Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiO C H
POSCAR found : 4 types and 424 ions
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 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.647047487000E+04 0.64705E+04 -0.51771E+05 1704 0.107E+03
DAV: 2 -0.190056042609E+04 -0.83710E+04 -0.81111E+04 2070 0.271E+02
DAV: 3 -0.269468287433E+04 -0.79412E+03 -0.78957E+03 2058 0.890E+01
DAV: 4 -0.271220184255E+04 -0.17519E+02 -0.17468E+02 2058 0.142E+01
DAV: 5 -0.271269819846E+04 -0.49636E+00 -0.49584E+00 2112 0.219E+00 0.114E+02
DAV: 6 -0.244589163780E+04 0.26681E+03 -0.93301E+02 1878 0.299E+01 0.552E+01
DAV: 7 -0.243301999319E+04 0.12872E+02 -0.53863E+01 2175 0.748E+00 0.247E+01
DAV: 8 -0.242941662410E+04 0.36034E+01 -0.90630E+00 2076 0.389E+00 0.970E+00
DAV: 9 -0.242892689211E+04 0.48973E+00 -0.19070E+00 2058 0.178E+00 0.188E+00
DAV: 10 -0.242901484540E+04 -0.87953E-01 -0.31378E-01 2031 0.747E-01 0.121E+00
DAV: 11 -0.242903292423E+04 -0.18079E-01 -0.66628E-02 2130 0.402E-01 0.652E-01
DAV: 12 -0.242904458010E+04 -0.11656E-01 -0.26169E-02 1977 0.299E-01 0.245E-01
DAV: 13 -0.242904403958E+04 0.54052E-03 -0.10901E-02 2211 0.216E-01 0.147E-01
DAV: 14 -0.242904364323E+04 0.39635E-03 -0.72284E-03 2067 0.126E-01 0.122E-01
DAV: 15 -0.242904305893E+04 0.58430E-03 -0.95899E-04 2094 0.567E-02 0.630E-02
DAV: 16 -0.242904250616E+04 0.55278E-03 -0.10521E-03 2202 0.762E-02 0.646E-02
DAV: 17 -0.242904244632E+04 0.59834E-04 -0.71719E-04 2049 0.323E-02 0.374E-02
DAV: 18 -0.242904241070E+04 0.35626E-04 -0.18233E-04 2058 0.238E-02 0.206E-02
DAV: 19 -0.242904240993E+04 0.77079E-06 -0.12364E-04 2220 0.192E-02 0.182E-02
DAV: 20 -0.242904240630E+04 0.36225E-05 -0.26532E-05 1644 0.101E-02
1 F= -.24290424E+04 E0= -.24290508E+04 d E =-.242904E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.282E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.282E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889097417E+04 0.15144E+00 -0.29920E+01 1716 0.670E+00 0.231E+00
DAV: 2 -0.242896029752E+04 -0.69323E-01 -0.11165E+00 2067 0.121E+00 0.104E+00
DAV: 3 -0.242893724118E+04 0.23056E-01 -0.60167E-02 2094 0.388E-01 0.600E-01
DAV: 4 -0.242892791820E+04 0.93230E-02 -0.36271E-02 2058 0.324E-01 0.282E-01
DAV: 5 -0.242892454474E+04 0.33735E-02 -0.18255E-02 2058 0.200E-01 0.240E-01
DAV: 6 -0.242892189862E+04 0.26461E-02 -0.50131E-03 2049 0.113E-01 0.265E-01
DAV: 7 -0.242892413296E+04 -0.22343E-02 -0.11283E-03 2058 0.611E-02 0.249E-01
DAV: 8 -0.242892589574E+04 -0.17628E-02 -0.17976E-03 2562 0.903E-02 0.217E-01
DAV: 9 -0.242892885659E+04 -0.29608E-02 -0.31957E-03 2562 0.169E-01 0.186E-01
DAV: 10 -0.242893463758E+04 -0.57810E-02 -0.53005E-03 2418 0.236E-01 0.257E-01
DAV: 11 -0.242893199097E+04 0.26466E-02 -0.68846E-03 2031 0.125E-01 0.261E-01
DAV: 12 -0.242893143595E+04 0.55502E-03 -0.79417E-04 2067 0.323E-02 0.241E-01
DAV: 13 -0.242893049168E+04 0.94427E-03 -0.22707E-04 2607 0.417E-02 0.218E-01
DAV: 14 -0.242892478009E+04 0.57116E-02 -0.31738E-03 3120 0.255E-01 0.206E-01
DAV: 15 -0.242891070489E+04 0.14075E-01 -0.15526E-02 2544 0.322E-01 0.489E-01
DAV: 16 -0.242891366628E+04 -0.29614E-02 -0.13444E-02 1914 0.109E-01 0.462E-01
DAV: 17 -0.242891359390E+04 0.72378E-04 -0.23536E-04 2094 0.157E-02 0.457E-01
DAV: 18 -0.242891481573E+04 -0.12218E-02 -0.16252E-04 2409 0.248E-02 0.430E-01
DAV: 19 -0.242891588146E+04 -0.10657E-02 -0.87984E-05 1905 0.163E-02 0.420E-01
DAV: 20 -0.242891320230E+04 0.26792E-02 -0.34337E-04 2211 0.378E-02 0.460E-01
DAV: 21 -0.242891311337E+04 0.88929E-04 -0.11678E-04 1914 0.107E-02 0.466E-01
DAV: 22 -0.242890907274E+04 0.40406E-02 -0.13939E-03 3048 0.732E-02 0.539E-01
DAV: 23 -0.242890894512E+04 0.12762E-03 -0.96483E-04 1977 0.333E-02 0.567E-01
DAV: 24 -0.242890864858E+04 0.29655E-03 -0.60229E-05 2040 0.874E-03 0.565E-01
DAV: 25 -0.242890875016E+04 -0.10159E-03 -0.44820E-06 1095 0.225E-03 0.566E-01
DAV: 26 -0.242891034851E+04 -0.15983E-02 -0.28154E-04 1968 0.259E-02 0.551E-01
DAV: 27 -0.242890928815E+04 0.10604E-02 -0.32342E-04 2103 0.294E-02 0.531E-01
DAV: 28 -0.242891277815E+04 -0.34900E-02 -0.21853E-03 2922 0.991E-02 0.440E-01
DAV: 29 -0.242891069036E+04 0.20878E-02 -0.25702E-03 2067 0.707E-02 0.445E-01
DAV: 30 -0.242891207953E+04 -0.13892E-02 -0.95946E-04 2148 0.538E-02 0.432E-01
DAV: 31 -0.242891213837E+04 -0.58844E-04 -0.33723E-04 1923 0.196E-02 0.440E-01
DAV: 32 -0.242891207314E+04 0.65229E-04 -0.40735E-06 1284 0.243E-03 0.440E-01
DAV: 33 -0.242891476239E+04 -0.26892E-02 -0.94085E-04 2733 0.532E-02 0.399E-01
DAV: 34 -0.242891450953E+04 0.25286E-03 -0.86978E-04 2058 0.378E-02 0.393E-01
DAV: 35 -0.242891441078E+04 0.98743E-04 -0.42368E-04 2094 0.344E-02 0.405E-01
DAV: 36 -0.242891448901E+04 -0.78224E-04 -0.20344E-04 2031 0.169E-02 0.412E-01
DAV: 37 -0.242891484364E+04 -0.35464E-03 -0.12300E-05 1356 0.723E-03 0.410E-01
DAV: 38 -0.242891442323E+04 0.42042E-03 -0.11034E-05 1419 0.104E-02 0.412E-01
DAV: 39 -0.242891326860E+04 0.11546E-02 -0.52114E-04 2256 0.387E-02 0.412E-01
DAV: 40 -0.242891598880E+04 -0.27202E-02 -0.52743E-04 2373 0.489E-02 0.386E-01
DAV: 41 -0.242891609549E+04 -0.10669E-03 -0.15668E-04 1941 0.104E-02 0.394E-01
DAV: 42 -0.242891602875E+04 0.66747E-04 -0.18572E-05 1608 0.108E-02 0.391E-01
DAV: 43 -0.242891806666E+04 -0.20379E-02 -0.61529E-04 2463 0.485E-02 0.347E-01
DAV: 44 -0.242891907431E+04 -0.10077E-02 -0.45266E-04 2103 0.302E-02 0.331E-01
DAV: 45 -0.242891942824E+04 -0.35393E-03 -0.69942E-05 1995 0.176E-02 0.324E-01
DAV: 46 -0.242891789351E+04 0.15347E-02 -0.10382E-04 2058 0.335E-02 0.354E-01
DAV: 47 -0.242891569851E+04 0.21950E-02 -0.71640E-04 2499 0.538E-02 0.396E-01
DAV: 48 -0.242891564309E+04 0.55415E-04 -0.39395E-04 1932 0.196E-02 0.393E-01
DAV: 49 -0.242891675738E+04 -0.11143E-02 -0.12207E-04 2310 0.307E-02 0.377E-01
DAV: 50 -0.242891614749E+04 0.60989E-03 -0.24095E-04 2022 0.182E-02 0.390E-01
DAV: 51 -0.242891807616E+04 -0.19287E-02 -0.43671E-04 2787 0.572E-02 0.384E-01
DAV: 52 -0.242892452625E+04 -0.64501E-02 -0.35652E-03 2850 0.173E-01 0.380E-01
DAV: 53 -0.242892541489E+04 -0.88863E-03 -0.64985E-03 1941 0.810E-02 0.490E-01
DAV: 54 -0.242892549368E+04 -0.78795E-04 -0.31419E-04 2049 0.185E-02 0.480E-01
DAV: 55 -0.242892568138E+04 -0.18770E-03 -0.29805E-05 1734 0.915E-03 0.491E-01
DAV: 56 -0.242892577958E+04 -0.98195E-04 -0.53857E-06 1311 0.566E-03 0.486E-01
DAV: 57 -0.242892607585E+04 -0.29627E-03 -0.99494E-04 2040 0.499E-02 0.411E-01
DAV: 58 -0.242892664750E+04 -0.57165E-03 -0.39897E-04 2184 0.370E-02 0.392E-01
DAV: 59 -0.242892711288E+04 -0.46538E-03 -0.24662E-04 2067 0.227E-02 0.410E-01
DAV: 60 -0.242892745909E+04 -0.34621E-03 -0.13010E-04 2004 0.164E-02 0.432E-01
DAV: 61 -0.242892754391E+04 -0.84814E-04 -0.18098E-05 1419 0.592E-03 0.431E-01
DAV: 62 -0.242893368325E+04 -0.61393E-02 -0.12454E-02 2139 0.179E-01 0.706E-01
DAV: 63 -0.242893397329E+04 -0.29004E-03 -0.30660E-03 1887 0.596E-02 0.727E-01
DAV: 64 -0.242893445239E+04 -0.47911E-03 -0.50351E-05 2067 0.140E-02 0.741E-01
DAV: 65 -0.242893656361E+04 -0.21112E-02 -0.55615E-04 2076 0.385E-02 0.799E-01
DAV: 66 -0.242893741925E+04 -0.85564E-03 -0.36851E-04 1959 0.226E-02 0.849E-01
DAV: 67 -0.242893559239E+04 0.18269E-02 -0.23016E-03 2769 0.175E-01 0.750E-01
DAV: 68 -0.242893592538E+04 -0.33298E-03 -0.58974E-03 2076 0.125E-01 0.670E-01
DAV: 69 -0.242893727277E+04 -0.13474E-02 -0.18733E-03 2184 0.691E-02 0.687E-01
DAV: 70 -0.242893847310E+04 -0.12003E-02 -0.97369E-04 2031 0.444E-02 0.727E-01
DAV: 71 -0.242893875491E+04 -0.28181E-03 -0.18894E-04 2040 0.245E-02 0.720E-01
DAV: 72 -0.242893963227E+04 -0.87736E-03 -0.99541E-04 2418 0.774E-02 0.787E-01
DAV: 73 -0.242893969661E+04 -0.64346E-04 -0.79004E-04 1986 0.265E-02 0.799E-01
DAV: 74 -0.242894019260E+04 -0.49598E-03 -0.23018E-05 1761 0.100E-02 0.809E-01
DAV: 75 -0.242893769725E+04 0.24953E-02 -0.31230E-04 2562 0.449E-02 0.741E-01
DAV: 76 -0.242893404368E+04 0.36536E-02 -0.13446E-03 2625 0.901E-02 0.646E-01
DAV: 77 -0.242893249320E+04 0.15505E-02 -0.66674E-04 2085 0.883E-02 0.640E-01
DAV: 78 -0.242892959065E+04 0.29025E-02 -0.17433E-03 2130 0.107E-01 0.593E-01
DAV: 79 -0.242892878666E+04 0.80399E-03 -0.18931E-03 2040 0.644E-02 0.555E-01
DAV: 80 -0.242892921613E+04 -0.42947E-03 -0.20726E-04 1959 0.163E-02 0.564E-01
DAV: 81 -0.242892952460E+04 -0.30847E-03 -0.16841E-04 2067 0.229E-02 0.612E-01
DAV: 82 -0.242892138895E+04 0.81356E-02 -0.18449E-02 2292 0.237E-01 0.278E-01
DAV: 83 -0.242892167895E+04 -0.29000E-03 -0.59867E-03 1914 0.803E-02 0.265E-01
DAV: 84 -0.242892157916E+04 0.99795E-04 -0.68192E-05 2067 0.883E-03 0.266E-01
DAV: 85 -0.242892155763E+04 0.21530E-04 -0.25510E-06 1140 0.194E-03 0.266E-01
DAV: 86 -0.242892168471E+04 -0.12709E-03 -0.67144E-05 1923 0.985E-03 0.251E-01
DAV: 87 -0.242892271604E+04 -0.10313E-02 -0.72378E-04 2058 0.494E-02 0.227E-01
DAV: 88 -0.242892227003E+04 0.44602E-03 -0.38805E-04 2238 0.352E-02 0.246E-01
DAV: 89 -0.242892220990E+04 0.60126E-04 -0.24738E-04 2022 0.194E-02 0.260E-01
DAV: 90 -0.242892237588E+04 -0.16598E-03 -0.20165E-05 1518 0.635E-03 0.259E-01
DAV: 91 -0.242892299667E+04 -0.62080E-03 -0.20325E-05 1635 0.164E-02 0.250E-01
DAV: 92 -0.242892750168E+04 -0.45050E-02 -0.17994E-03 2625 0.163E-01 0.255E-01
DAV: 93 -0.242892758620E+04 -0.84510E-04 -0.16931E-03 1923 0.330E-02 0.237E-01
DAV: 94 -0.242892764979E+04 -0.63599E-04 -0.52423E-05 2031 0.918E-03 0.248E-01
DAV: 95 -0.242892844674E+04 -0.79694E-03 -0.82786E-05 2094 0.260E-02 0.279E-01
DAV: 96 -0.242892877877E+04 -0.33203E-03 -0.11660E-04 2022 0.140E-02 0.299E-01
DAV: 97 -0.242892465535E+04 0.41234E-02 -0.11128E-03 2301 0.137E-01 0.231E-01
DAV: 98 -0.242892519825E+04 -0.54290E-03 -0.82375E-04 1950 0.296E-02 0.233E-01
DAV: 99 -0.242892588821E+04 -0.68996E-03 -0.58476E-05 1959 0.255E-02 0.254E-01
DAV: 100 -0.242892652476E+04 -0.63655E-03 -0.20003E-04 2112 0.273E-02 0.279E-01
DAV: 101 -0.242892669290E+04 -0.16814E-03 -0.11099E-04 2004 0.117E-02 0.280E-01
DAV: 102 -0.242892646197E+04 0.23093E-03 -0.19103E-05 1698 0.154E-02 0.285E-01
DAV: 103 -0.242892689301E+04 -0.43105E-03 -0.12345E-04 2022 0.204E-02 0.312E-01
DAV: 104 -0.242892708027E+04 -0.18726E-03 -0.52388E-05 2004 0.100E-02 0.318E-01
DAV: 105 -0.242892682610E+04 0.25417E-03 -0.11687E-05 1482 0.922E-03 0.312E-01
DAV: 106 -0.242892726923E+04 -0.44313E-03 -0.17722E-06 1473 0.147E-02 0.317E-01
DAV: 107 -0.242892104111E+04 0.62281E-02 -0.14257E-03 2283 0.161E-01 0.293E-01
DAV: 108 -0.242892114273E+04 -0.10162E-03 -0.15573E-03 1932 0.316E-02 0.280E-01
DAV: 109 -0.242892114758E+04 -0.48463E-05 -0.34823E-05 1905 0.601E-03
2 F= -.24289211E+04 E0= -.24289448E+04 d E =0.121259E+00
trial-energy change: 0.121259 1 .order 0.126407 -0.281535 0.534350
step: 0.3537(harm= 0.3451) dis= 0.00618 next Energy= -2429.092427 (dE=-0.500E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907760582E+04 -0.15646E+00 -0.12502E+01 1704 0.434E+00 0.151E+00
DAV: 2 -0.242910784911E+04 -0.30243E-01 -0.48521E-01 2067 0.789E-01 0.708E-01
DAV: 3 -0.242909891911E+04 0.89300E-02 -0.42032E-02 2103 0.259E-01 0.435E-01
DAV: 4 -0.242909551287E+04 0.34062E-02 -0.19314E-02 2094 0.186E-01 0.239E-01
DAV: 5 -0.242909397743E+04 0.15354E-02 -0.72369E-03 2049 0.124E-01 0.100E-01
DAV: 6 -0.242909355022E+04 0.42721E-03 -0.22874E-03 2049 0.896E-02 0.787E-02
DAV: 7 -0.242909336276E+04 0.18747E-03 -0.69571E-04 2094 0.466E-02 0.605E-02
DAV: 8 -0.242909316625E+04 0.19651E-03 -0.10140E-04 2067 0.332E-02 0.312E-02
DAV: 9 -0.242909301265E+04 0.15360E-03 -0.16104E-04 2319 0.497E-02 0.184E-02
DAV: 10 -0.242909301077E+04 0.18755E-05 -0.33957E-04 2031 0.304E-02 0.200E-02
DAV: 11 -0.242909301582E+04 -0.50418E-05 -0.10174E-04 1959 0.117E-02 0.209E-02
DAV: 12 -0.242909301271E+04 0.31072E-05 -0.40258E-06 1176 0.312E-03
3 F= -.24290930E+04 E0= -.24291019E+04 d E =-.506064E-01
curvature: -0.17 expect dE=-0.109E-01 dE for cont linesearch -0.456E-05
trial: gam= 0.21555 g(F)= 0.634E-01 g(S)= 0.000E+00 ort = 0.273E-02 (trialstep = 0.871E+00)
search vector abs. value= 0.777E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910163369E+04 -0.86179E-02 -0.76241E+00 1704 0.338E+00 0.948E-01
DAV: 2 -0.242911612279E+04 -0.14489E-01 -0.20528E-01 2040 0.511E-01 0.403E-01
DAV: 3 -0.242911331613E+04 0.28067E-02 -0.10924E-02 2148 0.128E-01 0.240E-01
DAV: 4 -0.242911267646E+04 0.63967E-03 -0.72371E-03 2085 0.883E-02 0.144E-01
DAV: 5 -0.242911240665E+04 0.26981E-03 -0.19913E-03 2040 0.517E-02 0.520E-02
DAV: 6 -0.242911241661E+04 -0.99623E-05 -0.46954E-04 2049 0.310E-02 0.370E-02
DAV: 7 -0.242911241100E+04 0.56179E-05 -0.11420E-04 2058 0.142E-02 0.231E-02
DAV: 8 -0.242911240279E+04 0.82084E-05 -0.17870E-05 1401 0.696E-03
4 F= -.24291124E+04 E0= -.24291217E+04 d E =-.193901E-01
trial-energy change: -0.019390 1 .order -0.019204 -0.055728 0.017319
step: 0.6667(harm= 0.6643) dis= 0.00514 next Energy= -2429.114430 (dE=-0.214E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911385786E+04 -0.14469E-02 -0.41740E-01 1716 0.791E-01 0.220E-01
DAV: 2 -0.242911461475E+04 -0.75689E-03 -0.11028E-02 2040 0.118E-01 0.932E-02
DAV: 3 -0.242911445671E+04 0.15805E-03 -0.54863E-04 2139 0.289E-02 0.557E-02
DAV: 4 -0.242911441864E+04 0.38070E-04 -0.39485E-04 2076 0.210E-02 0.339E-02
DAV: 5 -0.242911440336E+04 0.15274E-04 -0.12327E-04 2040 0.116E-02 0.126E-02
DAV: 6 -0.242911440409E+04 -0.72292E-06 -0.23465E-05 1383 0.695E-03
5 F= -.24291144E+04 E0= -.24291237E+04 d E =-.213914E-01
curvature: -0.40 expect dE=-0.192E-01 dE for cont linesearch -0.840E-07
trial: gam= 0.76476 g(F)= 0.477E-01 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.694E+00)
search vector abs. value= 0.929E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912147672E+04 -0.70734E-02 -0.50286E+00 1704 0.276E+00 0.646E-01
DAV: 2 -0.242913034500E+04 -0.88683E-02 -0.12561E-01 2049 0.401E-01 0.303E-01
DAV: 3 -0.242912890847E+04 0.14365E-02 -0.72139E-03 2103 0.932E-02 0.189E-01
DAV: 4 -0.242912848312E+04 0.42536E-03 -0.41120E-03 2067 0.654E-02 0.115E-01
DAV: 5 -0.242912829370E+04 0.18942E-03 -0.14476E-03 2085 0.432E-02 0.369E-02
DAV: 6 -0.242912829473E+04 -0.10336E-05 -0.28164E-04 2067 0.246E-02 0.275E-02
DAV: 7 -0.242912829021E+04 0.45242E-05 -0.74212E-05 2022 0.122E-02
6 F= -.24291283E+04 E0= -.24291379E+04 d E =-.138861E-01
trial-energy change: -0.013886 1 .order -0.013727 -0.033024 0.005571
step: 0.5955(harm= 0.5934) dis= 0.00476 next Energy= -2429.128683 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912855196E+04 -0.25723E-03 -0.10016E-01 1716 0.389E-01 0.874E-02
DAV: 2 -0.242912870767E+04 -0.15571E-03 -0.24327E-03 2049 0.558E-02 0.433E-02
DAV: 3 -0.242912867478E+04 0.32891E-04 -0.11947E-04 2103 0.123E-02 0.272E-02
DAV: 4 -0.242912866410E+04 0.10679E-04 -0.82916E-05 1590 0.940E-03 0.170E-02
DAV: 5 -0.242912865948E+04 0.46159E-05 -0.37512E-05 1293 0.638E-03
7 F= -.24291287E+04 E0= -.24291383E+04 d E =-.142554E-01
curvature: -0.58 expect dE=-0.135E-01 dE for cont linesearch -0.612E-08
trial: gam= 0.47725 g(F)= 0.233E-01 g(S)= 0.000E+00 ort =-0.313E-04 (trialstep = 0.674E+00)
search vector abs. value= 0.444E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913204357E+04 -0.33795E-02 -0.21867E+00 1704 0.180E+00 0.439E-01
DAV: 2 -0.242913644968E+04 -0.44061E-02 -0.55941E-02 2058 0.266E-01 0.201E-01
DAV: 3 -0.242913581207E+04 0.63761E-03 -0.17696E-03 2094 0.589E-02 0.120E-01
DAV: 4 -0.242913565314E+04 0.15893E-03 -0.18661E-03 2058 0.478E-02 0.761E-02
DAV: 5 -0.242913558974E+04 0.63397E-04 -0.86734E-04 2103 0.280E-02 0.327E-02
DAV: 6 -0.242913558682E+04 0.29184E-05 -0.12492E-04 2004 0.154E-02 0.218E-02
DAV: 7 -0.242913558411E+04 0.27173E-05 -0.42709E-05 1905 0.917E-03
8 F= -.24291356E+04 E0= -.24291454E+04 d E =-.692463E-02
trial-energy change: -0.006925 1 .order -0.006895 -0.015696 0.001907
step: 0.6009(harm= 0.6009) dis= 0.00481 next Energy= -2429.135657 (dE=-0.700E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913564755E+04 -0.60725E-04 -0.25643E-02 1716 0.195E-01 0.458E-02
DAV: 2 -0.242913569118E+04 -0.43634E-04 -0.64978E-04 2058 0.289E-02 0.229E-02
DAV: 3 -0.242913568159E+04 0.95905E-05 -0.19492E-05 1428 0.637E-03
9 F= -.24291357E+04 E0= -.24291455E+04 d E =-.702211E-02
curvature: -0.57 expect dE=-0.896E-02 dE for cont linesearch -0.370E-06
trial: gam= 0.67420 g(F)= 0.156E-01 g(S)= 0.000E+00 ort =-0.169E-03 (trialstep = 0.659E+00)
search vector abs. value= 0.356E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913981720E+04 -0.41260E-02 -0.14400E+00 1704 0.146E+00 0.297E-01
DAV: 2 -0.242914261996E+04 -0.28028E-02 -0.33768E-02 2049 0.204E-01 0.150E-01
DAV: 3 -0.242914231945E+04 0.30050E-03 -0.86351E-04 2085 0.402E-02 0.931E-02
DAV: 4 -0.242914222697E+04 0.92479E-04 -0.87550E-04 2058 0.371E-02 0.469E-02
DAV: 5 -0.242914220938E+04 0.17599E-04 -0.37257E-04 2121 0.195E-02 0.259E-02
DAV: 6 -0.242914220485E+04 0.45295E-05 -0.62028E-05 1887 0.106E-02
10 F= -.24291422E+04 E0= -.24291519E+04 d E =-.652325E-02
trial-energy change: -0.006523 1 .order -0.006518 -0.010230 -0.002806
step: 0.9085(harm= 0.9085) dis= 0.00595 next Energy= -2429.142730 (dE=-0.705E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914239252E+04 -0.18314E-03 -0.20551E-01 1716 0.550E-01 0.116E-01
DAV: 2 -0.242914280066E+04 -0.40815E-03 -0.48671E-03 2049 0.776E-02 0.565E-02
DAV: 3 -0.242914275830E+04 0.42366E-04 -0.11032E-04 2085 0.154E-02 0.348E-02
DAV: 4 -0.242914274367E+04 0.14624E-04 -0.11132E-04 2067 0.155E-02 0.139E-02
DAV: 5 -0.242914274285E+04 0.82582E-06 -0.39139E-05 1419 0.781E-03
11 F= -.24291427E+04 E0= -.24291524E+04 d E =-.706125E-02
curvature: -1.04 expect dE=-0.186E-01 dE for cont linesearch -0.352E-08
trial: gam= 1.12862 g(F)= 0.178E-01 g(S)= 0.000E+00 ort =-0.110E-04 (trialstep = 0.400E+00)
search vector abs. value= 0.631E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914602606E+04 -0.32824E-02 -0.97215E-01 1704 0.120E+00 0.254E-01
DAV: 2 -0.242914785545E+04 -0.18294E-02 -0.22596E-02 2049 0.167E-01 0.123E-01
DAV: 3 -0.242914765321E+04 0.20224E-03 -0.75456E-04 2103 0.350E-02 0.776E-02
DAV: 4 -0.242914759955E+04 0.53653E-04 -0.67706E-04 2157 0.298E-02 0.502E-02
DAV: 5 -0.242914756902E+04 0.30534E-04 -0.32174E-04 2094 0.184E-02 0.183E-02
DAV: 6 -0.242914756797E+04 0.10434E-05 -0.47756E-05 1770 0.953E-03
12 F= -.24291476E+04 E0= -.24291577E+04 d E =-.482513E-02
trial-energy change: -0.004825 1 .order -0.004829 -0.007116 -0.002542
step: 0.6222(harm= 0.6222) dis= 0.00659 next Energy= -2429.148278 (dE=-0.553E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914776904E+04 -0.20003E-03 -0.29989E-01 1704 0.665E-01 0.144E-01
DAV: 2 -0.242914833821E+04 -0.56917E-03 -0.70040E-03 2049 0.933E-02 0.678E-02
DAV: 3 -0.242914827264E+04 0.65566E-04 -0.23220E-04 2103 0.203E-02 0.429E-02
DAV: 4 -0.242914825265E+04 0.19999E-04 -0.22525E-04 2139 0.179E-02 0.287E-02
DAV: 5 -0.242914823792E+04 0.14725E-04 -0.10736E-04 1968 0.119E-02 0.107E-02
DAV: 6 -0.242914823528E+04 0.26383E-05 -0.19962E-05 1536 0.706E-03
13 F= -.24291482E+04 E0= -.24291588E+04 d E =-.549244E-02
curvature: -1.10 expect dE=-0.123E-01 dE for cont linesearch -0.223E-06
trial: gam= 0.64182 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.444E+00)
search vector abs. value= 0.370E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915040554E+04 -0.21676E-02 -0.59276E-01 1704 0.931E-01 0.196E-01
DAV: 2 -0.242915154515E+04 -0.11396E-02 -0.14497E-02 2049 0.133E-01 0.106E-01
DAV: 3 -0.242915140756E+04 0.13759E-03 -0.74596E-04 2112 0.299E-02 0.690E-02
DAV: 4 -0.242915136836E+04 0.39196E-04 -0.56301E-04 2157 0.228E-02 0.449E-02
DAV: 5 -0.242915134216E+04 0.26205E-04 -0.22607E-04 2085 0.152E-02 0.144E-02
DAV: 6 -0.242915134031E+04 0.18430E-05 -0.34267E-05 1680 0.875E-03
14 F= -.24291513E+04 E0= -.24291625E+04 d E =-.310503E-02
trial-energy change: -0.003105 1 .order -0.003122 -0.004918 -0.001325
step: 0.6082(harm= 0.6082) dis= 0.00534 next Energy= -2429.151601 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915144875E+04 -0.10660E-03 -0.80655E-02 1716 0.344E-01 0.743E-02
DAV: 2 -0.242915160740E+04 -0.15865E-03 -0.20106E-03 2049 0.494E-02 0.391E-02
DAV: 3 -0.242915158710E+04 0.20304E-04 -0.10827E-04 1959 0.115E-02 0.260E-02
DAV: 4 -0.242915157944E+04 0.76548E-05 -0.83471E-05 1509 0.929E-03
15 F= -.24291516E+04 E0= -.24291630E+04 d E =-.334416E-02
curvature: -1.02 expect dE=-0.717E-02 dE for cont linesearch -0.357E-07
trial: gam= 0.60257 g(F)= 0.705E-02 g(S)= 0.000E+00 ort = 0.360E-04 (trialstep = 0.477E+00)
search vector abs. value= 0.205E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915326154E+04 -0.16744E-02 -0.38431E-01 1704 0.755E-01 0.178E-01
DAV: 2 -0.242915399345E+04 -0.73191E-03 -0.93343E-03 2049 0.107E-01 0.838E-02
DAV: 3 -0.242915390223E+04 0.91220E-04 -0.39183E-04 2103 0.236E-02 0.524E-02
DAV: 4 -0.242915388163E+04 0.20606E-04 -0.36838E-04 2166 0.191E-02 0.372E-02
DAV: 5 -0.242915386511E+04 0.16512E-04 -0.18054E-04 2112 0.127E-02 0.125E-02
DAV: 6 -0.242915386491E+04 0.20738E-06 -0.22398E-05 1410 0.663E-03
16 F= -.24291539E+04 E0= -.24291652E+04 d E =-.228546E-02
trial-energy change: -0.002285 1 .order -0.002281 -0.003373 -0.001189
step: 0.7369(harm= 0.7369) dis= 0.00448 next Energy= -2429.154184 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915399682E+04 -0.13171E-03 -0.11419E-01 1716 0.412E-01 0.985E-02
DAV: 2 -0.242915421896E+04 -0.22213E-03 -0.28033E-03 2049 0.588E-02 0.455E-02
DAV: 3 -0.242915418933E+04 0.29624E-04 -0.11452E-04 2103 0.137E-02 0.283E-02
DAV: 4 -0.242915418074E+04 0.85898E-05 -0.11268E-04 1752 0.114E-02 0.208E-02
DAV: 5 -0.242915417297E+04 0.77701E-05 -0.56694E-05 1536 0.877E-03
17 F= -.24291542E+04 E0= -.24291653E+04 d E =-.259353E-02
curvature: -1.07 expect dE=-0.729E-02 dE for cont linesearch -0.441E-06
trial: gam= 0.98019 g(F)= 0.681E-02 g(S)= 0.000E+00 ort =-0.920E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915569922E+04 -0.15185E-02 -0.34631E-01 1704 0.713E-01 0.150E-01
DAV: 2 -0.242915635443E+04 -0.65521E-03 -0.81490E-03 2040 0.987E-02 0.789E-02
DAV: 3 -0.242915629146E+04 0.62966E-04 -0.44816E-04 2094 0.211E-02 0.528E-02
DAV: 4 -0.242915627094E+04 0.20520E-04 -0.31414E-04 2094 0.158E-02 0.344E-02
DAV: 5 -0.242915625921E+04 0.11735E-04 -0.13069E-04 1995 0.126E-02 0.101E-02
DAV: 6 -0.242915625921E+04 -0.78580E-09 -0.20662E-05 1374 0.631E-03
18 F= -.24291563E+04 E0= -.24291677E+04 d E =-.208624E-02
trial-energy change: -0.002086 1 .order -0.002074 -0.002770 -0.001377
step: 0.8192(harm= 0.8192) dis= 0.00555 next Energy= -2429.156926 (dE=-0.275E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915639213E+04 -0.13292E-03 -0.33794E-01 1704 0.704E-01 0.149E-01
DAV: 2 -0.242915702947E+04 -0.63735E-03 -0.79864E-03 2040 0.981E-02 0.776E-02
DAV: 3 -0.242915695957E+04 0.69905E-04 -0.44267E-04 2094 0.222E-02 0.527E-02
DAV: 4 -0.242915692895E+04 0.30621E-04 -0.32509E-04 2139 0.176E-02 0.346E-02
DAV: 5 -0.242915689334E+04 0.35611E-04 -0.12479E-04 2013 0.173E-02 0.134E-02
DAV: 6 -0.242915688189E+04 0.11448E-04 -0.48896E-05 1977 0.108E-02 0.139E-02
DAV: 7 -0.242915687488E+04 0.70099E-05 -0.12621E-05 1365 0.510E-03
19 F= -.24291569E+04 E0= -.24291696E+04 d E =-.270191E-02
curvature: -1.61 expect dE=-0.110E-01 dE for cont linesearch -0.750E-06
trial: gam= 1.00538 g(F)= 0.685E-02 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.333E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915813433E+04 -0.12524E-02 -0.40748E-01 1704 0.769E-01 0.158E-01
DAV: 2 -0.242915890122E+04 -0.76689E-03 -0.99782E-03 2022 0.108E-01 0.914E-02
DAV: 3 -0.242915881502E+04 0.86202E-04 -0.95136E-04 2121 0.264E-02 0.633E-02
DAV: 4 -0.242915876275E+04 0.52264E-04 -0.38688E-04 2067 0.182E-02 0.377E-02
DAV: 5 -0.242915870147E+04 0.61280E-04 -0.12429E-04 2040 0.214E-02 0.195E-02
DAV: 6 -0.242915868610E+04 0.15374E-04 -0.84588E-05 2031 0.116E-02 0.205E-02
DAV: 7 -0.242915868723E+04 -0.11254E-05 -0.67679E-06 1095 0.273E-03
20 F= -.24291587E+04 E0= -.24291728E+04 d E =-.181235E-02
trial-energy change: -0.001812 1 .order -0.001927 -0.002635 -0.001219
step: 0.7278(harm= 0.7278) dis= 0.00550 next Energy= -2429.159327 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915871706E+04 -0.30960E-04 -0.30231E-01 1704 0.663E-01 0.141E-01
DAV: 2 -0.242915925699E+04 -0.53993E-03 -0.75476E-03 2022 0.944E-02 0.822E-02
DAV: 3 -0.242915915979E+04 0.97193E-04 -0.87627E-04 2166 0.268E-02 0.626E-02
DAV: 4 -0.242915906108E+04 0.98714E-04 -0.34856E-04 2139 0.208E-02 0.422E-02
DAV: 5 -0.242915885355E+04 0.20753E-03 -0.10309E-04 2211 0.290E-02 0.466E-02
DAV: 6 -0.242915907470E+04 -0.22116E-03 -0.96300E-05 2436 0.321E-02 0.288E-02
DAV: 7 -0.242915918460E+04 -0.10990E-03 -0.25680E-04 2355 0.306E-02 0.217E-02
DAV: 8 -0.242915925132E+04 -0.66722E-04 -0.16830E-04 2130 0.254E-02 0.214E-02
DAV: 9 -0.242915928118E+04 -0.29854E-04 -0.60509E-05 2022 0.161E-02 0.181E-02
DAV: 10 -0.242915929414E+04 -0.12963E-04 -0.23903E-05 1743 0.965E-03 0.178E-02
DAV: 11 -0.242915930026E+04 -0.61202E-05 -0.42061E-06 1311 0.634E-03
21 F= -.24291593E+04 E0= -.24291719E+04 d E =-.242538E-02
curvature: -1.80 expect dE=-0.109E-01 dE for cont linesearch -0.126E-05
trial: gam= 0.87022 g(F)= 0.604E-02 g(S)= 0.000E+00 ort =-0.153E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.310E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916015321E+04 -0.85907E-03 -0.56737E-01 1704 0.907E-01 0.192E-01
DAV: 2 -0.242916127100E+04 -0.11178E-02 -0.13605E-02 2031 0.126E-01 0.968E-02
DAV: 3 -0.242916116977E+04 0.10124E-03 -0.66338E-04 2094 0.258E-02 0.654E-02
DAV: 4 -0.242916113924E+04 0.30526E-04 -0.52362E-04 2211 0.204E-02 0.451E-02
DAV: 5 -0.242916111230E+04 0.26937E-04 -0.25351E-04 2049 0.160E-02 0.133E-02
DAV: 6 -0.242916111097E+04 0.13295E-05 -0.34864E-05 1680 0.818E-03
22 F= -.24291611E+04 E0= -.24291734E+04 d E =-.181071E-02
trial-energy change: -0.001811 1 .order -0.001798 -0.002710 -0.000886
step: 0.6809(harm= 0.6809) dis= 0.00491 next Energy= -2429.161313 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916108963E+04 0.22673E-04 -0.13364E-01 1704 0.440E-01 0.948E-02
DAV: 2 -0.242916134829E+04 -0.25866E-03 -0.31615E-03 2031 0.610E-02 0.470E-02
DAV: 3 -0.242916132351E+04 0.24783E-04 -0.19056E-04 2085 0.133E-02 0.326E-02
DAV: 4 -0.242916131211E+04 0.11403E-04 -0.13279E-04 1608 0.106E-02 0.220E-02
DAV: 5 -0.242916129724E+04 0.14869E-04 -0.57719E-05 1833 0.109E-02 0.889E-03
DAV: 6 -0.242916129211E+04 0.51267E-05 -0.19432E-05 1554 0.689E-03
23 F= -.24291613E+04 E0= -.24291743E+04 d E =-.199185E-02
curvature: -1.78 expect dE=-0.101E-01 dE for cont linesearch -0.117E-08
trial: gam= 0.90603 g(F)= 0.565E-02 g(S)= 0.000E+00 ort =-0.450E-05 (trialstep = 0.501E+00)
search vector abs. value= 0.311E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916210723E+04 -0.80999E-03 -0.69115E-01 1704 0.997E-01 0.201E-01
DAV: 2 -0.242916342763E+04 -0.13204E-02 -0.15556E-02 1995 0.136E-01 0.102E-01
DAV: 3 -0.242916331055E+04 0.11708E-03 -0.42594E-04 2076 0.261E-02 0.643E-02
DAV: 4 -0.242916326037E+04 0.50179E-04 -0.58989E-04 2112 0.255E-02 0.524E-02
DAV: 5 -0.242916319514E+04 0.65227E-04 -0.41022E-04 2229 0.216E-02 0.236E-02
DAV: 6 -0.242916317874E+04 0.16402E-04 -0.71174E-05 1986 0.105E-02 0.237E-02
DAV: 7 -0.242916318520E+04 -0.64575E-05 -0.74130E-06 1122 0.318E-03
24 F= -.24291632E+04 E0= -.24291777E+04 d E =-.189309E-02
trial-energy change: -0.001893 1 .order -0.001994 -0.002829 -0.001159
step: 0.8493(harm= 0.8493) dis= 0.00551 next Energy= -2429.163688 (dE=-0.240E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916304467E+04 0.13407E-03 -0.33281E-01 1704 0.692E-01 0.149E-01
DAV: 2 -0.242916364187E+04 -0.59720E-03 -0.76706E-03 2004 0.966E-02 0.778E-02
DAV: 3 -0.242916352915E+04 0.11272E-03 -0.51438E-04 2166 0.276E-02 0.559E-02
DAV: 4 -0.242916341139E+04 0.11776E-03 -0.34984E-04 2157 0.228E-02 0.522E-02
DAV: 5 -0.242916321151E+04 0.19988E-03 -0.14193E-04 2256 0.258E-02 0.532E-02
DAV: 6 -0.242916349904E+04 -0.28753E-03 -0.15958E-04 2472 0.402E-02 0.317E-02
DAV: 7 -0.242916360966E+04 -0.11062E-03 -0.32367E-04 2247 0.304E-02 0.248E-02
DAV: 8 -0.242916368041E+04 -0.70746E-04 -0.16152E-04 2220 0.269E-02 0.200E-02
DAV: 9 -0.242916372025E+04 -0.39839E-04 -0.64576E-05 2040 0.210E-02 0.154E-02
DAV: 10 -0.242916374329E+04 -0.23041E-04 -0.58519E-05 1977 0.158E-02 0.166E-02
DAV: 11 -0.242916374955E+04 -0.62593E-05 -0.20904E-05 1545 0.603E-03
25 F= -.24291637E+04 E0= -.24291761E+04 d E =-.245744E-02
curvature: -2.34 expect dE=-0.140E-01 dE for cont linesearch -0.411E-06
trial: gam= 1.07603 g(F)= 0.598E-02 g(S)= 0.000E+00 ort = 0.739E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.421E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916460555E+04 -0.86226E-03 -0.64226E-01 1704 0.961E-01 0.188E-01
DAV: 2 -0.242916580871E+04 -0.12032E-02 -0.14336E-02 1995 0.131E-01 0.965E-02
DAV: 3 -0.242916570581E+04 0.10290E-03 -0.32909E-04 2067 0.243E-02 0.615E-02
DAV: 4 -0.242916563131E+04 0.74502E-04 -0.32943E-04 2139 0.290E-02 0.327E-02
DAV: 5 -0.242916559945E+04 0.31864E-04 -0.23497E-04 2094 0.173E-02 0.255E-02
DAV: 6 -0.242916558088E+04 0.18572E-04 -0.43943E-05 1887 0.901E-03 0.219E-02
DAV: 7 -0.242916558002E+04 0.85802E-06 -0.65197E-06 1122 0.265E-03
26 F= -.24291656E+04 E0= -.24291797E+04 d E =-.183047E-02
trial-energy change: -0.001830 1 .order -0.001935 -0.002553 -0.001316
step: 0.8694(harm= 0.8694) dis= 0.00563 next Energy= -2429.166385 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916505445E+04 0.52643E-03 -0.72713E-01 1704 0.102E+00 0.205E-01
DAV: 2 -0.242916634960E+04 -0.12951E-02 -0.16223E-02 1995 0.141E-01 0.105E-01
DAV: 3 -0.242916611836E+04 0.23123E-03 -0.40414E-04 2067 0.336E-02 0.739E-02
DAV: 4 -0.242916558462E+04 0.53375E-03 -0.33363E-04 2544 0.523E-02 0.748E-02
DAV: 5 -0.242916588758E+04 -0.30296E-03 -0.27537E-04 2049 0.279E-02 0.591E-02
DAV: 6 -0.242916606472E+04 -0.17714E-03 -0.46120E-04 2337 0.292E-02 0.518E-02
DAV: 7 -0.242916623315E+04 -0.16843E-03 -0.38427E-04 2319 0.322E-02 0.406E-02
DAV: 8 -0.242916636869E+04 -0.13553E-03 -0.18589E-04 2193 0.309E-02 0.361E-02
DAV: 9 -0.242916645401E+04 -0.85321E-04 -0.14397E-04 1995 0.268E-02 0.358E-02
DAV: 10 -0.242916650436E+04 -0.50348E-04 -0.88002E-05 2031 0.206E-02 0.364E-02
DAV: 11 -0.242916651954E+04 -0.15181E-04 -0.43757E-05 1923 0.872E-03 0.399E-02
DAV: 12 -0.242916652030E+04 -0.76726E-06 -0.28498E-06 1059 0.172E-03
27 F= -.24291665E+04 E0= -.24291788E+04 d E =-.277075E-02
curvature: -3.02 expect dE=-0.186E-01 dE for cont linesearch -0.406E-05
trial: gam= 1.01302 g(F)= 0.616E-02 g(S)= 0.000E+00 ort = 0.238E-03 (trialstep = 0.431E+00)
search vector abs. value= 0.499E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916723005E+04 -0.71052E-03 -0.76997E-01 1704 0.105E+00 0.204E-01
DAV: 2 -0.242916859651E+04 -0.13665E-02 -0.17740E-02 2004 0.147E-01 0.117E-01
DAV: 3 -0.242916844875E+04 0.14775E-03 -0.12189E-03 2067 0.354E-02 0.828E-02
DAV: 4 -0.242916834856E+04 0.10020E-03 -0.82409E-04 2301 0.271E-02 0.577E-02
DAV: 5 -0.242916815502E+04 0.19354E-03 -0.32083E-04 2031 0.311E-02 0.380E-02
DAV: 6 -0.242916812746E+04 0.27564E-04 -0.17198E-04 1977 0.147E-02 0.383E-02
DAV: 7 -0.242916814359E+04 -0.16132E-04 -0.70807E-06 1194 0.337E-03 0.383E-02
DAV: 8 -0.242916837221E+04 -0.22862E-03 -0.15732E-04 2319 0.388E-02 0.557E-02
DAV: 9 -0.242916852188E+04 -0.14967E-03 -0.31980E-04 2247 0.440E-02 0.724E-02
DAV: 10 -0.242916859860E+04 -0.76716E-04 -0.33621E-04 2049 0.288E-02 0.691E-02
DAV: 11 -0.242916860891E+04 -0.10317E-04 -0.83622E-05 1887 0.901E-03 0.631E-02
DAV: 12 -0.242916861350E+04 -0.45817E-05 -0.10409E-06 1068 0.212E-03
28 F= -.24291686E+04 E0= -.24291804E+04 d E =-.209319E-02
trial-energy change: -0.002093 1 .order -0.001952 -0.002763 -0.001141
step: 0.6065(harm= 0.7349) dis= 0.00366 next Energy= -2429.168854 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916882650E+04 -0.21759E-03 -0.12739E-01 1704 0.429E-01 0.130E-01
DAV: 2 -0.242916899086E+04 -0.16436E-03 -0.34842E-03 1986 0.672E-02 0.544E-02
DAV: 3 -0.242916894841E+04 0.42446E-04 -0.33115E-04 2085 0.218E-02 0.365E-02
DAV: 4 -0.242916890881E+04 0.39600E-04 -0.22232E-04 2103 0.181E-02 0.271E-02
DAV: 5 -0.242916885171E+04 0.57100E-04 -0.76869E-05 1941 0.188E-02 0.180E-02
DAV: 6 -0.242916880755E+04 0.44159E-04 -0.60925E-05 2040 0.157E-02 0.187E-02
DAV: 7 -0.242916883340E+04 -0.25851E-04 -0.35124E-05 1797 0.772E-03 0.215E-02
DAV: 8 -0.242916886647E+04 -0.33070E-04 -0.12838E-05 1608 0.109E-02 0.214E-02
DAV: 9 -0.242916907445E+04 -0.20798E-03 -0.34736E-04 2697 0.815E-02 0.257E-02
DAV: 10 -0.242916895415E+04 0.12030E-03 -0.21050E-04 2229 0.505E-02 0.277E-02
DAV: 11 -0.242916894214E+04 0.12006E-04 -0.77666E-05 1887 0.972E-03 0.271E-02
DAV: 12 -0.242916901455E+04 -0.72415E-04 -0.19311E-05 1815 0.244E-02 0.266E-02
DAV: 13 -0.242916994538E+04 -0.93083E-03 -0.18950E-03 2913 0.187E-01 0.732E-02
DAV: 14 -0.242916886095E+04 0.10844E-02 -0.16136E-03 2814 0.198E-01 0.407E-02
DAV: 15 -0.242916878016E+04 0.80792E-04 -0.14792E-03 2139 0.500E-02 0.259E-02
DAV: 16 -0.242916863769E+04 0.14247E-03 -0.37624E-04 2382 0.432E-02 0.344E-02
DAV: 17 -0.242916652926E+04 0.21084E-02 -0.93485E-04 2931 0.155E-01 0.172E-01
DAV: 18 -0.242916809253E+04 -0.15633E-02 -0.99693E-04 2310 0.848E-02 0.728E-02
DAV: 19 -0.242916813489E+04 -0.42360E-04 -0.22826E-04 2004 0.133E-02 0.699E-02
DAV: 20 -0.242916813916E+04 -0.42706E-05 -0.49790E-06 1311 0.227E-03
29 F= -.24291681E+04 E0= -.24291854E+04 d E =-.161886E-02
curvature: -2.35 expect dE=-0.121E-01 dE for cont linesearch -0.536E-04
ZBRENT: increasing intervall
opt : 0.9565 next Energy= -2429.167961 (dE=-0.144E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916718106E+04 0.95384E-03 -0.50675E-01 1704 0.853E-01 0.178E-01
DAV: 2 -0.242916731040E+04 -0.12934E-03 -0.12013E-02 2031 0.128E-01 0.146E-01
DAV: 3 -0.242916631691E+04 0.99349E-03 -0.14082E-03 2058 0.533E-02 0.169E-01
DAV: 4 -0.242916753018E+04 -0.12133E-02 -0.11024E-03 2328 0.547E-02 0.142E-01
DAV: 5 -0.242916821215E+04 -0.68197E-03 -0.13917E-03 2391 0.711E-02 0.860E-02
DAV: 6 -0.242916864247E+04 -0.43032E-03 -0.18780E-03 2031 0.690E-02 0.660E-02
DAV: 7 -0.242916882946E+04 -0.18700E-03 -0.52397E-04 2085 0.402E-02 0.529E-02
DAV: 8 -0.242916896331E+04 -0.13385E-03 -0.12951E-04 2256 0.387E-02 0.437E-02
DAV: 9 -0.242916908989E+04 -0.12658E-03 -0.12858E-04 2130 0.409E-02 0.379E-02
DAV: 10 -0.242916924878E+04 -0.15889E-03 -0.23506E-04 2229 0.411E-02 0.443E-02
DAV: 11 -0.242916911468E+04 0.13410E-03 -0.26113E-04 2085 0.356E-02 0.560E-02
DAV: 12 -0.242916914992E+04 -0.35240E-04 -0.26990E-05 1662 0.766E-03 0.543E-02
DAV: 13 -0.242916909409E+04 0.55835E-04 -0.12136E-05 1572 0.127E-02 0.548E-02
DAV: 14 -0.242916867749E+04 0.41660E-03 -0.40976E-04 2706 0.880E-02 0.579E-02
DAV: 15 -0.242916870866E+04 -0.31168E-04 -0.73277E-04 1923 0.221E-02 0.434E-02
DAV: 16 -0.242916756717E+04 0.11415E-02 -0.45426E-04 2787 0.113E-01 0.120E-01
DAV: 17 -0.242916843480E+04 -0.86762E-03 -0.32099E-04 2337 0.722E-02 0.487E-02
DAV: 18 -0.242916872052E+04 -0.28572E-03 -0.26969E-04 2562 0.511E-02 0.308E-02
DAV: 19 -0.242916896393E+04 -0.24341E-03 -0.43502E-04 2427 0.765E-02 0.264E-02
DAV: 20 -0.242916915412E+04 -0.19019E-03 -0.78517E-04 2022 0.451E-02 0.278E-02
DAV: 21 -0.242916922706E+04 -0.72946E-04 -0.24912E-04 2040 0.195E-02 0.346E-02
DAV: 22 -0.242916919773E+04 0.29331E-04 -0.81354E-06 1428 0.758E-03 0.344E-02
DAV: 23 -0.242916919603E+04 0.17067E-05 -0.18818E-05 1275 0.463E-03
30 F= -.24291692E+04 E0= -.24291798E+04 d E =-.267572E-02
curvature: 7.81 expect dE= 0.844E-01 dE for cont linesearch 0.327E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7552 next Energy= -2429.168219 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916908738E+04 0.11035E-03 -0.16764E-01 1704 0.491E-01 0.956E-02
DAV: 2 -0.242916932055E+04 -0.23317E-03 -0.36996E-03 1995 0.683E-02 0.560E-02
DAV: 3 -0.242916923724E+04 0.83317E-04 -0.16059E-04 2058 0.225E-02 0.367E-02
DAV: 4 -0.242916914498E+04 0.92259E-04 -0.16018E-04 2157 0.286E-02 0.295E-02
DAV: 5 -0.242916909430E+04 0.50678E-04 -0.22964E-04 2130 0.223E-02 0.199E-02
DAV: 6 -0.242916907195E+04 0.22352E-04 -0.64540E-05 1905 0.112E-02 0.185E-02
DAV: 7 -0.242916905003E+04 0.21920E-04 -0.49776E-06 1338 0.655E-03 0.167E-02
DAV: 8 -0.242916900190E+04 0.48130E-04 -0.57223E-06 1491 0.131E-02 0.160E-02
DAV: 9 -0.242916906858E+04 -0.66685E-04 -0.62708E-06 1590 0.206E-02 0.142E-02
DAV: 10 -0.242916932830E+04 -0.25972E-03 -0.58062E-04 2787 0.809E-02 0.288E-02
DAV: 11 -0.242916962693E+04 -0.29863E-03 -0.95662E-04 2049 0.542E-02 0.569E-02
DAV: 12 -0.242916957207E+04 0.54858E-04 -0.38986E-04 1977 0.231E-02 0.676E-02
DAV: 13 -0.242916961841E+04 -0.46339E-04 -0.10118E-05 1410 0.868E-03 0.642E-02
DAV: 14 -0.242916949308E+04 0.12533E-03 -0.12768E-05 1626 0.200E-02 0.652E-02
DAV: 15 -0.242916925572E+04 0.23736E-03 -0.19793E-04 2292 0.451E-02 0.632E-02
DAV: 16 -0.242916925184E+04 0.38804E-05 -0.22574E-04 1923 0.138E-02 0.521E-02
DAV: 17 -0.242916925094E+04 0.90114E-06 -0.79247E-06 1338 0.293E-03
31 F= -.24291693E+04 E0= -.24291802E+04 d E =-.273064E-02
curvature: -1.90 expect dE=-0.121E-01 dE for cont linesearch -0.158E-05
trial: gam= 1.08068 g(F)= 0.640E-02 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.651E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916975516E+04 -0.50332E-03 -0.78471E-01 1704 0.106E+00 0.219E-01
DAV: 2 -0.242917103135E+04 -0.12762E-02 -0.19250E-02 2031 0.154E-01 0.123E-01
DAV: 3 -0.242917081615E+04 0.21520E-03 -0.22204E-03 2067 0.460E-02 0.902E-02
DAV: 4 -0.242917064141E+04 0.17473E-03 -0.84598E-04 2220 0.312E-02 0.568E-02
DAV: 5 -0.242917030052E+04 0.34090E-03 -0.25617E-04 2139 0.420E-02 0.465E-02
DAV: 6 -0.242917029681E+04 0.37093E-05 -0.26456E-04 1941 0.160E-02 0.447E-02
DAV: 7 -0.242917031283E+04 -0.16027E-04 -0.47179E-06 1230 0.287E-03 0.451E-02
DAV: 8 -0.242917062305E+04 -0.31022E-03 -0.12322E-04 2391 0.352E-02 0.700E-02
DAV: 9 -0.242917132052E+04 -0.69747E-03 -0.67849E-04 2382 0.964E-02 0.153E-01
DAV: 10 -0.242917133432E+04 -0.13799E-04 -0.77703E-04 1923 0.261E-02 0.134E-01
DAV: 11 -0.242917166004E+04 -0.32572E-03 -0.15315E-04 2472 0.321E-02 0.171E-01
DAV: 12 -0.242917149852E+04 0.16152E-03 -0.11085E-04 2139 0.199E-02 0.153E-01
DAV: 13 -0.242917073016E+04 0.76836E-03 -0.19736E-03 2715 0.131E-01 0.124E-01
DAV: 14 -0.242917098970E+04 -0.25953E-03 -0.10370E-03 2022 0.438E-02 0.148E-01
DAV: 15 -0.242917129895E+04 -0.30925E-03 -0.13423E-03 2868 0.101E-01 0.126E-01
DAV: 16 -0.242917184633E+04 -0.54737E-03 -0.20014E-03 2103 0.762E-02 0.152E-01
DAV: 17 -0.242917249634E+04 -0.65002E-03 -0.16391E-03 2202 0.631E-02 0.177E-01
DAV: 18 -0.242917255556E+04 -0.59218E-04 -0.25392E-04 1941 0.164E-02 0.178E-01
DAV: 19 -0.242917307036E+04 -0.51480E-03 -0.81299E-05 2256 0.325E-02 0.201E-01
DAV: 20 -0.242917083175E+04 0.22386E-02 -0.23841E-03 3012 0.185E-01 0.112E-01
DAV: 21 -0.242917095776E+04 -0.12601E-03 -0.35598E-03 1977 0.569E-02 0.913E-02
DAV: 22 -0.242917033279E+04 0.62497E-03 -0.79708E-04 3021 0.103E-01 0.125E-01
DAV: 23 -0.242917034085E+04 -0.80655E-05 -0.94802E-04 1986 0.257E-02 0.136E-01
DAV: 24 -0.242917010861E+04 0.23225E-03 -0.16404E-05 1680 0.208E-02 0.138E-01
DAV: 25 -0.242917048463E+04 -0.37602E-03 -0.36649E-05 2022 0.430E-02 0.132E-01
DAV: 26 -0.242917050821E+04 -0.23582E-04 -0.85753E-05 1896 0.765E-03 0.134E-01
DAV: 27 -0.242917077505E+04 -0.26684E-03 -0.75623E-05 2193 0.276E-02 0.148E-01
DAV: 28 -0.242917129378E+04 -0.51874E-03 -0.83596E-04 2679 0.127E-01 0.132E-01
DAV: 29 -0.242917168578E+04 -0.39200E-03 -0.22144E-03 2013 0.573E-02 0.109E-01
DAV: 30 -0.242917173985E+04 -0.54065E-04 -0.34848E-04 1932 0.187E-02 0.878E-02
DAV: 31 -0.242917179382E+04 -0.53976E-04 -0.54498E-06 1464 0.613E-03 0.900E-02
DAV: 32 -0.242917208126E+04 -0.28744E-03 -0.61550E-05 2157 0.317E-02 0.920E-02
DAV: 33 -0.242917188970E+04 0.19156E-03 -0.35998E-05 1995 0.201E-02 0.871E-02
DAV: 34 -0.242917186389E+04 0.25813E-04 -0.10930E-05 1473 0.414E-03 0.868E-02
DAV: 35 -0.242917179160E+04 0.72281E-04 -0.42554E-06 1419 0.846E-03 0.867E-02
DAV: 36 -0.242917169994E+04 0.91661E-04 -0.19549E-05 1635 0.116E-02 0.850E-02
DAV: 37 -0.242917154024E+04 0.15970E-03 -0.30000E-05 1815 0.224E-02 0.853E-02
DAV: 38 -0.242917130591E+04 0.23433E-03 -0.11536E-04 2283 0.358E-02 0.836E-02
DAV: 39 -0.242917121955E+04 0.86361E-04 -0.22948E-04 2004 0.217E-02 0.898E-02
DAV: 40 -0.242917117195E+04 0.47597E-04 -0.27970E-05 1608 0.949E-03 0.924E-02
DAV: 41 -0.242917113297E+04 0.38979E-04 -0.92551E-06 1455 0.752E-03 0.920E-02
DAV: 42 -0.242917101128E+04 0.12169E-03 -0.10033E-05 1599 0.194E-02 0.889E-02
DAV: 43 -0.242917066622E+04 0.34507E-03 -0.16674E-04 2400 0.523E-02 0.807E-02
DAV: 44 -0.242917024127E+04 0.42495E-03 -0.46986E-04 2337 0.578E-02 0.856E-02
DAV: 45 -0.242917027361E+04 -0.32336E-04 -0.46413E-04 1896 0.199E-02 0.102E-01
DAV: 46 -0.242917030600E+04 -0.32397E-04 -0.54126E-06 1374 0.381E-03 0.104E-01
DAV: 47 -0.242917013785E+04 0.16815E-03 -0.38852E-05 1968 0.220E-02 0.109E-01
DAV: 48 -0.242917014875E+04 -0.10898E-04 -0.53194E-05 1851 0.652E-03 0.114E-01
DAV: 49 -0.242917015523E+04 -0.64800E-05 -0.91420E-07 987 0.126E-03
32 F= -.24291702E+04 E0= -.24291861E+04 d E =-.904289E-03
trial-energy change: -0.000904 1 .order -0.001626 -0.002515 -0.000736
step: 0.5374(harm= 0.5374) dis= 0.00342 next Energy= -2429.171029 (dE=-0.178E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917008651E+04 0.62239E-04 -0.13408E-01 1704 0.440E-01 0.140E-01
DAV: 2 -0.242916951335E+04 0.57316E-03 -0.34449E-03 2067 0.755E-02 0.115E-01
DAV: 3 -0.242916879662E+04 0.71674E-03 -0.69751E-04 2067 0.406E-02 0.136E-01
DAV: 4 -0.242916999360E+04 -0.11970E-02 -0.11125E-03 2445 0.648E-02 0.115E-01
DAV: 5 -0.242917057589E+04 -0.58229E-03 -0.13461E-03 2346 0.671E-02 0.753E-02
DAV: 6 -0.242917106855E+04 -0.49267E-03 -0.10985E-03 2229 0.640E-02 0.651E-02
DAV: 7 -0.242917138436E+04 -0.31580E-03 -0.38774E-04 2040 0.478E-02 0.563E-02
DAV: 8 -0.242917204030E+04 -0.65595E-03 -0.48509E-04 2733 0.882E-02 0.666E-02
DAV: 9 -0.242917271755E+04 -0.67725E-03 -0.12810E-03 2103 0.675E-02 0.986E-02
DAV: 10 -0.242917117963E+04 0.15379E-02 -0.14380E-03 2427 0.157E-01 0.973E-02
DAV: 11 -0.242917101916E+04 0.16047E-03 -0.20402E-03 2004 0.496E-02 0.737E-02
DAV: 12 -0.242917091387E+04 0.10529E-03 -0.27644E-04 2310 0.249E-02 0.666E-02
DAV: 13 -0.242916956680E+04 0.13471E-02 -0.39002E-04 2670 0.110E-01 0.139E-01
DAV: 14 -0.242916933981E+04 0.22699E-03 -0.10171E-03 1986 0.292E-02 0.137E-01
DAV: 15 -0.242916937270E+04 -0.32890E-04 -0.94407E-05 1995 0.970E-03 0.129E-01
DAV: 16 -0.242917012784E+04 -0.75514E-03 -0.87103E-05 2265 0.496E-02 0.770E-02
DAV: 17 -0.242917083335E+04 -0.70551E-03 -0.43589E-04 2409 0.770E-02 0.516E-02
DAV: 18 -0.242917116907E+04 -0.33572E-03 -0.78622E-04 2058 0.466E-02 0.517E-02
DAV: 19 -0.242917121857E+04 -0.49504E-04 -0.28723E-04 1905 0.171E-02 0.564E-02
DAV: 20 -0.242917121172E+04 0.68506E-05 -0.24566E-06 1140 0.271E-03
33 F= -.24291712E+04 E0= -.24291834E+04 d E =-.196078E-02
curvature: -2.64 expect dE=-0.106E-01 dE for cont linesearch -0.623E-04
ZBRENT: increasing intervall
opt : 0.8517 next Energy= -2429.171382 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917025485E+04 0.96372E-03 -0.53636E-01 1704 0.880E-01 0.185E-01
DAV: 2 -0.242917092244E+04 -0.66759E-03 -0.13226E-02 2058 0.129E-01 0.117E-01
DAV: 3 -0.242917052754E+04 0.39489E-03 -0.18110E-03 2094 0.479E-02 0.987E-02
DAV: 4 -0.242917011049E+04 0.41706E-03 -0.62893E-04 2184 0.382E-02 0.838E-02
DAV: 5 -0.242916992419E+04 0.18630E-03 -0.22901E-04 2031 0.202E-02 0.862E-02
DAV: 6 -0.242917011370E+04 -0.18952E-03 -0.71426E-05 2013 0.127E-02 0.845E-02
DAV: 7 -0.242917116273E+04 -0.10490E-02 -0.75238E-04 2652 0.996E-02 0.968E-02
DAV: 8 -0.242917200473E+04 -0.84200E-03 -0.22698E-03 2355 0.107E-01 0.115E-01
DAV: 9 -0.242917264151E+04 -0.63678E-03 -0.18182E-03 2049 0.611E-02 0.120E-01
DAV: 10 -0.242917283535E+04 -0.19384E-03 -0.23624E-04 2040 0.194E-02 0.120E-01
DAV: 11 -0.242917280240E+04 0.32951E-04 -0.23078E-05 1563 0.523E-03 0.118E-01
DAV: 12 -0.242917195209E+04 0.85030E-03 -0.19397E-04 2391 0.693E-02 0.102E-01
DAV: 13 -0.242917040122E+04 0.15509E-02 -0.15271E-03 2409 0.141E-01 0.104E-01
DAV: 14 -0.242917060428E+04 -0.20306E-03 -0.20428E-03 1932 0.367E-02 0.820E-02
DAV: 15 -0.242917041769E+04 0.18659E-03 -0.32297E-05 1986 0.154E-02 0.858E-02
DAV: 16 -0.242916964403E+04 0.77366E-03 -0.56318E-04 2139 0.574E-02 0.173E-01
DAV: 17 -0.242916961015E+04 0.33880E-04 -0.25192E-04 1941 0.146E-02 0.158E-01
DAV: 18 -0.242916960589E+04 0.42577E-05 -0.52364E-06 1419 0.244E-03
34 F= -.24291696E+04 E0= -.24291875E+04 d E =-.354949E-03
curvature: -7.23 expect dE=-0.104E+00 dE for cont linesearch -0.928E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6317 next Energy= -2429.171270 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916965781E+04 -0.47662E-04 -0.26271E-01 1704 0.616E-01 0.180E-01
DAV: 2 -0.242916844875E+04 0.12091E-02 -0.61568E-03 2076 0.120E-01 0.188E-01
DAV: 3 -0.242916843035E+04 0.18398E-04 -0.14527E-03 1923 0.399E-02 0.169E-01
DAV: 4 -0.242916858809E+04 -0.15774E-03 -0.47855E-04 1977 0.277E-02 0.190E-01
DAV: 5 -0.242916872129E+04 -0.13320E-03 -0.67659E-04 2004 0.274E-02 0.233E-01
DAV: 6 -0.242916873903E+04 -0.17745E-04 -0.11746E-04 2040 0.113E-02 0.261E-01
DAV: 7 -0.242916982653E+04 -0.10875E-02 -0.25694E-03 2076 0.718E-02 0.143E-01
DAV: 8 -0.242917413515E+04 -0.43086E-02 -0.10995E-02 2049 0.140E-01 0.506E-01
DAV: 9 -0.242917754491E+04 -0.34098E-02 -0.31460E-03 2067 0.138E-01 0.691E-01
DAV: 10 -0.242918104238E+04 -0.34975E-02 -0.28440E-03 2157 0.134E-01 0.809E-01
DAV: 11 -0.242917165655E+04 0.93858E-02 -0.15441E-02 2094 0.301E-01 0.319E-01
DAV: 12 -0.242916650523E+04 0.51513E-02 -0.13576E-02 2067 0.175E-01 0.284E-01
DAV: 13 -0.242915445391E+04 0.12051E-01 -0.19619E-02 2472 0.271E-01 0.424E-01
DAV: 14 -0.242915600191E+04 -0.15480E-02 -0.87370E-03 1923 0.850E-02 0.378E-01
DAV: 15 -0.242915598670E+04 0.15208E-04 -0.58347E-04 2022 0.272E-02 0.387E-01
DAV: 16 -0.242915608549E+04 -0.98793E-04 -0.55545E-05 1806 0.806E-03 0.386E-01
DAV: 17 -0.242915617772E+04 -0.92229E-04 -0.11651E-05 1266 0.370E-03 0.386E-01
DAV: 18 -0.242915856497E+04 -0.23873E-02 -0.35067E-03 2310 0.576E-02 0.376E-01
DAV: 19 -0.242916258436E+04 -0.40194E-02 -0.32028E-03 2436 0.871E-02 0.332E-01
DAV: 20 -0.242916357401E+04 -0.98965E-03 -0.12631E-03 1977 0.376E-02 0.341E-01
DAV: 21 -0.242916440051E+04 -0.82650E-03 -0.90749E-05 2031 0.203E-02 0.325E-01
DAV: 22 -0.242916699506E+04 -0.25945E-02 -0.80554E-04 2751 0.686E-02 0.260E-01
DAV: 23 -0.242917049429E+04 -0.34992E-02 -0.29687E-03 2526 0.185E-01 0.170E-01
DAV: 24 -0.242917185855E+04 -0.13643E-02 -0.58100E-03 2031 0.945E-02 0.259E-01
DAV: 25 -0.242917203220E+04 -0.17365E-03 -0.77804E-04 2013 0.306E-02 0.274E-01
DAV: 26 -0.242917188023E+04 0.15197E-03 -0.32600E-05 1959 0.184E-02 0.286E-01
DAV: 27 -0.242917175638E+04 0.12385E-03 -0.42594E-05 1923 0.144E-02 0.292E-01
DAV: 28 -0.242917194265E+04 -0.18627E-03 -0.36805E-05 1995 0.194E-02 0.288E-01
DAV: 29 -0.242917249842E+04 -0.55577E-03 -0.61219E-04 2238 0.416E-02 0.335E-01
DAV: 30 -0.242917200971E+04 0.48871E-03 -0.20833E-04 2238 0.437E-02 0.351E-01
DAV: 31 -0.242917228009E+04 -0.27038E-03 -0.57763E-05 1959 0.184E-02 0.348E-01
DAV: 32 -0.242917245538E+04 -0.17528E-03 -0.18974E-05 1626 0.139E-02 0.349E-01
DAV: 33 -0.242917252965E+04 -0.74276E-04 -0.42431E-05 1941 0.846E-03 0.356E-01
DAV: 34 -0.242917252857E+04 0.10813E-05 -0.29343E-06 987 0.178E-03
35 F= -.24291725E+04 E0= -.24291855E+04 d E =-.327763E-02
curvature: -0.45 expect dE=-0.329E-02 dE for cont linesearch -0.844E-06
trial: gam= 1.03471 g(F)= 0.722E-02 g(S)= 0.000E+00 ort = 0.347E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.776E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917313725E+04 -0.60759E-03 -0.82280E-01 1704 0.109E+00 0.436E-01
DAV: 2 -0.242917274060E+04 0.39665E-03 -0.34404E-02 2157 0.213E-01 0.284E-01
DAV: 3 -0.242917196547E+04 0.77513E-03 -0.17377E-02 2067 0.107E-01 0.227E-01
DAV: 4 -0.242917046798E+04 0.14975E-02 -0.45813E-03 2139 0.801E-02 0.143E-01
DAV: 5 -0.242916944260E+04 0.10254E-02 -0.14978E-03 2022 0.537E-02 0.165E-01
DAV: 6 -0.242917121839E+04 -0.17758E-02 -0.87082E-04 2319 0.750E-02 0.123E-01
DAV: 7 -0.242917224730E+04 -0.10289E-02 -0.26938E-03 2553 0.110E-01 0.861E-02
DAV: 8 -0.242917266253E+04 -0.41523E-03 -0.22584E-03 2049 0.626E-02 0.716E-02
DAV: 9 -0.242917281994E+04 -0.15741E-03 -0.21030E-04 2031 0.289E-02 0.662E-02
DAV: 10 -0.242917300182E+04 -0.18188E-03 -0.12050E-04 2310 0.351E-02 0.650E-02
DAV: 11 -0.242917340471E+04 -0.40289E-03 -0.25282E-04 2364 0.680E-02 0.685E-02
DAV: 12 -0.242917423578E+04 -0.83107E-03 -0.11088E-03 2391 0.897E-02 0.950E-02
DAV: 13 -0.242917391325E+04 0.32254E-03 -0.96948E-04 2013 0.432E-02 0.943E-02
DAV: 14 -0.242917369336E+04 0.21989E-03 -0.11150E-04 2166 0.219E-02 0.842E-02
DAV: 15 -0.242917256322E+04 0.11301E-02 -0.82029E-04 2922 0.128E-01 0.652E-02
DAV: 16 -0.242917220659E+04 0.35663E-03 -0.24800E-03 2067 0.832E-02 0.610E-02
DAV: 17 -0.242917211273E+04 0.93858E-04 -0.95184E-04 2031 0.388E-02 0.845E-02
DAV: 18 -0.242917241450E+04 -0.30177E-03 -0.81767E-05 2364 0.381E-02 0.926E-02
DAV: 19 -0.242917249889E+04 -0.84388E-04 -0.12770E-04 1977 0.140E-02 0.929E-02
DAV: 20 -0.242917244068E+04 0.58211E-04 -0.16871E-05 1680 0.113E-02 0.901E-02
DAV: 21 -0.242917202328E+04 0.41740E-03 -0.17881E-04 2580 0.616E-02 0.110E-01
DAV: 22 -0.242917246293E+04 -0.43965E-03 -0.10088E-04 2436 0.632E-02 0.936E-02
DAV: 23 -0.242917307672E+04 -0.61379E-03 -0.10943E-03 2967 0.131E-01 0.654E-02
DAV: 24 -0.242917528835E+04 -0.22116E-02 -0.36080E-03 2535 0.209E-01 0.114E-01
DAV: 25 -0.242917432165E+04 0.96671E-03 -0.33674E-03 2022 0.959E-02 0.106E-01
DAV: 26 -0.242917417742E+04 0.14422E-03 -0.45898E-04 2220 0.244E-02 0.974E-02
DAV: 27 -0.242917393249E+04 0.24494E-03 -0.29916E-05 1887 0.221E-02 0.900E-02
DAV: 28 -0.242917332311E+04 0.60938E-03 -0.17036E-04 2553 0.592E-02 0.761E-02
DAV: 29 -0.242917243790E+04 0.88520E-03 -0.83433E-04 2391 0.111E-01 0.689E-02
DAV: 30 -0.242917281371E+04 -0.37581E-03 -0.10399E-03 1968 0.431E-02 0.472E-02
DAV: 31 -0.242917282294E+04 -0.92207E-05 -0.78943E-05 1959 0.797E-03
36 F= -.24291728E+04 E0= -.24291840E+04 d E =-.294366E-03
trial-energy change: -0.000294 1 .order -0.001578 -0.002737 -0.000418
step: 0.4260(harm= 0.4260) dis= 0.00307 next Energy= -2429.174144 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917280517E+04 0.85415E-05 -0.26734E-02 1704 0.196E-01 0.665E-02
DAV: 2 -0.242917266727E+04 0.13790E-03 -0.12022E-03 2247 0.442E-02 0.526E-02
DAV: 3 -0.242917256406E+04 0.10322E-03 -0.53729E-04 2040 0.242E-02 0.398E-02
DAV: 4 -0.242917240746E+04 0.15660E-03 -0.52174E-05 1842 0.240E-02 0.352E-02
DAV: 5 -0.242917236653E+04 0.40934E-04 -0.10821E-04 2031 0.124E-02 0.347E-02
DAV: 6 -0.242917239660E+04 -0.30075E-04 -0.89383E-06 1365 0.671E-03 0.341E-02
DAV: 7 -0.242917243779E+04 -0.41189E-04 -0.47552E-04 1923 0.237E-02 0.786E-02
DAV: 8 -0.242917237737E+04 0.60416E-04 -0.10187E-04 2094 0.210E-02 0.123E-01
DAV: 9 -0.242917225608E+04 0.12129E-03 -0.37157E-04 2121 0.453E-02 0.216E-01
DAV: 10 -0.242917325257E+04 -0.99648E-03 -0.38046E-03 2175 0.188E-01 0.124E-01
DAV: 11 -0.242917294045E+04 0.31211E-03 -0.73531E-04 2022 0.568E-02 0.586E-02
DAV: 12 -0.242917296344E+04 -0.22988E-04 -0.11315E-04 2004 0.136E-02 0.518E-02
DAV: 13 -0.242917304870E+04 -0.85255E-04 -0.11467E-05 1527 0.133E-02 0.584E-02
DAV: 14 -0.242917309212E+04 -0.43419E-04 -0.28861E-05 1824 0.803E-03 0.643E-02
DAV: 15 -0.242917309583E+04 -0.37142E-05 -0.49675E-06 1050 0.242E-03
37 F= -.24291731E+04 E0= -.24291837E+04 d E =-.567261E-03
curvature: -2.18 expect dE=-0.126E-01 dE for cont linesearch -0.720E-06
trial: gam= 0.73290 g(F)= 0.577E-02 g(S)= 0.000E+00 ort = 0.160E-03 (trialstep = 0.374E+00)
search vector abs. value= 0.477E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917374827E+04 -0.65616E-03 -0.55175E-01 1704 0.897E-01 0.200E-01
DAV: 2 -0.242917455216E+04 -0.80388E-03 -0.13302E-02 2013 0.129E-01 0.108E-01
DAV: 3 -0.242917429628E+04 0.25588E-03 -0.15357E-03 2103 0.419E-02 0.808E-02
DAV: 4 -0.242917407612E+04 0.22016E-03 -0.81192E-04 2283 0.354E-02 0.541E-02
DAV: 5 -0.242917364305E+04 0.43307E-03 -0.24293E-04 2310 0.511E-02 0.456E-02
DAV: 6 -0.242917369401E+04 -0.50954E-04 -0.32241E-04 1923 0.170E-02 0.452E-02
DAV: 7 -0.242917369808E+04 -0.40792E-05 -0.42282E-06 1302 0.220E-03
38 F= -.24291737E+04 E0= -.24291877E+04 d E =-.602254E-03
trial-energy change: -0.000602 1 .order -0.001486 -0.002200 -0.000773
