Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SnO H C
POSCAR found : 4 types and 66 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 80 x 48 x 48...
creating 32 CUFFT plans with grid size 80 x 48 x 48...
creating 32 CUFFT plans with grid size 80 x 48 x 48...
creating 32 CUFFT plans with grid size 80 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.597388044664E+04 0.59739E+04 -0.16999E+05 10896 0.162E+03
DAV: 2 0.806082518912E+03 -0.51678E+04 -0.49763E+04 12088 0.465E+02
DAV: 3 -0.297295308918E+03 -0.11034E+04 -0.10801E+04 11856 0.240E+02
DAV: 4 -0.396282320874E+03 -0.98987E+02 -0.95974E+02 12872 0.754E+01
DAV: 5 -0.399954625226E+03 -0.36723E+01 -0.36441E+01 12968 0.147E+01 0.471E+01
DAV: 6 -0.344045481490E+03 0.55909E+02 -0.26684E+02 15568 0.788E+01 0.226E+01
DAV: 7 -0.345109200159E+03 -0.10637E+01 -0.51133E+01 15256 0.186E+01 0.198E+01
DAV: 8 -0.342686681899E+03 0.24225E+01 -0.45394E+01 16584 0.149E+01 0.173E+01
DAV: 9 -0.342342101287E+03 0.34458E+00 -0.23053E+01 15264 0.102E+01 0.173E+01
DAV: 10 -0.341345636297E+03 0.99646E+00 -0.26484E+01 16856 0.945E+00 0.124E+01
DAV: 11 -0.340447373236E+03 0.89826E+00 -0.10353E+01 16448 0.668E+00 0.954E+00
DAV: 12 -0.339907716551E+03 0.53966E+00 -0.60779E+00 14920 0.454E+00 0.763E+00
DAV: 13 -0.339804801017E+03 0.10292E+00 -0.33207E+00 14856 0.348E+00 0.658E+00
DAV: 14 -0.339636490304E+03 0.16831E+00 -0.10982E+00 15496 0.237E+00 0.428E+00
DAV: 15 -0.339630399203E+03 0.60911E-02 -0.12033E+00 15472 0.181E+00 0.377E+00
DAV: 16 -0.339591613595E+03 0.38786E-01 -0.54680E-01 14528 0.126E+00 0.258E+00
DAV: 17 -0.339574800771E+03 0.16813E-01 -0.24999E-01 15136 0.966E-01 0.196E+00
DAV: 18 -0.339571590082E+03 0.32107E-02 -0.26168E-01 16520 0.830E-01 0.192E+00
DAV: 19 -0.339566799836E+03 0.47902E-02 -0.15317E-01 16280 0.752E-01 0.166E+00
DAV: 20 -0.339558410612E+03 0.83892E-02 -0.12681E-01 16504 0.699E-01 0.110E+00
DAV: 21 -0.339557281624E+03 0.11290E-02 -0.53113E-02 14592 0.451E-01 0.731E-01
DAV: 22 -0.339556079590E+03 0.12020E-02 -0.17280E-02 13712 0.262E-01 0.425E-01
DAV: 23 -0.339556036332E+03 0.43258E-04 -0.75945E-03 13520 0.188E-01 0.307E-01
DAV: 24 -0.339557091563E+03 -0.10552E-02 -0.90240E-03 14696 0.184E-01 0.402E-01
DAV: 25 -0.339557266695E+03 -0.17513E-03 -0.68756E-03 14160 0.159E-01 0.241E-01
DAV: 26 -0.339558752411E+03 -0.14857E-02 -0.42484E-03 13688 0.132E-01 0.293E-01
DAV: 27 -0.339559244893E+03 -0.49248E-03 -0.32439E-03 13216 0.102E-01 0.186E-01
DAV: 28 -0.339560207461E+03 -0.96257E-03 -0.10679E-03 12392 0.714E-02 0.162E-01
DAV: 29 -0.339561197044E+03 -0.98958E-03 -0.10149E-03 11552 0.644E-02 0.153E-01
DAV: 30 -0.339562163587E+03 -0.96654E-03 -0.84800E-04 11280 0.517E-02 0.123E-01
DAV: 31 -0.339562685751E+03 -0.52216E-03 -0.58014E-04 11744 0.477E-02 0.746E-02
DAV: 32 -0.339563014971E+03 -0.32922E-03 -0.23924E-04 10432 0.331E-02 0.502E-02
DAV: 33 -0.339563340191E+03 -0.32522E-03 -0.54697E-05 9536 0.213E-02 0.240E-02
DAV: 34 -0.339563711731E+03 -0.37154E-03 -0.32488E-05 8888 0.165E-02 0.168E-02
DAV: 35 -0.339563875672E+03 -0.16394E-03 -0.11213E-05 7496 0.105E-02 0.113E-02
DAV: 36 -0.339563961031E+03 -0.85359E-04 -0.58694E-06 7344 0.727E-03 0.731E-03
DAV: 37 -0.339564022945E+03 -0.61914E-04 -0.59996E-06 7304 0.676E-03 0.550E-03
DAV: 38 -0.339564041243E+03 -0.18298E-04 -0.31007E-06 7376 0.479E-03 0.280E-03
DAV: 39 -0.339564050660E+03 -0.94168E-05 -0.18701E-06 7312 0.337E-03
1 F= -.33956405E+03 E0= -.33954164E+03 d E =-.339564E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.512E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.512E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291599038299E+03 0.47965E+02 -0.62460E+03 11640 0.168E+02 0.377E+01
DAV: 2 -0.367138953453E+03 -0.75540E+02 -0.95986E+02 14216 0.603E+01 0.316E+01
DAV: 3 -0.349984175675E+03 0.17155E+02 -0.73000E+01 14324 0.306E+01 0.291E+01
DAV: 4 -0.342498085841E+03 0.74861E+01 -0.34137E+01 15704 0.177E+01 0.189E+01
DAV: 5 -0.340187215266E+03 0.23109E+01 -0.15759E+01 13864 0.110E+01 0.181E+01
DAV: 6 -0.340195541686E+03 -0.83264E-02 -0.24228E+01 14176 0.960E+00 0.160E+01
DAV: 7 -0.339486394427E+03 0.70915E+00 -0.95994E+00 14032 0.513E+00 0.123E+01
DAV: 8 -0.339100234003E+03 0.38616E+00 -0.33472E+00 13632 0.306E+00 0.966E+00
DAV: 9 -0.338811511552E+03 0.28872E+00 -0.23881E+00 17120 0.323E+00 0.890E+00
DAV: 10 -0.338586316088E+03 0.22520E+00 -0.23095E+00 15464 0.294E+00 0.686E+00
DAV: 11 -0.338653122279E+03 -0.66806E-01 -0.38570E+00 16912 0.284E+00 0.692E+00
DAV: 12 -0.338623928033E+03 0.29194E-01 -0.22773E+00 17272 0.287E+00 0.775E+00
DAV: 13 -0.338637438533E+03 -0.13510E-01 -0.22207E+00 15992 0.206E+00 0.107E+01
DAV: 14 -0.338535501553E+03 0.10194E+00 -0.43785E+00 17688 0.238E+00 0.862E+00
DAV: 15 -0.338415911740E+03 0.11959E+00 -0.33645E-01 13576 0.102E+00 0.611E+00
DAV: 16 -0.338340010375E+03 0.75901E-01 -0.25089E-01 14656 0.774E-01 0.400E+00
DAV: 17 -0.338329413894E+03 0.10596E-01 -0.20407E-01 14736 0.644E-01 0.305E+00
DAV: 18 -0.338340588620E+03 -0.11175E-01 -0.13821E-01 15096 0.562E-01 0.342E+00
DAV: 19 -0.338302694231E+03 0.37894E-01 -0.10113E-01 15664 0.439E-01 0.157E+00
DAV: 20 -0.338307604193E+03 -0.49100E-02 -0.31746E-02 14176 0.283E-01 0.166E+00
DAV: 21 -0.338302270365E+03 0.53338E-02 -0.53364E-03 15088 0.179E-01 0.152E+00
DAV: 22 -0.338290047704E+03 0.12223E-01 -0.19304E-02 16328 0.354E-01 0.672E-01
DAV: 23 -0.338292098062E+03 -0.20504E-02 -0.93548E-03 13984 0.225E-01 0.623E-01
DAV: 24 -0.338290676478E+03 0.14216E-02 -0.10511E-02 14704 0.165E-01 0.409E-01
DAV: 25 -0.338291819576E+03 -0.11431E-02 -0.78608E-03 12800 0.234E-01 0.460E-01
DAV: 26 -0.338293372334E+03 -0.15528E-02 -0.39958E-03 14024 0.144E-01 0.700E-01
DAV: 27 -0.338292134568E+03 0.12378E-02 -0.93196E-03 15224 0.136E-01 0.309E-01
DAV: 28 -0.338293918051E+03 -0.17835E-02 -0.31041E-03 11232 0.976E-02 0.424E-01
DAV: 29 -0.338293499653E+03 0.41840E-03 -0.18211E-03 11048 0.628E-02 0.163E-01
DAV: 30 -0.338294334920E+03 -0.83527E-03 -0.72589E-04 10712 0.473E-02 0.722E-02
DAV: 31 -0.338294703405E+03 -0.36849E-03 -0.46270E-04 10440 0.356E-02 0.689E-02
DAV: 32 -0.338295045809E+03 -0.34240E-03 -0.21618E-04 9152 0.231E-02 0.515E-02
DAV: 33 -0.338295335881E+03 -0.29007E-03 -0.69885E-05 9504 0.155E-02 0.722E-02
DAV: 34 -0.338295507253E+03 -0.17137E-03 -0.15495E-04 8896 0.171E-02 0.286E-02
DAV: 35 -0.338295610009E+03 -0.10276E-03 -0.34842E-05 9048 0.124E-02 0.527E-02
DAV: 36 -0.338295647646E+03 -0.37636E-04 -0.42310E-05 7824 0.832E-03 0.686E-03
DAV: 37 -0.338295668598E+03 -0.20952E-04 -0.38934E-06 7576 0.526E-03 0.883E-03
DAV: 38 -0.338295686075E+03 -0.17477E-04 -0.25467E-06 7336 0.355E-03 0.421E-03
DAV: 39 -0.338295696193E+03 -0.10118E-04 -0.27183E-06 7448 0.291E-03 0.451E-03
DAV: 40 -0.338295700900E+03 -0.47070E-05 -0.94698E-07 7456 0.240E-03
2 F= -.33829570E+03 E0= -.33827172E+03 d E =0.126835E+01
trial-energy change: 1.268350 1 .order -18.449668 -51.204275 14.304938
step: 0.7816(harm= 0.7816) dis= 0.60832 next Energy= -359.575570 (dE=-0.200E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.340126268640E+03 -0.18306E+01 -0.41495E+02 11744 0.377E+01 0.739E+00
DAV: 2 -0.343927016784E+03 -0.38007E+01 -0.23183E+01 15720 0.117E+01 0.174E+01
DAV: 3 -0.341521787114E+03 0.24052E+01 -0.21620E+01 16864 0.867E+00 0.660E+00
DAV: 4 -0.341820028146E+03 -0.29824E+00 -0.43294E+00 16008 0.478E+00 0.108E+01
DAV: 5 -0.341383913641E+03 0.43611E+00 -0.40560E+00 15656 0.316E+00 0.550E+00
DAV: 6 -0.341484101678E+03 -0.10019E+00 -0.17814E+00 15216 0.186E+00 0.644E+00
DAV: 7 -0.341340469137E+03 0.14363E+00 -0.66566E-01 14152 0.127E+00 0.315E+00
DAV: 8 -0.341353563934E+03 -0.13095E-01 -0.33340E-01 14328 0.102E+00 0.264E+00
DAV: 9 -0.341338951536E+03 0.14612E-01 -0.23617E-01 16056 0.811E-01 0.164E+00
DAV: 10 -0.341342383442E+03 -0.34319E-02 -0.93680E-02 16728 0.683E-01 0.133E+00
DAV: 11 -0.341342867393E+03 -0.48395E-03 -0.72784E-02 16600 0.539E-01 0.117E+00
DAV: 12 -0.341337228719E+03 0.56387E-02 -0.46808E-02 16816 0.476E-01 0.679E-01
DAV: 13 -0.341338799186E+03 -0.15705E-02 -0.29158E-02 14992 0.301E-01 0.689E-01
DAV: 14 -0.341336824083E+03 0.19751E-02 -0.16881E-02 15128 0.214E-01 0.367E-01
DAV: 15 -0.341337182281E+03 -0.35820E-03 -0.54605E-03 14200 0.129E-01 0.305E-01
DAV: 16 -0.341336904213E+03 0.27807E-03 -0.21568E-03 13376 0.918E-02 0.162E-01
DAV: 17 -0.341337056918E+03 -0.15271E-03 -0.13675E-03 12416 0.663E-02 0.178E-01
DAV: 18 -0.341336925846E+03 0.13107E-03 -0.85175E-04 13256 0.552E-02 0.705E-02
DAV: 19 -0.341336988265E+03 -0.62419E-04 -0.38787E-04 12352 0.370E-02 0.831E-02
DAV: 20 -0.341336983094E+03 0.51707E-05 -0.25995E-04 8984 0.321E-02 0.520E-02
DAV: 21 -0.341336985388E+03 -0.22940E-05 -0.89627E-05 8200 0.202E-02
3 F= -.34133699E+03 E0= -.34131071E+03 d E =-.177293E+01
curvature: -0.39 expect dE=-0.105E+02 dE for cont linesearch -0.137E+01
ZBRENT: interpolating
opt : 0.6194 next Energy= -342.425479 (dE=-0.286E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.342800274316E+03 -0.14633E+01 -0.21863E+02 11280 0.261E+01 0.517E+00
DAV: 2 -0.345010622590E+03 -0.22103E+01 -0.12588E+01 15480 0.806E+00 0.151E+01
DAV: 3 -0.343443404186E+03 0.15672E+01 -0.13532E+01 17248 0.616E+00 0.494E+00
DAV: 4 -0.343692225586E+03 -0.24882E+00 -0.30394E+00 16152 0.334E+00 0.860E+00
DAV: 5 -0.343376666937E+03 0.31556E+00 -0.23570E+00 15624 0.224E+00 0.357E+00
DAV: 6 -0.343445237023E+03 -0.68570E-01 -0.67659E-01 14960 0.125E+00 0.409E+00
DAV: 7 -0.343402338658E+03 0.42898E-01 -0.35654E-01 14360 0.961E-01 0.283E+00
DAV: 8 -0.343396081084E+03 0.62576E-02 -0.27291E-01 14512 0.776E-01 0.182E+00
DAV: 9 -0.343394955660E+03 0.11254E-02 -0.18120E-01 15528 0.625E-01 0.144E+00
DAV: 10 -0.343387932533E+03 0.70231E-02 -0.64783E-02 16784 0.498E-01 0.663E-01
DAV: 11 -0.343393060614E+03 -0.51281E-02 -0.42194E-02 16248 0.383E-01 0.102E+00
DAV: 12 -0.343387503547E+03 0.55571E-02 -0.37852E-02 16536 0.324E-01 0.456E-01
DAV: 13 -0.343388797788E+03 -0.12942E-02 -0.11677E-02 14440 0.191E-01 0.462E-01
DAV: 14 -0.343388056999E+03 0.74079E-03 -0.69543E-03 15192 0.148E-01 0.249E-01
DAV: 15 -0.343388117158E+03 -0.60159E-04 -0.22654E-03 14120 0.971E-02 0.183E-01
DAV: 16 -0.343388034579E+03 0.82579E-04 -0.97131E-04 12872 0.609E-02 0.115E-01
DAV: 17 -0.343388075756E+03 -0.41177E-04 -0.67252E-04 12488 0.496E-02 0.119E-01
DAV: 18 -0.343388037346E+03 0.38410E-04 -0.54083E-04 12760 0.431E-02 0.658E-02
DAV: 19 -0.343388068488E+03 -0.31142E-04 -0.26478E-04 11376 0.301E-02 0.598E-02
DAV: 20 -0.343388074797E+03 -0.63095E-05 -0.14186E-04 8496 0.263E-02 0.367E-02
DAV: 21 -0.343388089709E+03 -0.14912E-04 -0.79383E-05 7696 0.183E-02 0.311E-02
DAV: 22 -0.343388099534E+03 -0.98245E-05 -0.34348E-05 7264 0.130E-02
4 F= -.34338810E+03 E0= -.34336114E+03 d E =-.382405E+01
curvature: -0.31 expect dE=-0.613E+01 dE for cont linesearch -0.811E+00
ZBRENT: bisectioning
opt : 0.3097 next Energy= -346.433594 (dE=-0.687E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.342120200022E+03 0.12679E+01 -0.99879E+02 11592 0.629E+01 0.682E+00
DAV: 2 -0.347013653650E+03 -0.48935E+01 -0.41232E+01 13144 0.131E+01 0.157E+01
DAV: 3 -0.345847326310E+03 0.11663E+01 -0.16723E+01 15824 0.693E+00 0.597E+00
DAV: 4 -0.346320392917E+03 -0.47307E+00 -0.61414E+00 16112 0.442E+00 0.118E+01
DAV: 5 -0.345566652223E+03 0.75374E+00 -0.36601E+00 16328 0.329E+00 0.407E+00
DAV: 6 -0.345650665331E+03 -0.84013E-01 -0.87579E-01 14568 0.171E+00 0.423E+00
DAV: 7 -0.345669436387E+03 -0.18771E-01 -0.62697E-01 15960 0.180E+00 0.453E+00
DAV: 8 -0.345607375174E+03 0.62061E-01 -0.49935E-01 16144 0.130E+00 0.406E+00
DAV: 9 -0.345587969731E+03 0.19405E-01 -0.54430E-01 16296 0.106E+00 0.277E+00
DAV: 10 -0.345569916936E+03 0.18053E-01 -0.16799E-01 13784 0.700E-01 0.167E+00
DAV: 11 -0.345574749637E+03 -0.48327E-02 -0.94872E-02 15000 0.528E-01 0.149E+00
DAV: 12 -0.345569911690E+03 0.48379E-02 -0.11410E-01 16544 0.552E-01 0.103E+00
DAV: 13 -0.345573543555E+03 -0.36319E-02 -0.78924E-02 16160 0.438E-01 0.111E+00
DAV: 14 -0.345567530371E+03 0.60132E-02 -0.45120E-02 15328 0.324E-01 0.490E-01
DAV: 15 -0.345568075295E+03 -0.54492E-03 -0.10876E-02 13992 0.180E-01 0.300E-01
DAV: 16 -0.345567986722E+03 0.88574E-04 -0.46210E-03 14280 0.125E-01 0.248E-01
DAV: 17 -0.345567807988E+03 0.17873E-03 -0.24076E-03 13280 0.841E-02 0.175E-01
DAV: 18 -0.345567780491E+03 0.27497E-04 -0.11046E-03 12528 0.110E-01 0.134E-01
DAV: 19 -0.345567751166E+03 0.29325E-04 -0.70516E-04 13792 0.666E-02 0.733E-02
DAV: 20 -0.345567864242E+03 -0.11308E-03 -0.37532E-04 13488 0.505E-02 0.857E-02
DAV: 21 -0.345567861272E+03 0.29695E-05 -0.24262E-04 11512 0.333E-02 0.362E-02
DAV: 22 -0.345567914811E+03 -0.53538E-04 -0.87301E-05 7880 0.242E-02 0.437E-02
DAV: 23 -0.345567934566E+03 -0.19755E-04 -0.73302E-05 7312 0.154E-02 0.259E-02
DAV: 24 -0.345567993698E+03 -0.59132E-04 -0.36340E-05 7240 0.175E-02 0.273E-02
DAV: 25 -0.345568063370E+03 -0.69672E-04 -0.29537E-05 8056 0.184E-02 0.135E-02
DAV: 26 -0.345568131475E+03 -0.68105E-04 -0.13950E-05 7976 0.101E-02 0.958E-03
DAV: 27 -0.345568162089E+03 -0.30614E-04 -0.70640E-06 7392 0.916E-03 0.903E-03
DAV: 28 -0.345568194829E+03 -0.32740E-04 -0.45292E-06 7288 0.548E-03 0.425E-03
DAV: 29 -0.345568218897E+03 -0.24068E-04 -0.24748E-06 7352 0.455E-03 0.237E-03
DAV: 30 -0.345568235907E+03 -0.17010E-04 -0.19278E-06 7344 0.358E-03 0.148E-03
DAV: 31 -0.345568242721E+03 -0.68134E-05 -0.10342E-06 7392 0.291E-03
5 F= -.34556824E+03 E0= -.34554380E+03 d E =-.600419E+01
curvature: -1.16 expect dE=-0.848E+01 dE for cont linesearch -0.686E-03
trial: gam= 0.13912 g(F)= 0.730E+01 g(S)= 0.000E+00 ort = 0.174E+00 (trialstep = 0.862E+00)
search vector abs. value= 0.834E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.344395937635E+03 0.11723E+01 -0.62809E+02 10912 0.405E+01 0.168E+01
DAV: 2 -0.348417189857E+03 -0.40213E+01 -0.50147E+01 14792 0.122E+01 0.136E+01
DAV: 3 -0.349354847321E+03 -0.93766E+00 -0.25245E+01 15488 0.107E+01 0.160E+01
DAV: 4 -0.346783491099E+03 0.25714E+01 -0.36783E+00 15568 0.583E+00 0.951E+00
DAV: 5 -0.346577518363E+03 0.20597E+00 -0.27565E+00 14096 0.298E+00 0.746E+00
DAV: 6 -0.346546885912E+03 0.30632E-01 -0.15578E+00 14144 0.234E+00 0.703E+00
DAV: 7 -0.346483624889E+03 0.63261E-01 -0.19598E+00 17376 0.243E+00 0.756E+00
DAV: 8 -0.346337128594E+03 0.14650E+00 -0.25110E+00 17192 0.194E+00 0.544E+00
DAV: 9 -0.346258823141E+03 0.78305E-01 -0.69416E-01 17792 0.178E+00 0.448E+00
DAV: 10 -0.346202813737E+03 0.56009E-01 -0.60561E-01 16200 0.132E+00 0.294E+00
DAV: 11 -0.346194978444E+03 0.78353E-02 -0.45514E-01 17008 0.125E+00 0.253E+00
DAV: 12 -0.346169837642E+03 0.25141E-01 -0.22293E-01 15384 0.868E-01 0.156E+00
DAV: 13 -0.346164998537E+03 0.48391E-02 -0.10720E-01 15008 0.580E-01 0.110E+00
DAV: 14 -0.346160981952E+03 0.40166E-02 -0.53277E-02 14632 0.488E-01 0.101E+00
DAV: 15 -0.346157312270E+03 0.36697E-02 -0.46967E-02 15480 0.408E-01 0.812E-01
DAV: 16 -0.346153690433E+03 0.36218E-02 -0.21744E-02 15368 0.310E-01 0.497E-01
DAV: 17 -0.346152870086E+03 0.82035E-03 -0.96618E-03 15280 0.197E-01 0.350E-01
DAV: 18 -0.346151966419E+03 0.90367E-03 -0.39656E-03 14088 0.141E-01 0.210E-01
DAV: 19 -0.346151823880E+03 0.14254E-03 -0.23792E-03 13488 0.940E-02 0.175E-01
DAV: 20 -0.346151569557E+03 0.25432E-03 -0.12156E-03 12920 0.807E-02 0.114E-01
DAV: 21 -0.346151657790E+03 -0.88233E-04 -0.16624E-03 12064 0.669E-02 0.163E-01
DAV: 22 -0.346151619852E+03 0.37939E-04 -0.93290E-04 11608 0.625E-02 0.723E-02
DAV: 23 -0.346151846269E+03 -0.22642E-03 -0.32087E-04 11656 0.455E-02 0.874E-02
DAV: 24 -0.346151938866E+03 -0.92597E-04 -0.18565E-04 10272 0.288E-02 0.375E-02
DAV: 25 -0.346152141506E+03 -0.20264E-03 -0.11856E-04 9432 0.245E-02 0.515E-02
DAV: 26 -0.346152259940E+03 -0.11843E-03 -0.87938E-05 8696 0.176E-02 0.340E-02
DAV: 27 -0.346152407310E+03 -0.14737E-03 -0.34430E-05 8488 0.146E-02 0.173E-02
DAV: 28 -0.346152484625E+03 -0.77315E-04 -0.19857E-05 7864 0.101E-02 0.158E-02
DAV: 29 -0.346152559708E+03 -0.75084E-04 -0.12468E-05 8096 0.847E-03 0.639E-03
DAV: 30 -0.346152608030E+03 -0.48322E-04 -0.52765E-06 7640 0.599E-03 0.549E-03
DAV: 31 -0.346152654009E+03 -0.45979E-04 -0.60817E-06 7936 0.472E-03 0.385E-03
DAV: 32 -0.346152670627E+03 -0.16619E-04 -0.20218E-06 7456 0.376E-03 0.174E-03
DAV: 33 -0.346152680583E+03 -0.99554E-05 -0.16175E-06 7352 0.248E-03
6 F= -.34615268E+03 E0= -.34612916E+03 d E =-.584438E+00
trial-energy change: -0.584438 1 .order -1.440691 -6.310864 3.429482