step: 0.5766(harm= 0.5766) dis= 0.00314 next Energy= -2429.174792 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917368433E+04 0.96704E-05 -0.16202E-01 1704 0.486E-01 0.118E-01
DAV: 2 -0.242917361960E+04 0.64733E-04 -0.39786E-03 2049 0.775E-02 0.769E-02
DAV: 3 -0.242917319583E+04 0.42377E-03 -0.62856E-04 2148 0.410E-02 0.835E-02
DAV: 4 -0.242917331107E+04 -0.11524E-03 -0.22469E-04 1932 0.166E-02 0.820E-02
DAV: 5 -0.242917341435E+04 -0.10328E-03 -0.45370E-05 1860 0.145E-02 0.749E-02
DAV: 6 -0.242917425953E+04 -0.84518E-03 -0.12504E-03 2868 0.101E-01 0.936E-02
DAV: 7 -0.242917514090E+04 -0.88137E-03 -0.24026E-03 2274 0.967E-02 0.147E-01
DAV: 8 -0.242917539488E+04 -0.25398E-03 -0.12488E-03 1995 0.373E-02 0.189E-01
DAV: 9 -0.242917539722E+04 -0.23341E-05 -0.24295E-05 1608 0.490E-03
39 F= -.24291754E+04 E0= -.24291858E+04 d E =-.230139E-02
curvature: -2.34 expect dE=-0.125E-01 dE for cont linesearch -0.265E-04
trial: gam= 0.75730 g(F)= 0.534E-02 g(S)= 0.000E+00 ort = 0.736E-03 (trialstep = 0.414E+00)
search vector abs. value= 0.338E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917638096E+04 -0.98608E-03 -0.51201E-01 1704 0.864E-01 0.266E-01
DAV: 2 -0.242917617953E+04 0.20143E-03 -0.12940E-02 2058 0.152E-01 0.157E-01
DAV: 3 -0.242917576346E+04 0.41606E-03 -0.34507E-03 2022 0.826E-02 0.930E-02
DAV: 4 -0.242917535507E+04 0.40840E-03 -0.47666E-04 2058 0.389E-02 0.687E-02
DAV: 5 -0.242917469566E+04 0.65940E-03 -0.29498E-04 2265 0.503E-02 0.860E-02
DAV: 6 -0.242917519821E+04 -0.50255E-03 -0.38012E-04 2202 0.366E-02 0.779E-02
DAV: 7 -0.242917590898E+04 -0.71077E-03 -0.76973E-04 2769 0.785E-02 0.604E-02
DAV: 8 -0.242917700372E+04 -0.10947E-02 -0.18944E-03 2427 0.113E-01 0.961E-02
DAV: 9 -0.242917739782E+04 -0.39410E-03 -0.19709E-03 1995 0.449E-02 0.139E-01
DAV: 10 -0.242917732669E+04 0.71131E-04 -0.47675E-05 1869 0.800E-03 0.128E-01
DAV: 11 -0.242917721366E+04 0.11302E-03 -0.19147E-05 1662 0.129E-02 0.140E-01
DAV: 12 -0.242917642341E+04 0.79026E-03 -0.42904E-04 2400 0.807E-02 0.178E-01
DAV: 13 -0.242917604687E+04 0.37654E-03 -0.83058E-04 1995 0.409E-02 0.160E-01
DAV: 14 -0.242917599794E+04 0.48929E-04 -0.20445E-04 2004 0.187E-02 0.153E-01
DAV: 15 -0.242917549046E+04 0.50748E-03 -0.87383E-05 2247 0.494E-02 0.182E-01
DAV: 16 -0.242917583433E+04 -0.34387E-03 -0.49036E-05 2049 0.324E-02 0.156E-01
DAV: 17 -0.242917651458E+04 -0.68025E-03 -0.25270E-04 2472 0.721E-02 0.139E-01
DAV: 18 -0.242917823072E+04 -0.17161E-02 -0.16271E-03 2436 0.161E-01 0.125E-01
DAV: 19 -0.242917801756E+04 0.21316E-03 -0.17287E-03 1914 0.428E-02 0.158E-01
DAV: 20 -0.242917727682E+04 0.74073E-03 -0.23385E-04 2481 0.535E-02 0.126E-01
DAV: 21 -0.242917708959E+04 0.18724E-03 -0.96615E-04 1986 0.350E-02 0.834E-02
DAV: 22 -0.242917777147E+04 -0.68189E-03 -0.13150E-04 2499 0.572E-02 0.934E-02
DAV: 23 -0.242917773400E+04 0.37471E-04 -0.19581E-04 1869 0.114E-02 0.100E-01
DAV: 24 -0.242917747710E+04 0.25690E-03 -0.34950E-05 1878 0.212E-02 0.908E-02
DAV: 25 -0.242917755913E+04 -0.82034E-04 -0.15242E-04 1905 0.120E-02 0.893E-02
DAV: 26 -0.242917756328E+04 -0.41423E-05 -0.51617E-06 1032 0.239E-03
40 F= -.24291776E+04 E0= -.24291872E+04 d E =-.216606E-02
trial-energy change: -0.002166 1 .order -0.001729 -0.002445 -0.001013
step: 0.5053(harm= 0.7079) dis= 0.00232 next Energy= -2429.177679 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917767253E+04 -0.11339E-03 -0.24557E-02 1704 0.189E-01 0.966E-02
DAV: 2 -0.242917703719E+04 0.63534E-03 -0.11584E-03 2400 0.620E-02 0.659E-02
DAV: 3 -0.242917664371E+04 0.39347E-03 -0.12500E-03 2184 0.490E-02 0.634E-02
DAV: 4 -0.242917614790E+04 0.49581E-03 -0.45768E-04 2355 0.535E-02 0.471E-02
DAV: 5 -0.242917521634E+04 0.93156E-03 -0.35193E-04 2580 0.829E-02 0.652E-02
DAV: 6 -0.242917720212E+04 -0.19858E-02 -0.11596E-03 2598 0.191E-01 0.612E-02
DAV: 7 -0.242917667017E+04 0.53196E-03 -0.25807E-04 2499 0.719E-02 0.609E-02
DAV: 8 -0.242917606831E+04 0.60185E-03 -0.43048E-04 2463 0.727E-02 0.730E-02
DAV: 9 -0.242918043934E+04 -0.43710E-02 -0.32100E-03 2877 0.348E-01 0.127E-01
DAV: 10 -0.242917839817E+04 0.20412E-02 -0.31289E-03 2103 0.133E-01 0.117E-01
DAV: 11 -0.242917651880E+04 0.18794E-02 -0.20786E-03 2859 0.152E-01 0.693E-02
DAV: 12 -0.242917611498E+04 0.40382E-03 -0.22150E-03 2049 0.707E-02 0.631E-02
DAV: 13 -0.242916434659E+04 0.11768E-01 -0.62319E-03 2976 0.382E-01 0.408E-01
DAV: 14 -0.242916618557E+04 -0.18390E-02 -0.11358E-02 1914 0.822E-02 0.361E-01
DAV: 15 -0.242916686654E+04 -0.68097E-03 -0.23916E-04 2157 0.195E-02 0.350E-01
DAV: 16 -0.242916568556E+04 0.11810E-02 -0.18789E-04 2058 0.236E-02 0.367E-01
DAV: 17 -0.242917037686E+04 -0.46913E-02 -0.28671E-03 2625 0.101E-01 0.264E-01
DAV: 18 -0.242916974156E+04 0.63530E-03 -0.33289E-04 1968 0.245E-02 0.294E-01
DAV: 19 -0.242917142960E+04 -0.16880E-02 -0.39482E-04 2607 0.462E-02 0.237E-01
DAV: 20 -0.242917185085E+04 -0.42125E-03 -0.35502E-04 2004 0.197E-02 0.225E-01
DAV: 21 -0.242917177698E+04 0.73868E-04 -0.44210E-05 1806 0.687E-03 0.226E-01
DAV: 22 -0.242917054937E+04 0.12276E-02 -0.89054E-05 1968 0.301E-02 0.270E-01
DAV: 23 -0.242916986471E+04 0.68466E-03 -0.10319E-04 1995 0.142E-02 0.289E-01
DAV: 24 -0.242917077906E+04 -0.91435E-03 -0.76767E-05 1950 0.215E-02 0.255E-01
DAV: 25 -0.242917082097E+04 -0.41913E-04 -0.18938E-04 1968 0.175E-02 0.263E-01
DAV: 26 -0.242917384297E+04 -0.30220E-02 -0.11882E-03 2688 0.107E-01 0.153E-01
DAV: 27 -0.242917512768E+04 -0.12847E-02 -0.15022E-03 2256 0.743E-02 0.134E-01
DAV: 28 -0.242917601517E+04 -0.88749E-03 -0.45547E-04 2220 0.725E-02 0.148E-01
DAV: 29 -0.242917637724E+04 -0.36207E-03 -0.95762E-04 2040 0.395E-02 0.123E-01
DAV: 30 -0.242917632828E+04 0.48969E-04 -0.60035E-05 1968 0.126E-02 0.121E-01
DAV: 31 -0.242917637727E+04 -0.48999E-04 -0.45494E-05 1752 0.681E-03 0.134E-01
DAV: 32 -0.242917638999E+04 -0.12716E-04 -0.11879E-06 1005 0.269E-03 0.133E-01
DAV: 33 -0.242917674492E+04 -0.35493E-03 -0.41246E-05 1950 0.241E-02 0.152E-01
DAV: 34 -0.242917708962E+04 -0.34470E-03 -0.96598E-05 1995 0.190E-02 0.176E-01
DAV: 35 -0.242917710834E+04 -0.18720E-04 -0.59969E-05 1923 0.826E-03 0.169E-01
DAV: 36 -0.242917711808E+04 -0.97447E-05 -0.20290E-06 1032 0.154E-03
41 F= -.24291771E+04 E0= -.24291884E+04 d E =-.172087E-02
curvature: -1.06 expect dE=-0.406E-02 dE for cont linesearch -0.521E-04
ZBRENT: increasing intervall
opt : 0.6868 next Energy= -2429.177142 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917705686E+04 0.51484E-04 -0.98258E-02 1704 0.379E-01 0.183E-01
DAV: 2 -0.242917648705E+04 0.56981E-03 -0.34754E-03 2013 0.703E-02 0.819E-02
DAV: 3 -0.242917596893E+04 0.51812E-03 -0.26286E-04 2157 0.454E-02 0.620E-02
DAV: 4 -0.242917539612E+04 0.57281E-03 -0.42550E-04 2301 0.541E-02 0.664E-02
DAV: 5 -0.242917663807E+04 -0.12420E-02 -0.58356E-04 2499 0.114E-01 0.647E-02
DAV: 6 -0.242917742324E+04 -0.78516E-03 -0.19477E-03 2301 0.760E-02 0.777E-02
DAV: 7 -0.242917736834E+04 0.54893E-04 -0.68392E-04 1950 0.255E-02 0.846E-02
DAV: 8 -0.242917765470E+04 -0.28636E-03 -0.30383E-05 2004 0.215E-02 0.857E-02
DAV: 9 -0.242917686565E+04 0.78905E-03 -0.10939E-03 2085 0.780E-02 0.159E-01
DAV: 10 -0.242917796512E+04 -0.10995E-02 -0.18372E-03 1914 0.509E-02 0.281E-01
DAV: 11 -0.242917803354E+04 -0.68414E-04 -0.20110E-04 1977 0.198E-02 0.281E-01
DAV: 12 -0.242917804836E+04 -0.14819E-04 -0.30421E-05 1581 0.528E-03 0.289E-01
DAV: 13 -0.242917703209E+04 0.10163E-02 -0.19925E-04 2571 0.607E-02 0.270E-01
DAV: 14 -0.242917530665E+04 0.17254E-02 -0.83257E-04 2607 0.124E-01 0.335E-01
DAV: 15 -0.242917819076E+04 -0.28841E-02 -0.28099E-03 2022 0.626E-02 0.604E-01
DAV: 16 -0.242918009195E+04 -0.19012E-02 -0.60668E-04 2715 0.891E-02 0.609E-01
DAV: 17 -0.242918165475E+04 -0.15628E-02 -0.15912E-03 2454 0.151E-01 0.582E-01
DAV: 18 -0.242918475091E+04 -0.30962E-02 -0.43318E-03 2400 0.174E-01 0.603E-01
DAV: 19 -0.242918447289E+04 0.27803E-03 -0.38794E-03 1905 0.600E-02 0.664E-01
DAV: 20 -0.242918378880E+04 0.68408E-03 -0.90840E-05 2274 0.202E-02 0.649E-01
DAV: 21 -0.242918394045E+04 -0.15164E-03 -0.69084E-05 2004 0.129E-02 0.634E-01
DAV: 22 -0.242918396324E+04 -0.22790E-04 -0.56727E-06 1401 0.356E-03 0.631E-01
DAV: 23 -0.242918406991E+04 -0.10667E-03 -0.45330E-06 1338 0.640E-03 0.629E-01
DAV: 24 -0.242918168870E+04 0.23812E-02 -0.73393E-04 2733 0.554E-02 0.533E-01
DAV: 25 -0.242918576002E+04 -0.40713E-02 -0.16692E-03 2922 0.844E-02 0.684E-01
DAV: 26 -0.242918596051E+04 -0.20049E-03 -0.68434E-04 1968 0.240E-02 0.722E-01
DAV: 27 -0.242918133597E+04 0.46245E-02 -0.29019E-03 2427 0.976E-02 0.529E-01
DAV: 28 -0.242918100338E+04 0.33259E-03 -0.17785E-03 1923 0.423E-02 0.423E-01
DAV: 29 -0.242917741761E+04 0.35858E-02 -0.66611E-03 2535 0.150E-01 0.145E-01
DAV: 30 -0.242917759112E+04 -0.17351E-03 -0.22405E-03 1905 0.489E-02 0.115E-01
DAV: 31 -0.242917723978E+04 0.35135E-03 -0.54173E-05 2139 0.277E-02 0.106E-01
DAV: 32 -0.242917606008E+04 0.11797E-02 -0.18836E-03 2841 0.122E-01 0.106E-01
DAV: 33 -0.242917608508E+04 -0.24993E-04 -0.28826E-03 1986 0.596E-02 0.167E-01
DAV: 34 -0.242917607751E+04 0.75699E-05 -0.16260E-04 2004 0.136E-02 0.180E-01
DAV: 35 -0.242917601540E+04 0.62105E-04 -0.44576E-06 1284 0.265E-03 0.170E-01
DAV: 36 -0.242917559629E+04 0.41911E-03 -0.47133E-05 2049 0.247E-02 0.149E-01
DAV: 37 -0.242917535380E+04 0.24249E-03 -0.79138E-05 2076 0.196E-02 0.153E-01
DAV: 38 -0.242917534044E+04 0.13358E-04 -0.36083E-05 1725 0.613E-03 0.152E-01
DAV: 39 -0.242917535304E+04 -0.12597E-04 -0.11310E-06 1005 0.120E-03 0.153E-01
DAV: 40 -0.242917539880E+04 -0.45762E-04 -0.11754E-06 1077 0.223E-03 0.155E-01
DAV: 41 -0.242917542873E+04 -0.29930E-04 -0.79650E-07 1059 0.274E-03 0.154E-01
DAV: 42 -0.242917550567E+04 -0.76937E-04 -0.29212E-05 1752 0.141E-02 0.141E-01
DAV: 43 -0.242917558727E+04 -0.81606E-04 -0.53414E-05 1950 0.116E-02 0.132E-01
DAV: 44 -0.242917590313E+04 -0.31586E-03 -0.57293E-05 2256 0.351E-02 0.109E-01
DAV: 45 -0.242917647536E+04 -0.57223E-03 -0.64815E-04 2517 0.733E-02 0.796E-02
DAV: 46 -0.242917715604E+04 -0.68067E-03 -0.68252E-04 2283 0.682E-02 0.882E-02
DAV: 47 -0.242917784541E+04 -0.68937E-03 -0.94522E-04 2283 0.626E-02 0.102E-01
DAV: 48 -0.242917804779E+04 -0.20238E-03 -0.39552E-04 2031 0.240E-02 0.105E-01
DAV: 49 -0.242917824276E+04 -0.19497E-03 -0.16565E-05 1617 0.132E-02 0.106E-01
DAV: 50 -0.242917827023E+04 -0.27465E-04 -0.26082E-05 1662 0.479E-03 0.109E-01
DAV: 51 -0.242917825605E+04 0.14179E-04 -0.11658E-06 1023 0.158E-03 0.108E-01
DAV: 52 -0.242917780676E+04 0.44929E-03 -0.30516E-05 1896 0.307E-02 0.101E-01
DAV: 53 -0.242917761873E+04 0.18803E-03 -0.12662E-04 1977 0.169E-02 0.920E-02
DAV: 54 -0.242917738850E+04 0.23023E-03 -0.56251E-05 2202 0.211E-02 0.848E-02
DAV: 55 -0.242917735402E+04 0.34482E-04 -0.77743E-05 1959 0.968E-03 0.837E-02
DAV: 56 -0.242917734426E+04 0.97630E-05 -0.13827E-06 1059 0.154E-03
42 F= -.24291773E+04 E0= -.24291876E+04 d E =-.194704E-02
curvature: -0.49 expect dE=-0.267E-02 dE for cont linesearch -0.145E-07
trial: gam= 1.16691 g(F)= 0.548E-02 g(S)= 0.000E+00 ort = 0.317E-04 (trialstep = 0.307E+00)
search vector abs. value= 0.516E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917825376E+04 -0.89974E-03 -0.39772E-01 1704 0.763E-01 0.185E-01
DAV: 2 -0.242917831482E+04 -0.61059E-04 -0.86675E-03 2004 0.113E-01 0.975E-02
DAV: 3 -0.242917779999E+04 0.51483E-03 -0.98906E-04 2076 0.539E-02 0.744E-02
DAV: 4 -0.242917729567E+04 0.50432E-03 -0.81260E-04 2391 0.552E-02 0.624E-02
DAV: 5 -0.242917651193E+04 0.78374E-03 -0.35457E-04 2265 0.648E-02 0.704E-02
DAV: 6 -0.242917714448E+04 -0.63255E-03 -0.47085E-04 2094 0.489E-02 0.634E-02
DAV: 7 -0.242917721281E+04 -0.68328E-04 -0.22890E-04 2004 0.170E-02 0.580E-02
DAV: 8 -0.242917846275E+04 -0.12499E-02 -0.74058E-04 2976 0.127E-01 0.676E-02
DAV: 9 -0.242918150570E+04 -0.30429E-02 -0.50615E-03 2463 0.193E-01 0.168E-01
DAV: 10 -0.242918032302E+04 0.11827E-02 -0.34328E-03 2022 0.855E-02 0.190E-01
DAV: 11 -0.242918002922E+04 0.29380E-03 -0.49727E-04 2148 0.268E-02 0.162E-01
DAV: 12 -0.242917990218E+04 0.12705E-03 -0.91399E-05 2085 0.128E-02 0.149E-01
DAV: 13 -0.242917891423E+04 0.98795E-03 -0.36153E-04 2751 0.653E-02 0.108E-01
DAV: 14 -0.242917703307E+04 0.18812E-02 -0.31811E-03 2859 0.178E-01 0.869E-02
DAV: 15 -0.242917733400E+04 -0.30093E-03 -0.41541E-03 1932 0.595E-02 0.132E-01
DAV: 16 -0.242917731028E+04 0.23723E-04 -0.60203E-05 2040 0.795E-03 0.134E-01
DAV: 17 -0.242917733125E+04 -0.20969E-04 -0.15305E-06 1176 0.319E-03 0.133E-01
DAV: 18 -0.242917748338E+04 -0.15213E-03 -0.10909E-04 2337 0.327E-02 0.112E-01
DAV: 19 -0.242917751982E+04 -0.36446E-04 -0.64091E-04 2004 0.301E-02 0.807E-02
DAV: 20 -0.242917714905E+04 0.37078E-03 -0.75020E-05 2292 0.357E-02 0.874E-02
DAV: 21 -0.242917669776E+04 0.45129E-03 -0.19156E-04 2193 0.363E-02 0.985E-02
DAV: 22 -0.242917666320E+04 0.34552E-04 -0.17629E-04 1914 0.124E-02 0.102E-01
DAV: 23 -0.242917664339E+04 0.19816E-04 -0.32821E-06 1302 0.255E-03 0.103E-01
DAV: 24 -0.242917678470E+04 -0.14131E-03 -0.57260E-07 1428 0.111E-02 0.994E-02
DAV: 25 -0.242917723533E+04 -0.45063E-03 -0.75470E-05 2211 0.380E-02 0.956E-02
DAV: 26 -0.242917769668E+04 -0.46135E-03 -0.22964E-04 2310 0.450E-02 0.103E-01
DAV: 27 -0.242917770419E+04 -0.75097E-05 -0.24006E-04 1896 0.138E-02 0.955E-02
DAV: 28 -0.242917794950E+04 -0.24531E-03 -0.15547E-05 1770 0.248E-02 0.983E-02
DAV: 29 -0.242917808457E+04 -0.13506E-03 -0.95271E-05 1959 0.149E-02 0.102E-01
DAV: 30 -0.242917798088E+04 0.10368E-03 -0.31610E-05 1914 0.105E-02 0.998E-02
DAV: 31 -0.242917807352E+04 -0.92639E-04 0.27426E-07 1383 0.865E-03 0.983E-02
DAV: 32 -0.242917816835E+04 -0.94825E-04 -0.57388E-06 1401 0.886E-03 0.984E-02
DAV: 33 -0.242917801428E+04 0.15407E-03 -0.25649E-06 1482 0.142E-02 0.100E-01
DAV: 34 -0.242917783485E+04 0.17943E-03 -0.39286E-05 1878 0.185E-02 0.101E-01
DAV: 35 -0.242917783510E+04 -0.24844E-06 -0.37806E-05 1788 0.510E-03
43 F= -.24291778E+04 E0= -.24291894E+04 d E =-.490841E-03
trial-energy change: -0.000491 1 .order -0.001333 -0.001695 -0.000970
step: 0.7185(harm= 0.7185) dis= 0.00410 next Energy= -2429.179326 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917742643E+04 0.40842E-03 -0.71130E-01 1704 0.102E+00 0.224E-01
DAV: 2 -0.242917820864E+04 -0.78221E-03 -0.15361E-02 2004 0.143E-01 0.122E-01
DAV: 3 -0.242917763580E+04 0.57284E-03 -0.98011E-04 2103 0.543E-02 0.936E-02
DAV: 4 -0.242917689675E+04 0.73905E-03 -0.94111E-04 2472 0.610E-02 0.890E-02
DAV: 5 -0.242917662737E+04 0.26937E-03 -0.62932E-04 2031 0.316E-02 0.943E-02
DAV: 6 -0.242917712571E+04 -0.49833E-03 -0.15964E-04 2166 0.259E-02 0.101E-01
DAV: 7 -0.242917820742E+04 -0.10817E-02 -0.10437E-03 2553 0.865E-02 0.126E-01
DAV: 8 -0.242917926606E+04 -0.10586E-02 -0.16809E-03 2310 0.108E-01 0.151E-01
DAV: 9 -0.242918017121E+04 -0.90515E-03 -0.19706E-03 2049 0.710E-02 0.155E-01
DAV: 10 -0.242918004796E+04 0.12326E-03 -0.58638E-04 1950 0.244E-02 0.133E-01
DAV: 11 -0.242918001205E+04 0.35907E-04 -0.16802E-05 1626 0.513E-03 0.133E-01
DAV: 12 -0.242917884223E+04 0.11698E-02 -0.28032E-04 2634 0.897E-02 0.126E-01
DAV: 13 -0.242917698307E+04 0.18592E-02 -0.16789E-03 2526 0.139E-01 0.131E-01
DAV: 14 -0.242917725590E+04 -0.27283E-03 -0.20308E-03 1914 0.375E-02 0.125E-01
DAV: 15 -0.242917766268E+04 -0.40678E-03 -0.31840E-05 1950 0.345E-02 0.114E-01
DAV: 16 -0.242917826236E+04 -0.59968E-03 -0.47025E-04 2382 0.674E-02 0.102E-01
DAV: 17 -0.242917870107E+04 -0.43871E-03 -0.11029E-03 2049 0.502E-02 0.107E-01
DAV: 18 -0.242917872658E+04 -0.25511E-04 -0.22310E-04 1914 0.147E-02 0.104E-01
DAV: 19 -0.242917876400E+04 -0.37413E-04 -0.38869E-06 1185 0.377E-03 0.106E-01
DAV: 20 -0.242917879092E+04 -0.26919E-04 -0.22223E-05 1509 0.547E-03 0.115E-01
DAV: 21 -0.242917881409E+04 -0.23169E-04 -0.71842E-06 1158 0.368E-03 0.121E-01
DAV: 22 -0.242917891876E+04 -0.10467E-03 -0.91058E-06 1455 0.825E-03 0.130E-01
DAV: 23 -0.242917916317E+04 -0.24441E-03 -0.55423E-05 2085 0.190E-02 0.150E-01
DAV: 24 -0.242917910687E+04 0.56299E-04 -0.33037E-05 1833 0.712E-03 0.148E-01
DAV: 25 -0.242917893032E+04 0.17655E-03 -0.37770E-06 1482 0.155E-02 0.150E-01
DAV: 26 -0.242917895840E+04 -0.28077E-04 -0.15539E-05 1419 0.384E-03 0.149E-01
DAV: 27 -0.242917891782E+04 0.40577E-04 -0.24341E-06 1086 0.342E-03 0.146E-01
DAV: 28 -0.242917892583E+04 -0.80057E-05 -0.15006E-06 915 0.122E-03
44 F= -.24291789E+04 E0= -.24291898E+04 d E =-.158157E-02
curvature: -3.36 expect dE=-0.188E-01 dE for cont linesearch -0.467E-05
trial: gam= 0.79076 g(F)= 0.559E-02 g(S)= 0.000E+00 ort = 0.268E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917975393E+04 -0.83610E-03 -0.46432E-01 1704 0.825E-01 0.225E-01
DAV: 2 -0.242917993412E+04 -0.18019E-03 -0.11141E-02 2031 0.130E-01 0.120E-01
DAV: 3 -0.242917947995E+04 0.45417E-03 -0.19639E-03 2040 0.605E-02 0.864E-02
DAV: 4 -0.242917907150E+04 0.40845E-03 -0.10658E-03 2301 0.462E-02 0.738E-02
DAV: 5 -0.242917852855E+04 0.54295E-03 -0.33780E-04 2058 0.423E-02 0.765E-02
DAV: 6 -0.242917912547E+04 -0.59692E-03 -0.28612E-04 2301 0.467E-02 0.676E-02
DAV: 7 -0.242917931960E+04 -0.19413E-03 -0.37714E-04 2022 0.279E-02 0.609E-02
DAV: 8 -0.242918018863E+04 -0.86903E-03 -0.50385E-04 2886 0.982E-02 0.584E-02
DAV: 9 -0.242918166471E+04 -0.14761E-02 -0.24593E-03 2346 0.128E-01 0.111E-01
DAV: 10 -0.242918077768E+04 0.88703E-03 -0.16682E-03 2085 0.806E-02 0.121E-01
DAV: 11 -0.242918086764E+04 -0.89962E-04 -0.24178E-04 1968 0.137E-02 0.114E-01
DAV: 12 -0.242918098676E+04 -0.11912E-03 -0.15332E-05 1518 0.103E-02 0.120E-01
DAV: 13 -0.242918101976E+04 -0.32997E-04 -0.21228E-05 1383 0.529E-03 0.126E-01
DAV: 14 -0.242918086294E+04 0.15682E-03 -0.31318E-06 1473 0.121E-02 0.122E-01
DAV: 15 -0.242917916092E+04 0.17020E-02 -0.16310E-03 2985 0.150E-01 0.984E-02
DAV: 16 -0.242917758232E+04 0.15786E-02 -0.51348E-03 2364 0.141E-01 0.152E-01
DAV: 17 -0.242917792674E+04 -0.34443E-03 -0.24605E-03 1905 0.475E-02 0.156E-01
DAV: 18 -0.242917798977E+04 -0.63029E-04 -0.43702E-05 1977 0.875E-03 0.147E-01
DAV: 19 -0.242917830022E+04 -0.31045E-03 -0.67689E-05 2157 0.249E-02 0.124E-01
DAV: 20 -0.242917850995E+04 -0.20973E-03 -0.33014E-04 2013 0.266E-02 0.100E-01
DAV: 21 -0.242917858180E+04 -0.71853E-04 -0.24983E-04 1896 0.181E-02 0.964E-02
DAV: 22 -0.242917851749E+04 0.64311E-04 -0.17538E-05 1545 0.668E-03 0.105E-01
DAV: 23 -0.242917864493E+04 -0.12744E-03 -0.48844E-05 1770 0.118E-02 0.111E-01
DAV: 24 -0.242917911485E+04 -0.46992E-03 -0.54423E-05 2211 0.394E-02 0.907E-02
DAV: 25 -0.242917899012E+04 0.12473E-03 -0.19105E-04 2013 0.192E-02 0.130E-01
DAV: 26 -0.242917917081E+04 -0.18069E-03 -0.29274E-05 2013 0.182E-02 0.105E-01
DAV: 27 -0.242917916587E+04 0.49378E-05 -0.16396E-05 1500 0.343E-03
45 F= -.24291792E+04 E0= -.24291931E+04 d E =-.240044E-03
trial-energy change: -0.000240 1 .order -0.001667 -0.002259 -0.001076
step: 0.7440(harm= 0.7440) dis= 0.00362 next Energy= -2429.181083 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917918142E+04 -0.10609E-04 -0.38461E-01 1704 0.751E-01 0.173E-01
DAV: 2 -0.242917945376E+04 -0.27234E-03 -0.90010E-03 2004 0.114E-01 0.111E-01
DAV: 3 -0.242917898697E+04 0.46679E-03 -0.14661E-03 2031 0.522E-02 0.990E-02
DAV: 4 -0.242917857677E+04 0.41020E-03 -0.56776E-04 2157 0.347E-02 0.941E-02
DAV: 5 -0.242917880636E+04 -0.22959E-03 -0.14260E-04 2031 0.164E-02 0.864E-02
DAV: 6 -0.242917943116E+04 -0.62480E-03 -0.74545E-04 2760 0.632E-02 0.713E-02
DAV: 7 -0.242918006081E+04 -0.62965E-03 -0.15694E-03 2382 0.821E-02 0.761E-02
DAV: 8 -0.242918067136E+04 -0.61055E-03 -0.98703E-04 2229 0.710E-02 0.988E-02
DAV: 9 -0.242918140623E+04 -0.73487E-03 -0.49273E-04 2607 0.721E-02 0.125E-01
DAV: 10 -0.242918026163E+04 0.11446E-02 -0.99594E-04 2391 0.108E-01 0.131E-01
DAV: 11 -0.242917946852E+04 0.79311E-03 -0.16237E-03 2373 0.857E-02 0.120E-01
DAV: 12 -0.242917903288E+04 0.43564E-03 -0.13811E-03 2040 0.600E-02 0.109E-01
DAV: 13 -0.242917748306E+04 0.15498E-02 -0.42833E-04 2859 0.900E-02 0.185E-01
DAV: 14 -0.242917942295E+04 -0.19399E-02 -0.65350E-04 2760 0.129E-01 0.743E-02
DAV: 15 -0.242917974972E+04 -0.32677E-03 -0.75225E-04 2004 0.327E-02 0.767E-02
DAV: 16 -0.242917996203E+04 -0.21231E-03 -0.96866E-05 2301 0.278E-02 0.719E-02
DAV: 17 -0.242918008399E+04 -0.12196E-03 -0.81255E-05 1977 0.172E-02 0.712E-02
DAV: 18 -0.242918005051E+04 0.33476E-04 -0.21000E-05 1536 0.586E-03 0.721E-02
DAV: 19 -0.242918009103E+04 -0.40519E-04 -0.19624E-06 1212 0.494E-03 0.690E-02
DAV: 20 -0.242918030602E+04 -0.21499E-03 -0.35691E-05 1914 0.260E-02 0.604E-02
DAV: 21 -0.242918042549E+04 -0.11948E-03 -0.67505E-05 1959 0.149E-02 0.618E-02
DAV: 22 -0.242918037877E+04 0.46721E-04 -0.25938E-05 1770 0.732E-03 0.639E-02
DAV: 23 -0.242918038164E+04 -0.28683E-05 -0.14814E-06 987 0.118E-03
46 F= -.24291804E+04 E0= -.24291915E+04 d E =-.145581E-02
curvature: -2.46 expect dE=-0.165E-01 dE for cont linesearch -0.364E-04
trial: gam= 1.36480 g(F)= 0.670E-02 g(S)= 0.000E+00 ort =-0.754E-03 (trialstep = 0.232E+00)
search vector abs. value= 0.759E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918095769E+04 -0.57892E-03 -0.31566E-01 1704 0.681E-01 0.145E-01
DAV: 2 -0.242918117804E+04 -0.22035E-03 -0.74368E-03 2058 0.103E-01 0.900E-02
DAV: 3 -0.242918091701E+04 0.26103E-03 -0.13010E-03 2040 0.428E-02 0.727E-02
DAV: 4 -0.242918064725E+04 0.26976E-03 -0.51497E-04 2238 0.340E-02 0.562E-02
DAV: 5 -0.242918020485E+04 0.44240E-03 -0.16698E-04 2274 0.406E-02 0.625E-02
DAV: 6 -0.242918077981E+04 -0.57496E-03 -0.25510E-04 2499 0.558E-02 0.486E-02
DAV: 7 -0.242918126580E+04 -0.48599E-03 -0.87509E-04 2454 0.674E-02 0.513E-02
DAV: 8 -0.242918215959E+04 -0.89379E-03 -0.10105E-03 2427 0.103E-01 0.788E-02
DAV: 9 -0.242918144277E+04 0.71682E-03 -0.11095E-03 2103 0.822E-02 0.917E-02
DAV: 10 -0.242918130437E+04 0.13840E-03 -0.53656E-04 2013 0.270E-02 0.653E-02
DAV: 11 -0.242918083279E+04 0.47158E-03 -0.28662E-04 2796 0.612E-02 0.634E-02
DAV: 12 -0.242917998566E+04 0.84713E-03 -0.10171E-03 2535 0.909E-02 0.904E-02
DAV: 13 -0.242918030146E+04 -0.31580E-03 -0.98717E-04 1932 0.335E-02 0.938E-02
DAV: 14 -0.242918084481E+04 -0.54335E-03 -0.36429E-04 2787 0.721E-02 0.582E-02
DAV: 15 -0.242918254955E+04 -0.17047E-02 -0.34054E-03 2913 0.219E-01 0.908E-02
DAV: 16 -0.242918352417E+04 -0.97462E-03 -0.60498E-03 1977 0.734E-02 0.167E-01
DAV: 17 -0.242918410652E+04 -0.58235E-03 -0.22197E-04 2724 0.360E-02 0.192E-01
DAV: 18 -0.242918415195E+04 -0.45433E-04 -0.19493E-04 1977 0.140E-02 0.207E-01
DAV: 19 -0.242918426854E+04 -0.11658E-03 -0.26657E-06 1347 0.624E-03 0.209E-01
DAV: 20 -0.242918424833E+04 0.20204E-04 -0.26711E-06 1095 0.175E-03 0.208E-01
DAV: 21 -0.242918430675E+04 -0.58414E-04 -0.94958E-07 1176 0.335E-03 0.208E-01
DAV: 22 -0.242918418480E+04 0.12195E-03 -0.50464E-06 1383 0.788E-03 0.212E-01
DAV: 23 -0.242918474370E+04 -0.55890E-03 -0.25881E-04 2229 0.250E-02 0.260E-01
DAV: 24 -0.242918425143E+04 0.49227E-03 -0.60164E-05 2229 0.248E-02 0.258E-01
DAV: 25 -0.242918419771E+04 0.53719E-04 -0.72110E-05 1977 0.134E-02 0.285E-01
DAV: 26 -0.242918423555E+04 -0.37840E-04 -0.21424E-05 1653 0.516E-03 0.293E-01
DAV: 27 -0.242918409221E+04 0.14334E-03 -0.34816E-06 1347 0.795E-03 0.290E-01
DAV: 28 -0.242918426768E+04 -0.17547E-03 -0.20191E-06 1293 0.738E-03 0.297E-01
DAV: 29 -0.242918448367E+04 -0.21598E-03 -0.13122E-05 1563 0.104E-02 0.306E-01
DAV: 30 -0.242918431281E+04 0.17086E-03 -0.43351E-06 1248 0.621E-03 0.298E-01
DAV: 31 -0.242918416387E+04 0.14894E-03 -0.13197E-05 1446 0.653E-03 0.287E-01
DAV: 32 -0.242918398224E+04 0.18163E-03 -0.37522E-05 1842 0.938E-03 0.266E-01
DAV: 33 -0.242918271856E+04 0.12637E-02 -0.44387E-04 2832 0.681E-02 0.195E-01
DAV: 34 -0.242918248916E+04 0.22940E-03 -0.81778E-04 2013 0.325E-02 0.150E-01
DAV: 35 -0.242918231260E+04 0.17656E-03 -0.93918E-05 2112 0.173E-02 0.134E-01
DAV: 36 -0.242918230363E+04 0.89786E-05 -0.32232E-05 1716 0.628E-03
47 F= -.24291823E+04 E0= -.24291922E+04 d E =-.192198E-02
trial-energy change: -0.001922 1 .order -0.001083 -0.001317 -0.000849
step: 0.6537(harm= 0.6537) dis= 0.00406 next Energy= -2429.182237 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918139751E+04 0.91509E-03 -0.10419E+00 1704 0.124E+00 0.267E-01
DAV: 2 -0.242918257871E+04 -0.11812E-02 -0.24518E-02 2049 0.184E-01 0.153E-01
DAV: 3 -0.242918222429E+04 0.35442E-03 -0.38652E-03 2031 0.660E-02 0.113E-01
DAV: 4 -0.242918192699E+04 0.29730E-03 -0.15459E-03 2265 0.405E-02 0.721E-02
DAV: 5 -0.242918145284E+04 0.47415E-03 -0.47965E-04 2085 0.461E-02 0.540E-02
DAV: 6 -0.242918115390E+04 0.29893E-03 -0.46885E-04 2085 0.378E-02 0.568E-02
DAV: 7 -0.242918174500E+04 -0.59109E-03 -0.33003E-04 2463 0.630E-02 0.556E-02
DAV: 8 -0.242918253304E+04 -0.78804E-03 -0.12423E-03 2535 0.105E-01 0.725E-02
DAV: 9 -0.242918234692E+04 0.18611E-03 -0.84590E-04 1995 0.401E-02 0.789E-02
DAV: 10 -0.242918227049E+04 0.76436E-04 -0.12070E-04 2139 0.152E-02 0.733E-02
DAV: 11 -0.242918234843E+04 -0.77941E-04 -0.11948E-05 1518 0.969E-03 0.743E-02
DAV: 12 -0.242918164961E+04 0.69881E-03 -0.38571E-04 2787 0.866E-02 0.796E-02
DAV: 13 -0.242918268941E+04 -0.10398E-02 -0.59175E-04 2859 0.125E-01 0.751E-02
DAV: 14 -0.242918293374E+04 -0.24433E-03 -0.68300E-04 2004 0.252E-02 0.911E-02
DAV: 15 -0.242918327535E+04 -0.34161E-03 -0.81553E-05 2211 0.327E-02 0.100E-01
DAV: 16 -0.242917959443E+04 0.36809E-02 -0.34149E-03 2823 0.294E-01 0.160E-01
DAV: 17 -0.242916786219E+04 0.11732E-01 -0.14051E-02 2418 0.270E-01 0.500E-01
DAV: 18 -0.242916657236E+04 0.12898E-02 -0.99381E-03 1941 0.956E-02 0.466E-01
DAV: 19 -0.242917512499E+04 -0.85526E-02 -0.83816E-03 2598 0.156E-01 0.288E-01
DAV: 20 -0.242917662753E+04 -0.15025E-02 -0.25111E-03 1959 0.460E-02 0.271E-01
DAV: 21 -0.242917675223E+04 -0.12470E-03 -0.10999E-04 2022 0.104E-02 0.272E-01
DAV: 22 -0.242917341598E+04 0.33363E-02 -0.62607E-04 2643 0.722E-02 0.386E-01
DAV: 23 -0.242917227163E+04 0.11444E-02 -0.66822E-04 2004 0.279E-02 0.400E-01
DAV: 24 -0.242917241650E+04 -0.14487E-03 -0.64402E-05 1833 0.876E-03 0.395E-01
DAV: 25 -0.242917263229E+04 -0.21579E-03 -0.87481E-06 1320 0.588E-03 0.391E-01
DAV: 26 -0.242917292444E+04 -0.29215E-03 -0.23642E-05 1554 0.820E-03 0.388E-01
DAV: 27 -0.242917501845E+04 -0.20940E-02 -0.43236E-04 2715 0.464E-02 0.326E-01
DAV: 28 -0.242917803861E+04 -0.30202E-02 -0.73963E-04 2427 0.828E-02 0.201E-01
DAV: 29 -0.242917845202E+04 -0.41341E-03 -0.67070E-04 2013 0.304E-02 0.199E-01
DAV: 30 -0.242917842004E+04 0.31978E-04 -0.90500E-05 1977 0.110E-02 0.200E-01
DAV: 31 -0.242917832044E+04 0.99601E-04 -0.19772E-05 1401 0.674E-03 0.203E-01
DAV: 32 -0.242917892903E+04 -0.60860E-03 -0.49818E-05 1986 0.191E-02 0.174E-01
DAV: 33 -0.242918067965E+04 -0.17506E-02 -0.50395E-04 2355 0.778E-02 0.126E-01
DAV: 34 -0.242918120867E+04 -0.52902E-03 -0.65671E-04 2013 0.375E-02 0.120E-01
DAV: 35 -0.242918142244E+04 -0.21377E-03 -0.32327E-04 2067 0.284E-02 0.101E-01
DAV: 36 -0.242918148319E+04 -0.60747E-04 -0.45448E-05 1635 0.786E-03 0.985E-02
DAV: 37 -0.242918142808E+04 0.55110E-04 -0.22452E-06 1356 0.866E-03 0.102E-01
DAV: 38 -0.242918172302E+04 -0.29494E-03 -0.73670E-05 2013 0.222E-02 0.125E-01
DAV: 39 -0.242918185473E+04 -0.13171E-03 -0.49224E-05 1923 0.134E-02 0.130E-01
DAV: 40 -0.242918188299E+04 -0.28259E-04 -0.28127E-05 1716 0.606E-03 0.126E-01
DAV: 41 -0.242918191328E+04 -0.30290E-04 -0.10883E-06 1275 0.488E-03 0.125E-01
DAV: 42 -0.242918191625E+04 -0.29631E-05 -0.38634E-06 996 0.190E-03
48 F= -.24291819E+04 E0= -.24291951E+04 d E =-.153460E-02
curvature: -4.37 expect dE=-0.311E-01 dE for cont linesearch -0.445E-06
trial: gam= 0.72392 g(F)= 0.712E-02 g(S)= 0.000E+00 ort =-0.879E-04 (trialstep = 0.316E+00)
search vector abs. value= 0.468E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918303371E+04 -0.11204E-02 -0.36438E-01 1704 0.734E-01 0.199E-01
DAV: 2 -0.242918316991E+04 -0.13620E-03 -0.89540E-03 2004 0.108E-01 0.990E-02
DAV: 3 -0.242918260000E+04 0.56991E-03 -0.40405E-04 2094 0.460E-02 0.892E-02
DAV: 4 -0.242918223286E+04 0.36714E-03 -0.56527E-04 2076 0.345E-02 0.886E-02
DAV: 5 -0.242918258533E+04 -0.35247E-03 -0.17983E-04 2103 0.242E-02 0.857E-02
DAV: 6 -0.242918309603E+04 -0.51070E-03 -0.74278E-04 2454 0.573E-02 0.599E-02
DAV: 7 -0.242918391606E+04 -0.82003E-03 -0.11140E-03 2418 0.990E-02 0.682E-02
DAV: 8 -0.242918427581E+04 -0.35975E-03 -0.16733E-03 2022 0.438E-02 0.988E-02
DAV: 9 -0.242918415336E+04 0.12245E-03 -0.51414E-05 2013 0.141E-02 0.959E-02
DAV: 10 -0.242918427941E+04 -0.12604E-03 -0.60999E-05 1770 0.120E-02 0.117E-01
DAV: 11 -0.242918433184E+04 -0.52434E-04 -0.17821E-04 2031 0.145E-02 0.155E-01
DAV: 12 -0.242918420291E+04 0.12893E-03 -0.34359E-04 2058 0.467E-02 0.225E-01
DAV: 13 -0.242918269274E+04 0.15102E-02 -0.10636E-03 2373 0.135E-01 0.324E-01
DAV: 14 -0.242918401979E+04 -0.13270E-02 -0.10150E-03 2256 0.138E-01 0.181E-01
DAV: 15 -0.242918397712E+04 0.42665E-04 -0.35971E-04 1986 0.142E-02 0.154E-01
DAV: 16 -0.242918460740E+04 -0.63027E-03 -0.44126E-04 2346 0.820E-02 0.977E-02
DAV: 17 -0.242918714794E+04 -0.25405E-02 -0.21870E-03 2400 0.174E-01 0.129E-01
DAV: 18 -0.242918766951E+04 -0.52157E-03 -0.32182E-03 1941 0.466E-02 0.170E-01
DAV: 19 -0.242918791995E+04 -0.25044E-03 -0.62558E-05 2004 0.137E-02 0.162E-01
DAV: 20 -0.242918779567E+04 0.12428E-03 -0.34981E-04 1977 0.203E-02 0.197E-01
DAV: 21 -0.242918770164E+04 0.94038E-04 -0.19566E-05 1671 0.677E-03 0.199E-01
DAV: 22 -0.242918815671E+04 -0.45507E-03 -0.19303E-05 1734 0.190E-02 0.209E-01
DAV: 23 -0.242918762713E+04 0.52958E-03 -0.47858E-05 2013 0.277E-02 0.222E-01
DAV: 24 -0.242918667875E+04 0.94838E-03 -0.17652E-04 2463 0.462E-02 0.202E-01
DAV: 25 -0.242918702044E+04 -0.34168E-03 -0.12772E-04 1968 0.174E-02 0.199E-01
DAV: 26 -0.242918681028E+04 0.21016E-03 -0.14008E-05 1509 0.117E-02 0.198E-01
DAV: 27 -0.242918689626E+04 -0.85977E-04 -0.93005E-06 1158 0.477E-03 0.197E-01
DAV: 28 -0.242918689782E+04 -0.15650E-05 -0.22402E-06 924 0.138E-03
49 F= -.24291869E+04 E0= -.24291957E+04 d E =-.498157E-02
trial-energy change: -0.004982 1 .order -0.001732 -0.002233 -0.001230
step: 0.7045(harm= 0.7045) dis= 0.00366 next Energy= -2429.184403 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918656740E+04 0.32885E-03 -0.54835E-01 1704 0.899E-01 0.272E-01
DAV: 2 -0.242918585309E+04 0.71431E-03 -0.16679E-02 2103 0.174E-01 0.170E-01
DAV: 3 -0.242918534205E+04 0.51104E-03 -0.71364E-03 2022 0.881E-02 0.128E-01
DAV: 4 -0.242918479262E+04 0.54943E-03 -0.17570E-03 2112 0.521E-02 0.685E-02
DAV: 5 -0.242918411385E+04 0.67877E-03 -0.45997E-04 2112 0.602E-02 0.508E-02
DAV: 6 -0.242918340194E+04 0.71192E-03 -0.65662E-04 2274 0.709E-02 0.638E-02
DAV: 7 -0.242918471244E+04 -0.13105E-02 -0.89765E-04 2517 0.128E-01 0.566E-02
DAV: 8 -0.242918548639E+04 -0.77396E-03 -0.17795E-03 2238 0.714E-02 0.865E-02
DAV: 9 -0.242918505412E+04 0.43227E-03 -0.49665E-04 2094 0.438E-02 0.909E-02
DAV: 10 -0.242918479053E+04 0.26359E-03 -0.30631E-04 2121 0.330E-02 0.731E-02
DAV: 11 -0.242918220340E+04 0.25871E-02 -0.22741E-03 3075 0.218E-01 0.165E-01
DAV: 12 -0.242918216443E+04 0.38962E-04 -0.50508E-03 1941 0.641E-02 0.184E-01
DAV: 13 -0.242918207095E+04 0.93484E-04 -0.21545E-04 2112 0.169E-02 0.200E-01
DAV: 14 -0.242917909561E+04 0.29753E-02 -0.47390E-04 2733 0.955E-02 0.321E-01
DAV: 15 -0.242917868734E+04 0.40826E-03 -0.73278E-04 1941 0.222E-02 0.317E-01
DAV: 16 -0.242917996914E+04 -0.12818E-02 -0.10783E-04 2085 0.368E-02 0.262E-01
DAV: 17 -0.242917999066E+04 -0.21519E-04 -0.19424E-04 1914 0.180E-02 0.254E-01
DAV: 18 -0.242918077017E+04 -0.77952E-03 -0.64491E-05 2328 0.315E-02 0.216E-01
DAV: 19 -0.242918187251E+04 -0.11023E-02 -0.15857E-04 2580 0.568E-02 0.168E-01
DAV: 20 -0.242918360036E+04 -0.17278E-02 -0.77102E-04 2553 0.127E-01 0.127E-01
DAV: 21 -0.242918435297E+04 -0.75261E-03 -0.28164E-03 2058 0.738E-02 0.109E-01
DAV: 22 -0.242918431535E+04 0.37617E-04 -0.53973E-04 1968 0.258E-02 0.110E-01
DAV: 23 -0.242918435037E+04 -0.35017E-04 -0.14558E-05 1419 0.479E-03 0.109E-01
DAV: 24 -0.242918440513E+04 -0.54756E-04 -0.48559E-07 1293 0.507E-03 0.110E-01
DAV: 25 -0.242918484249E+04 -0.43736E-03 -0.62941E-05 2229 0.413E-02 0.118E-01
DAV: 26 -0.242918511662E+04 -0.27413E-03 -0.19936E-04 2022 0.248E-02 0.123E-01
DAV: 27 -0.242918468238E+04 0.43425E-03 -0.12769E-04 2130 0.385E-02 0.118E-01
DAV: 28 -0.242918449126E+04 0.19112E-03 -0.33955E-04 2040 0.195E-02 0.124E-01
DAV: 29 -0.242918468682E+04 -0.19556E-03 -0.13602E-04 2526 0.265E-02 0.129E-01
DAV: 30 -0.242918488742E+04 -0.20060E-03 -0.16155E-04 2175 0.226E-02 0.141E-01
DAV: 31 -0.242918497860E+04 -0.91177E-04 -0.58922E-05 1995 0.113E-02 0.151E-01
DAV: 32 -0.242918480463E+04 0.17397E-03 -0.11668E-05 1617 0.154E-02 0.140E-01
DAV: 33 -0.242918424868E+04 0.55595E-03 -0.10471E-03 2715 0.722E-02 0.113E-01
DAV: 34 -0.242918357639E+04 0.67229E-03 -0.39405E-04 2247 0.643E-02 0.119E-01
DAV: 35 -0.242918271026E+04 0.86613E-03 -0.86565E-04 2301 0.714E-02 0.137E-01
DAV: 36 -0.242918221588E+04 0.49438E-03 -0.82649E-04 2031 0.424E-02 0.157E-01
DAV: 37 -0.242918216559E+04 0.50280E-04 -0.69831E-05 1815 0.779E-03 0.158E-01
DAV: 38 -0.242918216333E+04 0.22606E-05 -0.29166E-06 1059 0.238E-03
50 F= -.24291822E+04 E0= -.24292008E+04 d E =-.247089E-03
curvature: -2.33 expect dE=-0.246E-01 dE for cont linesearch -0.103E-03
ZBRENT: interpolating
opt : 0.5997 next Energy= -2429.182239 (dE=-0.323E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918208131E+04 0.84289E-04 -0.40028E-02 1716 0.243E-01 0.168E-01
DAV: 2 -0.242917924813E+04 0.28332E-02 -0.37384E-03 2436 0.945E-02 0.224E-01
DAV: 3 -0.242918086485E+04 -0.16167E-02 -0.97473E-04 2067 0.461E-02 0.199E-01
DAV: 4 -0.242918272337E+04 -0.18585E-02 -0.60780E-03 2778 0.102E-01 0.121E-01
DAV: 5 -0.242918390957E+04 -0.11862E-02 -0.32345E-03 2139 0.920E-02 0.118E-01
DAV: 6 -0.242918440692E+04 -0.49734E-03 -0.11246E-03 2094 0.489E-02 0.128E-01
DAV: 7 -0.242918460414E+04 -0.19723E-03 -0.12441E-04 2058 0.216E-02 0.126E-01
DAV: 8 -0.242918457719E+04 0.26959E-04 -0.57685E-05 1869 0.817E-03 0.133E-01
DAV: 9 -0.242918441528E+04 0.16190E-03 -0.56525E-06 1536 0.164E-02 0.138E-01
DAV: 10 -0.242918504810E+04 -0.63282E-03 -0.71809E-05 2436 0.703E-02 0.135E-01
DAV: 11 -0.242918730483E+04 -0.22567E-02 -0.25638E-03 2733 0.182E-01 0.191E-01
DAV: 12 -0.242918784701E+04 -0.54218E-03 -0.37333E-03 1923 0.504E-02 0.247E-01
DAV: 13 -0.242918755675E+04 0.29025E-03 -0.52189E-05 1986 0.151E-02 0.244E-01
DAV: 14 -0.242918732545E+04 0.23130E-03 -0.13105E-04 2040 0.267E-02 0.266E-01
DAV: 15 -0.242918875639E+04 -0.14309E-02 -0.59529E-04 2832 0.517E-02 0.330E-01
DAV: 16 -0.242918926363E+04 -0.50724E-03 -0.44013E-04 2022 0.279E-02 0.361E-01
DAV: 17 -0.242918900660E+04 0.25703E-03 -0.81676E-05 2076 0.165E-02 0.370E-01
DAV: 18 -0.242918777431E+04 0.12323E-02 -0.53679E-04 2202 0.396E-02 0.313E-01
DAV: 19 -0.242918706670E+04 0.70762E-03 -0.10493E-03 1932 0.368E-02 0.236E-01
DAV: 20 -0.242918718870E+04 -0.12200E-03 -0.44970E-05 1716 0.834E-03 0.241E-01
DAV: 21 -0.242918659272E+04 0.59597E-03 -0.17193E-04 2490 0.265E-02 0.210E-01
DAV: 22 -0.242918669327E+04 -0.10055E-03 -0.53510E-05 1815 0.742E-03 0.209E-01
DAV: 23 -0.242918675045E+04 -0.57186E-04 -0.11482E-04 1977 0.124E-02 0.236E-01
DAV: 24 -0.242918727899E+04 -0.52854E-03 -0.27719E-04 2004 0.222E-02 0.277E-01
DAV: 25 -0.242918667907E+04 0.59991E-03 -0.12391E-04 2445 0.256E-02 0.255E-01
DAV: 26 -0.242918658249E+04 0.96581E-04 -0.10847E-04 1977 0.136E-02 0.248E-01
DAV: 27 -0.242918624944E+04 0.33306E-03 -0.20696E-05 1779 0.199E-02 0.238E-01
DAV: 28 -0.242918830543E+04 -0.20560E-02 -0.29513E-03 2778 0.105E-01 0.377E-01
DAV: 29 -0.242918799697E+04 0.30847E-03 -0.10686E-03 2040 0.418E-02 0.394E-01
DAV: 30 -0.242918779659E+04 0.20038E-03 -0.18989E-04 2310 0.268E-02 0.400E-01
DAV: 31 -0.242918679766E+04 0.99892E-03 -0.69104E-04 2004 0.328E-02 0.326E-01
DAV: 32 -0.242918643331E+04 0.36435E-03 -0.14599E-04 2022 0.193E-02 0.299E-01
DAV: 33 -0.242918572403E+04 0.70928E-03 -0.14955E-04 2373 0.399E-02 0.271E-01
DAV: 34 -0.242918525367E+04 0.47036E-03 -0.41419E-04 2364 0.389E-02 0.243E-01
DAV: 35 -0.242918483583E+04 0.41784E-03 -0.36564E-04 2130 0.321E-02 0.208E-01
DAV: 36 -0.242918472246E+04 0.11337E-03 -0.70342E-05 1959 0.136E-02 0.200E-01
DAV: 37 -0.242918447949E+04 0.24297E-03 -0.53765E-05 2094 0.180E-02 0.189E-01
DAV: 38 -0.242918453828E+04 -0.58785E-04 -0.60091E-05 2013 0.109E-02 0.177E-01
DAV: 39 -0.242918455166E+04 -0.13382E-04 -0.51958E-06 1221 0.296E-03 0.176E-01
DAV: 40 -0.242918469405E+04 -0.14239E-03 -0.57793E-06 1527 0.173E-02 0.170E-01
DAV: 41 -0.242918465851E+04 0.35540E-04 -0.12985E-05 1518 0.719E-03 0.177E-01
DAV: 42 -0.242918464184E+04 0.16669E-04 -0.16763E-06 1005 0.174E-03 0.177E-01
DAV: 43 -0.242918467213E+04 -0.30296E-04 -0.52677E-07 924 0.288E-03 0.176E-01
DAV: 44 -0.242918483543E+04 -0.16330E-03 -0.12465E-05 1527 0.119E-02 0.182E-01
DAV: 45 -0.242918486201E+04 -0.26576E-04 -0.28090E-05 1689 0.496E-03 0.190E-01
DAV: 46 -0.242918497214E+04 -0.11013E-03 -0.22293E-06 1473 0.107E-02 0.189E-01
DAV: 47 -0.242918430986E+04 0.66228E-03 -0.77893E-05 2328 0.534E-02 0.183E-01
DAV: 48 -0.242918430403E+04 0.58233E-05 -0.21335E-04 1914 0.114E-02 0.169E-01
DAV: 49 -0.242918429120E+04 0.12830E-04 -0.34666E-06 1437 0.444E-03 0.173E-01
DAV: 50 -0.242918381710E+04 0.47411E-03 -0.71224E-05 2220 0.395E-02 0.177E-01
DAV: 51 -0.242918380840E+04 0.87005E-05 -0.13806E-04 1878 0.918E-03 0.167E-01
DAV: 52 -0.242918361046E+04 0.19794E-03 -0.19758E-04 2157 0.385E-02 0.231E-01
DAV: 53 -0.242918312449E+04 0.48597E-03 -0.17482E-04 2112 0.271E-02 0.235E-01
DAV: 54 -0.242918331366E+04 -0.18917E-03 -0.73866E-05 1914 0.116E-02 0.226E-01
DAV: 55 -0.242918331600E+04 -0.23409E-05 -0.50156E-06 1149 0.217E-03
51 F= -.24291833E+04 E0= -.24292001E+04 d E =-.139976E-02
curvature: -1.70 expect dE=-0.123E-01 dE for cont linesearch -0.140E-05
trial: gam= 1.12883 g(F)= 0.720E-02 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.664E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918414103E+04 -0.82737E-03 -0.34286E-01 1704 0.712E-01 0.265E-01
DAV: 2 -0.242918202886E+04 0.21122E-02 -0.12157E-02 2220 0.156E-01 0.225E-01
DAV: 3 -0.242917989538E+04 0.21335E-02 -0.47176E-03 2013 0.884E-02 0.270E-01
DAV: 4 -0.242918125879E+04 -0.13634E-02 -0.13191E-03 2094 0.417E-02 0.233E-01
DAV: 5 -0.242918346505E+04 -0.22063E-02 -0.17886E-03 2769 0.109E-01 0.117E-01
DAV: 6 -0.242918452511E+04 -0.10601E-02 -0.38613E-03 2049 0.892E-02 0.108E-01
DAV: 7 -0.242918496686E+04 -0.44174E-03 -0.70360E-04 2103 0.492E-02 0.933E-02
DAV: 8 -0.242918540901E+04 -0.44216E-03 -0.16616E-04 2418 0.520E-02 0.803E-02
DAV: 9 -0.242918604837E+04 -0.63936E-03 -0.36789E-04 2265 0.749E-02 0.781E-02
DAV: 10 -0.242918645199E+04 -0.40362E-03 -0.95559E-04 2022 0.434E-02 0.993E-02
DAV: 11 -0.242918598246E+04 0.46953E-03 -0.27013E-04 2094 0.453E-02 0.106E-01
DAV: 12 -0.242918572635E+04 0.25611E-03 -0.24293E-04 2139 0.291E-02 0.993E-02
DAV: 13 -0.242918477760E+04 0.94875E-03 -0.26733E-04 2625 0.962E-02 0.111E-01
DAV: 14 -0.242918076911E+04 0.40085E-02 -0.25840E-03 2454 0.194E-01 0.292E-01
DAV: 15 -0.242918132879E+04 -0.55968E-03 -0.40821E-03 1914 0.533E-02 0.234E-01
DAV: 16 -0.242918129871E+04 0.30088E-04 -0.60839E-05 2013 0.746E-03 0.235E-01
DAV: 17 -0.242918140936E+04 -0.11066E-03 -0.18640E-06 1176 0.419E-03 0.230E-01
DAV: 18 -0.242918308615E+04 -0.16768E-02 -0.47462E-04 2814 0.706E-02 0.155E-01
DAV: 19 -0.242918390058E+04 -0.81443E-03 -0.68902E-04 2310 0.483E-02 0.133E-01
DAV: 20 -0.242918416557E+04 -0.26500E-03 -0.32019E-04 2076 0.238E-02 0.131E-01
DAV: 21 -0.242918434561E+04 -0.18004E-03 -0.16161E-05 1707 0.142E-02 0.123E-01
DAV: 22 -0.242918462266E+04 -0.27705E-03 -0.46283E-05 2076 0.248E-02 0.112E-01
DAV: 23 -0.242918485081E+04 -0.22815E-03 -0.99307E-05 2193 0.239E-02 0.109E-01
DAV: 24 -0.242918493304E+04 -0.82230E-04 -0.83654E-05 2013 0.123E-02 0.112E-01
DAV: 25 -0.242918506044E+04 -0.12740E-03 -0.36072E-06 1527 0.139E-02 0.108E-01
DAV: 26 -0.242918523365E+04 -0.17320E-03 -0.45846E-05 1914 0.198E-02 0.105E-01
DAV: 27 -0.242918532594E+04 -0.92297E-04 -0.63520E-05 1977 0.125E-02 0.110E-01
DAV: 28 -0.242918531964E+04 0.63001E-05 -0.17975E-05 1275 0.426E-03
52 F= -.24291853E+04 E0= -.24291975E+04 d E =-.200364E-02
trial-energy change: -0.002004 1 .order -0.001316 -0.001834 -0.000798
step: 0.2996(harm= 0.4656) dis= 0.00196 next Energy= -2429.185377 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918544906E+04 -0.12312E-03 -0.66487E-03 1734 0.993E-02 0.114E-01
DAV: 2 -0.242918487747E+04 0.57159E-03 -0.14086E-03 2787 0.641E-02 0.738E-02
DAV: 3 -0.242918453249E+04 0.34499E-03 -0.14173E-03 2067 0.487E-02 0.796E-02
DAV: 4 -0.242918422968E+04 0.30280E-03 -0.41754E-04 2139 0.301E-02 0.741E-02
DAV: 5 -0.242918470546E+04 -0.47578E-03 -0.15740E-04 2283 0.356E-02 0.636E-02
DAV: 6 -0.242918565036E+04 -0.94490E-03 -0.15190E-03 2787 0.126E-01 0.613E-02
DAV: 7 -0.242918597240E+04 -0.32203E-03 -0.19729E-03 1941 0.394E-02 0.844E-02
DAV: 8 -0.242918592372E+04 0.48674E-04 -0.18238E-04 2040 0.155E-02 0.105E-01
DAV: 9 -0.242918538298E+04 0.54075E-03 -0.15099E-04 2328 0.610E-02 0.127E-01
DAV: 10 -0.242918445207E+04 0.93091E-03 -0.74105E-04 2274 0.924E-02 0.189E-01
DAV: 11 -0.242918441011E+04 0.41960E-04 -0.95945E-04 1977 0.299E-02 0.186E-01
DAV: 12 -0.242918475866E+04 -0.34855E-03 -0.10430E-04 2058 0.329E-02 0.149E-01
DAV: 13 -0.242918563914E+04 -0.88048E-03 -0.54009E-04 2382 0.114E-01 0.980E-02
DAV: 14 -0.242918641706E+04 -0.77792E-03 -0.16270E-03 2202 0.890E-02 0.977E-02
DAV: 15 -0.242918649124E+04 -0.74174E-04 -0.10296E-03 1923 0.300E-02 0.129E-01
DAV: 16 -0.242918629683E+04 0.19441E-03 -0.89151E-06 1518 0.190E-02 0.129E-01
DAV: 17 -0.242918619520E+04 0.10162E-03 -0.42571E-05 1860 0.120E-02 0.128E-01
DAV: 18 -0.242918598003E+04 0.21517E-03 -0.54073E-06 1563 0.239E-02 0.132E-01
DAV: 19 -0.242918536611E+04 0.61393E-03 -0.30319E-04 2409 0.767E-02 0.168E-01
DAV: 20 -0.242918532771E+04 0.38393E-04 -0.53754E-04 1977 0.214E-02 0.160E-01
DAV: 21 -0.242918532519E+04 0.25259E-05 -0.30901E-05 1779 0.571E-03
53 F= -.24291853E+04 E0= -.24291982E+04 d E =-.200919E-02
curvature: -0.73 expect dE=-0.341E-02 dE for cont linesearch -0.878E-04
ZBRENT: increasing intervall
opt : 0.3728 next Energy= -2429.185517 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918545719E+04 -0.12948E-03 -0.26570E-02 1704 0.198E-01 0.160E-01
DAV: 2 -0.242918470651E+04 0.75068E-03 -0.26663E-03 2544 0.786E-02 0.105E-01
DAV: 3 -0.242918418523E+04 0.52128E-03 -0.24015E-03 2040 0.600E-02 0.114E-01
DAV: 4 -0.242918365425E+04 0.53098E-03 -0.73237E-04 2166 0.379E-02 0.109E-01
DAV: 5 -0.242918441631E+04 -0.76207E-03 -0.24079E-04 2310 0.440E-02 0.792E-02
DAV: 6 -0.242918528787E+04 -0.87156E-03 -0.15913E-03 2634 0.107E-01 0.590E-02
DAV: 7 -0.242918586589E+04 -0.57802E-03 -0.20987E-03 2049 0.684E-02 0.842E-02
DAV: 8 -0.242918615634E+04 -0.29045E-03 -0.32839E-04 2094 0.362E-02 0.844E-02
DAV: 9 -0.242918646026E+04 -0.30392E-03 -0.11803E-04 2166 0.326E-02 0.904E-02
DAV: 10 -0.242918480669E+04 0.16536E-02 -0.11666E-03 2481 0.162E-01 0.128E-01
DAV: 11 -0.242918415856E+04 0.64812E-03 -0.24124E-03 2031 0.689E-02 0.139E-01
DAV: 12 -0.242918004730E+04 0.41113E-02 -0.95471E-04 2751 0.153E-01 0.343E-01
DAV: 13 -0.242918424937E+04 -0.42021E-02 -0.22843E-03 2427 0.167E-01 0.887E-02
DAV: 14 -0.242918480459E+04 -0.55523E-03 -0.78762E-04 2004 0.354E-02 0.857E-02
DAV: 15 -0.242918518101E+04 -0.37642E-03 -0.11081E-04 2418 0.413E-02 0.707E-02
DAV: 16 -0.242918546804E+04 -0.28703E-03 -0.17596E-04 2121 0.375E-02 0.618E-02
DAV: 17 -0.242918565706E+04 -0.18901E-03 -0.21144E-04 2058 0.263E-02 0.676E-02
DAV: 18 -0.242918572187E+04 -0.64810E-04 -0.40105E-05 1743 0.101E-02 0.689E-02
DAV: 19 -0.242918572896E+04 -0.70893E-05 -0.87948E-06 1149 0.322E-03
54 F= -.24291857E+04 E0= -.24291971E+04 d E =-.241296E-02
curvature: -1.59 expect dE=-0.908E-02 dE for cont linesearch -0.575E-04
ZBRENT: increasing intervall
opt : 0.5192 next Energy= -2429.185768 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918571857E+04 0.32933E-05 -0.10630E-01 1704 0.396E-01 0.103E-01
DAV: 2 -0.242918558554E+04 0.13304E-03 -0.27203E-03 2148 0.704E-02 0.711E-02
DAV: 3 -0.242918539203E+04 0.19351E-03 -0.98304E-04 2013 0.393E-02 0.590E-02
DAV: 4 -0.242918517444E+04 0.21758E-03 -0.30106E-04 2292 0.294E-02 0.469E-02
DAV: 5 -0.242918496486E+04 0.20959E-03 -0.13356E-04 2013 0.249E-02 0.494E-02
DAV: 6 -0.242918549205E+04 -0.52720E-03 -0.23027E-04 2463 0.644E-02 0.432E-02
DAV: 7 -0.242918599018E+04 -0.49813E-03 -0.10785E-03 2409 0.743E-02 0.514E-02
DAV: 8 -0.242918649744E+04 -0.50726E-03 -0.10499E-03 2175 0.606E-02 0.748E-02
DAV: 9 -0.242918640679E+04 0.90653E-04 -0.45385E-04 1959 0.236E-02 0.835E-02
DAV: 10 -0.242918694575E+04 -0.53897E-03 -0.89353E-05 2418 0.483E-02 0.900E-02
DAV: 11 -0.242918764270E+04 -0.69695E-03 -0.45607E-04 2229 0.513E-02 0.116E-01
DAV: 12 -0.242918802634E+04 -0.38363E-03 -0.75788E-04 2031 0.345E-02 0.144E-01
DAV: 13 -0.242918613647E+04 0.18899E-02 -0.17091E-03 3084 0.163E-01 0.173E-01
DAV: 14 -0.242918536045E+04 0.77602E-03 -0.38938E-03 2310 0.121E-01 0.136E-01
DAV: 15 -0.242918565780E+04 -0.29735E-03 -0.19335E-03 1914 0.422E-02 0.181E-01
DAV: 16 -0.242918566698E+04 -0.91711E-05 -0.32866E-05 1860 0.569E-03
55 F= -.24291857E+04 E0= -.24291982E+04 d E =-.235097E-02
curvature: -1.08 expect dE=-0.838E-02 dE for cont linesearch -0.741E-06
trial: gam= 0.93323 g(F)= 0.776E-02 g(S)= 0.000E+00 ort =-0.213E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.652E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918655900E+04 -0.90119E-03 -0.51271E-01 1704 0.873E-01 0.263E-01
DAV: 2 -0.242918698515E+04 -0.42615E-03 -0.11925E-02 2004 0.126E-01 0.127E-01
DAV: 3 -0.242918640000E+04 0.58515E-03 -0.71348E-04 2103 0.524E-02 0.891E-02
DAV: 4 -0.242918553746E+04 0.86254E-03 -0.72210E-04 2346 0.646E-02 0.102E-01
DAV: 5 -0.242918655498E+04 -0.10175E-02 -0.67670E-04 2229 0.657E-02 0.863E-02
DAV: 6 -0.242918686858E+04 -0.31360E-03 -0.14587E-03 2283 0.432E-02 0.664E-02
DAV: 7 -0.242918732333E+04 -0.45475E-03 -0.60241E-04 2445 0.616E-02 0.567E-02
DAV: 8 -0.242918784433E+04 -0.52100E-03 -0.70904E-04 2256 0.636E-02 0.751E-02
DAV: 9 -0.242918815574E+04 -0.31141E-03 -0.70927E-04 2040 0.368E-02 0.102E-01
DAV: 10 -0.242918820151E+04 -0.45765E-04 -0.46710E-05 1788 0.827E-03 0.102E-01
DAV: 11 -0.242918815952E+04 0.41988E-04 -0.66545E-06 1293 0.491E-03 0.106E-01
DAV: 12 -0.242918648534E+04 0.16742E-02 -0.10910E-03 2589 0.157E-01 0.160E-01
DAV: 13 -0.242918761879E+04 -0.11334E-02 -0.36038E-04 2283 0.104E-01 0.994E-02
DAV: 14 -0.242918819451E+04 -0.57572E-03 -0.53616E-04 2616 0.593E-02 0.108E-01
DAV: 15 -0.242918927681E+04 -0.10823E-02 -0.78590E-04 2427 0.936E-02 0.127E-01
DAV: 16 -0.242919018798E+04 -0.91116E-03 -0.13241E-03 2058 0.625E-02 0.162E-01
DAV: 17 -0.242919017699E+04 0.10981E-04 -0.46310E-04 1914 0.207E-02 0.179E-01
DAV: 18 -0.242918995685E+04 0.22015E-03 -0.10045E-05 1464 0.128E-02 0.180E-01
DAV: 19 -0.242918968718E+04 0.26967E-03 -0.51635E-05 1896 0.176E-02 0.181E-01
DAV: 20 -0.242918900258E+04 0.68460E-03 -0.15801E-04 2328 0.489E-02 0.189E-01
DAV: 21 -0.242918831448E+04 0.68810E-03 -0.59829E-04 2193 0.709E-02 0.229E-01
DAV: 22 -0.242918830934E+04 0.51431E-05 -0.76365E-04 2049 0.430E-02 0.286E-01
DAV: 23 -0.242918801345E+04 0.29589E-03 -0.47406E-04 2013 0.304E-02 0.241E-01
DAV: 24 -0.242918797853E+04 0.34921E-04 -0.71093E-05 1932 0.844E-03 0.222E-01
DAV: 25 -0.242918779876E+04 0.17977E-03 -0.17152E-05 1599 0.122E-02 0.207E-01
DAV: 26 -0.242918745616E+04 0.34260E-03 -0.13761E-04 2328 0.300E-02 0.184E-01
DAV: 27 -0.242918719248E+04 0.26369E-03 -0.22392E-04 2346 0.290E-02 0.161E-01
DAV: 28 -0.242918633536E+04 0.85711E-03 -0.21859E-04 2697 0.723E-02 0.156E-01
DAV: 29 -0.242918678283E+04 -0.44746E-03 -0.20408E-04 2139 0.350E-02 0.129E-01
DAV: 30 -0.242918694104E+04 -0.15822E-03 -0.61537E-05 2094 0.177E-02 0.115E-01
DAV: 31 -0.242918716107E+04 -0.22003E-03 -0.74003E-05 2130 0.286E-02 0.880E-02
DAV: 32 -0.242918803983E+04 -0.87876E-03 -0.62078E-04 2472 0.110E-01 0.682E-02
DAV: 33 -0.242918932604E+04 -0.12862E-02 -0.24867E-03 2346 0.112E-01 0.120E-01
DAV: 34 -0.242918939059E+04 -0.64559E-04 -0.16651E-03 1905 0.384E-02 0.158E-01
DAV: 35 -0.242919003666E+04 -0.64606E-03 -0.68497E-05 2319 0.407E-02 0.162E-01
DAV: 36 -0.242919049471E+04 -0.45805E-03 -0.23156E-04 2103 0.278E-02 0.175E-01
DAV: 37 -0.242919048869E+04 0.60155E-05 -0.12215E-04 1860 0.105E-02 0.186E-01
DAV: 38 -0.242919049378E+04 -0.50938E-05 -0.16315E-06 1041 0.137E-03
56 F= -.24291905E+04 E0= -.24291993E+04 d E =-.482681E-02
trial-energy change: -0.004827 1 .order -0.001813 -0.002375 -0.001251
step: 0.3335(harm= 0.6637) dis= 0.00203 next Energy= -2429.190533 (dE=-0.487E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919061340E+04 -0.12471E-03 -0.19430E-03 1761 0.538E-02 0.187E-01
DAV: 2 -0.242918893089E+04 0.16825E-02 -0.42084E-03 2823 0.112E-01 0.108E-01
DAV: 3 -0.242918852058E+04 0.41031E-03 -0.50404E-03 2040 0.717E-02 0.997E-02
DAV: 4 -0.242918806959E+04 0.45099E-03 -0.10964E-03 2076 0.471E-02 0.500E-02
DAV: 5 -0.242918756902E+04 0.50057E-03 -0.37059E-04 2184 0.529E-02 0.391E-02
DAV: 6 -0.242918647469E+04 0.10943E-02 -0.50609E-04 2535 0.106E-01 0.715E-02
DAV: 7 -0.242918938354E+04 -0.29088E-02 -0.16381E-03 2733 0.289E-01 0.811E-02
DAV: 8 -0.242918788179E+04 0.15017E-02 -0.64794E-04 2796 0.152E-01 0.494E-02
DAV: 9 -0.242918679678E+04 0.10850E-02 -0.16180E-03 2922 0.131E-01 0.704E-02
DAV: 10 -0.242917516932E+04 0.11627E-01 -0.73687E-03 2661 0.333E-01 0.437E-01
DAV: 11 -0.242917774560E+04 -0.25763E-02 -0.10153E-02 1914 0.854E-02 0.373E-01
DAV: 12 -0.242917655107E+04 0.11945E-02 -0.35704E-04 2139 0.257E-02 0.390E-01
DAV: 13 -0.242917758185E+04 -0.10308E-02 -0.16632E-04 1851 0.225E-02 0.372E-01
DAV: 14 -0.242918351035E+04 -0.59285E-02 -0.39939E-03 2733 0.139E-01 0.196E-01
DAV: 15 -0.242918106888E+04 0.24415E-02 -0.68689E-04 2247 0.770E-02 0.307E-01
DAV: 16 -0.242918599128E+04 -0.49224E-02 -0.66013E-03 2832 0.258E-01 0.896E-02
DAV: 17 -0.242918788051E+04 -0.18892E-02 -0.11177E-02 2076 0.174E-01 0.868E-02
DAV: 18 -0.242918907662E+04 -0.11961E-02 -0.52936E-03 2058 0.955E-02 0.124E-01
DAV: 19 -0.242918973016E+04 -0.65354E-03 -0.31416E-04 2553 0.471E-02 0.140E-01
DAV: 20 -0.242918997122E+04 -0.24106E-03 -0.26537E-04 2013 0.216E-02 0.148E-01
DAV: 21 -0.242919008722E+04 -0.11600E-03 -0.30379E-05 1761 0.970E-03 0.149E-01
DAV: 22 -0.242919032087E+04 -0.23366E-03 -0.68104E-06 1473 0.137E-02 0.151E-01
DAV: 23 -0.242919115490E+04 -0.83402E-03 -0.12594E-04 2229 0.432E-02 0.161E-01
DAV: 24 -0.242919073200E+04 0.42290E-03 -0.70681E-05 1959 0.210E-02 0.160E-01
DAV: 25 -0.242919072996E+04 0.20339E-05 -0.13232E-05 1500 0.313E-03
57 F= -.24291907E+04 E0= -.24291995E+04 d E =-.506299E-02
curvature: -0.31 expect dE=-0.208E-02 dE for cont linesearch -0.670E-04
ZBRENT: increasing intervall
opt : 0.3722 next Energy= -2429.190867 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919082265E+04 -0.90652E-04 -0.77628E-03 1734 0.107E-01 0.160E-01
DAV: 2 -0.242918923291E+04 0.15897E-02 -0.33732E-03 2778 0.104E-01 0.973E-02
DAV: 3 -0.242918875851E+04 0.47440E-03 -0.42206E-03 2049 0.693E-02 0.901E-02
DAV: 4 -0.242918825611E+04 0.50240E-03 -0.92697E-04 2121 0.509E-02 0.495E-02
DAV: 5 -0.242918760735E+04 0.64876E-03 -0.38834E-04 2364 0.665E-02 0.391E-02
DAV: 6 -0.242918580907E+04 0.17983E-02 -0.93876E-04 2382 0.144E-01 0.111E-01
DAV: 7 -0.242919021113E+04 -0.44021E-02 -0.23460E-03 2706 0.382E-01 0.996E-02
DAV: 8 -0.242919045563E+04 -0.24450E-03 -0.47821E-03 1959 0.496E-02 0.130E-01
DAV: 9 -0.242919292126E+04 -0.24656E-02 -0.82764E-04 2526 0.109E-01 0.167E-01
DAV: 10 -0.242919010792E+04 0.28133E-02 -0.65120E-04 2409 0.129E-01 0.139E-01
DAV: 11 -0.242918742146E+04 0.26865E-02 -0.27178E-03 2490 0.205E-01 0.142E-01
DAV: 12 -0.242918743191E+04 -0.10451E-04 -0.35824E-03 1995 0.594E-02 0.125E-01
DAV: 13 -0.242918764460E+04 -0.21270E-03 -0.30227E-04 2022 0.258E-02 0.109E-01
DAV: 14 -0.242918763788E+04 0.67209E-05 -0.24451E-05 1554 0.476E-03
58 F= -.24291876E+04 E0= -.24291997E+04 d E =-.197091E-02
curvature: -0.63 expect dE=-0.217E-02 dE for cont linesearch -0.770E-04
ZBRENT: increasing intervall
opt : 0.4495 next Energy= -2429.187783 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918776232E+04 -0.11772E-03 -0.31066E-02 1734 0.215E-01 0.125E-01
DAV: 2 -0.242918716821E+04 0.59411E-03 -0.20861E-03 2544 0.719E-02 0.753E-02
DAV: 3 -0.242918676814E+04 0.40007E-03 -0.16738E-03 2040 0.531E-02 0.824E-02
DAV: 4 -0.242918645809E+04 0.31005E-03 -0.49498E-04 2121 0.304E-02 0.785E-02
DAV: 5 -0.242918702467E+04 -0.56659E-03 -0.15451E-04 2310 0.403E-02 0.695E-02
DAV: 6 -0.242918784611E+04 -0.82144E-03 -0.12278E-03 2580 0.103E-01 0.679E-02
DAV: 7 -0.242918817064E+04 -0.32453E-03 -0.15456E-03 1995 0.398E-02 0.770E-02
DAV: 8 -0.242918813593E+04 0.34707E-04 -0.97213E-05 1986 0.103E-02 0.781E-02
DAV: 9 -0.242918761319E+04 0.52274E-03 -0.98868E-05 2346 0.567E-02 0.851E-02
DAV: 10 -0.242918532890E+04 0.22843E-02 -0.14104E-03 2634 0.159E-01 0.184E-01
DAV: 11 -0.242918716003E+04 -0.18311E-02 -0.11035E-03 2157 0.121E-01 0.652E-02
DAV: 12 -0.242918864991E+04 -0.14899E-02 -0.20379E-03 2868 0.171E-01 0.646E-02
DAV: 13 -0.242918936572E+04 -0.71581E-03 -0.22065E-03 2040 0.541E-02 0.843E-02
DAV: 14 -0.242918946777E+04 -0.10205E-03 -0.30454E-04 1950 0.178E-02 0.897E-02
DAV: 15 -0.242918951483E+04 -0.47059E-04 -0.58954E-06 1419 0.397E-03 0.908E-02
DAV: 16 -0.242918924672E+04 0.26811E-03 -0.16266E-05 1626 0.186E-02 0.889E-02
DAV: 17 -0.242918884965E+04 0.39707E-03 -0.95551E-05 2103 0.308E-02 0.865E-02
DAV: 18 -0.242918843166E+04 0.41800E-03 -0.16383E-04 2229 0.395E-02 0.812E-02
DAV: 19 -0.242918738602E+04 0.10456E-02 -0.45067E-04 2535 0.106E-01 0.862E-02
DAV: 20 -0.242918578468E+04 0.16013E-02 -0.18087E-03 2391 0.128E-01 0.156E-01
DAV: 21 -0.242918702476E+04 -0.12401E-02 -0.17596E-03 2058 0.814E-02 0.663E-02
DAV: 22 -0.242918776052E+04 -0.73576E-03 -0.68835E-04 2652 0.790E-02 0.544E-02
DAV: 23 -0.242918888633E+04 -0.11258E-02 -0.12063E-03 2463 0.125E-01 0.727E-02
DAV: 24 -0.242918898801E+04 -0.10168E-03 -0.16777E-03 1905 0.347E-02 0.877E-02
DAV: 25 -0.242918926534E+04 -0.27733E-03 -0.31849E-05 1941 0.218E-02 0.904E-02
DAV: 26 -0.242918944174E+04 -0.17640E-03 -0.80318E-05 2013 0.147E-02 0.980E-02
DAV: 27 -0.242918977285E+04 -0.33111E-03 -0.13556E-05 1590 0.246E-02 0.104E-01
DAV: 28 -0.242918973394E+04 0.38912E-04 -0.76771E-05 1842 0.801E-03 0.109E-01
DAV: 29 -0.242919004652E+04 -0.31258E-03 -0.13692E-05 1635 0.200E-02 0.114E-01
DAV: 30 -0.242918954605E+04 0.50047E-03 -0.13311E-05 1734 0.319E-02 0.105E-01
DAV: 31 -0.242918947114E+04 0.74912E-04 -0.44240E-05 1806 0.711E-03 0.101E-01
DAV: 32 -0.242918949385E+04 -0.22716E-04 -0.34564E-06 1077 0.292E-03 0.101E-01
DAV: 33 -0.242918903973E+04 0.45412E-03 -0.40813E-05 2040 0.334E-02 0.964E-02
DAV: 34 -0.242918862150E+04 0.41822E-03 -0.18813E-04 2256 0.372E-02 0.896E-02
DAV: 35 -0.242918862022E+04 0.12865E-05 -0.17756E-04 1887 0.117E-02 0.791E-02
DAV: 36 -0.242918862335E+04 -0.31351E-05 -0.21335E-06 1131 0.155E-03
59 F= -.24291886E+04 E0= -.24291988E+04 d E =-.295638E-02
curvature: -1.19 expect dE=-0.556E-02 dE for cont linesearch -0.633E-04
ZBRENT: increasing intervall
opt : 0.6042 next Energy= -2429.188764 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918855338E+04 0.66833E-04 -0.12424E-01 1704 0.430E-01 0.119E-01
DAV: 2 -0.242918824789E+04 0.30549E-03 -0.33153E-03 2175 0.818E-02 0.772E-02
DAV: 3 -0.242918796116E+04 0.28673E-03 -0.14211E-03 2040 0.474E-02 0.665E-02
DAV: 4 -0.242918766342E+04 0.29774E-03 -0.41984E-04 2256 0.353E-02 0.491E-02
DAV: 5 -0.242918719239E+04 0.47103E-03 -0.15745E-04 2310 0.449E-02 0.543E-02
DAV: 6 -0.242918781851E+04 -0.62613E-03 -0.22234E-04 2409 0.617E-02 0.473E-02
DAV: 7 -0.242918842371E+04 -0.60520E-03 -0.99212E-04 2454 0.739E-02 0.569E-02
DAV: 8 -0.242919012337E+04 -0.16997E-02 -0.16633E-03 2544 0.145E-01 0.109E-01
DAV: 9 -0.242918569260E+04 0.44308E-02 -0.53638E-03 2706 0.332E-01 0.145E-01
DAV: 10 -0.242918953558E+04 -0.38430E-02 -0.31859E-04 2994 0.295E-01 0.116E-01
DAV: 11 -0.242919031013E+04 -0.77455E-03 -0.26867E-03 2040 0.468E-02 0.147E-01
DAV: 12 -0.242919250157E+04 -0.21914E-02 -0.74464E-04 2895 0.111E-01 0.185E-01
DAV: 13 -0.242919167371E+04 0.82786E-03 -0.76119E-04 2058 0.444E-02 0.206E-01
DAV: 14 -0.242919531760E+04 -0.36439E-02 -0.91867E-04 2580 0.137E-01 0.255E-01
DAV: 15 -0.242919321089E+04 0.21067E-02 -0.45480E-04 2310 0.716E-02 0.237E-01
DAV: 16 -0.242919161746E+04 0.15934E-02 -0.81200E-04 2715 0.678E-02 0.180E-01
DAV: 17 -0.242918794162E+04 0.36758E-02 -0.34318E-03 2922 0.225E-01 0.976E-02
DAV: 18 -0.242918378609E+04 0.41555E-02 -0.12464E-02 2499 0.298E-01 0.221E-01
DAV: 19 -0.242918532831E+04 -0.15422E-02 -0.11026E-02 1905 0.964E-02 0.187E-01
DAV: 20 -0.242918428209E+04 0.10462E-02 -0.25544E-04 2112 0.306E-02 0.209E-01
DAV: 21 -0.242918637285E+04 -0.20908E-02 -0.75859E-04 2832 0.111E-01 0.106E-01
DAV: 22 -0.242918502360E+04 0.13492E-02 -0.34774E-04 2436 0.764E-02 0.172E-01
DAV: 23 -0.242918101918E+04 0.40044E-02 -0.11904E-03 2796 0.107E-01 0.334E-01
DAV: 24 -0.242918468904E+04 -0.36699E-02 -0.12526E-03 2607 0.103E-01 0.168E-01
DAV: 25 -0.242918551283E+04 -0.82379E-03 -0.86293E-04 2094 0.410E-02 0.142E-01
DAV: 26 -0.242918562992E+04 -0.11709E-03 -0.20377E-04 1914 0.148E-02 0.146E-01
DAV: 27 -0.242918565020E+04 -0.20281E-04 -0.20980E-06 1185 0.161E-03 0.146E-01
DAV: 28 -0.242918569306E+04 -0.42862E-04 -0.11386E-06 1068 0.250E-03 0.144E-01
DAV: 29 -0.242918583922E+04 -0.14615E-03 -0.19109E-06 1437 0.743E-03 0.136E-01
DAV: 30 -0.242918588918E+04 -0.49959E-04 -0.23845E-05 1536 0.513E-03 0.139E-01
DAV: 31 -0.242918613800E+04 -0.24883E-03 -0.39262E-06 1536 0.142E-02 0.126E-01
DAV: 32 -0.242918690886E+04 -0.77085E-03 -0.47244E-04 2643 0.561E-02 0.120E-01
DAV: 33 -0.242918724926E+04 -0.34041E-03 -0.47177E-04 2049 0.321E-02 0.126E-01
DAV: 34 -0.242918716243E+04 0.86829E-04 -0.96802E-05 1977 0.131E-02 0.138E-01
DAV: 35 -0.242918727019E+04 -0.10776E-03 -0.43546E-07 1275 0.841E-03 0.137E-01
DAV: 36 -0.242918747296E+04 -0.20277E-03 -0.37291E-05 1941 0.174E-02 0.139E-01
DAV: 37 -0.242918777444E+04 -0.30148E-03 -0.59603E-05 2193 0.314E-02 0.133E-01
DAV: 38 -0.242918850793E+04 -0.73350E-03 -0.33721E-04 2562 0.805E-02 0.136E-01
DAV: 39 -0.242918931633E+04 -0.80840E-03 -0.10786E-03 2292 0.790E-02 0.148E-01
DAV: 40 -0.242918956866E+04 -0.25233E-03 -0.10401E-03 1950 0.329E-02 0.185E-01
DAV: 41 -0.242918956362E+04 0.50470E-05 -0.18875E-05 1617 0.440E-03
60 F= -.24291896E+04 E0= -.24291992E+04 d E =-.389664E-02
curvature: -2.63 expect dE=-0.186E-01 dE for cont linesearch -0.539E-06
trial: gam= 0.85480 g(F)= 0.705E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.545E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918990240E+04 -0.33373E-03 -0.62791E-01 1704 0.966E-01 0.280E-01
DAV: 2 -0.242918970577E+04 0.19663E-03 -0.18341E-02 2067 0.177E-01 0.162E-01
DAV: 3 -0.242918922512E+04 0.48064E-03 -0.65573E-03 2031 0.872E-02 0.130E-01
DAV: 4 -0.242918865253E+04 0.57259E-03 -0.19286E-03 2238 0.493E-02 0.791E-02
DAV: 5 -0.242918775532E+04 0.89721E-03 -0.39744E-04 2211 0.564E-02 0.894E-02
DAV: 6 -0.242918867679E+04 -0.92147E-03 -0.28543E-04 2355 0.624E-02 0.684E-02
DAV: 7 -0.242918968621E+04 -0.10094E-02 -0.18221E-03 2589 0.944E-02 0.827E-02
DAV: 8 -0.242919132497E+04 -0.16388E-02 -0.22472E-03 2445 0.122E-01 0.134E-01
DAV: 9 -0.242919015194E+04 0.11730E-02 -0.18280E-03 2094 0.890E-02 0.150E-01
DAV: 10 -0.242918947524E+04 0.67670E-03 -0.14291E-03 2400 0.594E-02 0.953E-02
DAV: 11 -0.242918912717E+04 0.34808E-03 -0.11827E-03 2121 0.574E-02 0.858E-02
DAV: 12 -0.242918827125E+04 0.85592E-03 -0.26022E-04 2742 0.713E-02 0.114E-01
DAV: 13 -0.242918812875E+04 0.14250E-03 -0.76776E-04 2013 0.295E-02 0.124E-01
DAV: 14 -0.242918821672E+04 -0.87977E-04 -0.37793E-05 1896 0.872E-03 0.126E-01
DAV: 15 -0.242918832492E+04 -0.10820E-03 -0.92092E-06 1473 0.958E-03 0.121E-01
DAV: 16 -0.242918955056E+04 -0.12256E-02 -0.76854E-04 2994 0.126E-01 0.746E-02
DAV: 17 -0.242919192788E+04 -0.23773E-02 -0.45507E-03 2535 0.182E-01 0.135E-01
DAV: 18 -0.242919375648E+04 -0.18286E-02 -0.53796E-03 2049 0.969E-02 0.213E-01
DAV: 19 -0.242919401843E+04 -0.26196E-03 -0.67267E-04 1995 0.273E-02 0.231E-01
DAV: 20 -0.242919388061E+04 0.13782E-03 -0.99960E-06 1437 0.612E-03 0.230E-01
DAV: 21 -0.242919365001E+04 0.23060E-03 -0.31965E-05 1734 0.104E-02 0.216E-01
DAV: 22 -0.242919329614E+04 0.35387E-03 -0.74020E-06 1545 0.161E-02 0.213E-01
DAV: 23 -0.242919281754E+04 0.47859E-03 -0.10637E-04 2148 0.258E-02 0.224E-01
DAV: 24 -0.242919234037E+04 0.47717E-03 -0.11511E-04 2103 0.255E-02 0.217E-01
DAV: 25 -0.242919223683E+04 0.10354E-03 -0.45385E-04 1905 0.211E-02 0.171E-01
DAV: 26 -0.242919091070E+04 0.13261E-02 -0.23060E-04 2580 0.739E-02 0.149E-01
DAV: 27 -0.242918893629E+04 0.19744E-02 -0.17838E-03 2679 0.141E-01 0.121E-01
DAV: 28 -0.242918795608E+04 0.98021E-03 -0.30683E-03 2076 0.986E-02 0.119E-01
DAV: 29 -0.242918715957E+04 0.79651E-03 -0.14414E-03 2346 0.666E-02 0.142E-01
DAV: 30 -0.242918653099E+04 0.62858E-03 -0.22559E-04 2040 0.334E-02 0.171E-01
DAV: 31 -0.242918646117E+04 0.69819E-04 -0.12494E-04 1932 0.118E-02 0.172E-01
DAV: 32 -0.242918671324E+04 -0.25207E-03 -0.39389E-06 1482 0.107E-02 0.158E-01
DAV: 33 -0.242918691531E+04 -0.20207E-03 -0.33863E-05 1761 0.114E-02 0.152E-01
DAV: 34 -0.242918540721E+04 0.15081E-02 -0.14546E-04 2382 0.561E-02 0.229E-01
DAV: 35 -0.242918623475E+04 -0.82754E-03 -0.47244E-05 2004 0.302E-02 0.182E-01
DAV: 36 -0.242918583066E+04 0.40410E-03 -0.18174E-05 1734 0.161E-02 0.206E-01
DAV: 37 -0.242918566839E+04 0.16226E-03 -0.49849E-05 1932 0.849E-03 0.208E-01
DAV: 38 -0.242918567212E+04 -0.37267E-05 -0.60067E-06 1041 0.260E-03
61 F= -.24291857E+04 E0= -.24292069E+04 d E =0.389150E-02
trial-energy change: 0.003891 1 .order -0.001053 -0.002587 0.000482
step: 0.3138(harm= 0.3138) dis= 0.00170 next Energy= -2429.190654 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918588850E+04 -0.22011E-03 -0.15461E-02 1716 0.152E-01 0.193E-01
DAV: 2 -0.242918076713E+04 0.51214E-02 -0.49990E-03 2787 0.124E-01 0.341E-01
DAV: 3 -0.242918683406E+04 -0.60669E-02 -0.40361E-03 2760 0.138E-01 0.233E-01
DAV: 4 -0.242918792651E+04 -0.10924E-02 -0.84163E-03 2580 0.960E-02 0.120E-01
DAV: 5 -0.242918892220E+04 -0.99569E-03 -0.14632E-03 2049 0.782E-02 0.120E-01
DAV: 6 -0.242918935550E+04 -0.43331E-03 -0.10031E-03 2049 0.436E-02 0.131E-01
DAV: 7 -0.242918940873E+04 -0.53226E-04 -0.76708E-05 1887 0.946E-03 0.131E-01
DAV: 8 -0.242918945019E+04 -0.41459E-04 -0.26113E-06 1311 0.426E-03 0.128E-01
DAV: 9 -0.242919138406E+04 -0.19339E-02 -0.92139E-04 2382 0.145E-01 0.134E-01
DAV: 10 -0.242919372221E+04 -0.23381E-02 -0.32292E-03 2301 0.124E-01 0.185E-01
DAV: 11 -0.242918971388E+04 0.40083E-02 -0.28970E-03 2589 0.224E-01 0.133E-01
DAV: 12 -0.242918708761E+04 0.26263E-02 -0.81122E-03 2589 0.217E-01 0.170E-01
DAV: 13 -0.242918251128E+04 0.45763E-02 -0.54856E-03 2121 0.157E-01 0.331E-01
DAV: 14 -0.242918323780E+04 -0.72652E-03 -0.32745E-03 1914 0.562E-02 0.305E-01
DAV: 15 -0.242918006400E+04 0.31738E-02 -0.34966E-04 2409 0.548E-02 0.399E-01
DAV: 16 -0.242918551377E+04 -0.54498E-02 -0.17572E-03 2544 0.127E-01 0.206E-01
DAV: 17 -0.242918796609E+04 -0.24523E-02 -0.39852E-03 2778 0.174E-01 0.875E-02
DAV: 18 -0.242918948186E+04 -0.15158E-02 -0.53610E-03 2040 0.121E-01 0.987E-02
DAV: 19 -0.242918919396E+04 0.28789E-03 -0.12026E-03 1968 0.503E-02 0.972E-02
DAV: 20 -0.242918973823E+04 -0.54427E-03 -0.79662E-05 2112 0.431E-02 0.856E-02
DAV: 21 -0.242919016250E+04 -0.42427E-03 -0.17712E-04 2355 0.363E-02 0.946E-02
DAV: 22 -0.242919054524E+04 -0.38274E-03 -0.21012E-04 2040 0.321E-02 0.105E-01
DAV: 23 -0.242919023962E+04 0.30562E-03 -0.17805E-04 2085 0.249E-02 0.110E-01
DAV: 24 -0.242919023413E+04 0.54878E-05 -0.22032E-05 1599 0.361E-03
62 F= -.24291902E+04 E0= -.24292007E+04 d E =-.670511E-03
curvature: -1.23 expect dE=-0.516E-02 dE for cont linesearch -0.124E-03
ZBRENT: interpolating
opt : 0.3514 next Energy= -2429.185686 (dE= 0.388E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918995591E+04 0.28371E-03 -0.63206E-03 1959 0.101E-01 0.114E-01
DAV: 2 -0.242918914597E+04 0.80994E-03 -0.21246E-03 2589 0.795E-02 0.802E-02
DAV: 3 -0.242918873563E+04 0.41034E-03 -0.18512E-03 2031 0.522E-02 0.773E-02
DAV: 4 -0.242918820057E+04 0.53506E-03 -0.33086E-04 2310 0.402E-02 0.745E-02
DAV: 5 -0.242918979781E+04 -0.15972E-02 -0.77198E-04 2526 0.126E-01 0.727E-02
DAV: 6 -0.242919207108E+04 -0.22733E-02 -0.38260E-03 2445 0.163E-01 0.123E-01
DAV: 7 -0.242918889899E+04 0.31721E-02 -0.30038E-03 2508 0.217E-01 0.934E-02
DAV: 8 -0.242918567917E+04 0.32198E-02 -0.55698E-03 2553 0.182E-01 0.191E-01
DAV: 9 -0.242918816211E+04 -0.24829E-02 -0.15921E-03 2274 0.118E-01 0.826E-02
DAV: 10 -0.242918845799E+04 -0.29587E-03 -0.65889E-04 2112 0.285E-02 0.805E-02
DAV: 11 -0.242918961535E+04 -0.11574E-02 -0.41225E-04 2931 0.104E-01 0.697E-02
DAV: 12 -0.242919098839E+04 -0.13730E-02 -0.26247E-03 2382 0.108E-01 0.120E-01
DAV: 13 -0.242919173479E+04 -0.74639E-03 -0.18985E-03 2067 0.553E-02 0.166E-01
DAV: 14 -0.242919221168E+04 -0.47689E-03 -0.11296E-04 2373 0.288E-02 0.176E-01
DAV: 15 -0.242919208351E+04 0.12817E-03 -0.11392E-04 2031 0.128E-02 0.186E-01
DAV: 16 -0.242919071717E+04 0.13663E-02 -0.25611E-04 2616 0.774E-02 0.164E-01
DAV: 17 -0.242918988568E+04 0.83149E-03 -0.93824E-04 2256 0.647E-02 0.147E-01
DAV: 18 -0.242918884468E+04 0.10410E-02 -0.52077E-04 2355 0.862E-02 0.149E-01
DAV: 19 -0.242918739834E+04 0.14463E-02 -0.10318E-03 2373 0.106E-01 0.181E-01
DAV: 20 -0.242918728964E+04 0.10870E-03 -0.17511E-03 1968 0.442E-02 0.159E-01
DAV: 21 -0.242918733878E+04 -0.49142E-04 -0.36929E-05 1734 0.665E-03 0.153E-01
DAV: 22 -0.242918665279E+04 0.68599E-03 -0.34709E-05 2067 0.323E-02 0.184E-01
DAV: 23 -0.242918597387E+04 0.67892E-03 -0.12599E-04 2229 0.280E-02 0.217E-01
DAV: 24 -0.242918050711E+04 0.54668E-02 -0.88720E-04 2526 0.127E-01 0.443E-01
DAV: 25 -0.242918506224E+04 -0.45551E-02 -0.14992E-03 2319 0.106E-01 0.235E-01
DAV: 26 -0.242918561720E+04 -0.55496E-03 -0.16740E-04 1977 0.155E-02 0.217E-01
DAV: 27 -0.242918702493E+04 -0.14077E-02 -0.17498E-04 2571 0.583E-02 0.150E-01
DAV: 28 -0.242918738762E+04 -0.36269E-03 -0.35656E-04 1986 0.227E-02 0.155E-01
DAV: 29 -0.242918719548E+04 0.19214E-03 -0.71744E-05 2004 0.139E-02 0.175E-01
DAV: 30 -0.242918698128E+04 0.21420E-03 -0.21987E-05 1725 0.111E-02 0.186E-01
DAV: 31 -0.242918716958E+04 -0.18830E-03 -0.92681E-06 1572 0.103E-02 0.175E-01
DAV: 32 -0.242918715272E+04 0.16863E-04 -0.37809E-06 1140 0.316E-03 0.176E-01
DAV: 33 -0.242918717700E+04 -0.24289E-04 -0.16307E-06 1023 0.218E-03 0.174E-01
DAV: 34 -0.242918717213E+04 0.48797E-05 0.44556E-06 1473 0.974E-03
63 F= -.24291872E+04 E0= -.24292046E+04 d E =0.239149E-02
curvature: -0.13 expect dE=-0.140E-02 dE for cont linesearch -0.644E-07
trial: gam= 1.32051 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918795961E+04 -0.78261E-03 -0.31847E-01 1704 0.687E-01 0.226E-01
DAV: 2 -0.242918625865E+04 0.17010E-02 -0.11050E-02 2193 0.147E-01 0.233E-01
DAV: 3 -0.242918553907E+04 0.71959E-03 -0.27075E-03 2004 0.566E-02 0.231E-01
DAV: 4 -0.242918570749E+04 -0.16842E-03 -0.90120E-05 1923 0.103E-02 0.221E-01
DAV: 5 -0.242918839192E+04 -0.26844E-02 -0.13396E-03 2787 0.108E-01 0.137E-01
DAV: 6 -0.242918942829E+04 -0.10364E-02 -0.29142E-03 2193 0.850E-02 0.115E-01
DAV: 7 -0.242919000696E+04 -0.57867E-03 -0.10733E-03 2166 0.587E-02 0.995E-02
DAV: 8 -0.242919082576E+04 -0.81880E-03 -0.38577E-04 2769 0.794E-02 0.991E-02
DAV: 9 -0.242919237694E+04 -0.15512E-02 -0.10513E-03 2382 0.121E-01 0.126E-01
DAV: 10 -0.242919300825E+04 -0.63131E-03 -0.21597E-03 2022 0.485E-02 0.150E-01
DAV: 11 -0.242919245535E+04 0.55290E-03 -0.21210E-04 2085 0.321E-02 0.146E-01
DAV: 12 -0.242919147062E+04 0.98473E-03 -0.34425E-04 2283 0.628E-02 0.139E-01
DAV: 13 -0.242918965810E+04 0.18125E-02 -0.13668E-03 2337 0.148E-01 0.169E-01
DAV: 14 -0.242918819236E+04 0.14657E-02 -0.32573E-03 2211 0.117E-01 0.214E-01
DAV: 15 -0.242918833822E+04 -0.14586E-03 -0.19618E-03 1914 0.427E-02 0.173E-01
DAV: 16 -0.242918838272E+04 -0.44498E-04 -0.20927E-05 1725 0.512E-03 0.170E-01
DAV: 17 -0.242918837823E+04 0.44843E-05 -0.22966E-06 1068 0.150E-03
64 F= -.24291884E+04 E0= -.24292058E+04 d E =-.120611E-02
trial-energy change: -0.001206 1 .order -0.001363 -0.001957 -0.000768
step: 0.3143(harm= 0.3143) dis= 0.00238 next Energy= -2429.188783 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918843058E+04 -0.47857E-04 -0.13322E-01 1704 0.444E-01 0.193E-01
DAV: 2 -0.242918655070E+04 0.18799E-02 -0.57082E-03 2346 0.118E-01 0.207E-01
DAV: 3 -0.242918669577E+04 -0.14507E-03 -0.16033E-03 1896 0.395E-02 0.188E-01
DAV: 4 -0.242918762496E+04 -0.92918E-03 -0.14252E-03 2256 0.564E-02 0.179E-01
DAV: 5 -0.242918915423E+04 -0.15293E-02 -0.33403E-03 1977 0.737E-02 0.288E-01
DAV: 6 -0.242919106606E+04 -0.19118E-02 -0.30902E-03 2040 0.699E-02 0.398E-01
DAV: 7 -0.242919287543E+04 -0.18094E-02 -0.24078E-03 1959 0.590E-02 0.536E-01
DAV: 8 -0.242919345455E+04 -0.57913E-03 -0.33295E-04 2031 0.260E-02 0.561E-01
DAV: 9 -0.242919414321E+04 -0.68866E-03 -0.26415E-04 2004 0.227E-02 0.602E-01
DAV: 10 -0.242919485700E+04 -0.71379E-03 -0.12774E-04 2022 0.245E-02 0.631E-01
DAV: 11 -0.242919528223E+04 -0.42523E-03 -0.16224E-04 2013 0.200E-02 0.657E-01
DAV: 12 -0.242919540232E+04 -0.12009E-03 -0.15173E-05 1536 0.840E-03 0.659E-01
DAV: 13 -0.242919546919E+04 -0.66866E-04 -0.13015E-05 1473 0.612E-03 0.662E-01
DAV: 14 -0.242919532766E+04 0.14152E-03 -0.42278E-06 1311 0.683E-03 0.661E-01
DAV: 15 -0.242919560375E+04 -0.27608E-03 -0.15342E-06 1500 0.170E-02 0.662E-01
DAV: 16 -0.242919570970E+04 -0.10596E-03 -0.39245E-05 1842 0.133E-02 0.658E-01
DAV: 17 -0.242919565310E+04 0.56598E-04 -0.15107E-05 1410 0.485E-03 0.662E-01
DAV: 18 -0.242919562354E+04 0.29563E-04 -0.16363E-06 960 0.181E-03 0.662E-01
DAV: 19 -0.242919560898E+04 0.14557E-04 -0.62757E-07 924 0.980E-04 0.661E-01
DAV: 20 -0.242919567561E+04 -0.66622E-04 -0.85686E-06 1545 0.170E-02 0.652E-01
DAV: 21 -0.242919722542E+04 -0.15498E-02 -0.94086E-04 2598 0.128E-01 0.647E-01
DAV: 22 -0.242919738713E+04 -0.16170E-03 -0.12617E-03 1923 0.274E-02 0.684E-01
DAV: 23 -0.242919734488E+04 0.42252E-04 -0.18712E-05 1644 0.449E-03 0.682E-01
DAV: 24 -0.242919730762E+04 0.37256E-04 -0.21043E-06 1086 0.163E-03 0.680E-01
DAV: 25 -0.242919722498E+04 0.82643E-04 -0.27323E-06 1023 0.228E-03 0.678E-01
DAV: 26 -0.242919710565E+04 0.11933E-03 -0.21581E-05 1644 0.865E-03 0.668E-01
DAV: 27 -0.242919688329E+04 0.22236E-03 -0.27296E-05 1626 0.102E-02 0.678E-01
DAV: 28 -0.242919638282E+04 0.50048E-03 -0.65653E-05 2040 0.183E-02 0.667E-01
DAV: 29 -0.242919677499E+04 -0.39217E-03 -0.41448E-05 2040 0.175E-02 0.671E-01
DAV: 30 -0.242919643774E+04 0.33725E-03 -0.47978E-06 1365 0.105E-02 0.667E-01
DAV: 31 -0.242919560897E+04 0.82876E-03 -0.12371E-04 2193 0.263E-02 0.642E-01
DAV: 32 -0.242919528370E+04 0.32528E-03 -0.21113E-04 1887 0.140E-02 0.606E-01
DAV: 33 -0.242919495309E+04 0.33061E-03 -0.24430E-05 1689 0.879E-03 0.591E-01
DAV: 34 -0.242919482579E+04 0.12730E-03 -0.37631E-05 1887 0.711E-03 0.573E-01
DAV: 35 -0.242919289324E+04 0.19325E-02 -0.65905E-04 2841 0.717E-02 0.509E-01
DAV: 36 -0.242919281108E+04 0.82157E-04 -0.67161E-04 1923 0.245E-02 0.481E-01
DAV: 37 -0.242919238768E+04 0.42341E-03 -0.63178E-05 2013 0.182E-02 0.460E-01
DAV: 38 -0.242919183207E+04 0.55560E-03 -0.22970E-04 2022 0.288E-02 0.425E-01
DAV: 39 -0.242919178110E+04 0.50969E-04 -0.10776E-04 1941 0.113E-02 0.410E-01
DAV: 40 -0.242919161987E+04 0.16124E-03 -0.99084E-06 1500 0.836E-03 0.402E-01
DAV: 41 -0.242919105053E+04 0.56934E-03 -0.13643E-04 2265 0.339E-02 0.378E-01
DAV: 42 -0.242919090979E+04 0.14073E-03 -0.20515E-04 2022 0.176E-02 0.361E-01
DAV: 43 -0.242919044780E+04 0.46199E-03 -0.71744E-05 2337 0.317E-02 0.344E-01
DAV: 44 -0.242919044647E+04 0.13219E-05 -0.10634E-04 1923 0.871E-03 0.335E-01
DAV: 45 -0.242919045288E+04 -0.64056E-05 -0.14181E-06 1041 0.146E-03
65 F= -.24291905E+04 E0= -.24292037E+04 d E =-.328075E-02
curvature: -1.61 expect dE=-0.124E-01 dE for cont linesearch -0.833E-05
trial: gam= 0.57125 g(F)= 0.773E-02 g(S)= 0.000E+00 ort =-0.737E-03 (trialstep = 0.216E+00)
search vector abs. value= 0.412E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919138915E+04 -0.94268E-03 -0.16161E-01 1704 0.491E-01 0.352E-01
DAV: 2 -0.242919011775E+04 0.12714E-02 -0.95835E-03 2157 0.132E-01 0.209E-01
DAV: 3 -0.242918924958E+04 0.86817E-03 -0.89179E-03 2031 0.973E-02 0.232E-01
DAV: 4 -0.242918743468E+04 0.18149E-02 -0.41844E-03 2247 0.705E-02 0.201E-01
DAV: 5 -0.242918895889E+04 -0.15242E-02 -0.64722E-04 2175 0.543E-02 0.123E-01
DAV: 6 -0.242919025073E+04 -0.12918E-02 -0.32915E-03 2607 0.112E-01 0.889E-02
DAV: 7 -0.242919090741E+04 -0.65668E-03 -0.22473E-03 2049 0.696E-02 0.106E-01
DAV: 8 -0.242919102297E+04 -0.11557E-03 -0.27466E-04 2040 0.237E-02 0.894E-02
DAV: 9 -0.242919121503E+04 -0.19206E-03 -0.49159E-05 1968 0.256E-02 0.765E-02
DAV: 10 -0.242919137155E+04 -0.15651E-03 -0.94713E-05 2103 0.207E-02 0.762E-02
DAV: 11 -0.242919119398E+04 0.17756E-03 -0.43943E-05 2013 0.229E-02 0.802E-02
DAV: 12 -0.242919084958E+04 0.34440E-03 -0.14879E-04 2400 0.417E-02 0.813E-02
DAV: 13 -0.242919086842E+04 -0.18833E-04 -0.16297E-04 1896 0.106E-02 0.733E-02
DAV: 14 -0.242919075450E+04 0.11392E-03 -0.97673E-06 1527 0.124E-02 0.803E-02
DAV: 15 -0.242919028422E+04 0.47028E-03 -0.21341E-04 2265 0.466E-02 0.120E-01
DAV: 16 -0.242919013245E+04 0.15176E-03 -0.21622E-04 2004 0.183E-02 0.126E-01
DAV: 17 -0.242919035610E+04 -0.22365E-03 -0.45288E-05 2013 0.207E-02 0.107E-01
DAV: 18 -0.242919109181E+04 -0.73571E-03 -0.26053E-04 2562 0.955E-02 0.766E-02
DAV: 19 -0.242919211328E+04 -0.10215E-02 -0.13947E-03 2292 0.128E-01 0.723E-02
DAV: 20 -0.242919299250E+04 -0.87922E-03 -0.20245E-03 2049 0.672E-02 0.966E-02
DAV: 21 -0.242919313505E+04 -0.14256E-03 -0.62175E-04 1950 0.254E-02 0.103E-01
DAV: 22 -0.242919288236E+04 0.25269E-03 -0.15265E-05 1608 0.166E-02 0.998E-02
DAV: 23 -0.242919240538E+04 0.47698E-03 -0.92928E-05 2103 0.362E-02 0.902E-02
DAV: 24 -0.242919173847E+04 0.66692E-03 -0.29897E-04 2337 0.617E-02 0.788E-02
DAV: 25 -0.242919053188E+04 0.12066E-02 -0.80025E-04 2364 0.128E-01 0.105E-01
DAV: 26 -0.242918974232E+04 0.78956E-03 -0.22208E-03 2085 0.883E-02 0.154E-01
DAV: 27 -0.242918957081E+04 0.17151E-03 -0.11454E-03 2049 0.388E-02 0.147E-01
DAV: 28 -0.242918956726E+04 0.35483E-05 -0.38519E-05 1518 0.583E-03
66 F= -.24291896E+04 E0= -.24292074E+04 d E =0.885617E-03
trial-energy change: 0.000886 1 .order -0.001306 -0.001576 -0.001035
step: 0.6277(harm= 0.6277) dis= 0.00307 next Energy= -2429.192748 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918919013E+04 0.38068E-03 -0.59061E-01 1704 0.938E-01 0.248E-01
DAV: 2 -0.242918896977E+04 0.22036E-03 -0.15447E-02 2076 0.157E-01 0.189E-01
DAV: 3 -0.242918704147E+04 0.19283E-02 -0.30681E-03 2022 0.807E-02 0.240E-01
DAV: 4 -0.242918888671E+04 -0.18452E-02 -0.21866E-03 2229 0.617E-02 0.197E-01
DAV: 5 -0.242919000431E+04 -0.11176E-02 -0.25828E-03 2409 0.912E-02 0.100E-01
DAV: 6 -0.242919058784E+04 -0.58353E-03 -0.28268E-03 2058 0.701E-02 0.937E-02
DAV: 7 -0.242919091533E+04 -0.32749E-03 -0.30345E-04 2355 0.567E-02 0.692E-02
DAV: 8 -0.242919115236E+04 -0.23703E-03 -0.43516E-04 2058 0.498E-02 0.614E-02
DAV: 9 -0.242919130361E+04 -0.15125E-03 -0.37716E-04 2031 0.323E-02 0.717E-02
DAV: 10 -0.242919131744E+04 -0.13822E-04 -0.66555E-05 1923 0.813E-03 0.773E-02
DAV: 11 -0.242919130979E+04 0.76470E-05 -0.77490E-07 1032 0.175E-03
67 F= -.24291913E+04 E0= -.24292026E+04 d E =-.856909E-03
curvature: -1.77 expect dE=-0.207E-01 dE for cont linesearch -0.445E-03
ZBRENT: interpolating
opt : 0.4622 next Energy= -2429.191576 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919177807E+04 -0.46063E-03 -0.95330E-02 1704 0.380E-01 0.116E-01
DAV: 2 -0.242919163108E+04 0.14698E-03 -0.24457E-03 2076 0.702E-02 0.807E-02
DAV: 3 -0.242919142577E+04 0.20532E-03 -0.91146E-04 2013 0.449E-02 0.599E-02
DAV: 4 -0.242919127957E+04 0.14619E-03 -0.45367E-04 2184 0.303E-02 0.421E-02
DAV: 5 -0.242919109241E+04 0.18716E-03 -0.20299E-04 2022 0.265E-02 0.386E-02
DAV: 6 -0.242919096784E+04 0.12457E-03 -0.12935E-04 2085 0.210E-02 0.392E-02
DAV: 7 -0.242919112174E+04 -0.15390E-03 -0.86317E-05 2148 0.204E-02 0.419E-02
DAV: 8 -0.242919185577E+04 -0.73403E-03 -0.93715E-04 2769 0.130E-01 0.565E-02
DAV: 9 -0.242919199032E+04 -0.13455E-03 -0.13649E-03 1923 0.278E-02 0.649E-02
DAV: 10 -0.242919206128E+04 -0.70964E-04 -0.32048E-05 1950 0.906E-03 0.646E-02
DAV: 11 -0.242919143548E+04 0.62581E-03 -0.31608E-04 2274 0.820E-02 0.798E-02
DAV: 12 -0.242919135871E+04 0.76768E-04 -0.52418E-04 2040 0.314E-02 0.108E-01
DAV: 13 -0.242919150584E+04 -0.14713E-03 -0.84436E-05 1977 0.194E-02 0.102E-01
DAV: 14 -0.242919161078E+04 -0.10494E-03 -0.13023E-04 1878 0.110E-02 0.130E-01
DAV: 15 -0.242919166307E+04 -0.52289E-04 -0.39946E-06 1464 0.757E-03 0.130E-01
DAV: 16 -0.242919211585E+04 -0.45278E-03 -0.20421E-04 2535 0.565E-02 0.143E-01
DAV: 17 -0.242919274643E+04 -0.63057E-03 -0.10013E-03 2103 0.558E-02 0.193E-01
DAV: 18 -0.242919276438E+04 -0.17952E-04 -0.40647E-04 1896 0.196E-02 0.213E-01
DAV: 19 -0.242919265691E+04 0.10747E-03 -0.33424E-06 1383 0.860E-03 0.209E-01
DAV: 20 -0.242919258501E+04 0.71901E-04 -0.33522E-05 1608 0.623E-03 0.196E-01
DAV: 21 -0.242919268248E+04 -0.97467E-04 -0.75304E-06 1086 0.538E-03 0.204E-01
DAV: 22 -0.242919271902E+04 -0.36541E-04 -0.80065E-06 1266 0.405E-03 0.206E-01
DAV: 23 -0.242919277110E+04 -0.52081E-04 -0.21150E-06 1257 0.465E-03 0.208E-01
DAV: 24 -0.242919282077E+04 -0.49669E-04 -0.78624E-06 1311 0.488E-03 0.212E-01
DAV: 25 -0.242919264331E+04 0.17746E-03 -0.82549E-06 1527 0.130E-02 0.206E-01
DAV: 26 -0.242919262177E+04 0.21535E-04 -0.22366E-05 1563 0.415E-03 0.201E-01
DAV: 27 -0.242919262406E+04 -0.22886E-05 -0.11499E-06 942 0.109E-03
68 F= -.24291926E+04 E0= -.24292027E+04 d E =-.217118E-02
curvature: -1.06 expect dE=-0.812E-02 dE for cont linesearch -0.147E-04
trial: gam= 0.99837 g(F)= 0.768E-02 g(S)= 0.000E+00 ort =-0.757E-03 (trialstep = 0.231E+00)
search vector abs. value= 0.472E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919348083E+04 -0.85906E-03 -0.20683E-01 1704 0.554E-01 0.239E-01
DAV: 2 -0.242919263998E+04 0.84085E-03 -0.84796E-03 2076 0.131E-01 0.116E-01
DAV: 3 -0.242919243011E+04 0.20987E-03 -0.45878E-03 2013 0.753E-02 0.103E-01
DAV: 4 -0.242919217307E+04 0.25704E-03 -0.14740E-03 2283 0.344E-02 0.587E-02
DAV: 5 -0.242919187412E+04 0.29895E-03 -0.24725E-04 1995 0.280E-02 0.557E-02
DAV: 6 -0.242919187621E+04 -0.20919E-05 -0.11316E-04 1905 0.102E-02 0.561E-02
DAV: 7 -0.242919192683E+04 -0.50613E-04 -0.21798E-06 1284 0.567E-03 0.541E-02
DAV: 8 -0.242919229920E+04 -0.37238E-03 -0.16143E-03 1932 0.433E-02 0.152E-01
DAV: 9 -0.242919236347E+04 -0.64260E-04 -0.31298E-04 1995 0.201E-02 0.227E-01
DAV: 10 -0.242919295642E+04 -0.59296E-03 -0.70734E-04 2013 0.254E-02 0.375E-01
DAV: 11 -0.242919375043E+04 -0.79401E-03 -0.62321E-04 2049 0.299E-02 0.548E-01
DAV: 12 -0.242919557283E+04 -0.18224E-02 -0.15994E-03 2049 0.575E-02 0.850E-01
DAV: 13 -0.242919662995E+04 -0.10571E-02 -0.74203E-04 2067 0.295E-02 0.952E-01
DAV: 14 -0.242919511058E+04 0.15194E-02 -0.82316E-04 2031 0.377E-02 0.754E-01
DAV: 15 -0.242919416407E+04 0.94652E-03 -0.59830E-04 2067 0.339E-02 0.605E-01
DAV: 16 -0.242919306526E+04 0.10988E-02 -0.13192E-03 2085 0.651E-02 0.343E-01
DAV: 17 -0.242919291365E+04 0.15162E-03 -0.84866E-04 2085 0.444E-02 0.216E-01
DAV: 18 -0.242919290221E+04 0.11438E-04 -0.25034E-04 1941 0.175E-02 0.244E-01
DAV: 19 -0.242919286537E+04 0.36842E-04 -0.33854E-06 1437 0.796E-03 0.256E-01
DAV: 20 -0.242919272384E+04 0.14153E-03 -0.79020E-05 2238 0.365E-02 0.321E-01
DAV: 21 -0.242919267963E+04 0.44210E-04 -0.14337E-04 2013 0.211E-02 0.363E-01
DAV: 22 -0.242919264900E+04 0.30623E-04 -0.66567E-05 1932 0.895E-03 0.359E-01
DAV: 23 -0.242919265475E+04 -0.57458E-05 -0.23766E-06 1023 0.210E-03
69 F= -.24291927E+04 E0= -.24292069E+04 d E =-.306866E-04
trial-energy change: -0.000031 1 .order -0.001068 -0.001600 -0.000537
step: 0.3477(harm= 0.3477) dis= 0.00201 next Energy= -2429.193828 (dE=-0.120E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919280052E+04 -0.15152E-03 -0.52621E-02 1704 0.281E-01 0.290E-01
DAV: 2 -0.242919152091E+04 0.12796E-02 -0.33140E-03 2535 0.905E-02 0.201E-01
DAV: 3 -0.242918961539E+04 0.19055E-02 -0.43862E-03 2337 0.111E-01 0.222E-01
DAV: 4 -0.242918895136E+04 0.66402E-03 -0.21739E-03 1995 0.505E-02 0.204E-01
DAV: 5 -0.242918885212E+04 0.99247E-04 -0.10556E-04 1941 0.960E-03 0.206E-01
DAV: 6 -0.242919052454E+04 -0.16724E-02 -0.66079E-04 2121 0.458E-02 0.167E-01
DAV: 7 -0.242919225829E+04 -0.17337E-02 -0.15439E-03 2661 0.133E-01 0.153E-01
DAV: 8 -0.242919280803E+04 -0.54974E-03 -0.42393E-03 2013 0.803E-02 0.945E-02
DAV: 9 -0.242919329408E+04 -0.48605E-03 -0.28323E-04 2085 0.369E-02 0.122E-01
DAV: 10 -0.242919386424E+04 -0.57016E-03 -0.23913E-04 2346 0.569E-02 0.128E-01
DAV: 11 -0.242919344575E+04 0.41849E-03 -0.22445E-04 2094 0.455E-02 0.111E-01
DAV: 12 -0.242919387901E+04 -0.43325E-03 -0.28920E-06 1995 0.492E-02 0.108E-01
DAV: 13 -0.242919247747E+04 0.14015E-02 -0.57048E-04 2697 0.143E-01 0.115E-01
DAV: 14 -0.242919320710E+04 -0.72963E-03 -0.12733E-04 2436 0.721E-02 0.115E-01
DAV: 15 -0.242919420445E+04 -0.99735E-03 -0.10129E-03 3003 0.119E-01 0.967E-02
DAV: 16 -0.242920124607E+04 -0.70416E-02 -0.99559E-03 2859 0.348E-01 0.227E-01
DAV: 17 -0.242919715104E+04 0.40950E-02 -0.70626E-03 2094 0.170E-01 0.203E-01
DAV: 18 -0.242919606788E+04 0.10832E-02 -0.19471E-03 2409 0.674E-02 0.157E-01
DAV: 19 -0.242919365289E+04 0.24150E-02 -0.18649E-03 3048 0.154E-01 0.940E-02
DAV: 20 -0.242919400756E+04 -0.35467E-03 -0.27705E-03 1914 0.439E-02 0.916E-02
DAV: 21 -0.242919130878E+04 0.26988E-02 -0.32921E-03 3030 0.249E-01 0.149E-01
DAV: 22 -0.242918553521E+04 0.57736E-02 -0.10971E-02 2346 0.213E-01 0.333E-01
DAV: 23 -0.242918629839E+04 -0.76318E-03 -0.59592E-03 1896 0.724E-02 0.336E-01
DAV: 24 -0.242918699415E+04 -0.69576E-03 -0.11578E-04 2112 0.194E-02 0.321E-01
DAV: 25 -0.242918728203E+04 -0.28788E-03 -0.73911E-05 1941 0.108E-02 0.313E-01
DAV: 26 -0.242918730623E+04 -0.24204E-04 -0.51707E-06 1086 0.246E-03 0.311E-01
DAV: 27 -0.242918798981E+04 -0.68358E-03 -0.40579E-05 1644 0.173E-02 0.294E-01
DAV: 28 -0.242919051501E+04 -0.25252E-02 -0.13168E-03 2679 0.963E-02 0.219E-01
DAV: 29 -0.242919028577E+04 0.22923E-03 -0.74249E-04 1932 0.283E-02 0.209E-01
DAV: 30 -0.242919029616E+04 -0.10383E-04 -0.56859E-05 1968 0.819E-03 0.207E-01
DAV: 31 -0.242918950488E+04 0.79128E-03 -0.35796E-05 1887 0.282E-02 0.228E-01
DAV: 32 -0.242918909758E+04 0.40730E-03 -0.92483E-05 2058 0.148E-02 0.239E-01
DAV: 33 -0.242918886371E+04 0.23387E-03 -0.31587E-05 1824 0.909E-03 0.247E-01
DAV: 34 -0.242918871661E+04 0.14709E-03 -0.88324E-06 1401 0.602E-03 0.251E-01
DAV: 35 -0.242918867036E+04 0.46255E-04 -0.36946E-06 1473 0.958E-03 0.255E-01
DAV: 36 -0.242918794372E+04 0.72664E-03 -0.44715E-05 1986 0.212E-02 0.277E-01
DAV: 37 -0.242918802278E+04 -0.79057E-04 -0.32855E-05 1833 0.657E-03 0.274E-01
DAV: 38 -0.242918749488E+04 0.52789E-03 -0.25067E-05 1554 0.145E-02 0.289E-01
DAV: 39 -0.242918735535E+04 0.13954E-03 -0.18565E-05 1653 0.605E-03 0.289E-01
DAV: 40 -0.242918873982E+04 -0.13845E-02 -0.24755E-04 2346 0.408E-02 0.249E-01
DAV: 41 -0.242918881480E+04 -0.74978E-04 -0.13652E-04 1860 0.927E-03 0.248E-01
DAV: 42 -0.242918885037E+04 -0.35571E-04 -0.35556E-06 1203 0.250E-03 0.248E-01
DAV: 43 -0.242918938721E+04 -0.53684E-03 -0.21767E-05 1572 0.190E-02 0.227E-01
DAV: 44 -0.242918911827E+04 0.26894E-03 -0.23011E-05 1617 0.100E-02 0.233E-01
DAV: 45 -0.242918958338E+04 -0.46511E-03 -0.24905E-05 1635 0.186E-02 0.215E-01
DAV: 46 -0.242918934152E+04 0.24187E-03 -0.37529E-05 1968 0.119E-02 0.221E-01
DAV: 47 -0.242918582346E+04 0.35181E-02 -0.10745E-03 2715 0.979E-02 0.314E-01
DAV: 48 -0.242918603501E+04 -0.21156E-03 -0.63414E-04 1896 0.205E-02 0.306E-01
DAV: 49 -0.242918587391E+04 0.16110E-03 -0.28969E-05 1887 0.568E-03 0.304E-01
DAV: 50 -0.242918774674E+04 -0.18728E-02 -0.52575E-04 2517 0.559E-02 0.247E-01
DAV: 51 -0.242918700722E+04 0.73952E-03 -0.23911E-04 2076 0.234E-02 0.265E-01
DAV: 52 -0.242918814481E+04 -0.11376E-02 -0.21307E-04 2499 0.379E-02 0.227E-01
DAV: 53 -0.242918839874E+04 -0.25394E-03 -0.22552E-04 1986 0.156E-02 0.221E-01
DAV: 54 -0.242918928381E+04 -0.88507E-03 -0.83142E-05 1986 0.286E-02 0.190E-01
DAV: 55 -0.242918911251E+04 0.17130E-03 -0.31183E-05 1842 0.999E-03 0.199E-01
DAV: 56 -0.242918920987E+04 -0.97359E-04 -0.82921E-06 1302 0.555E-03 0.196E-01
DAV: 57 -0.242918928651E+04 -0.76640E-04 0.34232E-06 1446 0.130E-02 0.195E-01
DAV: 58 -0.242918938759E+04 -0.10108E-03 -0.22784E-05 1734 0.884E-03 0.190E-01
DAV: 59 -0.242918944421E+04 -0.56621E-04 -0.94227E-06 1185 0.362E-03 0.189E-01
DAV: 60 -0.242918949569E+04 -0.51479E-04 -0.16130E-06 978 0.243E-03 0.187E-01
DAV: 61 -0.242918948359E+04 0.12103E-04 -0.10878E-06 924 0.119E-03 0.187E-01
DAV: 62 -0.242919179575E+04 -0.23122E-02 -0.11075E-03 2895 0.133E-01 0.958E-02
DAV: 63 -0.242919227535E+04 -0.47960E-03 -0.16422E-03 1977 0.378E-02 0.915E-02
DAV: 64 -0.242919231433E+04 -0.38982E-04 -0.10203E-04 2031 0.102E-02 0.910E-02
DAV: 65 -0.242919236410E+04 -0.49774E-04 -0.19782E-06 1347 0.415E-03 0.897E-02
DAV: 66 -0.242919249733E+04 -0.13323E-03 -0.32577E-06 1500 0.135E-02 0.843E-02
DAV: 67 -0.242919222518E+04 0.27215E-03 -0.59476E-05 2409 0.409E-02 0.793E-02
DAV: 68 -0.242919243082E+04 -0.20564E-03 -0.14781E-04 2193 0.281E-02 0.699E-02
DAV: 69 -0.242919264502E+04 -0.21420E-03 -0.13608E-04 2238 0.257E-02 0.676E-02
DAV: 70 -0.242919277265E+04 -0.12762E-03 -0.89769E-05 2004 0.183E-02 0.669E-02
DAV: 71 -0.242919281772E+04 -0.45072E-04 -0.43968E-05 1923 0.883E-03 0.652E-02
DAV: 72 -0.242919292327E+04 -0.10555E-03 -0.15106E-05 1635 0.989E-03 0.673E-02
DAV: 73 -0.242919315545E+04 -0.23219E-03 -0.34728E-05 1878 0.239E-02 0.713E-02
DAV: 74 -0.242919348994E+04 -0.33448E-03 -0.15777E-04 2175 0.383E-02 0.765E-02
DAV: 75 -0.242919373946E+04 -0.24952E-03 -0.25800E-04 2022 0.275E-02 0.814E-02
DAV: 76 -0.242919379531E+04 -0.55851E-04 -0.96696E-05 1986 0.110E-02 0.778E-02
DAV: 77 -0.242919351797E+04 0.27734E-03 -0.11349E-05 1698 0.254E-02 0.732E-02
DAV: 78 -0.242919336472E+04 0.15325E-03 -0.12598E-04 2112 0.198E-02 0.696E-02
DAV: 79 -0.242919374756E+04 -0.38284E-03 -0.93566E-05 2193 0.358E-02 0.797E-02
DAV: 80 -0.242919395191E+04 -0.20435E-03 -0.11727E-04 2121 0.189E-02 0.853E-02
DAV: 81 -0.242919385587E+04 0.96035E-04 -0.29969E-05 1851 0.962E-03 0.815E-02
DAV: 82 -0.242919407210E+04 -0.21623E-03 -0.14579E-05 2085 0.339E-02 0.887E-02
DAV: 83 -0.242919260312E+04 0.14690E-02 -0.47737E-04 2490 0.127E-01 0.813E-02
DAV: 84 -0.242919208832E+04 0.51480E-03 -0.14235E-03 2049 0.608E-02 0.817E-02
DAV: 85 -0.242919212376E+04 -0.35435E-04 -0.52042E-04 1905 0.222E-02 0.861E-02
DAV: 86 -0.242919207453E+04 0.49222E-04 -0.63700E-06 1500 0.491E-03 0.867E-02
DAV: 87 -0.242919165522E+04 0.41931E-03 -0.35748E-05 2085 0.312E-02 0.102E-01
DAV: 88 -0.242919156249E+04 0.92736E-04 -0.12358E-04 1932 0.117E-02 0.101E-01
DAV: 89 -0.242919160634E+04 -0.43857E-04 -0.13604E-05 1320 0.470E-03 0.101E-01
DAV: 90 -0.242919163828E+04 -0.31934E-04 -0.18906E-06 1068 0.259E-03 0.996E-02
DAV: 91 -0.242919201994E+04 -0.38166E-03 -0.22024E-05 1941 0.290E-02 0.880E-02
DAV: 92 -0.242919235300E+04 -0.33307E-03 -0.12410E-04 2193 0.304E-02 0.872E-02
DAV: 93 -0.242919262232E+04 -0.26931E-03 -0.12706E-04 2220 0.282E-02 0.883E-02
DAV: 94 -0.242919266768E+04 -0.45367E-04 -0.12501E-04 1923 0.113E-02 0.809E-02
DAV: 95 -0.242919271985E+04 -0.52171E-04 -0.17522E-06 1401 0.609E-03 0.802E-02
DAV: 96 -0.242919296575E+04 -0.24590E-03 -0.48042E-05 2130 0.284E-02 0.784E-02
DAV: 97 -0.242919243846E+04 0.52729E-03 -0.15154E-04 2256 0.494E-02 0.780E-02
DAV: 98 -0.242919264427E+04 -0.20581E-03 -0.91946E-06 1734 0.236E-02 0.718E-02
DAV: 99 -0.242919271802E+04 -0.73747E-04 -0.20543E-05 1734 0.100E-02 0.717E-02
DAV: 100 -0.242919272361E+04 -0.55947E-05 -0.20710E-05 1626 0.649E-03
70 F= -.24291927E+04 E0= -.24292051E+04 d E =-.995505E-04
curvature: -1.18 expect dE=-0.596E-02 dE for cont linesearch -0.328E-04
ZBRENT: increasing intervall
opt : 0.5811 next Energy= -2429.192715 (dE=-0.907E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919232146E+04 0.39656E-03 -0.21112E-01 1704 0.560E-01 0.147E-01
DAV: 2 -0.242919207568E+04 0.24578E-03 -0.51117E-03 2058 0.931E-02 0.933E-02
DAV: 3 -0.242919138015E+04 0.69553E-03 -0.10005E-03 2076 0.569E-02 0.953E-02
DAV: 4 -0.242919156655E+04 -0.18640E-03 -0.41496E-04 1941 0.223E-02 0.942E-02
DAV: 5 -0.242919181618E+04 -0.24963E-03 -0.81818E-05 2067 0.243E-02 0.858E-02
DAV: 6 -0.242919329042E+04 -0.14742E-02 -0.17580E-03 2931 0.143E-01 0.104E-01
DAV: 7 -0.242919547190E+04 -0.21815E-02 -0.61555E-03 2391 0.145E-01 0.217E-01
DAV: 8 -0.242919524435E+04 0.22755E-03 -0.24312E-03 1941 0.513E-02 0.254E-01
DAV: 9 -0.242919514703E+04 0.97323E-04 -0.10866E-04 2004 0.107E-02 0.237E-01
DAV: 10 -0.242919424471E+04 0.90232E-03 -0.33715E-04 2814 0.509E-02 0.184E-01
DAV: 11 -0.242919135672E+04 0.28880E-02 -0.64272E-03 2904 0.238E-01 0.154E-01
DAV: 12 -0.242918803195E+04 0.33248E-02 -0.14969E-02 2301 0.219E-01 0.354E-01
DAV: 13 -0.242918858273E+04 -0.55078E-03 -0.51640E-03 1905 0.722E-02 0.407E-01
DAV: 14 -0.242918841676E+04 0.16597E-03 -0.60867E-05 1923 0.893E-03 0.412E-01
DAV: 15 -0.242918864635E+04 -0.22958E-03 -0.13446E-05 1311 0.605E-03 0.413E-01
DAV: 16 -0.242918852924E+04 0.11710E-03 -0.18425E-06 1068 0.343E-03 0.414E-01
DAV: 17 -0.242918794350E+04 0.58575E-03 -0.85469E-05 1941 0.233E-02 0.449E-01
DAV: 18 -0.242918453891E+04 0.34046E-02 -0.46793E-03 2859 0.136E-01 0.645E-01
DAV: 19 -0.242918812969E+04 -0.35908E-02 -0.51237E-03 2715 0.114E-01 0.520E-01
DAV: 20 -0.242918881526E+04 -0.68558E-03 -0.83097E-04 2031 0.265E-02 0.526E-01
DAV: 21 -0.242918851830E+04 0.29696E-03 -0.71632E-04 2706 0.529E-02 0.641E-01
DAV: 22 -0.242918906115E+04 -0.54285E-03 -0.75766E-04 1914 0.302E-02 0.719E-01
DAV: 23 -0.242918819168E+04 0.86947E-03 -0.57563E-05 1752 0.141E-02 0.710E-01
DAV: 24 -0.242918820041E+04 -0.87288E-05 -0.10227E-04 2202 0.206E-02 0.664E-01
DAV: 25 -0.242918785410E+04 0.34631E-03 -0.15528E-04 1941 0.136E-02 0.628E-01
DAV: 26 -0.242918570698E+04 0.21471E-02 -0.11007E-03 2040 0.449E-02 0.474E-01
DAV: 27 -0.242918583157E+04 -0.12459E-03 -0.44560E-04 2031 0.279E-02 0.425E-01
DAV: 28 -0.242918593210E+04 -0.10053E-03 -0.46362E-04 2013 0.308E-02 0.354E-01
DAV: 29 -0.242918594218E+04 -0.10080E-04 -0.63647E-05 1896 0.964E-03 0.358E-01
DAV: 30 -0.242918600520E+04 -0.63026E-04 -0.22304E-06 1023 0.214E-03 0.357E-01
DAV: 31 -0.242918602901E+04 -0.23808E-04 -0.23644E-06 969 0.238E-03 0.354E-01
DAV: 32 -0.242918636181E+04 -0.33280E-03 -0.12343E-05 1455 0.902E-03 0.343E-01
DAV: 33 -0.242918642737E+04 -0.65558E-04 -0.12686E-05 1212 0.347E-03 0.343E-01
DAV: 34 -0.242918644862E+04 -0.21251E-04 -0.11411E-06 924 0.119E-03 0.344E-01
DAV: 35 -0.242918653702E+04 -0.88397E-04 -0.10577E-06 996 0.153E-03 0.344E-01
DAV: 36 -0.242918631228E+04 0.22474E-03 -0.67091E-06 1086 0.375E-03 0.340E-01
DAV: 37 -0.242918626542E+04 0.46857E-04 -0.69954E-04 2103 0.373E-02 0.427E-01
DAV: 38 -0.242918638527E+04 -0.11985E-03 -0.10355E-04 2049 0.167E-02 0.407E-01
DAV: 39 -0.242918686731E+04 -0.48204E-03 -0.10319E-05 1455 0.110E-02 0.408E-01
DAV: 40 -0.242918714074E+04 -0.27343E-03 -0.25241E-05 1779 0.116E-02 0.391E-01
DAV: 41 -0.242918725268E+04 -0.11194E-03 -0.20914E-05 1491 0.517E-03 0.389E-01
DAV: 42 -0.242918724051E+04 0.12175E-04 -0.14271E-06 951 0.232E-03 0.392E-01
DAV: 43 -0.242918717756E+04 0.62943E-04 -0.80530E-06 1581 0.108E-02 0.373E-01
DAV: 44 -0.242918713165E+04 0.45915E-04 -0.20758E-05 1653 0.788E-03 0.370E-01
DAV: 45 -0.242918719541E+04 -0.63763E-04 0.26591E-06 1401 0.114E-02 0.359E-01
DAV: 46 -0.242918708991E+04 0.10550E-03 -0.29526E-05 1788 0.162E-02 0.361E-01
DAV: 47 -0.242918290295E+04 0.41870E-02 -0.35953E-03 2211 0.892E-02 0.270E-01
DAV: 48 -0.242918461592E+04 -0.17130E-02 -0.19126E-03 2238 0.619E-02 0.260E-01
DAV: 49 -0.242918567717E+04 -0.10612E-02 -0.70443E-04 2211 0.368E-02 0.255E-01
DAV: 50 -0.242918670706E+04 -0.10299E-02 -0.57100E-04 2211 0.371E-02 0.237E-01
DAV: 51 -0.242918748638E+04 -0.77932E-03 -0.11274E-04 2031 0.227E-02 0.226E-01
DAV: 52 -0.242919103763E+04 -0.35512E-02 -0.47381E-03 2886 0.180E-01 0.222E-01
DAV: 53 -0.242919164029E+04 -0.60266E-03 -0.40176E-03 1905 0.579E-02 0.285E-01
DAV: 54 -0.242919168675E+04 -0.46466E-04 -0.47009E-05 2022 0.870E-03 0.293E-01
DAV: 55 -0.242919161195E+04 0.74801E-04 -0.11846E-05 1887 0.272E-02 0.279E-01
DAV: 56 -0.242919155591E+04 0.56046E-04 -0.11605E-04 2364 0.488E-02 0.234E-01
DAV: 57 -0.242919132086E+04 0.23505E-03 -0.98275E-04 2040 0.402E-02 0.133E-01
DAV: 58 -0.242919145638E+04 -0.13552E-03 -0.10733E-05 2193 0.334E-02 0.115E-01
DAV: 59 -0.242919171833E+04 -0.26195E-03 -0.17627E-04 2112 0.247E-02 0.102E-01
DAV: 60 -0.242919200491E+04 -0.28658E-03 -0.12073E-04 2256 0.240E-02 0.983E-02
DAV: 61 -0.242919215561E+04 -0.15070E-03 -0.71368E-05 1995 0.138E-02 0.981E-02
DAV: 62 -0.242919268436E+04 -0.52875E-03 -0.66796E-06 2328 0.476E-02 0.870E-02
DAV: 63 -0.242919280464E+04 -0.12028E-03 -0.20214E-04 1968 0.162E-02 0.906E-02
DAV: 64 -0.242919286455E+04 -0.59910E-04 -0.12584E-05 1680 0.246E-02 0.896E-02
DAV: 65 -0.242919302256E+04 -0.15801E-03 -0.12221E-04 1950 0.216E-02 0.899E-02
DAV: 66 -0.242919311049E+04 -0.87925E-04 -0.61515E-05 2004 0.109E-02 0.955E-02
DAV: 67 -0.242919300275E+04 0.10774E-03 -0.76580E-06 1527 0.129E-02 0.948E-02
DAV: 68 -0.242919304820E+04 -0.45453E-04 -0.80286E-06 1311 0.548E-03 0.935E-02
DAV: 69 -0.242919304752E+04 0.67842E-06 -0.48611E-06 1014 0.220E-03
71 F= -.24291930E+04 E0= -.24292047E+04 d E =-.423457E-03
curvature: 0.32 expect dE= 0.337E-02 dE for cont linesearch 0.299E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4299 next Energy= -2429.192771 (dE=-0.147E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919304386E+04 0.43398E-05 -0.88571E-02 1704 0.363E-01 0.120E-01
DAV: 2 -0.242919268841E+04 0.35545E-03 -0.27669E-03 2121 0.751E-02 0.855E-02
DAV: 3 -0.242919233873E+04 0.34968E-03 -0.13062E-03 2040 0.465E-02 0.761E-02
DAV: 4 -0.242919190973E+04 0.42899E-03 -0.37609E-04 2265 0.383E-02 0.703E-02
DAV: 5 -0.242919227171E+04 -0.36198E-03 -0.17825E-04 2085 0.282E-02 0.635E-02
DAV: 6 -0.242919316104E+04 -0.88933E-03 -0.10604E-03 2796 0.995E-02 0.648E-02
DAV: 7 -0.242919440186E+04 -0.12408E-02 -0.27505E-03 2400 0.115E-01 0.106E-01
DAV: 8 -0.242919477278E+04 -0.37092E-03 -0.19006E-03 1950 0.437E-02 0.144E-01
DAV: 9 -0.242919568979E+04 -0.91702E-03 -0.21937E-04 2598 0.533E-02 0.157E-01
DAV: 10 -0.242919273893E+04 0.29509E-02 -0.19495E-03 2697 0.202E-01 0.168E-01
DAV: 11 -0.242918962064E+04 0.31183E-02 -0.59564E-03 2382 0.189E-01 0.252E-01
DAV: 12 -0.242919209167E+04 -0.24710E-02 -0.32559E-03 2085 0.125E-01 0.907E-02
DAV: 13 -0.242919359448E+04 -0.15028E-02 -0.23645E-03 2679 0.142E-01 0.744E-02
DAV: 14 -0.242919500277E+04 -0.14083E-02 -0.25016E-03 2301 0.109E-01 0.107E-01
DAV: 15 -0.242919650651E+04 -0.15037E-02 -0.17750E-03 2364 0.901E-02 0.153E-01
DAV: 16 -0.242919771576E+04 -0.12093E-02 -0.90400E-04 2121 0.599E-02 0.187E-01
DAV: 17 -0.242919833794E+04 -0.62217E-03 -0.31375E-04 2031 0.306E-02 0.205E-01
DAV: 18 -0.242919828665E+04 0.51281E-04 -0.88383E-05 1914 0.976E-03 0.210E-01
DAV: 19 -0.242919825427E+04 0.32383E-04 -0.13123E-06 1050 0.177E-03 0.210E-01
DAV: 20 -0.242919823212E+04 0.22153E-04 -0.62072E-07 996 0.123E-03 0.209E-01
DAV: 21 -0.242919734485E+04 0.88727E-03 -0.57611E-05 2157 0.348E-02 0.196E-01
DAV: 22 -0.242919498876E+04 0.23561E-02 -0.89255E-04 2661 0.114E-01 0.154E-01
DAV: 23 -0.242919513618E+04 -0.14742E-03 -0.12522E-03 1914 0.274E-02 0.126E-01
DAV: 24 -0.242919462963E+04 0.50655E-03 -0.60361E-05 2121 0.323E-02 0.123E-01
DAV: 25 -0.242919348908E+04 0.11405E-02 -0.47351E-04 2508 0.864E-02 0.123E-01
DAV: 26 -0.242919266356E+04 0.82552E-03 -0.11447E-03 2256 0.827E-02 0.134E-01
DAV: 27 -0.242919268380E+04 -0.20248E-04 -0.10037E-03 1941 0.300E-02 0.103E-01
DAV: 28 -0.242919272560E+04 -0.41797E-04 -0.27889E-05 1815 0.650E-03 0.963E-02
DAV: 29 -0.242919292510E+04 -0.19950E-03 -0.18123E-05 1707 0.200E-02 0.886E-02
DAV: 30 -0.242919321094E+04 -0.28584E-03 -0.95436E-05 2103 0.291E-02 0.884E-02
DAV: 31 -0.242919317526E+04 0.35673E-04 -0.89422E-05 1869 0.949E-03 0.984E-02
DAV: 32 -0.242919327392E+04 -0.98656E-04 -0.40748E-06 1401 0.968E-03 0.964E-02
DAV: 33 -0.242919320950E+04 0.64420E-04 -0.17040E-06 1347 0.618E-03 0.981E-02
DAV: 34 -0.242919311778E+04 0.91719E-04 -0.19855E-06 1401 0.871E-03 0.991E-02
DAV: 35 -0.242919307809E+04 0.39686E-04 -0.97171E-06 1401 0.453E-03 0.985E-02
DAV: 36 -0.242919291961E+04 0.15848E-03 -0.30081E-06 1536 0.153E-02 0.101E-01
DAV: 37 -0.242919297180E+04 -0.52194E-04 -0.15171E-05 1500 0.568E-03 0.959E-02
DAV: 38 -0.242919296873E+04 0.30785E-05 -0.23105E-06 942 0.136E-03
72 F= -.24291930E+04 E0= -.24292048E+04 d E =-.344663E-03
curvature: -0.50 expect dE=-0.322E-02 dE for cont linesearch -0.118E-07
trial: gam= 0.60647 g(F)= 0.641E-02 g(S)= 0.000E+00 ort =-0.333E-04 (trialstep = 0.271E+00)
search vector abs. value= 0.237E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919388474E+04 -0.91293E-03 -0.15154E-01 1704 0.477E-01 0.157E-01
DAV: 2 -0.242919347646E+04 0.40828E-03 -0.46501E-03 2103 0.989E-02 0.102E-01
DAV: 3 -0.242919284741E+04 0.62904E-03 -0.17380E-03 2031 0.623E-02 0.102E-01
DAV: 4 -0.242919248019E+04 0.36722E-03 -0.50639E-04 2112 0.315E-02 0.999E-02
DAV: 5 -0.242919295987E+04 -0.47967E-03 -0.10712E-04 2148 0.263E-02 0.899E-02
DAV: 6 -0.242919413337E+04 -0.11735E-02 -0.13193E-03 2760 0.106E-01 0.831E-02
DAV: 7 -0.242919523485E+04 -0.11015E-02 -0.25394E-03 2319 0.995E-02 0.104E-01
DAV: 8 -0.242919616825E+04 -0.93339E-03 -0.15248E-03 2112 0.680E-02 0.131E-01
DAV: 9 -0.242919505326E+04 0.11150E-02 -0.75058E-04 2202 0.748E-02 0.127E-01
DAV: 10 -0.242919051493E+04 0.45383E-02 -0.40525E-03 2562 0.255E-01 0.235E-01
DAV: 11 -0.242919096675E+04 -0.45182E-03 -0.63361E-03 1932 0.616E-02 0.182E-01
DAV: 12 -0.242919228332E+04 -0.13166E-02 -0.23330E-04 2355 0.612E-02 0.127E-01
DAV: 13 -0.242919335792E+04 -0.10746E-02 -0.15854E-03 2058 0.695E-02 0.143E-01
DAV: 14 -0.242919384592E+04 -0.48800E-03 -0.70163E-04 2211 0.396E-02 0.163E-01
DAV: 15 -0.242919405415E+04 -0.20823E-03 -0.75311E-05 1923 0.177E-02 0.163E-01
DAV: 16 -0.242919431066E+04 -0.25651E-03 -0.75522E-05 1923 0.203E-02 0.163E-01
DAV: 17 -0.242919489741E+04 -0.58675E-03 -0.18324E-04 2373 0.434E-02 0.178E-01
DAV: 18 -0.242919515097E+04 -0.25357E-03 -0.45459E-04 1986 0.228E-02 0.212E-01
DAV: 19 -0.242919513911E+04 0.11864E-04 -0.15541E-05 1338 0.401E-03 0.213E-01
DAV: 20 -0.242919514008E+04 -0.97300E-06 -0.98842E-07 1005 0.106E-03
73 F= -.24291951E+04 E0= -.24292063E+04 d E =-.217136E-02
trial-energy change: -0.002171 1 .order -0.001215 -0.001731 -0.000698
step: 0.2966(harm= 0.4536) dis= 0.00115 next Energy= -2429.195174 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919519804E+04 -0.58933E-04 -0.13755E-03 1752 0.455E-02 0.214E-01
DAV: 2 -0.242919371798E+04 0.14801E-02 -0.42480E-03 2580 0.104E-01 0.119E-01
DAV: 3 -0.242919309596E+04 0.62202E-03 -0.43022E-03 2013 0.770E-02 0.131E-01
DAV: 4 -0.242919237072E+04 0.72524E-03 -0.15535E-03 2211 0.493E-02 0.105E-01
DAV: 5 -0.242919309062E+04 -0.71990E-03 -0.29789E-04 2166 0.393E-02 0.873E-02
DAV: 6 -0.242919475267E+04 -0.16620E-02 -0.29028E-03 2841 0.161E-01 0.875E-02
DAV: 7 -0.242919544991E+04 -0.69725E-03 -0.35791E-03 1995 0.586E-02 0.133E-01
DAV: 8 -0.242919491940E+04 0.53052E-03 -0.31105E-04 2076 0.451E-02 0.157E-01
DAV: 9 -0.242919306750E+04 0.18519E-02 -0.11126E-03 2472 0.128E-01 0.170E-01
DAV: 10 -0.242918833131E+04 0.47362E-02 -0.30373E-03 2400 0.183E-01 0.370E-01
DAV: 11 -0.242919210478E+04 -0.37735E-02 -0.42600E-03 2094 0.130E-01 0.134E-01
DAV: 12 -0.242919433808E+04 -0.22333E-02 -0.24862E-03 2841 0.162E-01 0.978E-02
DAV: 13 -0.242919513164E+04 -0.79356E-03 -0.22831E-03 2067 0.636E-02 0.111E-01
DAV: 14 -0.242919541530E+04 -0.28366E-03 -0.35250E-04 2067 0.276E-02 0.119E-01
DAV: 15 -0.242919543312E+04 -0.17816E-04 -0.47822E-05 1743 0.663E-03 0.124E-01
DAV: 16 -0.242919544476E+04 -0.11645E-04 -0.11094E-06 1104 0.146E-03 0.124E-01
DAV: 17 -0.242919543849E+04 0.62699E-05 -0.27231E-07 1014 0.701E-04
74 F= -.24291954E+04 E0= -.24292057E+04 d E =-.246977E-02
curvature: -0.22 expect dE=-0.412E-03 dE for cont linesearch -0.620E-04
ZBRENT: increasing intervall
opt : 0.3482 next Energy= -2429.195572 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919513219E+04 0.31258E-03 -0.55344E-03 1923 0.978E-02 0.107E-01
DAV: 2 -0.242919440620E+04 0.72598E-03 -0.21571E-03 2355 0.766E-02 0.789E-02
DAV: 3 -0.242919404461E+04 0.36159E-03 -0.16274E-03 2049 0.472E-02 0.726E-02
DAV: 4 -0.242919352943E+04 0.51518E-03 -0.24067E-04 2301 0.389E-02 0.689E-02
DAV: 5 -0.242919517041E+04 -0.16410E-02 -0.70087E-04 2580 0.132E-01 0.737E-02
DAV: 6 -0.242919680335E+04 -0.16329E-02 -0.28296E-03 2328 0.116E-01 0.108E-01
DAV: 7 -0.242919406082E+04 0.27425E-02 -0.21867E-03 2427 0.192E-01 0.912E-02
DAV: 8 -0.242919082583E+04 0.32350E-02 -0.47724E-03 2526 0.182E-01 0.195E-01
DAV: 9 -0.242919351454E+04 -0.26887E-02 -0.16888E-03 2319 0.134E-01 0.754E-02
DAV: 10 -0.242919462954E+04 -0.11150E-02 -0.14958E-03 2787 0.956E-02 0.723E-02
DAV: 11 -0.242919601649E+04 -0.13870E-02 -0.16291E-03 2463 0.113E-01 0.108E-01
DAV: 12 -0.242919716487E+04 -0.11484E-02 -0.19107E-03 2085 0.742E-02 0.156E-01
DAV: 13 -0.242919811528E+04 -0.95040E-03 -0.50400E-04 2301 0.535E-02 0.180E-01
DAV: 14 -0.242919876868E+04 -0.65340E-03 -0.43001E-04 2076 0.359E-02 0.204E-01
DAV: 15 -0.242919883491E+04 -0.66226E-04 -0.11074E-04 2022 0.109E-02 0.211E-01
DAV: 16 -0.242919872062E+04 0.11428E-03 -0.75077E-07 1077 0.517E-03 0.209E-01
DAV: 17 -0.242919615323E+04 0.25674E-02 -0.88665E-04 3012 0.129E-01 0.149E-01
DAV: 18 -0.242919591056E+04 0.24267E-03 -0.17617E-03 2004 0.420E-02 0.113E-01
DAV: 19 -0.242919674324E+04 -0.83268E-03 -0.18494E-04 2193 0.514E-02 0.125E-01
DAV: 20 -0.242919636820E+04 0.37504E-03 -0.31258E-05 1851 0.274E-02 0.127E-01
DAV: 21 -0.242919596021E+04 0.40799E-03 -0.97765E-05 2238 0.325E-02 0.130E-01
DAV: 22 -0.242919597146E+04 -0.11252E-04 -0.14169E-04 1923 0.108E-02 0.131E-01
DAV: 23 -0.242919595634E+04 0.15121E-04 -0.16727E-06 1068 0.160E-03 0.130E-01
DAV: 24 -0.242919599074E+04 -0.34393E-04 -0.62376E-07 996 0.198E-03 0.132E-01
DAV: 25 -0.242919610717E+04 -0.11643E-03 -0.24440E-06 1356 0.695E-03 0.135E-01
DAV: 26 -0.242919553888E+04 0.56828E-03 -0.33291E-05 2031 0.383E-02 0.131E-01
DAV: 27 -0.242919518918E+04 0.34970E-03 -0.20078E-04 2220 0.284E-02 0.123E-01
DAV: 28 -0.242919471937E+04 0.46981E-03 -0.15677E-04 2310 0.426E-02 0.121E-01
DAV: 29 -0.242919468317E+04 0.36200E-04 -0.29978E-04 1941 0.174E-02 0.128E-01
DAV: 30 -0.242919460579E+04 0.77379E-04 -0.34883E-06 1464 0.786E-03 0.129E-01
DAV: 31 -0.242919454044E+04 0.65357E-04 -0.27225E-05 1761 0.882E-03 0.131E-01
DAV: 32 -0.242919448206E+04 0.58374E-04 -0.11460E-05 1455 0.665E-03 0.131E-01
DAV: 33 -0.242919444863E+04 0.33437E-04 -0.45884E-06 1167 0.451E-03 0.133E-01
DAV: 34 -0.242919445007E+04 -0.14408E-05 -0.31625E-06 978 0.194E-03
75 F= -.24291945E+04 E0= -.24292065E+04 d E =-.148134E-02
curvature: -0.48 expect dE=-0.119E-02 dE for cont linesearch -0.479E-04
ZBRENT: increasing intervall
opt : 0.4514 next Energy= -2429.194503 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919448826E+04 -0.39632E-04 -0.22025E-02 1704 0.182E-01 0.142E-01
DAV: 2 -0.242919378445E+04 0.70381E-03 -0.13060E-03 2193 0.557E-02 0.909E-02
DAV: 3 -0.242919295543E+04 0.82902E-03 -0.10129E-03 2283 0.583E-02 0.105E-01
DAV: 4 -0.242919284731E+04 0.10812E-03 -0.55129E-04 1941 0.241E-02 0.107E-01
DAV: 5 -0.242919335841E+04 -0.51110E-03 -0.53729E-05 2130 0.270E-02 0.108E-01
DAV: 6 -0.242919510670E+04 -0.17483E-02 -0.98542E-04 2463 0.129E-01 0.167E-01
DAV: 7 -0.242919749200E+04 -0.23853E-02 -0.32292E-03 2319 0.154E-01 0.243E-01
DAV: 8 -0.242919457056E+04 0.29214E-02 -0.32314E-03 2193 0.186E-01 0.130E-01
DAV: 9 -0.242919296929E+04 0.16013E-02 -0.27563E-03 2364 0.114E-01 0.123E-01
DAV: 10 -0.242919038821E+04 0.25811E-02 -0.17501E-03 2364 0.121E-01 0.225E-01
DAV: 11 -0.242919289288E+04 -0.25047E-02 -0.15560E-03 2139 0.107E-01 0.121E-01
DAV: 12 -0.242919348261E+04 -0.58973E-03 -0.71828E-04 2274 0.441E-02 0.104E-01
DAV: 13 -0.242919343602E+04 0.46586E-04 -0.29798E-04 1932 0.170E-02 0.100E-01
DAV: 14 -0.242919361060E+04 -0.17458E-03 -0.88705E-06 1554 0.139E-02 0.937E-02
DAV: 15 -0.242919457687E+04 -0.96627E-03 -0.36419E-04 2733 0.814E-02 0.820E-02
DAV: 16 -0.242919512767E+04 -0.55079E-03 -0.89092E-04 2031 0.473E-02 0.985E-02
DAV: 17 -0.242919502365E+04 0.10401E-03 -0.27061E-04 1953 0.184E-02 0.107E-01