step: 0.4449(harm= 0.5585) dis= 0.10569 next Energy= -347.079266 (dE=-0.151E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.346821209603E+03 -0.66854E+00 -0.15256E+02 10832 0.200E+01 0.380E+00
DAV: 2 -0.347433517339E+03 -0.61231E+00 -0.53153E+00 13944 0.462E+00 0.863E+00
DAV: 3 -0.347126311563E+03 0.30721E+00 -0.21795E+00 15392 0.286E+00 0.486E+00
DAV: 4 -0.347209477290E+03 -0.83166E-01 -0.44007E-01 15408 0.177E+00 0.620E+00
DAV: 5 -0.347016769142E+03 0.19271E+00 -0.71899E-01 14984 0.170E+00 0.189E+00
DAV: 6 -0.347081485415E+03 -0.64716E-01 -0.50449E-01 14840 0.125E+00 0.293E+00
DAV: 7 -0.347053539013E+03 0.27946E-01 -0.38546E-01 16656 0.114E+00 0.226E+00
DAV: 8 -0.347050811337E+03 0.27277E-02 -0.34031E-01 15600 0.769E-01 0.180E+00
DAV: 9 -0.347038447916E+03 0.12363E-01 -0.13036E-01 15008 0.566E-01 0.856E-01
DAV: 10 -0.347039284170E+03 -0.83625E-03 -0.37282E-02 14144 0.372E-01 0.496E-01
DAV: 11 -0.347039940319E+03 -0.65615E-03 -0.15907E-02 14896 0.268E-01 0.542E-01
DAV: 12 -0.347038637016E+03 0.13033E-02 -0.11984E-02 14040 0.169E-01 0.252E-01
DAV: 13 -0.347039009247E+03 -0.37223E-03 -0.38430E-03 13912 0.123E-01 0.240E-01
DAV: 14 -0.347038759938E+03 0.24931E-03 -0.17268E-03 13472 0.842E-02 0.840E-02
DAV: 15 -0.347038876377E+03 -0.11644E-03 -0.43095E-04 11832 0.548E-02 0.826E-02
DAV: 16 -0.347038873661E+03 0.27160E-05 -0.30029E-04 11456 0.351E-02 0.612E-02
DAV: 17 -0.347038889730E+03 -0.16069E-04 -0.24020E-04 9064 0.282E-02 0.508E-02
DAV: 18 -0.347038914220E+03 -0.24490E-04 -0.13672E-04 7824 0.207E-02 0.375E-02
DAV: 19 -0.347038924827E+03 -0.10607E-04 -0.62984E-05 7352 0.143E-02 0.192E-02
DAV: 20 -0.347038943357E+03 -0.18530E-04 -0.22694E-05 7240 0.118E-02 0.186E-02
DAV: 21 -0.347038952924E+03 -0.95675E-05 -0.15236E-05 7264 0.846E-03
7 F= -.34703895E+03 E0= -.34701458E+03 d E =-.147071E+01
curvature: -0.27 expect dE=-0.531E+00 dE for cont linesearch -0.150E-04
trial: gam= 0.26530 g(F)= 0.194E+01 g(S)= 0.000E+00 ort = 0.214E-01 (trialstep = 0.779E+00)
search vector abs. value= 0.254E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.347611934714E+03 -0.57299E+00 -0.14651E+02 10856 0.243E+01 0.589E+00
DAV: 2 -0.352200255454E+03 -0.45883E+01 -0.19360E+01 15936 0.912E+00 0.218E+01
DAV: 3 -0.348035171240E+03 0.41651E+01 -0.28821E+01 15688 0.637E+00 0.703E+00
DAV: 4 -0.348120961468E+03 -0.85790E-01 -0.49692E+00 15264 0.430E+00 0.763E+00
DAV: 5 -0.347903845287E+03 0.21712E+00 -0.23638E+00 15720 0.265E+00 0.398E+00
DAV: 6 -0.347893652507E+03 0.10193E-01 -0.72186E-01 13720 0.138E+00 0.220E+00
DAV: 7 -0.347908624455E+03 -0.14972E-01 -0.27768E-01 13904 0.101E+00 0.221E+00
DAV: 8 -0.347893155973E+03 0.15468E-01 -0.23906E-01 15368 0.808E-01 0.166E+00
DAV: 9 -0.347888387366E+03 0.47686E-02 -0.63503E-02 15400 0.639E-01 0.107E+00
DAV: 10 -0.347891887924E+03 -0.35006E-02 -0.10191E-01 15176 0.527E-01 0.132E+00
DAV: 11 -0.347885884021E+03 0.60039E-02 -0.73670E-02 16056 0.414E-01 0.734E-01
DAV: 12 -0.347885057124E+03 0.82690E-03 -0.16274E-02 13704 0.243E-01 0.368E-01
DAV: 13 -0.347885294615E+03 -0.23749E-03 -0.44850E-03 13536 0.144E-01 0.291E-01
DAV: 14 -0.347885130066E+03 0.16455E-03 -0.21398E-03 13824 0.924E-02 0.204E-01
DAV: 15 -0.347885191535E+03 -0.61469E-04 -0.10578E-03 12176 0.696E-02 0.183E-01
DAV: 16 -0.347885135285E+03 0.56250E-04 -0.10669E-03 12400 0.653E-02 0.113E-01
DAV: 17 -0.347885174291E+03 -0.39005E-04 -0.69266E-04 11992 0.503E-02 0.858E-02
DAV: 18 -0.347885169648E+03 0.46426E-05 -0.33547E-04 11328 0.387E-02 0.454E-02
DAV: 19 -0.347885185919E+03 -0.16271E-04 -0.12116E-04 8200 0.232E-02 0.371E-02
DAV: 20 -0.347885198352E+03 -0.12433E-04 -0.39667E-05 7264 0.160E-02 0.196E-02
DAV: 21 -0.347885213515E+03 -0.15163E-04 -0.19898E-05 7272 0.108E-02 0.218E-02
DAV: 22 -0.347885237342E+03 -0.23827E-04 -0.30736E-05 7248 0.108E-02 0.243E-02
DAV: 23 -0.347885259560E+03 -0.22217E-04 -0.20650E-05 7568 0.102E-02 0.115E-02
DAV: 24 -0.347885287534E+03 -0.27975E-04 -0.98782E-06 7424 0.871E-03 0.118E-02
DAV: 25 -0.347885296028E+03 -0.84942E-05 -0.68048E-06 7336 0.643E-03
8 F= -.34788530E+03 E0= -.34786107E+03 d E =-.846343E+00
trial-energy change: -0.846343 1 .order -0.865658 -1.517078 -0.214237
step: 0.9216(harm= 0.9066) dis= 0.10027 next Energy= -347.904864 (dE=-0.866E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.347898222679E+03 -0.12935E-01 -0.49196E+00 10832 0.445E+00 0.139E+00
DAV: 2 -0.348283175742E+03 -0.38495E+00 -0.21135E+00 16976 0.207E+00 0.659E+00
DAV: 3 -0.347884763987E+03 0.39841E+00 -0.69326E-01 16456 0.180E+00 0.181E+00
DAV: 4 -0.347899334290E+03 -0.14570E-01 -0.11473E-01 12952 0.699E-01 0.716E-01
DAV: 5 -0.347907220296E+03 -0.78860E-02 -0.42306E-02 14584 0.439E-01 0.822E-01
DAV: 6 -0.347904861137E+03 0.23592E-02 -0.24308E-02 14656 0.305E-01 0.377E-01
DAV: 7 -0.347905338961E+03 -0.47782E-03 -0.75158E-03 13480 0.168E-01 0.333E-01
DAV: 8 -0.347905204037E+03 0.13492E-03 -0.69225E-03 13744 0.122E-01 0.295E-01
DAV: 9 -0.347905146992E+03 0.57045E-04 -0.36162E-03 14240 0.127E-01 0.213E-01
DAV: 10 -0.347904972425E+03 0.17457E-03 -0.14231E-03 13088 0.867E-02 0.110E-01
DAV: 11 -0.347904997251E+03 -0.24825E-04 -0.75677E-04 13408 0.572E-02 0.111E-01
DAV: 12 -0.347904946328E+03 0.50923E-04 -0.42266E-04 11864 0.382E-02 0.542E-02
DAV: 13 -0.347904954579E+03 -0.82509E-05 -0.12896E-04 8992 0.232E-02 0.382E-02
DAV: 14 -0.347904951558E+03 0.30206E-05 -0.39525E-05 7120 0.165E-02
9 F= -.34790495E+03 E0= -.34788073E+03 d E =-.865999E+00
curvature: -0.58 expect dE=-0.115E+01 dE for cont linesearch -0.221E-06
trial: gam= 0.92669 g(F)= 0.197E+01 g(S)= 0.000E+00 ort = 0.982E-03 (trialstep = 0.494E+00)
search vector abs. value= 0.415E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348271858285E+03 -0.36690E+00 -0.11339E+02 10720 0.207E+01 0.527E+00
DAV: 2 -0.352353344485E+03 -0.40815E+01 -0.15023E+01 16736 0.817E+00 0.217E+01
DAV: 3 -0.348449500509E+03 0.39038E+01 -0.27909E+01 15328 0.602E+00 0.605E+00
DAV: 4 -0.348647411565E+03 -0.19791E+00 -0.36728E+00 14676 0.355E+00 0.720E+00
DAV: 5 -0.348409370989E+03 0.23804E+00 -0.18415E+00 15424 0.245E+00 0.225E+00
DAV: 6 -0.348465370786E+03 -0.56000E-01 -0.30183E-01 13128 0.105E+00 0.217E+00
DAV: 7 -0.348450303089E+03 0.15068E-01 -0.17108E-01 14152 0.813E-01 0.132E+00
DAV: 8 -0.348455781663E+03 -0.54786E-02 -0.98031E-02 14576 0.583E-01 0.158E+00
DAV: 9 -0.348444305068E+03 0.11477E-01 -0.54819E-02 14856 0.508E-01 0.611E-01
DAV: 10 -0.348449897156E+03 -0.55921E-02 -0.38122E-02 15128 0.363E-01 0.986E-01
DAV: 11 -0.348444894073E+03 0.50031E-02 -0.24212E-02 13936 0.263E-01 0.341E-01
DAV: 12 -0.348446255046E+03 -0.13610E-02 -0.51578E-03 12856 0.144E-01 0.293E-01
DAV: 13 -0.348446068363E+03 0.18668E-03 -0.26687E-03 13928 0.954E-02 0.215E-01
DAV: 14 -0.348446013894E+03 0.54469E-04 -0.82770E-04 12624 0.590E-02 0.158E-01
DAV: 15 -0.348446056169E+03 -0.42275E-04 -0.54969E-04 11264 0.576E-02 0.125E-01
DAV: 16 -0.348446068750E+03 -0.12581E-04 -0.95602E-04 12656 0.485E-02 0.109E-01
DAV: 17 -0.348446030296E+03 0.38454E-04 -0.38756E-04 11408 0.402E-02 0.392E-02
DAV: 18 -0.348446044860E+03 -0.14563E-04 -0.10687E-04 9784 0.220E-02 0.344E-02
DAV: 19 -0.348446047701E+03 -0.28411E-05 -0.59169E-05 6920 0.158E-02
10 F= -.34844605E+03 E0= -.34842177E+03 d E =-.541096E+00
trial-energy change: -0.541096 1 .order -0.544850 -0.972122 -0.117577
step: 0.5643(harm= 0.5622) dis= 0.10751 next Energy= -348.454377 (dE=-0.549E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348452189377E+03 -0.61445E-02 -0.22882E+00 10736 0.294E+00 0.920E-01
DAV: 2 -0.348660773517E+03 -0.20858E+00 -0.10915E+00 17896 0.139E+00 0.560E+00
DAV: 3 -0.348426057917E+03 0.23472E+00 -0.12310E-01 16472 0.125E+00 0.921E-01
DAV: 4 -0.348452245036E+03 -0.26187E-01 -0.42268E-02 12168 0.436E-01 0.441E-01
DAV: 5 -0.348455524978E+03 -0.32799E-02 -0.14175E-02 14272 0.266E-01 0.494E-01
DAV: 6 -0.348454625972E+03 0.89901E-03 -0.83334E-03 14340 0.162E-01 0.221E-01
DAV: 7 -0.348454854508E+03 -0.22854E-03 -0.24929E-03 13696 0.976E-02 0.190E-01
DAV: 8 -0.348454814965E+03 0.39543E-04 -0.21873E-03 13176 0.730E-02 0.168E-01
DAV: 9 -0.348454828618E+03 -0.13653E-04 -0.14402E-03 12688 0.731E-02 0.157E-01
DAV: 10 -0.348454709513E+03 0.11910E-03 -0.71982E-04 12592 0.512E-02 0.591E-02
DAV: 11 -0.348454745042E+03 -0.35529E-04 -0.29245E-04 11208 0.336E-02 0.661E-02
DAV: 12 -0.348454726592E+03 0.18451E-04 -0.20239E-04 8464 0.247E-02 0.324E-02
DAV: 13 -0.348454729647E+03 -0.30555E-05 -0.51826E-05 6976 0.161E-02
11 F= -.34845473E+03 E0= -.34843043E+03 d E =-.549778E+00
curvature: -0.59 expect dE=-0.635E+00 dE for cont linesearch -0.820E-05
trial: gam= 0.40845 g(F)= 0.107E+01 g(S)= 0.000E+00 ort = 0.758E-02 (trialstep = 0.508E+00)
search vector abs. value= 0.177E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348726662442E+03 -0.27194E+00 -0.56044E+01 10976 0.147E+01 0.264E+00
DAV: 2 -0.349671938847E+03 -0.94528E+00 -0.59761E+00 14864 0.424E+00 0.105E+01
DAV: 3 -0.348845384780E+03 0.82655E+00 -0.51450E+00 15232 0.352E+00 0.311E+00
DAV: 4 -0.348881685825E+03 -0.36301E-01 -0.87116E-01 14200 0.180E+00 0.343E+00
DAV: 5 -0.348841191518E+03 0.40494E-01 -0.48687E-01 15160 0.135E+00 0.169E+00
DAV: 6 -0.348849846100E+03 -0.86546E-02 -0.17785E-01 13992 0.756E-01 0.161E+00
DAV: 7 -0.348838944319E+03 0.10902E-01 -0.86204E-02 13960 0.526E-01 0.857E-01
DAV: 8 -0.348843011233E+03 -0.40669E-02 -0.55451E-02 14168 0.362E-01 0.104E+00
DAV: 9 -0.348839359053E+03 0.36522E-02 -0.29937E-02 16928 0.369E-01 0.578E-01
DAV: 10 -0.348839530953E+03 -0.17190E-03 -0.16196E-02 16168 0.262E-01 0.478E-01
DAV: 11 -0.348839090645E+03 0.44031E-03 -0.10995E-02 14544 0.184E-01 0.364E-01
DAV: 12 -0.348838579142E+03 0.51150E-03 -0.35182E-03 14688 0.116E-01 0.115E-01
DAV: 13 -0.348838783101E+03 -0.20396E-03 -0.90074E-04 12688 0.624E-02 0.151E-01
DAV: 14 -0.348838699588E+03 0.83513E-04 -0.81730E-04 12568 0.518E-02 0.943E-02
DAV: 15 -0.348838706100E+03 -0.65117E-05 -0.44329E-04 11416 0.447E-02 0.726E-02
DAV: 16 -0.348838680638E+03 0.25462E-04 -0.21145E-04 10592 0.338E-02 0.444E-02
DAV: 17 -0.348838683047E+03 -0.24087E-05 -0.10558E-04 8504 0.248E-02 0.406E-02
DAV: 18 -0.348838675360E+03 0.76868E-05 -0.46803E-05 7248 0.178E-02
12 F= -.34883868E+03 E0= -.34881397E+03 d E =-.383946E+00
trial-energy change: -0.383946 1 .order -0.380471 -0.546454 -0.214488
step: 0.8069(harm= 0.8366) dis= 0.08024 next Energy= -348.902390 (dE=-0.448E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348862291063E+03 -0.23608E-01 -0.19311E+01 10888 0.860E+00 0.145E+00
DAV: 2 -0.349199020022E+03 -0.33673E+00 -0.20860E+00 14696 0.230E+00 0.648E+00
DAV: 3 -0.348876033533E+03 0.32299E+00 -0.39182E-01 14568 0.184E+00 0.149E+00
DAV: 4 -0.348918833015E+03 -0.42799E-01 -0.22420E-01 14016 0.956E-01 0.200E+00
DAV: 5 -0.348903034133E+03 0.15799E-01 -0.13869E-01 15504 0.717E-01 0.963E-01
DAV: 6 -0.348905655858E+03 -0.26217E-02 -0.50651E-02 13424 0.393E-01 0.789E-01
DAV: 7 -0.348904097617E+03 0.15582E-02 -0.23363E-02 13824 0.284E-01 0.508E-01
DAV: 8 -0.348905208461E+03 -0.11108E-02 -0.21591E-02 15016 0.220E-01 0.629E-01
DAV: 9 -0.348903974052E+03 0.12344E-02 -0.12861E-02 15880 0.213E-01 0.376E-01
DAV: 10 -0.348903675586E+03 0.29847E-03 -0.50999E-03 14824 0.136E-01 0.198E-01
DAV: 11 -0.348903739418E+03 -0.63832E-04 -0.21049E-03 13680 0.852E-02 0.152E-01
DAV: 12 -0.348903649490E+03 0.89927E-04 -0.71197E-04 13240 0.594E-02 0.614E-02
DAV: 13 -0.348903672707E+03 -0.23217E-04 -0.25793E-04 11208 0.344E-02 0.688E-02
DAV: 14 -0.348903656955E+03 0.15752E-04 -0.17470E-04 8896 0.288E-02 0.502E-02
DAV: 15 -0.348903652955E+03 0.40009E-05 -0.13993E-04 8040 0.232E-02 0.410E-02
DAV: 16 -0.348903647470E+03 0.54848E-05 -0.71724E-05 7288 0.175E-02
13 F= -.34890365E+03 E0= -.34887866E+03 d E =-.448918E+00
curvature: -0.68 expect dE=-0.561E+00 dE for cont linesearch -0.212E-04
trial: gam= 0.71749 g(F)= 0.821E+00 g(S)= 0.000E+00 ort = 0.742E-02 (trialstep = 0.568E+00)
search vector abs. value= 0.174E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348977855504E+03 -0.74203E-01 -0.73573E+01 10720 0.169E+01 0.331E+00
DAV: 2 -0.351022058107E+03 -0.20442E+01 -0.88120E+00 15632 0.533E+00 0.180E+01
DAV: 3 -0.349125678531E+03 0.18964E+01 -0.13353E+01 15056 0.407E+00 0.495E+00
DAV: 4 -0.349137423909E+03 -0.11745E-01 -0.92637E-01 14672 0.217E+00 0.341E+00
DAV: 5 -0.349144649565E+03 -0.72257E-02 -0.64461E-01 14464 0.167E+00 0.272E+00
DAV: 6 -0.349128762241E+03 0.15887E-01 -0.27321E-01 14752 0.113E+00 0.193E+00
DAV: 7 -0.349117981876E+03 0.10780E-01 -0.15426E-01 13336 0.583E-01 0.986E-01
DAV: 8 -0.349126813927E+03 -0.88321E-02 -0.70481E-02 14384 0.482E-01 0.143E+00
DAV: 9 -0.349119598567E+03 0.72154E-02 -0.82272E-02 15064 0.434E-01 0.870E-01
DAV: 10 -0.349120663522E+03 -0.10650E-02 -0.30977E-02 15176 0.348E-01 0.796E-01
DAV: 11 -0.349117826444E+03 0.28371E-02 -0.14921E-02 16872 0.267E-01 0.389E-01
DAV: 12 -0.349117852682E+03 -0.26238E-04 -0.37164E-03 13656 0.141E-01 0.268E-01
DAV: 13 -0.349117568913E+03 0.28377E-03 -0.14596E-03 13808 0.946E-02 0.196E-01
DAV: 14 -0.349117515959E+03 0.52954E-04 -0.11624E-03 13016 0.680E-02 0.170E-01
DAV: 15 -0.349117426688E+03 0.89271E-04 -0.48350E-04 11656 0.473E-02 0.913E-02
DAV: 16 -0.349117474148E+03 -0.47460E-04 -0.24997E-04 11488 0.411E-02 0.884E-02
DAV: 17 -0.349117477595E+03 -0.34471E-05 -0.27712E-04 10600 0.349E-02 0.664E-02
DAV: 18 -0.349117481193E+03 -0.35984E-05 -0.17053E-04 9656 0.275E-02 0.394E-02
DAV: 19 -0.349117506210E+03 -0.25017E-04 -0.79279E-05 7808 0.203E-02 0.349E-02
DAV: 20 -0.349117519693E+03 -0.13483E-04 -0.45682E-05 7688 0.148E-02 0.145E-02
DAV: 21 -0.349117560228E+03 -0.40535E-04 -0.28193E-05 7312 0.156E-02 0.253E-02
DAV: 22 -0.349117575799E+03 -0.15571E-04 -0.30579E-05 8216 0.113E-02 0.154E-02
DAV: 23 -0.349117602267E+03 -0.26468E-04 -0.14209E-05 7136 0.102E-02 0.177E-02
DAV: 24 -0.349117620606E+03 -0.18339E-04 -0.11122E-05 7512 0.809E-03 0.131E-02
DAV: 25 -0.349117630225E+03 -0.96187E-05 -0.76192E-06 7296 0.599E-03
14 F= -.34911763E+03 E0= -.34909257E+03 d E =-.213983E+00
trial-energy change: -0.213983 1 .order -0.213879 -0.469375 0.041617
step: 0.5217(harm= 0.5217) dis= 0.05940 next Energy= -349.119221 (dE=-0.216E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349118472209E+03 -0.85160E-03 -0.48809E-01 10768 0.138E+00 0.275E-01
DAV: 2 -0.349138942637E+03 -0.20470E-01 -0.89322E-02 15904 0.439E-01 0.243E+00
DAV: 3 -0.349111214866E+03 0.27728E-01 -0.84158E-02 15208 0.434E-01 0.319E-01
DAV: 4 -0.349119365474E+03 -0.81506E-02 -0.52947E-03 11788 0.155E-01 0.261E-01
DAV: 5 -0.349119427920E+03 -0.62446E-04 -0.28586E-03 12280 0.111E-01 0.203E-01
DAV: 6 -0.349119286035E+03 0.14188E-03 -0.14046E-03 11840 0.691E-02 0.816E-02
DAV: 7 -0.349119390226E+03 -0.10419E-03 -0.60402E-04 11152 0.426E-02 0.121E-01
DAV: 8 -0.349119341287E+03 0.48939E-04 -0.68316E-04 11536 0.382E-02 0.844E-02
DAV: 9 -0.349119333897E+03 0.73904E-05 -0.26813E-04 9280 0.307E-02 0.481E-02
DAV: 10 -0.349119332896E+03 0.10011E-05 -0.87982E-05 7936 0.218E-02
15 F= -.34911933E+03 E0= -.34909430E+03 d E =-.215685E+00
curvature: -0.55 expect dE=-0.233E+00 dE for cont linesearch -0.313E-06
trial: gam= 0.50217 g(F)= 0.424E+00 g(S)= 0.000E+00 ort = 0.996E-03 (trialstep = 0.559E+00)
search vector abs. value= 0.865E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349198012672E+03 -0.78679E-01 -0.43467E+01 10720 0.133E+01 0.349E+00
DAV: 2 -0.351950874436E+03 -0.27529E+01 -0.92971E+00 17608 0.582E+00 0.191E+01
DAV: 3 -0.349280920435E+03 0.26700E+01 -0.12937E+01 15976 0.445E+00 0.531E+00
DAV: 4 -0.349266458078E+03 0.14462E-01 -0.80196E-01 14736 0.221E+00 0.301E+00
DAV: 5 -0.349285751336E+03 -0.19293E-01 -0.63361E-01 14176 0.157E+00 0.239E+00
DAV: 6 -0.349271318837E+03 0.14432E-01 -0.17951E-01 13776 0.992E-01 0.132E+00
DAV: 7 -0.349268210098E+03 0.31087E-02 -0.71234E-02 12872 0.446E-01 0.704E-01
DAV: 8 -0.349271744082E+03 -0.35340E-02 -0.33664E-02 14224 0.359E-01 0.937E-01
DAV: 9 -0.349269571180E+03 0.21729E-02 -0.40833E-02 14888 0.294E-01 0.686E-01
DAV: 10 -0.349269294884E+03 0.27630E-03 -0.18545E-02 15912 0.268E-01 0.517E-01
DAV: 11 -0.349268405819E+03 0.88906E-03 -0.82190E-03 15216 0.188E-01 0.330E-01
DAV: 12 -0.349268237050E+03 0.16877E-03 -0.33378E-03 14600 0.111E-01 0.241E-01
DAV: 13 -0.349268028901E+03 0.20815E-03 -0.10864E-03 13200 0.787E-02 0.158E-01
DAV: 14 -0.349268007600E+03 0.21302E-04 -0.63815E-04 12544 0.463E-02 0.136E-01
DAV: 15 -0.349267956125E+03 0.51475E-04 -0.33232E-04 11416 0.361E-02 0.895E-02
DAV: 16 -0.349267969585E+03 -0.13460E-04 -0.21740E-04 10784 0.308E-02 0.821E-02
DAV: 17 -0.349267949260E+03 0.20325E-04 -0.13666E-04 9352 0.280E-02 0.395E-02
DAV: 18 -0.349267960483E+03 -0.11223E-04 -0.99864E-05 8864 0.221E-02 0.444E-02
DAV: 19 -0.349267953227E+03 0.72557E-05 -0.52185E-05 7048 0.163E-02
16 F= -.34926795E+03 E0= -.34924351E+03 d E =-.148620E+00
trial-energy change: -0.148620 1 .order -0.147823 -0.237128 -0.058518
step: 0.7355(harm= 0.7418) dis= 0.07057 next Energy= -349.277238 (dE=-0.158E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349270907025E+03 -0.29465E-02 -0.43546E+00 10720 0.421E+00 0.119E+00
DAV: 2 -0.349682005334E+03 -0.41110E+00 -0.19775E+00 17872 0.195E+00 0.893E+00
DAV: 3 -0.349232017390E+03 0.44999E+00 -0.16124E+00 16448 0.187E+00 0.134E+00
DAV: 4 -0.349278466613E+03 -0.46449E-01 -0.11917E-01 12264 0.718E-01 0.112E+00
DAV: 5 -0.349277788420E+03 0.67819E-03 -0.51618E-02 13888 0.497E-01 0.646E-01
DAV: 6 -0.349278345190E+03 -0.55677E-03 -0.22469E-02 13496 0.282E-01 0.556E-01
DAV: 7 -0.349277380575E+03 0.96461E-03 -0.95439E-03 13216 0.168E-01 0.269E-01
DAV: 8 -0.349277542108E+03 -0.16153E-03 -0.35587E-03 12952 0.981E-02 0.222E-01
DAV: 9 -0.349277517583E+03 0.24525E-04 -0.16617E-03 12744 0.919E-02 0.174E-01
DAV: 10 -0.349277448194E+03 0.69389E-04 -0.10571E-03 13048 0.751E-02 0.128E-01
DAV: 11 -0.349277488356E+03 -0.40161E-04 -0.87649E-04 13064 0.662E-02 0.136E-01
DAV: 12 -0.349277396882E+03 0.91473E-04 -0.46173E-04 12536 0.462E-02 0.517E-02
DAV: 13 -0.349277410028E+03 -0.13146E-04 -0.11620E-04 9032 0.250E-02 0.400E-02
DAV: 14 -0.349277405652E+03 0.43764E-05 -0.53246E-05 6880 0.165E-02
17 F= -.34927741E+03 E0= -.34925312E+03 d E =-.158073E+00
curvature: -0.75 expect dE=-0.309E+00 dE for cont linesearch -0.524E-06
trial: gam= 0.91587 g(F)= 0.409E+00 g(S)= 0.000E+00 ort = 0.775E-03 (trialstep = 0.452E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349333394500E+03 -0.55984E-01 -0.42862E+01 10720 0.129E+01 0.322E+00
DAV: 2 -0.351899579378E+03 -0.25662E+01 -0.83914E+00 17552 0.552E+00 0.192E+01
DAV: 3 -0.349373137105E+03 0.25264E+01 -0.12132E+01 16056 0.427E+00 0.469E+00
DAV: 4 -0.349394986890E+03 -0.21850E-01 -0.66196E-01 14640 0.200E+00 0.253E+00
DAV: 5 -0.349426264104E+03 -0.31277E-01 -0.47418E-01 13952 0.146E+00 0.247E+00
DAV: 6 -0.349405135565E+03 0.21129E-01 -0.20146E-01 14328 0.984E-01 0.140E+00
DAV: 7 -0.349401824531E+03 0.33110E-02 -0.69743E-02 13008 0.420E-01 0.633E-01
DAV: 8 -0.349405855828E+03 -0.40313E-02 -0.30413E-02 14128 0.317E-01 0.915E-01
DAV: 9 -0.349403344004E+03 0.25118E-02 -0.33639E-02 15024 0.271E-01 0.604E-01
DAV: 10 -0.349403663683E+03 -0.31968E-03 -0.15400E-02 15456 0.243E-01 0.503E-01
DAV: 11 -0.349402815851E+03 0.84783E-03 -0.91732E-03 15328 0.185E-01 0.354E-01
DAV: 12 -0.349402529789E+03 0.28606E-03 -0.39400E-03 14792 0.116E-01 0.242E-01
DAV: 13 -0.349402352639E+03 0.17715E-03 -0.10809E-03 12568 0.793E-02 0.169E-01
DAV: 14 -0.349402298080E+03 0.54558E-04 -0.53110E-04 12680 0.494E-02 0.137E-01
DAV: 15 -0.349402249260E+03 0.48820E-04 -0.29616E-04 11400 0.381E-02 0.992E-02
DAV: 16 -0.349402248061E+03 0.11992E-05 -0.24439E-04 11240 0.279E-02 0.799E-02
DAV: 17 -0.349402231687E+03 0.16375E-04 -0.10663E-04 9496 0.278E-02 0.337E-02
DAV: 18 -0.349402246721E+03 -0.15034E-04 -0.88714E-05 9152 0.212E-02 0.480E-02
DAV: 19 -0.349402236253E+03 0.10468E-04 -0.59221E-05 6864 0.165E-02 0.189E-02
DAV: 20 -0.349402238929E+03 -0.26762E-05 -0.97702E-06 6752 0.959E-03
18 F= -.34940224E+03 E0= -.34937844E+03 d E =-.124833E+00
trial-energy change: -0.124833 1 .order -0.124278 -0.185336 -0.063220
step: 0.6771(harm= 0.6863) dis= 0.08576 next Energy= -349.418029 (dE=-0.141E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349402021717E+03 0.21454E-03 -0.10590E+01 10736 0.643E+00 0.166E+00
DAV: 2 -0.350242482289E+03 -0.84046E+00 -0.34255E+00 17704 0.282E+00 0.142E+01
DAV: 3 -0.349339962749E+03 0.90252E+00 -0.59438E+00 16496 0.244E+00 0.189E+00
DAV: 4 -0.349419026983E+03 -0.79064E-01 -0.19878E-01 13248 0.100E+00 0.164E+00
DAV: 5 -0.349420441420E+03 -0.14144E-02 -0.99434E-02 13992 0.745E-01 0.104E+00
DAV: 6 -0.349422146444E+03 -0.17050E-02 -0.56948E-02 14320 0.494E-01 0.102E+00
DAV: 7 -0.349417662737E+03 0.44837E-02 -0.26606E-02 12964 0.267E-01 0.328E-01
DAV: 8 -0.349419178009E+03 -0.15153E-02 -0.70488E-03 12832 0.157E-01 0.402E-01
DAV: 9 -0.349418817472E+03 0.36054E-03 -0.66018E-03 14352 0.130E-01 0.320E-01
DAV: 10 -0.349418641500E+03 0.17597E-03 -0.36998E-03 13328 0.119E-01 0.235E-01
DAV: 11 -0.349418576455E+03 0.65045E-04 -0.23257E-03 12888 0.960E-02 0.200E-01
DAV: 12 -0.349418402341E+03 0.17411E-03 -0.10669E-03 13792 0.681E-02 0.101E-01
DAV: 13 -0.349418402060E+03 0.28150E-06 -0.29525E-04 11808 0.442E-02 0.790E-02
DAV: 14 -0.349418382835E+03 0.19224E-04 -0.13847E-04 10408 0.262E-02 0.600E-02
DAV: 15 -0.349418377130E+03 0.57049E-05 -0.80526E-05 7448 0.197E-02
19 F= -.34941838E+03 E0= -.34939482E+03 d E =-.140971E+00
curvature: -0.95 expect dE=-0.330E+00 dE for cont linesearch -0.672E-06
trial: gam= 0.82718 g(F)= 0.347E+00 g(S)= 0.000E+00 ort = 0.897E-03 (trialstep = 0.497E+00)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349408991659E+03 0.93912E-02 -0.54315E+01 10720 0.143E+01 0.241E+00
DAV: 2 -0.350965820498E+03 -0.15568E+01 -0.62247E+00 15112 0.452E+00 0.183E+01
DAV: 3 -0.349424664491E+03 0.15412E+01 -0.95909E+00 14600 0.343E+00 0.291E+00
DAV: 4 -0.349536815070E+03 -0.11215E+00 -0.49798E-01 14712 0.154E+00 0.276E+00
DAV: 5 -0.349534003166E+03 0.28119E-02 -0.33826E-01 14064 0.119E+00 0.197E+00
DAV: 6 -0.349533966814E+03 0.36352E-04 -0.18451E-01 14736 0.766E-01 0.166E+00
DAV: 7 -0.349522312494E+03 0.11654E-01 -0.78736E-02 14296 0.528E-01 0.586E-01
DAV: 8 -0.349528282571E+03 -0.59701E-02 -0.32035E-02 13496 0.352E-01 0.925E-01
DAV: 9 -0.349524752154E+03 0.35304E-02 -0.31975E-02 15360 0.295E-01 0.569E-01
DAV: 10 -0.349524747427E+03 0.47267E-05 -0.11981E-02 14568 0.207E-01 0.412E-01
DAV: 11 -0.349524309018E+03 0.43841E-03 -0.61091E-03 14720 0.169E-01 0.315E-01
DAV: 12 -0.349524039608E+03 0.26941E-03 -0.36727E-03 14592 0.120E-01 0.215E-01
DAV: 13 -0.349523969887E+03 0.69721E-04 -0.15143E-03 12480 0.750E-02 0.157E-01
DAV: 14 -0.349523911210E+03 0.58677E-04 -0.58845E-04 12104 0.513E-02 0.987E-02
DAV: 15 -0.349523915479E+03 -0.42689E-05 -0.35699E-04 11192 0.386E-02 0.908E-02
DAV: 16 -0.349523892242E+03 0.23237E-04 -0.20697E-04 10464 0.316E-02 0.517E-02
DAV: 17 -0.349523902086E+03 -0.98439E-05 -0.10305E-04 8984 0.266E-02 0.434E-02
DAV: 18 -0.349523901560E+03 0.52513E-06 -0.95461E-05 7456 0.238E-02
20 F= -.34952390E+03 E0= -.34950047E+03 d E =-.105524E+00
trial-energy change: -0.105524 1 .order -0.105706 -0.172971 -0.038441
step: 0.6393(harm= 0.6393) dis= 0.09184 next Energy= -349.529575 (dE=-0.111E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349520976990E+03 0.29251E-02 -0.44289E+00 10720 0.408E+00 0.657E-01
DAV: 2 -0.349649555502E+03 -0.12858E+00 -0.66628E-01 15200 0.122E+00 0.641E+00
DAV: 3 -0.349489802426E+03 0.15975E+00 -0.33103E-01 14664 0.111E+00 0.858E-01
DAV: 4 -0.349531524577E+03 -0.41722E-01 -0.36362E-02 11548 0.363E-01 0.794E-01
DAV: 5 -0.349529537536E+03 0.19870E-02 -0.16628E-02 14048 0.289E-01 0.375E-01
DAV: 6 -0.349530081952E+03 -0.54442E-03 -0.63408E-03 14152 0.170E-01 0.365E-01
DAV: 7 -0.349529762171E+03 0.31978E-03 -0.43240E-03 14304 0.129E-01 0.242E-01
DAV: 8 -0.349529805391E+03 -0.43220E-04 -0.34046E-03 13008 0.886E-02 0.206E-01
DAV: 9 -0.349529812908E+03 -0.75170E-05 -0.19192E-03 12104 0.796E-02 0.186E-01
DAV: 10 -0.349529684530E+03 0.12838E-03 -0.94060E-04 12304 0.554E-02 0.107E-01
DAV: 11 -0.349529726854E+03 -0.42324E-04 -0.50344E-04 11464 0.423E-02 0.114E-01
DAV: 12 -0.349529677568E+03 0.49286E-04 -0.23816E-04 9088 0.340E-02 0.572E-02
DAV: 13 -0.349529687829E+03 -0.10261E-04 -0.72163E-05 7712 0.178E-02 0.470E-02
DAV: 14 -0.349529685935E+03 0.18945E-05 -0.47401E-05 6896 0.153E-02
21 F= -.34952969E+03 E0= -.34950620E+03 d E =-.111309E+00
curvature: -1.03 expect dE=-0.270E+00 dE for cont linesearch -0.440E-05
trial: gam= 0.73752 g(F)= 0.261E+00 g(S)= 0.000E+00 ort = 0.219E-02 (trialstep = 0.526E+00)
search vector abs. value= 0.876E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349507517768E+03 0.22170E-01 -0.50680E+01 10736 0.139E+01 0.192E+00
DAV: 2 -0.350488653744E+03 -0.98114E+00 -0.46132E+00 14192 0.377E+00 0.161E+01
DAV: 3 -0.349524711256E+03 0.96394E+00 -0.61227E+00 14152 0.276E+00 0.261E+00
DAV: 4 -0.349653645116E+03 -0.12893E+00 -0.54986E-01 14544 0.131E+00 0.298E+00
DAV: 5 -0.349620753047E+03 0.32892E-01 -0.26141E-01 14544 0.106E+00 0.119E+00
DAV: 6 -0.349628609632E+03 -0.78566E-02 -0.67094E-02 13936 0.579E-01 0.113E+00
DAV: 7 -0.349624897655E+03 0.37120E-02 -0.44630E-02 14728 0.438E-01 0.790E-01
DAV: 8 -0.349625299639E+03 -0.40198E-03 -0.37573E-02 14456 0.301E-01 0.721E-01
DAV: 9 -0.349624712787E+03 0.58685E-03 -0.17427E-02 15024 0.264E-01 0.547E-01
DAV: 10 -0.349623573187E+03 0.11396E-02 -0.75525E-03 14888 0.202E-01 0.278E-01
DAV: 11 -0.349624156934E+03 -0.58375E-03 -0.56042E-03 14432 0.155E-01 0.362E-01
DAV: 12 -0.349623617216E+03 0.53972E-03 -0.43786E-03 15088 0.123E-01 0.177E-01
DAV: 13 -0.349623673983E+03 -0.56767E-04 -0.11660E-03 13640 0.785E-02 0.116E-01
DAV: 14 -0.349623653861E+03 0.20122E-04 -0.56080E-04 12904 0.465E-02 0.823E-02
DAV: 15 -0.349623658165E+03 -0.43038E-05 -0.30544E-04 11096 0.342E-02 0.713E-02
DAV: 16 -0.349623642983E+03 0.15182E-04 -0.15709E-04 8488 0.283E-02 0.402E-02
DAV: 17 -0.349623643041E+03 -0.57233E-07 -0.63116E-05 7680 0.193E-02
22 F= -.34962364E+03 E0= -.34959995E+03 d E =-.939571E-01
trial-energy change: -0.093957 1 .order -0.093038 -0.137890 -0.048185
step: 0.7842(harm= 0.8079) dis= 0.10741 next Energy= -349.635606 (dE=-0.106E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349609353283E+03 0.14290E-01 -0.12258E+01 10720 0.681E+00 0.838E-01
DAV: 2 -0.349749139642E+03 -0.13979E+00 -0.88623E-01 13912 0.164E+00 0.631E+00
DAV: 3 -0.349606378006E+03 0.14276E+00 -0.77289E-01 13448 0.127E+00 0.155E+00
DAV: 4 -0.349642227708E+03 -0.35850E-01 -0.10259E-01 13436 0.528E-01 0.125E+00
DAV: 5 -0.349636046456E+03 0.61813E-02 -0.42226E-02 14400 0.431E-01 0.585E-01
DAV: 6 -0.349636578279E+03 -0.53182E-03 -0.10221E-02 13920 0.221E-01 0.445E-01
DAV: 7 -0.349636747409E+03 -0.16913E-03 -0.81880E-03 15328 0.190E-01 0.446E-01
DAV: 8 -0.349636303832E+03 0.44358E-03 -0.99266E-03 14552 0.152E-01 0.317E-01
DAV: 9 -0.349636439943E+03 -0.13611E-03 -0.38086E-03 13504 0.128E-01 0.271E-01
DAV: 10 -0.349636216607E+03 0.22334E-03 -0.15191E-03 13880 0.895E-02 0.188E-01
DAV: 11 -0.349636226629E+03 -0.10022E-04 -0.71242E-04 12872 0.561E-02 0.153E-01
DAV: 12 -0.349636172352E+03 0.54277E-04 -0.45490E-04 12224 0.420E-02 0.876E-02
DAV: 13 -0.349636176935E+03 -0.45829E-05 -0.13411E-04 8888 0.257E-02 0.448E-02
DAV: 14 -0.349636184947E+03 -0.80113E-05 -0.71402E-05 7392 0.197E-02
23 F= -.34963618E+03 E0= -.34961218E+03 d E =-.106499E+00
curvature: -1.34 expect dE=-0.338E+00 dE for cont linesearch -0.301E-04
trial: gam= 0.89681 g(F)= 0.252E+00 g(S)= 0.000E+00 ort = 0.443E-02 (trialstep = 0.524E+00)
search vector abs. value= 0.965E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349616067628E+03 0.20109E-01 -0.55961E+01 10848 0.147E+01 0.247E+00
DAV: 2 -0.351767905590E+03 -0.21518E+01 -0.64059E+00 14776 0.453E+00 0.200E+01
DAV: 3 -0.349609332324E+03 0.21586E+01 -0.81608E+00 14696 0.352E+00 0.274E+00
DAV: 4 -0.349775948547E+03 -0.16662E+00 -0.63204E-01 13592 0.154E+00 0.400E+00
DAV: 5 -0.349732106329E+03 0.43842E-01 -0.41672E-01 14480 0.107E+00 0.192E+00
DAV: 6 -0.349737190957E+03 -0.50846E-02 -0.13226E-01 14544 0.810E-01 0.137E+00
DAV: 7 -0.349734062455E+03 0.31285E-02 -0.57958E-02 15416 0.547E-01 0.879E-01
DAV: 8 -0.349732569320E+03 0.14931E-02 -0.27423E-02 14256 0.339E-01 0.572E-01
DAV: 9 -0.349733868305E+03 -0.12990E-02 -0.16594E-02 14896 0.285E-01 0.634E-01
DAV: 10 -0.349731882069E+03 0.19862E-02 -0.93251E-03 15552 0.226E-01 0.360E-01
DAV: 11 -0.349732429755E+03 -0.54769E-03 -0.64870E-03 15024 0.166E-01 0.405E-01
DAV: 12 -0.349731686260E+03 0.74349E-03 -0.32975E-03 14536 0.128E-01 0.169E-01
DAV: 13 -0.349731849122E+03 -0.16286E-03 -0.96453E-04 13544 0.698E-02 0.133E-01
DAV: 14 -0.349731831178E+03 0.17944E-04 -0.56766E-04 13024 0.476E-02 0.898E-02
DAV: 15 -0.349731853921E+03 -0.22743E-04 -0.41802E-04 11312 0.380E-02 0.863E-02
DAV: 16 -0.349731827048E+03 0.26873E-04 -0.20558E-04 9424 0.297E-02 0.412E-02
DAV: 17 -0.349731838961E+03 -0.11914E-04 -0.11702E-04 8416 0.235E-02 0.503E-02
DAV: 18 -0.349731828075E+03 0.10886E-04 -0.81997E-05 6856 0.177E-02 0.270E-02
DAV: 19 -0.349731829197E+03 -0.11221E-05 -0.18306E-05 6704 0.119E-02
24 F= -.34973183E+03 E0= -.34970828E+03 d E =-.956443E-01
trial-energy change: -0.095644 1 .order -0.094584 -0.134409 -0.054758
step: 0.8435(harm= 0.8845) dis= 0.12012 next Energy= -349.748748 (dE=-0.113E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349708690636E+03 0.23137E-01 -0.20742E+01 10864 0.891E+00 0.142E+00
DAV: 2 -0.350537721613E+03 -0.82903E+00 -0.30077E+00 14912 0.262E+00 0.170E+01
DAV: 3 -0.349638356600E+03 0.89937E+00 -0.50783E+00 14352 0.208E+00 0.202E+00
DAV: 4 -0.349758759545E+03 -0.12040E+00 -0.27060E-01 13092 0.910E-01 0.214E+00
DAV: 5 -0.349749915317E+03 0.88442E-02 -0.13776E-01 14056 0.634E-01 0.962E-01
DAV: 6 -0.349751910720E+03 -0.19954E-02 -0.36788E-02 14500 0.388E-01 0.755E-01
DAV: 7 -0.349751412383E+03 0.49834E-03 -0.20701E-02 14552 0.336E-01 0.573E-01
DAV: 8 -0.349750620287E+03 0.79210E-03 -0.10666E-02 14584 0.216E-01 0.338E-01
DAV: 9 -0.349751016269E+03 -0.39598E-03 -0.48340E-03 13520 0.165E-01 0.362E-01
DAV: 10 -0.349750329024E+03 0.68725E-03 -0.32158E-03 14712 0.128E-01 0.186E-01
DAV: 11 -0.349750487953E+03 -0.15893E-03 -0.19080E-03 13800 0.941E-02 0.193E-01
DAV: 12 -0.349750340399E+03 0.14755E-03 -0.97363E-04 13960 0.698E-02 0.890E-02
DAV: 13 -0.349750374517E+03 -0.34118E-04 -0.34333E-04 12192 0.404E-02 0.774E-02
DAV: 14 -0.349750361152E+03 0.13365E-04 -0.20181E-04 9856 0.283E-02 0.573E-02
DAV: 15 -0.349750362934E+03 -0.17824E-05 -0.11288E-04 7904 0.219E-02 0.472E-02
DAV: 16 -0.349750359198E+03 0.37365E-05 -0.51554E-05 6888 0.182E-02
25 F= -.34975036E+03 E0= -.34972698E+03 d E =-.114174E+00
curvature: -1.64 expect dE=-0.372E+00 dE for cont linesearch -0.139E-03
trial: gam= 0.84769 g(F)= 0.226E+00 g(S)= 0.000E+00 ort = 0.903E-02 (trialstep = 0.588E+00)
search vector abs. value= 0.935E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349684336554E+03 0.66026E-01 -0.69486E+01 10880 0.164E+01 0.252E+00
DAV: 2 -0.351772612625E+03 -0.20883E+01 -0.56371E+00 14288 0.457E+00 0.202E+01
DAV: 3 -0.349727521387E+03 0.20451E+01 -0.85245E+00 14624 0.354E+00 0.309E+00
DAV: 4 -0.349884521210E+03 -0.15700E+00 -0.65523E-01 13876 0.156E+00 0.407E+00
DAV: 5 -0.349847513727E+03 0.37007E-01 -0.42482E-01 15056 0.116E+00 0.240E+00
DAV: 6 -0.349836814102E+03 0.10700E-01 -0.13890E-01 14728 0.911E-01 0.123E+00
DAV: 7 -0.349840078127E+03 -0.32640E-02 -0.56269E-02 15128 0.529E-01 0.102E+00
DAV: 8 -0.349836940293E+03 0.31378E-02 -0.35132E-02 14704 0.388E-01 0.715E-01
DAV: 9 -0.349837513053E+03 -0.57276E-03 -0.23486E-02 15208 0.303E-01 0.690E-01
DAV: 10 -0.349835251304E+03 0.22617E-02 -0.11320E-02 15744 0.236E-01 0.398E-01
DAV: 11 -0.349836125812E+03 -0.87451E-03 -0.10970E-02 15072 0.189E-01 0.512E-01
DAV: 12 -0.349834955699E+03 0.11701E-02 -0.68032E-03 15328 0.164E-01 0.203E-01
DAV: 13 -0.349835227809E+03 -0.27211E-03 -0.21136E-03 13824 0.858E-02 0.178E-01
DAV: 14 -0.349835156023E+03 0.71786E-04 -0.88098E-04 13192 0.639E-02 0.977E-02
DAV: 15 -0.349835181486E+03 -0.25464E-04 -0.30191E-04 12496 0.414E-02 0.820E-02
DAV: 16 -0.349835168570E+03 0.12917E-04 -0.18853E-04 10360 0.307E-02 0.604E-02
DAV: 17 -0.349835164271E+03 0.42990E-05 -0.15359E-04 8248 0.255E-02 0.475E-02
DAV: 18 -0.349835159011E+03 0.52601E-05 -0.82250E-05 7064 0.190E-02
26 F= -.34983516E+03 E0= -.34981332E+03 d E =-.847998E-01
trial-energy change: -0.084800 1 .order -0.085198 -0.137680 -0.032716
step: 0.7770(harm= 0.7713) dis= 0.10721 next Energy= -349.840402 (dE=-0.900E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349826205613E+03 0.89587E-02 -0.71610E+00 10840 0.527E+00 0.858E-01