DAV: 18 -0.242919507265E+04 -0.48997E-04 -0.56687E-06 1248 0.450E-03 0.107E-01
DAV: 19 -0.242919507572E+04 -0.30661E-05 -0.29264E-06 1023 0.157E-03
76 F= -.24291951E+04 E0= -.24292061E+04 d E =-.210699E-02
curvature: -0.52 expect dE=-0.172E-02 dE for cont linesearch -0.457E-06
trial: gam= 0.57504 g(F)= 0.329E-02 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.113E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919571740E+04 -0.64475E-03 -0.91507E-02 1704 0.368E-01 0.137E-01
DAV: 2 -0.242919508721E+04 0.63019E-03 -0.37896E-03 2238 0.927E-02 0.967E-02
DAV: 3 -0.242919465870E+04 0.42851E-03 -0.23294E-03 2031 0.568E-02 0.839E-02
DAV: 4 -0.242919407726E+04 0.58144E-03 -0.43570E-04 2220 0.431E-02 0.781E-02
DAV: 5 -0.242919505379E+04 -0.97653E-03 -0.30218E-04 2355 0.690E-02 0.709E-02
DAV: 6 -0.242919652564E+04 -0.14718E-02 -0.20473E-03 2562 0.131E-01 0.890E-02
DAV: 7 -0.242919571505E+04 0.81058E-03 -0.92551E-04 2076 0.729E-02 0.882E-02
DAV: 8 -0.242919270908E+04 0.30060E-02 -0.33842E-03 2976 0.202E-01 0.146E-01
DAV: 9 -0.242919531694E+04 -0.26079E-02 -0.11070E-03 3003 0.174E-01 0.646E-02
DAV: 10 -0.242919941757E+04 -0.41006E-02 -0.77810E-03 3030 0.260E-01 0.181E-01
DAV: 11 -0.242920535703E+04 -0.59395E-02 -0.11101E-02 2247 0.203E-01 0.326E-01
DAV: 12 -0.242920528108E+04 0.75953E-04 -0.54763E-03 1905 0.709E-02 0.375E-01
DAV: 13 -0.242920494601E+04 0.33507E-03 -0.11102E-04 2130 0.128E-02 0.377E-01
DAV: 14 -0.242920459271E+04 0.35330E-03 -0.15583E-05 1599 0.107E-02 0.373E-01
DAV: 15 -0.242920476171E+04 -0.16900E-03 -0.14889E-05 1392 0.562E-03 0.372E-01
DAV: 16 -0.242920427773E+04 0.48399E-03 -0.41709E-06 1437 0.134E-02 0.367E-01
DAV: 17 -0.242920029141E+04 0.39863E-02 -0.10837E-03 2805 0.126E-01 0.323E-01
DAV: 18 -0.242919823166E+04 0.20597E-02 -0.24422E-03 2247 0.102E-01 0.293E-01
DAV: 19 -0.242919801339E+04 0.21827E-03 -0.15496E-03 2022 0.435E-02 0.253E-01
DAV: 20 -0.242919847799E+04 -0.46460E-03 -0.76247E-05 2076 0.256E-02 0.248E-01
DAV: 21 -0.242919857483E+04 -0.96834E-04 -0.70234E-05 1869 0.837E-03 0.255E-01
DAV: 22 -0.242919849606E+04 0.78772E-04 -0.10188E-05 1374 0.617E-03 0.261E-01
DAV: 23 -0.242919844325E+04 0.52805E-04 -0.48856E-05 1869 0.801E-03 0.237E-01
DAV: 24 -0.242919765031E+04 0.79294E-03 -0.23598E-04 2661 0.368E-02 0.195E-01
DAV: 25 -0.242919686757E+04 0.78274E-03 -0.83878E-04 2274 0.524E-02 0.138E-01
DAV: 26 -0.242919682632E+04 0.41250E-04 -0.29184E-04 1968 0.185E-02 0.130E-01
DAV: 27 -0.242919666559E+04 0.16074E-03 -0.22244E-04 2022 0.197E-02 0.114E-01
DAV: 28 -0.242919676597E+04 -0.10038E-03 -0.28962E-05 1572 0.999E-03 0.115E-01
DAV: 29 -0.242919692986E+04 -0.16389E-03 -0.97691E-05 1914 0.153E-02 0.125E-01
DAV: 30 -0.242919693790E+04 -0.80385E-05 -0.27018E-05 1437 0.558E-03
77 F= -.24291969E+04 E0= -.24292067E+04 d E =-.186218E-02
trial-energy change: -0.001862 1 .order -0.000759 -0.001034 -0.000484
step: 0.3265(harm= 0.5766) dis= 0.00090 next Energy= -2429.196954 (dE=-0.188E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919774716E+04 -0.81731E-03 -0.20829E-03 1896 0.549E-02 0.250E-01
DAV: 2 -0.242919584016E+04 0.19070E-02 -0.57902E-03 2778 0.121E-01 0.145E-01
DAV: 3 -0.242919536617E+04 0.47398E-03 -0.68497E-03 2067 0.818E-02 0.136E-01
DAV: 4 -0.242919465918E+04 0.70700E-03 -0.19862E-03 2211 0.567E-02 0.721E-02
DAV: 5 -0.242919408444E+04 0.57473E-03 -0.57397E-04 2004 0.455E-02 0.765E-02
DAV: 6 -0.242919506180E+04 -0.97735E-03 -0.35565E-04 2265 0.719E-02 0.700E-02
DAV: 7 -0.242919895334E+04 -0.38915E-02 -0.69410E-03 2886 0.286E-01 0.153E-01
DAV: 8 -0.242919642493E+04 0.25284E-02 -0.38180E-03 2130 0.164E-01 0.145E-01
DAV: 9 -0.242919521315E+04 0.12118E-02 -0.25063E-03 2652 0.102E-01 0.923E-02
DAV: 10 -0.242919438369E+04 0.82946E-03 -0.22790E-03 2427 0.966E-02 0.886E-02
DAV: 11 -0.242918787659E+04 0.65071E-02 -0.22754E-03 2868 0.233E-01 0.347E-01
DAV: 12 -0.242919013813E+04 -0.22615E-02 -0.39005E-03 1932 0.664E-02 0.260E-01
DAV: 13 -0.242919029845E+04 -0.16032E-03 -0.23274E-04 2040 0.151E-02 0.255E-01
DAV: 14 -0.242919212972E+04 -0.18313E-02 -0.26424E-04 2463 0.587E-02 0.183E-01
DAV: 15 -0.242919181081E+04 0.31892E-03 -0.10967E-04 1941 0.190E-02 0.201E-01
DAV: 16 -0.242919059707E+04 0.12137E-02 -0.21278E-04 2499 0.435E-02 0.257E-01
DAV: 17 -0.242919149457E+04 -0.89750E-03 -0.14161E-04 2184 0.281E-02 0.225E-01
DAV: 18 -0.242919151819E+04 -0.23624E-04 -0.34632E-05 1734 0.603E-03 0.229E-01
DAV: 19 -0.242919151331E+04 0.48826E-05 -0.26115E-06 978 0.204E-03
78 F= -.24291915E+04 E0= -.24292140E+04 d E =0.356241E-02
curvature: -0.14 expect dE=-0.141E-02 dE for cont linesearch -0.502E-04
ZBRENT: increasing intervall
opt : 0.3656 next Energy= -2429.191612 (dE= 0.346E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919156409E+04 -0.45898E-04 -0.14863E-03 1734 0.469E-02 0.231E-01
DAV: 2 -0.242918493317E+04 0.66309E-02 -0.59539E-03 2562 0.116E-01 0.371E-01
DAV: 3 -0.242919066540E+04 -0.57322E-02 -0.27916E-03 2526 0.101E-01 0.283E-01
DAV: 4 -0.242919273950E+04 -0.20741E-02 -0.11672E-02 2724 0.113E-01 0.153E-01
DAV: 5 -0.242919444658E+04 -0.17071E-02 -0.34943E-03 2139 0.111E-01 0.132E-01
DAV: 6 -0.242919525035E+04 -0.80377E-03 -0.17549E-03 2049 0.607E-02 0.139E-01
DAV: 7 -0.242919553289E+04 -0.28253E-03 -0.18714E-04 2031 0.258E-02 0.130E-01
DAV: 8 -0.242919611870E+04 -0.58582E-03 -0.10275E-04 2373 0.479E-02 0.121E-01
DAV: 9 -0.242919654617E+04 -0.42746E-03 -0.35855E-04 2031 0.354E-02 0.126E-01
DAV: 10 -0.242919684527E+04 -0.29910E-03 -0.23610E-04 2193 0.254E-02 0.138E-01
DAV: 11 -0.242919688804E+04 -0.42768E-04 -0.42599E-05 1671 0.711E-03 0.140E-01
DAV: 12 -0.242919692341E+04 -0.35377E-04 -0.19100E-06 1122 0.294E-03 0.140E-01
DAV: 13 -0.242919658889E+04 0.33452E-03 -0.21452E-05 1815 0.227E-02 0.142E-01
DAV: 14 -0.242919199635E+04 0.45925E-02 -0.33493E-03 2706 0.247E-01 0.282E-01
DAV: 15 -0.242919231110E+04 -0.31475E-03 -0.47930E-03 1932 0.515E-02 0.238E-01
DAV: 16 -0.242919252721E+04 -0.21611E-03 -0.61348E-05 1986 0.123E-02 0.232E-01
DAV: 17 -0.242919291694E+04 -0.38973E-03 -0.28916E-04 1995 0.242E-02 0.268E-01
DAV: 18 -0.242919372540E+04 -0.80847E-03 -0.30510E-04 2256 0.358E-02 0.308E-01
DAV: 19 -0.242919378995E+04 -0.64548E-04 -0.16799E-04 1905 0.140E-02 0.324E-01
DAV: 20 -0.242919403350E+04 -0.24355E-03 -0.43021E-06 1491 0.116E-02 0.314E-01
DAV: 21 -0.242919241343E+04 0.16201E-02 -0.14625E-04 2580 0.653E-02 0.325E-01
DAV: 22 -0.242919160273E+04 0.81069E-03 -0.19613E-03 2094 0.815E-02 0.255E-01
DAV: 23 -0.242919171652E+04 -0.11379E-03 -0.84397E-04 1995 0.327E-02 0.241E-01
DAV: 24 -0.242918985908E+04 0.18574E-02 -0.10083E-03 2067 0.556E-02 0.405E-01
DAV: 25 -0.242919014700E+04 -0.28792E-03 -0.53183E-04 1950 0.231E-02 0.439E-01
DAV: 26 -0.242918988378E+04 0.26323E-03 -0.19791E-05 1653 0.789E-03 0.447E-01
DAV: 27 -0.242919189160E+04 -0.20078E-02 -0.20997E-04 2337 0.566E-02 0.381E-01
DAV: 28 -0.242919450391E+04 -0.26123E-02 -0.14516E-03 2409 0.144E-01 0.219E-01
DAV: 29 -0.242919496007E+04 -0.45616E-03 -0.17834E-03 2004 0.402E-02 0.177E-01
DAV: 30 -0.242919493996E+04 0.20106E-04 -0.13282E-04 2085 0.182E-02 0.137E-01
DAV: 31 -0.242919515837E+04 -0.21841E-03 -0.16376E-04 2103 0.275E-02 0.108E-01
DAV: 32 -0.242919512817E+04 0.30194E-04 -0.81101E-05 1905 0.957E-03 0.112E-01
DAV: 33 -0.242919538337E+04 -0.25520E-03 -0.82937E-06 1563 0.184E-02 0.107E-01
DAV: 34 -0.242919537674E+04 0.66321E-05 -0.17600E-05 1500 0.321E-03
79 F= -.24291954E+04 E0= -.24292079E+04 d E =-.301022E-03
curvature: -0.27 expect dE=-0.553E-03 dE for cont linesearch -0.650E-04
ZBRENT: increasing intervall
opt : 0.4438 next Energy= -2429.195477 (dE=-0.401E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919545702E+04 -0.73651E-04 -0.59459E-03 1734 0.939E-02 0.114E-01
DAV: 2 -0.242919459724E+04 0.85978E-03 -0.13456E-03 2967 0.703E-02 0.956E-02
DAV: 3 -0.242919407271E+04 0.52453E-03 -0.11732E-03 2085 0.451E-02 0.950E-02
DAV: 4 -0.242919391383E+04 0.15888E-03 -0.26660E-04 2004 0.199E-02 0.952E-02
DAV: 5 -0.242919393899E+04 -0.25159E-04 -0.16451E-05 1446 0.403E-03 0.942E-02
DAV: 6 -0.242919495456E+04 -0.10156E-02 -0.51578E-04 2697 0.684E-02 0.955E-02
DAV: 7 -0.242919620770E+04 -0.12531E-02 -0.17313E-03 2310 0.107E-01 0.140E-01
DAV: 8 -0.242919767096E+04 -0.14633E-02 -0.23048E-03 2238 0.993E-02 0.196E-01
DAV: 9 -0.242919647455E+04 0.11964E-02 -0.17165E-03 2094 0.834E-02 0.158E-01
DAV: 10 -0.242919390783E+04 0.25667E-02 -0.25766E-03 2553 0.167E-01 0.154E-01
DAV: 11 -0.242919213227E+04 0.17756E-02 -0.39257E-03 2139 0.105E-01 0.206E-01
DAV: 12 -0.242919468037E+04 -0.25481E-02 -0.16856E-03 2148 0.142E-01 0.765E-02
DAV: 13 -0.242919571831E+04 -0.10379E-02 -0.17813E-03 2247 0.854E-02 0.725E-02
DAV: 14 -0.242919653724E+04 -0.81893E-03 -0.11639E-03 2328 0.704E-02 0.865E-02
DAV: 15 -0.242919711081E+04 -0.57357E-03 -0.58079E-04 2103 0.442E-02 0.101E-01
DAV: 16 -0.242919732340E+04 -0.21259E-03 -0.16325E-04 2049 0.183E-02 0.108E-01
DAV: 17 -0.242919772161E+04 -0.39821E-03 -0.27407E-05 1824 0.241E-02 0.113E-01
DAV: 18 -0.242920291982E+04 -0.51982E-02 -0.22590E-03 2724 0.219E-01 0.195E-01
DAV: 19 -0.242920673734E+04 -0.38175E-02 -0.58031E-03 2067 0.117E-01 0.264E-01
DAV: 20 -0.242920343602E+04 0.33013E-02 -0.17784E-03 2085 0.952E-02 0.238E-01
DAV: 21 -0.242920065397E+04 0.27820E-02 -0.15005E-03 2481 0.974E-02 0.186E-01
DAV: 22 -0.242919926750E+04 0.13865E-02 -0.16327E-03 2301 0.732E-02 0.146E-01
DAV: 23 -0.242919831566E+04 0.95184E-03 -0.36522E-04 2166 0.511E-02 0.127E-01
DAV: 24 -0.242919518080E+04 0.31349E-02 -0.18192E-03 2877 0.201E-01 0.103E-01
DAV: 25 -0.242919457473E+04 0.60607E-03 -0.46321E-03 2058 0.911E-02 0.989E-02
DAV: 26 -0.242919339163E+04 0.11831E-02 -0.70404E-04 2445 0.824E-02 0.135E-01
DAV: 27 -0.242919466927E+04 -0.12776E-02 -0.10566E-03 2112 0.780E-02 0.120E-01
DAV: 28 -0.242919517931E+04 -0.51004E-03 -0.53486E-04 2310 0.436E-02 0.117E-01
DAV: 29 -0.242919529665E+04 -0.11734E-03 -0.28547E-04 1959 0.178E-02 0.105E-01
DAV: 30 -0.242919534729E+04 -0.50644E-04 -0.59666E-06 1419 0.473E-03 0.104E-01
DAV: 31 -0.242919580422E+04 -0.45692E-03 -0.60827E-05 2229 0.408E-02 0.996E-02
DAV: 32 -0.242920117631E+04 -0.53721E-02 -0.35425E-03 2886 0.327E-01 0.170E-01
DAV: 33 -0.242920239649E+04 -0.12202E-02 -0.89558E-03 1923 0.715E-02 0.208E-01
DAV: 34 -0.242920296980E+04 -0.57331E-03 -0.12447E-04 2067 0.213E-02 0.215E-01
DAV: 35 -0.242920288909E+04 0.80711E-04 -0.60867E-05 1842 0.820E-03 0.217E-01
DAV: 36 -0.242920341916E+04 -0.53007E-03 -0.89513E-06 1527 0.163E-02 0.224E-01
DAV: 37 -0.242920546229E+04 -0.20431E-02 -0.28978E-04 2553 0.599E-02 0.254E-01
DAV: 38 -0.242920461197E+04 0.85031E-03 -0.18090E-04 2004 0.244E-02 0.252E-01
DAV: 39 -0.242920205931E+04 0.25527E-02 -0.37666E-04 2625 0.770E-02 0.214E-01
DAV: 40 -0.242920186833E+04 0.19098E-03 -0.47114E-04 1914 0.197E-02 0.199E-01
DAV: 41 -0.242919937015E+04 0.24982E-02 -0.45469E-04 2796 0.965E-02 0.158E-01
DAV: 42 -0.242919796630E+04 0.14039E-02 -0.14658E-03 2274 0.799E-02 0.123E-01
DAV: 43 -0.242919621281E+04 0.17535E-02 -0.94822E-04 2391 0.121E-01 0.964E-02
DAV: 44 -0.242919604730E+04 0.16551E-03 -0.26913E-03 2022 0.592E-02 0.109E-01
DAV: 45 -0.242919593620E+04 0.11110E-03 -0.12250E-04 2031 0.156E-02 0.114E-01
DAV: 46 -0.242919591882E+04 0.17381E-04 -0.27007E-05 1716 0.537E-03 0.117E-01
DAV: 47 -0.242919555101E+04 0.36781E-03 -0.34427E-05 2067 0.334E-02 0.121E-01
DAV: 48 -0.242919552714E+04 0.23874E-04 -0.88772E-05 1887 0.719E-03 0.125E-01
DAV: 49 -0.242919569986E+04 -0.17272E-03 -0.43838E-06 1509 0.152E-02 0.125E-01
DAV: 50 -0.242919574083E+04 -0.40968E-04 -0.26179E-05 1698 0.503E-03 0.124E-01
DAV: 51 -0.242919575623E+04 -0.15402E-04 -0.21865E-06 978 0.200E-03 0.123E-01
DAV: 52 -0.242919557576E+04 0.18047E-03 -0.14859E-06 1518 0.165E-02 0.125E-01
DAV: 53 -0.242919610736E+04 -0.53160E-03 -0.15635E-05 1914 0.427E-02 0.128E-01
DAV: 54 -0.242919612811E+04 -0.20752E-04 -0.77791E-05 1869 0.574E-03 0.126E-01
DAV: 55 -0.242919621979E+04 -0.91676E-04 -0.19864E-06 1464 0.903E-03 0.125E-01
DAV: 56 -0.242919616580E+04 0.53988E-04 -0.14204E-05 1347 0.400E-03 0.120E-01
DAV: 57 -0.242919358510E+04 0.25807E-02 -0.93040E-04 2652 0.174E-01 0.156E-01
DAV: 58 -0.242919337628E+04 0.20882E-03 -0.22759E-03 1959 0.398E-02 0.163E-01
DAV: 59 -0.242919332448E+04 0.51793E-04 -0.10663E-04 2049 0.104E-02 0.170E-01
DAV: 60 -0.242919335866E+04 -0.34181E-04 -0.10475E-06 1185 0.245E-03 0.169E-01
DAV: 61 -0.242919332800E+04 0.30660E-04 -0.58851E-07 1077 0.160E-03 0.169E-01
DAV: 62 -0.242919321191E+04 0.11609E-03 -0.36582E-06 1320 0.443E-03 0.172E-01
DAV: 63 -0.242919308370E+04 0.12821E-03 -0.77383E-06 1446 0.726E-03 0.177E-01
DAV: 64 -0.242919299814E+04 0.85560E-04 -0.14323E-05 1401 0.560E-03 0.181E-01
DAV: 65 -0.242919299625E+04 0.18856E-05 -0.25553E-06 1005 0.161E-03
80 F= -.24291930E+04 E0= -.24292119E+04 d E =0.207946E-02
curvature: -0.41 expect dE=-0.248E-02 dE for cont linesearch -0.541E-04
ZBRENT: increasing intervall
opt : 0.6002 next Energy= -2429.193119 (dE= 0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919283892E+04 0.15922E-03 -0.23757E-02 1716 0.188E-01 0.191E-01
DAV: 2 -0.242918912496E+04 0.37140E-02 -0.43178E-03 2472 0.967E-02 0.285E-01
DAV: 3 -0.242919188088E+04 -0.27559E-02 -0.11846E-03 2148 0.643E-02 0.231E-01
DAV: 4 -0.242919329327E+04 -0.14124E-02 -0.67026E-03 2715 0.854E-02 0.135E-01
DAV: 5 -0.242919451160E+04 -0.12183E-02 -0.27445E-03 2058 0.877E-02 0.118E-01
DAV: 6 -0.242919516640E+04 -0.65479E-03 -0.95091E-04 2094 0.528E-02 0.114E-01
DAV: 7 -0.242919563441E+04 -0.46802E-03 -0.16986E-04 2265 0.399E-02 0.108E-01
DAV: 8 -0.242919671004E+04 -0.10756E-02 -0.38312E-04 2508 0.865E-02 0.113E-01
DAV: 9 -0.242919774219E+04 -0.10322E-02 -0.14133E-03 2139 0.717E-02 0.149E-01
DAV: 10 -0.242919598864E+04 0.17535E-02 -0.10647E-03 2355 0.115E-01 0.140E-01
DAV: 11 -0.242919157629E+04 0.44124E-02 -0.49699E-03 2706 0.242E-01 0.237E-01
DAV: 12 -0.242919280413E+04 -0.12278E-02 -0.46068E-03 1914 0.607E-02 0.162E-01
DAV: 13 -0.242919213766E+04 0.66647E-03 -0.26401E-04 2022 0.272E-02 0.200E-01
DAV: 14 -0.242919220012E+04 -0.62463E-04 -0.63176E-05 1959 0.945E-03 0.198E-01
DAV: 15 -0.242919235402E+04 -0.15390E-03 -0.33629E-05 1752 0.836E-03 0.198E-01
DAV: 16 -0.242919408063E+04 -0.17266E-02 -0.75932E-04 2913 0.856E-02 0.171E-01
DAV: 17 -0.242919547587E+04 -0.13952E-02 -0.16233E-03 2517 0.953E-02 0.185E-01
DAV: 18 -0.242919564589E+04 -0.17002E-03 -0.11046E-03 1932 0.331E-02 0.213E-01
DAV: 19 -0.242919587129E+04 -0.22540E-03 -0.79894E-06 1554 0.181E-02 0.208E-01
DAV: 20 -0.242919586962E+04 0.16768E-05 -0.36497E-05 1851 0.522E-03
81 F= -.24291959E+04 E0= -.24292080E+04 d E =-.793900E-03
curvature: -0.93 expect dE=-0.336E-02 dE for cont linesearch -0.101E-07
trial: gam= 1.05413 g(F)= 0.363E-02 g(S)= 0.000E+00 ort = 0.111E-04 (trialstep = 0.255E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919643399E+04 -0.56270E-03 -0.85084E-02 1704 0.356E-01 0.228E-01
DAV: 2 -0.242919512793E+04 0.13061E-02 -0.62044E-03 2472 0.118E-01 0.132E-01
DAV: 3 -0.242919436400E+04 0.76393E-03 -0.48910E-03 2004 0.818E-02 0.150E-01
DAV: 4 -0.242919349666E+04 0.86733E-03 -0.14656E-03 2184 0.479E-02 0.138E-01
DAV: 5 -0.242919478847E+04 -0.12918E-02 -0.41306E-04 2364 0.619E-02 0.932E-02
DAV: 6 -0.242919604030E+04 -0.12518E-02 -0.25889E-03 2598 0.125E-01 0.780E-02
DAV: 7 -0.242919681520E+04 -0.77490E-03 -0.27567E-03 2049 0.701E-02 0.113E-01
DAV: 8 -0.242919698455E+04 -0.16935E-03 -0.33285E-04 2031 0.221E-02 0.115E-01
DAV: 9 -0.242919728378E+04 -0.29923E-03 -0.40149E-05 1869 0.240E-02 0.113E-01
DAV: 10 -0.242919692946E+04 0.35432E-03 -0.39059E-05 2058 0.270E-02 0.115E-01
DAV: 11 -0.242919521805E+04 0.17114E-02 -0.10877E-03 2787 0.132E-01 0.116E-01
DAV: 12 -0.242918654956E+04 0.86685E-02 -0.64702E-03 2580 0.272E-01 0.433E-01
DAV: 13 -0.242918952049E+04 -0.29709E-02 -0.71036E-03 1932 0.811E-02 0.311E-01
DAV: 14 -0.242918865084E+04 0.86965E-03 -0.30531E-04 1950 0.238E-02 0.344E-01
DAV: 15 -0.242918706514E+04 0.15857E-02 -0.14235E-04 1968 0.260E-02 0.394E-01
DAV: 16 -0.242919367006E+04 -0.66049E-02 -0.54431E-03 3039 0.208E-01 0.116E-01
DAV: 17 -0.242919430939E+04 -0.63933E-03 -0.34510E-03 1941 0.470E-02 0.188E-01
DAV: 18 -0.242919398464E+04 0.32475E-03 -0.46801E-05 1923 0.209E-02 0.215E-01
DAV: 19 -0.242919421565E+04 -0.23101E-03 -0.72540E-05 1968 0.154E-02 0.187E-01
DAV: 20 -0.242919447883E+04 -0.26318E-03 -0.65091E-05 1932 0.176E-02 0.154E-01
DAV: 21 -0.242919500247E+04 -0.52365E-03 -0.91459E-05 2184 0.340E-02 0.125E-01
DAV: 22 -0.242919571331E+04 -0.71084E-03 -0.26987E-04 2301 0.604E-02 0.867E-02
DAV: 23 -0.242919636536E+04 -0.65204E-03 -0.55524E-04 2211 0.628E-02 0.721E-02
DAV: 24 -0.242919648432E+04 -0.11896E-03 -0.62700E-04 1941 0.239E-02 0.885E-02
DAV: 25 -0.242919648184E+04 0.24775E-05 -0.78314E-06 1446 0.296E-03
82 F= -.24291965E+04 E0= -.24292077E+04 d E =-.612223E-03
trial-energy change: -0.000612 1 .order -0.000704 -0.000928 -0.000481
step: 0.5289(harm= 0.5289) dis= 0.00171 next Energy= -2429.196832 (dE=-0.963E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919662620E+04 -0.14188E-03 -0.98403E-02 1716 0.383E-01 0.127E-01
DAV: 2 -0.242919629482E+04 0.33137E-03 -0.33410E-03 2166 0.780E-02 0.853E-02
DAV: 3 -0.242919597694E+04 0.31788E-03 -0.16121E-03 2022 0.459E-02 0.758E-02
DAV: 4 -0.242919556577E+04 0.41117E-03 -0.43349E-04 2274 0.383E-02 0.656E-02
DAV: 5 -0.242919583819E+04 -0.27242E-03 -0.17819E-04 2076 0.233E-02 0.619E-02
DAV: 6 -0.242919656194E+04 -0.72375E-03 -0.70591E-04 2796 0.825E-02 0.617E-02
DAV: 7 -0.242919778384E+04 -0.12219E-02 -0.23236E-03 2427 0.121E-01 0.988E-02
DAV: 8 -0.242919753137E+04 0.25247E-03 -0.15817E-03 1968 0.464E-02 0.121E-01
DAV: 9 -0.242919675299E+04 0.77838E-03 -0.66405E-04 2760 0.717E-02 0.822E-02
DAV: 10 -0.242919511781E+04 0.16352E-02 -0.34102E-03 2796 0.172E-01 0.115E-01
DAV: 11 -0.242919577323E+04 -0.65542E-03 -0.24761E-03 1968 0.567E-02 0.122E-01
DAV: 12 -0.242919610392E+04 -0.33069E-03 -0.62129E-04 2706 0.605E-02 0.792E-02
DAV: 13 -0.242919698538E+04 -0.88146E-03 -0.16408E-03 2769 0.116E-01 0.701E-02
DAV: 14 -0.242919915242E+04 -0.21670E-02 -0.44169E-03 2634 0.163E-01 0.184E-01
DAV: 15 -0.242919944754E+04 -0.29512E-03 -0.32194E-03 1905 0.558E-02 0.239E-01
DAV: 16 -0.242920023407E+04 -0.78653E-03 -0.85267E-05 2256 0.372E-02 0.263E-01
DAV: 17 -0.242919999653E+04 0.23753E-03 -0.86855E-05 2013 0.127E-02 0.267E-01
DAV: 18 -0.242920070756E+04 -0.71102E-03 -0.48726E-05 2184 0.302E-02 0.285E-01
DAV: 19 -0.242919989483E+04 0.81273E-03 -0.49514E-05 2013 0.317E-02 0.266E-01
DAV: 20 -0.242919925528E+04 0.63955E-03 -0.25753E-04 2319 0.303E-02 0.250E-01
DAV: 21 -0.242919846754E+04 0.78774E-03 -0.39220E-04 2490 0.463E-02 0.217E-01
DAV: 22 -0.242919805607E+04 0.41147E-03 -0.43983E-04 2076 0.353E-02 0.178E-01
DAV: 23 -0.242919776880E+04 0.28728E-03 -0.82913E-05 2022 0.235E-02 0.165E-01
DAV: 24 -0.242919759092E+04 0.17787E-03 -0.12321E-04 2004 0.185E-02 0.148E-01
DAV: 25 -0.242919719846E+04 0.39246E-03 -0.52030E-05 2085 0.325E-02 0.130E-01
DAV: 26 -0.242919674707E+04 0.45139E-03 -0.32461E-04 2391 0.443E-02 0.110E-01
DAV: 27 -0.242919657932E+04 0.16775E-03 -0.37701E-04 2022 0.273E-02 0.905E-02
DAV: 28 -0.242919661368E+04 -0.34363E-04 -0.47025E-05 1770 0.750E-03 0.876E-02
DAV: 29 -0.242919661958E+04 -0.58956E-05 -0.20338E-06 978 0.164E-03
83 F= -.24291966E+04 E0= -.24292081E+04 d E =-.749964E-03
curvature: -1.18 expect dE=-0.444E-02 dE for cont linesearch -0.111E-04
trial: gam= 0.84261 g(F)= 0.377E-02 g(S)= 0.000E+00 ort = 0.390E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919731253E+04 -0.69885E-03 -0.12987E-01 1704 0.440E-01 0.135E-01
DAV: 2 -0.242919703899E+04 0.27354E-03 -0.35266E-03 2112 0.826E-02 0.925E-02
DAV: 3 -0.242919659148E+04 0.44751E-03 -0.12061E-03 2022 0.513E-02 0.856E-02
DAV: 4 -0.242919618909E+04 0.40239E-03 -0.47417E-04 2184 0.360E-02 0.794E-02
DAV: 5 -0.242919637732E+04 -0.18824E-03 -0.15993E-04 2004 0.159E-02 0.757E-02
DAV: 6 -0.242919719761E+04 -0.82029E-03 -0.73872E-04 2850 0.814E-02 0.694E-02
DAV: 7 -0.242919832019E+04 -0.11226E-02 -0.23780E-03 2418 0.115E-01 0.932E-02
DAV: 8 -0.242919978580E+04 -0.14656E-02 -0.26709E-03 2346 0.104E-01 0.158E-01
DAV: 9 -0.242919810400E+04 0.16818E-02 -0.18762E-03 2211 0.116E-01 0.159E-01
DAV: 10 -0.242919542279E+04 0.26812E-02 -0.42106E-03 2553 0.193E-01 0.171E-01
DAV: 11 -0.242919628876E+04 -0.86597E-03 -0.33958E-03 1914 0.559E-02 0.103E-01
DAV: 12 -0.242919715359E+04 -0.86483E-03 -0.32147E-04 2715 0.751E-02 0.863E-02
DAV: 13 -0.242919908429E+04 -0.19307E-02 -0.25304E-03 2670 0.171E-01 0.134E-01
DAV: 14 -0.242920038332E+04 -0.12990E-02 -0.46862E-03 2031 0.813E-02 0.218E-01
DAV: 15 -0.242920158696E+04 -0.12036E-02 -0.44678E-04 2742 0.629E-02 0.253E-01
DAV: 16 -0.242920124388E+04 0.34308E-03 -0.49120E-04 2049 0.269E-02 0.267E-01
DAV: 17 -0.242920156615E+04 -0.32227E-03 -0.11350E-05 1491 0.145E-02 0.273E-01
DAV: 18 -0.242919944209E+04 0.21241E-02 -0.50590E-04 2733 0.987E-02 0.215E-01
DAV: 19 -0.242919866800E+04 0.77409E-03 -0.17182E-03 2058 0.627E-02 0.163E-01
DAV: 20 -0.242919855037E+04 0.11763E-03 -0.52591E-04 2040 0.270E-02 0.139E-01
DAV: 21 -0.242919863405E+04 -0.83676E-04 -0.14551E-05 1527 0.772E-03 0.137E-01
DAV: 22 -0.242919847481E+04 0.15923E-03 -0.78719E-06 1500 0.111E-02 0.132E-01
DAV: 23 -0.242919748114E+04 0.99368E-03 -0.47686E-04 2760 0.806E-02 0.109E-01
DAV: 24 -0.242919727828E+04 0.20286E-03 -0.92366E-04 2022 0.362E-02 0.876E-02
DAV: 25 -0.242919727585E+04 0.24223E-05 -0.11775E-04 1914 0.110E-02 0.873E-02
DAV: 26 -0.242919727556E+04 0.29412E-06 -0.15778E-06 1068 0.127E-03
84 F= -.24291973E+04 E0= -.24292095E+04 d E =-.655980E-03
trial-energy change: -0.000656 1 .order -0.000898 -0.001270 -0.000527
step: 0.5292(harm= 0.5292) dis= 0.00168 next Energy= -2429.197704 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919734549E+04 -0.69637E-04 -0.65234E-02 1704 0.312E-01 0.115E-01
DAV: 2 -0.242919684648E+04 0.49901E-03 -0.21906E-03 2211 0.712E-02 0.863E-02
DAV: 3 -0.242919637405E+04 0.47242E-03 -0.11251E-03 2058 0.467E-02 0.881E-02
DAV: 4 -0.242919624288E+04 0.13117E-03 -0.25420E-04 2004 0.192E-02 0.916E-02
DAV: 5 -0.242919660189E+04 -0.35901E-03 -0.37132E-05 1986 0.203E-02 0.888E-02
DAV: 6 -0.242919792448E+04 -0.13226E-02 -0.13920E-03 2661 0.116E-01 0.119E-01
DAV: 7 -0.242919889158E+04 -0.96710E-03 -0.23256E-03 2058 0.819E-02 0.150E-01
DAV: 8 -0.242919834217E+04 0.54942E-03 -0.99355E-04 2067 0.523E-02 0.120E-01
DAV: 9 -0.242919700486E+04 0.13373E-02 -0.92975E-04 2517 0.108E-01 0.114E-01
DAV: 10 -0.242918979930E+04 0.72056E-02 -0.42306E-03 2562 0.253E-01 0.378E-01
DAV: 11 -0.242919426748E+04 -0.44682E-02 -0.44193E-03 2004 0.117E-01 0.174E-01
DAV: 12 -0.242919501852E+04 -0.75104E-03 -0.69610E-04 2283 0.367E-02 0.147E-01
DAV: 13 -0.242919449889E+04 0.51963E-03 -0.26404E-04 2058 0.287E-02 0.183E-01
DAV: 14 -0.242919388373E+04 0.61516E-03 -0.12337E-04 2139 0.352E-02 0.228E-01
DAV: 15 -0.242919396420E+04 -0.80475E-04 -0.15415E-04 2022 0.175E-02 0.227E-01
DAV: 16 -0.242919416511E+04 -0.20091E-03 -0.31199E-05 1878 0.100E-02 0.219E-01
DAV: 17 -0.242919411229E+04 0.52817E-04 -0.12760E-05 1347 0.458E-03 0.225E-01
DAV: 18 -0.242919411871E+04 -0.64214E-05 -0.11362E-06 1023 0.183E-03
85 F= -.24291941E+04 E0= -.24292152E+04 d E =0.250087E-02
curvature: -1.03 expect dE=-0.110E-01 dE for cont linesearch -0.627E-04
ZBRENT: interpolating
opt : 0.4486 next Energy= -2429.194158 (dE= 0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919460727E+04 -0.49498E-03 -0.87986E-03 1878 0.117E-01 0.195E-01
DAV: 2 -0.242919024725E+04 0.43600E-02 -0.57090E-03 2922 0.123E-01 0.285E-01
DAV: 3 -0.242919431170E+04 -0.40644E-02 -0.27343E-03 2472 0.890E-02 0.258E-01
DAV: 4 -0.242919682084E+04 -0.25091E-02 -0.11444E-02 2877 0.159E-01 0.122E-01
DAV: 5 -0.242919802794E+04 -0.12071E-02 -0.37831E-03 2049 0.886E-02 0.153E-01
DAV: 6 -0.242919741357E+04 0.61437E-03 -0.99646E-04 2094 0.628E-02 0.195E-01
DAV: 7 -0.242919765058E+04 -0.23701E-03 -0.66526E-05 1842 0.205E-02 0.180E-01
DAV: 8 -0.242919780277E+04 -0.15219E-03 -0.81977E-05 2274 0.367E-02 0.164E-01
DAV: 9 -0.242919858285E+04 -0.78008E-03 -0.62017E-04 2571 0.961E-02 0.149E-01
DAV: 10 -0.242919967551E+04 -0.10927E-02 -0.14730E-03 2202 0.835E-02 0.171E-01
DAV: 11 -0.242919905005E+04 0.62546E-03 -0.73876E-04 2076 0.502E-02 0.187E-01
DAV: 12 -0.242919874218E+04 0.30787E-03 -0.18244E-04 2103 0.246E-02 0.177E-01
DAV: 13 -0.242919783601E+04 0.90616E-03 -0.28986E-04 2796 0.732E-02 0.167E-01
DAV: 14 -0.242919486599E+04 0.29700E-02 -0.22252E-03 2706 0.178E-01 0.222E-01
DAV: 15 -0.242918934804E+04 0.55179E-02 -0.66368E-03 2418 0.175E-01 0.383E-01
DAV: 16 -0.242919654289E+04 -0.71948E-02 -0.12080E-02 2454 0.286E-01 0.822E-02
DAV: 17 -0.242919741456E+04 -0.87167E-03 -0.41676E-03 1959 0.465E-02 0.115E-01
DAV: 18 -0.242919778267E+04 -0.36811E-03 -0.10686E-04 2328 0.330E-02 0.109E-01
DAV: 19 -0.242919827718E+04 -0.49452E-03 -0.15646E-04 2463 0.471E-02 0.103E-01
DAV: 20 -0.242919860592E+04 -0.32874E-03 -0.34096E-04 2022 0.314E-02 0.113E-01
DAV: 21 -0.242919849669E+04 0.10923E-03 -0.12071E-04 1995 0.143E-02 0.121E-01
DAV: 22 -0.242919876280E+04 -0.26610E-03 0.39698E-07 1545 0.219E-02 0.124E-01
DAV: 23 -0.242919820219E+04 0.56061E-03 -0.12721E-05 1923 0.451E-02 0.119E-01
DAV: 24 -0.242919784366E+04 0.35853E-03 -0.24044E-04 2184 0.329E-02 0.119E-01
DAV: 25 -0.242919723990E+04 0.60376E-03 -0.20991E-04 2328 0.538E-02 0.126E-01
DAV: 26 -0.242919663788E+04 0.60202E-03 -0.54788E-04 2328 0.538E-02 0.132E-01
DAV: 27 -0.242919655729E+04 0.80588E-04 -0.42687E-04 1977 0.223E-02 0.121E-01
DAV: 28 -0.242919613534E+04 0.42196E-03 -0.30345E-05 1995 0.258E-02 0.135E-01
DAV: 29 -0.242919606958E+04 0.65757E-04 -0.57334E-05 1887 0.688E-03 0.136E-01
DAV: 30 -0.242919624290E+04 -0.17332E-03 -0.86066E-06 1554 0.135E-02 0.136E-01
DAV: 31 -0.242919628908E+04 -0.46182E-04 -0.77149E-05 1941 0.101E-02 0.150E-01
DAV: 32 -0.242919626720E+04 0.21879E-04 -0.58771E-06 1032 0.307E-03 0.152E-01
DAV: 33 -0.242919626699E+04 0.21717E-06 -0.89332E-07 978 0.103E-03
86 F= -.24291963E+04 E0= -.24292122E+04 d E =0.352595E-03
curvature: -0.65 expect dE=-0.294E-02 dE for cont linesearch -0.839E-08
trial: gam= 1.42948 g(F)= 0.451E-02 g(S)= 0.000E+00 ort = 0.143E-04 (trialstep = 0.145E+00)
search vector abs. value= 0.371E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919670617E+04 -0.43897E-03 -0.61136E-02 1704 0.301E-01 0.157E-01
DAV: 2 -0.242919520596E+04 0.15002E-02 -0.35464E-03 2472 0.100E-01 0.165E-01
DAV: 3 -0.242919514645E+04 0.59508E-04 -0.13290E-03 1905 0.363E-02 0.152E-01
DAV: 4 -0.242919538757E+04 -0.24112E-03 -0.49545E-04 2004 0.308E-02 0.170E-01
DAV: 5 -0.242919627517E+04 -0.88760E-03 -0.29487E-03 1941 0.589E-02 0.283E-01
DAV: 6 -0.242919668979E+04 -0.41462E-03 -0.12137E-03 2049 0.547E-02 0.146E-01
DAV: 7 -0.242919905738E+04 -0.23676E-02 -0.86550E-03 2031 0.135E-01 0.294E-01
DAV: 8 -0.242920055115E+04 -0.14938E-02 -0.24254E-03 2265 0.110E-01 0.350E-01
DAV: 9 -0.242920088052E+04 -0.32937E-03 -0.21132E-03 2031 0.519E-02 0.315E-01
DAV: 10 -0.242920106240E+04 -0.18188E-03 -0.13748E-04 2679 0.302E-02 0.301E-01
DAV: 11 -0.242919953140E+04 0.15310E-02 -0.55730E-04 2337 0.833E-02 0.239E-01
DAV: 12 -0.242919225611E+04 0.72753E-02 -0.72807E-03 2382 0.310E-01 0.276E-01
DAV: 13 -0.242919936475E+04 -0.71086E-02 -0.93814E-03 3003 0.416E-01 0.247E-01
DAV: 14 -0.242920193046E+04 -0.25657E-02 -0.11651E-02 2022 0.115E-01 0.318E-01
DAV: 15 -0.242920444380E+04 -0.25133E-02 -0.33305E-03 2445 0.967E-02 0.470E-01
DAV: 16 -0.242920460686E+04 -0.16305E-03 -0.81037E-04 1923 0.291E-02 0.501E-01
DAV: 17 -0.242920455915E+04 0.47706E-04 -0.39857E-05 1932 0.873E-03 0.515E-01
DAV: 18 -0.242920445384E+04 0.10531E-03 -0.12477E-05 1356 0.752E-03 0.514E-01
DAV: 19 -0.242920445865E+04 -0.48057E-05 -0.60057E-06 1059 0.410E-03
87 F= -.24292045E+04 E0= -.24292130E+04 d E =-.819166E-02
trial-energy change: -0.008192 1 .order -0.000415 -0.000656 -0.000173
step: 0.1454(harm= 0.1967) dis= 0.00075 next Energy= -2429.204459 (dE=-0.819E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920457622E+04 -0.12238E-03 -0.44847E-04 2355 0.366E-02 0.568E-01
DAV: 2 -0.242919945239E+04 0.51238E-02 -0.18428E-02 2427 0.208E-01 0.315E-01
DAV: 3 -0.242919931489E+04 0.13750E-03 -0.20574E-02 2067 0.128E-01 0.253E-01
DAV: 4 -0.242919824371E+04 0.10712E-02 -0.76472E-03 2157 0.750E-02 0.817E-02
DAV: 5 -0.242919773239E+04 0.51133E-03 -0.10776E-03 2022 0.528E-02 0.584E-02
DAV: 6 -0.242919722596E+04 0.50643E-03 -0.34665E-04 2229 0.518E-02 0.597E-02
DAV: 7 -0.242919773893E+04 -0.51297E-03 -0.32384E-04 2148 0.479E-02 0.568E-02
DAV: 8 -0.242919874830E+04 -0.10094E-02 -0.12974E-03 2760 0.115E-01 0.651E-02
DAV: 9 -0.242920149558E+04 -0.27473E-02 -0.39443E-03 2463 0.191E-01 0.148E-01
DAV: 10 -0.242919643475E+04 0.50608E-02 -0.68297E-03 2670 0.348E-01 0.129E-01
DAV: 11 -0.242919277040E+04 0.36643E-02 -0.11619E-02 2454 0.186E-01 0.259E-01
DAV: 12 -0.242919711254E+04 -0.43421E-02 -0.44738E-03 2490 0.202E-01 0.587E-02
DAV: 13 -0.242919794110E+04 -0.82856E-03 -0.31055E-03 2049 0.680E-02 0.691E-02
DAV: 14 -0.242919900577E+04 -0.10647E-02 -0.72276E-04 2778 0.105E-01 0.917E-02
DAV: 15 -0.242920009194E+04 -0.10862E-02 -0.19713E-03 2040 0.838E-02 0.136E-01
DAV: 16 -0.242920020883E+04 -0.11689E-03 -0.92278E-04 1932 0.302E-02 0.159E-01
DAV: 17 -0.242920019763E+04 0.11198E-04 -0.11857E-05 1554 0.349E-03 0.160E-01
DAV: 18 -0.242920051934E+04 -0.32171E-03 -0.96735E-06 1617 0.189E-02 0.168E-01
DAV: 19 -0.242920052465E+04 -0.53111E-05 -0.39350E-05 1788 0.474E-03
88 F= -.24292005E+04 E0= -.24292097E+04 d E =-.425767E-02
curvature: -0.02 expect dE=-0.652E-04 dE for cont linesearch -0.897E-06
ZBRENT: increasing intervall
opt : 0.1465 next Energy= -2429.200526 (dE=-0.426E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920042603E+04 0.93308E-04 -0.64497E-06 1104 0.597E-03 0.168E-01
DAV: 2 -0.242919906203E+04 0.13640E-02 -0.35108E-03 2778 0.103E-01 0.991E-02
DAV: 3 -0.242919866602E+04 0.39601E-03 -0.39576E-03 2031 0.655E-02 0.925E-02
DAV: 4 -0.242919820176E+04 0.46426E-03 -0.88429E-04 2067 0.455E-02 0.517E-02
DAV: 5 -0.242919757102E+04 0.63074E-03 -0.38972E-04 2301 0.585E-02 0.501E-02
DAV: 6 -0.242919716957E+04 0.40145E-03 -0.64381E-04 2049 0.447E-02 0.571E-02
DAV: 7 -0.242919743188E+04 -0.26231E-03 -0.31235E-04 2013 0.255E-02 0.754E-02
DAV: 8 -0.242920169495E+04 -0.42631E-02 -0.35078E-03 2823 0.351E-01 0.141E-01
DAV: 9 -0.242920006628E+04 0.16287E-02 -0.37995E-03 2031 0.126E-01 0.111E-01
DAV: 10 -0.242919909142E+04 0.97486E-03 -0.84305E-04 2706 0.828E-02 0.820E-02
DAV: 11 -0.242919839341E+04 0.69802E-03 -0.17386E-03 2616 0.979E-02 0.876E-02
DAV: 12 -0.242919470074E+04 0.36927E-02 -0.18395E-03 2832 0.237E-01 0.195E-01
DAV: 13 -0.242919874364E+04 -0.40429E-02 -0.29851E-03 2886 0.313E-01 0.801E-02
DAV: 14 -0.242919918882E+04 -0.44518E-03 -0.26930E-03 1995 0.355E-02 0.829E-02
DAV: 15 -0.242920042099E+04 -0.12322E-02 -0.41976E-04 2778 0.861E-02 0.109E-01
DAV: 16 -0.242920241414E+04 -0.19932E-02 -0.16525E-03 2373 0.107E-01 0.160E-01
DAV: 17 -0.242920384837E+04 -0.14342E-02 -0.21980E-03 2067 0.682E-02 0.213E-01
DAV: 18 -0.242920373085E+04 0.11752E-03 -0.52737E-04 1950 0.226E-02 0.227E-01
DAV: 19 -0.242920401221E+04 -0.28136E-03 -0.77278E-06 1419 0.106E-02 0.228E-01
DAV: 20 -0.242920439322E+04 -0.38100E-03 -0.24068E-05 1707 0.138E-02 0.230E-01
DAV: 21 -0.242920721897E+04 -0.28258E-02 -0.50169E-04 2688 0.883E-02 0.269E-01
DAV: 22 -0.242920575691E+04 0.14621E-02 -0.24683E-04 2085 0.425E-02 0.259E-01
DAV: 23 -0.242920591740E+04 -0.16049E-03 -0.61092E-05 1860 0.789E-03 0.259E-01
DAV: 24 -0.242920578806E+04 0.12933E-03 -0.49187E-06 1257 0.417E-03 0.259E-01
DAV: 25 -0.242920566903E+04 0.11904E-03 -0.28066E-06 1338 0.394E-03 0.258E-01
DAV: 26 -0.242920492178E+04 0.74724E-03 -0.23364E-05 1743 0.245E-02 0.251E-01
DAV: 27 -0.242920343675E+04 0.14850E-02 -0.24519E-04 2400 0.525E-02 0.236E-01
DAV: 28 -0.242920235977E+04 0.10770E-02 -0.50303E-04 2220 0.468E-02 0.211E-01
DAV: 29 -0.242920239807E+04 -0.38299E-04 -0.31119E-04 1860 0.168E-02 0.197E-01
DAV: 30 -0.242920226346E+04 0.13461E-03 -0.33138E-06 1401 0.604E-03 0.195E-01
DAV: 31 -0.242920240652E+04 -0.14306E-03 -0.21892E-06 1356 0.583E-03 0.196E-01
DAV: 32 -0.242920204266E+04 0.36386E-03 -0.55181E-06 1527 0.152E-02 0.193E-01
DAV: 33 -0.242920199583E+04 0.46827E-04 -0.22218E-05 1635 0.396E-03 0.190E-01
DAV: 34 -0.242920132743E+04 0.66840E-03 -0.45893E-05 2049 0.306E-02 0.184E-01
DAV: 35 -0.242920093999E+04 0.38744E-03 -0.12955E-04 2067 0.223E-02 0.186E-01
DAV: 36 -0.242920110209E+04 -0.16210E-03 -0.46126E-05 1878 0.967E-03 0.184E-01
DAV: 37 -0.242920091256E+04 0.18953E-03 -0.33527E-06 1338 0.965E-03 0.182E-01
DAV: 38 -0.242920024318E+04 0.66938E-03 -0.12307E-04 2265 0.365E-02 0.158E-01
DAV: 39 -0.242919991900E+04 0.32418E-03 -0.19814E-04 2067 0.248E-02 0.146E-01
DAV: 40 -0.242919991558E+04 0.34202E-05 -0.84428E-05 1860 0.904E-03
89 F= -.24291999E+04 E0= -.24292094E+04 d E =-.364859E-02
curvature: -0.03 expect dE=-0.114E-03 dE for cont linesearch -0.190E-05
ZBRENT: increasing intervall
opt : 0.1486 next Energy= -2429.199919 (dE=-0.365E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919991352E+04 0.54738E-05 -0.13612E-05 1050 0.460E-03 0.139E-01
DAV: 2 -0.242919885709E+04 0.10564E-02 -0.23346E-03 2805 0.863E-02 0.870E-02
DAV: 3 -0.242919847852E+04 0.37857E-03 -0.27431E-03 2049 0.578E-02 0.824E-02
DAV: 4 -0.242919802330E+04 0.45521E-03 -0.67571E-04 2220 0.457E-02 0.512E-02
DAV: 5 -0.242919732610E+04 0.69720E-03 -0.31254E-04 2346 0.628E-02 0.550E-02
DAV: 6 -0.242919869443E+04 -0.13683E-02 -0.57818E-04 2490 0.129E-01 0.551E-02
DAV: 7 -0.242920030343E+04 -0.16090E-02 -0.26861E-03 2427 0.128E-01 0.895E-02
DAV: 8 -0.242919729863E+04 0.30048E-02 -0.25223E-03 2580 0.238E-01 0.835E-02
DAV: 9 -0.242919538721E+04 0.19114E-02 -0.50080E-03 2373 0.143E-01 0.152E-01
DAV: 10 -0.242919766645E+04 -0.22792E-02 -0.17096E-03 2562 0.156E-01 0.619E-02
DAV: 11 -0.242919919402E+04 -0.15276E-02 -0.30088E-03 2733 0.153E-01 0.763E-02
DAV: 12 -0.242920117123E+04 -0.19772E-02 -0.38753E-03 2346 0.129E-01 0.147E-01
DAV: 13 -0.242920438845E+04 -0.32172E-02 -0.20406E-03 2382 0.146E-01 0.220E-01
DAV: 14 -0.242920554637E+04 -0.11579E-02 -0.37275E-03 1977 0.671E-02 0.283E-01
DAV: 15 -0.242920664829E+04 -0.11019E-02 -0.12484E-04 2463 0.340E-02 0.296E-01
DAV: 16 -0.242920678485E+04 -0.13656E-03 -0.11589E-04 1977 0.109E-02 0.295E-01
DAV: 17 -0.242920726735E+04 -0.48250E-03 -0.84719E-06 1500 0.138E-02 0.298E-01
DAV: 18 -0.242920590638E+04 0.13610E-02 -0.60124E-05 1941 0.388E-02 0.292E-01
DAV: 19 -0.242920565573E+04 0.25065E-03 -0.87015E-05 1914 0.102E-02 0.286E-01
DAV: 20 -0.242920474794E+04 0.90779E-03 -0.35117E-05 1878 0.295E-02 0.278E-01
DAV: 21 -0.242920335051E+04 0.13974E-02 -0.27194E-04 2337 0.505E-02 0.262E-01
DAV: 22 -0.242920161319E+04 0.17373E-02 -0.59906E-04 2301 0.747E-02 0.235E-01
DAV: 23 -0.242920084681E+04 0.76638E-03 -0.13101E-03 2031 0.535E-02 0.185E-01
DAV: 24 -0.242920008017E+04 0.76665E-03 -0.12140E-04 2472 0.482E-02 0.171E-01
DAV: 25 -0.242920007598E+04 0.41873E-05 -0.29854E-04 1950 0.165E-02 0.155E-01
DAV: 26 -0.242919927824E+04 0.79774E-03 -0.12207E-04 2391 0.541E-02 0.152E-01
DAV: 27 -0.242919801392E+04 0.12643E-02 -0.82744E-04 2436 0.104E-01 0.155E-01
DAV: 28 -0.242919829253E+04 -0.27861E-03 -0.88655E-04 1905 0.284E-02 0.121E-01
DAV: 29 -0.242919835229E+04 -0.59760E-04 -0.31512E-05 1743 0.802E-03 0.121E-01
DAV: 30 -0.242919840712E+04 -0.54826E-04 -0.39824E-06 1329 0.616E-03 0.119E-01
DAV: 31 -0.242919841097E+04 -0.38518E-05 -0.66661E-06 1014 0.270E-03
90 F= -.24291984E+04 E0= -.24292096E+04 d E =-.214398E-02
curvature: -0.06 expect dE=-0.133E-03 dE for cont linesearch -0.530E-05
ZBRENT: increasing intervall
opt : 0.1528 next Energy= -2429.198421 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919840820E+04 -0.10780E-05 -0.52718E-05 1464 0.890E-03 0.122E-01
DAV: 2 -0.242919775272E+04 0.65547E-03 -0.16004E-03 2679 0.680E-02 0.804E-02
DAV: 3 -0.242919740980E+04 0.34292E-03 -0.16567E-03 2049 0.488E-02 0.813E-02
DAV: 4 -0.242919697076E+04 0.43904E-03 -0.49942E-04 2400 0.394E-02 0.697E-02
DAV: 5 -0.242919757109E+04 -0.60033E-03 -0.25544E-04 2319 0.485E-02 0.606E-02
DAV: 6 -0.242919980068E+04 -0.22296E-02 -0.39500E-03 2895 0.220E-01 0.113E-01
DAV: 7 -0.242919857243E+04 0.12282E-02 -0.21086E-03 2121 0.116E-01 0.113E-01
DAV: 8 -0.242919792571E+04 0.64672E-03 -0.10725E-03 2580 0.672E-02 0.857E-02
DAV: 9 -0.242919745702E+04 0.46869E-03 -0.75682E-04 2301 0.582E-02 0.775E-02
DAV: 10 -0.242919357911E+04 0.38779E-02 -0.15245E-03 2913 0.194E-01 0.243E-01
DAV: 11 -0.242919517063E+04 -0.15915E-02 -0.20987E-03 1977 0.586E-02 0.160E-01
DAV: 12 -0.242919600504E+04 -0.83441E-03 -0.29182E-04 2319 0.494E-02 0.117E-01
DAV: 13 -0.242919629175E+04 -0.28671E-03 -0.71679E-04 2031 0.326E-02 0.112E-01
DAV: 14 -0.242919652165E+04 -0.22990E-03 -0.94962E-05 2238 0.193E-02 0.110E-01
DAV: 15 -0.242919712842E+04 -0.60677E-03 -0.87464E-05 2337 0.467E-02 0.873E-02
DAV: 16 -0.242919762933E+04 -0.50092E-03 -0.47683E-04 2238 0.476E-02 0.890E-02
DAV: 17 -0.242919800322E+04 -0.37389E-03 -0.37679E-04 2265 0.396E-02 0.992E-02
DAV: 18 -0.242919813346E+04 -0.13024E-03 -0.16956E-04 2040 0.172E-02 0.109E-01
DAV: 19 -0.242919817142E+04 -0.37960E-04 -0.13066E-05 1365 0.512E-03 0.109E-01
DAV: 20 -0.242919819857E+04 -0.27146E-04 -0.19233E-06 1284 0.360E-03 0.107E-01
DAV: 21 -0.242919846594E+04 -0.26737E-03 -0.37355E-05 1995 0.270E-02 0.963E-02
DAV: 22 -0.242919877414E+04 -0.30820E-03 -0.12411E-04 2184 0.291E-02 0.974E-02
DAV: 23 -0.242919882191E+04 -0.47768E-04 -0.12349E-04 1869 0.104E-02 0.108E-01
DAV: 24 -0.242919878584E+04 0.36067E-04 -0.17985E-06 1032 0.332E-03 0.108E-01
DAV: 25 -0.242919882871E+04 -0.42866E-04 -0.32974E-06 1221 0.433E-03 0.104E-01
DAV: 26 -0.242919890777E+04 -0.79064E-04 -0.78431E-06 1419 0.730E-03 0.994E-02
DAV: 27 -0.242919890776E+04 0.87603E-08 -0.49212E-06 1086 0.208E-03
91 F= -.24291989E+04 E0= -.24292092E+04 d E =-.264078E-02
curvature: -0.10 expect dE=-0.286E-03 dE for cont linesearch -0.771E-05
ZBRENT: increasing intervall
opt : 0.1613 next Energy= -2429.198920 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919892401E+04 -0.16237E-04 -0.20989E-04 1680 0.176E-02 0.101E-01
DAV: 2 -0.242919826607E+04 0.65793E-03 -0.13579E-03 2724 0.644E-02 0.702E-02
DAV: 3 -0.242919796324E+04 0.30284E-03 -0.14765E-03 2058 0.442E-02 0.648E-02
DAV: 4 -0.242919752720E+04 0.43603E-03 -0.34327E-04 2337 0.437E-02 0.540E-02
DAV: 5 -0.242919808321E+04 -0.55600E-03 -0.26093E-04 2256 0.513E-02 0.537E-02
DAV: 6 -0.242920040654E+04 -0.23233E-02 -0.28331E-03 2742 0.204E-01 0.105E-01
DAV: 7 -0.242919703388E+04 0.33727E-02 -0.29797E-03 2841 0.276E-01 0.849E-02
DAV: 8 -0.242919858591E+04 -0.15520E-02 -0.11896E-04 2805 0.136E-01 0.624E-02
DAV: 9 -0.242919931380E+04 -0.72790E-03 -0.12032E-03 2238 0.618E-02 0.958E-02
DAV: 10 -0.242920262590E+04 -0.33121E-02 -0.23067E-03 2904 0.194E-01 0.176E-01
DAV: 11 -0.242920236148E+04 0.26442E-03 -0.34361E-03 1923 0.531E-02 0.213E-01
DAV: 12 -0.242920224127E+04 0.12021E-03 -0.11609E-04 2112 0.121E-02 0.213E-01
DAV: 13 -0.242920193236E+04 0.30892E-03 -0.12553E-05 1608 0.134E-02 0.206E-01
DAV: 14 -0.242920242016E+04 -0.48780E-03 -0.40974E-05 1968 0.228E-02 0.203E-01
DAV: 15 -0.242920423677E+04 -0.18166E-02 -0.36579E-04 2256 0.709E-02 0.220E-01
DAV: 16 -0.242920520037E+04 -0.96361E-03 -0.55328E-04 2058 0.339E-02 0.243E-01
DAV: 17 -0.242920448309E+04 0.71728E-03 -0.19883E-04 2031 0.253E-02 0.231E-01
DAV: 18 -0.242920460910E+04 -0.12601E-03 -0.29247E-05 1644 0.645E-03 0.232E-01
DAV: 19 -0.242920377934E+04 0.82975E-03 -0.16012E-04 2418 0.335E-02 0.218E-01
DAV: 20 -0.242920361165E+04 0.16770E-03 -0.18337E-04 1968 0.147E-02 0.212E-01
DAV: 21 -0.242920380364E+04 -0.19199E-03 -0.10586E-05 1455 0.749E-03 0.216E-01
DAV: 22 -0.242920408655E+04 -0.28290E-03 -0.18954E-05 1608 0.122E-02 0.219E-01
DAV: 23 -0.242920330129E+04 0.78526E-03 -0.36787E-04 2085 0.314E-02 0.206E-01
DAV: 24 -0.242920347569E+04 -0.17440E-03 -0.32878E-04 1968 0.183E-02 0.233E-01
DAV: 25 -0.242920340277E+04 0.72911E-04 -0.47083E-05 1770 0.764E-03 0.223E-01
DAV: 26 -0.242920347046E+04 -0.67682E-04 -0.26507E-06 1068 0.297E-03 0.223E-01
DAV: 27 -0.242920347175E+04 -0.12907E-05 -0.85259E-07 924 0.929E-04
92 F= -.24292035E+04 E0= -.24292119E+04 d E =-.720476E-02
curvature: -0.16 expect dE=-0.107E-02 dE for cont linesearch -0.350E-05
trial: gam= 1.39641 g(F)= 0.655E-02 g(S)= 0.000E+00 ort = 0.891E-03 (trialstep = 0.676E-01)
search vector abs. value= 0.814E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920373055E+04 -0.26009E-03 -0.30206E-02 1704 0.212E-01 0.226E-01
DAV: 2 -0.242920094647E+04 0.27841E-02 -0.81544E-03 2706 0.143E-01 0.145E-01
DAV: 3 -0.242920019850E+04 0.74796E-03 -0.87077E-03 2058 0.891E-02 0.117E-01
DAV: 4 -0.242919933569E+04 0.86282E-03 -0.13772E-03 2058 0.663E-02 0.613E-02
DAV: 5 -0.242919817762E+04 0.11581E-02 -0.73821E-04 2571 0.978E-02 0.500E-02
DAV: 6 -0.242919623376E+04 0.19439E-02 -0.15475E-03 2328 0.141E-01 0.119E-01
DAV: 7 -0.242919928128E+04 -0.30475E-02 -0.24583E-03 2553 0.245E-01 0.619E-02
DAV: 8 -0.242919994992E+04 -0.66864E-03 -0.29195E-03 2004 0.472E-02 0.931E-02
DAV: 9 -0.242919992809E+04 0.21828E-04 -0.22899E-04 1995 0.153E-02 0.989E-02
DAV: 10 -0.242920270050E+04 -0.27724E-02 -0.10058E-03 2652 0.149E-01 0.149E-01
DAV: 11 -0.242920181293E+04 0.88757E-03 -0.75520E-04 1995 0.472E-02 0.146E-01
DAV: 12 -0.242920143111E+04 0.38182E-03 -0.15862E-04 2157 0.248E-02 0.155E-01
DAV: 13 -0.242920186290E+04 -0.43179E-03 -0.20331E-04 2022 0.260E-02 0.191E-01
DAV: 14 -0.242920139526E+04 0.46764E-03 -0.65087E-05 2112 0.238E-02 0.187E-01
DAV: 15 -0.242920161423E+04 -0.21897E-03 -0.11909E-05 1563 0.114E-02 0.192E-01
DAV: 16 -0.242920127049E+04 0.34374E-03 -0.80270E-06 1554 0.172E-02 0.182E-01
DAV: 17 -0.242919957073E+04 0.16998E-02 -0.59242E-04 2859 0.102E-01 0.123E-01
DAV: 18 -0.242919849360E+04 0.10771E-02 -0.19238E-03 2436 0.103E-01 0.894E-02
DAV: 19 -0.242919906428E+04 -0.57068E-03 -0.85214E-04 2040 0.510E-02 0.844E-02
DAV: 20 -0.242919876213E+04 0.30215E-03 -0.11331E-04 2013 0.296E-02 0.958E-02
DAV: 21 -0.242919780359E+04 0.95854E-03 -0.37338E-04 2598 0.861E-02 0.980E-02
DAV: 22 -0.242919673031E+04 0.10733E-02 -0.13226E-03 2328 0.886E-02 0.123E-01
DAV: 23 -0.242919735080E+04 -0.62049E-03 -0.92313E-04 2031 0.448E-02 0.887E-02
DAV: 24 -0.242919721465E+04 0.13615E-03 -0.39001E-05 1644 0.136E-02 0.969E-02
DAV: 25 -0.242919731617E+04 -0.10152E-03 -0.12754E-05 1530 0.851E-03 0.930E-02
DAV: 26 -0.242919732155E+04 -0.53837E-05 -0.78961E-06 1050 0.245E-03
93 F= -.24291973E+04 E0= -.24292122E+04 d E =0.615020E-02
trial-energy change: 0.006150 1 .order -0.000373 -0.000526 -0.000220
step: 0.1160(harm= 0.1160) dis= 0.00091 next Energy= -2429.203924 (dE=-0.452E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919747013E+04 -0.15397E-03 -0.15544E-02 1704 0.152E-01 0.984E-02
DAV: 2 -0.242919668446E+04 0.78567E-03 -0.11184E-03 2544 0.594E-02 0.106E-01
DAV: 3 -0.242919674785E+04 -0.63381E-04 -0.37117E-04 1923 0.180E-02 0.103E-01
DAV: 4 -0.242919702572E+04 -0.27787E-03 -0.32096E-04 2391 0.286E-02 0.896E-02
DAV: 5 -0.242919776468E+04 -0.73896E-03 -0.20841E-03 2004 0.610E-02 0.164E-01
DAV: 6 -0.242919874352E+04 -0.97884E-03 -0.10019E-03 2166 0.633E-02 0.213E-01
DAV: 7 -0.242919987984E+04 -0.11363E-02 -0.18612E-03 2058 0.708E-02 0.298E-01
DAV: 8 -0.242920063111E+04 -0.75127E-03 -0.56203E-04 2148 0.489E-02 0.335E-01
DAV: 9 -0.242920118647E+04 -0.55536E-03 -0.34948E-04 1995 0.342E-02 0.366E-01
DAV: 10 -0.242919991501E+04 0.12715E-02 -0.35221E-04 2553 0.641E-02 0.334E-01
DAV: 11 -0.242920016486E+04 -0.24985E-03 -0.19667E-04 1941 0.151E-02 0.325E-01
DAV: 12 -0.242919940719E+04 0.75768E-03 -0.14727E-04 2481 0.494E-02 0.313E-01
DAV: 13 -0.242920014167E+04 -0.73449E-03 -0.69345E-05 2184 0.295E-02 0.335E-01
DAV: 14 -0.242920171131E+04 -0.15696E-02 -0.10244E-03 2697 0.704E-02 0.397E-01
DAV: 15 -0.242920168372E+04 0.27585E-04 -0.53906E-04 1905 0.227E-02 0.421E-01
DAV: 16 -0.242920130436E+04 0.37936E-03 -0.27971E-05 1734 0.182E-02 0.412E-01
DAV: 17 -0.242919923055E+04 0.20738E-02 -0.11125E-03 2859 0.999E-02 0.360E-01
DAV: 18 -0.242919862225E+04 0.60830E-03 -0.17486E-03 2040 0.593E-02 0.326E-01
DAV: 19 -0.242919745603E+04 0.11662E-02 -0.33431E-04 2580 0.682E-02 0.335E-01
DAV: 20 -0.242919754101E+04 -0.84973E-04 -0.60582E-04 1914 0.224E-02 0.310E-01
DAV: 21 -0.242919756584E+04 -0.24832E-04 -0.78238E-06 1446 0.317E-03 0.310E-01
DAV: 22 -0.242919736745E+04 0.19838E-03 -0.15376E-05 1356 0.745E-03 0.303E-01
DAV: 23 -0.242919669993E+04 0.66752E-03 -0.51020E-05 2139 0.309E-02 0.325E-01
DAV: 24 -0.242919666066E+04 0.39274E-04 -0.97481E-05 1887 0.797E-03 0.318E-01
DAV: 25 -0.242919689642E+04 -0.23576E-03 -0.33678E-06 1428 0.980E-03 0.311E-01
DAV: 26 -0.242919701279E+04 -0.11637E-03 -0.72056E-05 1869 0.909E-03 0.339E-01
DAV: 27 -0.242919623886E+04 0.77393E-03 -0.51522E-05 2040 0.290E-02 0.365E-01
DAV: 28 -0.242919645111E+04 -0.21224E-03 -0.74450E-05 2004 0.144E-02 0.338E-01
DAV: 29 -0.242919689610E+04 -0.44499E-03 -0.17743E-05 1707 0.184E-02 0.324E-01
DAV: 30 -0.242919715920E+04 -0.26310E-03 -0.62065E-05 1959 0.128E-02 0.323E-01
DAV: 31 -0.242919714263E+04 0.16573E-04 -0.17703E-05 1347 0.434E-03 0.328E-01
DAV: 32 -0.242919715654E+04 -0.13919E-04 -0.89546E-07 924 0.107E-03 0.329E-01
DAV: 33 -0.242919714933E+04 0.72154E-05 -0.18961E-07 897 0.498E-04
94 F= -.24291971E+04 E0= -.24292151E+04 d E =0.632242E-02
curvature: -0.61 expect dE=-0.349E-02 dE for cont linesearch -0.183E-04
ZBRENT: increasing intervall
opt : 0.2128 next Energy= -2429.197138 (dE= 0.633E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919732908E+04 -0.17254E-03 -0.62122E-02 1704 0.304E-01 0.331E-01
DAV: 2 -0.242919322885E+04 0.41002E-02 -0.11042E-02 2679 0.165E-01 0.309E-01
DAV: 3 -0.242919077571E+04 0.24531E-02 -0.52221E-03 2013 0.866E-02 0.333E-01
DAV: 4 -0.242919234285E+04 -0.15671E-02 -0.12885E-03 2121 0.402E-02 0.282E-01
DAV: 5 -0.242919613471E+04 -0.37919E-02 -0.19273E-03 2940 0.141E-01 0.141E-01
DAV: 6 -0.242919775675E+04 -0.16220E-02 -0.51005E-03 2040 0.108E-01 0.129E-01
DAV: 7 -0.242919834343E+04 -0.58668E-03 -0.11600E-03 2040 0.520E-02 0.123E-01
DAV: 8 -0.242919881371E+04 -0.47028E-03 -0.10411E-04 2319 0.391E-02 0.108E-01
DAV: 9 -0.242919983967E+04 -0.10260E-02 -0.43403E-04 2427 0.889E-02 0.103E-01
DAV: 10 -0.242920006312E+04 -0.22345E-03 -0.93676E-04 1959 0.274E-02 0.119E-01
DAV: 11 -0.242919986514E+04 0.19797E-03 -0.66417E-05 2022 0.153E-02 0.126E-01
DAV: 12 -0.242919986396E+04 0.11803E-05 -0.14487E-05 1338 0.373E-03
95 F= -.24291999E+04 E0= -.24292102E+04 d E =0.360778E-02
curvature: 0.38 expect dE= 0.136E-02 dE for cont linesearch 0.732E-05
ZBRENT: increasing intervall
opt : 0.4065 next Energy= -2429.200043 (dE= 0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919878270E+04 0.10824E-02 -0.24789E-01 1704 0.609E-01 0.191E-01
DAV: 2 -0.242919815963E+04 0.62307E-03 -0.70333E-03 2067 0.124E-01 0.118E-01
DAV: 3 -0.242919746979E+04 0.68984E-03 -0.27755E-03 2049 0.754E-02 0.103E-01
DAV: 4 -0.242919679902E+04 0.67077E-03 -0.11196E-03 2238 0.526E-02 0.878E-02
DAV: 5 -0.242919655987E+04 0.23915E-03 -0.41614E-04 2031 0.253E-02 0.932E-02
DAV: 6 -0.242919664440E+04 -0.84525E-04 -0.97054E-05 1950 0.113E-02 0.102E-01
DAV: 7 -0.242919877015E+04 -0.21258E-02 -0.11921E-03 2625 0.150E-01 0.161E-01
DAV: 8 -0.242920027678E+04 -0.15066E-02 -0.37629E-03 2274 0.118E-01 0.181E-01
DAV: 9 -0.242920120707E+04 -0.93029E-03 -0.21818E-03 2058 0.615E-02 0.184E-01
DAV: 10 -0.242920200724E+04 -0.80017E-03 -0.97691E-05 2211 0.315E-02 0.216E-01
DAV: 11 -0.242919773143E+04 0.42758E-02 -0.40945E-03 2256 0.223E-01 0.169E-01
DAV: 12 -0.242919665223E+04 0.10792E-02 -0.45814E-03 2076 0.101E-01 0.159E-01
DAV: 13 -0.242919661108E+04 0.41146E-04 -0.19877E-03 1959 0.490E-02 0.137E-01
DAV: 14 -0.242919367946E+04 0.29316E-02 -0.50889E-04 2526 0.114E-01 0.272E-01
DAV: 15 -0.242919608966E+04 -0.24102E-02 -0.54304E-04 2382 0.916E-02 0.139E-01
DAV: 16 -0.242919662055E+04 -0.53089E-03 -0.26497E-04 2220 0.335E-02 0.111E-01
DAV: 17 -0.242919788294E+04 -0.12624E-02 -0.25950E-04 2652 0.958E-02 0.743E-02
DAV: 18 -0.242919894651E+04 -0.10636E-02 -0.14094E-03 2292 0.889E-02 0.865E-02
DAV: 19 -0.242919907277E+04 -0.12626E-03 -0.11037E-03 1914 0.313E-02 0.959E-02
DAV: 20 -0.242919889262E+04 0.18015E-03 -0.77935E-06 1500 0.148E-02 0.934E-02
DAV: 21 -0.242919889836E+04 -0.57367E-05 -0.25938E-05 1572 0.482E-03
96 F= -.24291989E+04 E0= -.24292097E+04 d E =0.457339E-02
curvature: -9.39 expect dE=-0.976E-01 dE for cont linesearch -0.171E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.2602 next Energy= -2429.199893 (dE= 0.358E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919896775E+04 -0.75129E-04 -0.14184E-01 1704 0.460E-01 0.134E-01
DAV: 2 -0.242919853904E+04 0.42871E-03 -0.38741E-03 2130 0.902E-02 0.854E-02
DAV: 3 -0.242919805182E+04 0.48722E-03 -0.15496E-03 2049 0.565E-02 0.793E-02
DAV: 4 -0.242919760947E+04 0.44235E-03 -0.56040E-04 2184 0.402E-02 0.712E-02
DAV: 5 -0.242919774638E+04 -0.13691E-03 -0.20656E-04 1968 0.155E-02 0.737E-02
DAV: 6 -0.242919829526E+04 -0.54887E-03 -0.21527E-04 2517 0.504E-02 0.660E-02
DAV: 7 -0.242919975572E+04 -0.14605E-02 -0.20643E-03 2760 0.141E-01 0.865E-02
DAV: 8 -0.242920043903E+04 -0.68331E-03 -0.30810E-03 2013 0.568E-02 0.137E-01
DAV: 9 -0.242920004556E+04 0.39347E-03 -0.13829E-04 2193 0.276E-02 0.127E-01
DAV: 10 -0.242920048822E+04 -0.44266E-03 -0.47484E-03 1896 0.769E-02 0.191E-01
DAV: 11 -0.242919921069E+04 0.12775E-02 -0.12287E-03 2067 0.579E-02 0.118E-01
DAV: 12 -0.242919844189E+04 0.76880E-03 -0.33810E-03 2040 0.892E-02 0.193E-01
DAV: 13 -0.242919730806E+04 0.11338E-02 -0.94655E-04 2247 0.883E-02 0.237E-01
DAV: 14 -0.242919793551E+04 -0.62745E-03 -0.82307E-04 2022 0.434E-02 0.197E-01
DAV: 15 -0.242919824878E+04 -0.31327E-03 -0.81449E-05 2121 0.298E-02 0.173E-01
DAV: 16 -0.242920062076E+04 -0.23720E-02 -0.17992E-03 2517 0.211E-01 0.119E-01
DAV: 17 -0.242920132098E+04 -0.70022E-03 -0.34155E-03 1950 0.478E-02 0.161E-01
DAV: 18 -0.242920391445E+04 -0.25935E-02 -0.67839E-04 2868 0.120E-01 0.211E-01
DAV: 19 -0.242920306853E+04 0.84592E-03 -0.46124E-04 2049 0.386E-02 0.217E-01
DAV: 20 -0.242920272103E+04 0.34749E-03 -0.22695E-04 2157 0.223E-02 0.194E-01
DAV: 21 -0.242920175357E+04 0.96746E-03 -0.10164E-04 2391 0.452E-02 0.173E-01
DAV: 22 -0.242919697242E+04 0.47812E-02 -0.45834E-03 3075 0.301E-01 0.130E-01
DAV: 23 -0.242919630546E+04 0.66696E-03 -0.11114E-02 2040 0.123E-01 0.144E-01
DAV: 24 -0.242919715381E+04 -0.84835E-03 -0.16234E-03 1995 0.521E-02 0.132E-01
DAV: 25 -0.242919705085E+04 0.10296E-03 -0.62632E-05 1815 0.114E-02 0.134E-01
DAV: 26 -0.242919701880E+04 0.32054E-04 -0.13920E-05 1500 0.424E-03 0.137E-01
DAV: 27 -0.242919693659E+04 0.82213E-04 -0.25890E-06 1347 0.663E-03 0.141E-01
DAV: 28 -0.242919648569E+04 0.45090E-03 -0.25379E-05 1779 0.218E-02 0.155E-01
DAV: 29 -0.242919660299E+04 -0.11730E-03 -0.15564E-05 1545 0.872E-03 0.148E-01
DAV: 30 -0.242919675625E+04 -0.15326E-03 -0.28766E-05 1716 0.141E-02 0.136E-01
DAV: 31 -0.242919780123E+04 -0.10450E-02 -0.36723E-04 2886 0.876E-02 0.911E-02
DAV: 32 -0.242919883853E+04 -0.10373E-02 -0.17876E-03 2472 0.108E-01 0.772E-02
DAV: 33 -0.242919973820E+04 -0.89967E-03 -0.16748E-03 2076 0.762E-02 0.961E-02
DAV: 34 -0.242920012299E+04 -0.38479E-03 -0.67132E-04 2049 0.357E-02 0.113E-01
DAV: 35 -0.242920052581E+04 -0.40282E-03 -0.11224E-04 2337 0.292E-02 0.126E-01
DAV: 36 -0.242920074718E+04 -0.22137E-03 -0.10376E-04 2094 0.174E-02 0.134E-01
DAV: 37 -0.242920102589E+04 -0.27870E-03 -0.16655E-05 1626 0.179E-02 0.141E-01
DAV: 38 -0.242920127048E+04 -0.24459E-03 -0.65821E-05 1986 0.162E-02 0.150E-01
DAV: 39 -0.242920177661E+04 -0.50613E-03 -0.22080E-05 1842 0.272E-02 0.160E-01
DAV: 40 -0.242920195664E+04 -0.18003E-03 -0.99758E-05 1968 0.120E-02 0.168E-01
DAV: 41 -0.242920271627E+04 -0.75963E-03 -0.44525E-05 2031 0.355E-02 0.183E-01
DAV: 42 -0.242920308346E+04 -0.36719E-03 -0.18599E-04 1986 0.191E-02 0.196E-01
DAV: 43 -0.242920336221E+04 -0.27875E-03 -0.66068E-05 2130 0.145E-02 0.207E-01
DAV: 44 -0.242920327212E+04 0.90098E-04 -0.15283E-05 1455 0.515E-03 0.208E-01
DAV: 45 -0.242920326246E+04 0.96568E-05 -0.23858E-06 1005 0.141E-03
97 F= -.24292033E+04 E0= -.24292119E+04 d E =0.209287E-03
curvature: -0.16 expect dE=-0.804E-03 dE for cont linesearch -0.318E-05
ZBRENT: bisectioning