DAV: 2 -0.350121392909E+03 -0.29519E+00 -0.11290E+00 15184 0.154E+00 0.112E+01
DAV: 3 -0.349777344761E+03 0.34405E+00 -0.16222E+00 14116 0.135E+00 0.123E+00
DAV: 4 -0.349843300359E+03 -0.65956E-01 -0.86815E-02 12004 0.501E-01 0.133E+00
DAV: 5 -0.349841793964E+03 0.15064E-02 -0.55602E-02 14520 0.374E-01 0.860E-01
DAV: 6 -0.349840081272E+03 0.17127E-02 -0.15147E-02 14484 0.304E-01 0.425E-01
DAV: 7 -0.349840903091E+03 -0.82182E-03 -0.57292E-03 13976 0.171E-01 0.407E-01
DAV: 8 -0.349840306712E+03 0.59638E-03 -0.39898E-03 14304 0.126E-01 0.227E-01
DAV: 9 -0.349840394858E+03 -0.88147E-04 -0.17701E-03 13448 0.922E-02 0.202E-01
DAV: 10 -0.349840211760E+03 0.18310E-03 -0.11846E-03 12976 0.674E-02 0.105E-01
DAV: 11 -0.349840280892E+03 -0.69132E-04 -0.79267E-04 12400 0.542E-02 0.126E-01
DAV: 12 -0.349840225933E+03 0.54959E-04 -0.43343E-04 11752 0.462E-02 0.753E-02
DAV: 13 -0.349840248723E+03 -0.22791E-04 -0.18423E-04 9824 0.294E-02 0.859E-02
DAV: 14 -0.349840227048E+03 0.21675E-04 -0.11295E-04 7648 0.250E-02 0.596E-02
DAV: 15 -0.349840225690E+03 0.13581E-05 -0.34514E-05 6984 0.168E-02
27 F= -.34984023E+03 E0= -.34981871E+03 d E =-.898665E-01
curvature: -1.54 expect dE=-0.307E+00 dE for cont linesearch -0.193E-04
trial: gam= 0.95346 g(F)= 0.200E+00 g(S)= 0.000E+00 ort =-0.342E-02 (trialstep = 0.561E+00)
search vector abs. value= 0.104E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349727473823E+03 0.11275E+00 -0.73303E+01 10800 0.169E+01 0.186E+00
DAV: 2 -0.350306755959E+03 -0.57928E+00 -0.36032E+00 12824 0.368E+00 0.120E+01
DAV: 3 -0.349882671862E+03 0.42408E+00 -0.31392E+00 14336 0.227E+00 0.310E+00
DAV: 4 -0.349941889463E+03 -0.59218E-01 -0.52742E-01 14776 0.121E+00 0.337E+00
DAV: 5 -0.349925211598E+03 0.16678E-01 -0.35406E-01 15960 0.959E-01 0.247E+00
DAV: 6 -0.349905812326E+03 0.19399E-01 -0.12947E-01 15360 0.831E-01 0.110E+00
DAV: 7 -0.349913168777E+03 -0.73565E-02 -0.48020E-02 13848 0.469E-01 0.117E+00
DAV: 8 -0.349907170378E+03 0.59984E-02 -0.44935E-02 15360 0.402E-01 0.598E-01
DAV: 9 -0.349908009222E+03 -0.83884E-03 -0.15132E-02 14360 0.282E-01 0.514E-01
DAV: 10 -0.349907130343E+03 0.87888E-03 -0.81841E-03 14200 0.183E-01 0.360E-01
DAV: 11 -0.349907530396E+03 -0.40005E-03 -0.56571E-03 15072 0.151E-01 0.384E-01
DAV: 12 -0.349907142055E+03 0.38834E-03 -0.43468E-03 14008 0.128E-01 0.229E-01
DAV: 13 -0.349907248531E+03 -0.10648E-03 -0.25166E-03 14256 0.939E-02 0.215E-01
DAV: 14 -0.349907076635E+03 0.17190E-03 -0.13350E-03 13928 0.736E-02 0.118E-01
DAV: 15 -0.349907069286E+03 0.73498E-05 -0.27397E-04 11552 0.461E-02 0.717E-02
DAV: 16 -0.349907067850E+03 0.14350E-05 -0.11046E-04 9104 0.276E-02 0.643E-02
DAV: 17 -0.349907055107E+03 0.12744E-04 -0.91184E-05 7352 0.238E-02 0.407E-02
DAV: 18 -0.349907054302E+03 0.80460E-06 -0.48506E-05 7416 0.201E-02
28 F= -.34990705E+03 E0= -.34988675E+03 d E =-.668286E-01
trial-energy change: -0.066829 1 .order -0.066050 -0.110233 -0.021868
step: 0.6912(harm= 0.6997) dis= 0.10581 next Energy= -349.909604 (dE=-0.694E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349901161947E+03 0.58932E-02 -0.39633E+00 10800 0.393E+00 0.416E-01
DAV: 2 -0.349924001762E+03 -0.22840E-01 -0.17150E-01 13088 0.814E-01 0.198E+00
DAV: 3 -0.349907108739E+03 0.16893E-01 -0.12128E-01 13432 0.539E-01 0.589E-01
DAV: 4 -0.349912946554E+03 -0.58378E-02 -0.26859E-02 14584 0.275E-01 0.905E-01
DAV: 5 -0.349909306111E+03 0.36404E-02 -0.20469E-02 15632 0.230E-01 0.364E-01
DAV: 6 -0.349909849557E+03 -0.54345E-03 -0.40248E-03 13888 0.136E-01 0.195E-01
DAV: 7 -0.349910125072E+03 -0.27551E-03 -0.20876E-03 13216 0.106E-01 0.239E-01
DAV: 8 -0.349909869427E+03 0.25565E-03 -0.19580E-03 13640 0.861E-02 0.125E-01
DAV: 9 -0.349909907148E+03 -0.37722E-04 -0.73206E-04 12400 0.613E-02 0.114E-01
DAV: 10 -0.349909863344E+03 0.43804E-04 -0.36749E-04 12184 0.397E-02 0.693E-02
DAV: 11 -0.349909868331E+03 -0.49868E-05 -0.17624E-04 8928 0.261E-02 0.558E-02
DAV: 12 -0.349909857212E+03 0.11119E-04 -0.62190E-05 6920 0.180E-02 0.199E-02
DAV: 13 -0.349909862718E+03 -0.55062E-05 -0.33766E-05 6648 0.130E-02
29 F= -.34990986E+03 E0= -.34988981E+03 d E =-.696370E-01
curvature: -1.85 expect dE=-0.309E+00 dE for cont linesearch -0.152E-04
trial: gam= 0.77694 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.292E-02 (trialstep = 0.587E+00)
search vector abs. value= 0.801E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349827226673E+03 0.82631E-01 -0.62476E+01 10752 0.156E+01 0.164E+00
DAV: 2 -0.350111176843E+03 -0.28395E+00 -0.23149E+00 13048 0.328E+00 0.518E+00
DAV: 3 -0.349984014671E+03 0.12716E+00 -0.88590E-01 14928 0.212E+00 0.218E+00
DAV: 4 -0.350045718404E+03 -0.61704E-01 -0.48769E-01 16080 0.132E+00 0.418E+00
DAV: 5 -0.349971133997E+03 0.74584E-01 -0.39264E-01 15192 0.930E-01 0.104E+00
DAV: 6 -0.349985866371E+03 -0.14732E-01 -0.41251E-02 12628 0.389E-01 0.781E-01
DAV: 7 -0.349986293110E+03 -0.42674E-03 -0.29561E-02 14272 0.401E-01 0.684E-01
DAV: 8 -0.349987304966E+03 -0.10119E-02 -0.40022E-02 16288 0.281E-01 0.861E-01
DAV: 9 -0.349984141441E+03 0.31635E-02 -0.20737E-02 16112 0.272E-01 0.351E-01
DAV: 10 -0.349984755973E+03 -0.61453E-03 -0.55124E-03 13044 0.140E-01 0.267E-01
DAV: 11 -0.349984721502E+03 0.34471E-04 -0.28060E-03 13872 0.109E-01 0.202E-01
DAV: 12 -0.349984584868E+03 0.13663E-03 -0.13468E-03 13424 0.669E-02 0.839E-02
DAV: 13 -0.349984627014E+03 -0.42146E-04 -0.34238E-04 11872 0.483E-02 0.746E-02
DAV: 14 -0.349984619757E+03 0.72575E-05 -0.24427E-04 11328 0.324E-02 0.667E-02
DAV: 15 -0.349984612220E+03 0.75364E-05 -0.20399E-04 8592 0.277E-02 0.549E-02
DAV: 16 -0.349984601045E+03 0.11175E-04 -0.10410E-04 7328 0.185E-02 0.244E-02
DAV: 17 -0.349984606313E+03 -0.52681E-05 -0.38226E-05 6704 0.142E-02
30 F= -.34998461E+03 E0= -.34996528E+03 d E =-.747436E-01
trial-energy change: -0.074744 1 .order -0.074444 -0.099356 -0.049531
step: 1.1325(harm= 1.1705) dis= 0.15565 next Energy= -350.007862 (dE=-0.980E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349875367717E+03 0.10923E+00 -0.53874E+01 10792 0.145E+01 0.155E+00
DAV: 2 -0.350125581715E+03 -0.25021E+00 -0.20351E+00 13280 0.303E+00 0.480E+00
DAV: 3 -0.350012218735E+03 0.11336E+00 -0.70760E-01 14480 0.183E+00 0.221E+00
DAV: 4 -0.350052232334E+03 -0.40014E-01 -0.37053E-01 15684 0.120E+00 0.372E+00
DAV: 5 -0.349999696236E+03 0.52536E-01 -0.40950E-01 15096 0.894E-01 0.904E-01
DAV: 6 -0.350013552967E+03 -0.13857E-01 -0.35516E-02 11848 0.422E-01 0.103E+00
DAV: 7 -0.350009834226E+03 0.37187E-02 -0.36754E-02 14800 0.367E-01 0.690E-01
DAV: 8 -0.350011748501E+03 -0.19143E-02 -0.33099E-02 16824 0.315E-01 0.901E-01
DAV: 9 -0.350008517233E+03 0.32313E-02 -0.19798E-02 14232 0.258E-01 0.362E-01
DAV: 10 -0.350009140144E+03 -0.62291E-03 -0.40936E-03 12248 0.138E-01 0.251E-01
DAV: 11 -0.350009188004E+03 -0.47860E-04 -0.31478E-03 13992 0.120E-01 0.219E-01
DAV: 12 -0.350009011452E+03 0.17655E-03 -0.11148E-03 13880 0.717E-02 0.105E-01
DAV: 13 -0.350009065983E+03 -0.54532E-04 -0.54203E-04 12072 0.471E-02 0.106E-01
DAV: 14 -0.350009033976E+03 0.32008E-04 -0.38459E-04 11032 0.387E-02 0.607E-02
DAV: 15 -0.350009034476E+03 -0.50019E-06 -0.12794E-04 9024 0.268E-02 0.403E-02
DAV: 16 -0.350009029081E+03 0.53947E-05 -0.35717E-05 7080 0.185E-02
31 F= -.35000903E+03 E0= -.34998973E+03 d E =-.991664E-01
curvature: -2.76 expect dE=-0.766E+00 dE for cont linesearch -0.916E-05
trial: gam= 1.62786 g(F)= 0.277E+00 g(S)= 0.000E+00 ort = 0.163E-02 (trialstep = 0.232E+00)
search vector abs. value= 0.241E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349996907334E+03 0.12127E-01 -0.29546E+01 10896 0.108E+01 0.115E+00
DAV: 2 -0.350148198507E+03 -0.15129E+00 -0.11960E+00 13096 0.229E+00 0.429E+00
DAV: 3 -0.350056942384E+03 0.91256E-01 -0.56891E-01 14320 0.166E+00 0.151E+00
DAV: 4 -0.350089830690E+03 -0.32888E-01 -0.21949E-01 15272 0.873E-01 0.249E+00
DAV: 5 -0.350062288360E+03 0.27542E-01 -0.14612E-01 15356 0.606E-01 0.911E-01
DAV: 6 -0.350066370149E+03 -0.40818E-02 -0.30703E-02 13120 0.295E-01 0.533E-01
DAV: 7 -0.350067390017E+03 -0.10199E-02 -0.15258E-02 14336 0.259E-01 0.476E-01
DAV: 8 -0.350066755229E+03 0.63479E-03 -0.10107E-02 16960 0.186E-01 0.336E-01
DAV: 9 -0.350066621889E+03 0.13334E-03 -0.60359E-03 14464 0.151E-01 0.289E-01
DAV: 10 -0.350066329642E+03 0.29225E-03 -0.31039E-03 14400 0.932E-02 0.138E-01
DAV: 11 -0.350066434271E+03 -0.10463E-03 -0.11062E-03 12520 0.652E-02 0.130E-01
DAV: 12 -0.350066351194E+03 0.83078E-04 -0.44178E-04 12400 0.398E-02 0.533E-02
DAV: 13 -0.350066377724E+03 -0.26531E-04 -0.15996E-04 9848 0.308E-02 0.641E-02
DAV: 14 -0.350066362127E+03 0.15597E-04 -0.10806E-04 8328 0.262E-02 0.398E-02
DAV: 15 -0.350066360395E+03 0.17318E-05 -0.41380E-05 7400 0.171E-02
32 F= -.35006636E+03 E0= -.35004660E+03 d E =-.573313E-01
trial-energy change: -0.057331 1 .order -0.056891 -0.064931 -0.048851
step: 0.7021(harm= 0.9361) dis= 0.15871 next Energy= -350.119591 (dE=-0.111E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349786047801E+03 0.28031E+00 -0.12094E+02 10848 0.220E+01 0.239E+00
DAV: 2 -0.350415866366E+03 -0.62982E+00 -0.51970E+00 13304 0.485E+00 0.784E+00
DAV: 3 -0.350136342510E+03 0.27952E+00 -0.23577E+00 14784 0.311E+00 0.335E+00
DAV: 4 -0.350220493809E+03 -0.84151E-01 -0.95058E-01 15664 0.184E+00 0.481E+00
DAV: 5 -0.350122243153E+03 0.98251E-01 -0.31318E-01 15544 0.126E+00 0.207E+00
DAV: 6 -0.350127851041E+03 -0.56079E-02 -0.15256E-01 13688 0.642E-01 0.115E+00
DAV: 7 -0.350131646428E+03 -0.37954E-02 -0.72227E-02 14496 0.533E-01 0.103E+00
DAV: 8 -0.350129134935E+03 0.25115E-02 -0.51115E-02 16840 0.414E-01 0.813E-01
DAV: 9 -0.350129027748E+03 0.10719E-03 -0.39138E-02 16320 0.352E-01 0.810E-01
DAV: 10 -0.350126819776E+03 0.22080E-02 -0.21748E-02 14992 0.240E-01 0.422E-01
DAV: 11 -0.350127248827E+03 -0.42905E-03 -0.81887E-03 13960 0.176E-01 0.340E-01
DAV: 12 -0.350126732891E+03 0.51594E-03 -0.35107E-03 14216 0.113E-01 0.145E-01
DAV: 13 -0.350126887325E+03 -0.15443E-03 -0.13273E-03 13136 0.767E-02 0.146E-01
DAV: 14 -0.350126808431E+03 0.78894E-04 -0.72726E-04 12984 0.577E-02 0.841E-02
DAV: 15 -0.350126807239E+03 0.11924E-05 -0.24444E-04 11104 0.367E-02 0.604E-02
DAV: 16 -0.350126802596E+03 0.46423E-05 -0.10367E-04 9104 0.294E-02 0.428E-02
DAV: 17 -0.350126812928E+03 -0.10331E-04 -0.13485E-04 8240 0.241E-02 0.550E-02
DAV: 18 -0.350126798081E+03 0.14847E-04 -0.63136E-05 7088 0.187E-02 0.149E-02
DAV: 19 -0.350126804211E+03 -0.61304E-05 -0.20183E-05 7040 0.114E-02
33 F= -.35012680E+03 E0= -.35010624E+03 d E =-.117775E+00
curvature: -3.58 expect dE=-0.765E+00 dE for cont linesearch -0.208E-02
trial: gam= 0.40951 g(F)= 0.214E+00 g(S)= 0.000E+00 ort = 0.374E-01 (trialstep = 0.326E+00)
search vector abs. value= 0.648E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350151868949E+03 -0.25071E-01 -0.15481E+01 10844 0.802E+00 0.999E-01
DAV: 2 -0.350285995120E+03 -0.13413E+00 -0.91127E-01 13416 0.195E+00 0.473E+00
DAV: 3 -0.350171916706E+03 0.11408E+00 -0.77455E-01 13248 0.160E+00 0.148E+00
DAV: 4 -0.350195758330E+03 -0.23842E-01 -0.14545E-01 14456 0.768E-01 0.137E+00
DAV: 5 -0.350190417513E+03 0.53408E-02 -0.66957E-02 14140 0.485E-01 0.981E-01
DAV: 6 -0.350187513146E+03 0.29044E-02 -0.25996E-02 13816 0.274E-01 0.447E-01
DAV: 7 -0.350188783977E+03 -0.12708E-02 -0.90862E-03 12892 0.164E-01 0.427E-01
DAV: 8 -0.350188789419E+03 -0.54420E-05 -0.73934E-03 15232 0.186E-01 0.382E-01
DAV: 9 -0.350188341811E+03 0.44761E-03 -0.54039E-03 14432 0.142E-01 0.235E-01
DAV: 10 -0.350188254710E+03 0.87100E-04 -0.17833E-03 13496 0.886E-02 0.106E-01
DAV: 11 -0.350188308442E+03 -0.53732E-04 -0.73788E-04 13776 0.613E-02 0.109E-01
DAV: 12 -0.350188265728E+03 0.42714E-04 -0.44566E-04 12264 0.435E-02 0.683E-02
DAV: 13 -0.350188258290E+03 0.74382E-05 -0.19002E-04 9064 0.281E-02 0.419E-02
DAV: 14 -0.350188263787E+03 -0.54975E-05 -0.12861E-04 8144 0.225E-02 0.477E-02
DAV: 15 -0.350188254765E+03 0.90225E-05 -0.84919E-05 6968 0.189E-02
34 F= -.35018825E+03 E0= -.35016812E+03 d E =-.614506E-01
trial-energy change: -0.061451 1 .order -0.061193 -0.074705 -0.047680
step: 0.8278(harm= 0.9008) dis= 0.06786 next Energy= -350.225917 (dE=-0.991E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350135130205E+03 0.53134E-01 -0.36775E+01 10876 0.124E+01 0.149E+00
DAV: 2 -0.350403464492E+03 -0.26833E+00 -0.19897E+00 13448 0.296E+00 0.607E+00
DAV: 3 -0.350214720872E+03 0.18874E+00 -0.12305E+00 13944 0.224E+00 0.234E+00
DAV: 4 -0.350244028599E+03 -0.29308E-01 -0.33477E-01 15140 0.117E+00 0.207E+00
DAV: 5 -0.350231725718E+03 0.12303E-01 -0.15270E-01 14432 0.753E-01 0.142E+00
DAV: 6 -0.350226233310E+03 0.54924E-02 -0.61020E-02 14184 0.428E-01 0.700E-01
DAV: 7 -0.350228053420E+03 -0.18201E-02 -0.20497E-02 13304 0.248E-01 0.574E-01
DAV: 8 -0.350229380737E+03 -0.13273E-02 -0.18914E-02 15456 0.287E-01 0.710E-01
DAV: 9 -0.350227277729E+03 0.21030E-02 -0.17818E-02 16224 0.233E-01 0.395E-01
DAV: 10 -0.350227127185E+03 0.15054E-03 -0.50982E-03 14904 0.140E-01 0.209E-01
DAV: 11 -0.350227258984E+03 -0.13180E-03 -0.24193E-03 14400 0.958E-02 0.199E-01
DAV: 12 -0.350227125396E+03 0.13359E-03 -0.14630E-03 13776 0.749E-02 0.110E-01
DAV: 13 -0.350227111497E+03 0.13899E-04 -0.43388E-04 12408 0.453E-02 0.651E-02
DAV: 14 -0.350227126908E+03 -0.15411E-04 -0.34499E-04 11272 0.336E-02 0.775E-02
DAV: 15 -0.350227106557E+03 0.20351E-04 -0.21266E-04 8416 0.265E-02 0.456E-02
DAV: 16 -0.350227102848E+03 0.37095E-05 -0.81750E-05 7200 0.194E-02
35 F= -.35022710E+03 E0= -.35020782E+03 d E =-.100299E+00
curvature: -1.25 expect dE=-0.337E+00 dE for cont linesearch -0.970E-06
trial: gam= 1.28667 g(F)= 0.269E+00 g(S)= 0.000E+00 ort = 0.708E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.134E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350243280134E+03 -0.16174E-01 -0.13362E+01 10824 0.758E+00 0.899E-01
DAV: 2 -0.350344443259E+03 -0.10116E+00 -0.75838E-01 13496 0.179E+00 0.378E+00
DAV: 3 -0.350267644154E+03 0.76799E-01 -0.48239E-01 13640 0.141E+00 0.147E+00
DAV: 4 -0.350282072117E+03 -0.14428E-01 -0.12242E-01 15036 0.711E-01 0.126E+00
DAV: 5 -0.350276350339E+03 0.57218E-02 -0.50109E-02 14168 0.440E-01 0.629E-01
DAV: 6 -0.350276180832E+03 0.16951E-03 -0.12984E-02 13280 0.229E-01 0.365E-01
DAV: 7 -0.350276333151E+03 -0.15232E-03 -0.66561E-03 13736 0.138E-01 0.303E-01
DAV: 8 -0.350276711721E+03 -0.37857E-03 -0.56752E-03 14080 0.135E-01 0.375E-01
DAV: 9 -0.350276390544E+03 0.32118E-03 -0.61493E-03 13744 0.140E-01 0.299E-01
DAV: 10 -0.350276036861E+03 0.35368E-03 -0.24374E-03 13608 0.903E-02 0.974E-02
DAV: 11 -0.350276149263E+03 -0.11240E-03 -0.66217E-04 12888 0.562E-02 0.104E-01
DAV: 12 -0.350276109232E+03 0.40031E-04 -0.38504E-04 12352 0.403E-02 0.584E-02
DAV: 13 -0.350276114142E+03 -0.49098E-05 -0.17966E-04 8960 0.287E-02 0.525E-02
DAV: 14 -0.350276101406E+03 0.12737E-04 -0.97398E-05 7200 0.205E-02 0.255E-02
DAV: 15 -0.350276105851E+03 -0.44459E-05 -0.48668E-05 6688 0.141E-02
36 F= -.35027611E+03 E0= -.35025728E+03 d E =-.490030E-01
trial-energy change: -0.049003 1 .order -0.048674 -0.055482 -0.041865
step: 0.6408(harm= 0.8377) dis= 0.06538 next Energy= -350.323538 (dE=-0.964E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350158420904E+03 0.11768E+00 -0.59988E+01 10764 0.162E+01 0.192E+00
DAV: 2 -0.350573629155E+03 -0.41521E+00 -0.33560E+00 13536 0.391E+00 0.682E+00
DAV: 3 -0.350330260484E+03 0.24337E+00 -0.18344E+00 14544 0.273E+00 0.336E+00
DAV: 4 -0.350349451708E+03 -0.19191E-01 -0.56217E-01 15636 0.154E+00 0.260E+00
DAV: 5 -0.350327369860E+03 0.22082E-01 -0.21352E-01 14352 0.948E-01 0.135E+00
DAV: 6 -0.350325430503E+03 0.19394E-02 -0.58488E-02 13576 0.485E-01 0.681E-01
DAV: 7 -0.350327822289E+03 -0.23918E-02 -0.29056E-02 14688 0.323E-01 0.734E-01
DAV: 8 -0.350327738691E+03 0.83598E-04 -0.29225E-02 15440 0.296E-01 0.763E-01
DAV: 9 -0.350326774447E+03 0.96424E-03 -0.30188E-02 16440 0.287E-01 0.628E-01
DAV: 10 -0.350325405892E+03 0.13686E-02 -0.11636E-02 15240 0.194E-01 0.269E-01
DAV: 11 -0.350325803788E+03 -0.39790E-03 -0.39332E-03 13688 0.128E-01 0.258E-01
DAV: 12 -0.350325551263E+03 0.25252E-03 -0.21656E-03 14440 0.946E-02 0.127E-01
DAV: 13 -0.350325573965E+03 -0.22702E-04 -0.74732E-04 12872 0.575E-02 0.981E-02
DAV: 14 -0.350325544735E+03 0.29230E-04 -0.40235E-04 12200 0.398E-02 0.574E-02
DAV: 15 -0.350325563944E+03 -0.19210E-04 -0.20392E-04 9976 0.301E-02 0.751E-02
DAV: 16 -0.350325540339E+03 0.23606E-04 -0.16222E-04 8168 0.259E-02 0.423E-02
DAV: 17 -0.350325540299E+03 0.39268E-07 -0.64039E-05 7504 0.185E-02
37 F= -.35032554E+03 E0= -.35030762E+03 d E =-.984375E-01
curvature: -1.88 expect dE=-0.257E+00 dE for cont linesearch -0.455E-04
trial: gam= 0.10791 g(F)= 0.137E+00 g(S)= 0.000E+00 ort = 0.570E-02 (trialstep = 0.293E+00)
search vector abs. value= 0.153E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350350968818E+03 -0.25428E-01 -0.25043E+00 10924 0.335E+00 0.417E-01
DAV: 2 -0.350374481946E+03 -0.23513E-01 -0.17524E-01 14200 0.832E-01 0.206E+00
DAV: 3 -0.350353571072E+03 0.20911E-01 -0.11872E-01 14144 0.579E-01 0.569E-01
DAV: 4 -0.350359911159E+03 -0.63401E-02 -0.18965E-02 14724 0.307E-01 0.641E-01
DAV: 5 -0.350357943372E+03 0.19678E-02 -0.11107E-02 14176 0.221E-01 0.315E-01
DAV: 6 -0.350357931011E+03 0.12361E-04 -0.40248E-03 14064 0.124E-01 0.198E-01
DAV: 7 -0.350358093424E+03 -0.16241E-03 -0.27777E-03 14016 0.976E-02 0.237E-01
DAV: 8 -0.350357878550E+03 0.21487E-03 -0.21975E-03 13848 0.827E-02 0.131E-01
DAV: 9 -0.350357898616E+03 -0.20066E-04 -0.10067E-03 13104 0.580E-02 0.125E-01
DAV: 10 -0.350357831883E+03 0.66733E-04 -0.65152E-04 12208 0.427E-02 0.523E-02
DAV: 11 -0.350357847816E+03 -0.15933E-04 -0.11673E-04 9056 0.279E-02 0.387E-02
DAV: 12 -0.350357844423E+03 0.33933E-05 -0.57233E-05 7080 0.181E-02
38 F= -.35035784E+03 E0= -.35033973E+03 d E =-.323041E-01
trial-energy change: -0.032304 1 .order -0.032169 -0.040158 -0.024180
step: 0.6882(harm= 0.7355) dis= 0.01680 next Energy= -350.374522 (dE=-0.490E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350362973278E+03 -0.51255E-02 -0.45795E+00 10888 0.453E+00 0.566E-01
DAV: 2 -0.350406507789E+03 -0.43535E-01 -0.32750E-01 14200 0.113E+00 0.281E+00
DAV: 3 -0.350368404851E+03 0.38103E-01 -0.22269E-01 14072 0.779E-01 0.775E-01
DAV: 4 -0.350379463532E+03 -0.11059E-01 -0.35856E-02 14752 0.414E-01 0.872E-01
DAV: 5 -0.350375896840E+03 0.35667E-02 -0.21130E-02 14312 0.299E-01 0.434E-01
DAV: 6 -0.350375847747E+03 0.49093E-04 -0.77167E-03 14496 0.172E-01 0.274E-01
DAV: 7 -0.350376169320E+03 -0.32157E-03 -0.51781E-03 14992 0.137E-01 0.330E-01
DAV: 8 -0.350375741634E+03 0.42769E-03 -0.41737E-03 14968 0.112E-01 0.182E-01
DAV: 9 -0.350375780557E+03 -0.38923E-04 -0.19296E-03 13376 0.789E-02 0.169E-01
DAV: 10 -0.350375662110E+03 0.11845E-03 -0.11857E-03 13232 0.588E-02 0.725E-02
DAV: 11 -0.350375692638E+03 -0.30528E-04 -0.25031E-04 11040 0.379E-02 0.624E-02
DAV: 12 -0.350375676305E+03 0.16333E-04 -0.11961E-04 8752 0.248E-02 0.337E-02
DAV: 13 -0.350375681197E+03 -0.48920E-05 -0.73963E-05 6736 0.199E-02
39 F= -.35037568E+03 E0= -.35035703E+03 d E =-.501409E-01
curvature: -0.41 expect dE=-0.320E-01 dE for cont linesearch -0.959E-04
trial: gam= 0.52830 g(F)= 0.786E-01 g(S)= 0.000E+00 ort = 0.601E-02 (trialstep = 0.372E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350393039560E+03 -0.17363E-01 -0.38173E+00 10908 0.420E+00 0.516E-01
DAV: 2 -0.350433435137E+03 -0.40396E-01 -0.27113E-01 14272 0.984E-01 0.294E+00
DAV: 3 -0.350394018177E+03 0.39417E-01 -0.19239E-01 14320 0.683E-01 0.718E-01
DAV: 4 -0.350404885841E+03 -0.10868E-01 -0.28307E-02 14604 0.391E-01 0.776E-01
DAV: 5 -0.350402368532E+03 0.25173E-02 -0.17614E-02 14712 0.288E-01 0.407E-01
DAV: 6 -0.350402132972E+03 0.23556E-03 -0.51314E-03 13680 0.149E-01 0.206E-01
DAV: 7 -0.350402223904E+03 -0.90932E-04 -0.20912E-03 13064 0.927E-02 0.186E-01
DAV: 8 -0.350402164781E+03 0.59123E-04 -0.15943E-03 13320 0.740E-02 0.144E-01
DAV: 9 -0.350402212363E+03 -0.47582E-04 -0.12906E-03 12312 0.722E-02 0.160E-01
DAV: 10 -0.350402080236E+03 0.13213E-03 -0.91406E-04 12664 0.573E-02 0.814E-02
DAV: 11 -0.350402082152E+03 -0.19165E-05 -0.27108E-04 10088 0.327E-02 0.392E-02
DAV: 12 -0.350402085337E+03 -0.31850E-05 -0.61775E-05 7496 0.196E-02
40 F= -.35040209E+03 E0= -.35038329E+03 d E =-.264041E-01
trial-energy change: -0.026404 1 .order -0.026244 -0.030395 -0.022093
step: 1.1074(harm= 1.3610) dis= 0.01844 next Energy= -350.425186 (dE=-0.495E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350394632489E+03 0.74497E-02 -0.14956E+01 10940 0.832E+00 0.999E-01
DAV: 2 -0.350539858965E+03 -0.14523E+00 -0.98228E-01 14144 0.190E+00 0.544E+00
DAV: 3 -0.350410237279E+03 0.12962E+00 -0.39874E-01 14176 0.124E+00 0.141E+00
DAV: 4 -0.350441601473E+03 -0.31364E-01 -0.11033E-01 15252 0.771E-01 0.157E+00
DAV: 5 -0.350431418428E+03 0.10183E-01 -0.73596E-02 15256 0.573E-01 0.802E-01
DAV: 6 -0.350430634265E+03 0.78416E-03 -0.20065E-02 14128 0.306E-01 0.428E-01
DAV: 7 -0.350430894950E+03 -0.26069E-03 -0.82869E-03 13240 0.186E-01 0.363E-01
DAV: 8 -0.350430699334E+03 0.19562E-03 -0.63217E-03 14344 0.145E-01 0.294E-01
DAV: 9 -0.350430888404E+03 -0.18907E-03 -0.53925E-03 14584 0.143E-01 0.325E-01
DAV: 10 -0.350430343660E+03 0.54474E-03 -0.33891E-03 13640 0.113E-01 0.163E-01
DAV: 11 -0.350430364769E+03 -0.21109E-04 -0.10588E-03 11688 0.622E-02 0.956E-02
DAV: 12 -0.350430367368E+03 -0.25988E-05 -0.27964E-04 11504 0.378E-02 0.541E-02
DAV: 13 -0.350430381476E+03 -0.14108E-04 -0.22166E-04 9984 0.268E-02 0.570E-02
DAV: 14 -0.350430368457E+03 0.13019E-04 -0.10532E-04 6960 0.229E-02 0.211E-02
DAV: 15 -0.350430375878E+03 -0.74209E-05 -0.34757E-05 7192 0.154E-02
41 F= -.35043038E+03 E0= -.35041122E+03 d E =-.546947E-01
curvature: -0.99 expect dE=-0.874E-01 dE for cont linesearch -0.205E-02
trial: gam= 0.98532 g(F)= 0.879E-01 g(S)= 0.000E+00 ort = 0.162E-01 (trialstep = 0.272E+00)
search vector abs. value= 0.244E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350444480938E+03 -0.14112E-01 -0.37928E+00 10932 0.417E+00 0.491E-01
DAV: 2 -0.350477229502E+03 -0.32749E-01 -0.22686E-01 14056 0.951E-01 0.253E+00
DAV: 3 -0.350448178968E+03 0.29051E-01 -0.15259E-01 14324 0.552E-01 0.677E-01
DAV: 4 -0.350456513194E+03 -0.83342E-02 -0.30230E-02 15184 0.384E-01 0.792E-01
DAV: 5 -0.350453747069E+03 0.27661E-02 -0.19731E-02 15768 0.296E-01 0.399E-01
DAV: 6 -0.350453572195E+03 0.17487E-03 -0.46080E-03 13824 0.146E-01 0.190E-01
DAV: 7 -0.350453685079E+03 -0.11288E-03 -0.17940E-03 13208 0.930E-02 0.178E-01
DAV: 8 -0.350453633772E+03 0.51307E-04 -0.13675E-03 13224 0.764E-02 0.154E-01
DAV: 9 -0.350453691404E+03 -0.57632E-04 -0.14555E-03 12568 0.769E-02 0.182E-01
DAV: 10 -0.350453501451E+03 0.18995E-03 -0.75916E-04 12552 0.563E-02 0.577E-02
DAV: 11 -0.350453536916E+03 -0.35465E-04 -0.20205E-04 10048 0.313E-02 0.488E-02
DAV: 12 -0.350453530167E+03 0.67496E-05 -0.76514E-05 7536 0.205E-02
42 F= -.35045353E+03 E0= -.35043439E+03 d E =-.231543E-01
trial-energy change: -0.023154 1 .order -0.023031 -0.028245 -0.017817
step: 0.6674(harm= 0.7361) dis= 0.01685 next Energy= -350.466879 (dE=-0.365E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350449099684E+03 0.44372E-02 -0.80397E+00 10940 0.608E+00 0.702E-01
DAV: 2 -0.350512853720E+03 -0.63754E-01 -0.44713E-01 14032 0.137E+00 0.346E+00
DAV: 3 -0.350460226401E+03 0.52627E-01 -0.26469E-01 14168 0.753E-01 0.980E-01
DAV: 4 -0.350474694440E+03 -0.14468E-01 -0.63268E-02 15728 0.545E-01 0.115E+00
DAV: 5 -0.350469000097E+03 0.56943E-02 -0.42766E-02 16480 0.435E-01 0.597E-01
DAV: 6 -0.350468485395E+03 0.51470E-03 -0.10007E-02 14280 0.221E-01 0.280E-01
DAV: 7 -0.350468760445E+03 -0.27505E-03 -0.38493E-03 13552 0.136E-01 0.259E-01
DAV: 8 -0.350468638559E+03 0.12189E-03 -0.30080E-03 14160 0.112E-01 0.226E-01
DAV: 9 -0.350468816558E+03 -0.17800E-03 -0.35004E-03 13840 0.110E-01 0.289E-01
DAV: 10 -0.350468340014E+03 0.47654E-03 -0.18091E-03 12920 0.844E-02 0.873E-02
DAV: 11 -0.350468440285E+03 -0.10027E-03 -0.42434E-04 10856 0.442E-02 0.738E-02
DAV: 12 -0.350468426370E+03 0.13914E-04 -0.15465E-04 10352 0.282E-02 0.335E-02
DAV: 13 -0.350468441021E+03 -0.14650E-04 -0.10808E-04 7416 0.197E-02 0.518E-02
DAV: 14 -0.350468426731E+03 0.14289E-04 -0.63599E-05 6504 0.168E-02 0.138E-02
DAV: 15 -0.350468433357E+03 -0.66256E-05 -0.16859E-05 6744 0.117E-02
43 F= -.35046843E+03 E0= -.35044937E+03 d E =-.380575E-01
curvature: -0.85 expect dE=-0.381E-01 dE for cont linesearch -0.261E-03
trial: gam= 0.67735 g(F)= 0.451E-01 g(S)= 0.000E+00 ort = 0.868E-02 (trialstep = 0.351E+00)
search vector abs. value= 0.169E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350472357671E+03 -0.39309E-02 -0.45989E+00 11044 0.460E+00 0.528E-01
DAV: 2 -0.350511732276E+03 -0.39375E-01 -0.26980E-01 14288 0.106E+00 0.267E+00
DAV: 3 -0.350477225072E+03 0.34507E-01 -0.17980E-01 13932 0.629E-01 0.634E-01
DAV: 4 -0.350487037535E+03 -0.98125E-02 -0.33179E-02 15944 0.361E-01 0.844E-01
DAV: 5 -0.350483843626E+03 0.31939E-02 -0.22467E-02 15256 0.326E-01 0.456E-01
DAV: 6 -0.350483539079E+03 0.30455E-03 -0.49229E-03 13560 0.154E-01 0.169E-01
DAV: 7 -0.350483822531E+03 -0.28345E-03 -0.12990E-03 13552 0.949E-02 0.185E-01
DAV: 8 -0.350483760120E+03 0.62411E-04 -0.12733E-03 13496 0.734E-02 0.162E-01
DAV: 9 -0.350483745667E+03 0.14454E-04 -0.11303E-03 12632 0.777E-02 0.150E-01
DAV: 10 -0.350483635574E+03 0.11009E-03 -0.46651E-04 12040 0.458E-02 0.542E-02
DAV: 11 -0.350483661234E+03 -0.25660E-04 -0.15983E-04 10416 0.297E-02 0.507E-02
DAV: 12 -0.350483651901E+03 0.93337E-05 -0.71232E-05 7224 0.198E-02
44 F= -.35048365E+03 E0= -.35046469E+03 d E =-.152185E-01
trial-energy change: -0.015219 1 .order -0.015040 -0.017883 -0.012198
step: 0.8652(harm= 1.1038) dis= 0.02008 next Energy= -350.493154 (dE=-0.247E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350471484740E+03 0.12176E-01 -0.98819E+00 11036 0.675E+00 0.763E-01
DAV: 2 -0.350550189415E+03 -0.78705E-01 -0.54377E-01 14216 0.155E+00 0.367E+00
DAV: 3 -0.350485348248E+03 0.64841E-01 -0.34137E-01 14000 0.911E-01 0.912E-01
DAV: 4 -0.350503047568E+03 -0.17699E-01 -0.67112E-02 16052 0.514E-01 0.122E+00
DAV: 5 -0.350496441460E+03 0.66061E-02 -0.48066E-02 15080 0.474E-01 0.666E-01
DAV: 6 -0.350495774043E+03 0.66742E-03 -0.10393E-02 13856 0.230E-01 0.258E-01
DAV: 7 -0.350496348518E+03 -0.57447E-03 -0.27300E-03 13648 0.140E-01 0.268E-01
DAV: 8 -0.350496244204E+03 0.10431E-03 -0.26404E-03 15064 0.109E-01 0.245E-01
DAV: 9 -0.350496215435E+03 0.28769E-04 -0.25230E-03 14000 0.113E-01 0.227E-01
DAV: 10 -0.350495963278E+03 0.25216E-03 -0.99093E-04 13024 0.673E-02 0.837E-02
DAV: 11 -0.350496022804E+03 -0.59525E-04 -0.34115E-04 11416 0.421E-02 0.809E-02
DAV: 12 -0.350496000483E+03 0.22321E-04 -0.18221E-04 9840 0.281E-02 0.370E-02
DAV: 13 -0.350496014791E+03 -0.14308E-04 -0.10918E-04 7336 0.205E-02 0.485E-02
DAV: 14 -0.350496002601E+03 0.12190E-04 -0.67351E-05 6544 0.172E-02 0.165E-02
DAV: 15 -0.350496008206E+03 -0.56045E-05 -0.21532E-05 6680 0.125E-02
45 F= -.35049601E+03 E0= -.35047713E+03 d E =-.275748E-01
curvature: -1.64 expect dE=-0.319E-01 dE for cont linesearch -0.150E-02
ZBRENT: increasing intervall
opt : 1.8939 next Energy= -350.485802 (dE=-0.174E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350384739380E+03 0.11126E+00 -0.39556E+01 10996 0.135E+01 0.150E+00
DAV: 2 -0.350670011627E+03 -0.28527E+00 -0.19753E+00 14064 0.315E+00 0.656E+00
DAV: 3 -0.350463254506E+03 0.20676E+00 -0.92629E-01 13972 0.179E+00 0.181E+00
DAV: 4 -0.350512160903E+03 -0.48906E-01 -0.24980E-01 15652 0.105E+00 0.240E+00
DAV: 5 -0.350488096830E+03 0.24064E-01 -0.20224E-01 15104 0.930E-01 0.136E+00
DAV: 6 -0.350484786838E+03 0.33100E-02 -0.41027E-02 14480 0.459E-01 0.563E-01
DAV: 7 -0.350486858829E+03 -0.20720E-02 -0.12654E-02 13816 0.276E-01 0.555E-01
DAV: 8 -0.350486331861E+03 0.52697E-03 -0.12512E-02 15824 0.229E-01 0.477E-01
DAV: 9 -0.350486257206E+03 0.74655E-04 -0.10475E-02 16408 0.231E-01 0.439E-01
DAV: 10 -0.350485375724E+03 0.88148E-03 -0.40279E-03 13440 0.133E-01 0.231E-01
DAV: 11 -0.350485485030E+03 -0.10931E-03 -0.14932E-03 12672 0.854E-02 0.189E-01
DAV: 12 -0.350485398002E+03 0.87028E-04 -0.86416E-04 12224 0.579E-02 0.103E-01
DAV: 13 -0.350485453017E+03 -0.55015E-04 -0.51547E-04 11328 0.437E-02 0.988E-02
DAV: 14 -0.350485420368E+03 0.32649E-04 -0.28091E-04 10240 0.345E-02 0.420E-02
DAV: 15 -0.350485435271E+03 -0.14903E-04 -0.92098E-05 8112 0.242E-02 0.415E-02
DAV: 16 -0.350485429137E+03 0.61341E-05 -0.72678E-05 6968 0.184E-02
46 F= -.35048543E+03 E0= -.35046665E+03 d E =-.169958E-01
curvature: 11.16 expect dE= 0.116E+01 dE for cont linesearch 0.744E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1432 next Energy= -350.497735 (dE=-0.293E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350446149837E+03 0.39285E-01 -0.21046E+01 11140 0.988E+00 0.112E+00
DAV: 2 -0.350594791183E+03 -0.14864E+00 -0.12065E+00 14080 0.227E+00 0.402E+00
DAV: 3 -0.350493784445E+03 0.10101E+00 -0.49763E-01 14520 0.153E+00 0.160E+00
DAV: 4 -0.350508723374E+03 -0.14939E-01 -0.17350E-01 15044 0.875E-01 0.181E+00
DAV: 5 -0.350497593095E+03 0.11130E-01 -0.98049E-02 15032 0.594E-01 0.812E-01
DAV: 6 -0.350497923749E+03 -0.33065E-03 -0.20420E-02 13596 0.286E-01 0.352E-01
DAV: 7 -0.350498537575E+03 -0.61383E-03 -0.64259E-03 13784 0.201E-01 0.373E-01
DAV: 8 -0.350498201915E+03 0.33566E-03 -0.63315E-03 15640 0.168E-01 0.304E-01
DAV: 9 -0.350498030262E+03 0.17165E-03 -0.36061E-03 14976 0.137E-01 0.268E-01
DAV: 10 -0.350497744070E+03 0.28619E-03 -0.20034E-03 13736 0.930E-02 0.140E-01
DAV: 11 -0.350497845508E+03 -0.10144E-03 -0.92825E-04 12520 0.635E-02 0.136E-01
DAV: 12 -0.350497763758E+03 0.81750E-04 -0.39560E-04 12128 0.423E-02 0.476E-02
DAV: 13 -0.350497796359E+03 -0.32601E-04 -0.15011E-04 8960 0.271E-02 0.598E-02
DAV: 14 -0.350497782843E+03 0.13515E-04 -0.14235E-04 7160 0.223E-02 0.295E-02
DAV: 15 -0.350497787028E+03 -0.41846E-05 -0.41509E-05 6784 0.162E-02
47 F= -.35049779E+03 E0= -.35047895E+03 d E =-.293537E-01
curvature: -0.26 expect dE=-0.776E-02 dE for cont linesearch -0.154E-05
trial: gam= 0.67380 g(F)= 0.299E-01 g(S)= 0.000E+00 ort = 0.100E-02 (trialstep = 0.509E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350492915675E+03 0.48672E-02 -0.60351E+00 10900 0.532E+00 0.616E-01
DAV: 2 -0.350544910660E+03 -0.51995E-01 -0.34589E-01 14344 0.124E+00 0.303E+00
DAV: 3 -0.350500298130E+03 0.44613E-01 -0.26090E-01 14136 0.761E-01 0.771E-01
DAV: 4 -0.350511290480E+03 -0.10992E-01 -0.37535E-02 15448 0.400E-01 0.902E-01
DAV: 5 -0.350508106231E+03 0.31842E-02 -0.27154E-02 15024 0.383E-01 0.566E-01
DAV: 6 -0.350507280342E+03 0.82589E-03 -0.70839E-03 14116 0.190E-01 0.210E-01
DAV: 7 -0.350507588114E+03 -0.30777E-03 -0.16789E-03 13616 0.118E-01 0.176E-01
DAV: 8 -0.350507768418E+03 -0.18030E-03 -0.27234E-03 14256 0.918E-02 0.261E-01
DAV: 9 -0.350507433201E+03 0.33522E-03 -0.19266E-03 13144 0.941E-02 0.139E-01
DAV: 10 -0.350507443291E+03 -0.10089E-04 -0.65850E-04 12000 0.521E-02 0.705E-02
DAV: 11 -0.350507453349E+03 -0.10058E-04 -0.18041E-04 10800 0.329E-02 0.510E-02
DAV: 12 -0.350507448457E+03 0.48922E-05 -0.71525E-05 7096 0.201E-02
48 F= -.35050745E+03 E0= -.35048844E+03 d E =-.966143E-02
trial-energy change: -0.009661 1 .order -0.009660 -0.015597 -0.003722
step: 0.6690(harm= 0.6690) dis= 0.01183 next Energy= -350.508030 (dE=-0.102E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350506682688E+03 0.77066E-03 -0.59374E-01 10900 0.167E+00 0.191E-01
DAV: 2 -0.350511574997E+03 -0.48923E-02 -0.34227E-02 14304 0.385E-01 0.878E-01
DAV: 3 -0.350507284445E+03 0.42906E-02 -0.22371E-02 13884 0.249E-01 0.207E-01
DAV: 4 -0.350508392063E+03 -0.11076E-02 -0.26134E-03 13708 0.983E-02 0.223E-01
DAV: 5 -0.350508115789E+03 0.27627E-03 -0.12717E-03 13488 0.762E-02 0.959E-02
DAV: 6 -0.350508154110E+03 -0.38321E-04 -0.44879E-04 10340 0.509E-02 0.924E-02
DAV: 7 -0.350508136003E+03 0.18107E-04 -0.27813E-04 8640 0.426E-02 0.615E-02
DAV: 8 -0.350508152392E+03 -0.16389E-04 -0.26158E-04 10088 0.327E-02 0.774E-02
DAV: 9 -0.350508131528E+03 0.20864E-04 -0.21860E-04 8232 0.299E-02 0.548E-02
DAV: 10 -0.350508121943E+03 0.95853E-05 -0.73179E-05 6952 0.209E-02
49 F= -.35050812E+03 E0= -.35048898E+03 d E =-.103349E-01
curvature: -1.18 expect dE=-0.243E-01 dE for cont linesearch -0.330E-05
trial: gam= 0.61692 g(F)= 0.206E-01 g(S)= 0.000E+00 ort = 0.550E-03 (trialstep = 0.541E+00)
search vector abs. value= 0.624E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350506751085E+03 0.13804E-02 -0.39476E+00 10808 0.430E+00 0.487E-01
DAV: 2 -0.350536465268E+03 -0.29714E-01 -0.20880E-01 13952 0.992E-01 0.206E+00
DAV: 3 -0.350513545414E+03 0.22920E-01 -0.13897E-01 14056 0.632E-01 0.596E-01
DAV: 4 -0.350518320647E+03 -0.47752E-02 -0.18823E-02 14732 0.276E-01 0.581E-01