opt : 0.3333 next Energy= -2429.203356 (dE= 0.116E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920338470E+04 -0.11259E-03 -0.35471E-02 1716 0.230E-01 0.214E-01
DAV: 2 -0.242920095153E+04 0.24332E-02 -0.62164E-03 2832 0.133E-01 0.148E-01
DAV: 3 -0.242920013392E+04 0.81760E-03 -0.70493E-03 2049 0.853E-02 0.123E-01
DAV: 4 -0.242919905750E+04 0.10764E-02 -0.10992E-03 2085 0.789E-02 0.673E-02
DAV: 5 -0.242919734627E+04 0.17112E-02 -0.12434E-03 2670 0.128E-01 0.721E-02
DAV: 6 -0.242919792855E+04 -0.58228E-03 -0.16300E-03 1932 0.446E-02 0.774E-02
DAV: 7 -0.242919760451E+04 0.32404E-03 -0.67798E-05 1959 0.281E-02 0.817E-02
DAV: 8 -0.242920053442E+04 -0.29299E-02 -0.32060E-03 3057 0.258E-01 0.109E-01
DAV: 9 -0.242920396501E+04 -0.34306E-02 -0.12560E-02 2031 0.152E-01 0.261E-01
DAV: 10 -0.242920713721E+04 -0.31722E-02 -0.29376E-03 2463 0.118E-01 0.337E-01
DAV: 11 -0.242920763627E+04 -0.49906E-03 -0.17504E-03 1941 0.436E-02 0.380E-01
DAV: 12 -0.242920648705E+04 0.11492E-02 -0.47947E-05 1986 0.333E-02 0.371E-01
DAV: 13 -0.242920263296E+04 0.38541E-02 -0.14906E-03 2859 0.125E-01 0.293E-01
DAV: 14 -0.242920133315E+04 0.12998E-02 -0.28221E-03 2040 0.795E-02 0.228E-01
DAV: 15 -0.242919758791E+04 0.37452E-02 -0.25978E-03 3039 0.231E-01 0.165E-01
DAV: 16 -0.242919249815E+04 0.50898E-02 -0.95241E-03 2355 0.244E-01 0.322E-01
DAV: 17 -0.242919552365E+04 -0.30255E-02 -0.71117E-03 1968 0.103E-01 0.162E-01
DAV: 18 -0.242919401923E+04 0.15044E-02 -0.23130E-04 1995 0.589E-02 0.244E-01
DAV: 19 -0.242919368596E+04 0.33327E-03 -0.38849E-04 2040 0.182E-02 0.250E-01
DAV: 20 -0.242919326962E+04 0.41635E-03 -0.12738E-05 1563 0.125E-02 0.266E-01
DAV: 21 -0.242919584072E+04 -0.25711E-02 -0.60432E-04 2598 0.920E-02 0.137E-01
DAV: 22 -0.242919600938E+04 -0.16866E-03 -0.58180E-04 1896 0.180E-02 0.148E-01
DAV: 23 -0.242919603021E+04 -0.20826E-04 -0.11880E-05 1500 0.368E-03 0.148E-01
DAV: 24 -0.242919613228E+04 -0.10207E-03 -0.16871E-06 1266 0.516E-03 0.143E-01
DAV: 25 -0.242919697451E+04 -0.84223E-03 -0.16738E-04 2535 0.523E-02 0.111E-01
DAV: 26 -0.242919798649E+04 -0.10120E-02 -0.92089E-04 2580 0.839E-02 0.113E-01
DAV: 27 -0.242919816336E+04 -0.17688E-03 -0.95244E-04 1923 0.295E-02 0.142E-01
DAV: 28 -0.242919842518E+04 -0.26181E-03 -0.16035E-05 1716 0.207E-02 0.141E-01
DAV: 29 -0.242919997992E+04 -0.15547E-02 -0.74932E-04 2877 0.123E-01 0.164E-01
DAV: 30 -0.242920105509E+04 -0.10752E-02 -0.20610E-03 2031 0.703E-02 0.199E-01
DAV: 31 -0.242920113980E+04 -0.84711E-04 -0.69068E-04 1896 0.259E-02 0.230E-01
DAV: 32 -0.242920107932E+04 0.60484E-04 -0.65646E-06 1437 0.409E-03 0.228E-01
DAV: 33 -0.242920112658E+04 -0.47267E-04 -0.24955E-06 1131 0.327E-03 0.227E-01
DAV: 34 -0.242920145421E+04 -0.32762E-03 -0.18810E-05 1590 0.190E-02 0.224E-01
DAV: 35 -0.242920355456E+04 -0.21004E-02 -0.49827E-04 2625 0.969E-02 0.253E-01
DAV: 36 -0.242920347405E+04 0.80511E-04 -0.68182E-04 1887 0.200E-02 0.275E-01
DAV: 37 -0.242920338724E+04 0.86816E-04 -0.12245E-05 1527 0.511E-03 0.273E-01
DAV: 38 -0.242920331900E+04 0.68240E-04 -0.27565E-06 1059 0.349E-03 0.272E-01
DAV: 39 -0.242920331534E+04 0.36598E-05 -0.21966E-06 978 0.162E-03
98 F= -.24292033E+04 E0= -.24292120E+04 d E =0.156409E-03
curvature: -4.77 expect dE=-0.322E-01 dE for cont linesearch -0.184E-04
trial: gam= 0.75040 g(F)= 0.676E-02 g(S)= 0.000E+00 ort =-0.561E-03 (trialstep = 0.121E+00)
search vector abs. value= 0.518E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920391197E+04 -0.59297E-03 -0.57917E-02 1704 0.293E-01 0.280E-01
DAV: 2 -0.242920097748E+04 0.29345E-02 -0.91728E-03 2742 0.160E-01 0.174E-01
DAV: 3 -0.242920025989E+04 0.71759E-03 -0.10528E-02 2040 0.102E-01 0.148E-01
DAV: 4 -0.242919932182E+04 0.93808E-03 -0.20599E-03 2067 0.679E-02 0.720E-02
DAV: 5 -0.242919825511E+04 0.10667E-02 -0.82486E-04 2211 0.778E-02 0.654E-02
DAV: 6 -0.242919736034E+04 0.89477E-03 -0.11378E-03 2121 0.698E-02 0.841E-02
DAV: 7 -0.242919894803E+04 -0.15877E-02 -0.10282E-03 2463 0.117E-01 0.810E-02
DAV: 8 -0.242920337074E+04 -0.44227E-02 -0.59905E-03 2652 0.286E-01 0.151E-01
DAV: 9 -0.242920357725E+04 -0.20651E-03 -0.74291E-03 1914 0.721E-02 0.195E-01
DAV: 10 -0.242920358982E+04 -0.12570E-04 -0.22441E-04 2085 0.155E-02 0.182E-01
DAV: 11 -0.242920437471E+04 -0.78489E-03 -0.45923E-05 1968 0.294E-02 0.188E-01
DAV: 12 -0.242920327010E+04 0.11046E-02 -0.29177E-04 2130 0.446E-02 0.200E-01
DAV: 13 -0.242920487712E+04 -0.16070E-02 -0.30105E-03 1923 0.608E-02 0.342E-01
DAV: 14 -0.242920484107E+04 0.36042E-04 -0.24520E-04 1932 0.168E-02 0.352E-01
DAV: 15 -0.242920515334E+04 -0.31227E-03 -0.26236E-05 1662 0.837E-03 0.366E-01
DAV: 16 -0.242920439294E+04 0.76040E-03 -0.19188E-04 2148 0.193E-02 0.327E-01
DAV: 17 -0.242920239277E+04 0.20002E-02 -0.50117E-04 2823 0.753E-02 0.278E-01
DAV: 18 -0.242919844441E+04 0.39484E-02 -0.57393E-03 2850 0.222E-01 0.179E-01
DAV: 19 -0.242919882262E+04 -0.37821E-03 -0.67285E-03 1941 0.792E-02 0.154E-01
DAV: 20 -0.242919864270E+04 0.17992E-03 -0.81604E-05 2112 0.170E-02 0.156E-01
DAV: 21 -0.242919855143E+04 0.91275E-04 -0.26480E-05 1752 0.845E-03 0.162E-01
DAV: 22 -0.242919842179E+04 0.12964E-03 -0.31821E-06 1428 0.100E-02 0.166E-01
DAV: 23 -0.242919745198E+04 0.96981E-03 -0.18424E-04 2427 0.646E-02 0.209E-01
DAV: 24 -0.242919813112E+04 -0.67914E-03 -0.16692E-04 2148 0.447E-02 0.172E-01
DAV: 25 -0.242919821634E+04 -0.85224E-04 -0.36189E-05 1806 0.552E-03 0.174E-01
DAV: 26 -0.242919854460E+04 -0.32825E-03 -0.12489E-04 2067 0.275E-02 0.150E-01
DAV: 27 -0.242920150661E+04 -0.29620E-02 -0.26464E-03 2175 0.176E-01 0.226E-01
DAV: 28 -0.242920209602E+04 -0.58941E-03 -0.26003E-03 1968 0.451E-02 0.226E-01
DAV: 29 -0.242920142530E+04 0.67072E-03 -0.34221E-04 2031 0.280E-02 0.176E-01
DAV: 30 -0.242920314309E+04 -0.17178E-02 -0.40334E-04 2580 0.939E-02 0.198E-01
DAV: 31 -0.242920220319E+04 0.93989E-03 -0.14982E-04 2328 0.529E-02 0.185E-01
DAV: 32 -0.242920235084E+04 -0.14765E-03 -0.95493E-05 1923 0.102E-02 0.198E-01
DAV: 33 -0.242920299806E+04 -0.64722E-03 -0.46122E-05 2076 0.357E-02 0.205E-01
DAV: 34 -0.242920245430E+04 0.54376E-03 -0.14602E-04 2265 0.319E-02 0.194E-01
DAV: 35 -0.242920110391E+04 0.13504E-02 -0.40631E-04 2598 0.831E-02 0.181E-01
DAV: 36 -0.242919825773E+04 0.28462E-02 -0.17079E-03 2391 0.171E-01 0.144E-01
DAV: 37 -0.242919650157E+04 0.17562E-02 -0.39678E-03 2103 0.113E-01 0.189E-01
DAV: 38 -0.242919678594E+04 -0.28438E-03 -0.17424E-03 1905 0.411E-02 0.185E-01
DAV: 39 -0.242919656562E+04 0.22032E-03 -0.25947E-05 1824 0.824E-03 0.187E-01
DAV: 40 -0.242919504940E+04 0.15162E-02 -0.12061E-04 2247 0.477E-02 0.231E-01
DAV: 41 -0.242919539887E+04 -0.34948E-03 -0.75915E-05 1878 0.146E-02 0.212E-01
DAV: 42 -0.242919492592E+04 0.47296E-03 -0.24269E-05 1761 0.156E-02 0.230E-01
DAV: 43 -0.242919458698E+04 0.33893E-03 -0.65935E-05 2031 0.125E-02 0.242E-01
DAV: 44 -0.242919557738E+04 -0.99040E-03 -0.97873E-05 2265 0.335E-02 0.200E-01
DAV: 45 -0.242919596326E+04 -0.38587E-03 -0.14622E-04 1950 0.177E-02 0.184E-01
DAV: 46 -0.242919549572E+04 0.46754E-03 -0.53192E-05 2022 0.175E-02 0.200E-01
DAV: 47 -0.242919800912E+04 -0.25134E-02 -0.55332E-04 2553 0.128E-01 0.144E-01
DAV: 48 -0.242919786446E+04 0.14466E-03 -0.80207E-04 1950 0.272E-02 0.124E-01
DAV: 49 -0.242919853027E+04 -0.66581E-03 -0.15683E-04 2472 0.508E-02 0.114E-01
DAV: 50 -0.242919882444E+04 -0.29416E-03 -0.44021E-04 2022 0.333E-02 0.999E-02
DAV: 51 -0.242919922213E+04 -0.39769E-03 -0.43396E-04 2274 0.467E-02 0.881E-02
DAV: 52 -0.242919937783E+04 -0.15571E-03 -0.65406E-04 1932 0.292E-02 0.109E-01
DAV: 53 -0.242919959804E+04 -0.22021E-03 -0.27834E-05 1905 0.177E-02 0.110E-01
DAV: 54 -0.242919979356E+04 -0.19552E-03 -0.10337E-04 2022 0.177E-02 0.118E-01
DAV: 55 -0.242920001936E+04 -0.22580E-03 -0.24220E-05 1707 0.179E-02 0.121E-01
DAV: 56 -0.242920020402E+04 -0.18466E-03 -0.10750E-04 1986 0.163E-02 0.135E-01
DAV: 57 -0.242920472678E+04 -0.45228E-02 -0.15914E-03 2697 0.225E-01 0.182E-01
DAV: 58 -0.242920511924E+04 -0.39246E-03 -0.33095E-03 1914 0.407E-02 0.220E-01
DAV: 59 -0.242920445042E+04 0.66881E-03 -0.55534E-05 1959 0.246E-02 0.208E-01
DAV: 60 -0.242920455059E+04 -0.10017E-03 -0.97833E-05 1869 0.987E-03 0.200E-01
DAV: 61 -0.242920475179E+04 -0.20120E-03 -0.34712E-06 1410 0.745E-03 0.201E-01
DAV: 62 -0.242920199501E+04 0.27568E-02 -0.54012E-04 2382 0.109E-01 0.185E-01
DAV: 63 -0.242920204788E+04 -0.52871E-04 -0.59581E-04 1932 0.175E-02 0.174E-01
DAV: 64 -0.242920251693E+04 -0.46905E-03 -0.23465E-05 1725 0.222E-02 0.177E-01
DAV: 65 -0.242920278886E+04 -0.27193E-03 -0.90828E-05 1923 0.144E-02 0.185E-01
DAV: 66 -0.242920288456E+04 -0.95707E-04 -0.55305E-05 1824 0.827E-03 0.196E-01
DAV: 67 -0.242920294914E+04 -0.64577E-04 -0.35491E-06 1059 0.334E-03 0.199E-01
DAV: 68 -0.242920294057E+04 0.85745E-05 -0.15165E-06 906 0.148E-03
99 F= -.24292029E+04 E0= -.24292118E+04 d E =0.374771E-03
trial-energy change: 0.000375 1 .order -0.000667 -0.000765 -0.000568
step: 0.4683(harm= 0.4683) dis= 0.00299 next Energy= -2429.204800 (dE=-0.148E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920295043E+04 -0.12844E-05 -0.48025E-01 1704 0.843E-01 0.268E-01
DAV: 2 -0.242920108413E+04 0.18663E-02 -0.15721E-02 2238 0.186E-01 0.167E-01
DAV: 3 -0.242920022555E+04 0.85858E-03 -0.96654E-03 2022 0.107E-01 0.138E-01
DAV: 4 -0.242919923412E+04 0.99143E-03 -0.19730E-03 2148 0.658E-02 0.837E-02
DAV: 5 -0.242919777486E+04 0.14593E-02 -0.59141E-04 2319 0.815E-02 0.945E-02
DAV: 6 -0.242919882991E+04 -0.10551E-02 -0.57317E-04 2094 0.592E-02 0.819E-02
DAV: 7 -0.242919956554E+04 -0.73563E-03 -0.71769E-04 2517 0.584E-02 0.785E-02
DAV: 8 -0.242920247634E+04 -0.29108E-02 -0.35616E-03 2850 0.179E-01 0.160E-01
DAV: 9 -0.242920899974E+04 -0.65234E-02 -0.77920E-03 2409 0.235E-01 0.313E-01
DAV: 10 -0.242920199134E+04 0.70084E-02 -0.78788E-03 2238 0.246E-01 0.286E-01
DAV: 11 -0.242920097164E+04 0.10197E-02 -0.54493E-03 2022 0.792E-02 0.185E-01
DAV: 12 -0.242920193050E+04 -0.95885E-03 -0.64545E-04 2094 0.473E-02 0.175E-01
DAV: 13 -0.242919913179E+04 0.27987E-02 -0.75042E-04 3012 0.152E-01 0.142E-01
DAV: 14 -0.242919858953E+04 0.54227E-03 -0.23767E-03 2013 0.574E-02 0.117E-01
DAV: 15 -0.242919795782E+04 0.63171E-03 -0.41224E-04 2454 0.456E-02 0.125E-01
DAV: 16 -0.242919752297E+04 0.43485E-03 -0.22739E-04 2094 0.301E-02 0.135E-01
DAV: 17 -0.242919806899E+04 -0.54602E-03 -0.11430E-04 2103 0.306E-02 0.120E-01
DAV: 18 -0.242919931396E+04 -0.12450E-02 -0.41965E-04 2616 0.838E-02 0.100E-01
DAV: 19 -0.242920137655E+04 -0.20626E-02 -0.15241E-03 2418 0.135E-01 0.122E-01
DAV: 20 -0.242920154891E+04 -0.17236E-03 -0.21617E-03 1914 0.402E-02 0.142E-01
DAV: 21 -0.242920123858E+04 0.31034E-03 -0.20228E-05 1653 0.178E-02 0.138E-01
DAV: 22 -0.242919985214E+04 0.13864E-02 -0.69325E-04 2841 0.890E-02 0.113E-01
DAV: 23 -0.242919985568E+04 -0.35348E-05 -0.14270E-03 1923 0.366E-02 0.122E-01
DAV: 24 -0.242919997032E+04 -0.11464E-03 -0.31071E-05 1797 0.105E-02 0.123E-01
DAV: 25 -0.242919979949E+04 0.17083E-03 -0.25002E-06 1464 0.121E-02 0.125E-01
DAV: 26 -0.242919961126E+04 0.18823E-03 -0.27987E-05 1788 0.147E-02 0.127E-01
DAV: 27 -0.242919940567E+04 0.20559E-03 -0.67390E-05 2085 0.185E-02 0.132E-01
DAV: 28 -0.242919952291E+04 -0.11724E-03 -0.37172E-05 1923 0.990E-03 0.135E-01
DAV: 29 -0.242919953480E+04 -0.11885E-04 -0.47071E-06 1032 0.199E-03 0.135E-01
DAV: 30 -0.242919974020E+04 -0.20540E-03 -0.66752E-06 1581 0.161E-02 0.131E-01
DAV: 31 -0.242920026665E+04 -0.52645E-03 -0.22748E-04 2373 0.445E-02 0.122E-01
DAV: 32 -0.242920236041E+04 -0.20938E-02 -0.13380E-03 2859 0.139E-01 0.141E-01
DAV: 33 -0.242920222050E+04 0.13991E-03 -0.19325E-03 1905 0.407E-02 0.154E-01
DAV: 34 -0.242920271254E+04 -0.49204E-03 -0.48712E-05 2022 0.242E-02 0.160E-01
DAV: 35 -0.242920228247E+04 0.43007E-03 -0.14543E-05 1626 0.197E-02 0.155E-01
DAV: 36 -0.242920232264E+04 -0.40167E-04 -0.10569E-05 1311 0.353E-03 0.153E-01
DAV: 37 -0.242920201030E+04 0.31234E-03 -0.92983E-06 1617 0.157E-02 0.147E-01
DAV: 38 -0.242920151417E+04 0.49613E-03 -0.20624E-04 2256 0.322E-02 0.132E-01
DAV: 39 -0.242920189456E+04 -0.38039E-03 -0.11083E-04 2085 0.198E-02 0.136E-01
DAV: 40 -0.242920257403E+04 -0.67947E-03 -0.11300E-04 2319 0.339E-02 0.149E-01
DAV: 41 -0.242920211468E+04 0.45935E-03 -0.43315E-05 1986 0.218E-02 0.144E-01
DAV: 42 -0.242920218793E+04 -0.73252E-04 -0.86408E-06 1266 0.443E-03 0.145E-01
DAV: 43 -0.242920227796E+04 -0.90030E-04 -0.38080E-06 1221 0.563E-03 0.147E-01
DAV: 44 -0.242920242121E+04 -0.14325E-03 -0.46789E-06 1383 0.770E-03 0.149E-01
DAV: 45 -0.242920238903E+04 0.32179E-04 -0.13501E-05 1149 0.378E-03 0.150E-01
DAV: 46 -0.242920221106E+04 0.17798E-03 -0.14718E-06 1347 0.844E-03 0.148E-01
DAV: 47 -0.242920076106E+04 0.14500E-02 -0.29020E-04 2445 0.708E-02 0.131E-01
DAV: 48 -0.242919935785E+04 0.14032E-02 -0.94785E-04 2328 0.839E-02 0.123E-01
DAV: 49 -0.242919870209E+04 0.65576E-03 -0.12622E-03 2031 0.567E-02 0.111E-01
DAV: 50 -0.242919874739E+04 -0.45300E-04 -0.35362E-04 1896 0.183E-02 0.108E-01
DAV: 51 -0.242919875558E+04 -0.81908E-05 -0.37882E-06 1221 0.208E-03
100 F= -.24291988E+04 E0= -.24292117E+04 d E =0.455976E-02
curvature: -1.91 expect dE=-0.212E-01 dE for cont linesearch -0.525E-04
trial: gam= 1.34524 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.970E-01)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919938392E+04 -0.63653E-03 -0.77423E-02 1704 0.339E-01 0.132E-01
DAV: 2 -0.242919836414E+04 0.10198E-02 -0.30521E-03 2229 0.855E-02 0.121E-01
DAV: 3 -0.242919783518E+04 0.52895E-03 -0.12276E-03 2049 0.422E-02 0.120E-01
DAV: 4 -0.242919837988E+04 -0.54470E-03 -0.19920E-04 2121 0.278E-02 0.109E-01
DAV: 5 -0.242920033366E+04 -0.19538E-02 -0.17034E-03 2859 0.137E-01 0.103E-01
DAV: 6 -0.242920325418E+04 -0.29205E-02 -0.44742E-03 2373 0.176E-01 0.158E-01
DAV: 7 -0.242920117059E+04 0.20836E-02 -0.29548E-03 2103 0.124E-01 0.148E-01
DAV: 8 -0.242919901887E+04 0.21517E-02 -0.31012E-03 2742 0.137E-01 0.123E-01
DAV: 9 -0.242919109051E+04 0.79284E-02 -0.52458E-03 2733 0.260E-01 0.390E-01
DAV: 10 -0.242919519282E+04 -0.41023E-02 -0.55314E-03 1986 0.989E-02 0.233E-01
DAV: 11 -0.242919259114E+04 0.26017E-02 -0.46691E-04 1995 0.618E-02 0.331E-01
DAV: 12 -0.242919723536E+04 -0.46442E-02 -0.17816E-03 3066 0.158E-01 0.131E-01
DAV: 13 -0.242919954642E+04 -0.23111E-02 -0.38460E-03 2427 0.132E-01 0.117E-01
DAV: 14 -0.242919971410E+04 -0.16769E-03 -0.19778E-03 1896 0.418E-02 0.153E-01
DAV: 15 -0.242919976637E+04 -0.52267E-04 -0.27801E-05 1806 0.615E-03 0.151E-01
DAV: 16 -0.242919997685E+04 -0.21049E-03 -0.30722E-06 1527 0.134E-02 0.150E-01
DAV: 17 -0.242920285209E+04 -0.28752E-02 -0.14187E-03 2949 0.174E-01 0.193E-01
DAV: 18 -0.242920527639E+04 -0.24243E-02 -0.42561E-03 2076 0.111E-01 0.255E-01
DAV: 19 -0.242920630550E+04 -0.10291E-02 -0.21554E-03 2049 0.555E-02 0.317E-01
DAV: 20 -0.242920611385E+04 0.19165E-03 -0.99906E-05 1959 0.120E-02 0.322E-01
DAV: 21 -0.242920570149E+04 0.41237E-03 -0.11439E-05 1518 0.149E-02 0.315E-01
DAV: 22 -0.242920212078E+04 0.35807E-02 -0.11968E-03 2985 0.144E-01 0.247E-01
DAV: 23 -0.242920102274E+04 0.10980E-02 -0.29336E-03 2040 0.826E-02 0.201E-01
DAV: 24 -0.242920047979E+04 0.54295E-03 -0.11410E-03 2337 0.523E-02 0.160E-01
DAV: 25 -0.242920033447E+04 0.14532E-03 -0.14469E-04 1977 0.162E-02 0.154E-01
DAV: 26 -0.242920028939E+04 0.45077E-04 -0.16629E-05 1545 0.571E-03 0.153E-01
DAV: 27 -0.242920028903E+04 0.36255E-06 -0.22176E-06 1077 0.160E-03
101 F= -.24292003E+04 E0= -.24292120E+04 d E =-.153345E-02
trial-energy change: -0.001533 1 .order -0.000778 -0.000918 -0.000639
step: 0.3189(harm= 0.3189) dis= 0.00289 next Energy= -2429.200265 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920037340E+04 -0.84011E-04 -0.40536E-01 1704 0.775E-01 0.237E-01
DAV: 2 -0.242919990576E+04 0.46764E-03 -0.11906E-02 2121 0.143E-01 0.146E-01
DAV: 3 -0.242919895701E+04 0.94875E-03 -0.43917E-03 2013 0.803E-02 0.143E-01
DAV: 4 -0.242919799861E+04 0.95840E-03 -0.13252E-03 2175 0.509E-02 0.137E-01
DAV: 5 -0.242919930876E+04 -0.13101E-02 -0.39682E-04 2301 0.584E-02 0.107E-01
DAV: 6 -0.242920069737E+04 -0.13886E-02 -0.23315E-03 2544 0.112E-01 0.956E-02
DAV: 7 -0.242920239043E+04 -0.16931E-02 -0.32517E-03 2391 0.125E-01 0.134E-01
DAV: 8 -0.242920398919E+04 -0.15988E-02 -0.20903E-03 2067 0.907E-02 0.175E-01
DAV: 9 -0.242920365951E+04 0.32968E-03 -0.88898E-04 1986 0.329E-02 0.187E-01
DAV: 10 -0.242920249681E+04 0.11627E-02 -0.31483E-04 2598 0.622E-02 0.155E-01
DAV: 11 -0.242919817324E+04 0.43236E-02 -0.39787E-03 2931 0.250E-01 0.169E-01
DAV: 12 -0.242919955221E+04 -0.13790E-02 -0.51787E-03 1932 0.702E-02 0.129E-01
DAV: 13 -0.242919985268E+04 -0.30047E-03 -0.26439E-04 2337 0.283E-02 0.116E-01
DAV: 14 -0.242919936291E+04 0.48977E-03 -0.13919E-04 2058 0.291E-02 0.126E-01
DAV: 15 -0.242919849181E+04 0.87109E-03 -0.29422E-04 2184 0.422E-02 0.165E-01
DAV: 16 -0.242919864581E+04 -0.15400E-03 -0.13687E-04 1923 0.139E-02 0.166E-01
DAV: 17 -0.242919907495E+04 -0.42914E-03 -0.19525E-05 1761 0.236E-02 0.147E-01
DAV: 18 -0.242919980881E+04 -0.73386E-03 -0.19324E-04 2301 0.472E-02 0.126E-01
DAV: 19 -0.242920141260E+04 -0.16038E-02 -0.90968E-04 2724 0.122E-01 0.122E-01
DAV: 20 -0.242920321360E+04 -0.18010E-02 -0.32553E-03 2337 0.115E-01 0.187E-01
DAV: 21 -0.242920385137E+04 -0.63777E-03 -0.20736E-03 1977 0.505E-02 0.240E-01
DAV: 22 -0.242920403853E+04 -0.18715E-03 -0.58575E-05 2058 0.118E-02 0.245E-01
DAV: 23 -0.242920404675E+04 -0.82212E-05 -0.18595E-05 1383 0.439E-03
102 F= -.24292040E+04 E0= -.24292133E+04 d E =-.529117E-02
curvature: -1.71 expect dE=-0.101E-01 dE for cont linesearch -0.288E-06
trial: gam= 0.42474 g(F)= 0.589E-02 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.141E+00)
search vector abs. value= 0.241E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920472108E+04 -0.68255E-03 -0.39072E-02 1716 0.240E-01 0.255E-01
DAV: 2 -0.242920234979E+04 0.23713E-02 -0.75500E-03 2679 0.145E-01 0.142E-01
DAV: 3 -0.242920178780E+04 0.56199E-03 -0.80810E-03 2031 0.935E-02 0.134E-01
DAV: 4 -0.242920105333E+04 0.73447E-03 -0.20584E-03 2157 0.555E-02 0.751E-02
DAV: 5 -0.242920041658E+04 0.63675E-03 -0.47249E-04 1995 0.448E-02 0.783E-02
DAV: 6 -0.242920168088E+04 -0.12643E-02 -0.40255E-04 2355 0.868E-02 0.756E-02
DAV: 7 -0.242920790306E+04 -0.62222E-02 -0.88509E-03 2832 0.344E-01 0.194E-01
DAV: 8 -0.242920140107E+04 0.65020E-02 -0.66018E-03 2661 0.329E-01 0.108E-01
DAV: 9 -0.242919961093E+04 0.17901E-02 -0.64088E-03 2571 0.141E-01 0.119E-01
DAV: 10 -0.242919448970E+04 0.51212E-02 -0.34050E-03 2625 0.174E-01 0.317E-01
DAV: 11 -0.242919667912E+04 -0.21894E-02 -0.27095E-03 1977 0.663E-02 0.225E-01
DAV: 12 -0.242919648197E+04 0.19715E-03 -0.19887E-04 1986 0.146E-02 0.236E-01
DAV: 13 -0.242919613784E+04 0.34413E-03 -0.45593E-05 1923 0.114E-02 0.246E-01
DAV: 14 -0.242919668858E+04 -0.55074E-03 -0.11369E-04 2490 0.294E-02 0.223E-01
DAV: 15 -0.242919775492E+04 -0.10663E-02 -0.17088E-04 2454 0.451E-02 0.187E-01
DAV: 16 -0.242919985192E+04 -0.20970E-02 -0.55044E-04 2805 0.104E-01 0.117E-01
DAV: 17 -0.242920106591E+04 -0.12140E-02 -0.24670E-03 2058 0.790E-02 0.133E-01
DAV: 18 -0.242920111719E+04 -0.51279E-04 -0.72837E-04 1896 0.271E-02 0.154E-01
DAV: 19 -0.242920104706E+04 0.70135E-04 -0.12201E-05 1563 0.792E-03 0.147E-01
DAV: 20 -0.242920100341E+04 0.43642E-04 -0.97901E-06 1122 0.460E-03 0.145E-01
DAV: 21 -0.242920113603E+04 -0.13262E-03 -0.12286E-05 1572 0.111E-02 0.133E-01
DAV: 22 -0.242920169284E+04 -0.55681E-03 -0.33893E-04 2157 0.497E-02 0.947E-02
DAV: 23 -0.242920166519E+04 0.27652E-04 -0.22034E-04 1923 0.152E-02 0.948E-02
DAV: 24 -0.242920174409E+04 -0.78904E-04 -0.10376E-05 1500 0.707E-03 0.943E-02
DAV: 25 -0.242920196654E+04 -0.22245E-03 -0.22092E-05 1797 0.172E-02 0.950E-02
DAV: 26 -0.242920261492E+04 -0.64838E-03 -0.14430E-04 2508 0.478E-02 0.100E-01
DAV: 27 -0.242920316066E+04 -0.54575E-03 -0.39861E-04 2184 0.392E-02 0.116E-01
DAV: 28 -0.242920318753E+04 -0.26866E-04 -0.21915E-04 1887 0.143E-02 0.121E-01
DAV: 29 -0.242920317834E+04 0.91942E-05 -0.30383E-06 1149 0.243E-03
103 F= -.24292032E+04 E0= -.24292131E+04 d E =0.868410E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000868 1 .order -0.000727 -0.000825 -0.000629
step: 0.5655(harm= 0.5954) dis= 0.00254 next Energy= -2429.205784 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920356161E+04 -0.37408E-03 -0.35168E-01 1704 0.720E-01 0.201E-01
DAV: 2 -0.242920313408E+04 0.42754E-03 -0.10008E-02 2121 0.133E-01 0.121E-01
DAV: 3 -0.242920251765E+04 0.61643E-03 -0.34211E-03 2022 0.717E-02 0.103E-01
DAV: 4 -0.242920186958E+04 0.64807E-03 -0.11498E-03 2238 0.534E-02 0.776E-02
DAV: 5 -0.242920099969E+04 0.86989E-03 -0.32399E-04 2256 0.558E-02 0.889E-02
DAV: 6 -0.242920241921E+04 -0.14195E-02 -0.58269E-04 2481 0.964E-02 0.732E-02
DAV: 7 -0.242920352179E+04 -0.11026E-02 -0.21583E-03 2499 0.953E-02 0.876E-02
DAV: 8 -0.242920573310E+04 -0.22113E-02 -0.17903E-03 2445 0.141E-01 0.137E-01
DAV: 9 -0.242919948243E+04 0.62507E-02 -0.64010E-03 2607 0.346E-01 0.188E-01
DAV: 10 -0.242920825675E+04 -0.87743E-02 -0.26852E-04 3048 0.461E-01 0.216E-01
DAV: 11 -0.242921133833E+04 -0.30816E-02 -0.10064E-02 2031 0.972E-02 0.294E-01
DAV: 12 -0.242921393920E+04 -0.26009E-02 -0.14946E-03 2436 0.797E-02 0.348E-01
DAV: 13 -0.242921221695E+04 0.17222E-02 -0.92993E-04 2076 0.531E-02 0.355E-01
DAV: 14 -0.242920316253E+04 0.90544E-02 -0.69681E-03 2958 0.315E-01 0.230E-01
DAV: 15 -0.242920094663E+04 0.22159E-02 -0.15759E-02 2103 0.208E-01 0.173E-01
DAV: 16 -0.242918066673E+04 0.20280E-01 -0.10297E-02 2886 0.431E-01 0.572E-01
DAV: 17 -0.242918331409E+04 -0.26474E-02 -0.21545E-02 1923 0.123E-01 0.493E-01
DAV: 18 -0.242918910105E+04 -0.57870E-02 -0.48037E-03 2580 0.920E-02 0.456E-01
DAV: 19 -0.242918910249E+04 -0.14378E-05 -0.78838E-04 1860 0.250E-02 0.472E-01
DAV: 20 -0.242918705106E+04 0.20514E-02 -0.30088E-04 1968 0.307E-02 0.496E-01
DAV: 21 -0.242919246365E+04 -0.54126E-02 -0.24051E-03 2508 0.849E-02 0.398E-01
DAV: 22 -0.242919679388E+04 -0.43302E-02 -0.27805E-03 2535 0.965E-02 0.276E-01
DAV: 23 -0.242919742852E+04 -0.63463E-03 -0.13385E-03 1896 0.346E-02 0.289E-01
DAV: 24 -0.242919662584E+04 0.80268E-03 -0.41016E-05 1833 0.225E-02 0.323E-01
DAV: 25 -0.242920086432E+04 -0.42385E-02 -0.19722E-03 2895 0.165E-01 0.156E-01
DAV: 26 -0.242920241699E+04 -0.15527E-02 -0.32951E-03 2049 0.946E-02 0.160E-01
DAV: 27 -0.242920301455E+04 -0.59756E-03 -0.15510E-03 2067 0.499E-02 0.198E-01
DAV: 28 -0.242920258176E+04 0.43279E-03 -0.11082E-04 2211 0.358E-02 0.217E-01
DAV: 29 -0.242920240257E+04 0.17920E-03 -0.14042E-04 2004 0.163E-02 0.217E-01
DAV: 30 -0.242920265724E+04 -0.25467E-03 -0.30329E-05 1950 0.173E-02 0.208E-01
DAV: 31 -0.242920261811E+04 0.39130E-04 -0.74234E-06 1302 0.432E-03 0.213E-01
DAV: 32 -0.242920262991E+04 -0.11801E-04 -0.18242E-06 978 0.161E-03 0.212E-01
DAV: 33 -0.242920273438E+04 -0.10447E-03 -0.15661E-06 1383 0.736E-03 0.210E-01
DAV: 34 -0.242920280729E+04 -0.72907E-04 -0.86693E-06 1446 0.784E-03 0.211E-01
DAV: 35 -0.242920280515E+04 0.21382E-05 -0.84031E-06 996 0.294E-03
104 F= -.24292028E+04 E0= -.24292151E+04 d E =0.124160E-02
curvature: -1.22 expect dE=-0.423E-02 dE for cont linesearch -0.512E-05
trial: gam= 0.68134 g(F)= 0.346E-02 g(S)= 0.000E+00 ort = 0.317E-03 (trialstep = 0.226E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920332892E+04 -0.52164E-03 -0.66357E-02 1704 0.312E-01 0.224E-01
DAV: 2 -0.242920190532E+04 0.14236E-02 -0.65698E-03 2535 0.119E-01 0.139E-01
DAV: 3 -0.242920105137E+04 0.85395E-03 -0.52010E-03 2004 0.824E-02 0.155E-01
DAV: 4 -0.242920003842E+04 0.10129E-02 -0.13047E-03 2157 0.504E-02 0.153E-01
DAV: 5 -0.242920171787E+04 -0.16795E-02 -0.58396E-04 2472 0.776E-02 0.962E-02
DAV: 6 -0.242920314931E+04 -0.14314E-02 -0.29413E-03 2553 0.130E-01 0.865E-02
DAV: 7 -0.242920399340E+04 -0.84409E-03 -0.28411E-03 2040 0.696E-02 0.122E-01
DAV: 8 -0.242920417950E+04 -0.18610E-03 -0.30625E-04 2031 0.212E-02 0.124E-01
DAV: 9 -0.242920426398E+04 -0.84484E-04 -0.23607E-05 1743 0.759E-03 0.126E-01
DAV: 10 -0.242920376363E+04 0.50035E-03 -0.77577E-05 2175 0.366E-02 0.135E-01
DAV: 11 -0.242920134190E+04 0.24217E-02 -0.13177E-03 2499 0.159E-01 0.209E-01
DAV: 12 -0.242920253113E+04 -0.11892E-02 -0.80114E-04 2040 0.704E-02 0.136E-01
DAV: 13 -0.242920446986E+04 -0.19387E-02 -0.10683E-03 2760 0.156E-01 0.117E-01
DAV: 14 -0.242920583237E+04 -0.13625E-02 -0.27202E-03 2103 0.823E-02 0.167E-01
DAV: 15 -0.242920767324E+04 -0.18409E-02 -0.75320E-04 2409 0.958E-02 0.199E-01
DAV: 16 -0.242920687248E+04 0.80077E-03 -0.11362E-03 2004 0.476E-02 0.218E-01
DAV: 17 -0.242920694252E+04 -0.70041E-04 -0.62609E-05 1878 0.715E-03 0.216E-01
DAV: 18 -0.242920660576E+04 0.33676E-03 -0.10498E-05 1572 0.146E-02 0.211E-01
DAV: 19 -0.242920551823E+04 0.10875E-02 -0.31115E-04 2463 0.530E-02 0.179E-01
DAV: 20 -0.242920386323E+04 0.16550E-02 -0.11645E-03 2517 0.104E-01 0.133E-01
DAV: 21 -0.242920332942E+04 0.53381E-03 -0.25177E-03 2040 0.716E-02 0.903E-02
DAV: 22 -0.242920316147E+04 0.16795E-03 -0.42248E-04 2040 0.279E-02 0.933E-02
DAV: 23 -0.242920274896E+04 0.41251E-03 -0.13682E-04 2301 0.371E-02 0.101E-01
DAV: 24 -0.242920236701E+04 0.38195E-03 -0.27847E-04 2346 0.362E-02 0.109E-01
DAV: 25 -0.242920227108E+04 0.95926E-04 -0.15833E-04 2013 0.153E-02 0.117E-01
DAV: 26 -0.242920223315E+04 0.37928E-04 -0.83492E-06 1239 0.398E-03 0.118E-01
DAV: 27 -0.242920194267E+04 0.29048E-03 -0.20571E-05 1779 0.218E-02 0.130E-01
DAV: 28 -0.242920202742E+04 -0.84749E-04 -0.43230E-05 1887 0.709E-03 0.132E-01
DAV: 29 -0.242920212720E+04 -0.99784E-04 -0.13186E-06 1401 0.732E-03 0.129E-01
DAV: 30 -0.242920319253E+04 -0.10653E-02 -0.31678E-04 2643 0.920E-02 0.110E-01
DAV: 31 -0.242920476236E+04 -0.15698E-02 -0.16480E-03 2409 0.130E-01 0.131E-01
DAV: 32 -0.242920712238E+04 -0.23600E-02 -0.28659E-03 2337 0.137E-01 0.174E-01
DAV: 33 -0.242920696764E+04 0.15474E-03 -0.25046E-03 1914 0.492E-02 0.159E-01
DAV: 34 -0.242920681823E+04 0.14941E-03 -0.58330E-05 2094 0.103E-02 0.158E-01
DAV: 35 -0.242920673716E+04 0.81076E-04 -0.13500E-05 1500 0.569E-03 0.156E-01
DAV: 36 -0.242920672293E+04 0.14229E-04 -0.23936E-06 1014 0.195E-03 0.156E-01
DAV: 37 -0.242920679123E+04 -0.68304E-04 -0.60135E-07 1014 0.310E-03 0.157E-01
DAV: 38 -0.242920726190E+04 -0.47067E-03 -0.25232E-05 1716 0.214E-02 0.163E-01
DAV: 39 -0.242920733929E+04 -0.77390E-04 -0.46761E-05 1923 0.586E-03 0.166E-01
DAV: 40 -0.242920733252E+04 0.67657E-05 -0.17996E-06 1023 0.138E-03
105 F= -.24292073E+04 E0= -.24292161E+04 d E =-.452738E-02
trial-energy change: -0.004527 1 .order -0.000523 -0.000831 -0.000215
step: 0.2282(harm= 0.3051) dis= 0.00079 next Energy= -2429.207333 (dE=-0.453E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920722314E+04 0.11615E-03 -0.45913E-06 1221 0.575E-03 0.164E-01
DAV: 2 -0.242920534920E+04 0.18739E-02 -0.32437E-03 2796 0.989E-02 0.116E-01
DAV: 3 -0.242920457078E+04 0.77842E-03 -0.41138E-03 2103 0.689E-02 0.995E-02
DAV: 4 -0.242920336679E+04 0.12040E-02 -0.91838E-04 2337 0.881E-02 0.603E-02
DAV: 5 -0.242920076861E+04 0.25982E-02 -0.15422E-03 2490 0.165E-01 0.119E-01
DAV: 6 -0.242920479363E+04 -0.40250E-02 -0.22998E-03 2625 0.277E-01 0.759E-02
DAV: 7 -0.242920508271E+04 -0.28908E-03 -0.23126E-03 1932 0.301E-02 0.889E-02
DAV: 8 -0.242920719560E+04 -0.21129E-02 -0.58808E-04 2562 0.109E-01 0.122E-01
DAV: 9 -0.242920572062E+04 0.14750E-02 -0.21634E-04 2373 0.726E-02 0.102E-01
DAV: 10 -0.242920260745E+04 0.31132E-02 -0.17645E-03 2607 0.206E-01 0.104E-01
DAV: 11 -0.242919799174E+04 0.46157E-02 -0.49626E-03 2427 0.221E-01 0.311E-01
DAV: 12 -0.242919801106E+04 -0.19323E-04 -0.53202E-03 1923 0.656E-02 0.299E-01
DAV: 13 -0.242920105042E+04 -0.30394E-02 -0.77750E-04 2454 0.116E-01 0.141E-01
DAV: 14 -0.242920148239E+04 -0.43197E-03 -0.98106E-04 1932 0.268E-02 0.143E-01
DAV: 15 -0.242920135519E+04 0.12720E-03 -0.42405E-05 1887 0.104E-02 0.151E-01
DAV: 16 -0.242920203353E+04 -0.67835E-03 -0.49682E-05 2175 0.447E-02 0.122E-01
DAV: 17 -0.242920244472E+04 -0.41119E-03 -0.21779E-04 2292 0.343E-02 0.113E-01
DAV: 18 -0.242920248464E+04 -0.39912E-04 -0.16270E-04 1878 0.119E-02 0.116E-01
DAV: 19 -0.242920248547E+04 -0.83624E-06 -0.21179E-06 1059 0.155E-03
106 F= -.24292025E+04 E0= -.24292160E+04 d E =0.319675E-03
curvature: -0.03 expect dE=-0.623E-04 dE for cont linesearch -0.919E-05
ZBRENT: increasing intervall
opt : 0.2321 next Energy= -2429.202498 (dE= 0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920298757E+04 -0.50294E-03 -0.47595E-05 2103 0.412E-02 0.101E-01
DAV: 2 -0.242920222996E+04 0.75761E-03 -0.97261E-04 2868 0.594E-02 0.859E-02
DAV: 3 -0.242920182109E+04 0.40887E-03 -0.77270E-04 2049 0.365E-02 0.826E-02
DAV: 4 -0.242920168678E+04 0.13431E-03 -0.18446E-04 2058 0.164E-02 0.845E-02
DAV: 5 -0.242920192159E+04 -0.23481E-03 -0.35571E-05 1968 0.125E-02 0.824E-02
DAV: 6 -0.242920405835E+04 -0.21368E-02 -0.17591E-03 2652 0.169E-01 0.126E-01
DAV: 7 -0.242920515880E+04 -0.11004E-02 -0.34550E-03 2031 0.722E-02 0.157E-01
DAV: 8 -0.242920438363E+04 0.77518E-03 -0.94096E-04 2085 0.544E-02 0.128E-01
DAV: 9 -0.242920211027E+04 0.22734E-02 -0.14024E-03 2463 0.156E-01 0.130E-01
DAV: 10 -0.242920056261E+04 0.15477E-02 -0.31035E-03 2265 0.106E-01 0.178E-01
DAV: 11 -0.242920152461E+04 -0.96200E-03 -0.11733E-03 2031 0.549E-02 0.124E-01
DAV: 12 -0.242920186469E+04 -0.34007E-03 -0.15462E-04 2058 0.244E-02 0.113E-01
DAV: 13 -0.242920265623E+04 -0.79155E-03 -0.20582E-04 2841 0.679E-02 0.858E-02
DAV: 14 -0.242920395770E+04 -0.13015E-02 -0.93383E-04 2535 0.119E-01 0.892E-02
DAV: 15 -0.242920439330E+04 -0.43560E-03 -0.19709E-03 1968 0.445E-02 0.124E-01
DAV: 16 -0.242920417955E+04 0.21375E-03 -0.53424E-05 1986 0.173E-02 0.124E-01
DAV: 17 -0.242920419456E+04 -0.15003E-04 -0.21319E-05 1464 0.450E-03 0.120E-01
DAV: 18 -0.242920416214E+04 0.32421E-04 -0.96404E-07 996 0.261E-03 0.120E-01
DAV: 19 -0.242920416238E+04 -0.24305E-06 -0.28866E-05 1608 0.589E-03
107 F= -.24292042E+04 E0= -.24292146E+04 d E =-.135723E-02
curvature: -0.04 expect dE=-0.946E-04 dE for cont linesearch -0.655E-05
ZBRENT: increasing intervall
opt : 0.2399 next Energy= -2429.204169 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920426504E+04 -0.10291E-03 -0.10536E-04 1977 0.141E-02 0.101E-01
DAV: 2 -0.242920346649E+04 0.79856E-03 -0.13697E-03 2868 0.664E-02 0.786E-02
DAV: 3 -0.242920305856E+04 0.40793E-03 -0.14035E-03 2076 0.442E-02 0.720E-02
DAV: 4 -0.242920227082E+04 0.78774E-03 -0.32063E-04 2382 0.616E-02 0.721E-02
DAV: 5 -0.242920681112E+04 -0.45403E-02 -0.34562E-03 2697 0.316E-01 0.141E-01
DAV: 6 -0.242920242064E+04 0.43905E-02 -0.28061E-03 2850 0.297E-01 0.889E-02
DAV: 7 -0.242920137826E+04 0.10424E-02 -0.27596E-03 2229 0.829E-02 0.121E-01
DAV: 8 -0.242920151052E+04 -0.13227E-03 -0.73371E-04 1896 0.247E-02 0.115E-01
DAV: 9 -0.242920222851E+04 -0.71799E-03 -0.10552E-04 2364 0.526E-02 0.903E-02
DAV: 10 -0.242920366981E+04 -0.14413E-02 -0.16271E-03 2616 0.141E-01 0.748E-02
DAV: 11 -0.242920447953E+04 -0.80973E-03 -0.32933E-03 2031 0.659E-02 0.108E-01
DAV: 12 -0.242920661583E+04 -0.21363E-02 -0.92710E-04 2994 0.125E-01 0.155E-01
DAV: 13 -0.242920697179E+04 -0.35596E-03 -0.15376E-03 1950 0.326E-02 0.189E-01
DAV: 14 -0.242920790801E+04 -0.93622E-03 -0.14201E-04 2598 0.408E-02 0.213E-01
DAV: 15 -0.242920823525E+04 -0.32724E-03 -0.20860E-04 2040 0.178E-02 0.229E-01
DAV: 16 -0.242920792337E+04 0.31188E-03 -0.33262E-05 1914 0.126E-02 0.226E-01
DAV: 17 -0.242920892674E+04 -0.10034E-02 -0.39509E-05 1959 0.371E-02 0.244E-01
DAV: 18 -0.242920815893E+04 0.76781E-03 -0.16154E-05 1680 0.271E-02 0.231E-01
DAV: 19 -0.242920671517E+04 0.14438E-02 -0.29862E-04 2589 0.593E-02 0.201E-01
DAV: 20 -0.242920194323E+04 0.47719E-02 -0.52000E-03 2985 0.278E-01 0.129E-01
DAV: 21 -0.242920112134E+04 0.82189E-03 -0.11486E-02 2049 0.140E-01 0.133E-01
DAV: 22 -0.242920113447E+04 -0.13132E-04 -0.20996E-03 1905 0.470E-02 0.145E-01
DAV: 23 -0.242920096461E+04 0.16986E-03 -0.46094E-05 2058 0.106E-02 0.151E-01
DAV: 24 -0.242920095490E+04 0.97118E-05 -0.17263E-05 1320 0.438E-03
108 F= -.24292010E+04 E0= -.24292191E+04 d E =0.185025E-02
curvature: -0.05 expect dE=-0.188E-03 dE for cont linesearch -0.213E-04
ZBRENT: increasing intervall
opt : 0.2555 next Energy= -2429.201014 (dE= 0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920112978E+04 -0.16517E-03 -0.31081E-04 1923 0.229E-02 0.147E-01
DAV: 2 -0.242919896539E+04 0.21644E-02 -0.18792E-03 2544 0.696E-02 0.201E-01
DAV: 3 -0.242920059282E+04 -0.16274E-02 -0.44041E-04 2337 0.515E-02 0.163E-01
DAV: 4 -0.242920178512E+04 -0.11923E-02 -0.46365E-03 2715 0.809E-02 0.110E-01
DAV: 5 -0.242920287337E+04 -0.10882E-02 -0.20966E-03 2274 0.894E-02 0.105E-01
DAV: 6 -0.242920332416E+04 -0.45080E-03 -0.11931E-03 2031 0.430E-02 0.120E-01
DAV: 7 -0.242920359596E+04 -0.27180E-03 -0.57172E-05 2067 0.227E-02 0.111E-01
DAV: 8 -0.242920289503E+04 0.70093E-03 -0.13056E-04 2382 0.541E-02 0.124E-01
DAV: 9 -0.242920155382E+04 0.13412E-02 -0.75066E-04 2400 0.893E-02 0.156E-01
DAV: 10 -0.242920393457E+04 -0.23807E-02 -0.81401E-04 2742 0.181E-01 0.110E-01
DAV: 11 -0.242920526306E+04 -0.13285E-02 -0.23430E-03 2310 0.892E-02 0.140E-01
DAV: 12 -0.242920583835E+04 -0.57529E-03 -0.11087E-03 2031 0.416E-02 0.170E-01
DAV: 13 -0.242920519858E+04 0.63977E-03 -0.14488E-04 2103 0.362E-02 0.165E-01
DAV: 14 -0.242920638689E+04 -0.11883E-02 -0.74423E-05 2337 0.610E-02 0.192E-01
DAV: 15 -0.242920408407E+04 0.23028E-02 -0.98381E-04 2949 0.131E-01 0.117E-01
DAV: 16 -0.242920411693E+04 -0.32856E-04 -0.16136E-03 1968 0.340E-02 0.940E-02
DAV: 17 -0.242920358048E+04 0.53645E-03 -0.51608E-04 2832 0.605E-02 0.103E-01
DAV: 18 -0.242920362328E+04 -0.42806E-04 -0.36749E-04 1941 0.171E-02 0.111E-01
DAV: 19 -0.242920350792E+04 0.11537E-03 -0.40434E-06 1455 0.979E-03 0.110E-01
DAV: 20 -0.242920348406E+04 0.23859E-04 -0.98892E-06 1275 0.341E-03 0.110E-01
DAV: 21 -0.242920353509E+04 -0.51028E-04 -0.64106E-06 1356 0.929E-03 0.105E-01
DAV: 22 -0.242920316764E+04 0.36745E-03 -0.18714E-04 2094 0.234E-02 0.868E-02
DAV: 23 -0.242920308196E+04 0.85678E-04 -0.58911E-05 1986 0.850E-03 0.851E-02
DAV: 24 -0.242920297370E+04 0.10827E-03 -0.48050E-06 1446 0.979E-03 0.866E-02
DAV: 25 -0.242920269905E+04 0.27465E-03 -0.36517E-05 1860 0.229E-02 0.922E-02
DAV: 26 -0.242920328256E+04 -0.58351E-03 -0.89381E-05 2292 0.487E-02 0.812E-02
DAV: 27 -0.242920406699E+04 -0.78443E-03 -0.56114E-04 2364 0.645E-02 0.100E-01
DAV: 28 -0.242920324312E+04 0.82387E-03 -0.49918E-04 2175 0.669E-02 0.115E-01
DAV: 29 -0.242920259775E+04 0.64537E-03 -0.37979E-04 2364 0.520E-02 0.121E-01
DAV: 30 -0.242920303362E+04 -0.43587E-03 -0.95368E-05 2157 0.340E-02 0.111E-01
DAV: 31 -0.242920330177E+04 -0.26815E-03 -0.76503E-05 2166 0.238E-02 0.110E-01
DAV: 32 -0.242920381681E+04 -0.51504E-03 -0.13127E-04 2418 0.443E-02 0.113E-01
DAV: 33 -0.242920474003E+04 -0.92321E-03 -0.43656E-04 2454 0.731E-02 0.132E-01
DAV: 34 -0.242920536172E+04 -0.62169E-03 -0.11686E-03 2040 0.468E-02 0.174E-01
DAV: 35 -0.242920553366E+04 -0.17194E-03 -0.16308E-04 2031 0.164E-02 0.184E-01
DAV: 36 -0.242920557173E+04 -0.38071E-04 -0.18787E-05 1500 0.463E-03 0.190E-01
DAV: 37 -0.242920495368E+04 0.61805E-03 -0.45067E-05 2013 0.351E-02 0.181E-01
DAV: 38 -0.242920111862E+04 0.38351E-02 -0.29773E-03 2895 0.241E-01 0.185E-01
DAV: 39 -0.242920147418E+04 -0.35556E-03 -0.53021E-03 1923 0.569E-02 0.132E-01
DAV: 40 -0.242920189475E+04 -0.42057E-03 -0.68461E-05 2049 0.274E-02 0.115E-01
DAV: 41 -0.242920245195E+04 -0.55720E-03 -0.12799E-04 2157 0.426E-02 0.957E-02
DAV: 42 -0.242920362809E+04 -0.11761E-02 -0.71473E-04 2688 0.106E-01 0.949E-02
DAV: 43 -0.242920417354E+04 -0.54545E-03 -0.18325E-03 2022 0.488E-02 0.136E-01
DAV: 44 -0.242920452906E+04 -0.35553E-03 -0.12472E-04 2256 0.277E-02 0.148E-01
DAV: 45 -0.242920454131E+04 -0.12249E-04 -0.11180E-04 1923 0.109E-02 0.158E-01
DAV: 46 -0.242920454412E+04 -0.28069E-05 -0.14018E-06 1113 0.140E-03
109 F= -.24292045E+04 E0= -.24292147E+04 d E =-.173897E-02
curvature: -0.13 expect dE=-0.288E-03 dE for cont linesearch -0.131E-04
ZBRENT: increasing intervall
opt : 0.2868 next Energy= -2429.204539 (dE=-0.173E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920389486E+04 0.64645E-03 -0.12085E-03 2067 0.639E-02 0.152E-01
DAV: 2 -0.242920297389E+04 0.92096E-03 -0.42998E-03 2148 0.958E-02 0.896E-02
DAV: 3 -0.242920256320E+04 0.41070E-03 -0.26351E-03 2040 0.547E-02 0.915E-02
DAV: 4 -0.242920203267E+04 0.53052E-03 -0.59707E-04 2319 0.399E-02 0.784E-02
DAV: 5 -0.242920304113E+04 -0.10085E-02 -0.35984E-04 2436 0.741E-02 0.699E-02
DAV: 6 -0.242920562415E+04 -0.25830E-02 -0.38643E-03 2724 0.207E-01 0.120E-01
DAV: 7 -0.242920286307E+04 0.27611E-02 -0.25019E-03 2571 0.205E-01 0.922E-02
DAV: 8 -0.242920029923E+04 0.25638E-02 -0.44558E-03 2688 0.160E-01 0.162E-01
DAV: 9 -0.242920274580E+04 -0.24466E-02 -0.12824E-03 2760 0.148E-01 0.653E-02
DAV: 10 -0.242920427312E+04 -0.15273E-02 -0.29361E-03 2778 0.132E-01 0.929E-02
DAV: 11 -0.242920618924E+04 -0.19161E-02 -0.28936E-03 2328 0.124E-01 0.157E-01
DAV: 12 -0.242920666796E+04 -0.47872E-03 -0.23105E-03 1941 0.482E-02 0.195E-01
DAV: 13 -0.242920744356E+04 -0.77560E-03 -0.81645E-05 2337 0.355E-02 0.205E-01
DAV: 14 -0.242920840408E+04 -0.96052E-03 -0.20957E-04 2211 0.410E-02 0.214E-01
DAV: 15 -0.242921073850E+04 -0.23344E-02 -0.51882E-04 2373 0.851E-02 0.246E-01
DAV: 16 -0.242920694581E+04 0.37927E-02 -0.92489E-04 2535 0.136E-01 0.200E-01
DAV: 17 -0.242920592851E+04 0.10173E-02 -0.11336E-03 2184 0.558E-02 0.169E-01
DAV: 18 -0.242920473458E+04 0.11939E-02 -0.49929E-04 2400 0.736E-02 0.146E-01
DAV: 19 -0.242920288899E+04 0.18456E-02 -0.97582E-04 2364 0.134E-01 0.139E-01
DAV: 20 -0.242920141999E+04 0.14690E-02 -0.33477E-03 2211 0.125E-01 0.155E-01
DAV: 21 -0.242920171798E+04 -0.29800E-03 -0.21444E-03 1905 0.453E-02 0.118E-01
DAV: 22 -0.242920169901E+04 0.18974E-04 -0.25563E-05 1824 0.520E-03 0.120E-01
DAV: 23 -0.242920162404E+04 0.74965E-04 -0.93123E-07 1302 0.470E-03 0.124E-01
DAV: 24 -0.242920175833E+04 -0.13429E-03 -0.68768E-06 1383 0.806E-03 0.115E-01
DAV: 25 -0.242920246560E+04 -0.70727E-03 -0.11515E-04 2337 0.496E-02 0.853E-02
DAV: 26 -0.242920281319E+04 -0.34759E-03 -0.26619E-04 2031 0.290E-02 0.828E-02
DAV: 27 -0.242920282915E+04 -0.15954E-04 -0.11783E-04 1869 0.104E-02 0.860E-02
DAV: 28 -0.242920283817E+04 -0.90249E-05 -0.13654E-06 1050 0.138E-03
110 F= -.24292028E+04 E0= -.24292156E+04 d E =-.330227E-04
curvature: 0.05 expect dE= 0.908E-04 dE for cont linesearch 0.722E-05
ZBRENT: increasing intervall
opt : 0.3494 next Energy= -2429.202953 (dE=-0.148E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920294458E+04 -0.11544E-03 -0.50770E-03 1716 0.865E-02 0.858E-02
DAV: 2 -0.242920229429E+04 0.65029E-03 -0.11093E-03 2724 0.551E-02 0.855E-02
DAV: 3 -0.242920209691E+04 0.19738E-03 -0.53258E-04 2040 0.246E-02 0.790E-02
DAV: 4 -0.242920212616E+04 -0.29254E-04 -0.45386E-05 1779 0.715E-03 0.777E-02
DAV: 5 -0.242920227958E+04 -0.15342E-03 -0.14640E-05 1563 0.141E-02 0.741E-02
DAV: 6 -0.242920447634E+04 -0.21968E-02 -0.31019E-03 3057 0.200E-01 0.144E-01
DAV: 7 -0.242920341164E+04 0.10647E-02 -0.14996E-03 2094 0.992E-02 0.136E-01
DAV: 8 -0.242920347354E+04 -0.61893E-04 -0.49470E-04 2031 0.209E-02 0.120E-01
DAV: 9 -0.242920342218E+04 0.51358E-04 -0.11275E-05 1482 0.519E-03 0.121E-01
DAV: 10 -0.242920301675E+04 0.40543E-03 -0.10187E-04 2517 0.347E-02 0.129E-01
DAV: 11 -0.242920356577E+04 -0.54902E-03 -0.63451E-04 2202 0.407E-02 0.237E-01
DAV: 12 -0.242920374317E+04 -0.17740E-03 -0.37423E-04 2013 0.213E-02 0.278E-01
DAV: 13 -0.242920369351E+04 0.49657E-04 -0.12360E-05 1284 0.530E-03 0.277E-01
DAV: 14 -0.242920370456E+04 -0.11043E-04 -0.17683E-06 924 0.162E-03 0.277E-01
DAV: 15 -0.242920428391E+04 -0.57935E-03 -0.12996E-04 2508 0.444E-02 0.307E-01
DAV: 16 -0.242920762188E+04 -0.33380E-02 -0.34037E-03 2886 0.179E-01 0.515E-01
DAV: 17 -0.242920934447E+04 -0.17226E-02 -0.55775E-03 1986 0.825E-02 0.640E-01
DAV: 18 -0.242920826025E+04 0.10842E-02 -0.29393E-04 2121 0.407E-02 0.621E-01
DAV: 19 -0.242920759987E+04 0.66038E-03 -0.37883E-04 1968 0.287E-02 0.577E-01
DAV: 20 -0.242920690851E+04 0.69135E-03 -0.10970E-04 2733 0.378E-02 0.565E-01
DAV: 21 -0.242920524557E+04 0.16629E-02 -0.73599E-04 2481 0.769E-02 0.459E-01
DAV: 22 -0.242920387088E+04 0.13747E-02 -0.21732E-03 2319 0.914E-02 0.339E-01
DAV: 23 -0.242920374191E+04 0.12897E-03 -0.10057E-03 1977 0.368E-02 0.287E-01
DAV: 24 -0.242920349528E+04 0.24663E-03 -0.64571E-05 2112 0.181E-02 0.270E-01
DAV: 25 -0.242920314915E+04 0.34613E-03 -0.10091E-04 2301 0.262E-02 0.249E-01
DAV: 26 -0.242920336204E+04 -0.21288E-03 -0.75998E-05 2049 0.159E-02 0.249E-01
DAV: 27 -0.242920321572E+04 0.14632E-03 -0.16015E-06 1365 0.996E-03 0.240E-01
DAV: 28 -0.242920336984E+04 -0.15412E-03 -0.13543E-06 1365 0.105E-02 0.247E-01
DAV: 29 -0.242920337559E+04 -0.57541E-05 -0.13443E-05 1230 0.343E-03
111 F= -.24292034E+04 E0= -.24292158E+04 d E =-.570445E-03
curvature: -0.73 expect dE=-0.150E-02 dE for cont linesearch -0.420E-04
ZBRENT: increasing intervall
opt : 0.4746 next Energy= -2429.203416 (dE=-0.611E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920390507E+04 -0.53523E-03 -0.20080E-02 1941 0.179E-01 0.235E-01
DAV: 2 -0.242920284054E+04 0.10645E-02 -0.25495E-03 2760 0.883E-02 0.154E-01
DAV: 3 -0.242920214502E+04 0.69551E-03 -0.46836E-03 2301 0.890E-02 0.159E-01
DAV: 4 -0.242920111794E+04 0.10271E-02 -0.24980E-03 2166 0.682E-02 0.120E-01
DAV: 5 -0.242920164001E+04 -0.52207E-03 -0.60232E-04 2022 0.300E-02 0.105E-01
DAV: 6 -0.242920301518E+04 -0.13752E-02 -0.27768E-03 2850 0.142E-01 0.104E-01
DAV: 7 -0.242920407519E+04 -0.10600E-02 -0.43988E-03 2031 0.904E-02 0.145E-01
DAV: 8 -0.242920497786E+04 -0.90267E-03 -0.30903E-04 2463 0.701E-02 0.149E-01
DAV: 9 -0.242920489929E+04 0.78573E-04 -0.68424E-04 1923 0.272E-02 0.174E-01
DAV: 10 -0.242920462082E+04 0.27847E-03 -0.16173E-05 1572 0.186E-02 0.167E-01
DAV: 11 -0.242920235854E+04 0.22623E-02 -0.21115E-03 2985 0.167E-01 0.121E-01
DAV: 12 -0.242920197324E+04 0.38530E-03 -0.42794E-03 2040 0.765E-02 0.116E-01
DAV: 13 -0.242920189657E+04 0.76663E-04 -0.42885E-04 2004 0.221E-02 0.129E-01
DAV: 14 -0.242920233828E+04 -0.44171E-03 -0.26516E-05 1923 0.319E-02 0.108E-01
DAV: 15 -0.242920305140E+04 -0.71312E-03 -0.44450E-04 2472 0.692E-02 0.837E-02
DAV: 16 -0.242920472444E+04 -0.16730E-02 -0.17669E-03 2508 0.163E-01 0.111E-01
DAV: 17 -0.242920724805E+04 -0.25236E-02 -0.52612E-03 2292 0.146E-01 0.198E-01
DAV: 18 -0.242920611733E+04 0.11307E-02 -0.26994E-03 2031 0.764E-02 0.209E-01
DAV: 19 -0.242920625659E+04 -0.13926E-03 -0.21483E-04 1905 0.136E-02 0.196E-01
DAV: 20 -0.242920523431E+04 0.10223E-02 -0.18337E-04 2454 0.555E-02 0.172E-01
DAV: 21 -0.242920375963E+04 0.14747E-02 -0.97320E-04 2490 0.102E-01 0.128E-01
DAV: 22 -0.242920307693E+04 0.68270E-03 -0.18607E-03 2076 0.763E-02 0.954E-02
DAV: 23 -0.242920316102E+04 -0.84085E-04 -0.76582E-04 1887 0.271E-02 0.840E-02
DAV: 24 -0.242920310224E+04 0.58778E-04 -0.74016E-06 1500 0.607E-03 0.848E-02
DAV: 25 -0.242920312268E+04 -0.20440E-04 -0.46465E-06 1095 0.261E-03 0.835E-02
DAV: 26 -0.242920309971E+04 0.22969E-04 -0.98424E-07 1023 0.232E-03 0.840E-02
DAV: 27 -0.242920312329E+04 -0.23586E-04 -0.51647E-07 996 0.208E-03 0.832E-02
DAV: 28 -0.242920372527E+04 -0.60197E-03 -0.12262E-04 2382 0.548E-02 0.805E-02
DAV: 29 -0.242920427092E+04 -0.54565E-03 -0.49040E-04 2292 0.487E-02 0.965E-02
DAV: 30 -0.242920430433E+04 -0.33409E-04 -0.31404E-04 1878 0.162E-02 0.108E-01
DAV: 31 -0.242920439782E+04 -0.93493E-04 -0.28582E-06 1473 0.750E-03 0.109E-01
DAV: 32 -0.242920345646E+04 0.94136E-03 -0.19557E-04 2499 0.767E-02 0.983E-02
DAV: 33 -0.242920344662E+04 0.98352E-05 -0.52619E-04 1932 0.193E-02 0.852E-02
DAV: 34 -0.242920344169E+04 0.49345E-05 -0.12472E-05 1554 0.385E-03
112 F= -.24292034E+04 E0= -.24292152E+04 d E =-.636543E-03
curvature: -0.70 expect dE=-0.239E-02 dE for cont linesearch -0.143E-06
trial: gam= 0.95804 g(F)= 0.341E-02 g(S)= 0.000E+00 ort =-0.555E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920399418E+04 -0.54756E-03 -0.86246E-02 1704 0.357E-01 0.109E-01
DAV: 2 -0.242920354622E+04 0.44797E-03 -0.25799E-03 2112 0.730E-02 0.781E-02
DAV: 3 -0.242920310525E+04 0.44097E-03 -0.10657E-03 2058 0.469E-02 0.773E-02
DAV: 4 -0.242920283482E+04 0.27043E-03 -0.33221E-04 2067 0.276E-02 0.784E-02
DAV: 5 -0.242920342832E+04 -0.59350E-03 -0.13686E-04 2328 0.410E-02 0.779E-02
DAV: 6 -0.242920460243E+04 -0.11741E-02 -0.13534E-03 2580 0.115E-01 0.928E-02
DAV: 7 -0.242920482875E+04 -0.22631E-03 -0.15206E-03 1932 0.322E-02 0.941E-02
DAV: 8 -0.242920484125E+04 -0.12501E-04 -0.63249E-05 1986 0.996E-03 0.961E-02
DAV: 9 -0.242920478087E+04 0.60374E-04 -0.12209E-04 1860 0.117E-02 0.939E-02
DAV: 10 -0.242920435563E+04 0.42524E-03 -0.14520E-03 2076 0.704E-02 0.192E-01
DAV: 11 -0.242920442468E+04 -0.69042E-04 -0.13500E-03 2067 0.654E-02 0.312E-01
DAV: 12 -0.242920428253E+04 0.14215E-03 -0.51774E-04 1932 0.241E-02 0.290E-01
DAV: 13 -0.242920448919E+04 -0.20666E-03 -0.14833E-05 1581 0.111E-02 0.285E-01
DAV: 14 -0.242920476805E+04 -0.27886E-03 -0.12455E-04 1905 0.123E-02 0.305E-01
DAV: 15 -0.242920480855E+04 -0.40506E-04 -0.18864E-05 1599 0.928E-03 0.297E-01
DAV: 16 -0.242920480730E+04 0.12530E-05 -0.98883E-06 1122 0.320E-03
113 F= -.24292048E+04 E0= -.24292178E+04 d E =-.136561E-02
trial-energy change: -0.001366 1 .order -0.000616 -0.000814 -0.000418
step: 0.2619(harm= 0.4980) dis= 0.00104 next Energy= -2429.204824 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920489623E+04 -0.87676E-04 -0.54442E-04 1914 0.289E-02 0.295E-01
DAV: 2 -0.242920237791E+04 0.25183E-02 -0.81392E-03 2391 0.132E-01 0.152E-01
DAV: 3 -0.242920090861E+04 0.14693E-02 -0.69765E-03 2013 0.101E-01 0.217E-01
DAV: 4 -0.242919994787E+04 0.96074E-03 -0.17740E-03 2085 0.480E-02 0.215E-01
DAV: 5 -0.242920172980E+04 -0.17819E-02 -0.45465E-04 2346 0.589E-02 0.144E-01
DAV: 6 -0.242920324670E+04 -0.15169E-02 -0.23167E-03 2553 0.120E-01 0.997E-02
DAV: 7 -0.242920423197E+04 -0.98527E-03 -0.28841E-03 2049 0.916E-02 0.108E-01
DAV: 8 -0.242920481517E+04 -0.58321E-03 -0.67682E-04 2157 0.528E-02 0.109E-01
DAV: 9 -0.242920513119E+04 -0.31602E-03 -0.30591E-04 2013 0.289E-02 0.117E-01
DAV: 10 -0.242920494926E+04 0.18194E-03 -0.11613E-04 2058 0.168E-02 0.118E-01
DAV: 11 -0.242920206387E+04 0.28854E-02 -0.15764E-03 2607 0.198E-01 0.191E-01
DAV: 12 -0.242920410028E+04 -0.20364E-02 -0.51983E-04 2373 0.133E-01 0.110E-01
DAV: 13 -0.242920543872E+04 -0.13384E-02 -0.11359E-03 2913 0.109E-01 0.124E-01
DAV: 14 -0.242920870223E+04 -0.32635E-02 -0.26751E-03 2508 0.186E-01 0.183E-01
DAV: 15 -0.242920896697E+04 -0.26474E-03 -0.33637E-03 1923 0.479E-02 0.228E-01
DAV: 16 -0.242920888338E+04 0.83589E-04 -0.48309E-05 1986 0.730E-03 0.228E-01
DAV: 17 -0.242920871683E+04 0.16656E-03 -0.21319E-06 1311 0.692E-03 0.226E-01
DAV: 18 -0.242920832268E+04 0.39415E-03 -0.67163E-05 1923 0.169E-02 0.211E-01
DAV: 19 -0.242920699033E+04 0.13323E-02 -0.36409E-04 2922 0.626E-02 0.185E-01
DAV: 20 -0.242920641762E+04 0.57271E-03 -0.65432E-04 2103 0.416E-02 0.173E-01
DAV: 21 -0.242920606310E+04 0.35452E-03 -0.18026E-04 2301 0.287E-02 0.168E-01
DAV: 22 -0.242920581013E+04 0.25297E-03 -0.75289E-05 1968 0.200E-02 0.163E-01
DAV: 23 -0.242920541637E+04 0.39375E-03 -0.19407E-05 1788 0.288E-02 0.167E-01
DAV: 24 -0.242920490305E+04 0.51333E-03 -0.31444E-04 2121 0.499E-02 0.214E-01
DAV: 25 -0.242920491805E+04 -0.15002E-04 -0.24966E-04 1977 0.145E-02 0.213E-01
DAV: 26 -0.242920493788E+04 -0.19834E-04 -0.65178E-06 1329 0.282E-03 0.212E-01
DAV: 27 -0.242920493320E+04 0.46810E-05 -0.71845E-07 1032 0.965E-04
114 F= -.24292049E+04 E0= -.24292158E+04 d E =-.149151E-02
curvature: -0.18 expect dE=-0.497E-03 dE for cont linesearch -0.342E-04
ZBRENT: increasing intervall
opt : 0.3005 next Energy= -2429.205004 (dE=-0.156E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920500320E+04 -0.65312E-04 -0.21806E-03 1752 0.567E-02 0.213E-01
DAV: 2 -0.242920384982E+04 0.11534E-02 -0.26231E-03 2616 0.940E-02 0.124E-01
DAV: 3 -0.242920320157E+04 0.64826E-03 -0.30874E-03 2040 0.792E-02 0.120E-01
DAV: 4 -0.242920261987E+04 0.58170E-03 -0.16374E-03 2166 0.491E-02 0.884E-02
DAV: 5 -0.242920265549E+04 -0.35618E-04 -0.33405E-04 1905 0.162E-02 0.876E-02
DAV: 6 -0.242920294198E+04 -0.28649E-03 -0.14862E-04 2121 0.266E-02 0.782E-02
DAV: 7 -0.242920439286E+04 -0.14509E-02 -0.40643E-03 2526 0.124E-01 0.168E-01
DAV: 8 -0.242920571014E+04 -0.13173E-02 -0.37024E-03 2031 0.787E-02 0.293E-01
DAV: 9 -0.242920631229E+04 -0.60215E-03 -0.47363E-04 2040 0.301E-02 0.338E-01
DAV: 10 -0.242920833962E+04 -0.20273E-02 -0.13668E-03 2283 0.728E-02 0.450E-01
DAV: 11 -0.242920501765E+04 0.33220E-02 -0.22845E-03 2778 0.121E-01 0.307E-01
DAV: 12 -0.242920654721E+04 -0.15296E-02 -0.39826E-04 2688 0.595E-02 0.359E-01
DAV: 13 -0.242920785429E+04 -0.13071E-02 -0.76715E-04 2382 0.487E-02 0.425E-01
DAV: 14 -0.242920410009E+04 0.37542E-02 -0.31700E-03 2940 0.151E-01 0.263E-01
DAV: 15 -0.242920049753E+04 0.36026E-02 -0.14838E-02 2472 0.228E-01 0.184E-01
DAV: 16 -0.242920353928E+04 -0.30417E-02 -0.62151E-03 2382 0.172E-01 0.142E-01
DAV: 17 -0.242920531660E+04 -0.17773E-02 -0.66630E-03 2319 0.121E-01 0.258E-01
DAV: 18 -0.242920464565E+04 0.67095E-03 -0.99563E-04 2112 0.470E-02 0.235E-01
DAV: 19 -0.242920482198E+04 -0.17633E-03 -0.14835E-04 2004 0.167E-02 0.230E-01
DAV: 20 -0.242920504976E+04 -0.22779E-03 -0.25538E-05 1581 0.153E-02 0.240E-01
DAV: 21 -0.242920529971E+04 -0.24995E-03 -0.10088E-04 1932 0.183E-02 0.256E-01
DAV: 22 -0.242920528898E+04 0.10726E-04 -0.35456E-05 1617 0.634E-03 0.258E-01
DAV: 23 -0.242920550071E+04 -0.21173E-03 -0.97092E-06 1590 0.125E-02 0.267E-01
DAV: 24 -0.242920556785E+04 -0.67144E-04 -0.32893E-05 1770 0.606E-03 0.275E-01
DAV: 25 -0.242920552845E+04 0.39397E-04 -0.24081E-06 978 0.278E-03 0.275E-01
DAV: 26 -0.242920549405E+04 0.34406E-04 -0.27092E-06 942 0.182E-03 0.271E-01
DAV: 27 -0.242920564886E+04 -0.15481E-03 -0.17626E-06 1446 0.113E-02 0.272E-01
DAV: 28 -0.242920565805E+04 -0.91861E-05 -0.14290E-05 1527 0.494E-03
115 F= -.24292057E+04 E0= -.24292160E+04 d E =-.221636E-02
curvature: -0.38 expect dE=-0.117E-02 dE for cont linesearch -0.492E-04
ZBRENT: increasing intervall
opt : 0.3777 next Energy= -2429.205749 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920547071E+04 0.17816E-03 -0.86968E-03 1704 0.115E-01 0.267E-01
DAV: 2 -0.242920427360E+04 0.11971E-02 -0.92932E-03 2283 0.113E-01 0.170E-01
DAV: 3 -0.242920380625E+04 0.46734E-03 -0.80477E-03 2139 0.704E-02 0.135E-01
DAV: 4 -0.242920298562E+04 0.82063E-03 -0.14607E-03 2256 0.585E-02 0.876E-02
DAV: 5 -0.242920286471E+04 0.12091E-03 -0.61101E-04 2013 0.257E-02 0.835E-02
DAV: 6 -0.242920320839E+04 -0.34369E-03 -0.13132E-04 2292 0.304E-02 0.807E-02
DAV: 7 -0.242920419598E+04 -0.98758E-03 -0.38475E-03 2004 0.810E-02 0.218E-01
DAV: 8 -0.242920505171E+04 -0.85573E-03 -0.20097E-03 1950 0.455E-02 0.390E-01
DAV: 9 -0.242920540107E+04 -0.34936E-03 -0.35081E-04 2040 0.302E-02 0.474E-01
DAV: 10 -0.242920503259E+04 0.36848E-03 -0.38291E-03 2112 0.137E-01 0.166E-01
DAV: 11 -0.242920690357E+04 -0.18710E-02 -0.38500E-03 2166 0.136E-01 0.143E-01
DAV: 12 -0.242920669232E+04 0.21125E-03 -0.14160E-03 1941 0.488E-02 0.142E-01
DAV: 13 -0.242920639209E+04 0.30023E-03 -0.58184E-04 2175 0.396E-02 0.164E-01
DAV: 14 -0.242920523899E+04 0.11531E-02 -0.37864E-04 2409 0.602E-02 0.116E-01
DAV: 15 -0.242920374175E+04 0.14972E-02 -0.19141E-03 2589 0.141E-01 0.185E-01
DAV: 16 -0.242920376699E+04 -0.25242E-04 -0.30483E-03 1959 0.557E-02 0.238E-01
DAV: 17 -0.242920346559E+04 0.30140E-03 -0.14662E-04 2472 0.343E-02 0.263E-01
DAV: 18 -0.242920381689E+04 -0.35131E-03 -0.13788E-04 2337 0.304E-02 0.263E-01
DAV: 19 -0.242920390566E+04 -0.88771E-04 -0.14825E-04 2013 0.209E-02 0.239E-01
DAV: 20 -0.242920424257E+04 -0.33691E-03 -0.28723E-04 2661 0.549E-02 0.181E-01
DAV: 21 -0.242920534815E+04 -0.11056E-02 -0.18707E-03 2760 0.139E-01 0.978E-02
DAV: 22 -0.242920637087E+04 -0.10227E-02 -0.36331E-03 2031 0.779E-02 0.122E-01
DAV: 23 -0.242920738500E+04 -0.10141E-02 -0.33394E-04 2832 0.602E-02 0.148E-01
DAV: 24 -0.242920740390E+04 -0.18898E-04 -0.45502E-04 1941 0.208E-02 0.161E-01
DAV: 25 -0.242920732966E+04 0.74234E-04 -0.25157E-05 1617 0.634E-03 0.150E-01
DAV: 26 -0.242920746795E+04 -0.13829E-03 -0.17402E-05 1527 0.786E-03 0.146E-01
DAV: 27 -0.242920795430E+04 -0.48635E-03 -0.32773E-05 1860 0.231E-02 0.153E-01
DAV: 28 -0.242920744273E+04 0.51157E-03 -0.19705E-05 1680 0.238E-02 0.147E-01
DAV: 29 -0.242920731663E+04 0.12610E-03 -0.19937E-05 1662 0.707E-03 0.147E-01