DAV: 5 -0.350516423790E+03 0.18969E-02 -0.81716E-03 13880 0.175E-01 0.184E-01
DAV: 6 -0.350516723606E+03 -0.29982E-03 -0.17212E-03 13856 0.999E-02 0.189E-01
DAV: 7 -0.350516732460E+03 -0.88534E-05 -0.18180E-03 14496 0.943E-02 0.208E-01
DAV: 8 -0.350516710929E+03 0.21531E-04 -0.22044E-03 13040 0.967E-02 0.200E-01
DAV: 9 -0.350516652608E+03 0.58322E-04 -0.16345E-03 12560 0.862E-02 0.168E-01
DAV: 10 -0.350516529127E+03 0.12348E-03 -0.66689E-04 12448 0.550E-02 0.449E-02
DAV: 11 -0.350516571834E+03 -0.42707E-04 -0.13657E-04 10720 0.295E-02 0.463E-02
DAV: 12 -0.350516563020E+03 0.88141E-05 -0.48188E-05 7096 0.176E-02
50 F= -.35051656E+03 E0= -.35049743E+03 d E =-.844108E-02
trial-energy change: -0.008441 1 .order -0.008362 -0.011333 -0.005392
step: 0.9713(harm= 1.0326) dis= 0.01432 next Energy= -350.518744 (dE=-0.106E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350512840358E+03 0.37315E-02 -0.24921E+00 10800 0.342E+00 0.387E-01
DAV: 2 -0.350531662232E+03 -0.18822E-01 -0.13300E-01 13976 0.786E-01 0.163E+00
DAV: 3 -0.350516979626E+03 0.14683E-01 -0.84603E-02 14068 0.514E-01 0.453E-01
DAV: 4 -0.350520268352E+03 -0.32887E-02 -0.11938E-02 14508 0.231E-01 0.477E-01
DAV: 5 -0.350519007240E+03 0.12611E-02 -0.54895E-03 13704 0.153E-01 0.192E-01
DAV: 6 -0.350519205725E+03 -0.19849E-03 -0.20889E-03 14008 0.993E-02 0.197E-01
DAV: 7 -0.350519094061E+03 0.11166E-03 -0.11655E-03 13448 0.849E-02 0.121E-01
DAV: 8 -0.350519138751E+03 -0.44690E-04 -0.77948E-04 12128 0.601E-02 0.129E-01
DAV: 9 -0.350519121556E+03 0.17196E-04 -0.79798E-04 12224 0.535E-02 0.131E-01
DAV: 10 -0.350519036360E+03 0.85196E-04 -0.36074E-04 11584 0.397E-02 0.314E-02
DAV: 11 -0.350519064103E+03 -0.27743E-04 -0.78452E-05 9088 0.229E-02 0.348E-02
DAV: 12 -0.350519059219E+03 0.48842E-05 -0.32835E-05 6584 0.145E-02
51 F= -.35051906E+03 E0= -.35049988E+03 d E =-.109373E-01
curvature: -1.51 expect dE=-0.234E-01 dE for cont linesearch -0.310E-04
trial: gam= 0.70050 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.627E+00)
search vector abs. value= 0.476E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350517664237E+03 0.13999E-02 -0.38817E+00 10880 0.429E+00 0.473E-01
DAV: 2 -0.350544981763E+03 -0.27318E-01 -0.19207E-01 13712 0.962E-01 0.187E+00
DAV: 3 -0.350524242108E+03 0.20740E-01 -0.10849E-01 14456 0.711E-01 0.611E-01
DAV: 4 -0.350529197329E+03 -0.49552E-02 -0.27503E-02 15292 0.367E-01 0.722E-01
DAV: 5 -0.350526703641E+03 0.24937E-02 -0.11741E-02 14744 0.246E-01 0.344E-01
DAV: 6 -0.350526816619E+03 -0.11298E-03 -0.36544E-03 13636 0.122E-01 0.174E-01
DAV: 7 -0.350526870915E+03 -0.54296E-04 -0.12228E-03 13576 0.861E-02 0.140E-01
DAV: 8 -0.350526959116E+03 -0.88201E-04 -0.15799E-03 13808 0.687E-02 0.193E-01
DAV: 9 -0.350526833171E+03 0.12594E-03 -0.13454E-03 12584 0.734E-02 0.137E-01
DAV: 10 -0.350526758249E+03 0.74922E-04 -0.43419E-04 11784 0.433E-02 0.357E-02
DAV: 11 -0.350526796004E+03 -0.37754E-04 -0.16756E-04 9944 0.284E-02 0.578E-02
DAV: 12 -0.350526777642E+03 0.18362E-04 -0.86838E-05 6712 0.195E-02 0.162E-02
DAV: 13 -0.350526784186E+03 -0.65446E-05 -0.27688E-05 6504 0.123E-02
52 F= -.35052678E+03 E0= -.35050788E+03 d E =-.772497E-02
trial-energy change: -0.007725 1 .order -0.007598 -0.010182 -0.005014
step: 1.1097(harm= 1.2358) dis= 0.01468 next Energy= -350.528770 (dE=-0.971E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350523790819E+03 0.29868E-02 -0.22960E+00 10880 0.330E+00 0.363E-01
DAV: 2 -0.350540218859E+03 -0.16428E-01 -0.11633E-01 13720 0.745E-01 0.146E+00
DAV: 3 -0.350527549026E+03 0.12670E-01 -0.66226E-02 14256 0.562E-01 0.476E-01
DAV: 4 -0.350530615938E+03 -0.30669E-02 -0.16566E-02 15252 0.288E-01 0.561E-01
DAV: 5 -0.350529075267E+03 0.15407E-02 -0.68382E-03 14532 0.184E-01 0.243E-01
DAV: 6 -0.350529222829E+03 -0.14756E-03 -0.19281E-03 13328 0.882E-02 0.134E-01
DAV: 7 -0.350529234284E+03 -0.11454E-04 -0.67276E-04 13048 0.652E-02 0.101E-01
DAV: 8 -0.350529300041E+03 -0.65757E-04 -0.92171E-04 13064 0.523E-02 0.151E-01
DAV: 9 -0.350529211566E+03 0.88474E-04 -0.82357E-04 12296 0.559E-02 0.102E-01
DAV: 10 -0.350529173928E+03 0.37638E-04 -0.24775E-04 10744 0.327E-02 0.258E-02
DAV: 11 -0.350529195792E+03 -0.21864E-04 -0.88354E-05 8168 0.216E-02 0.442E-02
DAV: 12 -0.350529184876E+03 0.10916E-04 -0.50858E-05 6448 0.155E-02 0.122E-02
DAV: 13 -0.350529188948E+03 -0.40723E-05 -0.15322E-05 6160 0.979E-03
53 F= -.35052919E+03 E0= -.35051050E+03 d E =-.101297E-01
curvature: -1.73 expect dE=-0.333E-01 dE for cont linesearch -0.107E-03
trial: gam= 1.22551 g(F)= 0.192E-01 g(S)= 0.000E+00 ort = 0.172E-02 (trialstep = 0.363E+00)
search vector abs. value= 0.949E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350529130663E+03 0.54212E-04 -0.25864E+00 10880 0.351E+00 0.377E-01
DAV: 2 -0.350546503908E+03 -0.17373E-01 -0.12231E-01 13528 0.785E-01 0.147E+00
DAV: 3 -0.350533615022E+03 0.12889E-01 -0.65375E-02 13816 0.575E-01 0.506E-01
DAV: 4 -0.350536938509E+03 -0.33235E-02 -0.18723E-02 15708 0.302E-01 0.599E-01
DAV: 5 -0.350535142845E+03 0.17957E-02 -0.69703E-03 14480 0.196E-01 0.241E-01
DAV: 6 -0.350535333412E+03 -0.19057E-03 -0.18417E-03 13344 0.947E-02 0.136E-01
DAV: 7 -0.350535346629E+03 -0.13217E-04 -0.53044E-04 13200 0.707E-02 0.920E-02
DAV: 8 -0.350535433969E+03 -0.87340E-04 -0.88508E-04 13056 0.568E-02 0.160E-01
DAV: 9 -0.350535303668E+03 0.13030E-03 -0.88422E-04 12552 0.540E-02 0.855E-02
DAV: 10 -0.350535301812E+03 0.18564E-05 -0.26035E-04 10544 0.307E-02 0.355E-02
DAV: 11 -0.350535311102E+03 -0.92899E-05 -0.84550E-05 7608 0.212E-02
54 F= -.35053531E+03 E0= -.35051669E+03 d E =-.612215E-02
trial-energy change: -0.006122 1 .order -0.006032 -0.007733 -0.004330
step: 0.7147(harm= 0.8251) dis= 0.01238 next Energy= -350.537490 (dE=-0.830E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350532177673E+03 0.31241E-02 -0.24248E+00 10880 0.340E+00 0.366E-01
DAV: 2 -0.350548572199E+03 -0.16395E-01 -0.11639E-01 13544 0.762E-01 0.144E+00
DAV: 3 -0.350536353918E+03 0.12218E-01 -0.62693E-02 13768 0.562E-01 0.493E-01
DAV: 4 -0.350539502830E+03 -0.31489E-02 -0.17650E-02 15780 0.295E-01 0.581E-01
DAV: 5 -0.350537790642E+03 0.17122E-02 -0.65347E-03 14240 0.187E-01 0.225E-01
DAV: 6 -0.350538001899E+03 -0.21126E-03 -0.16651E-03 13280 0.901E-02 0.136E-01
DAV: 7 -0.350538008407E+03 -0.65086E-05 -0.53327E-04 12960 0.693E-02 0.930E-02
DAV: 8 -0.350538076935E+03 -0.68527E-04 -0.77527E-04 13048 0.550E-02 0.145E-01
DAV: 9 -0.350537977280E+03 0.99654E-04 -0.79229E-04 12504 0.519E-02 0.883E-02
DAV: 10 -0.350537964873E+03 0.12407E-04 -0.27165E-04 10688 0.310E-02 0.344E-02
DAV: 11 -0.350537975067E+03 -0.10194E-04 -0.77641E-05 7544 0.207E-02 0.372E-02
DAV: 12 -0.350537969061E+03 0.60066E-05 -0.45570E-05 6248 0.150E-02
55 F= -.35053797E+03 E0= -.35051949E+03 d E =-.878011E-02
curvature: -1.73 expect dE=-0.153E-01 dE for cont linesearch -0.134E-03
ZBRENT: extrapolating
opt : 0.8178 next Energy= -350.538108 (dE=-0.892E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350537642365E+03 0.33270E-03 -0.20881E-01 10880 0.998E-01 0.111E-01
DAV: 2 -0.350539231719E+03 -0.15894E-02 -0.10390E-02 13728 0.228E-01 0.469E-01
DAV: 3 -0.350537905880E+03 0.13258E-02 -0.56310E-03 13384 0.172E-01 0.146E-01
DAV: 4 -0.350538272215E+03 -0.36633E-03 -0.14919E-03 13536 0.872E-02 0.172E-01
DAV: 5 -0.350538125917E+03 0.14630E-03 -0.56093E-04 11240 0.560E-02 0.643E-02
DAV: 6 -0.350538145563E+03 -0.19645E-04 -0.13067E-04 7732 0.268E-02 0.403E-02
DAV: 7 -0.350538146978E+03 -0.14152E-05 -0.49107E-05 7064 0.226E-02
56 F= -.35053815E+03 E0= -.35051969E+03 d E =-.895803E-02
curvature: -1.81 expect dE=-0.215E-01 dE for cont linesearch -0.282E-05
trial: gam= 0.76927 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.385E-03 (trialstep = 0.454E+00)
search vector abs. value= 0.686E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350535326844E+03 0.28187E-02 -0.28697E+00 10880 0.369E+00 0.381E-01
DAV: 2 -0.350552154340E+03 -0.16827E-01 -0.11666E-01 13536 0.796E-01 0.139E+00
DAV: 3 -0.350540731326E+03 0.11423E-01 -0.45994E-02 13848 0.488E-01 0.469E-01
DAV: 4 -0.350544184764E+03 -0.34534E-02 -0.17457E-02 15724 0.291E-01 0.628E-01
DAV: 5 -0.350542135954E+03 0.20488E-02 -0.90555E-03 15088 0.214E-01 0.262E-01
DAV: 6 -0.350542308478E+03 -0.17252E-03 -0.20509E-03 13260 0.103E-01 0.137E-01
DAV: 7 -0.350542390013E+03 -0.81536E-04 -0.73639E-04 13016 0.782E-02 0.131E-01
DAV: 8 -0.350542345781E+03 0.44232E-04 -0.65809E-04 13288 0.551E-02 0.105E-01
DAV: 9 -0.350542326309E+03 0.19472E-04 -0.52631E-04 12152 0.504E-02 0.954E-02
DAV: 10 -0.350542287289E+03 0.39021E-04 -0.29995E-04 10944 0.341E-02 0.330E-02
DAV: 11 -0.350542299043E+03 -0.11754E-04 -0.63788E-05 7624 0.197E-02 0.293E-02
DAV: 12 -0.350542297063E+03 0.19798E-05 -0.41981E-05 6264 0.151E-02
57 F= -.35054230E+03 E0= -.35052380E+03 d E =-.415009E-02
trial-energy change: -0.004150 1 .order -0.004132 -0.005530 -0.002733
step: 0.8977(harm= 0.8977) dis= 0.01292 next Energy= -350.543614 (dE=-0.547E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350537049001E+03 0.52500E-02 -0.27436E+00 10880 0.361E+00 0.377E-01
DAV: 2 -0.350553587938E+03 -0.16539E-01 -0.11554E-01 13576 0.784E-01 0.138E+00
DAV: 3 -0.350542158445E+03 0.11429E-01 -0.47897E-02 13736 0.494E-01 0.462E-01
DAV: 4 -0.350545702427E+03 -0.35440E-02 -0.17942E-02 15604 0.293E-01 0.639E-01
DAV: 5 -0.350543522997E+03 0.21794E-02 -0.88763E-03 14792 0.213E-01 0.243E-01
DAV: 6 -0.350543783580E+03 -0.26058E-03 -0.19093E-03 13132 0.995E-02 0.138E-01
DAV: 7 -0.350543808499E+03 -0.24919E-04 -0.56522E-04 12920 0.736E-02 0.974E-02
DAV: 8 -0.350543848889E+03 -0.40389E-04 -0.61803E-04 13104 0.534E-02 0.129E-01
DAV: 9 -0.350543770370E+03 0.78519E-04 -0.57340E-04 12552 0.504E-02 0.834E-02
DAV: 10 -0.350543755918E+03 0.14452E-04 -0.25303E-04 10768 0.320E-02 0.360E-02
DAV: 11 -0.350543761814E+03 -0.58965E-05 -0.62007E-05 7136 0.188E-02
58 F= -.35054376E+03 E0= -.35052516E+03 d E =-.561484E-02
curvature: -2.53 expect dE=-0.232E-01 dE for cont linesearch -0.202E-05
trial: gam= 0.62241 g(F)= 0.916E-02 g(S)= 0.000E+00 ort = 0.234E-03 (trialstep = 0.543E+00)
search vector abs. value= 0.360E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350542114626E+03 0.16413E-02 -0.20231E+00 11032 0.309E+00 0.329E-01
DAV: 2 -0.350555136497E+03 -0.13022E-01 -0.85015E-02 14368 0.684E-01 0.127E+00
DAV: 3 -0.350545517176E+03 0.96193E-02 -0.35521E-02 13680 0.395E-01 0.318E-01
DAV: 4 -0.350548279881E+03 -0.27627E-02 -0.74706E-03 14140 0.189E-01 0.457E-01
DAV: 5 -0.350547140038E+03 0.11398E-02 -0.51495E-03 14680 0.162E-01 0.196E-01
DAV: 6 -0.350547280576E+03 -0.14054E-03 -0.14017E-03 13144 0.865E-02 0.133E-01
DAV: 7 -0.350547309973E+03 -0.29397E-04 -0.73274E-04 13120 0.673E-02 0.127E-01
DAV: 8 -0.350547265662E+03 0.44311E-04 -0.56020E-04 12220 0.562E-02 0.961E-02
DAV: 9 -0.350547243572E+03 0.22091E-04 -0.37965E-04 11656 0.450E-02 0.765E-02
DAV: 10 -0.350547222237E+03 0.21334E-04 -0.20289E-04 10204 0.300E-02 0.281E-02
DAV: 11 -0.350547230340E+03 -0.81031E-05 -0.45180E-05 6720 0.177E-02
59 F= -.35054723E+03 E0= -.35052871E+03 d E =-.346853E-02
trial-energy change: -0.003469 1 .order -0.003377 -0.005052 -0.001702
step: 0.7665(harm= 0.8185) dis= 0.00885 next Energy= -350.547588 (dE=-0.383E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350546849935E+03 0.37230E-03 -0.34412E-01 11028 0.128E+00 0.135E-01
DAV: 2 -0.350549029764E+03 -0.21798E-02 -0.14416E-02 14296 0.282E-01 0.515E-01
DAV: 3 -0.350547418627E+03 0.16111E-02 -0.58698E-03 13696 0.163E-01 0.130E-01
DAV: 4 -0.350547896437E+03 -0.47781E-03 -0.12196E-03 12532 0.774E-02 0.186E-01
DAV: 5 -0.350547708728E+03 0.18771E-03 -0.84065E-04 11336 0.666E-02 0.783E-02
DAV: 6 -0.350547734492E+03 -0.25764E-04 -0.21711E-04 8592 0.357E-02 0.549E-02
DAV: 7 -0.350547739433E+03 -0.49403E-05 -0.12765E-04 7728 0.290E-02 0.532E-02
DAV: 8 -0.350547731874E+03 0.75588E-05 -0.10215E-04 7384 0.252E-02 0.390E-02
DAV: 9 -0.350547729799E+03 0.20747E-05 -0.69896E-05 6824 0.202E-02
60 F= -.35054773E+03 E0= -.35052921E+03 d E =-.396799E-02
curvature: -1.53 expect dE=-0.876E-02 dE for cont linesearch -0.539E-04
trial: gam= 0.51484 g(F)= 0.573E-02 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.588E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350547809154E+03 -0.77280E-04 -0.10529E+00 10932 0.228E+00 0.249E-01
DAV: 2 -0.350555387679E+03 -0.75785E-02 -0.49867E-02 14624 0.511E-01 0.100E+00
DAV: 3 -0.350549284272E+03 0.61034E-02 -0.24255E-02 13912 0.304E-01 0.214E-01
DAV: 4 -0.350550780036E+03 -0.14958E-02 -0.21517E-03 12804 0.112E-01 0.248E-01
DAV: 5 -0.350550445084E+03 0.33495E-03 -0.14744E-03 13824 0.877E-02 0.123E-01
DAV: 6 -0.350550515815E+03 -0.70731E-04 -0.72944E-04 12348 0.663E-02 0.125E-01
DAV: 7 -0.350550476751E+03 0.39065E-04 -0.54688E-04 11088 0.547E-02 0.891E-02
DAV: 8 -0.350550492594E+03 -0.15843E-04 -0.42025E-04 11664 0.462E-02 0.938E-02
DAV: 9 -0.350550448201E+03 0.44393E-04 -0.26322E-04 10776 0.383E-02 0.517E-02
DAV: 10 -0.350550445045E+03 0.31556E-05 -0.94251E-05 7776 0.226E-02
61 F= -.35055045E+03 E0= -.35053210E+03 d E =-.271525E-02
trial-energy change: -0.002715 1 .order -0.002693 -0.003708 -0.001677
step: 1.0727(harm= 1.0727) dis= 0.00571 next Energy= -350.551115 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350549413861E+03 0.10343E-02 -0.71873E-01 10932 0.188E+00 0.209E-01
DAV: 2 -0.350554802399E+03 -0.53885E-02 -0.35558E-02 14656 0.425E-01 0.853E-01
DAV: 3 -0.350550337452E+03 0.44649E-02 -0.17456E-02 13888 0.259E-01 0.176E-01
DAV: 4 -0.350551437132E+03 -0.10997E-02 -0.14560E-03 12524 0.917E-02 0.200E-01
DAV: 5 -0.350551208559E+03 0.22857E-03 -0.91032E-04 13224 0.683E-02 0.924E-02
DAV: 6 -0.350551268532E+03 -0.59973E-04 -0.47986E-04 10404 0.539E-02 0.111E-01
DAV: 7 -0.350551231268E+03 0.37264E-04 -0.42004E-04 9976 0.477E-02 0.745E-02
DAV: 8 -0.350551250021E+03 -0.18753E-04 -0.33158E-04 10560 0.402E-02 0.845E-02
DAV: 9 -0.350551212885E+03 0.37136E-04 -0.20939E-04 9128 0.328E-02 0.413E-02
DAV: 10 -0.350551212683E+03 0.20242E-06 -0.61605E-05 6904 0.194E-02
62 F= -.35055121E+03 E0= -.35053301E+03 d E =-.348288E-02
curvature: -1.40 expect dE=-0.101E-01 dE for cont linesearch -0.184E-05
trial: gam= 1.35689 g(F)= 0.720E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.297E+00)
search vector abs. value= 0.379E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350551614309E+03 -0.40142E-03 -0.60879E-01 10948 0.173E+00 0.183E-01
DAV: 2 -0.350555709860E+03 -0.40956E-02 -0.27435E-02 14512 0.380E-01 0.728E-01
DAV: 3 -0.350552471573E+03 0.32383E-02 -0.12678E-02 13852 0.221E-01 0.161E-01
DAV: 4 -0.350553286606E+03 -0.81503E-03 -0.11678E-03 12700 0.814E-02 0.181E-01
DAV: 5 -0.350553084216E+03 0.20239E-03 -0.68138E-04 12976 0.571E-02 0.641E-02
DAV: 6 -0.350553137135E+03 -0.52919E-04 -0.26752E-04 9796 0.366E-02 0.818E-02
DAV: 7 -0.350553130350E+03 0.67856E-05 -0.35760E-04 9568 0.423E-02 0.817E-02
DAV: 8 -0.350553145226E+03 -0.14876E-04 -0.39221E-04 9360 0.450E-02 0.984E-02
DAV: 9 -0.350553092058E+03 0.53168E-04 -0.21429E-04 8032 0.334E-02 0.259E-02
DAV: 10 -0.350553104274E+03 -0.12216E-04 -0.45634E-05 6664 0.168E-02 0.192E-02
DAV: 11 -0.350553104705E+03 -0.43085E-06 -0.17856E-05 6488 0.117E-02
63 F= -.35055310E+03 E0= -.35053497E+03 d E =-.189202E-02
trial-energy change: -0.001892 1 .order -0.001854 -0.002200 -0.001508
step: 0.9448(harm= 0.9448) dis= 0.00674 next Energy= -350.554710 (dE=-0.350E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350547779270E+03 0.53250E-02 -0.28904E+00 10948 0.378E+00 0.402E-01
DAV: 2 -0.350567567876E+03 -0.19789E-01 -0.13259E-01 14528 0.828E-01 0.162E+00
DAV: 3 -0.350551967060E+03 0.15601E-01 -0.67364E-02 13892 0.477E-01 0.348E-01
DAV: 4 -0.350555756713E+03 -0.37897E-02 -0.59480E-03 12972 0.177E-01 0.410E-01
DAV: 5 -0.350554730114E+03 0.10266E-02 -0.34972E-03 13624 0.124E-01 0.138E-01
DAV: 6 -0.350554946673E+03 -0.21656E-03 -0.91326E-04 12700 0.729E-02 0.143E-01
DAV: 7 -0.350554946531E+03 0.14178E-06 -0.12046E-03 13328 0.670E-02 0.150E-01
DAV: 8 -0.350554874827E+03 0.71704E-04 -0.94378E-04 12196 0.666E-02 0.115E-01
DAV: 9 -0.350554821465E+03 0.53362E-04 -0.43881E-04 11784 0.381E-02 0.444E-02
DAV: 10 -0.350554844244E+03 -0.22779E-04 -0.15750E-04 8832 0.281E-02 0.541E-02
DAV: 11 -0.350554836792E+03 0.74521E-05 -0.11038E-04 6616 0.269E-02 0.406E-02
DAV: 12 -0.350554832137E+03 0.46550E-05 -0.46207E-05 6264 0.180E-02
64 F= -.35055483E+03 E0= -.35053687E+03 d E =-.361945E-02
curvature: -2.42 expect dE=-0.156E-01 dE for cont linesearch -0.253E-05
trial: gam= 0.92723 g(F)= 0.644E-02 g(S)= 0.000E+00 ort =-0.199E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.386E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350554062099E+03 0.77469E-03 -0.12057E+00 10984 0.244E+00 0.260E-01
DAV: 2 -0.350562540359E+03 -0.84783E-02 -0.54524E-02 14704 0.532E-01 0.108E+00
DAV: 3 -0.350555623875E+03 0.69165E-02 -0.25737E-02 13624 0.310E-01 0.230E-01
DAV: 4 -0.350557593751E+03 -0.19699E-02 -0.37998E-03 13408 0.138E-01 0.338E-01
DAV: 5 -0.350556959363E+03 0.63439E-03 -0.29165E-03 14152 0.116E-01 0.137E-01
DAV: 6 -0.350557065391E+03 -0.10603E-03 -0.73874E-04 12656 0.652E-02 0.107E-01
DAV: 7 -0.350557061704E+03 0.36870E-05 -0.39292E-04 11264 0.523E-02 0.897E-02
DAV: 8 -0.350557056079E+03 0.56245E-05 -0.37741E-04 12112 0.398E-02 0.802E-02
DAV: 9 -0.350557035164E+03 0.20915E-04 -0.27100E-04 10336 0.361E-02 0.612E-02
DAV: 10 -0.350557020827E+03 0.14337E-04 -0.11570E-04 8288 0.232E-02 0.214E-02
DAV: 11 -0.350557028087E+03 -0.72605E-05 -0.43074E-05 6704 0.150E-02
65 F= -.35055703E+03 E0= -.35053901E+03 d E =-.219595E-02
trial-energy change: -0.002196 1 .order -0.002126 -0.002618 -0.001634
step: 0.8011(harm= 1.1134) dis= 0.00510 next Energy= -350.557829 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350555680992E+03 0.13398E-02 -0.10093E+00 10992 0.223E+00 0.237E-01
DAV: 2 -0.350562601730E+03 -0.69207E-02 -0.46192E-02 14704 0.485E-01 0.968E-01
DAV: 3 -0.350557044760E+03 0.55570E-02 -0.21923E-02 13560 0.274E-01 0.213E-01
DAV: 4 -0.350558564655E+03 -0.15199E-02 -0.26538E-03 13168 0.116E-01 0.277E-01
DAV: 5 -0.350558128961E+03 0.43569E-03 -0.19205E-03 13752 0.934E-02 0.119E-01
DAV: 6 -0.350558204347E+03 -0.75386E-04 -0.61752E-04 11720 0.601E-02 0.103E-01
DAV: 7 -0.350558197951E+03 0.63962E-05 -0.38913E-04 10664 0.507E-02 0.902E-02
DAV: 8 -0.350558186607E+03 0.11344E-04 -0.35609E-04 11224 0.378E-02 0.723E-02
DAV: 9 -0.350558172966E+03 0.13641E-04 -0.22324E-04 9736 0.338E-02 0.568E-02
DAV: 10 -0.350558159663E+03 0.13303E-04 -0.96044E-05 7432 0.218E-02 0.206E-02
DAV: 11 -0.350558165483E+03 -0.58199E-05 -0.37240E-05 6600 0.149E-02
66 F= -.35055817E+03 E0= -.35054012E+03 d E =-.333335E-02
curvature: -2.74 expect dE=-0.110E-01 dE for cont linesearch -0.188E-03
ZBRENT: increasing intervall
opt : 1.5666 next Energy= -350.557668 (dE=-0.284E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350547981457E+03 0.10178E-01 -0.40360E+00 11008 0.446E+00 0.472E-01
DAV: 2 -0.350575444875E+03 -0.27463E-01 -0.18262E-01 14712 0.971E-01 0.195E+00
DAV: 3 -0.350553786905E+03 0.21658E-01 -0.92266E-02 13656 0.541E-01 0.430E-01
DAV: 4 -0.350559598192E+03 -0.58113E-02 -0.11837E-02 13456 0.235E-01 0.577E-01
DAV: 5 -0.350557715365E+03 0.18828E-02 -0.87907E-03 14648 0.190E-01 0.237E-01
DAV: 6 -0.350558068562E+03 -0.35320E-03 -0.25303E-03 14328 0.120E-01 0.214E-01
DAV: 7 -0.350558023535E+03 0.45027E-04 -0.16392E-03 14072 0.101E-01 0.177E-01
DAV: 8 -0.350557980801E+03 0.42734E-04 -0.12804E-03 13976 0.742E-02 0.141E-01
DAV: 9 -0.350557940415E+03 0.40385E-04 -0.96588E-04 12808 0.659E-02 0.124E-01
DAV: 10 -0.350557873551E+03 0.66864E-04 -0.44210E-04 11912 0.412E-02 0.420E-02
DAV: 11 -0.350557899169E+03 -0.25618E-04 -0.14544E-04 9136 0.247E-02 0.535E-02
DAV: 12 -0.350557885314E+03 0.13855E-04 -0.75211E-05 6600 0.176E-02 0.179E-02
DAV: 13 -0.350557890982E+03 -0.56683E-05 -0.32892E-05 6632 0.123E-02
67 F= -.35055789E+03 E0= -.35053981E+03 d E =-.305885E-02
curvature: 7.25 expect dE= 0.955E-01 dE for cont linesearch 0.145E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.0842 next Energy= -350.558396 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350554537776E+03 0.33475E-02 -0.16010E+00 11008 0.281E+00 0.300E-01
DAV: 2 -0.350565086495E+03 -0.10549E-01 -0.71769E-02 14656 0.607E-01 0.114E+00
DAV: 3 -0.350557070089E+03 0.80164E-02 -0.27459E-02 13688 0.337E-01 0.271E-01
DAV: 4 -0.350559003181E+03 -0.19331E-02 -0.33478E-03 13292 0.139E-01 0.314E-01
DAV: 5 -0.350558426943E+03 0.57624E-03 -0.21124E-03 13696 0.105E-01 0.141E-01
DAV: 6 -0.350558533751E+03 -0.10681E-03 -0.99365E-04 13072 0.761E-02 0.133E-01
DAV: 7 -0.350558527251E+03 0.64997E-05 -0.71980E-04 12160 0.657E-02 0.127E-01
DAV: 8 -0.350558487606E+03 0.39645E-04 -0.67643E-04 12096 0.498E-02 0.893E-02
DAV: 9 -0.350558471913E+03 0.15693E-04 -0.35082E-04 11040 0.425E-02 0.653E-02
DAV: 10 -0.350558454195E+03 0.17718E-04 -0.12792E-04 9928 0.254E-02 0.206E-02
DAV: 11 -0.350558462119E+03 -0.79244E-05 -0.44986E-05 6848 0.175E-02
68 F= -.35055846E+03 E0= -.35054038E+03 d E =-.362998E-02
curvature: -1.16 expect dE=-0.711E-02 dE for cont linesearch -0.725E-05
trial: gam= 0.82660 g(F)= 0.615E-02 g(S)= 0.000E+00 ort = 0.492E-03 (trialstep = 0.551E+00)
search vector abs. value= 0.334E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350556271321E+03 0.21829E-02 -0.17430E+00 10996 0.292E+00 0.325E-01
DAV: 2 -0.350569287864E+03 -0.13017E-01 -0.85156E-02 14728 0.653E-01 0.137E+00
DAV: 3 -0.350558397954E+03 0.10890E-01 -0.45221E-02 14204 0.414E-01 0.316E-01
DAV: 4 -0.350561706090E+03 -0.33081E-02 -0.87287E-03 14588 0.208E-01 0.508E-01
DAV: 5 -0.350560341297E+03 0.13648E-02 -0.65854E-03 14704 0.181E-01 0.199E-01
DAV: 6 -0.350560507558E+03 -0.16626E-03 -0.11562E-03 13456 0.831E-02 0.111E-01
DAV: 7 -0.350560557587E+03 -0.50029E-04 -0.62952E-04 12856 0.619E-02 0.128E-01
DAV: 8 -0.350560514105E+03 0.43482E-04 -0.66592E-04 13032 0.514E-02 0.924E-02
DAV: 9 -0.350560502427E+03 0.11679E-04 -0.40703E-04 11752 0.438E-02 0.824E-02
DAV: 10 -0.350560469702E+03 0.32725E-04 -0.20995E-04 10064 0.288E-02 0.245E-02
DAV: 11 -0.350560481926E+03 -0.12224E-04 -0.57124E-05 6856 0.170E-02 0.330E-02
DAV: 12 -0.350560476721E+03 0.52051E-05 -0.34978E-05 6136 0.134E-02
69 F= -.35056048E+03 E0= -.35054238E+03 d E =-.201460E-02
trial-energy change: -0.002015 1 .order -0.002037 -0.003616 -0.000458
step: 0.6315(harm= 0.6315) dis= 0.00407 next Energy= -350.560532 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350560436966E+03 0.44960E-04 -0.36825E-02 11012 0.425E-01 0.489E-02
DAV: 2 -0.350560757066E+03 -0.32010E-03 -0.19169E-03 14736 0.970E-02 0.220E-01
DAV: 3 -0.350560456506E+03 0.30056E-03 -0.94808E-04 13264 0.629E-02 0.450E-02
DAV: 4 -0.350560549412E+03 -0.92906E-04 -0.16249E-04 7784 0.304E-02 0.687E-02
DAV: 5 -0.350560525781E+03 0.23631E-04 -0.12868E-04 6464 0.275E-02 0.314E-02
DAV: 6 -0.350560527358E+03 -0.15773E-05 -0.27190E-05 6136 0.138E-02
70 F= -.35056053E+03 E0= -.35054245E+03 d E =-.206524E-02
curvature: -1.61 expect dE=-0.702E-02 dE for cont linesearch -0.132E-05
trial: gam= 0.70422 g(F)= 0.437E-02 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.567E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350559697587E+03 0.82819E-03 -0.12197E+00 10928 0.244E+00 0.280E-01
DAV: 2 -0.350570162135E+03 -0.10465E-01 -0.69658E-02 14376 0.563E-01 0.126E+00
DAV: 3 -0.350560791496E+03 0.93706E-02 -0.38457E-02 13756 0.382E-01 0.243E-01
DAV: 4 -0.350563460122E+03 -0.26686E-02 -0.57749E-03 14004 0.174E-01 0.417E-01
DAV: 5 -0.350562510980E+03 0.94914E-03 -0.41883E-03 14560 0.149E-01 0.148E-01
DAV: 6 -0.350562676778E+03 -0.16580E-03 -0.84103E-04 13136 0.683E-02 0.109E-01
DAV: 7 -0.350562667820E+03 0.89576E-05 -0.39877E-04 11528 0.491E-02 0.883E-02
DAV: 8 -0.350562678817E+03 -0.10997E-04 -0.40479E-04 11648 0.420E-02 0.929E-02
DAV: 9 -0.350562653800E+03 0.25017E-04 -0.34200E-04 10352 0.403E-02 0.728E-02
DAV: 10 -0.350562631055E+03 0.22746E-04 -0.14139E-04 8416 0.263E-02 0.210E-02
DAV: 11 -0.350562639768E+03 -0.87135E-05 -0.33128E-05 6464 0.172E-02
71 F= -.35056264E+03 E0= -.35054451E+03 d E =-.211241E-02
trial-energy change: -0.002112 1 .order -0.002050 -0.002544 -0.001556
step: 1.0866(harm= 1.4617) dis= 0.00640 next Energy= -350.563399 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350561226683E+03 0.14044E-02 -0.10209E+00 10940 0.223E+00 0.258E-01
DAV: 2 -0.350569981126E+03 -0.87544E-02 -0.58200E-02 14376 0.517E-01 0.115E+00
DAV: 3 -0.350562169168E+03 0.78120E-02 -0.31762E-02 13680 0.351E-01 0.225E-01
DAV: 4 -0.350564334712E+03 -0.21655E-02 -0.44139E-03 13768 0.154E-01 0.361E-01
DAV: 5 -0.350563647671E+03 0.68704E-03 -0.33484E-03 14464 0.134E-01 0.148E-01
DAV: 6 -0.350563731888E+03 -0.84218E-04 -0.73653E-04 13128 0.639E-02 0.925E-02
DAV: 7 -0.350563740952E+03 -0.90639E-05 -0.33911E-04 10880 0.441E-02 0.853E-02
DAV: 8 -0.350563734155E+03 0.67970E-05 -0.31587E-04 11080 0.368E-02 0.731E-02
DAV: 9 -0.350563728180E+03 0.59751E-05 -0.24356E-04 9624 0.357E-02 0.680E-02
DAV: 10 -0.350563704982E+03 0.23198E-04 -0.12378E-04 7544 0.245E-02 0.192E-02
DAV: 11 -0.350563712527E+03 -0.75447E-05 -0.26779E-05 6400 0.165E-02
72 F= -.35056371E+03 E0= -.35054557E+03 d E =-.318517E-02
curvature: -2.84 expect dE=-0.722E-02 dE for cont linesearch -0.190E-03
ZBRENT: increasing intervall
opt : 2.1247 next Energy= -350.563336 (dE=-0.281E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350553557751E+03 0.10147E-01 -0.40828E+00 10948 0.446E+00 0.516E-01
DAV: 2 -0.350588726403E+03 -0.35169E-01 -0.23489E-01 14384 0.103E+00 0.231E+00
DAV: 3 -0.350557877084E+03 0.30849E-01 -0.12177E-01 13796 0.693E-01 0.445E-01
DAV: 4 -0.350565384289E+03 -0.75072E-02 -0.14219E-02 13604 0.279E-01 0.614E-01
DAV: 5 -0.350563531643E+03 0.18526E-02 -0.11362E-02 14760 0.244E-01 0.334E-01
DAV: 6 -0.350563538834E+03 -0.71913E-05 -0.36239E-03 14488 0.136E-01 0.192E-01
DAV: 7 -0.350563609735E+03 -0.70901E-04 -0.15492E-03 13384 0.924E-02 0.181E-01
DAV: 8 -0.350563545461E+03 0.64274E-04 -0.12746E-03 13760 0.728E-02 0.137E-01
DAV: 9 -0.350563560521E+03 -0.15060E-04 -0.97273E-04 12088 0.706E-02 0.145E-01
DAV: 10 -0.350563445899E+03 0.11462E-03 -0.53732E-04 12360 0.484E-02 0.400E-02
DAV: 11 -0.350563480472E+03 -0.34573E-04 -0.12739E-04 9472 0.307E-02 0.478E-02
DAV: 12 -0.350563470388E+03 0.10084E-04 -0.78092E-05 6792 0.186E-02 0.218E-02
DAV: 13 -0.350563473964E+03 -0.35754E-05 -0.28669E-05 6448 0.155E-02
73 F= -.35056347E+03 E0= -.35054528E+03 d E =-.294661E-02
curvature: 5.62 expect dE= 0.505E-01 dE for cont linesearch 0.104E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.4768 next Energy= -350.563945 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350560162824E+03 0.33076E-02 -0.15887E+00 10952 0.278E+00 0.325E-01
DAV: 2 -0.350573655385E+03 -0.13493E-01 -0.90141E-02 14408 0.646E-01 0.138E+00
DAV: 3 -0.350561943666E+03 0.11712E-01 -0.52157E-02 13988 0.441E-01 0.300E-01
DAV: 4 -0.350565511846E+03 -0.35682E-02 -0.10938E-02 15004 0.226E-01 0.574E-01
DAV: 5 -0.350563678777E+03 0.18331E-02 -0.70469E-03 14920 0.191E-01 0.148E-01
DAV: 6 -0.350564046270E+03 -0.36749E-03 -0.88201E-04 12536 0.743E-02 0.112E-01
DAV: 7 -0.350564041884E+03 0.43859E-05 -0.49083E-04 12792 0.515E-02 0.954E-02
DAV: 8 -0.350564064133E+03 -0.22249E-04 -0.64161E-04 12264 0.482E-02 0.112E-01
DAV: 9 -0.350564021549E+03 0.42584E-04 -0.52329E-04 11664 0.435E-02 0.805E-02
DAV: 10 -0.350563995169E+03 0.26381E-04 -0.17750E-04 9664 0.280E-02 0.256E-02
DAV: 11 -0.350564006765E+03 -0.11596E-04 -0.51200E-05 7200 0.191E-02 0.331E-02
DAV: 12 -0.350564001343E+03 0.54220E-05 -0.32384E-05 6472 0.137E-02
74 F= -.35056400E+03 E0= -.35054584E+03 d E =-.347398E-02
curvature: -1.26 expect dE=-0.505E-02 dE for cont linesearch -0.537E-05
trial: gam= 0.88973 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.300E-03 (trialstep = 0.744E+00)
search vector abs. value= 0.213E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350560947186E+03 0.30596E-02 -0.20673E+00 10896 0.316E+00 0.358E-01
DAV: 2 -0.350577006815E+03 -0.16060E-01 -0.10560E-01 14232 0.713E-01 0.150E+00
DAV: 3 -0.350563406847E+03 0.13600E-01 -0.50272E-02 13816 0.449E-01 0.318E-01
DAV: 4 -0.350566681857E+03 -0.32750E-02 -0.61381E-03 13292 0.169E-01 0.376E-01
DAV: 5 -0.350565905620E+03 0.77624E-03 -0.41488E-03 13872 0.126E-01 0.185E-01
DAV: 6 -0.350566023369E+03 -0.11775E-03 -0.14921E-03 13544 0.932E-02 0.161E-01
DAV: 7 -0.350565995112E+03 0.28257E-04 -0.11544E-03 12432 0.798E-02 0.140E-01
DAV: 8 -0.350565981412E+03 0.13700E-04 -0.87579E-04 12232 0.567E-02 0.119E-01
DAV: 9 -0.350565959434E+03 0.21978E-04 -0.57908E-04 11920 0.536E-02 0.103E-01
DAV: 10 -0.350565907784E+03 0.51649E-04 -0.26583E-04 10656 0.357E-02 0.290E-02
DAV: 11 -0.350565928548E+03 -0.20764E-04 -0.99633E-05 7832 0.219E-02 0.441E-02
DAV: 12 -0.350565918550E+03 0.99977E-05 -0.53238E-05 6256 0.161E-02
75 F= -.35056592E+03 E0= -.35054763E+03 d E =-.191721E-02
trial-energy change: -0.001917 1 .order -0.001910 -0.003188 -0.000632
step: 0.9284(harm= 0.9284) dis= 0.00493 next Energy= -350.565990 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350565729558E+03 0.19899E-03 -0.12675E-01 10920 0.784E-01 0.904E-02
DAV: 2 -0.350566793272E+03 -0.10637E-02 -0.67115E-03 14288 0.179E-01 0.396E-01
DAV: 3 -0.350565824256E+03 0.96902E-03 -0.33509E-03 13672 0.115E-01 0.772E-02
DAV: 4 -0.350566080244E+03 -0.25599E-03 -0.34525E-04 10864 0.416E-02 0.883E-02
DAV: 5 -0.350566033626E+03 0.46618E-04 -0.19744E-04 8016 0.304E-02 0.351E-02
DAV: 6 -0.350566042344E+03 -0.87181E-05 -0.59788E-05 7172 0.198E-02
76 F= -.35056604E+03 E0= -.35054773E+03 d E =-.204100E-02
curvature: -2.31 expect dE=-0.114E-01 dE for cont linesearch -0.679E-05
trial: gam= 1.16384 g(F)= 0.493E-02 g(S)= 0.000E+00 ort = 0.250E-03 (trialstep = 0.484E+00)
search vector abs. value= 0.343E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350564534153E+03 0.14995E-02 -0.14261E+00 10896 0.262E+00 0.319E-01
DAV: 2 -0.350579525061E+03 -0.14991E-01 -0.89241E-02 14640 0.645E-01 0.154E+00
DAV: 3 -0.350565030585E+03 0.14494E-01 -0.53193E-02 13940 0.487E-01 0.302E-01
DAV: 4 -0.350568980642E+03 -0.39501E-02 -0.10322E-02 14260 0.225E-01 0.485E-01
DAV: 5 -0.350567776731E+03 0.12039E-02 -0.58069E-03 13792 0.167E-01 0.176E-01
DAV: 6 -0.350567941542E+03 -0.16481E-03 -0.11887E-03 13000 0.687E-02 0.115E-01
DAV: 7 -0.350567964580E+03 -0.23038E-04 -0.48258E-04 12808 0.541E-02 0.100E-01
DAV: 8 -0.350567975703E+03 -0.11123E-04 -0.54726E-04 12032 0.432E-02 0.109E-01
DAV: 9 -0.350567935152E+03 0.40551E-04 -0.41849E-04 11584 0.455E-02 0.754E-02
DAV: 10 -0.350567914257E+03 0.20895E-04 -0.17214E-04 9440 0.265E-02 0.272E-02
DAV: 11 -0.350567927726E+03 -0.13469E-04 -0.72056E-05 6800 0.186E-02 0.393E-02
DAV: 12 -0.350567919116E+03 0.86101E-05 -0.37760E-05 6240 0.147E-02
77 F= -.35056792E+03 E0= -.35054956E+03 d E =-.187677E-02
trial-energy change: -0.001877 1 .order -0.001874 -0.002527 -0.001221
step: 0.9367(harm= 0.9367) dis= 0.00681 next Energy= -350.568486 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350565573496E+03 0.23542E-02 -0.12464E+00 10912 0.245E+00 0.297E-01
DAV: 2 -0.350577732998E+03 -0.12160E-01 -0.74545E-02 14488 0.580E-01 0.137E+00
DAV: 3 -0.350566179056E+03 0.11554E-01 -0.41951E-02 14004 0.401E-01 0.227E-01
DAV: 4 -0.350569088044E+03 -0.29090E-02 -0.39909E-03 12956 0.144E-01 0.314E-01
DAV: 5 -0.350568550274E+03 0.53777E-03 -0.27163E-03 13336 0.115E-01 0.140E-01
DAV: 6 -0.350568646357E+03 -0.96083E-04 -0.94261E-04 12648 0.715E-02 0.132E-01
DAV: 7 -0.350568610510E+03 0.35847E-04 -0.57456E-04 11632 0.556E-02 0.913E-02
DAV: 8 -0.350568626297E+03 -0.15787E-04 -0.44193E-04 10976 0.451E-02 0.939E-02
DAV: 9 -0.350568603322E+03 0.22974E-04 -0.35996E-04 10768 0.413E-02 0.752E-02
DAV: 10 -0.350568577760E+03 0.25563E-04 -0.15537E-04 8048 0.268E-02 0.229E-02
DAV: 11 -0.350568591335E+03 -0.13576E-04 -0.61447E-05 6536 0.179E-02 0.361E-02
DAV: 12 -0.350568584353E+03 0.69829E-05 -0.33256E-05 6408 0.137E-02
78 F= -.35056858E+03 E0= -.35055019E+03 d E =-.254201E-02
curvature: -3.08 expect dE=-0.120E-01 dE for cont linesearch -0.716E-05
trial: gam= 0.80394 g(F)= 0.390E-02 g(S)= 0.000E+00 ort = 0.283E-03 (trialstep = 0.575E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350566909901E+03 0.16814E-02 -0.15511E+00 10856 0.273E+00 0.378E-01
DAV: 2 -0.350591159862E+03 -0.24250E-01 -0.12855E-01 14976 0.766E-01 0.206E+00
DAV: 3 -0.350565489543E+03 0.25670E-01 -0.96215E-02 14232 0.667E-01 0.443E-01
DAV: 4 -0.350571090307E+03 -0.56008E-02 -0.14443E-02 12984 0.260E-01 0.427E-01
DAV: 5 -0.350570454365E+03 0.63594E-03 -0.50113E-03 12840 0.160E-01 0.190E-01
DAV: 6 -0.350570468426E+03 -0.14061E-04 -0.14383E-03 13376 0.716E-02 0.119E-01
DAV: 7 -0.350570480967E+03 -0.12541E-04 -0.41474E-04 12512 0.537E-02 0.875E-02