DAV: 30 -0.242920578123E+04 0.15354E-02 -0.65400E-04 2292 0.950E-02 0.193E-01
DAV: 31 -0.242920533751E+04 0.44372E-03 -0.79627E-04 2022 0.434E-02 0.202E-01
DAV: 32 -0.242920506125E+04 0.27626E-03 -0.48656E-04 2040 0.292E-02 0.161E-01
DAV: 33 -0.242920512407E+04 -0.62822E-04 -0.41247E-05 1644 0.754E-03 0.157E-01
DAV: 34 -0.242920510871E+04 0.15359E-04 -0.25185E-06 1059 0.203E-03 0.158E-01
DAV: 35 -0.242920510436E+04 0.43508E-05 -0.98987E-07 996 0.966E-04
116 F= -.24292051E+04 E0= -.24292158E+04 d E =-.166267E-02
curvature: -0.71 expect dE=-0.216E-02 dE for cont linesearch -0.651E-04
ZBRENT: increasing intervall
opt : 0.5320 next Energy= -2429.205262 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920510706E+04 0.16559E-05 -0.34881E-02 1704 0.227E-01 0.164E-01
DAV: 2 -0.242920428444E+04 0.82262E-03 -0.28564E-03 2508 0.901E-02 0.105E-01
DAV: 3 -0.242920383633E+04 0.44811E-03 -0.26080E-03 2049 0.642E-02 0.100E-01
DAV: 4 -0.242920328994E+04 0.54639E-03 -0.91751E-04 2301 0.444E-02 0.759E-02
DAV: 5 -0.242920331145E+04 -0.21512E-04 -0.29930E-04 1932 0.163E-02 0.750E-02
DAV: 6 -0.242920431200E+04 -0.10005E-02 -0.82339E-04 2949 0.966E-02 0.803E-02
DAV: 7 -0.242920671893E+04 -0.24069E-02 -0.67845E-03 2562 0.181E-01 0.213E-01
DAV: 8 -0.242920791864E+04 -0.11997E-02 -0.53302E-03 2004 0.777E-02 0.312E-01
DAV: 9 -0.242920860158E+04 -0.68294E-03 -0.26386E-04 2553 0.304E-02 0.343E-01
DAV: 10 -0.242920678261E+04 0.18190E-02 -0.52603E-04 2697 0.763E-02 0.287E-01
DAV: 11 -0.242920050983E+04 0.62728E-02 -0.11478E-02 2868 0.333E-01 0.247E-01
DAV: 12 -0.242920486663E+04 -0.43568E-02 -0.54882E-03 2499 0.222E-01 0.145E-01
DAV: 13 -0.242920802860E+04 -0.31620E-02 -0.69247E-03 2778 0.171E-01 0.309E-01
DAV: 14 -0.242921453760E+04 -0.65090E-02 -0.89979E-03 2580 0.217E-01 0.537E-01
DAV: 15 -0.242922005950E+04 -0.55219E-02 -0.90901E-03 2058 0.142E-01 0.717E-01
DAV: 16 -0.242922511383E+04 -0.50543E-02 -0.21156E-03 2409 0.100E-01 0.825E-01
DAV: 17 -0.242921995587E+04 0.51580E-02 -0.11299E-03 2337 0.895E-02 0.764E-01
DAV: 18 -0.242921864859E+04 0.13073E-02 -0.89006E-04 2067 0.361E-02 0.727E-01
DAV: 19 -0.242921802111E+04 0.62749E-03 -0.16982E-04 2364 0.223E-02 0.705E-01
DAV: 20 -0.242920818459E+04 0.98365E-02 -0.54204E-03 3057 0.248E-01 0.466E-01
DAV: 21 -0.242920638048E+04 0.18041E-02 -0.10934E-02 2031 0.132E-01 0.317E-01
DAV: 22 -0.242920499768E+04 0.13828E-02 -0.28816E-03 2436 0.108E-01 0.213E-01
DAV: 23 -0.242920467147E+04 0.32621E-03 -0.15423E-03 1995 0.535E-02 0.157E-01
DAV: 24 -0.242920441361E+04 0.25786E-03 -0.20804E-04 2364 0.250E-02 0.138E-01
DAV: 25 -0.242920430014E+04 0.11347E-03 -0.94825E-05 2004 0.136E-02 0.125E-01
DAV: 26 -0.242920391707E+04 0.38308E-03 -0.78562E-05 2175 0.300E-02 0.112E-01
DAV: 27 -0.242920298165E+04 0.93542E-03 -0.66223E-04 2517 0.710E-02 0.114E-01
DAV: 28 -0.242920220646E+04 0.77519E-03 -0.13488E-03 2085 0.615E-02 0.141E-01
DAV: 29 -0.242920210583E+04 0.10063E-03 -0.39133E-04 1959 0.213E-02 0.154E-01
DAV: 30 -0.242920211109E+04 -0.52607E-05 -0.67285E-06 1221 0.278E-03
117 F= -.24292021E+04 E0= -.24292208E+04 d E =0.133060E-02
curvature: -1.72 expect dE=-0.787E-02 dE for cont linesearch -0.270E-04
trial: gam= 1.23451 g(F)= 0.457E-02 g(S)= 0.000E+00 ort = 0.518E-03 (trialstep = 0.161E+00)
search vector abs. value= 0.320E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920266275E+04 -0.55692E-03 -0.74230E-02 1716 0.329E-01 0.157E-01
DAV: 2 -0.242920049588E+04 0.21669E-02 -0.24485E-03 2211 0.897E-02 0.213E-01
DAV: 3 -0.242920259920E+04 -0.21033E-02 -0.66670E-04 2301 0.731E-02 0.134E-01
DAV: 4 -0.242920352743E+04 -0.92823E-03 -0.36877E-03 2427 0.633E-02 0.136E-01
DAV: 5 -0.242920407448E+04 -0.54706E-03 -0.16469E-03 2121 0.605E-02 0.973E-02
DAV: 6 -0.242920463042E+04 -0.55594E-03 -0.48219E-04 2166 0.524E-02 0.943E-02
DAV: 7 -0.242920513438E+04 -0.50396E-03 -0.30411E-04 2148 0.518E-02 0.977E-02
DAV: 8 -0.242920625841E+04 -0.11240E-02 -0.46459E-04 2760 0.101E-01 0.113E-01
DAV: 9 -0.242920672262E+04 -0.46422E-03 -0.15711E-03 2013 0.412E-02 0.148E-01
DAV: 10 -0.242920533954E+04 0.13831E-02 -0.55411E-04 2364 0.993E-02 0.152E-01
DAV: 11 -0.242920220617E+04 0.31334E-02 -0.35512E-03 2463 0.210E-01 0.219E-01
DAV: 12 -0.242920215384E+04 0.52334E-04 -0.51795E-03 1950 0.644E-02 0.188E-01
DAV: 13 -0.242920125452E+04 0.89932E-03 -0.97094E-05 2166 0.343E-02 0.237E-01
DAV: 14 -0.242920319494E+04 -0.19404E-02 -0.44607E-04 2337 0.913E-02 0.108E-01
DAV: 15 -0.242920427975E+04 -0.10848E-02 -0.94775E-04 2301 0.890E-02 0.664E-02
DAV: 16 -0.242920508469E+04 -0.80493E-03 -0.11227E-03 2328 0.837E-02 0.654E-02
DAV: 17 -0.242920525663E+04 -0.17194E-03 -0.92648E-04 1950 0.302E-02 0.790E-02
DAV: 18 -0.242920530324E+04 -0.46616E-04 -0.93085E-06 1518 0.529E-03 0.773E-02
DAV: 19 -0.242920591800E+04 -0.61476E-03 -0.10498E-04 2328 0.540E-02 0.794E-02
DAV: 20 -0.242920697019E+04 -0.10522E-02 -0.53334E-04 2409 0.776E-02 0.991E-02
DAV: 21 -0.242920731810E+04 -0.34791E-03 -0.77906E-04 1986 0.294E-02 0.115E-01
DAV: 22 -0.242920731484E+04 0.32591E-05 -0.59382E-05 1896 0.738E-03
118 F= -.24292073E+04 E0= -.24292165E+04 d E =-.520375E-02
trial-energy change: -0.005204 1 .order -0.000468 -0.000839 -0.000098
step: 0.1617(harm= 0.1824) dis= 0.00085 next Energy= -2429.207315 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920698974E+04 0.32836E-03 -0.79604E-06 1563 0.190E-02 0.113E-01
DAV: 2 -0.242920598921E+04 0.10005E-02 -0.19522E-03 2562 0.759E-02 0.824E-02
DAV: 3 -0.242920557436E+04 0.41485E-03 -0.21631E-03 2049 0.507E-02 0.723E-02
DAV: 4 -0.242920489332E+04 0.68104E-03 -0.36968E-04 2328 0.628E-02 0.499E-02
DAV: 5 -0.242920207763E+04 0.28157E-02 -0.14893E-03 2688 0.180E-01 0.143E-01
DAV: 6 -0.242920709804E+04 -0.50204E-02 -0.35936E-03 2796 0.375E-01 0.960E-02
DAV: 7 -0.242920672374E+04 0.37430E-03 -0.22782E-03 2013 0.647E-02 0.963E-02
DAV: 8 -0.242920670483E+04 0.18910E-04 -0.41421E-04 1968 0.211E-02 0.890E-02
DAV: 9 -0.242920672708E+04 -0.22248E-04 -0.53156E-04 1995 0.284E-02 0.105E-01
DAV: 10 -0.242920910658E+04 -0.23795E-02 -0.22571E-03 3021 0.156E-01 0.143E-01
DAV: 11 -0.242920810703E+04 0.99955E-03 -0.11676E-03 2058 0.575E-02 0.138E-01
DAV: 12 -0.242920814704E+04 -0.40009E-04 -0.20570E-04 1986 0.138E-02 0.133E-01
DAV: 13 -0.242920868996E+04 -0.54292E-03 -0.13137E-05 1671 0.255E-02 0.142E-01
DAV: 14 -0.242920677235E+04 0.19176E-02 -0.29497E-04 2463 0.971E-02 0.115E-01
DAV: 15 -0.242920362952E+04 0.31428E-02 -0.37916E-03 2535 0.233E-01 0.133E-01
DAV: 16 -0.242920337165E+04 0.25787E-03 -0.60167E-03 1986 0.805E-02 0.122E-01
DAV: 17 -0.242920311944E+04 0.25221E-03 -0.62661E-04 2094 0.316E-02 0.130E-01
DAV: 18 -0.242920277153E+04 0.34791E-03 -0.42771E-05 1923 0.196E-02 0.147E-01
DAV: 19 -0.242920434112E+04 -0.15696E-02 -0.48474E-04 2652 0.122E-01 0.771E-02
DAV: 20 -0.242920714455E+04 -0.28034E-02 -0.43286E-03 2535 0.254E-01 0.108E-01
DAV: 21 -0.242920819486E+04 -0.10503E-02 -0.67294E-03 1941 0.687E-02 0.141E-01
DAV: 22 -0.242920935873E+04 -0.11639E-02 -0.29933E-04 2724 0.540E-02 0.167E-01
DAV: 23 -0.242920995162E+04 -0.59289E-03 -0.28280E-04 2031 0.281E-02 0.181E-01
DAV: 24 -0.242921045369E+04 -0.50207E-03 -0.11929E-04 2121 0.227E-02 0.193E-01
DAV: 25 -0.242921048898E+04 -0.35293E-04 -0.61789E-05 1887 0.802E-03 0.197E-01
DAV: 26 -0.242921087679E+04 -0.38781E-03 -0.76276E-06 1527 0.139E-02 0.203E-01
DAV: 27 -0.242921017257E+04 0.70421E-03 -0.14222E-05 1572 0.247E-02 0.193E-01
DAV: 28 -0.242920864578E+04 0.15268E-02 -0.30693E-04 2346 0.615E-02 0.169E-01
DAV: 29 -0.242920745806E+04 0.11877E-02 -0.63919E-04 2301 0.620E-02 0.144E-01
DAV: 30 -0.242920727572E+04 0.18233E-03 -0.56173E-04 2013 0.261E-02 0.126E-01
DAV: 31 -0.242920709836E+04 0.17736E-03 -0.10456E-05 1608 0.118E-02 0.124E-01
DAV: 32 -0.242920668672E+04 0.41165E-03 -0.51567E-05 2040 0.262E-02 0.120E-01
DAV: 33 -0.242920585138E+04 0.83534E-03 -0.24662E-04 2391 0.598E-02 0.114E-01
DAV: 34 -0.242920557257E+04 0.27881E-03 -0.47621E-04 2040 0.322E-02 0.106E-01
DAV: 35 -0.242920559698E+04 -0.24417E-04 -0.13154E-04 1887 0.113E-02 0.103E-01
DAV: 36 -0.242920556115E+04 0.35830E-04 -0.13687E-06 1158 0.355E-03 0.104E-01
DAV: 37 -0.242920555823E+04 0.29212E-05 -0.13483E-06 987 0.107E-03
119 F= -.24292056E+04 E0= -.24292161E+04 d E =-.344714E-02
curvature: -0.03 expect dE=-0.113E-03 dE for cont linesearch -0.142E-05
ZBRENT: increasing intervall
opt : 0.1627 next Energy= -2429.205560 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920551020E+04 0.50954E-04 -0.31242E-06 1383 0.516E-03 0.104E-01
DAV: 2 -0.242920490502E+04 0.60518E-03 -0.10760E-03 2697 0.605E-02 0.709E-02
DAV: 3 -0.242920456206E+04 0.34296E-03 -0.13428E-03 2148 0.474E-02 0.703E-02
DAV: 4 -0.242920410579E+04 0.45627E-03 -0.46592E-04 2436 0.444E-02 0.599E-02
DAV: 5 -0.242920527823E+04 -0.11724E-02 -0.71427E-04 2481 0.111E-01 0.722E-02
DAV: 6 -0.242920588573E+04 -0.60750E-03 -0.13624E-03 2094 0.578E-02 0.841E-02
DAV: 7 -0.242920448039E+04 0.14053E-02 -0.84277E-04 2292 0.124E-01 0.766E-02
DAV: 8 -0.242920021502E+04 0.42654E-02 -0.35802E-03 2490 0.215E-01 0.257E-01
DAV: 9 -0.242920342654E+04 -0.32115E-02 -0.21046E-03 2148 0.132E-01 0.919E-02
DAV: 10 -0.242920371436E+04 -0.28782E-03 -0.50609E-04 2139 0.191E-02 0.881E-02
DAV: 11 -0.242920428261E+04 -0.56826E-03 -0.72724E-05 2463 0.494E-02 0.709E-02
DAV: 12 -0.242920495319E+04 -0.67057E-03 -0.50917E-04 2346 0.708E-02 0.784E-02
DAV: 13 -0.242920586636E+04 -0.91318E-03 -0.82514E-04 2301 0.842E-02 0.116E-01
DAV: 14 -0.242920563997E+04 0.22639E-03 -0.10413E-03 1959 0.371E-02 0.906E-02
DAV: 15 -0.242920522204E+04 0.41793E-03 -0.15383E-04 2193 0.343E-02 0.789E-02
DAV: 16 -0.242920538327E+04 -0.16123E-03 -0.22975E-04 2067 0.251E-02 0.843E-02
DAV: 17 -0.242920598119E+04 -0.59792E-03 -0.93778E-05 2238 0.537E-02 0.882E-02
DAV: 18 -0.242920629419E+04 -0.31299E-03 -0.38400E-04 2031 0.274E-02 0.102E-01
DAV: 19 -0.242920632691E+04 -0.32723E-04 -0.10470E-04 1905 0.105E-02 0.108E-01
DAV: 20 -0.242920631798E+04 0.89326E-05 -0.14441E-06 1014 0.143E-03
120 F= -.24292063E+04 E0= -.24292161E+04 d E =-.420689E-02
curvature: -0.04 expect dE=-0.200E-03 dE for cont linesearch -0.104E-05
trial: gam= 0.92913 g(F)= 0.486E-02 g(S)= 0.000E+00 ort = 0.899E-03 (trialstep = 0.151E+00)
search vector abs. value= 0.341E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920682735E+04 -0.50044E-03 -0.71505E-02 1704 0.324E-01 0.128E-01
DAV: 2 -0.242920610212E+04 0.72523E-03 -0.26246E-03 2319 0.883E-02 0.820E-02
DAV: 3 -0.242920568101E+04 0.42111E-03 -0.22390E-03 2049 0.629E-02 0.778E-02
DAV: 4 -0.242920527840E+04 0.40261E-03 -0.66392E-04 2184 0.425E-02 0.549E-02
DAV: 5 -0.242920484148E+04 0.43692E-03 -0.20700E-04 2121 0.394E-02 0.567E-02
DAV: 6 -0.242920563776E+04 -0.79629E-03 -0.28638E-04 2364 0.713E-02 0.582E-02
DAV: 7 -0.242920639493E+04 -0.75716E-03 -0.10726E-03 2391 0.780E-02 0.641E-02
DAV: 8 -0.242920572113E+04 0.67380E-03 -0.41970E-04 2274 0.657E-02 0.597E-02
DAV: 9 -0.242919816878E+04 0.75523E-02 -0.64656E-03 2949 0.330E-01 0.337E-01
DAV: 10 -0.242920563748E+04 -0.74687E-02 -0.11300E-02 3030 0.374E-01 0.636E-02
DAV: 11 -0.242920856107E+04 -0.29236E-02 -0.89878E-03 2490 0.165E-01 0.147E-01
DAV: 12 -0.242921112525E+04 -0.25642E-02 -0.37525E-03 2085 0.117E-01 0.217E-01
DAV: 13 -0.242921223635E+04 -0.11111E-02 -0.21799E-03 2049 0.574E-02 0.266E-01
DAV: 14 -0.242921068653E+04 0.15498E-02 -0.20893E-04 2499 0.551E-02 0.254E-01
DAV: 15 -0.242920986416E+04 0.82237E-03 -0.37261E-04 2193 0.367E-02 0.239E-01
DAV: 16 -0.242921074629E+04 -0.88213E-03 -0.15663E-04 2202 0.341E-02 0.242E-01
DAV: 17 -0.242920926950E+04 0.14768E-02 -0.72287E-05 2067 0.605E-02 0.224E-01
DAV: 18 -0.242920669806E+04 0.25714E-02 -0.14860E-03 2544 0.138E-01 0.190E-01
DAV: 19 -0.242920666685E+04 0.31215E-04 -0.22390E-03 1959 0.421E-02 0.147E-01
DAV: 20 -0.242920543716E+04 0.12297E-02 -0.48336E-04 2895 0.100E-01 0.134E-01
DAV: 21 -0.242920484946E+04 0.58770E-03 -0.10278E-03 2085 0.600E-02 0.138E-01
DAV: 22 -0.242920411751E+04 0.73195E-03 -0.51472E-04 2382 0.622E-02 0.156E-01
DAV: 23 -0.242920341663E+04 0.70087E-03 -0.68448E-04 2049 0.519E-02 0.168E-01
DAV: 24 -0.242920350570E+04 -0.89065E-04 -0.24801E-04 1923 0.153E-02 0.156E-01
DAV: 25 -0.242920372059E+04 -0.21489E-03 -0.10260E-05 1554 0.126E-02 0.147E-01
DAV: 26 -0.242920402831E+04 -0.30772E-03 -0.51732E-05 1887 0.200E-02 0.137E-01
DAV: 27 -0.242920420490E+04 -0.17659E-03 -0.87804E-05 1977 0.144E-02 0.138E-01
DAV: 28 -0.242920383217E+04 0.37272E-03 -0.33001E-05 2031 0.234E-02 0.158E-01
DAV: 29 -0.242920345914E+04 0.37303E-03 -0.88774E-05 2166 0.211E-02 0.175E-01
DAV: 30 -0.242920297750E+04 0.48165E-03 -0.44491E-05 1905 0.236E-02 0.208E-01
DAV: 31 -0.242920294539E+04 0.32105E-04 -0.86261E-05 1869 0.869E-03 0.200E-01
DAV: 32 -0.242920328953E+04 -0.34414E-03 -0.48315E-06 1554 0.162E-02 0.186E-01
DAV: 33 -0.242920341662E+04 -0.12708E-03 -0.13034E-04 1833 0.119E-02 0.205E-01
DAV: 34 -0.242920341486E+04 0.17529E-05 -0.47878E-06 969 0.286E-03
121 F= -.24292034E+04 E0= -.24292218E+04 d E =0.290312E-02
trial-energy change: 0.002903 1 .order -0.000580 -0.000861 -0.000299
step: 0.2319(harm= 0.2319) dis= 0.00122 next Energy= -2429.206978 (dE=-0.660E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920353086E+04 -0.11424E-03 -0.20310E-02 1704 0.172E-01 0.206E-01
DAV: 2 -0.242920002246E+04 0.35084E-02 -0.51209E-03 2787 0.125E-01 0.275E-01
DAV: 3 -0.242920271459E+04 -0.26921E-02 -0.19190E-03 2175 0.699E-02 0.209E-01
DAV: 4 -0.242920470275E+04 -0.19882E-02 -0.10361E-02 2787 0.131E-01 0.142E-01
DAV: 5 -0.242920556949E+04 -0.86674E-03 -0.25397E-03 2049 0.773E-02 0.141E-01
DAV: 6 -0.242920584931E+04 -0.27983E-03 -0.66746E-04 2031 0.326E-02 0.157E-01
DAV: 7 -0.242920559895E+04 0.25036E-03 -0.62459E-05 2103 0.240E-02 0.174E-01
DAV: 8 -0.242920657707E+04 -0.97811E-03 -0.23661E-04 2337 0.892E-02 0.142E-01
DAV: 9 -0.242920729148E+04 -0.71441E-03 -0.86371E-04 2193 0.563E-02 0.151E-01
DAV: 10 -0.242920630848E+04 0.98300E-03 -0.43484E-04 2265 0.758E-02 0.160E-01
DAV: 11 -0.242920557900E+04 0.72948E-03 -0.62211E-04 2400 0.606E-02 0.150E-01
DAV: 12 -0.242920443606E+04 0.11429E-02 -0.83944E-04 2382 0.894E-02 0.157E-01
DAV: 13 -0.242920342456E+04 0.10115E-02 -0.13026E-03 2292 0.717E-02 0.180E-01
DAV: 14 -0.242920337857E+04 0.45990E-04 -0.57783E-04 1932 0.240E-02 0.172E-01
DAV: 15 -0.242920144398E+04 0.19346E-02 -0.20900E-04 2508 0.678E-02 0.269E-01
DAV: 16 -0.242920352936E+04 -0.20854E-02 -0.29389E-04 2409 0.823E-02 0.148E-01
DAV: 17 -0.242920646315E+04 -0.29338E-02 -0.25537E-03 2778 0.268E-01 0.797E-02
DAV: 18 -0.242920814278E+04 -0.16796E-02 -0.67987E-03 2022 0.100E-01 0.132E-01
DAV: 19 -0.242920700312E+04 0.11397E-02 -0.93692E-04 2076 0.807E-02 0.121E-01
DAV: 20 -0.242920586796E+04 0.11352E-02 -0.12130E-03 2418 0.940E-02 0.984E-02
DAV: 21 -0.242920546651E+04 0.40145E-03 -0.16019E-03 2094 0.592E-02 0.790E-02
DAV: 22 -0.242920556276E+04 -0.96251E-04 -0.30519E-04 1977 0.177E-02 0.843E-02
DAV: 23 -0.242920543471E+04 0.12805E-03 -0.52104E-06 1527 0.149E-02 0.890E-02
DAV: 24 -0.242920560160E+04 -0.16689E-03 -0.21872E-04 1995 0.154E-02 0.115E-01
DAV: 25 -0.242920583446E+04 -0.23286E-03 -0.14853E-05 1653 0.191E-02 0.123E-01
DAV: 26 -0.242920597574E+04 -0.14128E-03 -0.47138E-05 1959 0.120E-02 0.129E-01
DAV: 27 -0.242920564511E+04 0.33063E-03 -0.50463E-05 2067 0.253E-02 0.114E-01
DAV: 28 -0.242920592297E+04 -0.27786E-03 -0.75412E-07 1563 0.224E-02 0.119E-01
DAV: 29 -0.242920587624E+04 0.46729E-04 -0.25607E-06 1230 0.433E-03 0.117E-01
DAV: 30 -0.242920587518E+04 0.10594E-05 -0.16787E-06 924 0.114E-03
122 F= -.24292059E+04 E0= -.24292178E+04 d E =0.442794E-03
curvature: -0.69 expect dE=-0.121E-02 dE for cont linesearch -0.609E-04
ZBRENT: increasing intervall
opt : 0.3931 next Energy= -2429.206114 (dE= 0.204E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920578279E+04 0.93457E-04 -0.81277E-02 1704 0.345E-01 0.138E-01
DAV: 2 -0.242920528788E+04 0.49490E-03 -0.22805E-03 2049 0.649E-02 0.786E-02
DAV: 3 -0.242920454200E+04 0.74588E-03 -0.54429E-04 2256 0.563E-02 0.841E-02
DAV: 4 -0.242920491716E+04 -0.37515E-03 -0.38219E-04 2031 0.288E-02 0.848E-02
DAV: 5 -0.242920519747E+04 -0.28031E-03 -0.18721E-04 2229 0.303E-02 0.711E-02
DAV: 6 -0.242920658461E+04 -0.13871E-02 -0.17589E-03 2850 0.127E-01 0.999E-02
DAV: 7 -0.242920805756E+04 -0.14730E-02 -0.33299E-03 2067 0.102E-01 0.165E-01
DAV: 8 -0.242920676907E+04 0.12885E-02 -0.13791E-03 2112 0.913E-02 0.178E-01
DAV: 9 -0.242920593703E+04 0.83204E-03 -0.13594E-03 2310 0.670E-02 0.142E-01
DAV: 10 -0.242920568571E+04 0.25132E-03 -0.67665E-04 2049 0.380E-02 0.120E-01
DAV: 11 -0.242920355474E+04 0.21310E-02 -0.69767E-04 2958 0.134E-01 0.175E-01
DAV: 12 -0.242920516571E+04 -0.16110E-02 -0.43834E-04 2508 0.943E-02 0.972E-02
DAV: 13 -0.242920645195E+04 -0.12862E-02 -0.97516E-04 2913 0.109E-01 0.939E-02
DAV: 14 -0.242920729992E+04 -0.84798E-03 -0.12492E-03 2112 0.653E-02 0.114E-01
DAV: 15 -0.242920759729E+04 -0.29736E-03 -0.58136E-04 2049 0.290E-02 0.133E-01
DAV: 16 -0.242920752733E+04 0.69962E-04 -0.28169E-05 1590 0.709E-03 0.133E-01
DAV: 17 -0.242920753805E+04 -0.10722E-04 -0.30800E-06 1023 0.194E-03 0.134E-01
DAV: 18 -0.242920754721E+04 -0.91625E-05 -0.13166E-05 1257 0.419E-03
123 F= -.24292075E+04 E0= -.24292173E+04 d E =-.122923E-02
curvature: -2.72 expect dE=-0.132E-01 dE for cont linesearch -0.184E-04
trial: gam= 0.81248 g(F)= 0.485E-02 g(S)= 0.000E+00 ort =-0.481E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920912408E+04 -0.15860E-02 -0.90652E-02 1860 0.371E-01 0.155E-01
DAV: 2 -0.242920787856E+04 0.12455E-02 -0.39415E-03 2220 0.101E-01 0.103E-01
DAV: 3 -0.242920709601E+04 0.78255E-03 -0.28203E-03 2229 0.719E-02 0.909E-02
DAV: 4 -0.242920628346E+04 0.81255E-03 -0.13267E-03 2346 0.726E-02 0.667E-02
DAV: 5 -0.242920527120E+04 0.10123E-02 -0.45653E-04 2193 0.743E-02 0.759E-02
DAV: 6 -0.242920753466E+04 -0.22635E-02 -0.12442E-03 2463 0.167E-01 0.775E-02
DAV: 7 -0.242920768393E+04 -0.14927E-03 -0.13190E-03 1950 0.250E-02 0.753E-02
DAV: 8 -0.242920860341E+04 -0.91948E-03 -0.11448E-04 2373 0.545E-02 0.885E-02
DAV: 9 -0.242918820265E+04 0.20401E-01 -0.82893E-03 2670 0.564E-01 0.577E-01
DAV: 10 -0.242919563569E+04 -0.74330E-02 -0.13249E-02 1950 0.113E-01 0.415E-01
DAV: 11 -0.242920362282E+04 -0.79871E-02 -0.63745E-03 2751 0.210E-01 0.115E-01
DAV: 12 -0.242920838998E+04 -0.47672E-02 -0.64963E-03 2427 0.321E-01 0.154E-01
DAV: 13 -0.242921023724E+04 -0.18473E-02 -0.10593E-02 1959 0.895E-02 0.139E-01
DAV: 14 -0.242920969192E+04 0.54533E-03 -0.34585E-04 2076 0.331E-02 0.129E-01
DAV: 15 -0.242920942954E+04 0.26238E-03 -0.98297E-05 1932 0.181E-02 0.127E-01
DAV: 16 -0.242921012187E+04 -0.69233E-03 -0.78274E-05 2184 0.318E-02 0.139E-01
DAV: 17 -0.242921028113E+04 -0.15926E-03 -0.27351E-04 2040 0.231E-02 0.154E-01
DAV: 18 -0.242921054941E+04 -0.26828E-03 -0.87035E-05 2013 0.146E-02 0.162E-01
DAV: 19 -0.242921036609E+04 0.18332E-03 -0.20163E-05 1590 0.849E-03 0.159E-01
DAV: 20 -0.242921070664E+04 -0.34055E-03 -0.21933E-06 1446 0.139E-02 0.163E-01
DAV: 21 -0.242921039608E+04 0.31056E-03 -0.10268E-06 1464 0.123E-02 0.159E-01
DAV: 22 -0.242921019169E+04 0.20439E-03 -0.12128E-05 1518 0.920E-03 0.155E-01
DAV: 23 -0.242920817560E+04 0.20161E-02 -0.76404E-04 2787 0.104E-01 0.120E-01
DAV: 24 -0.242920733728E+04 0.83832E-03 -0.15687E-03 2049 0.680E-02 0.989E-02
DAV: 25 -0.242920752560E+04 -0.18832E-03 -0.66110E-04 1923 0.254E-02 0.100E-01
DAV: 26 -0.242920761737E+04 -0.91776E-04 -0.89056E-06 1491 0.718E-03 0.101E-01
DAV: 27 -0.242920748367E+04 0.13370E-03 -0.95462E-06 1473 0.130E-02 0.995E-02
DAV: 28 -0.242920717393E+04 0.30974E-03 -0.96363E-05 2202 0.296E-02 0.972E-02
DAV: 29 -0.242920718984E+04 -0.15903E-04 -0.12684E-04 1950 0.121E-02 0.990E-02
DAV: 30 -0.242920715588E+04 0.33961E-04 -0.92162E-06 1428 0.776E-03 0.994E-02
DAV: 31 -0.242920716798E+04 -0.12107E-04 -0.92142E-06 1158 0.385E-03 0.100E-01
DAV: 32 -0.242920708389E+04 0.84088E-04 -0.36540E-07 1464 0.111E-02 0.101E-01
DAV: 33 -0.242920710227E+04 -0.18375E-04 -0.40862E-05 1986 0.145E-02 0.104E-01
DAV: 34 -0.242920714527E+04 -0.43001E-04 -0.28294E-05 1725 0.577E-03 0.107E-01
DAV: 35 -0.242920716606E+04 -0.20792E-04 -0.22300E-06 1023 0.229E-03 0.107E-01
DAV: 36 -0.242920712911E+04 0.36956E-04 -0.10097E-06 1347 0.619E-03 0.107E-01
DAV: 37 -0.242920733533E+04 -0.20623E-03 -0.35163E-05 1977 0.193E-02 0.115E-01
DAV: 38 -0.242920743910E+04 -0.10377E-03 -0.43348E-05 1905 0.913E-03 0.120E-01
DAV: 39 -0.242920738630E+04 0.52796E-04 -0.88563E-06 1230 0.423E-03 0.118E-01
DAV: 40 -0.242920739740E+04 -0.11098E-04 -0.86039E-07 951 0.130E-03 0.119E-01
DAV: 41 -0.242920742282E+04 -0.25425E-04 -0.22415E-08 942 0.166E-03 0.119E-01
DAV: 42 -0.242920742632E+04 -0.35002E-05 -0.36794E-07 924 0.608E-04
124 F= -.24292074E+04 E0= -.24292187E+04 d E =0.120885E-03
trial-energy change: 0.000121 1 .order -0.000580 -0.000889 -0.000270
step: 0.2866(harm= 0.2866) dis= 0.00149 next Energy= -2429.208186 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920746650E+04 -0.43680E-04 -0.17291E-02 1704 0.159E-01 0.125E-01
DAV: 2 -0.242920648252E+04 0.98398E-03 -0.11682E-03 2346 0.658E-02 0.878E-02
DAV: 3 -0.242920563747E+04 0.84505E-03 -0.11519E-03 2256 0.608E-02 0.975E-02
DAV: 4 -0.242920503236E+04 0.60511E-03 -0.78209E-04 2094 0.453E-02 0.962E-02
DAV: 5 -0.242920640420E+04 -0.13718E-02 -0.54815E-04 2355 0.824E-02 0.919E-02
DAV: 6 -0.242920798084E+04 -0.15766E-02 -0.23139E-03 2472 0.123E-01 0.109E-01
DAV: 7 -0.242920917553E+04 -0.11947E-02 -0.26819E-03 2058 0.764E-02 0.139E-01
DAV: 8 -0.242920866587E+04 0.50967E-03 -0.77620E-04 2058 0.381E-02 0.142E-01
DAV: 9 -0.242920796018E+04 0.70568E-03 -0.16307E-04 2238 0.446E-02 0.134E-01
DAV: 10 -0.242920081826E+04 0.71419E-02 -0.40213E-03 2832 0.325E-01 0.319E-01
DAV: 11 -0.242920366609E+04 -0.28478E-02 -0.52250E-03 2004 0.885E-02 0.182E-01
DAV: 12 -0.242920450748E+04 -0.84139E-03 -0.33452E-04 2328 0.440E-02 0.148E-01
DAV: 13 -0.242920543674E+04 -0.92926E-03 -0.33242E-04 2742 0.600E-02 0.119E-01
DAV: 14 -0.242920690241E+04 -0.14657E-02 -0.57454E-04 2805 0.117E-01 0.918E-02
DAV: 15 -0.242920914487E+04 -0.22425E-02 -0.32004E-03 2454 0.148E-01 0.152E-01
DAV: 16 -0.242920948019E+04 -0.33532E-03 -0.31682E-03 1905 0.540E-02 0.200E-01
DAV: 17 -0.242920932464E+04 0.15555E-03 -0.30106E-05 1797 0.992E-03 0.196E-01
DAV: 18 -0.242920928788E+04 0.36758E-04 -0.22463E-05 1401 0.517E-03 0.188E-01
DAV: 19 -0.242921053105E+04 -0.12432E-02 -0.12748E-04 2328 0.597E-02 0.196E-01
DAV: 20 -0.242921123610E+04 -0.70505E-03 -0.41826E-04 2040 0.322E-02 0.195E-01
DAV: 21 -0.242921191276E+04 -0.67666E-03 -0.13880E-04 2130 0.295E-02 0.201E-01
DAV: 22 -0.242921144205E+04 0.47072E-03 -0.10758E-04 2013 0.196E-02 0.201E-01
DAV: 23 -0.242921069136E+04 0.75068E-03 -0.75292E-05 2085 0.299E-02 0.191E-01
DAV: 24 -0.242921105023E+04 -0.35887E-03 -0.30769E-05 1833 0.143E-02 0.192E-01
DAV: 25 -0.242921013160E+04 0.91863E-03 -0.54557E-05 2229 0.382E-02 0.180E-01
DAV: 26 -0.242921229370E+04 -0.21621E-02 -0.21971E-04 2553 0.834E-02 0.209E-01
DAV: 27 -0.242921292726E+04 -0.63356E-03 -0.50059E-04 1986 0.258E-02 0.231E-01
DAV: 28 -0.242921478942E+04 -0.18622E-02 -0.26798E-04 2634 0.623E-02 0.264E-01
DAV: 29 -0.242921522239E+04 -0.43297E-03 -0.59724E-04 1968 0.241E-02 0.289E-01
DAV: 30 -0.242921427940E+04 0.94299E-03 -0.61329E-05 2085 0.278E-02 0.283E-01
DAV: 31 -0.242921360156E+04 0.67784E-03 -0.12829E-04 2139 0.235E-02 0.270E-01
DAV: 32 -0.242921004693E+04 0.35546E-02 -0.86173E-04 2859 0.128E-01 0.219E-01
DAV: 33 -0.242920891628E+04 0.11307E-02 -0.21738E-03 2031 0.721E-02 0.180E-01
DAV: 34 -0.242920791089E+04 0.10054E-02 -0.80400E-04 2391 0.688E-02 0.148E-01
DAV: 35 -0.242920781545E+04 0.95441E-04 -0.60311E-04 1968 0.275E-02 0.132E-01
DAV: 36 -0.242920752695E+04 0.28850E-03 -0.22828E-05 1806 0.185E-02 0.129E-01
DAV: 37 -0.242920708050E+04 0.44645E-03 -0.97574E-05 2238 0.307E-02 0.125E-01
DAV: 38 -0.242920728669E+04 -0.20620E-03 -0.80171E-05 1995 0.146E-02 0.118E-01
DAV: 39 -0.242920728266E+04 0.40320E-05 -0.77037E-06 1185 0.271E-03
125 F= -.24292073E+04 E0= -.24292182E+04 d E =0.264550E-03
curvature: -0.86 expect dE=-0.276E-02 dE for cont linesearch -0.155E-04
ZBRENT: increasing intervall
opt : 0.4607 next Energy= -2429.207289 (dE= 0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920676201E+04 0.52468E-03 -0.69053E-02 1716 0.319E-01 0.146E-01
DAV: 2 -0.242920563518E+04 0.11268E-02 -0.39388E-03 2382 0.101E-01 0.112E-01
DAV: 3 -0.242920489836E+04 0.73682E-03 -0.27275E-03 2040 0.653E-02 0.110E-01
DAV: 4 -0.242920426298E+04 0.63538E-03 -0.38364E-04 2103 0.363E-02 0.118E-01
DAV: 5 -0.242920641219E+04 -0.21492E-02 -0.79108E-04 2607 0.121E-01 0.977E-02
DAV: 6 -0.242920901572E+04 -0.26035E-02 -0.45321E-03 2445 0.168E-01 0.144E-01
DAV: 7 -0.242920865032E+04 0.36540E-03 -0.29225E-03 1950 0.569E-02 0.150E-01
DAV: 8 -0.242920815170E+04 0.49862E-03 -0.20896E-04 2202 0.322E-02 0.134E-01
DAV: 9 -0.242920546898E+04 0.26827E-02 -0.33007E-03 3021 0.191E-01 0.154E-01
DAV: 10 -0.242920477481E+04 0.69417E-03 -0.67702E-03 2031 0.107E-01 0.225E-01
DAV: 11 -0.242920476977E+04 0.50342E-05 -0.95115E-04 1887 0.318E-02 0.251E-01
DAV: 12 -0.242920516858E+04 -0.39881E-03 -0.12440E-05 1518 0.155E-02 0.258E-01
DAV: 13 -0.242920593346E+04 -0.76488E-03 -0.23073E-04 2319 0.473E-02 0.285E-01
DAV: 14 -0.242920590656E+04 0.26903E-04 -0.30852E-04 1905 0.185E-02 0.312E-01
DAV: 15 -0.242920584792E+04 0.58634E-04 -0.27825E-05 1635 0.838E-03 0.320E-01
DAV: 16 -0.242920587028E+04 -0.22362E-04 -0.98024E-06 996 0.398E-03 0.331E-01
DAV: 17 -0.242920582761E+04 0.42671E-04 -0.46580E-06 1068 0.412E-03 0.337E-01
DAV: 18 -0.242920596410E+04 -0.13649E-03 -0.35335E-06 1365 0.912E-03 0.331E-01
DAV: 19 -0.242920590456E+04 0.59540E-04 -0.10357E-06 1140 0.438E-03 0.334E-01
DAV: 20 -0.242920588606E+04 0.18497E-04 -0.33565E-05 1680 0.798E-03 0.346E-01
DAV: 21 -0.242920568349E+04 0.20258E-03 -0.54025E-04 2517 0.424E-02 0.367E-01
DAV: 22 -0.242920560528E+04 0.78208E-04 -0.40679E-04 2022 0.266E-02 0.394E-01
DAV: 23 -0.242920562746E+04 -0.22183E-04 -0.35202E-05 1626 0.715E-03 0.396E-01
DAV: 24 -0.242920561518E+04 0.12281E-04 -0.27276E-06 951 0.214E-03 0.396E-01
DAV: 25 -0.242920558016E+04 0.35023E-04 -0.28547E-07 951 0.177E-03 0.396E-01
DAV: 26 -0.242920554736E+04 0.32797E-04 -0.24669E-06 978 0.286E-03 0.392E-01
DAV: 27 -0.242920541512E+04 0.13224E-03 -0.44456E-05 1581 0.113E-02 0.365E-01
DAV: 28 -0.242920540454E+04 0.10581E-04 -0.35176E-04 2238 0.357E-02 0.303E-01
DAV: 29 -0.242920588425E+04 -0.47971E-03 -0.15989E-04 2283 0.438E-02 0.263E-01
DAV: 30 -0.242920607164E+04 -0.18739E-03 -0.42336E-04 2031 0.250E-02 0.229E-01
DAV: 31 -0.242920650037E+04 -0.42873E-03 -0.16778E-04 2562 0.457E-02 0.191E-01
DAV: 32 -0.242920730925E+04 -0.80888E-03 -0.89783E-04 2652 0.792E-02 0.153E-01
DAV: 33 -0.242920762573E+04 -0.31648E-03 -0.90156E-04 2022 0.327E-02 0.136E-01
DAV: 34 -0.242920770496E+04 -0.79236E-04 -0.34070E-05 1680 0.737E-03 0.136E-01
DAV: 35 -0.242920797231E+04 -0.26735E-03 -0.43300E-05 1914 0.208E-02 0.131E-01
DAV: 36 -0.242920826575E+04 -0.29344E-03 -0.12861E-04 2238 0.219E-02 0.133E-01
DAV: 37 -0.242920817108E+04 0.94669E-04 -0.57790E-05 1896 0.892E-03 0.130E-01
DAV: 38 -0.242920807715E+04 0.93928E-04 -0.72860E-06 1437 0.694E-03 0.130E-01
DAV: 39 -0.242920800142E+04 0.75729E-04 -0.11993E-05 1419 0.625E-03 0.128E-01
DAV: 40 -0.242920761794E+04 0.38349E-03 -0.23915E-05 1743 0.228E-02 0.125E-01
DAV: 41 -0.242920713064E+04 0.48730E-03 -0.12772E-04 2220 0.318E-02 0.121E-01
DAV: 42 -0.242920682503E+04 0.30562E-03 -0.18625E-04 2076 0.243E-02 0.117E-01
DAV: 43 -0.242920677787E+04 0.47151E-04 -0.61041E-05 1932 0.844E-03 0.120E-01
DAV: 44 -0.242920672690E+04 0.50979E-04 -0.10852E-06 1149 0.361E-03 0.120E-01
DAV: 45 -0.242920700663E+04 -0.27973E-03 -0.45791E-06 1500 0.173E-02 0.121E-01
DAV: 46 -0.242920721900E+04 -0.21237E-03 -0.40096E-05 1860 0.132E-02 0.125E-01
DAV: 47 -0.242920771969E+04 -0.50069E-03 -0.10619E-04 2229 0.366E-02 0.119E-01
DAV: 48 -0.242920735776E+04 0.36193E-03 -0.13192E-04 2031 0.228E-02 0.115E-01
DAV: 49 -0.242920725387E+04 0.10389E-03 -0.24705E-05 1752 0.818E-03 0.113E-01
DAV: 50 -0.242920695361E+04 0.30026E-03 -0.15759E-05 1707 0.203E-02 0.113E-01
DAV: 51 -0.242920636805E+04 0.58556E-03 -0.16293E-04 2292 0.412E-02 0.114E-01
DAV: 52 -0.242920709730E+04 -0.72924E-03 -0.15433E-04 2607 0.533E-02 0.107E-01
DAV: 53 -0.242920684448E+04 0.25281E-03 -0.94788E-05 2031 0.184E-02 0.112E-01
DAV: 54 -0.242920633629E+04 0.50819E-03 -0.45828E-05 1968 0.328E-02 0.117E-01
DAV: 55 -0.242920598681E+04 0.34948E-03 -0.14515E-04 2130 0.238E-02 0.120E-01
DAV: 56 -0.242920558457E+04 0.40224E-03 -0.70675E-05 2130 0.269E-02 0.126E-01
DAV: 57 -0.242920894111E+04 -0.33565E-02 -0.15611E-03 2589 0.206E-01 0.122E-01
DAV: 58 -0.242920937677E+04 -0.43567E-03 -0.26043E-03 1950 0.359E-02 0.148E-01
DAV: 59 -0.242920972770E+04 -0.35093E-03 -0.46240E-05 2022 0.181E-02 0.153E-01
DAV: 60 -0.242920968079E+04 0.46915E-04 -0.46025E-05 1797 0.659E-03 0.155E-01
DAV: 61 -0.242920970157E+04 -0.20786E-04 -0.17874E-06 1104 0.186E-03 0.156E-01
DAV: 62 -0.242921026783E+04 -0.56625E-03 -0.55434E-05 2112 0.266E-02 0.158E-01
DAV: 63 -0.242921034337E+04 -0.75541E-04 -0.61566E-05 1896 0.728E-03 0.162E-01
DAV: 64 -0.242920969321E+04 0.65016E-03 -0.33171E-05 1887 0.294E-02 0.154E-01
DAV: 65 -0.242920871085E+04 0.98236E-03 -0.31154E-04 2337 0.525E-02 0.136E-01
DAV: 66 -0.242920889641E+04 -0.18556E-03 -0.27553E-04 1914 0.160E-02 0.135E-01
DAV: 67 -0.242920599982E+04 0.28966E-02 -0.99958E-04 2742 0.168E-01 0.135E-01
DAV: 68 -0.242920522173E+04 0.77809E-03 -0.28057E-03 2049 0.683E-02 0.132E-01
DAV: 69 -0.242920400828E+04 0.12135E-02 -0.38876E-04 2364 0.644E-02 0.164E-01
DAV: 70 -0.242920468726E+04 -0.67899E-03 -0.59673E-04 2004 0.360E-02 0.152E-01
DAV: 71 -0.242920470387E+04 -0.16607E-04 -0.82159E-05 1959 0.890E-03 0.146E-01
DAV: 72 -0.242920494656E+04 -0.24269E-03 -0.93068E-05 2040 0.139E-02 0.150E-01
DAV: 73 -0.242920480676E+04 0.13980E-03 -0.47221E-05 1968 0.861E-03 0.147E-01
DAV: 74 -0.242920542230E+04 -0.61554E-03 -0.29921E-05 2004 0.345E-02 0.133E-01
DAV: 75 -0.242920626391E+04 -0.84161E-03 -0.27226E-04 2472 0.573E-02 0.120E-01
DAV: 76 -0.242920688340E+04 -0.61949E-03 -0.52327E-04 2184 0.461E-02 0.123E-01
DAV: 77 -0.242920843578E+04 -0.15524E-02 -0.22620E-04 2688 0.102E-01 0.125E-01
DAV: 78 -0.242920922549E+04 -0.78972E-03 -0.14793E-03 2031 0.489E-02 0.143E-01
DAV: 79 -0.242920967008E+04 -0.44459E-03 -0.27089E-04 2355 0.270E-02 0.146E-01
DAV: 80 -0.242920963087E+04 0.39216E-04 -0.42221E-05 1725 0.668E-03 0.145E-01
DAV: 81 -0.242920970017E+04 -0.69305E-04 -0.10123E-06 1167 0.405E-03 0.145E-01
DAV: 82 -0.242920931961E+04 0.38056E-03 -0.51522E-06 1509 0.177E-02 0.141E-01
DAV: 83 -0.242920885582E+04 0.46379E-03 -0.66071E-05 2004 0.235E-02 0.134E-01
DAV: 84 -0.242920856444E+04 0.29138E-03 -0.82373E-05 2094 0.176E-02 0.128E-01
DAV: 85 -0.242920858740E+04 -0.22960E-04 -0.42204E-05 1770 0.633E-03 0.129E-01
DAV: 86 -0.242920856090E+04 0.26497E-04 -0.49089E-07 996 0.172E-03 0.128E-01
DAV: 87 -0.242920766734E+04 0.89356E-03 -0.11709E-04 2373 0.499E-02 0.119E-01
DAV: 88 -0.242920755956E+04 0.10779E-03 -0.21166E-04 1932 0.129E-02 0.112E-01
DAV: 89 -0.242920739752E+04 0.16203E-03 -0.35125E-06 1500 0.108E-02 0.111E-01
DAV: 90 -0.242920715804E+04 0.23948E-03 -0.22683E-05 1743 0.158E-02 0.109E-01
DAV: 91 -0.242920622406E+04 0.93398E-03 -0.13443E-04 2499 0.581E-02 0.113E-01
DAV: 92 -0.242920529885E+04 0.92520E-03 -0.46253E-04 2202 0.573E-02 0.124E-01
DAV: 93 -0.242920527851E+04 0.20345E-04 -0.49104E-04 1914 0.206E-02 0.120E-01
DAV: 94 -0.242920530563E+04 -0.27122E-04 -0.56313E-06 1347 0.307E-03 0.119E-01
DAV: 95 -0.242920529757E+04 0.80609E-05 -0.12408E-06 1023 0.122E-03
126 F= -.24292053E+04 E0= -.24292196E+04 d E =0.224964E-02
curvature: -0.34 expect dE=-0.306E-02 dE for cont linesearch -0.776E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3250 next Energy= -2429.207296 (dE= 0.251E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920558082E+04 -0.27519E-03 -0.41994E-02 1704 0.248E-01 0.124E-01
DAV: 2 -0.242920448183E+04 0.10990E-02 -0.18884E-03 2391 0.735E-02 0.124E-01
DAV: 3 -0.242920443256E+04 0.49277E-04 -0.63482E-04 1959 0.238E-02 0.122E-01
DAV: 4 -0.242920436138E+04 0.71178E-04 -0.16047E-05 1581 0.468E-03 0.121E-01
DAV: 5 -0.242920537080E+04 -0.10094E-02 -0.31164E-04 2193 0.467E-02 0.119E-01
DAV: 6 -0.242920932731E+04 -0.39565E-02 -0.27509E-03 2229 0.184E-01 0.330E-01
DAV: 7 -0.242920510140E+04 0.42259E-02 -0.16406E-03 2229 0.206E-01 0.158E-01
DAV: 8 -0.242920809150E+04 -0.29901E-02 0.39996E-04 2607 0.189E-01 0.197E-01
DAV: 9 -0.242921233664E+04 -0.42451E-02 -0.60471E-03 2499 0.231E-01 0.233E-01
DAV: 10 -0.242921109090E+04 0.12457E-02 -0.41490E-03 1959 0.830E-02 0.186E-01
DAV: 11 -0.242921379077E+04 -0.26999E-02 -0.50842E-04 2220 0.105E-01 0.222E-01
DAV: 12 -0.242920559540E+04 0.81954E-02 -0.44384E-03 2751 0.380E-01 0.149E-01
DAV: 13 -0.242919678465E+04 0.88107E-02 -0.15277E-02 2418 0.291E-01 0.412E-01
DAV: 14 -0.242919691980E+04 -0.13515E-03 -0.10276E-02 1923 0.922E-02 0.399E-01
DAV: 15 -0.242919779502E+04 -0.87522E-03 -0.15668E-04 2049 0.232E-02 0.367E-01
DAV: 16 -0.242918935811E+04 0.84369E-02 -0.36162E-03 2688 0.133E-01 0.504E-01
DAV: 17 -0.242919275035E+04 -0.33922E-02 -0.16578E-03 2103 0.565E-02 0.465E-01
DAV: 18 -0.242919235356E+04 0.39679E-03 -0.18267E-04 1914 0.137E-02 0.466E-01
DAV: 19 -0.242919178927E+04 0.56430E-03 -0.26951E-05 1374 0.917E-03 0.473E-01
DAV: 20 -0.242919087002E+04 0.91924E-03 -0.73720E-05 1626 0.158E-02 0.483E-01
DAV: 21 -0.242919027974E+04 0.59028E-03 -0.98865E-05 1986 0.119E-02 0.484E-01
DAV: 22 -0.242919070000E+04 -0.42026E-03 -0.29466E-05 1545 0.717E-03 0.480E-01
DAV: 23 -0.242919086123E+04 -0.16123E-03 -0.79914E-05 1950 0.131E-02 0.482E-01
DAV: 24 -0.242918692076E+04 0.39405E-02 -0.12358E-03 2310 0.498E-02 0.511E-01
DAV: 25 -0.242918528781E+04 0.16330E-02 -0.56889E-04 2049 0.248E-02 0.514E-01
DAV: 26 -0.242918604286E+04 -0.75506E-03 -0.15443E-04 1977 0.134E-02 0.511E-01
DAV: 27 -0.242918509741E+04 0.94545E-03 -0.18168E-04 1473 0.159E-02 0.508E-01
DAV: 28 -0.242918416470E+04 0.93272E-03 -0.99745E-04 2238 0.347E-02 0.484E-01
DAV: 29 -0.242918905983E+04 -0.48951E-02 -0.42032E-03 2310 0.704E-02 0.473E-01
DAV: 30 -0.242919002656E+04 -0.96673E-03 -0.39391E-04 2040 0.300E-02 0.466E-01
DAV: 31 -0.242919009810E+04 -0.71537E-04 -0.10424E-04 1932 0.109E-02 0.467E-01
DAV: 32 -0.242919307929E+04 -0.29812E-02 -0.96826E-04 2337 0.467E-02 0.443E-01
DAV: 33 -0.242919349587E+04 -0.41657E-03 -0.12399E-04 1941 0.113E-02 0.446E-01
DAV: 34 -0.242919481756E+04 -0.13217E-02 -0.11769E-04 1770 0.191E-02 0.433E-01
DAV: 35 -0.242919566075E+04 -0.84319E-03 -0.62351E-05 1941 0.120E-02 0.429E-01
DAV: 36 -0.242919551484E+04 0.14592E-03 -0.17230E-05 1419 0.539E-03 0.431E-01
DAV: 37 -0.242919597188E+04 -0.45705E-03 -0.15269E-05 1329 0.811E-03 0.424E-01
DAV: 38 -0.242919712378E+04 -0.11519E-02 -0.69373E-05 1815 0.175E-02 0.414E-01
DAV: 39 -0.242920064078E+04 -0.35170E-02 -0.66751E-04 2409 0.621E-02 0.381E-01
DAV: 40 -0.242920199162E+04 -0.13508E-02 -0.42468E-04 2049 0.243E-02 0.402E-01
DAV: 41 -0.242920296651E+04 -0.97489E-03 -0.70608E-05 2076 0.245E-02 0.393E-01
DAV: 42 -0.242920372816E+04 -0.76165E-03 -0.72961E-05 1977 0.173E-02 0.397E-01
DAV: 43 -0.242920384812E+04 -0.11996E-03 -0.36484E-05 1716 0.669E-03 0.395E-01
DAV: 44 -0.242920398470E+04 -0.13658E-03 -0.28855E-06 1140 0.288E-03 0.398E-01
DAV: 45 -0.242920395032E+04 0.34380E-04 -0.10771E-06 996 0.291E-03 0.400E-01
DAV: 46 -0.242920441139E+04 -0.46107E-03 -0.30906E-05 1851 0.850E-03 0.413E-01
DAV: 47 -0.242920628022E+04 -0.18688E-02 -0.34085E-04 2490 0.715E-02 0.406E-01
DAV: 48 -0.242920622302E+04 0.57199E-04 -0.62216E-04 1950 0.228E-02 0.370E-01
DAV: 49 -0.242920612827E+04 0.94756E-04 -0.15400E-04 2184 0.220E-02 0.340E-01
DAV: 50 -0.242920634551E+04 -0.21724E-03 -0.17873E-04 2283 0.396E-02 0.310E-01
DAV: 51 -0.242920661325E+04 -0.26774E-03 -0.43941E-04 2067 0.369E-02 0.283E-01
DAV: 52 -0.242920709820E+04 -0.48495E-03 -0.95846E-05 2481 0.448E-02 0.269E-01
DAV: 53 -0.242920713834E+04 -0.40141E-04 -0.27408E-04 1932 0.155E-02 0.252E-01
DAV: 54 -0.242920711274E+04 0.25595E-04 -0.70792E-06 1383 0.439E-03 0.246E-01
DAV: 55 -0.242920722706E+04 -0.11432E-03 -0.15306E-05 1698 0.165E-02 0.239E-01
DAV: 56 -0.242920764073E+04 -0.41367E-03 -0.69087E-05 2211 0.306E-02 0.245E-01
DAV: 57 -0.242920718133E+04 0.45941E-03 -0.31772E-03 2040 0.833E-02 0.105E-01
DAV: 58 -0.242920733075E+04 -0.14943E-03 -0.81297E-04 1932 0.301E-02 0.116E-01
DAV: 59 -0.242920730244E+04 0.28311E-04 -0.95803E-06 1401 0.438E-03 0.116E-01
DAV: 60 -0.242920731767E+04 -0.15227E-04 -0.20457E-06 1032 0.185E-03 0.116E-01
DAV: 61 -0.242920725483E+04 0.62837E-04 -0.15647E-06 1113 0.514E-03 0.117E-01
DAV: 62 -0.242920700963E+04 0.24521E-03 -0.92636E-05 2094 0.230E-02 0.121E-01
DAV: 63 -0.242920685695E+04 0.15267E-03 -0.53057E-05 1959 0.150E-02 0.115E-01
DAV: 64 -0.242920659838E+04 0.25858E-03 -0.36849E-05 1905 0.204E-02 0.113E-01
DAV: 65 -0.242920641220E+04 0.18617E-03 -0.99094E-05 2085 0.183E-02 0.112E-01
DAV: 66 -0.242920640686E+04 0.53431E-05 -0.37466E-05 1743 0.703E-03
127 F= -.24292064E+04 E0= -.24292188E+04 d E =0.114035E-02
curvature: -0.06 expect dE=-0.263E-03 dE for cont linesearch -0.243E-06
trial: gam= 0.67384 g(F)= 0.447E-02 g(S)= 0.000E+00 ort =-0.331E-03 (trialstep = 0.225E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920730902E+04 -0.89682E-03 -0.74373E-02 1704 0.333E-01 0.139E-01
DAV: 2 -0.242920669304E+04 0.61598E-03 -0.28556E-03 2148 0.739E-02 0.945E-02
DAV: 3 -0.242920601513E+04 0.67791E-03 -0.12096E-03 2256 0.536E-02 0.966E-02
DAV: 4 -0.242920567490E+04 0.34024E-03 -0.55098E-04 2067 0.320E-02 0.955E-02
DAV: 5 -0.242920630875E+04 -0.63385E-03 -0.12753E-04 2211 0.357E-02 0.906E-02
DAV: 6 -0.242920788352E+04 -0.15748E-02 -0.13739E-03 2598 0.123E-01 0.105E-01
DAV: 7 -0.242920989662E+04 -0.20131E-02 -0.32477E-03 2310 0.133E-01 0.149E-01
DAV: 8 -0.242920767655E+04 0.22201E-02 -0.25250E-03 2184 0.139E-01 0.116E-01
DAV: 9 -0.242920344260E+04 0.42339E-02 -0.48892E-03 2661 0.226E-01 0.209E-01
DAV: 10 -0.242920241039E+04 0.10322E-02 -0.54952E-03 1995 0.763E-02 0.238E-01
DAV: 11 -0.242920257955E+04 -0.16916E-03 -0.41644E-04 1932 0.202E-02 0.228E-01
DAV: 12 -0.242920376583E+04 -0.11863E-02 -0.73657E-05 2121 0.437E-02 0.170E-01
DAV: 13 -0.242920518511E+04 -0.14193E-02 -0.57963E-04 2400 0.695E-02 0.119E-01
DAV: 14 -0.242920560266E+04 -0.41755E-03 -0.78222E-04 2049 0.338E-02 0.117E-01
DAV: 15 -0.242920656609E+04 -0.96343E-03 -0.15455E-04 2544 0.634E-02 0.929E-02
DAV: 16 -0.242920786753E+04 -0.13014E-02 -0.72451E-04 2436 0.998E-02 0.949E-02
DAV: 17 -0.242920925754E+04 -0.13900E-02 -0.14910E-03 2274 0.966E-02 0.120E-01
DAV: 18 -0.242920943014E+04 -0.17260E-03 -0.14061E-03 1896 0.357E-02 0.142E-01
DAV: 19 -0.242920975647E+04 -0.32633E-03 -0.14550E-05 1635 0.185E-02 0.147E-01
DAV: 20 -0.242920960809E+04 0.14838E-03 -0.16293E-05 1626 0.862E-03 0.147E-01
DAV: 21 -0.242920958292E+04 0.25174E-04 -0.54421E-06 1095 0.268E-03 0.146E-01
DAV: 22 -0.242920959666E+04 -0.13738E-04 -0.68151E-07 978 0.112E-03 0.146E-01
DAV: 23 -0.242920957910E+04 0.17552E-04 -0.82663E-08 951 0.123E-03 0.146E-01
DAV: 24 -0.242920956310E+04 0.16008E-04 -0.77404E-05 1887 0.114E-02 0.134E-01
DAV: 25 -0.242920956508E+04 -0.19788E-05 -0.11700E-05 1122 0.365E-03
128 F= -.24292096E+04 E0= -.24292191E+04 d E =-.315822E-02
trial-energy change: -0.003158 1 .order -0.000649 -0.000954 -0.000344
step: 0.2295(harm= 0.3513) dis= 0.00090 next Energy= -2429.209569 (dE=-0.316E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920957816E+04 -0.15066E-04 -0.35034E-05 1401 0.721E-03 0.134E-01
DAV: 2 -0.242920834112E+04 0.12370E-02 -0.20140E-03 2931 0.797E-02 0.997E-02
DAV: 3 -0.242920771816E+04 0.62296E-03 -0.24072E-03 2220 0.560E-02 0.916E-02
DAV: 4 -0.242920625700E+04 0.14612E-02 -0.65857E-04 2499 0.100E-01 0.792E-02
DAV: 5 -0.242920662864E+04 -0.37164E-03 -0.98616E-04 1932 0.321E-02 0.743E-02
DAV: 6 -0.242920686913E+04 -0.24049E-03 -0.44994E-05 1878 0.235E-02 0.675E-02
DAV: 7 -0.242920879935E+04 -0.19302E-02 -0.52828E-03 2643 0.156E-01 0.167E-01
DAV: 8 -0.242921002154E+04 -0.12222E-02 -0.36284E-03 2031 0.777E-02 0.245E-01
DAV: 9 -0.242921101306E+04 -0.99152E-03 -0.30313E-04 2760 0.512E-02 0.268E-01
DAV: 10 -0.242921044408E+04 0.56898E-03 -0.26869E-04 2103 0.298E-02 0.272E-01
DAV: 11 -0.242921008032E+04 0.36376E-03 -0.10800E-04 2148 0.181E-02 0.256E-01
DAV: 12 -0.242920900834E+04 0.10720E-02 -0.13272E-04 2652 0.603E-02 0.235E-01
DAV: 13 -0.242920360083E+04 0.54075E-02 -0.75418E-03 3039 0.292E-01 0.206E-01
DAV: 14 -0.242920355660E+04 0.44229E-04 -0.11324E-02 1941 0.102E-01 0.211E-01
DAV: 15 -0.242920298500E+04 0.57159E-03 -0.27632E-04 2112 0.251E-02 0.237E-01
DAV: 16 -0.242920317446E+04 -0.18946E-03 -0.30594E-05 1698 0.101E-02 0.228E-01
DAV: 17 -0.242920338399E+04 -0.20953E-03 -0.65389E-06 1428 0.686E-03 0.220E-01
DAV: 18 -0.242920590898E+04 -0.25250E-02 -0.61301E-04 2436 0.104E-01 0.158E-01
DAV: 19 -0.242920780211E+04 -0.18931E-02 -0.18899E-03 2382 0.143E-01 0.154E-01
DAV: 20 -0.242920957206E+04 -0.17700E-02 -0.36795E-03 2292 0.130E-01 0.154E-01
DAV: 21 -0.242921024846E+04 -0.67640E-03 -0.29936E-03 2031 0.624E-02 0.147E-01
DAV: 22 -0.242921050207E+04 -0.25361E-03 -0.92850E-05 2049 0.160E-02 0.150E-01
DAV: 23 -0.242921062354E+04 -0.12147E-03 -0.42520E-05 1896 0.821E-03 0.154E-01
DAV: 24 -0.242921113979E+04 -0.51625E-03 -0.15741E-05 1725 0.243E-02 0.161E-01
DAV: 25 -0.242921277034E+04 -0.16306E-02 -0.41523E-04 2481 0.700E-02 0.190E-01
DAV: 26 -0.242921230518E+04 0.46517E-03 -0.32022E-04 1959 0.229E-02 0.191E-01
DAV: 27 -0.242921234693E+04 -0.41755E-04 -0.30776E-05 1644 0.546E-03 0.189E-01
DAV: 28 -0.242921245992E+04 -0.11298E-03 -0.33937E-06 1140 0.568E-03 0.192E-01
DAV: 29 -0.242920844966E+04 0.40103E-02 -0.21374E-03 3003 0.203E-01 0.127E-01
DAV: 30 -0.242920597286E+04 0.24768E-02 -0.77289E-03 2427 0.205E-01 0.151E-01
DAV: 31 -0.242920589465E+04 0.78211E-04 -0.56705E-03 1959 0.766E-02 0.195E-01
DAV: 32 -0.242920554409E+04 0.35056E-03 -0.11811E-04 2112 0.177E-02 0.197E-01
DAV: 33 -0.242920463204E+04 0.91205E-03 -0.69846E-05 2184 0.343E-02 0.210E-01
DAV: 34 -0.242920463014E+04 0.18943E-05 -0.11512E-04 1878 0.889E-03 0.212E-01
DAV: 35 -0.242920449239E+04 0.13775E-03 -0.19313E-06 1365 0.631E-03 0.217E-01
DAV: 36 -0.242920417834E+04 0.31405E-03 -0.13817E-05 1563 0.127E-02 0.225E-01
DAV: 37 -0.242920450927E+04 -0.33093E-03 -0.10386E-05 1545 0.134E-02 0.215E-01
DAV: 38 -0.242920417590E+04 0.33337E-03 -0.17136E-05 1563 0.873E-03 0.215E-01
DAV: 39 -0.242920535039E+04 -0.11745E-02 -0.54581E-04 2877 0.797E-02 0.149E-01
DAV: 40 -0.242920513745E+04 0.21294E-03 -0.57605E-04 2004 0.252E-02 0.146E-01
DAV: 41 -0.242920513926E+04 -0.18072E-05 -0.64149E-05 1959 0.103E-02
129 F= -.24292051E+04 E0= -.24292224E+04 d E =0.126760E-02
curvature: -0.05 expect dE=-0.310E-03 dE for cont linesearch -0.211E-04
ZBRENT: increasing intervall
opt : 0.2392 next Energy= -2429.205175 (dE= 0.123E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920523518E+04 -0.97725E-04 -0.14334E-04 1779 0.149E-02 0.156E-01
DAV: 2 -0.242920294910E+04 0.22861E-02 -0.18690E-03 2553 0.716E-02 0.193E-01
DAV: 3 -0.242920419364E+04 -0.12445E-02 -0.35844E-04 2094 0.391E-02 0.165E-01
DAV: 4 -0.242920547262E+04 -0.12790E-02 -0.40048E-03 2742 0.734E-02 0.126E-01
DAV: 5 -0.242920674041E+04 -0.12678E-02 -0.25566E-03 2301 0.915E-02 0.118E-01
DAV: 6 -0.242920741653E+04 -0.67612E-03 -0.12214E-03 2040 0.522E-02 0.131E-01
DAV: 7 -0.242920792676E+04 -0.51023E-03 -0.11297E-04 2283 0.373E-02 0.126E-01
DAV: 8 -0.242920793274E+04 -0.59894E-05 -0.18723E-04 1923 0.130E-02 0.133E-01
DAV: 9 -0.242920640406E+04 0.15287E-02 -0.43112E-04 2652 0.987E-02 0.145E-01
DAV: 10 -0.242920814933E+04 -0.17453E-02 -0.32383E-04 2904 0.113E-01 0.160E-01
DAV: 11 -0.242920929512E+04 -0.11458E-02 -0.12720E-03 2481 0.709E-02 0.207E-01
DAV: 12 -0.242921215001E+04 -0.28549E-02 -0.17322E-03 2517 0.138E-01 0.297E-01
DAV: 13 -0.242921212055E+04 0.29461E-04 -0.23847E-03 1905 0.442E-02 0.345E-01
DAV: 14 -0.242921163346E+04 0.48709E-03 -0.46137E-05 1923 0.185E-02 0.331E-01
DAV: 15 -0.242921174361E+04 -0.11015E-03 -0.35765E-05 1707 0.688E-03 0.327E-01
DAV: 16 -0.242921254420E+04 -0.80060E-03 -0.10748E-04 2247 0.273E-02 0.358E-01
DAV: 17 -0.242920987510E+04 0.26691E-02 -0.12078E-03 3030 0.965E-02 0.253E-01
DAV: 18 -0.242920894943E+04 0.92567E-03 -0.24373E-03 2022 0.689E-02 0.180E-01
DAV: 19 -0.242920825446E+04 0.69498E-03 -0.14371E-03 2346 0.658E-02 0.134E-01
DAV: 20 -0.242920816285E+04 0.91603E-04 -0.35009E-04 1995 0.225E-02 0.128E-01
DAV: 21 -0.242920765038E+04 0.51247E-03 -0.26216E-04 2697 0.486E-02 0.125E-01
DAV: 22 -0.242920761218E+04 0.38197E-04 -0.35610E-04 1950 0.181E-02 0.132E-01
DAV: 23 -0.242920766015E+04 -0.47968E-04 -0.85222E-06 1302 0.516E-03 0.133E-01
DAV: 24 -0.242920755348E+04 0.10667E-03 -0.23647E-06 1491 0.113E-02 0.136E-01
DAV: 25 -0.242920755593E+04 -0.24538E-05 -0.21871E-06 1068 0.394E-03
130 F= -.24292076E+04 E0= -.24292194E+04 d E =-.114907E-02
curvature: -0.08 expect dE=-0.175E-03 dE for cont linesearch -0.151E-04
ZBRENT: increasing intervall
opt : 0.2585 next Energy= -2429.207571 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920734880E+04 0.20468E-03 -0.59002E-04 2076 0.408E-02 0.140E-01
DAV: 2 -0.242920634521E+04 0.10036E-02 -0.18461E-03 2184 0.557E-02 0.961E-02
DAV: 3 -0.242920560897E+04 0.73623E-03 -0.14305E-03 2238 0.486E-02 0.107E-01
DAV: 4 -0.242920529334E+04 0.31563E-03 -0.42138E-04 2013 0.257E-02 0.111E-01
DAV: 5 -0.242920648074E+04 -0.11874E-02 -0.26894E-04 2409 0.672E-02 0.105E-01
DAV: 6 -0.242920791969E+04 -0.14389E-02 -0.18166E-03 2418 0.120E-01 0.128E-01
DAV: 7 -0.242920980017E+04 -0.18805E-02 -0.30600E-03 2328 0.126E-01 0.175E-01
DAV: 8 -0.242920868183E+04 0.11183E-02 -0.24343E-03 2067 0.806E-02 0.148E-01
DAV: 9 -0.242920731829E+04 0.13635E-02 -0.14103E-03 2787 0.998E-02 0.115E-01
DAV: 10 -0.242920343704E+04 0.38813E-02 -0.25021E-03 2688 0.212E-01 0.213E-01
DAV: 11 -0.242920305422E+04 0.38282E-03 -0.58164E-03 1968 0.733E-02 0.229E-01
DAV: 12 -0.242920290292E+04 0.15129E-03 -0.15989E-04 2076 0.131E-02 0.235E-01
DAV: 13 -0.242920291323E+04 -0.10301E-04 -0.38080E-06 1302 0.259E-03 0.234E-01
DAV: 14 -0.242920298668E+04 -0.73455E-04 -0.34963E-06 1113 0.394E-03 0.230E-01
DAV: 15 -0.242920261507E+04 0.37161E-03 -0.12891E-05 1500 0.971E-03 0.245E-01
DAV: 16 -0.242920419465E+04 -0.15796E-02 -0.22688E-04 2130 0.441E-02 0.198E-01
DAV: 17 -0.242920533300E+04 -0.11384E-02 -0.37293E-04 2121 0.379E-02 0.199E-01
DAV: 18 -0.242920542632E+04 -0.93317E-04 -0.26514E-04 1959 0.192E-02 0.180E-01
DAV: 19 -0.242920565948E+04 -0.23315E-03 -0.11664E-05 1626 0.157E-02 0.174E-01
DAV: 20 -0.242920675107E+04 -0.10916E-02 -0.31743E-04 2841 0.838E-02 0.149E-01
DAV: 21 -0.242920747950E+04 -0.72843E-03 -0.10599E-03 2247 0.643E-02 0.139E-01
DAV: 22 -0.242920796608E+04 -0.48657E-03 -0.53364E-04 2184 0.377E-02 0.131E-01
DAV: 23 -0.242920821647E+04 -0.25039E-03 -0.90733E-05 1878 0.212E-02 0.128E-01
DAV: 24 -0.242920825594E+04 -0.39477E-04 -0.56515E-05 1896 0.802E-03 0.124E-01
DAV: 25 -0.242920823056E+04 0.25382E-04 -0.50247E-07 1014 0.303E-03 0.124E-01
DAV: 26 -0.242920860505E+04 -0.37449E-03 -0.39243E-05 1995 0.196E-02 0.139E-01
DAV: 27 -0.242920938198E+04 -0.77693E-03 -0.16243E-04 2346 0.504E-02 0.151E-01
DAV: 28 -0.242920930378E+04 0.78202E-04 -0.17719E-04 1860 0.125E-02 0.143E-01
DAV: 29 -0.242920930775E+04 -0.39746E-05 -0.84263E-06 1356 0.285E-03
131 F= -.24292093E+04 E0= -.24292192E+04 d E =-.290089E-02
curvature: -0.08 expect dE=-0.138E-03 dE for cont linesearch -0.721E-05
ZBRENT: increasing intervall
opt : 0.2971 next Energy= -2429.209332 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920950460E+04 -0.20082E-03 -0.21873E-03 1860 0.580E-02 0.152E-01
DAV: 2 -0.242920835189E+04 0.11527E-02 -0.18054E-03 2229 0.605E-02 0.848E-02
DAV: 3 -0.242920759562E+04 0.75628E-03 -0.15630E-03 2283 0.600E-02 0.877E-02
DAV: 4 -0.242920695770E+04 0.63792E-03 -0.10915E-03 2265 0.543E-02 0.655E-02
DAV: 5 -0.242920607872E+04 0.87897E-03 -0.28555E-04 2337 0.648E-02 0.770E-02
DAV: 6 -0.242920925454E+04 -0.31758E-02 -0.16816E-03 2598 0.235E-01 0.888E-02
DAV: 7 -0.242920580726E+04 0.34473E-02 -0.16038E-03 2949 0.258E-01 0.113E-01
DAV: 8 -0.242920961719E+04 -0.38099E-02 -0.23105E-04 2913 0.284E-01 0.943E-02
DAV: 9 -0.242923571018E+04 -0.26093E-01 -0.46017E-02 2778 0.669E-01 0.445E-01
DAV: 10 -0.242923356629E+04 0.21439E-02 -0.37595E-02 1932 0.175E-01 0.531E-01
DAV: 11 -0.242921526898E+04 0.18297E-01 -0.98988E-03 2922 0.345E-01 0.327E-01
DAV: 12 -0.242921254683E+04 0.27222E-02 -0.15731E-02 2040 0.152E-01 0.194E-01
DAV: 13 -0.242920732512E+04 0.52217E-02 -0.56125E-03 3048 0.277E-01 0.112E-01
DAV: 14 -0.242920796232E+04 -0.63720E-03 -0.10757E-02 1968 0.933E-02 0.162E-01
DAV: 15 -0.242920548584E+04 0.24765E-02 -0.18447E-03 3048 0.178E-01 0.226E-01
DAV: 16 -0.242920639216E+04 -0.90632E-03 -0.12420E-03 2040 0.523E-02 0.230E-01
DAV: 17 -0.242920724469E+04 -0.85254E-03 -0.49118E-04 2805 0.787E-02 0.208E-01
DAV: 18 -0.242920744990E+04 -0.20521E-03 -0.96363E-04 2004 0.382E-02 0.177E-01
DAV: 19 -0.242920747279E+04 -0.22891E-04 -0.23138E-04 2076 0.200E-02 0.153E-01
DAV: 20 -0.242920700791E+04 0.46489E-03 -0.36215E-05 2076 0.324E-02 0.148E-01
DAV: 21 -0.242920694954E+04 0.58362E-04 -0.54644E-05 1905 0.114E-02 0.138E-01
DAV: 22 -0.242920689090E+04 0.58640E-04 -0.17673E-05 1410 0.551E-03 0.134E-01
DAV: 23 -0.242920692435E+04 -0.33450E-04 -0.13020E-06 1050 0.317E-03 0.134E-01
DAV: 24 -0.242920691430E+04 0.10049E-04 -0.51524E-06 960 0.229E-03 0.131E-01
DAV: 25 -0.242920688268E+04 0.31621E-04 -0.36824E-05 1635 0.740E-03 0.120E-01
DAV: 26 -0.242920692279E+04 -0.40108E-04 -0.51617E-05 1914 0.114E-02 0.111E-01
DAV: 27 -0.242920690922E+04 0.13567E-04 -0.21280E-05 1302 0.516E-03 0.104E-01
DAV: 28 -0.242920736088E+04 -0.45165E-03 -0.16979E-04 2571 0.437E-02 0.933E-02
DAV: 29 -0.242920778217E+04 -0.42129E-03 -0.51595E-04 2256 0.395E-02 0.103E-01
DAV: 30 -0.242920785356E+04 -0.71388E-04 -0.19006E-04 1950 0.144E-02 0.104E-01
DAV: 31 -0.242920803841E+04 -0.18486E-03 -0.53398E-06 1527 0.136E-02 0.104E-01
DAV: 32 -0.242920811716E+04 -0.78749E-04 -0.33202E-05 1779 0.727E-03 0.108E-01
DAV: 33 -0.242920821555E+04 -0.98384E-04 -0.42348E-06 1383 0.784E-03 0.109E-01
DAV: 34 -0.242920832256E+04 -0.10701E-03 -0.17201E-05 1581 0.885E-03 0.113E-01
DAV: 35 -0.242920818174E+04 0.14082E-03 -0.12426E-05 1554 0.995E-03 0.113E-01
DAV: 36 -0.242920819443E+04 -0.12682E-04 -0.48921E-06 1005 0.196E-03 0.111E-01
DAV: 37 -0.242920819205E+04 0.23809E-05 -0.82125E-07 915 0.815E-04
132 F= -.24292082E+04 E0= -.24292188E+04 d E =-.178519E-02
curvature: -0.29 expect dE=-0.512E-03 dE for cont linesearch -0.188E-04
ZBRENT: increasing intervall
opt : 0.3744 next Energy= -2429.208259 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920826110E+04 -0.66673E-04 -0.88113E-03 1704 0.114E-01 0.116E-01
DAV: 2 -0.242920738728E+04 0.87382E-03 -0.19385E-03 2796 0.750E-02 0.873E-02
DAV: 3 -0.242920693547E+04 0.45181E-03 -0.18487E-03 2049 0.505E-02 0.769E-02
DAV: 4 -0.242920618082E+04 0.75464E-03 -0.37574E-04 2346 0.544E-02 0.795E-02
DAV: 5 -0.242920935571E+04 -0.31749E-02 -0.23487E-03 2670 0.234E-01 0.103E-01
DAV: 6 -0.242920909129E+04 0.26442E-03 -0.20989E-03 1941 0.474E-02 0.107E-01
DAV: 7 -0.242920892838E+04 0.16291E-03 -0.15819E-04 2067 0.173E-02 0.105E-01
DAV: 8 -0.242920858785E+04 0.34053E-03 -0.47767E-05 2076 0.230E-02 0.980E-02
DAV: 9 -0.242920604973E+04 0.25381E-02 -0.13432E-03 2787 0.170E-01 0.125E-01
DAV: 10 -0.242919762608E+04 0.84236E-02 -0.68790E-03 2481 0.250E-01 0.473E-01
DAV: 11 -0.242920292937E+04 -0.53033E-02 -0.62227E-03 2013 0.120E-01 0.220E-01
DAV: 12 -0.242920335563E+04 -0.42626E-03 -0.61028E-04 2022 0.217E-02 0.227E-01
DAV: 13 -0.242920410558E+04 -0.74996E-03 -0.57637E-05 2103 0.256E-02 0.192E-01
DAV: 14 -0.242920517787E+04 -0.10723E-02 -0.29119E-04 2418 0.500E-02 0.138E-01
DAV: 15 -0.242920617295E+04 -0.99508E-03 -0.85895E-04 2373 0.668E-02 0.994E-02
DAV: 16 -0.242920703125E+04 -0.85829E-03 -0.92730E-04 2400 0.672E-02 0.960E-02
DAV: 17 -0.242920693503E+04 0.96221E-04 -0.55602E-04 1950 0.254E-02 0.113E-01
DAV: 18 -0.242920676140E+04 0.17362E-03 -0.25756E-05 1743 0.141E-02 0.120E-01
DAV: 19 -0.242920554336E+04 0.12180E-02 -0.18731E-04 2490 0.759E-02 0.169E-01
DAV: 20 -0.242920520322E+04 0.34014E-03 -0.61105E-04 2004 0.279E-02 0.171E-01
DAV: 21 -0.242920527756E+04 -0.74333E-04 -0.86124E-05 1887 0.988E-03 0.160E-01
DAV: 22 -0.242920529089E+04 -0.13337E-04 -0.18859E-06 1068 0.168E-03 0.160E-01
DAV: 23 -0.242920525835E+04 0.32539E-04 -0.37677E-06 1140 0.325E-03 0.165E-01
DAV: 24 -0.242920537082E+04 -0.11247E-03 -0.62695E-06 1338 0.727E-03 0.160E-01
DAV: 25 -0.242920524717E+04 0.12366E-03 -0.83770E-07 1473 0.872E-03 0.164E-01
DAV: 26 -0.242920529228E+04 -0.45117E-04 -0.16280E-04 2058 0.220E-02 0.137E-01
DAV: 27 -0.242920587754E+04 -0.58525E-03 -0.55470E-05 2085 0.327E-02 0.108E-01
DAV: 28 -0.242920628984E+04 -0.41231E-03 -0.13595E-04 2022 0.269E-02 0.107E-01
DAV: 29 -0.242920629285E+04 -0.30104E-05 -0.79446E-05 1887 0.105E-02
133 F= -.24292063E+04 E0= -.24292208E+04 d E =0.114005E-03
curvature: -1.04 expect dE=-0.424E-02 dE for cont linesearch -0.511E-04
ZBRENT: increasing intervall
opt : 0.5290 next Energy= -2429.206410 (dE=-0.285E-05)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920624306E+04 0.46787E-04 -0.35254E-02 1704 0.228E-01 0.122E-01
DAV: 2 -0.242920528125E+04 0.96180E-03 -0.19869E-03 2292 0.673E-02 0.120E-01
DAV: 3 -0.242920494092E+04 0.34033E-03 -0.64636E-04 2031 0.286E-02 0.123E-01
DAV: 4 -0.242920609407E+04 -0.11531E-02 -0.44123E-04 2472 0.628E-02 0.101E-01
DAV: 5 -0.242920738267E+04 -0.12886E-02 -0.19601E-03 2445 0.112E-01 0.106E-01
DAV: 6 -0.242920873939E+04 -0.13567E-02 -0.24464E-03 2346 0.111E-01 0.131E-01
DAV: 7 -0.242920715595E+04 0.15834E-02 -0.19750E-03 2193 0.122E-01 0.121E-01
DAV: 8 -0.242920507474E+04 0.20812E-02 -0.29286E-03 2571 0.138E-01 0.154E-01
DAV: 9 -0.242920685828E+04 -0.17835E-02 -0.10118E-03 2346 0.109E-01 0.908E-02
DAV: 10 -0.242920909391E+04 -0.22356E-02 -0.31622E-03 2949 0.178E-01 0.120E-01
DAV: 11 -0.242921258185E+04 -0.34879E-02 -0.51417E-03 2337 0.173E-01 0.206E-01
DAV: 12 -0.242921361201E+04 -0.10302E-02 -0.43756E-03 1968 0.664E-02 0.268E-01
DAV: 13 -0.242921228039E+04 0.13316E-02 -0.18366E-04 2292 0.482E-02 0.261E-01
DAV: 14 -0.242921069320E+04 0.15872E-02 -0.52886E-04 2229 0.695E-02 0.243E-01
DAV: 15 -0.242920880901E+04 0.18842E-02 -0.10216E-03 2382 0.105E-01 0.219E-01
DAV: 16 -0.242920571223E+04 0.30968E-02 -0.26310E-03 2445 0.204E-01 0.216E-01
DAV: 17 -0.242920615954E+04 -0.44730E-03 -0.57509E-03 1932 0.676E-02 0.142E-01
DAV: 18 -0.242920620536E+04 -0.45825E-04 -0.74743E-05 2076 0.839E-03 0.138E-01
DAV: 19 -0.242920683912E+04 -0.63376E-03 -0.59468E-05 2238 0.462E-02 0.125E-01
DAV: 20 -0.242920656510E+04 0.27402E-03 -0.69624E-05 2121 0.229E-02 0.142E-01
DAV: 21 -0.242920617700E+04 0.38809E-03 -0.72498E-05 2121 0.293E-02 0.167E-01
DAV: 22 -0.242920583445E+04 0.34256E-03 -0.11194E-04 2049 0.264E-02 0.199E-01
DAV: 23 -0.242920568974E+04 0.14470E-03 -0.10836E-04 1950 0.121E-02 0.195E-01
DAV: 24 -0.242920583965E+04 -0.14991E-03 -0.73905E-06 1455 0.843E-03 0.188E-01
DAV: 25 -0.242920582406E+04 0.15586E-04 -0.38882E-06 978 0.200E-03 0.190E-01
DAV: 26 -0.242920586160E+04 -0.37539E-04 -0.17053E-06 951 0.214E-03 0.192E-01
DAV: 27 -0.242920612622E+04 -0.26462E-03 -0.79482E-05 1905 0.135E-02 0.209E-01
DAV: 28 -0.242920606871E+04 0.57512E-04 -0.32448E-05 1878 0.862E-03 0.224E-01
DAV: 29 -0.242920640108E+04 -0.33237E-03 -0.87803E-05 1995 0.144E-02 0.244E-01
DAV: 30 -0.242920641613E+04 -0.15054E-04 -0.33897E-05 1707 0.653E-03 0.255E-01
DAV: 31 -0.242920642322E+04 -0.70924E-05 -0.16365E-06 987 0.140E-03
134 F= -.24292064E+04 E0= -.24292222E+04 d E =-.163633E-04
curvature: -2.38 expect dE=-0.171E-01 dE for cont linesearch -0.257E-04
trial: gam= 1.40203 g(F)= 0.718E-02 g(S)= 0.000E+00 ort =-0.417E-03 (trialstep = 0.122E+00)
search vector abs. value= 0.377E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920696844E+04 -0.55231E-03 -0.48486E-02 1704 0.265E-01 0.258E-01
DAV: 2 -0.242920444745E+04 0.25210E-02 -0.86209E-03 2607 0.133E-01 0.204E-01
DAV: 3 -0.242920228094E+04 0.21665E-02 -0.50267E-03 2004 0.880E-02 0.263E-01
DAV: 4 -0.242920371443E+04 -0.14335E-02 -0.13733E-03 2085 0.470E-02 0.222E-01
DAV: 5 -0.242920589241E+04 -0.21780E-02 -0.22387E-03 2697 0.124E-01 0.100E-01
DAV: 6 -0.242920697856E+04 -0.10861E-02 -0.31929E-03 2049 0.814E-02 0.119E-01
DAV: 7 -0.242920727772E+04 -0.29917E-03 -0.49414E-04 2040 0.336E-02 0.118E-01
DAV: 8 -0.242920746995E+04 -0.19223E-03 -0.48328E-05 1959 0.206E-02 0.109E-01
DAV: 9 -0.242920833068E+04 -0.86073E-03 -0.26745E-04 2490 0.831E-02 0.938E-02
DAV: 10 -0.242920918828E+04 -0.85760E-03 -0.10338E-03 2265 0.695E-02 0.114E-01
DAV: 11 -0.242920801846E+04 0.11698E-02 -0.61846E-04 2337 0.917E-02 0.107E-01
DAV: 12 -0.242920767177E+04 0.34669E-03 -0.61511E-04 2121 0.380E-02 0.920E-02
DAV: 13 -0.242920744767E+04 0.22410E-03 -0.17127E-04 2256 0.258E-02 0.880E-02
DAV: 14 -0.242920433218E+04 0.31155E-02 -0.10964E-03 2886 0.185E-01 0.203E-01
DAV: 15 -0.242919716309E+04 0.71691E-02 -0.59463E-03 2400 0.171E-01 0.459E-01
DAV: 16 -0.242919965115E+04 -0.24881E-02 -0.35786E-03 1950 0.647E-02 0.355E-01
DAV: 17 -0.242919951132E+04 0.13983E-03 -0.14459E-04 2004 0.118E-02 0.362E-01
DAV: 18 -0.242919887962E+04 0.63170E-03 -0.39348E-05 1806 0.141E-02 0.382E-01
DAV: 19 -0.242919955020E+04 -0.67058E-03 -0.65585E-05 2013 0.174E-02 0.358E-01
DAV: 20 -0.242920367227E+04 -0.41221E-02 -0.13170E-03 2625 0.103E-01 0.180E-01
DAV: 21 -0.242920459496E+04 -0.92269E-03 -0.11642E-03 1995 0.361E-02 0.163E-01
DAV: 22 -0.242920497727E+04 -0.38231E-03 -0.14847E-04 2301 0.184E-02 0.152E-01
DAV: 23 -0.242920530238E+04 -0.32511E-03 -0.18641E-05 1644 0.150E-02 0.140E-01
DAV: 24 -0.242920683473E+04 -0.15324E-02 -0.59369E-04 2805 0.112E-01 0.131E-01
DAV: 25 -0.242920749327E+04 -0.65854E-03 -0.17760E-03 2031 0.602E-02 0.154E-01
DAV: 26 -0.242920715752E+04 0.33576E-03 -0.37324E-04 2085 0.377E-02 0.157E-01
DAV: 27 -0.242920724185E+04 -0.84336E-04 -0.38639E-05 1698 0.901E-03 0.154E-01
DAV: 28 -0.242920728797E+04 -0.46114E-04 -0.73828E-06 1365 0.513E-03 0.158E-01
DAV: 29 -0.242920703716E+04 0.25080E-03 -0.10740E-05 1608 0.220E-02 0.151E-01
DAV: 30 -0.242920627120E+04 0.76596E-03 -0.35632E-04 2445 0.615E-02 0.141E-01
DAV: 31 -0.242920592498E+04 0.34622E-03 -0.64306E-04 2040 0.344E-02 0.139E-01
DAV: 32 -0.242920597524E+04 -0.50260E-04 -0.98500E-05 1932 0.104E-02 0.135E-01
DAV: 33 -0.242920601713E+04 -0.41886E-04 -0.42359E-06 1113 0.393E-03 0.136E-01
DAV: 34 -0.242920625787E+04 -0.24074E-03 -0.74415E-05 2076 0.220E-02 0.145E-01
DAV: 35 -0.242920651534E+04 -0.25747E-03 -0.27696E-04 2031 0.260E-02 0.175E-01
DAV: 36 -0.242920649809E+04 0.17245E-04 -0.53525E-05 1743 0.795E-03 0.182E-01
DAV: 37 -0.242920662255E+04 -0.12446E-03 -0.16598E-06 1401 0.947E-03 0.188E-01
DAV: 38 -0.242920661214E+04 0.10408E-04 -0.58118E-06 1068 0.243E-03 0.187E-01
DAV: 39 -0.242920661348E+04 -0.13395E-05 -0.97125E-07 924 0.949E-04
135 F= -.24292066E+04 E0= -.24292212E+04 d E =-.190259E-03
trial-energy change: -0.000190 1 .order -0.000584 -0.000806 -0.000362
step: 0.2217(harm= 0.2217) dis= 0.00155 next Energy= -2429.207155 (dE=-0.732E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920673125E+04 -0.11911E-03 -0.32350E-02 1704 0.217E-01 0.188E-01
DAV: 2 -0.242920602222E+04 0.70904E-03 -0.28478E-03 2418 0.703E-02 0.148E-01
DAV: 3 -0.242920520414E+04 0.81808E-03 -0.21530E-03 2049 0.552E-02 0.155E-01
DAV: 4 -0.242920499966E+04 0.20448E-03 -0.42205E-04 1986 0.232E-02 0.150E-01
DAV: 5 -0.242920517572E+04 -0.17606E-03 -0.71200E-05 2040 0.164E-02 0.147E-01
DAV: 6 -0.242920527266E+04 -0.96943E-04 -0.74454E-04 1923 0.288E-02 0.224E-01
DAV: 7 -0.242920662269E+04 -0.13500E-02 -0.21407E-03 2229 0.843E-02 0.135E-01
DAV: 8 -0.242920764961E+04 -0.10269E-02 -0.17699E-03 2058 0.663E-02 0.244E-01
DAV: 9 -0.242920777701E+04 -0.12740E-03 -0.14866E-03 2040 0.658E-02 0.163E-01
DAV: 10 -0.242920793794E+04 -0.16093E-03 -0.37915E-04 1986 0.240E-02 0.160E-01
DAV: 11 -0.242920810209E+04 -0.16416E-03 -0.16007E-05 1644 0.169E-02 0.168E-01
DAV: 12 -0.242920876711E+04 -0.66502E-03 -0.20571E-04 2382 0.603E-02 0.192E-01
DAV: 13 -0.242920787404E+04 0.89307E-03 -0.26567E-04 2481 0.794E-02 0.159E-01
DAV: 14 -0.242920619223E+04 0.16818E-02 -0.18306E-03 2688 0.151E-01 0.166E-01
DAV: 15 -0.242920408449E+04 0.21077E-02 -0.35545E-03 2292 0.118E-01 0.250E-01
DAV: 16 -0.242920373493E+04 0.34956E-03 -0.20319E-03 1941 0.469E-02 0.280E-01
DAV: 17 -0.242920243120E+04 0.13037E-02 -0.10742E-04 2418 0.325E-02 0.329E-01
DAV: 18 -0.242920238576E+04 0.45432E-04 -0.73419E-05 1896 0.788E-03 0.324E-01
DAV: 19 -0.242920313435E+04 -0.74859E-03 -0.10090E-04 2202 0.278E-02 0.276E-01
DAV: 20 -0.242920587305E+04 -0.27387E-02 -0.23330E-03 3075 0.158E-01 0.118E-01
DAV: 21 -0.242920656000E+04 -0.68695E-03 -0.37303E-03 1941 0.587E-02 0.950E-02
DAV: 22 -0.242920658593E+04 -0.25930E-04 -0.14056E-04 2058 0.121E-02 0.103E-01
DAV: 23 -0.242920657486E+04 0.11070E-04 -0.34980E-06 1167 0.263E-03 0.105E-01
DAV: 24 -0.242920657508E+04 -0.22445E-06 -0.90105E-07 1023 0.100E-03
136 F= -.24292066E+04 E0= -.24292214E+04 d E =-.151860E-03
curvature: -0.63 expect dE=-0.287E-02 dE for cont linesearch -0.271E-04
ZBRENT: increasing intervall
opt : 0.4211 next Energy= -2429.206490 (dE=-0.669E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920619419E+04 0.38067E-03 -0.12938E-01 1704 0.433E-01 0.140E-01
DAV: 2 -0.242920604999E+04 0.14420E-03 -0.53034E-03 2139 0.814E-02 0.108E-01
DAV: 3 -0.242920565993E+04 0.39007E-03 -0.18953E-03 2031 0.427E-02 0.937E-02
DAV: 4 -0.242920532861E+04 0.33132E-03 -0.31866E-04 2058 0.269E-02 0.101E-01
DAV: 5 -0.242920602762E+04 -0.69901E-03 -0.22824E-04 2427 0.494E-02 0.748E-02
DAV: 6 -0.242920646482E+04 -0.43721E-03 -0.79987E-04 2418 0.627E-02 0.646E-02
DAV: 7 -0.242920678879E+04 -0.32397E-03 -0.81577E-04 2211 0.590E-02 0.587E-02
DAV: 8 -0.242920713830E+04 -0.34951E-03 -0.16089E-04 2499 0.606E-02 0.582E-02
DAV: 9 -0.242920801196E+04 -0.87366E-03 -0.80619E-04 2553 0.112E-01 0.851E-02
DAV: 10 -0.242920695643E+04 0.10555E-02 -0.10981E-03 2436 0.133E-01 0.661E-02
DAV: 11 -0.242920667151E+04 0.28492E-03 -0.10255E-03 2319 0.541E-02 0.557E-02
DAV: 12 -0.242920601935E+04 0.65216E-03 -0.32447E-04 2337 0.811E-02 0.871E-02
DAV: 13 -0.242920604641E+04 -0.27054E-04 -0.82560E-04 1923 0.259E-02 0.748E-02
DAV: 14 -0.242920533486E+04 0.71155E-03 -0.17283E-04 2571 0.514E-02 0.118E-01
DAV: 15 -0.242920528732E+04 0.47537E-04 -0.22255E-04 1914 0.116E-02 0.113E-01
DAV: 16 -0.242920459967E+04 0.68765E-03 -0.44442E-05 1995 0.336E-02 0.159E-01
DAV: 17 -0.242920531403E+04 -0.71436E-03 -0.42028E-05 1977 0.388E-02 0.105E-01
DAV: 18 -0.242920592604E+04 -0.61201E-03 -0.15308E-04 2301 0.483E-02 0.648E-02
DAV: 19 -0.242920612714E+04 -0.20110E-03 -0.21637E-04 1977 0.204E-02 0.586E-02
DAV: 20 -0.242920614449E+04 -0.17356E-04 -0.47722E-05 1761 0.691E-03 0.595E-02
DAV: 21 -0.242920615165E+04 -0.71559E-05 -0.70859E-07 1005 0.114E-03
137 F= -.24292062E+04 E0= -.24292213E+04 d E =0.271574E-03
curvature: 1.98 expect dE= 0.159E-01 dE for cont linesearch 0.386E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.2854 next Energy= -2429.206616 (dE=-0.192E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920623983E+04 -0.95342E-04 -0.59956E-02 1704 0.295E-01 0.976E-02
DAV: 2 -0.242920558355E+04 0.65629E-03 -0.14985E-03 2148 0.673E-02 0.108E-01
DAV: 3 -0.242920588130E+04 -0.29775E-03 -0.38905E-04 2004 0.242E-02 0.897E-02
DAV: 4 -0.242920618087E+04 -0.29958E-03 -0.57511E-04 2382 0.303E-02 0.914E-02
DAV: 5 -0.242920661721E+04 -0.43633E-03 -0.84281E-04 2328 0.441E-02 0.875E-02
DAV: 6 -0.242920719863E+04 -0.58142E-03 -0.92267E-04 2418 0.617E-02 0.106E-01
DAV: 7 -0.242920778356E+04 -0.58493E-03 -0.67005E-04 2238 0.705E-02 0.123E-01
DAV: 8 -0.242920808590E+04 -0.30233E-03 -0.96774E-04 2031 0.386E-02 0.161E-01
DAV: 9 -0.242920804736E+04 0.38539E-04 -0.49134E-05 1896 0.850E-03 0.169E-01
DAV: 10 -0.242920783592E+04 0.21143E-03 -0.25842E-05 1806 0.223E-02 0.168E-01
DAV: 11 -0.242920575503E+04 0.20809E-02 -0.15115E-03 2697 0.173E-01 0.220E-01
DAV: 12 -0.242920615181E+04 -0.39677E-03 -0.23704E-03 1932 0.393E-02 0.147E-01
DAV: 13 -0.242920659366E+04 -0.44185E-03 -0.87629E-05 2112 0.351E-02 0.136E-01
DAV: 14 -0.242920691856E+04 -0.32491E-03 -0.35944E-04 1977 0.332E-02 0.138E-01
DAV: 15 -0.242920735059E+04 -0.43203E-03 -0.69426E-05 2472 0.558E-02 0.113E-01
DAV: 16 -0.242920772926E+04 -0.37866E-03 -0.42402E-04 2148 0.528E-02 0.982E-02
DAV: 17 -0.242920796887E+04 -0.23961E-03 -0.48752E-04 2022 0.326E-02 0.111E-01
DAV: 18 -0.242920798695E+04 -0.18076E-04 -0.96236E-05 1905 0.951E-03 0.120E-01
DAV: 19 -0.242920798808E+04 -0.11334E-05 -0.10906E-06 1023 0.121E-03
138 F= -.24292080E+04 E0= -.24292186E+04 d E =-.156486E-02
curvature: -0.21 expect dE=-0.165E-02 dE for cont linesearch -0.330E-04
ZBRENT: interpolating
opt : 0.2435 next Energy= -2429.206589 (dE=-0.166E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920806654E+04 -0.79587E-04 -0.57205E-03 1734 0.910E-02 0.121E-01
DAV: 2 -0.242920746129E+04 0.60525E-03 -0.15330E-03 2724 0.688E-02 0.710E-02
DAV: 3 -0.242920720256E+04 0.25873E-03 -0.16760E-03 2022 0.513E-02 0.727E-02
DAV: 4 -0.242920695104E+04 0.25152E-03 -0.58336E-04 2220 0.328E-02 0.495E-02
DAV: 5 -0.242920683279E+04 0.11825E-03 -0.16556E-04 1977 0.174E-02 0.503E-02
DAV: 6 -0.242920692073E+04 -0.87940E-04 -0.30016E-05 1806 0.905E-03 0.519E-02
DAV: 7 -0.242920868861E+04 -0.17679E-02 -0.19427E-03 2805 0.213E-01 0.770E-02
DAV: 8 -0.242920734290E+04 0.13457E-02 -0.11196E-03 2553 0.158E-01 0.543E-02
DAV: 9 -0.242920533288E+04 0.20100E-02 -0.28725E-03 2940 0.163E-01 0.128E-01
DAV: 10 -0.242920814694E+04 -0.28141E-02 -0.28384E-03 3012 0.284E-01 0.596E-02
DAV: 11 -0.242920914053E+04 -0.99358E-03 -0.48181E-03 2013 0.660E-02 0.110E-01
DAV: 12 -0.242921258945E+04 -0.34489E-02 -0.19716E-03 2985 0.186E-01 0.186E-01
DAV: 13 -0.242921150621E+04 0.10832E-02 -0.17914E-03 2031 0.617E-02 0.204E-01
DAV: 14 -0.242921280175E+04 -0.12955E-02 -0.30378E-04 2004 0.528E-02 0.226E-01
DAV: 15 -0.242921250713E+04 0.29461E-03 -0.15903E-04 1932 0.140E-02 0.223E-01
DAV: 16 -0.242921056513E+04 0.19420E-02 -0.88653E-04 2823 0.870E-02 0.156E-01
DAV: 17 -0.242920984893E+04 0.71620E-03 -0.21283E-03 2022 0.666E-02 0.110E-01
DAV: 18 -0.242921003979E+04 -0.19086E-03 -0.39669E-04 1941 0.217E-02 0.122E-01
DAV: 19 -0.242920972977E+04 0.31001E-03 -0.12765E-05 1626 0.220E-02 0.121E-01
DAV: 20 -0.242920804660E+04 0.16832E-02 -0.15451E-03 2985 0.150E-01 0.121E-01
DAV: 21 -0.242920522975E+04 0.28168E-02 -0.64942E-03 2481 0.252E-01 0.184E-01
DAV: 22 -0.242920579920E+04 -0.56945E-03 -0.82179E-03 1914 0.811E-02 0.239E-01
DAV: 23 -0.242920599635E+04 -0.19715E-03 -0.11320E-04 2103 0.136E-02 0.242E-01
DAV: 24 -0.242920608165E+04 -0.85300E-04 -0.15320E-05 1482 0.565E-03 0.239E-01
DAV: 25 -0.242920596506E+04 0.11658E-03 -0.27678E-06 1293 0.581E-03 0.240E-01
DAV: 26 -0.242920640504E+04 -0.43997E-03 -0.14105E-05 1662 0.256E-02 0.232E-01
DAV: 27 -0.242920632695E+04 0.78085E-04 -0.24462E-05 1689 0.678E-03 0.228E-01
DAV: 28 -0.242920633736E+04 -0.10407E-04 -0.36897E-06 987 0.193E-03 0.229E-01
DAV: 29 -0.242920633696E+04 0.40255E-06 -0.38816E-06 960 0.315E-03
139 F= -.24292063E+04 E0= -.24292248E+04 d E =0.862669E-04
curvature: -0.09 expect dE=-0.486E-03 dE for cont linesearch -0.894E-05
ZBRENT: bisectioning
opt : 0.2645 next Energy= -2429.206385 (dE= 0.380E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920630611E+04 0.31243E-04 -0.14522E-03 1734 0.460E-02 0.212E-01
DAV: 2 -0.242920448751E+04 0.18186E-02 -0.22927E-03 2058 0.592E-02 0.162E-01
DAV: 3 -0.242920237593E+04 0.21116E-02 -0.71053E-04 2319 0.594E-02 0.248E-01
DAV: 4 -0.242920538523E+04 -0.30093E-02 -0.53518E-03 2724 0.996E-02 0.201E-01
DAV: 5 -0.242920610427E+04 -0.71903E-03 -0.35052E-03 2283 0.754E-02 0.984E-02
DAV: 6 -0.242920660597E+04 -0.50170E-03 -0.87336E-04 2067 0.384E-02 0.945E-02
DAV: 7 -0.242920689465E+04 -0.28868E-03 -0.13954E-04 2004 0.292E-02 0.744E-02
DAV: 8 -0.242920750458E+04 -0.60993E-03 -0.42474E-04 2481 0.720E-02 0.617E-02
DAV: 9 -0.242920791298E+04 -0.40840E-03 -0.99003E-04 2022 0.512E-02 0.767E-02
DAV: 10 -0.242920793890E+04 -0.25918E-04 -0.33526E-04 1896 0.182E-02 0.842E-02
DAV: 11 -0.242920781096E+04 0.12794E-03 -0.76683E-06 1482 0.141E-02 0.797E-02
DAV: 12 -0.242920824688E+04 -0.43593E-03 -0.16970E-04 2508 0.445E-02 0.114E-01
DAV: 13 -0.242920846776E+04 -0.22087E-03 -0.42261E-04 2013 0.243E-02 0.149E-01
DAV: 14 -0.242920818827E+04 0.27949E-03 -0.59402E-05 2175 0.227E-02 0.130E-01
DAV: 15 -0.242920810231E+04 0.85958E-04 -0.11384E-04 1959 0.124E-02 0.112E-01
DAV: 16 -0.242920803967E+04 0.62636E-04 -0.19481E-05 1464 0.710E-03 0.102E-01
DAV: 17 -0.242920745133E+04 0.58834E-03 -0.11988E-03 2805 0.837E-02 0.117E-01
DAV: 18 -0.242920720076E+04 0.25057E-03 -0.25470E-03 2472 0.981E-02 0.235E-01
DAV: 19 -0.242920716819E+04 0.32571E-04 -0.94304E-04 1986 0.353E-02 0.270E-01
DAV: 20 -0.242920728797E+04 -0.11977E-03 -0.15852E-04 2517 0.522E-02 0.220E-01
DAV: 21 -0.242920748129E+04 -0.19332E-03 -0.97837E-04 2418 0.638E-02 0.168E-01
DAV: 22 -0.242920771038E+04 -0.22909E-03 -0.31004E-04 1986 0.203E-02 0.211E-01
DAV: 23 -0.242920795737E+04 -0.24699E-03 -0.41706E-05 2130 0.385E-02 0.197E-01
DAV: 24 -0.242920831510E+04 -0.35772E-03 -0.43959E-04 2346 0.558E-02 0.178E-01
DAV: 25 -0.242920823220E+04 0.82895E-04 -0.35773E-04 1950 0.201E-02 0.159E-01
DAV: 26 -0.242920759418E+04 0.63802E-03 -0.52077E-04 2796 0.904E-02 0.203E-01
DAV: 27 -0.242920721774E+04 0.37644E-03 -0.97397E-04 2130 0.553E-02 0.178E-01
DAV: 28 -0.242920651162E+04 0.70612E-03 -0.22788E-04 2472 0.694E-02 0.168E-01
DAV: 29 -0.242920395270E+04 0.25589E-02 -0.84964E-04 2337 0.120E-01 0.232E-01
DAV: 30 -0.242920624901E+04 -0.22963E-02 -0.11384E-03 2274 0.114E-01 0.130E-01
DAV: 31 -0.242920675980E+04 -0.51079E-03 -0.14665E-03 2508 0.699E-02 0.676E-02
DAV: 32 -0.242920692791E+04 -0.16811E-03 -0.44400E-04 1995 0.235E-02 0.643E-02
DAV: 33 -0.242920695923E+04 -0.31319E-04 -0.32733E-05 1824 0.669E-03 0.704E-02
DAV: 34 -0.242920718510E+04 -0.22586E-03 -0.17295E-05 1761 0.251E-02 0.690E-02
DAV: 35 -0.242920764218E+04 -0.45709E-03 -0.26259E-04 2418 0.612E-02 0.655E-02
DAV: 36 -0.242920808056E+04 -0.43838E-03 -0.77408E-04 2247 0.559E-02 0.715E-02
DAV: 37 -0.242920825310E+04 -0.17253E-03 -0.54572E-04 2031 0.270E-02 0.803E-02
DAV: 38 -0.242920820370E+04 0.49402E-04 -0.17563E-05 1482 0.652E-03 0.810E-02
DAV: 39 -0.242920824957E+04 -0.45876E-04 -0.19938E-06 1203 0.464E-03 0.806E-02
DAV: 40 -0.242920827832E+04 -0.28750E-04 -0.18916E-06 1185 0.308E-03 0.814E-02
DAV: 41 -0.242920832191E+04 -0.43593E-04 -0.93186E-07 1302 0.439E-03 0.813E-02
DAV: 42 -0.242920853635E+04 -0.21444E-03 -0.15975E-05 1707 0.200E-02 0.857E-02
DAV: 43 -0.242920847129E+04 0.65063E-04 -0.23902E-05 1725 0.691E-03 0.883E-02
DAV: 44 -0.242920843608E+04 0.35209E-04 -0.16978E-06 1212 0.352E-03 0.872E-02
DAV: 45 -0.242920842991E+04 0.61678E-05 -0.34528E-06 924 0.203E-03
140 F= -.24292084E+04 E0= -.24292183E+04 d E =-.200669E-02
curvature: -0.47 expect dE=-0.398E-02 dE for cont linesearch -0.912E-04
ZBRENT: interpolating
opt : 0.2523 next Energy= -2429.206346 (dE= 0.776E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920846828E+04 -0.32204E-04 -0.47986E-04 1716 0.263E-02 0.850E-02
DAV: 2 -0.242920793268E+04 0.53560E-03 -0.10011E-03 2733 0.567E-02 0.612E-02
DAV: 3 -0.242920769276E+04 0.23992E-03 -0.11370E-03 2058 0.386E-02 0.548E-02
DAV: 4 -0.242920732932E+04 0.36344E-03 -0.25364E-04 2274 0.434E-02 0.418E-02
DAV: 5 -0.242920669193E+04 0.63738E-03 -0.32164E-04 2418 0.676E-02 0.534E-02
DAV: 6 -0.242920957295E+04 -0.28810E-02 -0.28601E-03 2760 0.291E-01 0.899E-02
DAV: 7 -0.242920786958E+04 0.17034E-02 -0.10998E-03 2697 0.164E-01 0.534E-02
DAV: 8 -0.242920707144E+04 0.79814E-03 -0.12922E-03 2868 0.999E-02 0.572E-02
DAV: 9 -0.242920636305E+04 0.70839E-03 -0.11705E-03 2283 0.778E-02 0.838E-02
DAV: 10 -0.242920761973E+04 -0.12567E-02 -0.10369E-03 2580 0.144E-01 0.625E-02
DAV: 11 -0.242921042479E+04 -0.28051E-02 -0.60817E-03 2733 0.248E-01 0.116E-01
DAV: 12 -0.242920766413E+04 0.27607E-02 -0.36245E-03 2616 0.227E-01 0.668E-02
DAV: 13 -0.242920612223E+04 0.15419E-02 -0.45018E-03 2751 0.167E-01 0.946E-02
DAV: 14 -0.242920266428E+04 0.34580E-02 -0.41254E-03 2409 0.160E-01 0.268E-01
DAV: 15 -0.242920622883E+04 -0.35645E-02 -0.34450E-03 2391 0.165E-01 0.890E-02
DAV: 16 -0.242920433680E+04 0.18920E-02 -0.21256E-04 2454 0.118E-01 0.192E-01
DAV: 17 -0.242920466069E+04 -0.32389E-03 -0.41995E-04 1977 0.211E-02 0.170E-01
DAV: 18 -0.242920508660E+04 -0.42592E-03 -0.21673E-05 1689 0.202E-02 0.148E-01
DAV: 19 -0.242920555698E+04 -0.47038E-03 -0.68583E-05 1977 0.247E-02 0.128E-01
DAV: 20 -0.242920604797E+04 -0.49099E-03 -0.60992E-05 2040 0.299E-02 0.113E-01
DAV: 21 -0.242920553552E+04 0.51245E-03 -0.10625E-04 2346 0.388E-02 0.144E-01
DAV: 22 -0.242920540846E+04 0.12706E-03 -0.11339E-04 1977 0.112E-02 0.151E-01
DAV: 23 -0.242920506575E+04 0.34270E-03 -0.20507E-05 1815 0.183E-02 0.168E-01
DAV: 24 -0.242920494057E+04 0.12519E-03 -0.72203E-05 1950 0.940E-03 0.175E-01
DAV: 25 -0.242920514242E+04 -0.20185E-03 -0.85950E-06 1473 0.108E-02 0.164E-01
DAV: 26 -0.242920513804E+04 0.43864E-05 -0.97881E-06 1041 0.276E-03
141 F= -.24292051E+04 E0= -.24292255E+04 d E =0.128519E-02
curvature: -0.04 expect dE=-0.257E-03 dE for cont linesearch -0.100E-04
ZBRENT: interpolating
opt : 0.2586 next Energy= -2429.208438 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920515820E+04 -0.15779E-04 -0.12896E-04 1644 0.137E-02 0.165E-01
DAV: 2 -0.242920203774E+04 0.31205E-02 -0.25338E-03 2589 0.790E-02 0.259E-01
DAV: 3 -0.242920480534E+04 -0.27676E-02 -0.89972E-04 2589 0.745E-02 0.182E-01
DAV: 4 -0.242920585887E+04 -0.10535E-02 -0.62108E-03 2652 0.755E-02 0.116E-01
DAV: 5 -0.242920663924E+04 -0.78036E-03 -0.16929E-03 2058 0.717E-02 0.898E-02
DAV: 6 -0.242920698659E+04 -0.34735E-03 -0.74573E-04 2040 0.382E-02 0.893E-02
DAV: 7 -0.242920719337E+04 -0.20678E-03 -0.50794E-05 1995 0.235E-02 0.756E-02
DAV: 8 -0.242920743318E+04 -0.23982E-03 -0.91313E-05 2121 0.290E-02 0.718E-02
DAV: 9 -0.242920772480E+04 -0.29161E-03 -0.20873E-04 2346 0.391E-02 0.797E-02
DAV: 10 -0.242920752701E+04 0.19779E-03 -0.18936E-04 2058 0.269E-02 0.892E-02
DAV: 11 -0.242920712808E+04 0.39893E-03 -0.18517E-04 2481 0.448E-02 0.902E-02
DAV: 12 -0.242920760051E+04 -0.47243E-03 -0.76711E-05 2364 0.522E-02 0.851E-02
DAV: 13 -0.242920890645E+04 -0.13059E-02 -0.12472E-03 2859 0.134E-01 0.123E-01
DAV: 14 -0.242920966882E+04 -0.76236E-03 -0.21943E-03 2040 0.583E-02 0.169E-01
DAV: 15 -0.242920968174E+04 -0.12920E-04 -0.34857E-04 1878 0.187E-02 0.182E-01
DAV: 16 -0.242920974030E+04 -0.58567E-04 -0.10329E-05 1455 0.427E-03 0.187E-01
DAV: 17 -0.242920911761E+04 0.62270E-03 -0.10432E-04 2238 0.456E-02 0.192E-01
DAV: 18 -0.242920849147E+04 0.62614E-03 -0.42217E-04 2301 0.598E-02 0.203E-01
DAV: 19 -0.242920777086E+04 0.72061E-03 -0.78294E-04 2337 0.700E-02 0.185E-01
DAV: 20 -0.242920723141E+04 0.53945E-03 -0.93390E-04 2220 0.664E-02 0.163E-01
DAV: 21 -0.242920718172E+04 0.49689E-04 -0.54127E-04 1995 0.266E-02 0.143E-01
DAV: 22 -0.242920714524E+04 0.36475E-04 -0.15194E-05 1545 0.578E-03 0.143E-01
DAV: 23 -0.242920716087E+04 -0.15623E-04 -0.31640E-06 1077 0.202E-03 0.143E-01
DAV: 24 -0.242920685568E+04 0.30519E-03 -0.26820E-05 1968 0.297E-02 0.155E-01
DAV: 25 -0.242920414334E+04 0.27123E-02 -0.91991E-04 2616 0.139E-01 0.302E-01
DAV: 26 -0.242920436628E+04 -0.22294E-03 -0.14426E-03 1914 0.290E-02 0.256E-01
DAV: 27 -0.242920470497E+04 -0.33869E-03 -0.16999E-05 1554 0.139E-02 0.234E-01
DAV: 28 -0.242920507179E+04 -0.36682E-03 -0.27420E-05 1716 0.162E-02 0.210E-01
DAV: 29 -0.242920566141E+04 -0.58962E-03 -0.52049E-05 2040 0.308E-02 0.169E-01
DAV: 30 -0.242920551761E+04 0.14381E-03 -0.52239E-05 1842 0.108E-02 0.180E-01
DAV: 31 -0.242920570323E+04 -0.18562E-03 -0.12001E-05 1500 0.108E-02 0.164E-01
DAV: 32 -0.242920457609E+04 0.11271E-02 -0.91688E-05 2301 0.520E-02 0.224E-01
DAV: 33 -0.242920567510E+04 -0.10990E-02 -0.10610E-04 2274 0.498E-02 0.164E-01
DAV: 34 -0.242920605184E+04 -0.37674E-03 -0.12653E-04 2157 0.219E-02 0.150E-01
DAV: 35 -0.242920635242E+04 -0.30058E-03 -0.49491E-05 2013 0.233E-02 0.131E-01
DAV: 36 -0.242920655567E+04 -0.20325E-03 -0.88121E-05 2013 0.189E-02 0.126E-01
DAV: 37 -0.242920668869E+04 -0.13303E-03 -0.46134E-05 1932 0.135E-02 0.127E-01
DAV: 38 -0.242920669892E+04 -0.10228E-04 -0.13965E-05 1329 0.391E-03 0.129E-01
DAV: 39 -0.242920670134E+04 -0.24139E-05 -0.70470E-07 1005 0.907E-04
142 F= -.24292067E+04 E0= -.24292213E+04 d E =-.278114E-03
curvature: -0.04 expect dE=-0.167E-03 dE for cont linesearch -0.249E-06
trial: gam= 0.21407 g(F)= 0.474E-02 g(S)= 0.000E+00 ort = 0.516E-03 (trialstep = 0.149E+00)
search vector abs. value= 0.669E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920721315E+04 -0.51423E-03 -0.19231E-02 1704 0.167E-01 0.138E-01
DAV: 2 -0.242920631934E+04 0.89381E-03 -0.20274E-03 2616 0.787E-02 0.118E-01
DAV: 3 -0.242920577626E+04 0.54308E-03 -0.12767E-03 2013 0.463E-02 0.123E-01
DAV: 4 -0.242920589424E+04 -0.11797E-03 -0.16118E-04 1923 0.138E-02 0.116E-01
DAV: 5 -0.242920702613E+04 -0.11319E-02 -0.59943E-04 2805 0.836E-02 0.846E-02
DAV: 6 -0.242920774379E+04 -0.71765E-03 -0.17523E-03 2373 0.793E-02 0.829E-02
DAV: 7 -0.242920816816E+04 -0.42438E-03 -0.97813E-04 2076 0.506E-02 0.105E-01
DAV: 8 -0.242920823821E+04 -0.70050E-04 -0.19554E-04 2022 0.147E-02 0.115E-01
DAV: 9 -0.242920822702E+04 0.11196E-04 -0.60492E-06 1086 0.296E-03 0.118E-01
DAV: 10 -0.242920873873E+04 -0.51171E-03 -0.12377E-04 2346 0.548E-02 0.114E-01
DAV: 11 -0.242920821323E+04 0.52550E-03 -0.81362E-05 2301 0.547E-02 0.117E-01
DAV: 12 -0.242920755427E+04 0.65896E-03 -0.47504E-04 2571 0.695E-02 0.117E-01
DAV: 13 -0.242919840690E+04 0.91474E-02 -0.49648E-03 2751 0.302E-01 0.466E-01
DAV: 14 -0.242920181795E+04 -0.34111E-02 -0.66504E-03 1941 0.806E-02 0.309E-01
DAV: 15 -0.242919995063E+04 0.18673E-02 -0.54869E-04 2004 0.409E-02 0.390E-01
DAV: 16 -0.242920355052E+04 -0.35999E-02 -0.98304E-04 2589 0.879E-02 0.234E-01
DAV: 17 -0.242920410888E+04 -0.55837E-03 -0.47885E-04 1977 0.189E-02 0.230E-01
DAV: 18 -0.242920105870E+04 0.30502E-02 -0.47275E-04 2319 0.742E-02 0.379E-01
DAV: 19 -0.242920126689E+04 -0.20819E-03 -0.25601E-04 1860 0.137E-02 0.355E-01
DAV: 20 -0.242920364605E+04 -0.23792E-02 -0.41351E-04 2454 0.597E-02 0.250E-01
DAV: 21 -0.242920408731E+04 -0.44126E-03 -0.39633E-04 1923 0.178E-02 0.254E-01
DAV: 22 -0.242920445838E+04 -0.37107E-03 -0.67766E-05 2085 0.148E-02 0.250E-01
DAV: 23 -0.242920445437E+04 0.40142E-05 -0.32044E-05 1869 0.948E-03
143 F= -.24292045E+04 E0= -.24292275E+04 d E =0.224697E-02
trial-energy change: 0.002247 1 .order -0.000554 -0.000725 -0.000382
step: 0.3162(harm= 0.3162) dis= 0.00082 next Energy= -2429.207469 (dE=-0.767E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920547936E+04 -0.10210E-02 -0.24058E-02 1851 0.190E-01 0.219E-01
DAV: 2 -0.242920064377E+04 0.48356E-02 -0.49430E-03 2967 0.134E-01 0.337E-01
DAV: 3 -0.242920602052E+04 -0.53768E-02 -0.35961E-03 2859 0.130E-01 0.215E-01
DAV: 4 -0.242920727919E+04 -0.12587E-02 -0.93496E-03 2571 0.966E-02 0.148E-01
DAV: 5 -0.242920800987E+04 -0.73068E-03 -0.10786E-03 2049 0.768E-02 0.112E-01
DAV: 6 -0.242920855980E+04 -0.54993E-03 -0.83333E-04 2202 0.722E-02 0.105E-01
DAV: 7 -0.242920913300E+04 -0.57320E-03 -0.52552E-04 2319 0.676E-02 0.115E-01
DAV: 8 -0.242921001089E+04 -0.87789E-03 -0.32609E-04 2697 0.806E-02 0.131E-01
DAV: 9 -0.242921081923E+04 -0.80834E-03 -0.11605E-03 2085 0.596E-02 0.167E-01
DAV: 10 -0.242920730033E+04 0.35189E-02 -0.35805E-03 2445 0.263E-01 0.191E-01
DAV: 11 -0.242920705125E+04 0.24908E-03 -0.61239E-03 2004 0.769E-02 0.162E-01
DAV: 12 -0.242920618193E+04 0.86932E-03 -0.39971E-04 2589 0.599E-02 0.196E-01
DAV: 13 -0.242920183492E+04 0.43470E-02 -0.10453E-03 2715 0.133E-01 0.389E-01
DAV: 14 -0.242920416255E+04 -0.23276E-02 -0.12572E-03 2022 0.627E-02 0.259E-01
DAV: 15 -0.242920718082E+04 -0.30183E-02 -0.17766E-03 2670 0.165E-01 0.805E-02
DAV: 16 -0.242920770751E+04 -0.52670E-03 -0.16341E-03 1977 0.365E-02 0.862E-02
DAV: 17 -0.242920754733E+04 0.16019E-03 -0.11330E-04 1986 0.212E-02 0.103E-01
DAV: 18 -0.242920766491E+04 -0.11758E-03 -0.11052E-05 1464 0.122E-02 0.929E-02
DAV: 19 -0.242920804669E+04 -0.38178E-03 -0.63127E-05 2202 0.412E-02 0.761E-02
DAV: 20 -0.242920820786E+04 -0.16117E-03 -0.17749E-04 1986 0.197E-02 0.764E-02
DAV: 21 -0.242920823477E+04 -0.26907E-04 -0.60469E-05 1833 0.814E-03 0.829E-02
DAV: 22 -0.242920813552E+04 0.99245E-04 -0.11187E-06 1455 0.110E-02 0.865E-02
DAV: 23 -0.242920814505E+04 -0.95296E-05 -0.64219E-06 1113 0.228E-03
144 F= -.24292081E+04 E0= -.24292204E+04 d E =-.144372E-02
curvature: -0.22 expect dE=-0.409E-03 dE for cont linesearch -0.911E-08
trial: gam= 0.37350 g(F)= 0.188E-02 g(S)= 0.000E+00 ort =-0.167E-04 (trialstep = 0.183E+00)
search vector abs. value= 0.280E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920839408E+04 -0.25856E-03 -0.90868E-03 1704 0.114E-01 0.920E-02
DAV: 2 -0.242920783999E+04 0.55408E-03 -0.83556E-04 2616 0.607E-02 0.727E-02
DAV: 3 -0.242920742429E+04 0.41570E-03 -0.89066E-04 2085 0.475E-02 0.764E-02
DAV: 4 -0.242920735329E+04 0.70996E-04 -0.25505E-04 1968 0.181E-02 0.737E-02
DAV: 5 -0.242920732877E+04 0.24524E-04 -0.83352E-06 1365 0.299E-03 0.739E-02
DAV: 6 -0.242920802244E+04 -0.69367E-03 -0.37818E-04 2067 0.379E-02 0.111E-01
DAV: 7 -0.242920924107E+04 -0.12186E-02 -0.14606E-03 2526 0.134E-01 0.153E-01
DAV: 8 -0.242920919273E+04 0.48345E-04 -0.12470E-03 1941 0.368E-02 0.125E-01
DAV: 9 -0.242920934148E+04 -0.14875E-03 -0.98464E-05 2139 0.204E-02 0.127E-01
DAV: 10 -0.242920945956E+04 -0.11808E-03 -0.12569E-04 2031 0.165E-02 0.124E-01
DAV: 11 -0.242921014420E+04 -0.68464E-03 -0.10739E-04 2382 0.487E-02 0.141E-01
DAV: 12 -0.242919969258E+04 0.10452E-01 -0.92247E-03 2850 0.443E-01 0.401E-01
DAV: 13 -0.242920768228E+04 -0.79897E-02 -0.10369E-02 2850 0.297E-01 0.670E-02
DAV: 14 -0.242920904189E+04 -0.13596E-02 -0.39158E-03 2427 0.966E-02 0.109E-01
DAV: 15 -0.242921041202E+04 -0.13701E-02 -0.18152E-03 2553 0.112E-01 0.171E-01
DAV: 16 -0.242921148381E+04 -0.10718E-02 -0.23246E-03 2040 0.715E-02 0.239E-01
DAV: 17 -0.242921050418E+04 0.97963E-03 -0.41058E-04 2391 0.521E-02 0.202E-01
DAV: 18 -0.242920991196E+04 0.59221E-03 -0.89559E-04 2031 0.460E-02 0.144E-01
DAV: 19 -0.242921034709E+04 -0.43513E-03 -0.18668E-04 2130 0.300E-02 0.149E-01
DAV: 20 -0.242921015653E+04 0.19056E-03 -0.38299E-05 1662 0.116E-02 0.130E-01
DAV: 21 -0.242920998612E+04 0.17041E-03 -0.23643E-04 1914 0.195E-02 0.103E-01
DAV: 22 -0.242921005065E+04 -0.64527E-04 -0.15972E-05 1356 0.673E-03 0.105E-01
DAV: 23 -0.242921005130E+04 -0.65532E-06 -0.16711E-06 951 0.145E-03
145 F= -.24292101E+04 E0= -.24292197E+04 d E =-.190625E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001906 1 .order -0.000338 -0.000342 -0.000334
step: 0.7310(harm= 8.6638) dis= 0.00172 next Energy= -2429.216241 (dE=-0.810E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921038794E+04 -0.33729E-03 -0.81995E-02 1704 0.342E-01 0.154E-01
DAV: 2 -0.242920943044E+04 0.95750E-03 -0.29564E-03 2229 0.958E-02 0.866E-02
DAV: 3 -0.242920856757E+04 0.86287E-03 -0.17188E-03 2121 0.845E-02 0.718E-02
DAV: 4 -0.242920788500E+04 0.68257E-03 -0.87469E-04 2202 0.647E-02 0.682E-02
DAV: 5 -0.242920753395E+04 0.35105E-03 -0.51301E-04 2040 0.362E-02 0.774E-02
DAV: 6 -0.242920820179E+04 -0.66784E-03 -0.24604E-04 2382 0.431E-02 0.884E-02
DAV: 7 -0.242921029598E+04 -0.20942E-02 -0.17568E-03 2652 0.172E-01 0.115E-01
DAV: 8 -0.242920830727E+04 0.19887E-02 -0.11143E-03 2481 0.157E-01 0.936E-02
DAV: 9 -0.242920435031E+04 0.39570E-02 -0.38093E-03 2796 0.189E-01 0.208E-01
DAV: 10 -0.242920850009E+04 -0.41498E-02 -0.23723E-03 2949 0.230E-01 0.630E-02
DAV: 11 -0.242921050284E+04 -0.20028E-02 -0.55004E-03 2472 0.142E-01 0.123E-01
DAV: 12 -0.242921216267E+04 -0.16598E-02 -0.29862E-03 2067 0.948E-02 0.179E-01
DAV: 13 -0.242921282830E+04 -0.66563E-03 -0.10998E-03 2049 0.434E-02 0.202E-01
DAV: 14 -0.242921441058E+04 -0.15823E-02 -0.26271E-04 2454 0.625E-02 0.216E-01
DAV: 15 -0.242921932430E+04 -0.49137E-02 -0.18714E-03 2427 0.153E-01 0.278E-01
DAV: 16 -0.242922200138E+04 -0.26771E-02 -0.36367E-03 2040 0.795E-02 0.343E-01
DAV: 17 -0.242922240578E+04 -0.40439E-03 -0.71799E-04 1941 0.283E-02 0.360E-01
DAV: 18 -0.242922253509E+04 -0.12932E-03 -0.15143E-05 1617 0.483E-03 0.362E-01
DAV: 19 -0.242922219335E+04 0.34175E-03 -0.33292E-06 1383 0.754E-03 0.359E-01
DAV: 20 -0.242921613307E+04 0.60603E-02 -0.14586E-03 2598 0.149E-01 0.303E-01
DAV: 21 -0.242921516275E+04 0.97033E-03 -0.24918E-03 2013 0.532E-02 0.262E-01
DAV: 22 -0.242921477787E+04 0.38487E-03 -0.29859E-04 2085 0.235E-02 0.245E-01
DAV: 23 -0.242921527679E+04 -0.49892E-03 -0.41675E-05 1905 0.171E-02 0.248E-01
DAV: 24 -0.242921265551E+04 0.26213E-02 -0.33496E-04 2616 0.104E-01 0.219E-01
DAV: 25 -0.242921172220E+04 0.93332E-03 -0.11649E-03 2148 0.578E-02 0.194E-01
DAV: 26 -0.242921090744E+04 0.81476E-03 -0.42735E-04 2319 0.487E-02 0.172E-01
DAV: 27 -0.242921043390E+04 0.47354E-03 -0.33608E-04 2022 0.352E-02 0.153E-01
DAV: 28 -0.242921024952E+04 0.18438E-03 -0.89326E-05 2013 0.172E-02 0.150E-01
DAV: 29 -0.242920972213E+04 0.52739E-03 -0.57920E-05 2130 0.340E-02 0.145E-01
DAV: 30 -0.242920852093E+04 0.12012E-02 -0.45090E-04 2472 0.847E-02 0.147E-01
DAV: 31 -0.242920843309E+04 0.87845E-04 -0.89998E-04 1950 0.278E-02 0.123E-01
DAV: 32 -0.242920846424E+04 -0.31155E-04 -0.30418E-05 1734 0.565E-03 0.122E-01
DAV: 33 -0.242920835989E+04 0.10435E-03 -0.17374E-06 1419 0.801E-03 0.126E-01
DAV: 34 -0.242920832539E+04 0.34499E-04 -0.87376E-06 1401 0.401E-03 0.131E-01
DAV: 35 -0.242920835356E+04 -0.28175E-04 -0.22323E-06 1059 0.276E-03 0.128E-01
DAV: 36 -0.242920844184E+04 -0.88271E-04 -0.37759E-06 1329 0.668E-03 0.131E-01
DAV: 37 -0.242920835367E+04 0.88164E-04 -0.17038E-04 2022 0.172E-02 0.166E-01
DAV: 38 -0.242920847232E+04 -0.11864E-03 -0.28801E-05 1635 0.838E-03 0.171E-01
DAV: 39 -0.242920843735E+04 0.34968E-04 -0.26357E-05 1833 0.732E-03 0.182E-01
DAV: 40 -0.242920799740E+04 0.43995E-03 -0.57085E-05 2139 0.357E-02 0.209E-01
DAV: 41 -0.242920764297E+04 0.35443E-03 -0.23212E-04 2058 0.356E-02 0.259E-01
DAV: 42 -0.242920771195E+04 -0.68976E-04 -0.15996E-04 1941 0.165E-02 0.227E-01
DAV: 43 -0.242920765512E+04 0.56827E-04 -0.55291E-06 1257 0.524E-03 0.231E-01
DAV: 44 -0.242920777791E+04 -0.12279E-03 -0.19536E-06 1464 0.885E-03 0.223E-01
DAV: 45 -0.242920781075E+04 -0.32833E-04 -0.34503E-06 1194 0.269E-03 0.221E-01
DAV: 46 -0.242920796858E+04 -0.15783E-03 -0.11457E-06 1473 0.972E-03 0.218E-01
DAV: 47 -0.242920829821E+04 -0.32963E-03 -0.36011E-05 1914 0.245E-02 0.206E-01
DAV: 48 -0.242920885304E+04 -0.55483E-03 -0.12969E-04 2274 0.472E-02 0.185E-01
DAV: 49 -0.242921023404E+04 -0.13810E-02 -0.63298E-04 2355 0.118E-01 0.160E-01
DAV: 50 -0.242921096078E+04 -0.72674E-03 -0.17403E-03 2049 0.520E-02 0.184E-01
DAV: 51 -0.242921120512E+04 -0.24434E-03 -0.28395E-04 2040 0.222E-02 0.198E-01
DAV: 52 -0.242921294235E+04 -0.17372E-02 -0.43003E-04 2283 0.895E-02 0.191E-01
DAV: 53 -0.242921276525E+04 0.17710E-03 -0.37468E-04 1896 0.174E-02 0.203E-01
DAV: 54 -0.242921282335E+04 -0.58102E-04 -0.22685E-05 1761 0.493E-03 0.201E-01
DAV: 55 -0.242921271710E+04 0.10625E-03 -0.42583E-06 1266 0.473E-03 0.202E-01
DAV: 56 -0.242921230680E+04 0.41030E-03 -0.23190E-05 1662 0.176E-02 0.200E-01
DAV: 57 -0.242921005749E+04 0.22493E-02 -0.95338E-04 2697 0.112E-01 0.167E-01
DAV: 58 -0.242920951419E+04 0.54330E-03 -0.17438E-03 2022 0.560E-02 0.139E-01
DAV: 59 -0.242920895111E+04 0.56308E-03 -0.30687E-04 2463 0.495E-02 0.125E-01
DAV: 60 -0.242920893452E+04 0.16587E-04 -0.45793E-04 1905 0.221E-02 0.102E-01
DAV: 61 -0.242920864432E+04 0.29020E-03 -0.15985E-05 1734 0.228E-02 0.101E-01
DAV: 62 -0.242920831071E+04 0.33361E-03 -0.18299E-04 2247 0.299E-02 0.948E-02
DAV: 63 -0.242920816139E+04 0.14932E-03 -0.13311E-04 2040 0.169E-02 0.927E-02
DAV: 64 -0.242920780383E+04 0.35756E-03 -0.15328E-05 1770 0.258E-02 0.101E-01
DAV: 65 -0.242920777133E+04 0.32499E-04 -0.57458E-05 1887 0.633E-03 0.990E-02
DAV: 66 -0.242920767976E+04 0.91569E-04 -0.54668E-07 1392 0.608E-03 0.102E-01
DAV: 67 -0.242920748676E+04 0.19300E-03 -0.97970E-06 1536 0.129E-02 0.109E-01
DAV: 68 -0.242920677783E+04 0.70893E-03 -0.92469E-05 2346 0.423E-02 0.138E-01
DAV: 69 -0.242920614492E+04 0.63292E-03 -0.23592E-04 2121 0.337E-02 0.163E-01
DAV: 70 -0.242920608431E+04 0.60601E-04 -0.16923E-04 1896 0.128E-02 0.158E-01
DAV: 71 -0.242920603507E+04 0.49245E-04 -0.23156E-06 1185 0.266E-03 0.160E-01
DAV: 72 -0.242920755826E+04 -0.15232E-02 -0.21682E-04 2499 0.887E-02 0.923E-02
DAV: 73 -0.242920795328E+04 -0.39502E-03 -0.70450E-04 1995 0.293E-02 0.951E-02
DAV: 74 -0.242920804822E+04 -0.94941E-04 -0.11322E-04 2031 0.121E-02 0.986E-02
DAV: 75 -0.242920821958E+04 -0.17136E-03 -0.64623E-06 1473 0.129E-02 0.949E-02
DAV: 76 -0.242920823135E+04 -0.11762E-04 -0.17725E-05 1437 0.355E-03 0.973E-02
DAV: 77 -0.242920805922E+04 0.17212E-03 -0.57481E-06 1491 0.133E-02 0.104E-01
DAV: 78 -0.242920805076E+04 0.84631E-05 -0.11810E-05 1311 0.280E-03
146 F= -.24292081E+04 E0= -.24292213E+04 d E =0.942922E-04
curvature: -0.81 expect dE=-0.367E-02 dE for cont linesearch -0.841E-03
ZBRENT: interpolating
opt : 0.4667 next Energy= -2429.208276 (dE=-0.131E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920818061E+04 -0.12138E-03 -0.19090E-02 1704 0.166E-01 0.123E-01
DAV: 2 -0.242920742917E+04 0.75144E-03 -0.30077E-03 2580 0.732E-02 0.112E-01
DAV: 3 -0.242920695554E+04 0.47363E-03 -0.14425E-03 2040 0.419E-02 0.101E-01
DAV: 4 -0.242920715062E+04 -0.19508E-03 -0.15920E-04 1977 0.164E-02 0.940E-02
DAV: 5 -0.242920815666E+04 -0.10060E-02 -0.61960E-04 2859 0.841E-02 0.763E-02
DAV: 6 -0.242920953230E+04 -0.13756E-02 -0.26128E-03 2463 0.127E-01 0.111E-01
DAV: 7 -0.242920984252E+04 -0.31022E-03 -0.22416E-03 1905 0.441E-02 0.154E-01
DAV: 8 -0.242920979719E+04 0.45329E-04 -0.37302E-05 1887 0.688E-03 0.146E-01
DAV: 9 -0.242920974924E+04 0.47947E-04 -0.12580E-04 1959 0.114E-02 0.127E-01
DAV: 10 -0.242920961088E+04 0.13836E-03 -0.23935E-05 1743 0.119E-02 0.135E-01
DAV: 11 -0.242920869491E+04 0.91597E-03 -0.14238E-03 2157 0.103E-01 0.244E-01
DAV: 12 -0.242920751749E+04 0.11774E-02 -0.16832E-03 2184 0.998E-02 0.348E-01
DAV: 13 -0.242920851898E+04 -0.10015E-02 -0.11028E-03 2094 0.829E-02 0.230E-01
DAV: 14 -0.242920956674E+04 -0.10478E-02 -0.17626E-03 2319 0.130E-01 0.119E-01
DAV: 15 -0.242921210043E+04 -0.25337E-02 -0.31172E-03 2220 0.164E-01 0.137E-01
DAV: 16 -0.242921243104E+04 -0.33062E-03 -0.27743E-03 1923 0.454E-02 0.150E-01
DAV: 17 -0.242921204217E+04 0.38888E-03 -0.23825E-05 1662 0.195E-02 0.143E-01
DAV: 18 -0.242921005986E+04 0.19823E-02 -0.62179E-04 2580 0.109E-01 0.113E-01
DAV: 19 -0.242920903029E+04 0.10296E-02 -0.17343E-03 2193 0.868E-02 0.110E-01
DAV: 20 -0.242920847435E+04 0.55594E-03 -0.11670E-03 2202 0.657E-02 0.113E-01
DAV: 21 -0.242920865394E+04 -0.17959E-03 -0.58262E-04 1959 0.249E-02 0.935E-02
DAV: 22 -0.242920867791E+04 -0.23966E-04 -0.17059E-05 1581 0.426E-03 0.937E-02
DAV: 23 -0.242920865726E+04 0.20651E-04 -0.17914E-06 1005 0.247E-03 0.931E-02
DAV: 24 -0.242920861771E+04 0.39554E-04 -0.70319E-07 1239 0.411E-03 0.959E-02
DAV: 25 -0.242920780668E+04 0.81102E-03 -0.14221E-04 2427 0.674E-02 0.137E-01
DAV: 26 -0.242920847339E+04 -0.66671E-03 -0.77468E-05 2274 0.538E-02 0.107E-01
DAV: 27 -0.242920808070E+04 0.39269E-03 0.32129E-06 1644 0.353E-02 0.124E-01
DAV: 28 -0.242920820749E+04 -0.12678E-03 -0.39040E-05 1851 0.114E-02 0.119E-01
DAV: 29 -0.242920820669E+04 0.79451E-06 -0.10962E-05 1095 0.322E-03
147 F= -.24292082E+04 E0= -.24292216E+04 d E =-.616404E-04
curvature: -0.22 expect dE=-0.384E-03 dE for cont linesearch -0.223E-04
ZBRENT: interpolating
opt : 0.3728 next Energy= -2429.208238 (dE=-0.925E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920824257E+04 -0.35081E-04 -0.24008E-03 1734 0.588E-02 0.120E-01
DAV: 2 -0.242920754257E+04 0.70000E-03 -0.18488E-03 2796 0.622E-02 0.104E-01
DAV: 3 -0.242920709666E+04 0.44591E-03 -0.11182E-03 2049 0.385E-02 0.970E-02
DAV: 4 -0.242920712674E+04 -0.30084E-04 -0.15743E-04 1878 0.130E-02 0.946E-02
DAV: 5 -0.242920720459E+04 -0.77847E-04 -0.25560E-05 1617 0.102E-02 0.918E-02
DAV: 6 -0.242920827392E+04 -0.10693E-02 -0.22604E-03 2409 0.885E-02 0.186E-01
DAV: 7 -0.242920948146E+04 -0.12075E-02 -0.24854E-03 2022 0.740E-02 0.346E-01
DAV: 8 -0.242921138330E+04 -0.19018E-02 -0.12865E-03 2751 0.893E-02 0.505E-01
DAV: 9 -0.242921462166E+04 -0.32384E-02 -0.30427E-03 2526 0.138E-01 0.664E-01
DAV: 10 -0.242921101483E+04 0.36068E-02 -0.24054E-03 2490 0.134E-01 0.525E-01
DAV: 11 -0.242921201360E+04 -0.99877E-03 -0.41939E-04 1950 0.384E-02 0.543E-01
DAV: 12 -0.242921231793E+04 -0.30433E-03 -0.18379E-04 2031 0.178E-02 0.564E-01
DAV: 13 -0.242921139800E+04 0.91993E-03 -0.99050E-05 2283 0.348E-02 0.524E-01
DAV: 14 -0.242920795029E+04 0.34477E-02 -0.35774E-03 2868 0.167E-01 0.364E-01
DAV: 15 -0.242920756530E+04 0.38499E-03 -0.41175E-03 2013 0.750E-02 0.294E-01
DAV: 16 -0.242920716322E+04 0.40208E-03 -0.32689E-04 2076 0.305E-02 0.279E-01
DAV: 17 -0.242920719691E+04 -0.33689E-04 -0.10092E-04 1860 0.104E-02 0.266E-01
DAV: 18 -0.242920724527E+04 -0.48362E-04 -0.16529E-06 1140 0.283E-03 0.268E-01
DAV: 19 -0.242920666894E+04 0.57633E-03 -0.20953E-05 1932 0.301E-02 0.276E-01
DAV: 20 -0.242920764179E+04 -0.97286E-03 -0.38696E-05 2112 0.563E-02 0.252E-01
DAV: 21 -0.242920768309E+04 -0.41296E-04 -0.95887E-05 1896 0.611E-03 0.253E-01
DAV: 22 -0.242920746135E+04 0.22174E-03 -0.16483E-04 1878 0.157E-02 0.199E-01
DAV: 23 -0.242920748825E+04 -0.26904E-04 -0.24083E-05 1572 0.567E-03 0.187E-01
DAV: 24 -0.242920776365E+04 -0.27539E-03 -0.37112E-05 1950 0.212E-02 0.156E-01
DAV: 25 -0.242920761558E+04 0.14806E-03 -0.80785E-06 1500 0.120E-02 0.166E-01
DAV: 26 -0.242920768298E+04 -0.67395E-04 -0.19570E-05 1581 0.692E-03 0.153E-01
DAV: 27 -0.242920840454E+04 -0.72156E-03 -0.15445E-04 2544 0.626E-02 0.132E-01
DAV: 28 -0.242920841218E+04 -0.76430E-05 -0.25435E-04 1896 0.121E-02 0.145E-01
DAV: 29 -0.242920848101E+04 -0.68827E-04 -0.57116E-06 1491 0.644E-03 0.146E-01
DAV: 30 -0.242920844961E+04 0.31405E-04 -0.25419E-06 1077 0.328E-03 0.148E-01
DAV: 31 -0.242920834965E+04 0.99955E-04 -0.93500E-07 1365 0.926E-03 0.148E-01
DAV: 32 -0.242920897061E+04 -0.62096E-03 -0.52018E-05 2220 0.594E-02 0.137E-01
DAV: 33 -0.242920911754E+04 -0.14693E-03 -0.22575E-04 1968 0.155E-02 0.140E-01
DAV: 34 -0.242920910226E+04 0.15282E-04 -0.22563E-05 1545 0.514E-03 0.143E-01
DAV: 35 -0.242920909646E+04 0.57984E-05 -0.11922E-06 1005 0.129E-03
148 F= -.24292091E+04 E0= -.24292203E+04 d E =-.951408E-03
curvature: -0.30 expect dE=-0.320E-03 dE for cont linesearch -0.206E-04
ZBRENT: interpolating
opt : 0.4150 next Energy= -2429.209106 (dE=-0.961E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920919082E+04 -0.88563E-04 -0.48536E-04 1905 0.273E-02 0.136E-01
DAV: 2 -0.242920858058E+04 0.61025E-03 -0.37982E-04 2670 0.550E-02 0.936E-02
DAV: 3 -0.242920738180E+04 0.11988E-02 -0.10866E-03 2445 0.983E-02 0.888E-02
DAV: 4 -0.242920803750E+04 -0.65570E-03 -0.99588E-04 2040 0.453E-02 0.832E-02
DAV: 5 -0.242920893325E+04 -0.89575E-03 -0.11852E-03 2868 0.101E-01 0.734E-02
DAV: 6 -0.242921104501E+04 -0.21118E-02 -0.44409E-03 2571 0.166E-01 0.146E-01
DAV: 7 -0.242921482749E+04 -0.37825E-02 -0.45890E-03 2373 0.176E-01 0.252E-01
DAV: 8 -0.242921106174E+04 0.37657E-02 -0.40909E-03 2139 0.166E-01 0.232E-01
DAV: 9 -0.242920991481E+04 0.11469E-02 -0.33030E-03 2220 0.848E-02 0.168E-01
DAV: 10 -0.242921056241E+04 -0.64759E-03 -0.59371E-04 2094 0.405E-02 0.158E-01
DAV: 11 -0.242920927433E+04 0.12881E-02 -0.14215E-04 2535 0.888E-02 0.136E-01
DAV: 12 -0.242920843447E+04 0.83986E-03 -0.14058E-03 2409 0.777E-02 0.112E-01
DAV: 13 -0.242920834280E+04 0.91670E-04 -0.98780E-04 2013 0.345E-02 0.893E-02
DAV: 14 -0.242920832998E+04 0.12817E-04 -0.32630E-05 1626 0.576E-03 0.883E-02
DAV: 15 -0.242920835157E+04 -0.21582E-04 -0.97162E-07 1041 0.235E-03 0.881E-02
DAV: 16 -0.242920835771E+04 -0.61443E-05 -0.12545E-05 1131 0.404E-03
149 F= -.24292084E+04 E0= -.24292213E+04 d E =-.212659E-03
curvature: -0.13 expect dE=-0.166E-03 dE for cont linesearch -0.133E-05
trial: gam= 0.60727 g(F)= 0.123E-02 g(S)= 0.000E+00 ort =-0.166E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.206E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920811022E+04 0.24134E-03 -0.11146E-02 1923 0.132E-01 0.114E-01
DAV: 2 -0.242920714912E+04 0.96110E-03 -0.23723E-03 2175 0.804E-02 0.106E-01
DAV: 3 -0.242920688537E+04 0.26375E-03 -0.10756E-03 2031 0.369E-02 0.108E-01
DAV: 4 -0.242920688714E+04 -0.17723E-05 -0.33685E-05 1599 0.574E-03
150 F= -.24292069E+04 E0= -.24292251E+04 d E =0.147057E-02
trial-energy change: 0.001471 1 .order -0.000193 -0.000259 -0.000127
step: 0.4487(harm= 0.4487) dis= 0.00055 next Energy= -2429.208612 (dE=-0.254E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920743862E+04 -0.55325E-03 -0.10185E-02 1914 0.126E-01 0.103E-01
DAV: 2 -0.242920610485E+04 0.13338E-02 -0.75143E-04 2148 0.615E-02 0.160E-01
DAV: 3 -0.242920689400E+04 -0.78915E-03 -0.37982E-04 2319 0.346E-02 0.145E-01
DAV: 4 -0.242920804317E+04 -0.11492E-02 -0.14440E-03 2742 0.824E-02 0.777E-02
DAV: 5 -0.242920904644E+04 -0.10033E-02 -0.19040E-03 2319 0.839E-02 0.924E-02
DAV: 6 -0.242920928976E+04 -0.24331E-03 -0.10618E-03 1968 0.332E-02 0.116E-01
DAV: 7 -0.242920931114E+04 -0.21380E-04 -0.17494E-05 1590 0.458E-03 0.114E-01
DAV: 8 -0.242920902749E+04 0.28364E-03 -0.54854E-05 2076 0.253E-02 0.134E-01
DAV: 9 -0.242920876024E+04 0.26726E-03 -0.99559E-05 2085 0.239E-02 0.147E-01
DAV: 10 -0.242920880025E+04 -0.40013E-04 -0.71031E-05 1869 0.913E-03 0.144E-01
DAV: 11 -0.242920948726E+04 -0.68701E-03 -0.74866E-05 2328 0.629E-02 0.127E-01
DAV: 12 -0.242921117107E+04 -0.16838E-02 -0.11068E-03 2454 0.136E-01 0.129E-01
DAV: 13 -0.242921010317E+04 0.10679E-02 -0.61155E-04 2148 0.788E-02 0.128E-01
DAV: 14 -0.242921097783E+04 -0.87466E-03 -0.13096E-04 2391 0.580E-02 0.150E-01
DAV: 15 -0.242920828448E+04 0.26933E-02 -0.15549E-03 3057 0.190E-01 0.110E-01
DAV: 16 -0.242920056208E+04 0.77224E-02 -0.10630E-02 2805 0.290E-01 0.380E-01
DAV: 17 -0.242919686316E+04 0.36989E-02 -0.11374E-02 2022 0.120E-01 0.452E-01
DAV: 18 -0.242920005098E+04 -0.31878E-02 -0.16157E-03 2058 0.606E-02 0.374E-01
DAV: 19 -0.242919153567E+04 0.85153E-02 -0.31366E-03 2373 0.119E-01 0.503E-01
DAV: 20 -0.242919186264E+04 -0.32698E-03 -0.46788E-04 1977 0.173E-02 0.493E-01
DAV: 21 -0.242919181815E+04 0.44495E-04 -0.28747E-05 1788 0.550E-03 0.494E-01
DAV: 22 -0.242919204629E+04 -0.22814E-03 -0.87675E-06 1104 0.462E-03 0.493E-01
DAV: 23 -0.242919514725E+04 -0.31010E-02 -0.75352E-04 2157 0.415E-02 0.462E-01
DAV: 24 -0.242919491571E+04 0.23154E-03 -0.15814E-04 1887 0.104E-02 0.473E-01
DAV: 25 -0.242919685999E+04 -0.19443E-02 -0.21979E-04 1941 0.270E-02 0.440E-01
DAV: 26 -0.242919615179E+04 0.70820E-03 -0.48378E-05 1545 0.130E-02 0.454E-01
DAV: 27 -0.242919568461E+04 0.46718E-03 -0.33899E-05 1860 0.821E-03 0.466E-01
DAV: 28 -0.242919678311E+04 -0.10985E-02 -0.15541E-04 2049 0.211E-02 0.453E-01
DAV: 29 -0.242919730054E+04 -0.51744E-03 -0.15456E-04 2004 0.148E-02 0.451E-01
DAV: 30 -0.242919734975E+04 -0.49210E-04 -0.14762E-05 1158 0.412E-03 0.450E-01
DAV: 31 -0.242919723051E+04 0.11924E-03 -0.19479E-06 960 0.201E-03 0.453E-01
DAV: 32 -0.242919775060E+04 -0.52009E-03 -0.15654E-05 1383 0.853E-03 0.442E-01
DAV: 33 -0.242919771152E+04 0.39083E-04 -0.24752E-05 1572 0.560E-03 0.448E-01
DAV: 34 -0.242919822102E+04 -0.50949E-03 -0.94277E-06 1446 0.809E-03 0.433E-01
DAV: 35 -0.242919576141E+04 0.24596E-02 -0.51907E-04 2544 0.469E-02 0.472E-01
DAV: 36 -0.242919560829E+04 0.15312E-03 -0.22473E-04 1896 0.126E-02 0.469E-01
DAV: 37 -0.242919470251E+04 0.90578E-03 -0.46649E-05 1518 0.128E-02 0.481E-01
DAV: 38 -0.242919298201E+04 0.17205E-02 -0.27156E-04 2085 0.255E-02 0.496E-01
DAV: 39 -0.242919221804E+04 0.76397E-03 -0.28137E-04 2013 0.195E-02 0.493E-01
DAV: 40 -0.242919241252E+04 -0.19448E-03 -0.35135E-05 1572 0.625E-03 0.493E-01
DAV: 41 -0.242919224562E+04 0.16690E-03 -0.37558E-06 987 0.263E-03 0.493E-01
DAV: 42 -0.242919245137E+04 -0.20575E-03 -0.50040E-06 969 0.381E-03 0.491E-01
DAV: 43 -0.242919383275E+04 -0.13814E-02 -0.22394E-04 2031 0.229E-02 0.479E-01
DAV: 44 -0.242919391318E+04 -0.80428E-04 -0.65310E-05 1860 0.743E-03 0.479E-01
DAV: 45 -0.242919391498E+04 -0.18036E-05 -0.17848E-06 1005 0.202E-03
151 F= -.24291939E+04 E0= -.24292343E+04 d E =0.144427E-01
curvature: -0.41 expect dE=-0.142E-01 dE for cont linesearch -0.254E-04
ZBRENT: interpolating
opt : 0.3625 next Energy= -2429.193930 (dE= 0.144E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919604213E+04 -0.21290E-02 -0.18188E-03 2049 0.589E-02 0.448E-01
DAV: 2 -0.242917981857E+04 0.16224E-01 -0.87960E-02 3030 0.290E-01 0.658E-01
DAV: 3 -0.242916780320E+04 0.12015E-01 -0.32962E-02 2112 0.154E-01 0.449E-01
DAV: 4 -0.242917482253E+04 -0.70193E-02 -0.35840E-03 2148 0.102E-01 0.411E-01
DAV: 5 -0.242917395566E+04 0.86687E-03 -0.98908E-04 2049 0.537E-02 0.464E-01
DAV: 6 -0.242919165407E+04 -0.17698E-01 -0.20176E-02 3102 0.373E-01 0.422E-01
DAV: 7 -0.242919685071E+04 -0.51966E-02 -0.21225E-02 2058 0.228E-01 0.416E-01
DAV: 8 -0.242920123079E+04 -0.43801E-02 -0.82635E-03 2382 0.154E-01 0.474E-01
DAV: 9 -0.242919940943E+04 0.18214E-02 -0.24457E-03 2022 0.688E-02 0.526E-01
DAV: 10 -0.242919704298E+04 0.23665E-02 -0.42244E-04 2301 0.603E-02 0.533E-01
DAV: 11 -0.242920180995E+04 -0.47670E-02 -0.37201E-04 2472 0.112E-01 0.522E-01
DAV: 12 -0.242920406070E+04 -0.22508E-02 -0.10854E-03 2328 0.686E-02 0.525E-01
DAV: 13 -0.242920540386E+04 -0.13432E-02 -0.83472E-04 2121 0.468E-02 0.539E-01
DAV: 14 -0.242920398696E+04 0.14169E-02 -0.29196E-04 2076 0.360E-02 0.548E-01
DAV: 15 -0.242921010057E+04 -0.61136E-02 -0.25344E-04 2661 0.131E-01 0.572E-01
DAV: 16 -0.242918386571E+04 0.26235E-01 -0.38485E-03 2949 0.535E-01 0.574E-01
DAV: 17 -0.242917641396E+04 0.74518E-02 -0.10435E-01 2364 0.410E-01 0.786E-01
DAV: 18 -0.242917141888E+04 0.49951E-02 -0.27752E-02 1959 0.150E-01 0.631E-01
DAV: 19 -0.242917220637E+04 -0.78749E-03 -0.11178E-02 2319 0.105E-01 0.485E-01
DAV: 20 -0.242917185200E+04 0.35437E-03 -0.30541E-03 1995 0.627E-02 0.563E-01
DAV: 21 -0.242917192294E+04 -0.70936E-04 -0.17092E-04 2004 0.139E-02 0.556E-01
DAV: 22 -0.242917211277E+04 -0.18983E-03 -0.94277E-05 1419 0.126E-02 0.542E-01
DAV: 23 -0.242917617483E+04 -0.40621E-02 -0.29819E-03 2229 0.123E-01 0.452E-01
DAV: 24 -0.242918436297E+04 -0.81881E-02 -0.13850E-02 2337 0.244E-01 0.344E-01
DAV: 25 -0.242919319555E+04 -0.88326E-02 -0.89718E-03 2382 0.236E-01 0.393E-01
DAV: 26 -0.242921345129E+04 -0.20256E-01 -0.90735E-03 2724 0.426E-01 0.498E-01
DAV: 27 -0.242923765193E+04 -0.24201E-01 -0.23089E-02 2193 0.406E-01 0.656E-01
DAV: 28 -0.242920188412E+04 0.35768E-01 -0.18636E-02 2166 0.544E-01 0.632E-01
DAV: 29 -0.242919383026E+04 0.80539E-02 -0.27813E-02 2301 0.240E-01 0.608E-01
DAV: 30 -0.242919763478E+04 -0.38045E-02 -0.14585E-02 2076 0.141E-01 0.512E-01
DAV: 31 -0.242916991384E+04 0.27721E-01 -0.27122E-02 2832 0.647E-01 0.628E-01
DAV: 32 -0.242916092336E+04 0.89905E-02 -0.39128E-02 2031 0.242E-01 0.570E-01
DAV: 33 -0.242915830760E+04 0.26158E-02 -0.80671E-03 2067 0.116E-01 0.573E-01
DAV: 34 -0.242915137977E+04 0.69278E-02 -0.79184E-03 2706 0.164E-01 0.753E-01
DAV: 35 -0.242915108074E+04 0.29903E-03 -0.17298E-03 1932 0.354E-02 0.742E-01
DAV: 36 -0.242914812966E+04 0.29511E-02 -0.41110E-04 1932 0.379E-02 0.716E-01
DAV: 37 -0.242914748626E+04 0.64339E-03 -0.15022E-04 2013 0.150E-02 0.709E-01
DAV: 38 -0.242914825203E+04 -0.76577E-03 -0.44591E-04 2031 0.292E-02 0.671E-01
DAV: 39 -0.242915116126E+04 -0.29092E-02 -0.44137E-04 2364 0.531E-02 0.649E-01
DAV: 40 -0.242916675021E+04 -0.15589E-01 -0.26534E-02 2967 0.360E-01 0.409E-01
DAV: 41 -0.242917000469E+04 -0.32545E-02 -0.12935E-02 1932 0.105E-01 0.489E-01
DAV: 42 -0.242917081846E+04 -0.81377E-03 -0.29872E-04 2130 0.249E-02 0.484E-01
DAV: 43 -0.242917164675E+04 -0.82829E-03 -0.84576E-05 2067 0.216E-02 0.480E-01
DAV: 44 -0.242917437405E+04 -0.27273E-02 -0.24588E-04 2643 0.629E-02 0.480E-01
DAV: 45 -0.242918149643E+04 -0.71224E-02 -0.34893E-03 2940 0.182E-01 0.517E-01
DAV: 46 -0.242918239980E+04 -0.90338E-03 -0.43514E-03 1923 0.642E-02 0.588E-01
DAV: 47 -0.242918639063E+04 -0.39908E-02 -0.81577E-04 2688 0.108E-01 0.589E-01
DAV: 48 -0.242918630075E+04 0.89875E-04 -0.16484E-03 2031 0.371E-02 0.610E-01