DAV: 8 -0.350570512573E+03 -0.31606E-04 -0.50735E-04 12024 0.457E-02 0.112E-01
DAV: 9 -0.350570461610E+03 0.50963E-04 -0.46155E-04 11720 0.441E-02 0.745E-02
DAV: 10 -0.350570442963E+03 0.18647E-04 -0.17686E-04 9592 0.262E-02 0.275E-02
DAV: 11 -0.350570456559E+03 -0.13597E-04 -0.68783E-05 6936 0.185E-02 0.397E-02
DAV: 12 -0.350570447525E+03 0.90339E-05 -0.33657E-05 6120 0.146E-02
79 F= -.35057045E+03 E0= -.35055222E+03 d E =-.186317E-02
trial-energy change: -0.001863 1 .order -0.001817 -0.002370 -0.001264
step: 1.0284(harm= 1.2321) dis= 0.00751 next Energy= -350.570969 (dE=-0.239E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350568946668E+03 0.15099E-02 -0.96705E-01 10856 0.215E+00 0.298E-01
DAV: 2 -0.350584199216E+03 -0.15253E-01 -0.79262E-02 15000 0.605E-01 0.164E+00
DAV: 3 -0.350567864920E+03 0.16334E-01 -0.59983E-02 14200 0.531E-01 0.354E-01
DAV: 4 -0.350571549705E+03 -0.36848E-02 -0.90182E-03 12972 0.206E-01 0.336E-01
DAV: 5 -0.350571161032E+03 0.38867E-03 -0.31127E-03 12912 0.127E-01 0.148E-01
DAV: 6 -0.350571170394E+03 -0.93621E-05 -0.86803E-04 13112 0.561E-02 0.940E-02
DAV: 7 -0.350571176695E+03 -0.63018E-05 -0.25435E-04 11448 0.423E-02 0.683E-02
DAV: 8 -0.350571197821E+03 -0.21125E-04 -0.31670E-04 11584 0.366E-02 0.882E-02
DAV: 9 -0.350571165216E+03 0.32605E-04 -0.27979E-04 9672 0.356E-02 0.578E-02
DAV: 10 -0.350571154094E+03 0.11122E-04 -0.10610E-04 7680 0.212E-02 0.211E-02
DAV: 11 -0.350571162841E+03 -0.87471E-05 -0.44759E-05 6272 0.151E-02
80 F= -.35057116E+03 E0= -.35055306E+03 d E =-.257849E-02
curvature: -3.59 expect dE=-0.955E-02 dE for cont linesearch -0.964E-04
ZBRENT: increasing intervall
opt : 1.9358 next Energy= -350.570700 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350561907841E+03 0.92463E-02 -0.38669E+00 10856 0.431E+00 0.596E-01
DAV: 2 -0.350622020686E+03 -0.60113E-01 -0.32883E-01 15064 0.121E+00 0.320E+00
DAV: 3 -0.350559638701E+03 0.62382E-01 -0.24338E-01 14492 0.106E+00 0.705E-01
DAV: 4 -0.350572232842E+03 -0.12594E-01 -0.37241E-02 13048 0.410E-01 0.654E-01
DAV: 5 -0.350570832339E+03 0.14005E-02 -0.12521E-02 12784 0.251E-01 0.314E-01
DAV: 6 -0.350570774526E+03 0.57813E-04 -0.39415E-03 13408 0.115E-01 0.186E-01
DAV: 7 -0.350570837366E+03 -0.62840E-04 -0.11342E-03 13832 0.842E-02 0.148E-01
DAV: 8 -0.350570866584E+03 -0.29218E-04 -0.12002E-03 12752 0.707E-02 0.162E-01
DAV: 9 -0.350570793146E+03 0.73437E-04 -0.11448E-03 12872 0.670E-02 0.129E-01
DAV: 10 -0.350570719903E+03 0.73243E-04 -0.52656E-04 12080 0.418E-02 0.436E-02
DAV: 11 -0.350570756859E+03 -0.36956E-04 -0.17307E-04 9928 0.284E-02 0.631E-02
DAV: 12 -0.350570733623E+03 0.23237E-04 -0.78119E-05 6520 0.214E-02 0.164E-02
DAV: 13 -0.350570742837E+03 -0.92148E-05 -0.31365E-05 6680 0.133E-02
81 F= -.35057074E+03 E0= -.35055288E+03 d E =-.215848E-02
curvature: 17.22 expect dE= 0.170E+00 dE for cont linesearch 0.266E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.2956 next Energy= -350.571276 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350566940977E+03 0.37926E-02 -0.19240E+00 10880 0.304E+00 0.422E-01
DAV: 2 -0.350597065787E+03 -0.30125E-01 -0.14209E-01 14904 0.840E-01 0.231E+00
DAV: 3 -0.350565181713E+03 0.31884E-01 -0.91486E-02 14320 0.748E-01 0.510E-01
DAV: 4 -0.350572134119E+03 -0.69524E-02 -0.17789E-02 13308 0.293E-01 0.488E-01
DAV: 5 -0.350571361422E+03 0.77270E-03 -0.69587E-03 13032 0.185E-01 0.234E-01
DAV: 6 -0.350571314520E+03 0.46902E-04 -0.18382E-03 13208 0.873E-02 0.125E-01
DAV: 7 -0.350571338039E+03 -0.23519E-04 -0.46426E-04 13128 0.615E-02 0.904E-02
DAV: 8 -0.350571405123E+03 -0.67084E-04 -0.74179E-04 12456 0.570E-02 0.141E-01
DAV: 9 -0.350571291265E+03 0.11386E-03 -0.47796E-04 11920 0.500E-02 0.572E-02
DAV: 10 -0.350571301810E+03 -0.10545E-04 -0.15396E-04 10240 0.257E-02 0.354E-02
DAV: 11 -0.350571307812E+03 -0.60023E-05 -0.74144E-05 6944 0.195E-02
82 F= -.35057131E+03 E0= -.35055324E+03 d E =-.272346E-02
curvature: -0.73 expect dE=-0.288E-02 dE for cont linesearch -0.149E-05
trial: gam= 1.04598 g(F)= 0.394E-02 g(S)= 0.000E+00 ort = 0.233E-03 (trialstep = 0.570E+00)
search vector abs. value= 0.335E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350568745571E+03 0.25562E-02 -0.18569E+00 10852 0.298E+00 0.447E-01
DAV: 2 -0.350605122275E+03 -0.36377E-01 -0.17148E-01 15496 0.904E-01 0.258E+00
DAV: 3 -0.350565188322E+03 0.39934E-01 -0.15569E-01 14904 0.836E-01 0.575E-01
DAV: 4 -0.350573261107E+03 -0.80728E-02 -0.19613E-02 12864 0.300E-01 0.419E-01
DAV: 5 -0.350572895755E+03 0.36535E-03 -0.49234E-03 12544 0.169E-01 0.195E-01
DAV: 6 -0.350572878467E+03 0.17288E-04 -0.16001E-03 13536 0.761E-02 0.140E-01
DAV: 7 -0.350572861582E+03 0.16885E-04 -0.50472E-04 13064 0.580E-02 0.957E-02
DAV: 8 -0.350572896187E+03 -0.34605E-04 -0.48594E-04 12000 0.488E-02 0.115E-01
DAV: 9 -0.350572836215E+03 0.59973E-04 -0.42151E-04 12152 0.454E-02 0.745E-02
DAV: 10 -0.350572819802E+03 0.16413E-04 -0.18044E-04 10072 0.281E-02 0.287E-02
DAV: 11 -0.350572830848E+03 -0.11046E-04 -0.61776E-05 6760 0.176E-02 0.337E-02
DAV: 12 -0.350572825100E+03 0.57479E-05 -0.31400E-05 6000 0.134E-02
83 F= -.35057283E+03 E0= -.35055476E+03 d E =-.151729E-02
trial-energy change: -0.001517 1 .order -0.001512 -0.002385 -0.000640
step: 0.7794(harm= 0.7794) dis= 0.00700 next Energy= -350.572938 (dE=-0.163E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350572431854E+03 0.39899E-03 -0.25028E-01 10876 0.109E+00 0.163E-01
DAV: 2 -0.350577421198E+03 -0.49893E-02 -0.22975E-02 15424 0.331E-01 0.974E-01
DAV: 3 -0.350571758191E+03 0.56630E-02 -0.19128E-02 14484 0.310E-01 0.213E-01
DAV: 4 -0.350573043784E+03 -0.12856E-02 -0.25484E-03 12620 0.109E-01 0.153E-01
DAV: 5 -0.350573001711E+03 0.42073E-04 -0.69500E-04 12816 0.625E-02 0.790E-02
DAV: 6 -0.350572991354E+03 0.10357E-04 -0.20399E-04 8760 0.294E-02 0.500E-02
DAV: 7 -0.350572992518E+03 -0.11643E-05 -0.60483E-05 7368 0.225E-02
84 F= -.35057299E+03 E0= -.35055501E+03 d E =-.168471E-02
curvature: -3.12 expect dE=-0.118E-01 dE for cont linesearch -0.906E-05
trial: gam= 0.86937 g(F)= 0.380E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.612E+00)
search vector abs. value= 0.296E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350570805274E+03 0.21861E-02 -0.18387E+00 10884 0.296E+00 0.457E-01
DAV: 2 -0.350609218222E+03 -0.38413E-01 -0.16679E-01 15480 0.896E-01 0.268E+00
DAV: 3 -0.350566433030E+03 0.42785E-01 -0.17093E-01 14900 0.828E-01 0.567E-01
DAV: 4 -0.350575125196E+03 -0.86922E-02 -0.18917E-02 12436 0.294E-01 0.402E-01
DAV: 5 -0.350574863938E+03 0.26126E-03 -0.48064E-03 12536 0.168E-01 0.207E-01
DAV: 6 -0.350574794488E+03 0.69450E-04 -0.16738E-03 13400 0.768E-02 0.134E-01
DAV: 7 -0.350574839988E+03 -0.45500E-04 -0.68686E-04 13664 0.611E-02 0.132E-01
DAV: 8 -0.350574799517E+03 0.40471E-04 -0.59469E-04 12312 0.515E-02 0.101E-01
DAV: 9 -0.350574784578E+03 0.14939E-04 -0.44033E-04 11808 0.467E-02 0.875E-02
DAV: 10 -0.350574752218E+03 0.32360E-04 -0.23214E-04 10392 0.308E-02 0.352E-02
DAV: 11 -0.350574765328E+03 -0.13110E-04 -0.92533E-05 7576 0.204E-02 0.398E-02
DAV: 12 -0.350574757399E+03 0.79291E-05 -0.32751E-05 6440 0.145E-02
85 F= -.35057476E+03 E0= -.35055651E+03 d E =-.176488E-02
trial-energy change: -0.001765 1 .order -0.001741 -0.002489 -0.000992
step: 1.0178(harm= 1.0178) dis= 0.00929 next Energy= -350.575062 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350573393441E+03 0.13719E-02 -0.80963E-01 10868 0.196E+00 0.303E-01
DAV: 2 -0.350590268531E+03 -0.16875E-01 -0.74068E-02 15448 0.594E-01 0.180E+00
DAV: 3 -0.350571175575E+03 0.19093E-01 -0.72224E-02 14660 0.553E-01 0.373E-01
DAV: 4 -0.350575385751E+03 -0.42102E-02 -0.85266E-03 12536 0.197E-01 0.283E-01
DAV: 5 -0.350575199675E+03 0.18608E-03 -0.22930E-03 13048 0.114E-01 0.133E-01
DAV: 6 -0.350575189560E+03 0.10115E-04 -0.70087E-04 12928 0.513E-02 0.912E-02
DAV: 7 -0.350575188197E+03 0.13633E-05 -0.19295E-04 10112 0.392E-02 0.632E-02
DAV: 8 -0.350575206363E+03 -0.18166E-04 -0.22617E-04 10840 0.340E-02 0.795E-02
DAV: 9 -0.350575172214E+03 0.34149E-04 -0.16965E-04 8928 0.308E-02 0.406E-02
DAV: 10 -0.350575173208E+03 -0.99425E-06 -0.68031E-05 7392 0.192E-02
86 F= -.35057517E+03 E0= -.35055683E+03 d E =-.218069E-02
curvature: -3.71 expect dE=-0.141E-01 dE for cont linesearch -0.111E-04
trial: gam= 0.98876 g(F)= 0.381E-02 g(S)= 0.000E+00 ort = 0.298E-03 (trialstep = 0.616E+00)
search vector abs. value= 0.334E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350572607119E+03 0.25651E-02 -0.20720E+00 10952 0.315E+00 0.468E-01
DAV: 2 -0.350611354625E+03 -0.38748E-01 -0.17231E-01 15440 0.921E-01 0.267E+00
DAV: 3 -0.350568920183E+03 0.42434E-01 -0.17127E-01 14648 0.831E-01 0.574E-01
DAV: 4 -0.350577736601E+03 -0.88164E-02 -0.21580E-02 12652 0.309E-01 0.460E-01
DAV: 5 -0.350577156931E+03 0.57967E-03 -0.62967E-03 12800 0.186E-01 0.210E-01
DAV: 6 -0.350577142417E+03 0.14514E-04 -0.19171E-03 13248 0.821E-02 0.139E-01
DAV: 7 -0.350577158854E+03 -0.16437E-04 -0.77294E-04 13064 0.623E-02 0.123E-01
DAV: 8 -0.350577155224E+03 0.36299E-05 -0.65880E-04 12632 0.523E-02 0.118E-01
DAV: 9 -0.350577110240E+03 0.44984E-04 -0.39071E-04 11616 0.474E-02 0.812E-02
DAV: 10 -0.350577088883E+03 0.21357E-04 -0.20230E-04 10456 0.315E-02 0.349E-02
DAV: 11 -0.350577099886E+03 -0.11003E-04 -0.10221E-04 7568 0.201E-02 0.401E-02
DAV: 12 -0.350577092475E+03 0.74105E-05 -0.43561E-05 6544 0.147E-02
87 F= -.35057709E+03 E0= -.35055875E+03 d E =-.191927E-02
trial-energy change: -0.001919 1 .order -0.001827 -0.002526 -0.001128
step: 0.9269(harm= 1.1127) dis= 0.00959 next Energy= -350.577390 (dE=-0.222E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350576351620E+03 0.74827E-03 -0.53031E-01 10964 0.159E+00 0.238E-01
DAV: 2 -0.350586536467E+03 -0.10185E-01 -0.44474E-02 15472 0.468E-01 0.140E+00
DAV: 3 -0.350575036954E+03 0.11500E-01 -0.41718E-02 14364 0.425E-01 0.290E-01
DAV: 4 -0.350577681816E+03 -0.26449E-02 -0.54770E-03 12592 0.157E-01 0.238E-01
DAV: 5 -0.350577527604E+03 0.15421E-03 -0.16968E-03 13344 0.958E-02 0.114E-01
DAV: 6 -0.350577513680E+03 0.13923E-04 -0.48236E-04 12224 0.440E-02 0.710E-02
DAV: 7 -0.350577522035E+03 -0.83547E-05 -0.17940E-04 9072 0.327E-02 0.605E-02
DAV: 8 -0.350577517976E+03 0.40591E-05 -0.13767E-04 9776 0.269E-02 0.507E-02
DAV: 9 -0.350577514940E+03 0.30357E-05 -0.10714E-04 7848 0.260E-02 0.484E-02
DAV: 10 -0.350577503095E+03 0.11845E-04 -0.57165E-05 6424 0.176E-02 0.127E-02
DAV: 11 -0.350577507555E+03 -0.44606E-05 -0.16121E-05 6464 0.109E-02
88 F= -.35057751E+03 E0= -.35055917E+03 d E =-.233435E-02
curvature: -3.89 expect dE=-0.115E-01 dE for cont linesearch -0.534E-04
ZBRENT: increasing intervall
opt : 1.5495 next Energy= -350.577209 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350572568402E+03 0.49347E-02 -0.21200E+00 10952 0.319E+00 0.476E-01
DAV: 2 -0.350612819130E+03 -0.40251E-01 -0.17585E-01 15464 0.935E-01 0.274E+00
DAV: 3 -0.350568510190E+03 0.44309E-01 -0.18267E-01 14648 0.842E-01 0.585E-01
DAV: 4 -0.350577808862E+03 -0.92987E-02 -0.22476E-02 12636 0.313E-01 0.464E-01
DAV: 5 -0.350577228656E+03 0.58021E-03 -0.64464E-03 12760 0.189E-01 0.212E-01
DAV: 6 -0.350577207875E+03 0.20781E-04 -0.19329E-03 13080 0.845E-02 0.143E-01
DAV: 7 -0.350577227918E+03 -0.20043E-04 -0.82114E-04 13312 0.637E-02 0.127E-01
DAV: 8 -0.350577207718E+03 0.20201E-04 -0.63104E-04 12328 0.511E-02 0.109E-01
DAV: 9 -0.350577187728E+03 0.19990E-04 -0.48337E-04 11624 0.485E-02 0.955E-02
DAV: 10 -0.350577147856E+03 0.39872E-04 -0.27751E-04 10808 0.329E-02 0.376E-02
DAV: 11 -0.350577161225E+03 -0.13369E-04 -0.99898E-05 7808 0.207E-02 0.397E-02
DAV: 12 -0.350577154037E+03 0.71879E-05 -0.34831E-05 6456 0.152E-02
89 F= -.35057715E+03 E0= -.35055883E+03 d E =-.198083E-02
curvature: 21.76 expect dE= 0.207E+00 dE for cont linesearch 0.251E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.0865 next Energy= -350.577562 (dE=-0.239E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350575067099E+03 0.20941E-02 -0.11722E+00 10928 0.237E+00 0.358E-01
DAV: 2 -0.350597693154E+03 -0.22626E-01 -0.92218E-02 15416 0.691E-01 0.204E+00
DAV: 3 -0.350572690462E+03 0.25003E-01 -0.51520E-02 14704 0.629E-01 0.419E-01
DAV: 4 -0.350578039330E+03 -0.53489E-02 -0.11722E-02 12824 0.231E-01 0.369E-01
DAV: 5 -0.350577660462E+03 0.37887E-03 -0.42739E-03 13152 0.149E-01 0.195E-01
DAV: 6 -0.350577584880E+03 0.75581E-04 -0.11545E-03 12768 0.704E-02 0.104E-01
DAV: 7 -0.350577611934E+03 -0.27054E-04 -0.37608E-04 11416 0.493E-02 0.850E-02
DAV: 8 -0.350577607450E+03 0.44841E-05 -0.33285E-04 11848 0.399E-02 0.786E-02
DAV: 9 -0.350577605568E+03 0.18815E-05 -0.36668E-04 10360 0.393E-02 0.891E-02
DAV: 10 -0.350577565501E+03 0.40067E-04 -0.19867E-04 9096 0.254E-02 0.215E-02
DAV: 11 -0.350577578166E+03 -0.12665E-04 -0.51052E-05 6824 0.163E-02 0.303E-02
DAV: 12 -0.350577573468E+03 0.46988E-05 -0.27898E-05 6208 0.124E-02
90 F= -.35057757E+03 E0= -.35055925E+03 d E =-.240026E-02
curvature: -0.47 expect dE=-0.191E-02 dE for cont linesearch -0.185E-06
trial: gam= 1.19095 g(F)= 0.409E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.517E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350575329929E+03 0.22482E-02 -0.16905E+00 10992 0.285E+00 0.424E-01
DAV: 2 -0.350608148830E+03 -0.32819E-01 -0.14518E-01 15560 0.844E-01 0.248E+00
DAV: 3 -0.350571863227E+03 0.36286E-01 -0.14329E-01 14720 0.781E-01 0.537E-01
DAV: 4 -0.350579374683E+03 -0.75115E-02 -0.17820E-02 12460 0.278E-01 0.397E-01
DAV: 5 -0.350579095803E+03 0.27888E-03 -0.50120E-03 12520 0.169E-01 0.206E-01
DAV: 6 -0.350578999295E+03 0.96507E-04 -0.15763E-03 13120 0.743E-02 0.115E-01
DAV: 7 -0.350579051340E+03 -0.52045E-04 -0.62783E-04 12280 0.581E-02 0.116E-01
DAV: 8 -0.350579023922E+03 0.27417E-04 -0.58632E-04 12240 0.481E-02 0.980E-02
DAV: 9 -0.350579001052E+03 0.22870E-04 -0.30203E-04 11312 0.401E-02 0.748E-02
DAV: 10 -0.350578979208E+03 0.21845E-04 -0.14743E-04 9664 0.279E-02 0.279E-02
DAV: 11 -0.350578988446E+03 -0.92380E-05 -0.64560E-05 6776 0.178E-02
91 F= -.35057899E+03 E0= -.35056078E+03 d E =-.141498E-02
trial-energy change: -0.001415 1 .order -0.001407 -0.001938 -0.000876
step: 0.8360(harm= 0.8360) dis= 0.01137 next Energy= -350.579342 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350576943783E+03 0.20354E-02 -0.11504E+00 10992 0.235E+00 0.348E-01
DAV: 2 -0.350599255029E+03 -0.22311E-01 -0.96200E-02 15544 0.695E-01 0.205E+00
DAV: 3 -0.350574419007E+03 0.24836E-01 -0.94451E-02 14664 0.645E-01 0.442E-01
DAV: 4 -0.350579722495E+03 -0.53035E-02 -0.12008E-02 12428 0.229E-01 0.329E-01
DAV: 5 -0.350579529517E+03 0.19298E-03 -0.34490E-03 12712 0.139E-01 0.172E-01
DAV: 6 -0.350579461555E+03 0.67963E-04 -0.10940E-03 13056 0.616E-02 0.959E-02
DAV: 7 -0.350579502926E+03 -0.41372E-04 -0.44082E-04 11112 0.485E-02 0.992E-02
DAV: 8 -0.350579480429E+03 0.22497E-04 -0.40181E-04 11584 0.401E-02 0.799E-02
DAV: 9 -0.350579470590E+03 0.98384E-05 -0.21306E-04 10304 0.341E-02 0.658E-02
DAV: 10 -0.350579452997E+03 0.17593E-04 -0.11990E-04 8560 0.240E-02 0.260E-02
DAV: 11 -0.350579459621E+03 -0.66236E-05 -0.52852E-05 6408 0.158E-02
92 F= -.35057946E+03 E0= -.35056135E+03 d E =-.188615E-02
curvature: -5.11 expect dE=-0.169E-01 dE for cont linesearch -0.240E-04
trial: gam= 0.57203 g(F)= 0.330E-02 g(S)= 0.000E+00 ort = 0.492E-03 (trialstep = 0.534E+00)
search vector abs. value= 0.208E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.350578900297E+03 0.55270E-03 -0.89954E-01 10804 0.208E+00 0.292E-01
DAV: 2 -0.350593956045E+03 -0.15056E-01 -0.68805E-02 14840 0.589E-01 0.166E+00
DAV: 3 -0.350577663376E+03 0.16293E-01 -0.56553E-02 14656 0.522E-01 0.340E-01
DAV: 4 -0.350581353645E+03 -0.36903E-02 -0.85694E-03 12904 0.196E-01 0.325E-01
DAV: 5 -0.350581035533E+03 0.31811E-03 -0.32732E-03 12968 0.129E-01 0.165E-01
DAV: 6 -0.350580984826E+03 0.50708E-04 -0.87503E-04 12720 0.544E-02 0.781E-02
DAV: 7 -0.350581045459E+03 -0.60633E-04 -0.39599E-04 11272 0.473E-02 0.976E-02
DAV: 8 -0.350581013867E+03 0.31592E-04 -0.46781E-04 11352 0.358E-02 0.717E-02
DAV: 9 -0.350581006921E+03 0.69460E-05 -0.20988E-04 9336 0.316E-02 0.559E-02
DAV: 10 -0.350580995995E+03 0.10927E-04 -0.11694E-04 7664 0.208E-02 0.246E-02
DAV: 11 -0.350581000433E+03 -0.44388E-05 -0.39153E-05 6504 0.152E-02
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task27487"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
child process exited abnormally
*****************************