DAV: 49 -0.242918720760E+04 -0.90685E-03 -0.17243E-04 2049 0.279E-02 0.606E-01
DAV: 50 -0.242918852716E+04 -0.13196E-02 -0.19332E-04 2409 0.356E-02 0.617E-01
DAV: 51 -0.242918856726E+04 -0.40098E-04 -0.16832E-04 1896 0.132E-02 0.632E-01
DAV: 52 -0.242918848678E+04 0.80481E-04 -0.48123E-04 1581 0.253E-02 0.642E-01
DAV: 53 -0.242918792687E+04 0.55991E-03 -0.31552E-04 2103 0.304E-02 0.655E-01
DAV: 54 -0.242918804212E+04 -0.11526E-03 -0.81910E-05 1851 0.970E-03 0.647E-01
DAV: 55 -0.242918718285E+04 0.85928E-03 -0.31517E-04 2022 0.322E-02 0.655E-01
DAV: 56 -0.242918589978E+04 0.12831E-02 -0.15030E-04 2247 0.336E-02 0.651E-01
DAV: 57 -0.242918602490E+04 -0.12512E-03 -0.30887E-03 2400 0.530E-02 0.612E-01
DAV: 58 -0.242918585750E+04 0.16740E-03 -0.17258E-04 1905 0.174E-02 0.623E-01
DAV: 59 -0.242918362155E+04 0.22360E-02 -0.27843E-04 2454 0.689E-02 0.639E-01
DAV: 60 -0.242918354317E+04 0.78374E-04 -0.35232E-04 1941 0.160E-02 0.626E-01
DAV: 61 -0.242918395237E+04 -0.40920E-03 -0.61904E-06 1419 0.119E-02 0.622E-01
DAV: 62 -0.242917898692E+04 0.49654E-02 -0.34105E-04 2778 0.114E-01 0.603E-01
DAV: 63 -0.242917862834E+04 0.35858E-03 -0.16603E-03 1941 0.387E-02 0.552E-01
DAV: 64 -0.242917862649E+04 0.18472E-05 -0.56693E-05 2076 0.822E-03
152 F= -.24291786E+04 E0= -.24292282E+04 d E =0.297312E-01
curvature: -0.25 expect dE=-0.895E-02 dE for cont linesearch -0.631E-05
trial: gam=27.44886 g(F)= 0.360E-01 g(S)= 0.000E+00 ort = 0.229E-03 (trialstep = 0.329E-03)
search vector abs. value= 0.160E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917900875E+04 -0.38041E-03 -0.15233E-05 1464 0.103E-02 0.549E-01
DAV: 2 -0.242916428839E+04 0.14720E-01 -0.27469E-02 2877 0.319E-01 0.472E-01
DAV: 3 -0.242915526164E+04 0.90268E-02 -0.24589E-02 2085 0.217E-01 0.410E-01
DAV: 4 -0.242914874404E+04 0.65176E-02 -0.73725E-03 2022 0.134E-01 0.379E-01
DAV: 5 -0.242914544414E+04 0.32999E-02 -0.22024E-03 2040 0.722E-02 0.374E-01
DAV: 6 -0.242913750840E+04 0.79357E-02 -0.16660E-03 2445 0.123E-01 0.383E-01
DAV: 7 -0.242914633758E+04 -0.88292E-02 -0.13988E-03 2256 0.130E-01 0.401E-01
DAV: 8 -0.242914043093E+04 0.59066E-02 0.10482E-04 2274 0.920E-02 0.413E-01
DAV: 9 -0.242914012180E+04 0.30913E-03 -0.58352E-04 2004 0.224E-02 0.407E-01
DAV: 10 -0.242912496690E+04 0.15155E-01 -0.77689E-03 3012 0.335E-01 0.230E-01
DAV: 11 -0.242912710194E+04 -0.21350E-02 -0.34565E-02 2373 0.314E-01 0.483E-01
DAV: 12 -0.242913357176E+04 -0.64698E-02 -0.23389E-02 2049 0.178E-01 0.722E-01
DAV: 13 -0.242912306978E+04 0.10502E-01 -0.22801E-02 2319 0.195E-01 0.361E-01
DAV: 14 -0.242912448756E+04 -0.14178E-02 -0.34424E-02 2454 0.259E-01 0.257E-01
DAV: 15 -0.242912233182E+04 0.21557E-02 -0.21743E-02 2112 0.218E-01 0.171E-01
DAV: 16 -0.242912299602E+04 -0.66421E-03 -0.12880E-02 2166 0.144E-01 0.198E-01
DAV: 17 -0.242912182539E+04 0.11706E-02 -0.22723E-03 2166 0.731E-02 0.928E-02
DAV: 18 -0.242912203508E+04 -0.20968E-03 -0.58684E-04 1923 0.266E-02 0.108E-01
DAV: 19 -0.242912170022E+04 0.33485E-03 -0.56478E-04 2220 0.340E-02 0.511E-02
DAV: 20 -0.242912169749E+04 0.27345E-05 -0.24594E-04 2094 0.221E-02 0.418E-02
DAV: 21 -0.242912186483E+04 -0.16734E-03 -0.39693E-04 2085 0.267E-02 0.775E-02
DAV: 22 -0.242912162974E+04 0.23509E-03 -0.52824E-04 2139 0.413E-02 0.130E-02
DAV: 23 -0.242912168152E+04 -0.51779E-04 -0.30384E-04 2085 0.234E-02 0.382E-02
DAV: 24 -0.242912165459E+04 0.26922E-04 -0.74674E-05 1950 0.106E-02 0.270E-02
DAV: 25 -0.242912164891E+04 0.56839E-05 -0.12786E-05 1113 0.446E-03
153 F= -.24291216E+04 E0= -.24292119E+04 d E =0.569776E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.056978 1 .order -0.000014 -0.000014 -0.000015
step: 0.0013(harm= 0.0013) dis= 0.00004 next Energy= -2429.178691 (dE=-0.641E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912168300E+04 -0.28408E-04 -0.18961E-04 1995 0.180E-02 0.796E-03
DAV: 2 -0.242912168506E+04 -0.20564E-05 -0.30051E-05 1392 0.621E-03
154 F= -.24291217E+04 E0= -.24292119E+04 d E =0.569414E-01
curvature: -0.04 expect dE=-0.226E-02 dE for cont linesearch -0.471E-04
ZBRENT: increasing intervall
opt : 0.0033 next Energy= -2429.121770 (dE= 0.569E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912176790E+04 -0.84901E-04 -0.65574E-04 1734 0.308E-02 0.111E-02
DAV: 2 -0.242912176913E+04 -0.12256E-05 -0.28511E-05 1338 0.559E-03
155 F= -.24291218E+04 E0= -.24292120E+04 d E =0.568574E-01
curvature: -0.07 expect dE=-0.406E-02 dE for cont linesearch -0.707E-04
ZBRENT: increasing intervall
opt : 0.0072 next Energy= -2429.121913 (dE= 0.567E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912191151E+04 -0.14360E-03 -0.26362E-03 1734 0.616E-02 0.213E-02
DAV: 2 -0.242912191727E+04 -0.57667E-05 -0.11385E-04 2031 0.108E-02 0.175E-02
DAV: 3 -0.242912191426E+04 0.30156E-05 -0.43788E-05 1140 0.516E-03
156 F= -.24291219E+04 E0= -.24292121E+04 d E =0.567122E-01
curvature: -0.14 expect dE=-0.816E-02 dE for cont linesearch -0.102E-03
ZBRENT: increasing intervall
opt : 0.0151 next Energy= -2429.122133 (dE= 0.565E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912210588E+04 -0.18860E-03 -0.10374E-02 1716 0.122E-01 0.400E-02
DAV: 2 -0.242912212452E+04 -0.18644E-04 -0.37738E-04 2085 0.210E-02 0.229E-02
DAV: 3 -0.242912211625E+04 0.82693E-05 -0.91285E-05 1518 0.889E-03
157 F= -.24291221E+04 E0= -.24292124E+04 d E =0.565102E-01
curvature: -0.30 expect dE=-0.174E-01 dE for cont linesearch -0.776E-04
ZBRENT: increasing intervall
opt : 0.0310 next Energy= -2429.122220 (dE= 0.564E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912211911E+04 0.54071E-05 -0.41428E-02 1716 0.245E-01 0.776E-02
DAV: 2 -0.242912219592E+04 -0.76803E-04 -0.14060E-03 2067 0.403E-02 0.424E-02
DAV: 3 -0.242912217382E+04 0.22096E-04 -0.34781E-04 2112 0.161E-02 0.333E-02
DAV: 4 -0.242912216008E+04 0.13744E-04 -0.99832E-05 1509 0.895E-03 0.192E-02
DAV: 5 -0.242912215871E+04 0.13705E-05 -0.49642E-05 1356 0.738E-03
158 F= -.24291222E+04 E0= -.24292124E+04 d E =0.564678E-01
curvature: -0.40 expect dE=-0.236E-01 dE for cont linesearch -0.305E-04
trial: gam= 0.87165 g(F)= 0.585E-01 g(S)= 0.000E+00 ort =-0.110E-01 (trialstep = 0.645E-02)
search vector abs. value= 0.126E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912242985E+04 -0.26977E-03 -0.52198E-03 1734 0.868E-02 0.284E-02
DAV: 2 -0.242912244076E+04 -0.10906E-04 -0.18772E-04 2085 0.149E-02 0.154E-02
DAV: 3 -0.242912243745E+04 0.33026E-05 -0.46549E-05 1293 0.640E-03
159 F= -.24291224E+04 E0= -.24292127E+04 d E =-.278746E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000279 1 .order -0.000288 -0.000316 -0.000261
step: 0.0258(harm= 0.0370) dis= 0.00077 next Energy= -2429.123064 (dE=-0.906E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912287963E+04 -0.43887E-03 -0.48065E-02 1716 0.263E-01 0.850E-02
DAV: 2 -0.242912297443E+04 -0.94809E-04 -0.17617E-03 2076 0.452E-02 0.461E-02
DAV: 3 -0.242912294193E+04 0.32502E-04 -0.42346E-04 2121 0.187E-02 0.305E-02
DAV: 4 -0.242912292646E+04 0.15474E-04 -0.84390E-05 1581 0.889E-03 0.149E-02
DAV: 5 -0.242912292553E+04 0.93010E-06 -0.41473E-05 1473 0.752E-03
160 F= -.24291229E+04 E0= -.24292130E+04 d E =-.766821E-03
curvature: -0.41 expect dE=-0.243E-01 dE for cont linesearch -0.471E-04
ZBRENT: extrapolating
opt : 0.0340 next Energy= -2429.122974 (dE=-0.816E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912296050E+04 -0.34047E-04 -0.85327E-03 1734 0.111E-01 0.363E-02
DAV: 2 -0.242912297943E+04 -0.18928E-04 -0.31044E-04 2085 0.194E-02 0.201E-02
DAV: 3 -0.242912297388E+04 0.55563E-05 -0.74221E-05 1455 0.873E-03
161 F= -.24291230E+04 E0= -.24292131E+04 d E =-.815169E-03
curvature: -0.43 expect dE=-0.260E-01 dE for cont linesearch -0.123E-05
trial: gam= 0.06690 g(F)= 0.606E-01 g(S)= 0.000E+00 ort = 0.190E-02 (trialstep = 0.120E-01)
search vector abs. value= 0.665E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912368416E+04 -0.70473E-03 -0.10029E-03 1770 0.382E-02 0.168E-02
DAV: 2 -0.242912368695E+04 -0.27902E-05 -0.74844E-05 1680 0.900E-03
162 F= -.24291237E+04 E0= -.24292137E+04 d E =-.713078E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000713 1 .order -0.000715 -0.000727 -0.000703
step: 0.0478(harm= 0.3727) dis= 0.00064 next Energy= -2429.134298 (dE=-0.113E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912568690E+04 -0.20027E-02 -0.89118E-03 1716 0.114E-01 0.436E-02
DAV: 2 -0.242912569935E+04 -0.12447E-04 -0.35211E-04 2076 0.212E-02 0.233E-02
DAV: 3 -0.242912569171E+04 0.76387E-05 -0.10182E-04 1527 0.960E-03 0.178E-02
DAV: 4 -0.242912568590E+04 0.58045E-05 -0.37189E-05 1257 0.640E-03
163 F= -.24291257E+04 E0= -.24292155E+04 d E =-.271203E-02
curvature: -0.04 expect dE=-0.182E-02 dE for cont linesearch -0.165E-02
ZBRENT: increasing intervall
opt : 0.1196 next Energy= -2429.129130 (dE=-0.616E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912904086E+04 -0.33492E-02 -0.35058E-02 1704 0.226E-01 0.826E-02
DAV: 2 -0.242912910266E+04 -0.61792E-04 -0.13202E-03 2067 0.421E-02 0.414E-02
DAV: 3 -0.242912907692E+04 0.25732E-04 -0.29836E-04 2130 0.182E-02 0.302E-02
DAV: 4 -0.242912905760E+04 0.19323E-04 -0.93297E-05 1842 0.106E-02 0.147E-02
DAV: 5 -0.242912905145E+04 0.61550E-05 -0.31950E-05 1464 0.872E-03
164 F= -.24291291E+04 E0= -.24292183E+04 d E =-.607757E-02
curvature: -0.08 expect dE=-0.236E-02 dE for cont linesearch -0.206E-02
ZBRENT: increasing intervall
opt : 0.2631 next Energy= -2429.133250 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913316170E+04 -0.41041E-02 -0.14130E-01 1716 0.455E-01 0.165E-01
DAV: 2 -0.242913343805E+04 -0.27635E-03 -0.56651E-03 2067 0.871E-02 0.880E-02
DAV: 3 -0.242913332992E+04 0.10813E-03 -0.13439E-03 2112 0.397E-02 0.678E-02
DAV: 4 -0.242913325502E+04 0.74902E-04 -0.46299E-04 2085 0.225E-02 0.440E-02
DAV: 5 -0.242913322993E+04 0.25091E-04 -0.29478E-04 2148 0.167E-02 0.342E-02
DAV: 6 -0.242913320485E+04 0.25075E-04 -0.10400E-04 1860 0.130E-02 0.122E-02
DAV: 7 -0.242913320070E+04 0.41533E-05 -0.33599E-05 1599 0.795E-03
165 F= -.24291332E+04 E0= -.24292209E+04 d E =-.102268E-01
curvature: -0.16 expect dE=-0.178E-02 dE for cont linesearch -0.720E-03
ZBRENT: increasing intervall
opt : 0.5502 next Energy= -2429.131160 (dE=-0.819E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913079922E+04 0.24056E-02 -0.56677E-01 1704 0.911E-01 0.330E-01
DAV: 2 -0.242913188483E+04 -0.10856E-02 -0.23032E-02 2076 0.175E-01 0.179E-01
DAV: 3 -0.242913146483E+04 0.41999E-03 -0.53857E-03 2157 0.805E-02 0.149E-01
DAV: 4 -0.242913114770E+04 0.31713E-03 -0.24768E-03 2148 0.467E-02 0.100E-01
DAV: 5 -0.242913099856E+04 0.14914E-03 -0.13528E-03 2148 0.342E-02 0.641E-02
DAV: 6 -0.242913089118E+04 0.10738E-03 -0.44568E-04 2040 0.280E-02 0.284E-02
DAV: 7 -0.242913086738E+04 0.23806E-04 -0.19602E-04 2076 0.170E-02 0.217E-02
DAV: 8 -0.242913084295E+04 0.24428E-04 -0.41109E-05 1644 0.128E-02 0.143E-02
DAV: 9 -0.242913082018E+04 0.22774E-04 -0.25862E-05 1608 0.146E-02 0.814E-03
DAV: 10 -0.242913081268E+04 0.74919E-05 -0.35703E-05 1842 0.112E-02
166 F= -.24291308E+04 E0= -.24292143E+04 d E =-.783881E-02
curvature: 0.46 expect dE= 0.214E-01 dE for cont linesearch 0.756E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3613 next Energy= -2429.134040 (dE=-0.111E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913390297E+04 -0.30828E-02 -0.24549E-01 1704 0.599E-01 0.217E-01
DAV: 2 -0.242913439610E+04 -0.49313E-03 -0.94216E-03 2076 0.114E-01 0.118E-01
DAV: 3 -0.242913423699E+04 0.15911E-03 -0.22672E-03 2229 0.527E-02 0.102E-01
DAV: 4 -0.242913409520E+04 0.14179E-03 -0.97300E-04 2130 0.302E-02 0.627E-02
DAV: 5 -0.242913404569E+04 0.49508E-04 -0.57195E-04 2121 0.218E-02 0.406E-02
DAV: 6 -0.242913401169E+04 0.34005E-04 -0.18199E-04 2031 0.162E-02 0.175E-02
DAV: 7 -0.242913400561E+04 0.60756E-05 -0.64019E-05 1887 0.936E-03
167 F= -.24291340E+04 E0= -.24292197E+04 d E =-.110317E-01
curvature: -0.05 expect dE=-0.648E-03 dE for cont linesearch -0.762E-06
trial: gam= 0.22260 g(F)= 0.126E-01 g(S)= 0.000E+00 ort =-0.992E-03 (trialstep = 0.818E-01)
search vector abs. value= 0.154E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913492273E+04 -0.91105E-03 -0.11743E-02 1716 0.132E-01 0.400E-02
DAV: 2 -0.242913494339E+04 -0.20659E-04 -0.34366E-04 2076 0.223E-02 0.278E-02
DAV: 3 -0.242913493340E+04 0.99953E-05 -0.85964E-05 1644 0.104E-02
168 F= -.24291349E+04 E0= -.24292208E+04 d E =-.927788E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000928 1 .order -0.000947 -0.001010 -0.000884
step: 0.3273(harm= 0.6549) dis= 0.00204 next Energy= -2429.138048 (dE=-0.404E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913680182E+04 -0.18584E-02 -0.10514E-01 1704 0.393E-01 0.119E-01
DAV: 2 -0.242913700445E+04 -0.20263E-03 -0.32582E-03 2076 0.659E-02 0.853E-02
DAV: 3 -0.242913689546E+04 0.10898E-03 -0.74864E-04 2130 0.294E-02 0.524E-02
DAV: 4 -0.242913685720E+04 0.38264E-04 -0.21341E-04 2094 0.157E-02 0.348E-02
DAV: 5 -0.242913684725E+04 0.99505E-05 -0.20005E-04 2013 0.114E-02 0.284E-02
DAV: 6 -0.242913683399E+04 0.13262E-04 -0.60338E-05 1644 0.914E-03 0.787E-03
DAV: 7 -0.242913683284E+04 0.11496E-05 -0.16449E-05 1455 0.595E-03
169 F= -.24291368E+04 E0= -.24292231E+04 d E =-.282723E-02
curvature: -0.28 expect dE=-0.137E-02 dE for cont linesearch -0.477E-03
ZBRENT: increasing intervall
opt : 0.8183 next Energy= -2429.136603 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913641301E+04 0.42098E-03 -0.42314E-01 1704 0.789E-01 0.234E-01
DAV: 2 -0.242913737762E+04 -0.96461E-03 -0.13151E-02 2076 0.132E-01 0.172E-01
DAV: 3 -0.242913698133E+04 0.39629E-03 -0.30451E-03 2193 0.606E-02 0.119E-01
DAV: 4 -0.242913682761E+04 0.15372E-03 -0.13172E-03 2139 0.312E-02 0.746E-02
DAV: 5 -0.242913677219E+04 0.55420E-04 -0.71997E-04 2112 0.208E-02 0.438E-02
DAV: 6 -0.242913674339E+04 0.28800E-04 -0.16334E-04 2013 0.151E-02 0.148E-02
DAV: 7 -0.242913674077E+04 0.26199E-05 -0.41170E-05 1950 0.952E-03
170 F= -.24291367E+04 E0= -.24292233E+04 d E =-.273516E-02
curvature: 0.13 expect dE= 0.246E-02 dE for cont linesearch 0.255E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5665 next Energy= -2429.137451 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913734376E+04 -0.60038E-03 -0.11118E-01 1704 0.404E-01 0.118E-01
DAV: 2 -0.242913759174E+04 -0.24797E-03 -0.33091E-03 2076 0.671E-02 0.898E-02
DAV: 3 -0.242913748920E+04 0.10254E-03 -0.82171E-04 2202 0.308E-02 0.610E-02
DAV: 4 -0.242913744731E+04 0.41885E-04 -0.29574E-04 2058 0.155E-02 0.357E-02
DAV: 5 -0.242913743729E+04 0.10022E-04 -0.18772E-04 1779 0.103E-02 0.233E-02
DAV: 6 -0.242913743138E+04 0.59141E-05 -0.47090E-05 1572 0.683E-03
171 F= -.24291374E+04 E0= -.24292240E+04 d E =-.342577E-02
curvature: -0.32 expect dE=-0.264E-02 dE for cont linesearch -0.217E-06
trial: gam= 0.64755 g(F)= 0.820E-02 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913864043E+04 -0.12031E-02 -0.55349E-02 1704 0.285E-01 0.691E-02
DAV: 2 -0.242913874701E+04 -0.10658E-03 -0.14802E-03 2058 0.424E-02 0.405E-02
DAV: 3 -0.242913872394E+04 0.23071E-04 -0.20848E-04 2076 0.149E-02 0.276E-02
DAV: 4 -0.242913871163E+04 0.12312E-04 -0.43762E-05 1428 0.741E-03 0.142E-02
DAV: 5 -0.242913871095E+04 0.67221E-06 -0.38572E-05 1455 0.714E-03
172 F= -.24291387E+04 E0= -.24292252E+04 d E =-.127958E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001280 1 .order -0.001284 -0.001454 -0.001114
step: 0.7150(harm= 0.7631) dis= 0.00489 next Energy= -2429.140536 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913984571E+04 -0.11341E-02 -0.49708E-01 1704 0.853E-01 0.209E-01
DAV: 2 -0.242914080588E+04 -0.96017E-03 -0.13526E-02 2058 0.127E-01 0.123E-01
DAV: 3 -0.242914059426E+04 0.21163E-03 -0.20645E-03 2112 0.451E-02 0.838E-02
DAV: 4 -0.242914048552E+04 0.10874E-03 -0.43655E-04 2031 0.219E-02 0.413E-02
DAV: 5 -0.242914046256E+04 0.22958E-04 -0.22400E-04 2067 0.195E-02 0.252E-02
DAV: 6 -0.242914045678E+04 0.57748E-05 -0.10551E-04 2022 0.107E-02 0.154E-02
DAV: 7 -0.242914045485E+04 0.19349E-05 -0.31839E-05 1221 0.605E-03
173 F= -.24291405E+04 E0= -.24292266E+04 d E =-.302347E-02
curvature: -0.68 expect dE=-0.432E-02 dE for cont linesearch -0.664E-05
trial: gam= 0.72262 g(F)= 0.638E-02 g(S)= 0.000E+00 ort = 0.377E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914170699E+04 -0.12502E-02 -0.13856E-01 1704 0.439E-01 0.967E-02
DAV: 2 -0.242914197025E+04 -0.26326E-03 -0.33601E-03 2049 0.626E-02 0.478E-02
DAV: 3 -0.242914193830E+04 0.31952E-04 -0.14758E-04 2103 0.140E-02 0.335E-02
DAV: 4 -0.242914193245E+04 0.58467E-05 -0.16382E-04 2004 0.113E-02 0.286E-02
DAV: 5 -0.242914192478E+04 0.76734E-05 -0.12961E-04 1797 0.931E-03 0.185E-02
DAV: 6 -0.242914192185E+04 0.29241E-05 -0.31432E-05 1194 0.549E-03
174 F= -.24291419E+04 E0= -.24292278E+04 d E =-.146700E-02
trial-energy change: -0.001467 1 .order -0.001476 -0.001903 -0.001050
step: 0.6377(harm= 0.6377) dis= 0.00383 next Energy= -2429.142577 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914222025E+04 -0.29548E-03 -0.20940E-01 1704 0.540E-01 0.120E-01
DAV: 2 -0.242914261942E+04 -0.39916E-03 -0.50620E-03 2040 0.772E-02 0.581E-02
DAV: 3 -0.242914257153E+04 0.47883E-04 -0.16502E-04 2103 0.170E-02 0.386E-02
DAV: 4 -0.242914256787E+04 0.36589E-05 -0.16615E-04 2103 0.144E-02 0.375E-02
DAV: 5 -0.242914255168E+04 0.16195E-04 -0.13530E-04 1977 0.124E-02 0.214E-02
DAV: 6 -0.242914254859E+04 0.30917E-05 -0.65175E-05 1410 0.652E-03
175 F= -.24291425E+04 E0= -.24292281E+04 d E =-.209374E-02
curvature: -0.70 expect dE=-0.306E-02 dE for cont linesearch -0.870E-07
trial: gam= 0.76757 g(F)= 0.440E-02 g(S)= 0.000E+00 ort =-0.426E-04 (trialstep = 0.356E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914347386E+04 -0.92219E-03 -0.16979E-01 1704 0.489E-01 0.102E-01
DAV: 2 -0.242914380626E+04 -0.33239E-03 -0.41332E-03 2031 0.694E-02 0.601E-02
DAV: 3 -0.242914378187E+04 0.24385E-04 -0.55319E-04 2220 0.185E-02 0.519E-02
DAV: 4 -0.242914375582E+04 0.26050E-04 -0.28328E-04 1905 0.120E-02 0.325E-02
DAV: 5 -0.242914375506E+04 0.75730E-06 -0.13512E-04 1878 0.113E-02 0.269E-02
DAV: 6 -0.242914374522E+04 0.98406E-05 -0.50279E-05 1527 0.792E-03
176 F= -.24291437E+04 E0= -.24292295E+04 d E =-.119664E-02
trial-energy change: -0.001197 1 .order -0.001212 -0.001558 -0.000866
step: 0.8024(harm= 0.8024) dis= 0.00555 next Energy= -2429.144303 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914382535E+04 -0.70286E-04 -0.26599E-01 1704 0.612E-01 0.128E-01
DAV: 2 -0.242914434807E+04 -0.52272E-03 -0.65205E-03 2040 0.873E-02 0.760E-02
DAV: 3 -0.242914431060E+04 0.37470E-04 -0.92518E-04 2220 0.236E-02 0.664E-02
DAV: 4 -0.242914426681E+04 0.43788E-04 -0.45526E-04 2175 0.152E-02 0.406E-02
DAV: 5 -0.242914426498E+04 0.18390E-05 -0.21103E-04 2031 0.142E-02 0.343E-02
DAV: 6 -0.242914424819E+04 0.16784E-04 -0.82771E-05 1896 0.101E-02 0.904E-03
DAV: 7 -0.242914424833E+04 -0.13555E-06 -0.14749E-05 1140 0.487E-03
177 F= -.24291442E+04 E0= -.24292302E+04 d E =-.169974E-02
curvature: -1.18 expect dE=-0.627E-02 dE for cont linesearch -0.116E-05
trial: gam= 1.14970 g(F)= 0.530E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.221E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914512682E+04 -0.87863E-03 -0.15258E-01 1704 0.459E-01 0.927E-02
DAV: 2 -0.242914540948E+04 -0.28266E-03 -0.34133E-03 2031 0.623E-02 0.490E-02
DAV: 3 -0.242914538673E+04 0.22754E-04 -0.21065E-04 2085 0.147E-02 0.370E-02
DAV: 4 -0.242914537341E+04 0.13314E-04 -0.13821E-04 1689 0.100E-02 0.255E-02
DAV: 5 -0.242914537245E+04 0.96406E-06 -0.12248E-04 1887 0.995E-03 0.237E-02
DAV: 6 -0.242914536648E+04 0.59694E-05 -0.49150E-05 1257 0.619E-03
178 F= -.24291454E+04 E0= -.24292313E+04 d E =-.111815E-02
trial-energy change: -0.001118 1 .order -0.001118 -0.001345 -0.000891
step: 0.7702(harm= 0.7702) dis= 0.00651 next Energy= -2429.146239 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914531159E+04 0.60853E-04 -0.58640E-01 1704 0.900E-01 0.182E-01
DAV: 2 -0.242914638516E+04 -0.10736E-02 -0.13059E-02 2040 0.122E-01 0.955E-02
DAV: 3 -0.242914629643E+04 0.88723E-04 -0.81341E-04 2103 0.292E-02 0.727E-02
DAV: 4 -0.242914624658E+04 0.49856E-04 -0.57544E-04 2157 0.200E-02 0.524E-02
DAV: 5 -0.242914623708E+04 0.95017E-05 -0.50260E-04 2139 0.200E-02 0.483E-02
DAV: 6 -0.242914621069E+04 0.26386E-04 -0.20057E-04 2076 0.131E-02 0.149E-02
DAV: 7 -0.242914621108E+04 -0.38750E-06 -0.30215E-05 1428 0.586E-03
179 F= -.24291462E+04 E0= -.24292318E+04 d E =-.196275E-02
curvature: -1.64 expect dE=-0.784E-02 dE for cont linesearch -0.760E-06
trial: gam= 0.86379 g(F)= 0.476E-02 g(S)= 0.000E+00 ort =-0.101E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914705629E+04 -0.84560E-03 -0.27448E-01 1704 0.615E-01 0.131E-01
DAV: 2 -0.242914758979E+04 -0.53350E-03 -0.64799E-03 2031 0.867E-02 0.787E-02
DAV: 3 -0.242914753592E+04 0.53872E-04 -0.56303E-04 2112 0.261E-02 0.605E-02
DAV: 4 -0.242914748774E+04 0.48183E-04 -0.18427E-04 2049 0.153E-02 0.351E-02
DAV: 5 -0.242914749638E+04 -0.86412E-05 -0.27997E-04 2094 0.142E-02 0.460E-02
DAV: 6 -0.242914747356E+04 0.22819E-04 -0.18992E-04 1761 0.963E-03 0.103E-02
DAV: 7 -0.242914747583E+04 -0.22663E-05 -0.17891E-05 1212 0.442E-03
180 F= -.24291475E+04 E0= -.24292326E+04 d E =-.126475E-02
trial-energy change: -0.001265 1 .order -0.001267 -0.001694 -0.000840
step: 0.7187(harm= 0.7187) dis= 0.00559 next Energy= -2429.147892 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914747986E+04 -0.63034E-05 -0.26593E-01 1704 0.605E-01 0.130E-01
DAV: 2 -0.242914799719E+04 -0.51732E-03 -0.62900E-03 2040 0.856E-02 0.778E-02
DAV: 3 -0.242914794340E+04 0.53781E-04 -0.55913E-04 2112 0.258E-02 0.594E-02
DAV: 4 -0.242914789502E+04 0.48385E-04 -0.17136E-04 2058 0.151E-02 0.336E-02
DAV: 5 -0.242914790177E+04 -0.67526E-05 -0.24997E-04 2085 0.144E-02 0.440E-02
DAV: 6 -0.242914788071E+04 0.21063E-04 -0.17835E-04 1725 0.955E-03 0.107E-02
DAV: 7 -0.242914788247E+04 -0.17580E-05 -0.17824E-05 1239 0.455E-03
181 F= -.24291479E+04 E0= -.24292325E+04 d E =-.167139E-02
curvature: -1.62 expect dE=-0.627E-02 dE for cont linesearch -0.510E-07
trial: gam= 0.81140 g(F)= 0.388E-02 g(S)= 0.000E+00 ort =-0.258E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914862148E+04 -0.74077E-03 -0.28324E-01 1704 0.634E-01 0.135E-01
DAV: 2 -0.242914921837E+04 -0.59689E-03 -0.75244E-03 2040 0.912E-02 0.101E-01
DAV: 3 -0.242914911462E+04 0.10376E-03 -0.13426E-03 2184 0.291E-02 0.676E-02
DAV: 4 -0.242914906569E+04 0.48927E-04 -0.39019E-04 2085 0.156E-02 0.409E-02
DAV: 5 -0.242914907346E+04 -0.77686E-05 -0.27010E-04 2112 0.144E-02 0.437E-02
DAV: 6 -0.242914904941E+04 0.24045E-04 -0.12656E-04 1806 0.108E-02 0.918E-03
DAV: 7 -0.242914905165E+04 -0.22399E-05 -0.20305E-05 1338 0.497E-03
182 F= -.24291491E+04 E0= -.24292336E+04 d E =-.116918E-02
trial-energy change: -0.001169 1 .order -0.001172 -0.001671 -0.000673
step: 0.7255(harm= 0.7255) dis= 0.00566 next Energy= -2429.149281 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914907572E+04 -0.26311E-04 -0.12862E-01 1704 0.428E-01 0.917E-02
DAV: 2 -0.242914934924E+04 -0.27352E-03 -0.34099E-03 2040 0.617E-02 0.678E-02
DAV: 3 -0.242914930330E+04 0.45949E-04 -0.58815E-04 2175 0.198E-02 0.455E-02
DAV: 4 -0.242914927968E+04 0.23619E-04 -0.17071E-04 1725 0.106E-02 0.269E-02
DAV: 5 -0.242914928385E+04 -0.41744E-05 -0.12538E-04 1716 0.100E-02 0.302E-02
DAV: 6 -0.242914927196E+04 0.11885E-04 -0.62745E-05 1473 0.771E-03 0.629E-03
DAV: 7 -0.242914927296E+04 -0.99272E-06 -0.10125E-05 1068 0.368E-03
183 F= -.24291493E+04 E0= -.24292338E+04 d E =-.139049E-02
curvature: -1.67 expect dE=-0.636E-02 dE for cont linesearch -0.895E-08
trial: gam= 0.97997 g(F)= 0.381E-02 g(S)= 0.000E+00 ort =-0.975E-05 (trialstep = 0.419E+00)
search vector abs. value= 0.208E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914992680E+04 -0.65484E-03 -0.31124E-01 1704 0.661E-01 0.132E-01
DAV: 2 -0.242915053857E+04 -0.61177E-03 -0.74742E-03 2013 0.912E-02 0.870E-02
DAV: 3 -0.242915049088E+04 0.47689E-04 -0.10420E-03 2292 0.253E-02 0.725E-02
DAV: 4 -0.242915043639E+04 0.54491E-04 -0.49437E-04 2229 0.157E-02 0.424E-02
DAV: 5 -0.242915044329E+04 -0.68980E-05 -0.24761E-04 2049 0.151E-02 0.404E-02
DAV: 6 -0.242915042080E+04 0.22492E-04 -0.10869E-04 1797 0.112E-02 0.962E-03
DAV: 7 -0.242915042229E+04 -0.14966E-05 -0.18134E-05 1275 0.468E-03
184 F= -.24291504E+04 E0= -.24292349E+04 d E =-.114933E-02
trial-energy change: -0.001149 1 .order -0.001148 -0.001593 -0.000704
step: 0.7502(harm= 0.7502) dis= 0.00655 next Energy= -2429.150700 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915038573E+04 0.35065E-04 -0.19522E-01 1704 0.524E-01 0.106E-01
DAV: 2 -0.242915077414E+04 -0.38841E-03 -0.47245E-03 2013 0.725E-02 0.692E-02
DAV: 3 -0.242915074375E+04 0.30396E-04 -0.65783E-04 2274 0.203E-02 0.577E-02
DAV: 4 -0.242915070844E+04 0.35303E-04 -0.31196E-04 2013 0.125E-02 0.334E-02
DAV: 5 -0.242915071264E+04 -0.41927E-05 -0.15818E-04 1977 0.122E-02 0.323E-02
DAV: 6 -0.242915069767E+04 0.14963E-04 -0.69434E-05 1599 0.926E-03 0.776E-03
DAV: 7 -0.242915069851E+04 -0.83690E-06 -0.12377E-05 1104 0.403E-03
185 F= -.24291507E+04 E0= -.24292351E+04 d E =-.142555E-02
curvature: -2.05 expect dE=-0.857E-02 dE for cont linesearch -0.810E-08
trial: gam= 1.08282 g(F)= 0.418E-02 g(S)= 0.000E+00 ort =-0.906E-05 (trialstep = 0.353E+00)
search vector abs. value= 0.285E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915138688E+04 -0.68920E-03 -0.29812E-01 1704 0.650E-01 0.133E-01
DAV: 2 -0.242915201145E+04 -0.62457E-03 -0.74427E-03 2013 0.916E-02 0.969E-02
DAV: 3 -0.242915191050E+04 0.10094E-03 -0.94458E-04 2094 0.281E-02 0.618E-02
DAV: 4 -0.242915186191E+04 0.48594E-04 -0.19828E-04 1986 0.138E-02 0.329E-02
DAV: 5 -0.242915186446E+04 -0.25528E-05 -0.19309E-04 2013 0.138E-02 0.308E-02
DAV: 6 -0.242915185398E+04 0.10479E-04 -0.95157E-05 1446 0.794E-03 0.108E-02
DAV: 7 -0.242915185426E+04 -0.27365E-06 -0.12523E-05 1023 0.361E-03
186 F= -.24291519E+04 E0= -.24292363E+04 d E =-.115575E-02
trial-energy change: -0.001156 1 .order -0.001149 -0.001474 -0.000824
step: 0.8017(harm= 0.8017) dis= 0.00838 next Energy= -2429.152371 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915164411E+04 0.20987E-03 -0.48014E-01 1704 0.825E-01 0.170E-01
DAV: 2 -0.242915265657E+04 -0.10125E-02 -0.12035E-02 2013 0.117E-01 0.125E-01
DAV: 3 -0.242915248540E+04 0.17117E-03 -0.15342E-03 2085 0.361E-02 0.788E-02
DAV: 4 -0.242915240476E+04 0.80636E-04 -0.31070E-04 2004 0.179E-02 0.418E-02
DAV: 5 -0.242915240542E+04 -0.65894E-06 -0.30387E-04 2058 0.181E-02 0.380E-02
DAV: 6 -0.242915238965E+04 0.15772E-04 -0.15038E-04 1815 0.102E-02 0.140E-02
DAV: 7 -0.242915238968E+04 -0.29162E-07 -0.20087E-05 1158 0.469E-03
187 F= -.24291524E+04 E0= -.24292368E+04 d E =-.169117E-02
curvature: -2.74 expect dE=-0.103E-01 dE for cont linesearch -0.754E-08
trial: gam= 0.89263 g(F)= 0.376E-02 g(S)= 0.000E+00 ort = 0.886E-05 (trialstep = 0.443E+00)
search vector abs. value= 0.265E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915287908E+04 -0.48943E-03 -0.45234E-01 1704 0.800E-01 0.168E-01
DAV: 2 -0.242915382218E+04 -0.94310E-03 -0.11254E-02 2013 0.113E-01 0.119E-01
DAV: 3 -0.242915367201E+04 0.15018E-03 -0.13825E-03 2103 0.356E-02 0.786E-02
DAV: 4 -0.242915359196E+04 0.80048E-04 -0.31929E-04 2049 0.176E-02 0.416E-02
DAV: 5 -0.242915359283E+04 -0.87502E-06 -0.30292E-04 2058 0.172E-02 0.395E-02
DAV: 6 -0.242915357664E+04 0.16191E-04 -0.17134E-04 1752 0.104E-02 0.149E-02
DAV: 7 -0.242915357656E+04 0.86817E-07 -0.23462E-05 1185 0.500E-03
188 F= -.24291536E+04 E0= -.24292384E+04 d E =-.118688E-02
trial-energy change: -0.001187 1 .order -0.001183 -0.001671 -0.000695
step: 0.7582(harm= 0.7582) dis= 0.00680 next Energy= -2429.153820 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915346679E+04 0.10985E-03 -0.22900E-01 1704 0.569E-01 0.120E-01
DAV: 2 -0.242915394818E+04 -0.48139E-03 -0.56985E-03 2013 0.808E-02 0.854E-02
DAV: 3 -0.242915387255E+04 0.75633E-04 -0.69648E-04 2094 0.257E-02 0.568E-02
DAV: 4 -0.242915383005E+04 0.42495E-04 -0.16526E-04 1941 0.128E-02 0.297E-02
DAV: 5 -0.242915383034E+04 -0.28899E-06 -0.15359E-04 1986 0.126E-02 0.288E-02
DAV: 6 -0.242915382148E+04 0.88652E-05 -0.88650E-05 1419 0.771E-03
189 F= -.24291538E+04 E0= -.24292390E+04 d E =-.143180E-02
curvature: -2.67 expect dE=-0.112E-01 dE for cont linesearch -0.109E-06
trial: gam= 1.13120 g(F)= 0.420E-02 g(S)= 0.000E+00 ort =-0.329E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.381E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915427153E+04 -0.44118E-03 -0.41151E-01 1704 0.758E-01 0.145E-01
DAV: 2 -0.242915506082E+04 -0.78929E-03 -0.92090E-03 1986 0.102E-01 0.813E-02
DAV: 3 -0.242915501738E+04 0.43435E-04 -0.36204E-04 2112 0.225E-02 0.626E-02
DAV: 4 -0.242915498567E+04 0.31714E-04 -0.21885E-04 2085 0.164E-02 0.442E-02
DAV: 5 -0.242915498227E+04 0.34015E-05 -0.28133E-04 2040 0.168E-02 0.392E-02
DAV: 6 -0.242915496657E+04 0.15693E-04 -0.15844E-04 1743 0.977E-03 0.121E-02
DAV: 7 -0.242915496707E+04 -0.49242E-06 -0.18259E-05 1149 0.425E-03
190 F= -.24291550E+04 E0= -.24292400E+04 d E =-.114559E-02
trial-energy change: -0.001146 1 .order -0.001137 -0.001468 -0.000805
step: 0.7815(harm= 0.7815) dis= 0.00682 next Energy= -2429.155448 (dE=-0.163E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915444682E+04 0.51975E-03 -0.60905E-01 1704 0.922E-01 0.175E-01
DAV: 2 -0.242915562345E+04 -0.11766E-02 -0.13656E-02 1995 0.124E-01 0.995E-02
DAV: 3 -0.242915555748E+04 0.65969E-04 -0.53232E-04 2130 0.279E-02 0.772E-02
DAV: 4 -0.242915550416E+04 0.53326E-04 -0.30452E-04 2112 0.199E-02 0.524E-02
DAV: 5 -0.242915549796E+04 0.61951E-05 -0.39602E-04 2058 0.207E-02 0.468E-02
DAV: 6 -0.242915547578E+04 0.22182E-04 -0.22876E-04 2004 0.117E-02 0.150E-02
DAV: 7 -0.242915547616E+04 -0.38341E-06 -0.25609E-05 1284 0.508E-03
191 F= -.24291555E+04 E0= -.24292402E+04 d E =-.165469E-02
curvature: -3.57 expect dE=-0.159E-01 dE for cont linesearch -0.281E-06
trial: gam= 1.01331 g(F)= 0.445E-02 g(S)= 0.000E+00 ort = 0.547E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.436E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915575691E+04 -0.28113E-03 -0.55201E-01 1704 0.880E-01 0.174E-01
DAV: 2 -0.242915685012E+04 -0.10932E-02 -0.12584E-02 1968 0.119E-01 0.913E-02
DAV: 3 -0.242915678118E+04 0.68938E-04 -0.33966E-04 2103 0.230E-02 0.646E-02
DAV: 4 -0.242915676367E+04 0.17514E-04 -0.25817E-04 2121 0.194E-02 0.528E-02
DAV: 5 -0.242915673740E+04 0.26261E-04 -0.27677E-04 2067 0.187E-02 0.318E-02
DAV: 6 -0.242915673057E+04 0.68304E-05 -0.13923E-04 1923 0.931E-03 0.140E-02
DAV: 7 -0.242915672933E+04 0.12479E-05 -0.15542E-05 1131 0.458E-03
192 F= -.24291567E+04 E0= -.24292410E+04 d E =-.125316E-02
trial-energy change: -0.001253 1 .order -0.001246 -0.001722 -0.000769
step: 0.6906(harm= 0.6906) dis= 0.00604 next Energy= -2429.157032 (dE=-0.156E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915640062E+04 0.32996E-03 -0.35886E-01 1704 0.710E-01 0.141E-01
DAV: 2 -0.242915711205E+04 -0.71144E-03 -0.81977E-03 1968 0.963E-02 0.736E-02
DAV: 3 -0.242915706503E+04 0.47022E-04 -0.21362E-04 2103 0.186E-02 0.517E-02
DAV: 4 -0.242915705255E+04 0.12479E-04 -0.16151E-04 2058 0.158E-02 0.420E-02
DAV: 5 -0.242915702891E+04 0.23649E-04 -0.13461E-04 2040 0.151E-02 0.181E-02
DAV: 6 -0.242915702812E+04 0.78963E-06 -0.64094E-05 1590 0.733E-03
193 F= -.24291570E+04 E0= -.24292409E+04 d E =-.155195E-02
curvature: -3.35 expect dE=-0.133E-01 dE for cont linesearch -0.541E-06
trial: gam= 0.93605 g(F)= 0.399E-02 g(S)= 0.000E+00 ort =-0.840E-04 (trialstep = 0.444E+00)
search vector abs. value= 0.421E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915704622E+04 -0.17311E-04 -0.71676E-01 1704 0.100E+00 0.192E-01
DAV: 2 -0.242915845617E+04 -0.14100E-02 -0.16105E-02 1950 0.135E-01 0.106E-01
DAV: 3 -0.242915839113E+04 0.65042E-04 -0.73468E-04 2112 0.299E-02 0.867E-02
DAV: 4 -0.242915833172E+04 0.59404E-04 -0.58073E-04 2256 0.226E-02 0.635E-02
DAV: 5 -0.242915832199E+04 0.97331E-05 -0.62326E-04 2157 0.219E-02 0.509E-02
DAV: 6 -0.242915829481E+04 0.27180E-04 -0.28243E-04 2085 0.130E-02 0.145E-02
DAV: 7 -0.242915829589E+04 -0.10824E-05 -0.28320E-05 1410 0.572E-03
194 F= -.24291583E+04 E0= -.24292425E+04 d E =-.126778E-02
trial-energy change: -0.001268 1 .order -0.001256 -0.001735 -0.000778
step: 0.8052(harm= 0.8052) dis= 0.00678 next Energy= -2429.158601 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915779266E+04 0.50215E-03 -0.47480E-01 1704 0.817E-01 0.156E-01
DAV: 2 -0.242915873558E+04 -0.94291E-03 -0.10709E-02 1950 0.110E-01 0.865E-02
DAV: 3 -0.242915869007E+04 0.45511E-04 -0.43775E-04 2112 0.241E-02 0.690E-02
DAV: 4 -0.242915865148E+04 0.38582E-04 -0.33441E-04 2175 0.184E-02 0.505E-02
DAV: 5 -0.242915864570E+04 0.57800E-05 -0.40371E-04 2157 0.181E-02 0.427E-02
DAV: 6 -0.242915862652E+04 0.19187E-04 -0.19271E-04 1923 0.106E-02 0.120E-02
DAV: 7 -0.242915862744E+04 -0.92688E-06 -0.19468E-05 1212 0.474E-03
195 F= -.24291586E+04 E0= -.24292433E+04 d E =-.159933E-02
curvature: -4.34 expect dE=-0.187E-01 dE for cont linesearch -0.159E-06
trial: gam= 1.00232 g(F)= 0.432E-02 g(S)= 0.000E+00 ort = 0.393E-04 (trialstep = 0.465E+00)
search vector abs. value= 0.467E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915856692E+04 0.59594E-04 -0.85597E-01 1704 0.110E+00 0.207E-01
DAV: 2 -0.242916025159E+04 -0.16847E-02 -0.19312E-02 1941 0.148E-01 0.125E-01
DAV: 3 -0.242916017901E+04 0.72578E-04 -0.12776E-03 2175 0.370E-02 0.112E-01
DAV: 4 -0.242916005589E+04 0.12312E-03 -0.93209E-04 2193 0.259E-02 0.678E-02
DAV: 5 -0.242916006600E+04 -0.10107E-04 -0.70449E-04 2112 0.243E-02 0.601E-02
DAV: 6 -0.242916002204E+04 0.43957E-04 -0.32374E-04 2112 0.152E-02 0.158E-02
DAV: 7 -0.242916002359E+04 -0.15508E-05 -0.34807E-05 1572 0.646E-03
196 F= -.24291600E+04 E0= -.24292446E+04 d E =-.139615E-02
trial-energy change: -0.001396 1 .order -0.001381 -0.002029 -0.000733
step: 0.7286(harm= 0.7286) dis= 0.00671 next Energy= -2429.160216 (dE=-0.159E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915975742E+04 0.26462E-03 -0.27414E-01 1704 0.622E-01 0.119E-01
DAV: 2 -0.242916030716E+04 -0.54974E-03 -0.62558E-03 1950 0.846E-02 0.715E-02
DAV: 3 -0.242916028472E+04 0.22436E-04 -0.42901E-04 2166 0.214E-02 0.646E-02
DAV: 4 -0.242916024262E+04 0.42099E-04 -0.30248E-04 2049 0.150E-02 0.384E-02
DAV: 5 -0.242916024689E+04 -0.42685E-05 -0.23507E-04 2058 0.141E-02 0.352E-02
DAV: 6 -0.242916023143E+04 0.15455E-04 -0.10586E-04 1644 0.886E-03 0.888E-03
DAV: 7 -0.242916023190E+04 -0.46627E-06 -0.11768E-05 1086 0.398E-03
197 F= -.24291602E+04 E0= -.24292447E+04 d E =-.160446E-02
curvature: -3.90 expect dE=-0.174E-01 dE for cont linesearch -0.411E-07
trial: gam= 1.06377 g(F)= 0.445E-02 g(S)= 0.000E+00 ort =-0.222E-04 (trialstep = 0.423E+00)
search vector abs. value= 0.572E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916018580E+04 0.45631E-04 -0.85377E-01 1704 0.110E+00 0.207E-01
DAV: 2 -0.242916191373E+04 -0.17279E-02 -0.20007E-02 1977 0.150E-01 0.153E-01
DAV: 3 -0.242916172026E+04 0.19347E-03 -0.23116E-03 2229 0.426E-02 0.112E-01
DAV: 4 -0.242916158888E+04 0.13139E-03 -0.80208E-04 2175 0.237E-02 0.649E-02
DAV: 5 -0.242916161909E+04 -0.30208E-04 -0.81885E-04 2193 0.236E-02 0.728E-02
DAV: 6 -0.242916155222E+04 0.66864E-04 -0.34539E-04 2148 0.173E-02 0.148E-02
DAV: 7 -0.242916155771E+04 -0.54887E-05 -0.47496E-05 1707 0.740E-03
198 F= -.24291616E+04 E0= -.24292456E+04 d E =-.132581E-02
trial-energy change: -0.001326 1 .order -0.001318 -0.001872 -0.000764
step: 0.7135(harm= 0.7135) dis= 0.00761 next Energy= -2429.161813 (dE=-0.158E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916116886E+04 0.38336E-03 -0.40531E-01 1704 0.757E-01 0.144E-01
DAV: 2 -0.242916199690E+04 -0.82804E-03 -0.95458E-03 1977 0.104E-01 0.106E-01
DAV: 3 -0.242916190799E+04 0.88908E-04 -0.10865E-03 2229 0.297E-02 0.781E-02
DAV: 4 -0.242916184250E+04 0.65486E-04 -0.38829E-04 2130 0.167E-02 0.448E-02
DAV: 5 -0.242916185611E+04 -0.13607E-04 -0.38724E-04 2121 0.166E-02 0.507E-02
DAV: 6 -0.242916182254E+04 0.33575E-04 -0.16998E-04 1995 0.124E-02 0.106E-02
DAV: 7 -0.242916182460E+04 -0.20632E-05 -0.24579E-05 1473 0.570E-03
199 F= -.24291618E+04 E0= -.24292454E+04 d E =-.159270E-02
curvature: -4.61 expect dE=-0.212E-01 dE for cont linesearch -0.907E-07
trial: gam= 0.98673 g(F)= 0.459E-02 g(S)= 0.000E+00 ort = 0.336E-04 (trialstep = 0.456E+00)
search vector abs. value= 0.604E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916153239E+04 0.29015E-03 -0.10927E+00 1704 0.124E+00 0.240E-01
DAV: 2 -0.242916380607E+04 -0.22737E-02 -0.26532E-02 1977 0.171E-01 0.189E-01
DAV: 3 -0.242916359698E+04 0.20909E-03 -0.52125E-03 2292 0.499E-02 0.149E-01
DAV: 4 -0.242916336852E+04 0.22846E-03 -0.14702E-03 2265 0.290E-02 0.731E-02
DAV: 5 -0.242916340040E+04 -0.31875E-04 -0.59951E-04 2076 0.267E-02 0.690E-02
DAV: 6 -0.242916333323E+04 0.67173E-04 -0.29933E-04 2076 0.197E-02 0.158E-02
DAV: 7 -0.242916333711E+04 -0.38814E-05 -0.49632E-05 1833 0.791E-03
200 F= -.24291633E+04 E0= -.24292471E+04 d E =-.151251E-02
trial-energy change: -0.001513 1 .order -0.001506 -0.002107 -0.000904
step: 0.7980(harm= 0.7980) dis= 0.00882 next Energy= -2429.163670 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916263260E+04 0.70063E-03 -0.61733E-01 1704 0.935E-01 0.183E-01
DAV: 2 -0.242916393301E+04 -0.13004E-02 -0.15049E-02 1977 0.129E-01 0.143E-01
DAV: 3 -0.242916381209E+04 0.12092E-03 -0.28609E-03 2283 0.379E-02 0.113E-01
DAV: 4 -0.242916368260E+04 0.12949E-03 -0.84191E-04 2247 0.221E-02 0.550E-02
DAV: 5 -0.242916370166E+04 -0.19058E-04 -0.34351E-04 2058 0.204E-02 0.525E-02
DAV: 6 -0.242916366151E+04 0.40148E-04 -0.16932E-04 2058 0.154E-02 0.119E-02
DAV: 7 -0.242916366351E+04 -0.19989E-05 -0.29729E-05 1572 0.642E-03
201 F= -.24291637E+04 E0= -.24292477E+04 d E =-.183891E-02
curvature: -5.21 expect dE=-0.267E-01 dE for cont linesearch -0.952E-06
trial: gam= 1.15914 g(F)= 0.512E-02 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.860E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916329353E+04 0.36798E-03 -0.98909E-01 1704 0.119E+00 0.220E-01
DAV: 2 -0.242916520554E+04 -0.19120E-02 -0.21704E-02 1941 0.159E-01 0.121E-01
DAV: 3 -0.242916510179E+04 0.10375E-03 -0.61165E-04 2103 0.291E-02 0.894E-02
DAV: 4 -0.242916506676E+04 0.35032E-04 -0.59785E-04 2337 0.238E-02 0.750E-02
DAV: 5 -0.242916502549E+04 0.41262E-04 -0.65177E-04 2121 0.236E-02 0.413E-02
DAV: 6 -0.242916501142E+04 0.14076E-04 -0.19809E-04 2031 0.126E-02 0.173E-02
DAV: 7 -0.242916500973E+04 0.16897E-05 -0.24395E-05 1311 0.598E-03
202 F= -.24291650E+04 E0= -.24292489E+04 d E =-.134622E-02
trial-energy change: -0.001346 1 .order -0.001339 -0.001839 -0.000840
step: 0.6774(harm= 0.6774) dis= 0.00837 next Energy= -2429.165356 (dE=-0.169E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916415875E+04 0.85266E-03 -0.69965E-01 1704 0.100E+00 0.186E-01
DAV: 2 -0.242916551950E+04 -0.13607E-02 -0.15409E-02 1941 0.134E-01 0.102E-01
DAV: 3 -0.242916544609E+04 0.73410E-04 -0.38647E-04 2103 0.244E-02 0.740E-02
DAV: 4 -0.242916542119E+04 0.24898E-04 -0.33259E-04 2220 0.200E-02 0.599E-02
DAV: 5 -0.242916538539E+04 0.35798E-04 -0.32663E-04 2076 0.193E-02 0.244E-02
DAV: 6 -0.242916538356E+04 0.18328E-05 -0.10471E-04 1923 0.948E-03 0.159E-02
DAV: 7 -0.242916538083E+04 0.27242E-05 -0.15283E-05 1041 0.479E-03
203 F= -.24291654E+04 E0= -.24292490E+04 d E =-.171733E-02
curvature: -5.83 expect dE=-0.256E-01 dE for cont linesearch -0.299E-06
trial: gam= 0.75075 g(F)= 0.440E-02 g(S)= 0.000E+00 ort = 0.665E-04 (trialstep = 0.430E+00)
search vector abs. value= 0.530E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916529307E+04 0.90485E-04 -0.81543E-01 1704 0.108E+00 0.208E-01
DAV: 2 -0.242916698307E+04 -0.16900E-02 -0.19524E-02 1941 0.149E-01 0.152E-01
DAV: 3 -0.242916689985E+04 0.83220E-04 -0.33319E-03 2373 0.437E-02 0.144E-01
DAV: 4 -0.242916669983E+04 0.20002E-03 -0.15244E-03 2319 0.265E-02 0.631E-02
DAV: 5 -0.242916670031E+04 -0.48765E-06 -0.47955E-04 2031 0.248E-02 0.340E-02
DAV: 6 -0.242916668399E+04 0.16324E-04 -0.18373E-04 2040 0.136E-02 0.146E-02
DAV: 7 -0.242916668219E+04 0.17965E-05 -0.18780E-05 1239 0.607E-03
204 F= -.24291667E+04 E0= -.24292500E+04 d E =-.130136E-02
trial-energy change: -0.001301 1 .order -0.001295 -0.001911 -0.000679
step: 0.6669(harm= 0.6669) dis= 0.00588 next Energy= -2429.166863 (dE=-0.148E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916644491E+04 0.23909E-03 -0.24825E-01 1704 0.598E-01 0.116E-01
DAV: 2 -0.242916695994E+04 -0.51504E-03 -0.59419E-03 1977 0.825E-02 0.829E-02
DAV: 3 -0.242916693844E+04 0.21498E-04 -0.10508E-03 2346 0.238E-02 0.805E-02
DAV: 4 -0.242916687418E+04 0.64268E-04 -0.47182E-04 2166 0.149E-02 0.350E-02
DAV: 5 -0.242916687258E+04 0.15978E-05 -0.12856E-04 1995 0.147E-02 0.215E-02
DAV: 6 -0.242916686497E+04 0.76098E-05 -0.52971E-05 1653 0.877E-03
205 F= -.24291669E+04 E0= -.24292499E+04 d E =-.148414E-02
curvature: -3.97 expect dE=-0.155E-01 dE for cont linesearch -0.202E-07
trial: gam= 0.93081 g(F)= 0.391E-02 g(S)= 0.000E+00 ort =-0.164E-04 (trialstep = 0.477E+00)
search vector abs. value= 0.498E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916654334E+04 0.32924E-03 -0.91953E-01 1704 0.115E+00 0.219E-01
DAV: 2 -0.242916833975E+04 -0.17964E-02 -0.20727E-02 1959 0.157E-01 0.131E-01
DAV: 3 -0.242916827574E+04 0.64007E-04 -0.18258E-03 2274 0.377E-02 0.124E-01
DAV: 4 -0.242916815143E+04 0.12431E-03 -0.14972E-03 2301 0.264E-02 0.757E-02
DAV: 5 -0.242916813612E+04 0.15314E-04 -0.64155E-04 2094 0.258E-02 0.421E-02
DAV: 6 -0.242916811362E+04 0.22495E-04 -0.21949E-04 2058 0.154E-02 0.167E-02
DAV: 7 -0.242916811264E+04 0.98297E-06 -0.27617E-05 1410 0.630E-03
206 F= -.24291681E+04 E0= -.24292516E+04 d E =-.124767E-02
trial-energy change: -0.001248 1 .order -0.001230 -0.001857 -0.000602
step: 0.7058(harm= 0.7058) dis= 0.00558 next Energy= -2429.168239 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916789198E+04 0.22164E-03 -0.21130E-01 1704 0.553E-01 0.107E-01
DAV: 2 -0.242916831415E+04 -0.42216E-03 -0.48370E-03 1968 0.757E-02 0.633E-02
DAV: 3 -0.242916829852E+04 0.15627E-04 -0.42186E-04 2283 0.183E-02 0.594E-02
DAV: 4 -0.242916826890E+04 0.29621E-04 -0.33442E-04 1932 0.130E-02 0.362E-02
DAV: 5 -0.242916826610E+04 0.27983E-05 -0.15419E-04 2004 0.133E-02 0.233E-02
DAV: 6 -0.242916825835E+04 0.77498E-05 -0.51897E-05 1554 0.821E-03
207 F= -.24291683E+04 E0= -.24292521E+04 d E =-.139338E-02
curvature: -4.51 expect dE=-0.185E-01 dE for cont linesearch -0.116E-07
trial: gam= 1.03012 g(F)= 0.410E-02 g(S)= 0.000E+00 ort =-0.113E-04 (trialstep = 0.458E+00)
search vector abs. value= 0.569E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916798935E+04 0.27675E-03 -0.95018E-01 1704 0.118E+00 0.221E-01
DAV: 2 -0.242916979368E+04 -0.18043E-02 -0.21090E-02 1941 0.158E-01 0.131E-01
DAV: 3 -0.242916974072E+04 0.52963E-04 -0.20350E-03 2319 0.352E-02 0.121E-01
DAV: 4 -0.242916961628E+04 0.12444E-03 -0.13900E-03 2382 0.263E-02 0.766E-02
DAV: 5 -0.242916958291E+04 0.33371E-04 -0.46649E-04 2031 0.252E-02 0.267E-02
DAV: 6 -0.242916958075E+04 0.21617E-05 -0.12704E-04 2031 0.125E-02 0.161E-02
DAV: 7 -0.242916957784E+04 0.29073E-05 -0.16525E-05 1122 0.545E-03
208 F= -.24291696E+04 E0= -.24292531E+04 d E =-.131949E-02
trial-energy change: -0.001319 1 .order -0.001295 -0.001869 -0.000720
step: 0.7444(harm= 0.7444) dis= 0.00553 next Energy= -2429.169779 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916918983E+04 0.39092E-03 -0.37410E-01 1704 0.739E-01 0.140E-01
DAV: 2 -0.242916991060E+04 -0.72077E-03 -0.83666E-03 1950 0.992E-02 0.823E-02
DAV: 3 -0.242916988818E+04 0.22424E-04 -0.77015E-04 2310 0.219E-02 0.762E-02
DAV: 4 -0.242916983999E+04 0.48192E-04 -0.56678E-04 2292 0.167E-02 0.486E-02
DAV: 5 -0.242916982655E+04 0.13431E-04 -0.18579E-04 1977 0.162E-02 0.192E-02
DAV: 6 -0.242916982407E+04 0.24848E-05 -0.50106E-05 1644 0.825E-03
209 F= -.24291698E+04 E0= -.24292532E+04 d E =-.156572E-02
curvature: -5.18 expect dE=-0.221E-01 dE for cont linesearch -0.331E-07
trial: gam= 1.00359 g(F)= 0.427E-02 g(S)= 0.000E+00 ort = 0.191E-04 (trialstep = 0.475E+00)
search vector abs. value= 0.616E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916939220E+04 0.43435E-03 -0.11047E+00 1704 0.127E+00 0.234E-01
DAV: 2 -0.242917147204E+04 -0.20798E-02 -0.23952E-02 1950 0.169E-01 0.137E-01
DAV: 3 -0.242917135606E+04 0.11598E-03 -0.88277E-04 2103 0.381E-02 0.108E-01
DAV: 4 -0.242917124548E+04 0.11058E-03 -0.60937E-04 2103 0.286E-02 0.711E-02
DAV: 5 -0.242917122024E+04 0.25240E-04 -0.64278E-04 2121 0.289E-02 0.533E-02
DAV: 6 -0.242917119478E+04 0.25458E-04 -0.32154E-04 2085 0.147E-02 0.194E-02
DAV: 7 -0.242917119263E+04 0.21536E-05 -0.28477E-05 1518 0.687E-03
210 F= -.24291712E+04 E0= -.24292540E+04 d E =-.136856E-02
trial-energy change: -0.001369 1 .order -0.001352 -0.002039 -0.000665
step: 0.7057(harm= 0.7057) dis= 0.00560 next Energy= -2429.171337 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917091148E+04 0.28330E-03 -0.25939E-01 1704 0.615E-01 0.114E-01
DAV: 2 -0.242917140590E+04 -0.49442E-03 -0.56985E-03 1968 0.828E-02 0.675E-02
DAV: 3 -0.242917137555E+04 0.30348E-04 -0.21078E-04 2103 0.192E-02 0.531E-02
DAV: 4 -0.242917134548E+04 0.30071E-04 -0.13798E-04 2031 0.144E-02 0.342E-02
DAV: 5 -0.242917133345E+04 0.12027E-04 -0.14192E-04 2022 0.156E-02 0.252E-02
DAV: 6 -0.242917132775E+04 0.57050E-05 -0.79504E-05 1716 0.785E-03
211 F= -.24291713E+04 E0= -.24292538E+04 d E =-.150368E-02
curvature: -5.07 expect dE=-0.215E-01 dE for cont linesearch -0.914E-06
trial: gam= 1.02535 g(F)= 0.424E-02 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.467E+00)
search vector abs. value= 0.688E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917059797E+04 0.73549E-03 -0.11888E+00 1704 0.132E+00 0.246E-01
DAV: 2 -0.242917288383E+04 -0.22859E-02 -0.26308E-02 1950 0.177E-01 0.147E-01
DAV: 3 -0.242917278008E+04 0.10375E-03 -0.16615E-03 2193 0.431E-02 0.127E-01
DAV: 4 -0.242917263054E+04 0.14954E-03 -0.12484E-03 2193 0.308E-02 0.799E-02
DAV: 5 -0.242917263547E+04 -0.49318E-05 -0.90166E-04 2103 0.290E-02 0.656E-02
DAV: 6 -0.242917258494E+04 0.50532E-04 -0.39863E-04 2094 0.175E-02 0.194E-02
DAV: 7 -0.242917258567E+04 -0.73601E-06 -0.44682E-05 1644 0.710E-03
212 F= -.24291726E+04 E0= -.24292552E+04 d E =-.125793E-02
trial-energy change: -0.001258 1 .order -0.001232 -0.001928 -0.000536
step: 0.6468(harm= 0.6468) dis= 0.00573 next Energy= -2429.172662 (dE=-0.133E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917238746E+04 0.19747E-03 -0.17643E-01 1704 0.508E-01 0.968E-02
DAV: 2 -0.242917273689E+04 -0.34943E-03 -0.39847E-03 1950 0.691E-02 0.574E-02
DAV: 3 -0.242917272173E+04 0.15164E-04 -0.25326E-04 2148 0.173E-02 0.500E-02
DAV: 4 -0.242917269710E+04 0.24624E-04 -0.18118E-04 1707 0.124E-02 0.307E-02
DAV: 5 -0.242917269703E+04 0.72672E-07 -0.13630E-04 1923 0.121E-02 0.261E-02
DAV: 6 -0.242917268824E+04 0.87892E-05 -0.61515E-05 1428 0.751E-03
213 F= -.24291727E+04 E0= -.24292556E+04 d E =-.136049E-02
curvature: -5.39 expect dE=-0.213E-01 dE for cont linesearch -0.266E-07
trial: gam= 0.87369 g(F)= 0.395E-02 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.565E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917209587E+04 0.60116E-03 -0.11313E+00 1704 0.129E+00 0.239E-01
DAV: 2 -0.242917423000E+04 -0.21341E-02 -0.24588E-02 1950 0.172E-01 0.134E-01
DAV: 3 -0.242917409261E+04 0.13739E-03 -0.65320E-04 2112 0.329E-02 0.963E-02
DAV: 4 -0.242917406135E+04 0.31269E-04 -0.73187E-04 2238 0.272E-02 0.828E-02
DAV: 5 -0.242917399879E+04 0.62556E-04 -0.71923E-04 2139 0.260E-02 0.404E-02
DAV: 6 -0.242917398801E+04 0.10778E-04 -0.21846E-04 2058 0.132E-02 0.201E-02
DAV: 7 -0.242917398479E+04 0.32172E-05 -0.25942E-05 1293 0.670E-03
214 F= -.24291740E+04 E0= -.24292568E+04 d E =-.129655E-02
trial-energy change: -0.001297 1 .order -0.001287 -0.001994 -0.000581
step: 0.7098(harm= 0.7098) dis= 0.00599 next Energy= -2429.174095 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917378116E+04 0.20685E-03 -0.19158E-01 1704 0.529E-01 0.100E-01
DAV: 2 -0.242917415273E+04 -0.37157E-03 -0.42345E-03 1950 0.714E-02 0.552E-02
DAV: 3 -0.242917412969E+04 0.23044E-04 -0.96766E-05 2103 0.139E-02 0.396E-02
DAV: 4 -0.242917412320E+04 0.64849E-05 -0.80983E-05 1770 0.115E-02
215 F= -.24291741E+04 E0= -.24292567E+04 d E =-.143496E-02
curvature: -5.06 expect dE=-0.222E-01 dE for cont linesearch -0.792E-05
trial: gam= 1.10890 g(F)= 0.438E-02 g(S)= 0.000E+00 ort = 0.297E-03 (trialstep = 0.413E+00)
search vector abs. value= 0.745E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917383628E+04 0.29341E-03 -0.10179E+00 1704 0.122E+00 0.222E-01
DAV: 2 -0.242917571165E+04 -0.18754E-02 -0.21778E-02 1950 0.162E-01 0.135E-01
DAV: 3 -0.242917561861E+04 0.93042E-04 -0.14301E-03 2193 0.373E-02 0.113E-01
DAV: 4 -0.242917551456E+04 0.10405E-03 -0.11291E-03 2265 0.258E-02 0.762E-02
DAV: 5 -0.242917551221E+04 0.23511E-05 -0.85896E-04 2175 0.269E-02 0.605E-02
DAV: 6 -0.242917547007E+04 0.42143E-04 -0.33507E-04 2094 0.172E-02 0.191E-02
DAV: 7 -0.242917547059E+04 -0.51886E-06 -0.42770E-05 1482 0.705E-03
216 F= -.24291755E+04 E0= -.24292582E+04 d E =-.134739E-02
trial-energy change: -0.001347 1 .order -0.001404 -0.001944 -0.000863
step: 0.7425(harm= 0.7425) dis= 0.00753 next Energy= -2429.175872 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917479054E+04 0.67953E-03 -0.65458E-01 1704 0.977E-01 0.178E-01
DAV: 2 -0.242917603986E+04 -0.12493E-02 -0.14376E-02 1959 0.131E-01 0.107E-01
DAV: 3 -0.242917597194E+04 0.67918E-04 -0.79447E-04 2157 0.291E-02 0.868E-02
DAV: 4 -0.242917591224E+04 0.59698E-04 -0.62947E-04 2238 0.208E-02 0.605E-02
DAV: 5 -0.242917590554E+04 0.67048E-05 -0.56224E-04 2148 0.220E-02 0.484E-02
DAV: 6 -0.242917587890E+04 0.26638E-04 -0.22808E-04 2085 0.136E-02 0.160E-02
DAV: 7 -0.242917587881E+04 0.88898E-07 -0.27373E-05 1365 0.580E-03
217 F= -.24291759E+04 E0= -.24292585E+04 d E =-.175561E-02
curvature: -5.87 expect dE=-0.271E-01 dE for cont linesearch -0.613E-05
trial: gam= 0.96514 g(F)= 0.462E-02 g(S)= 0.000E+00 ort = 0.279E-03 (trialstep = 0.478E+00)
search vector abs. value= 0.745E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917506001E+04 0.81888E-03 -0.13814E+00 1704 0.142E+00 0.266E-01
DAV: 2 -0.242917772373E+04 -0.26637E-02 -0.30799E-02 1959 0.192E-01 0.162E-01
DAV: 3 -0.242917764030E+04 0.83434E-04 -0.29620E-03 2310 0.453E-02 0.156E-01
DAV: 4 -0.242917743601E+04 0.20428E-03 -0.24519E-03 2346 0.328E-02 0.926E-02
DAV: 5 -0.242917740869E+04 0.27329E-04 -0.91078E-04 2103 0.327E-02 0.459E-02
DAV: 6 -0.242917738126E+04 0.27427E-04 -0.32093E-04 2058 0.183E-02 0.196E-02
DAV: 7 -0.242917737896E+04 0.22995E-05 -0.34334E-05 1617 0.732E-03
218 F= -.24291774E+04 E0= -.24292604E+04 d E =-.150015E-02
trial-energy change: -0.001500 1 .order -0.001484 -0.002340 -0.000628
step: 0.6538(harm= 0.6538) dis= 0.00702 next Energy= -2429.177478 (dE=-0.160E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917717259E+04 0.20867E-03 -0.18625E-01 1704 0.522E-01 0.101E-01
DAV: 2 -0.242917754149E+04 -0.36890E-03 -0.42393E-03 1968 0.713E-02 0.602E-02
DAV: 3 -0.242917753044E+04 0.11048E-04 -0.41904E-04 2292 0.173E-02 0.574E-02
DAV: 4 -0.242917750074E+04 0.29699E-04 -0.31912E-04 1833 0.126E-02 0.338E-02
DAV: 5 -0.242917749693E+04 0.38053E-05 -0.12796E-04 1950 0.136E-02 0.211E-02
DAV: 6 -0.242917748995E+04 0.69813E-05 -0.47060E-05 1527 0.819E-03
219 F= -.24291775E+04 E0= -.24292607E+04 d E =-.161114E-02
curvature: -4.98 expect dE=-0.247E-01 dE for cont linesearch -0.220E-06
trial: gam= 1.15253 g(F)= 0.496E-02 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917691187E+04 0.58507E-03 -0.11564E+00 1704 0.130E+00 0.235E-01
DAV: 2 -0.242917908085E+04 -0.21690E-02 -0.24802E-02 1932 0.172E-01 0.131E-01
DAV: 3 -0.242917894289E+04 0.13796E-03 -0.59157E-04 2085 0.293E-02 0.901E-02
DAV: 4 -0.242917895761E+04 -0.14722E-04 -0.10097E-03 2310 0.282E-02 0.950E-02
DAV: 5 -0.242917887384E+04 0.83773E-04 -0.10394E-03 2256 0.259E-02 0.417E-02
DAV: 6 -0.242917886479E+04 0.90479E-05 -0.19783E-04 2013 0.128E-02 0.195E-02
DAV: 7 -0.242917886228E+04 0.25119E-05 -0.24182E-05 1284 0.626E-03
220 F= -.24291789E+04 E0= -.24292618E+04 d E =-.137233E-02
trial-energy change: -0.001372 1 .order -0.001355 -0.001803 -0.000906
step: 0.7410(harm= 0.7410) dis= 0.00980 next Energy= -2429.179303 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917733095E+04 0.15338E-02 -0.11815E+00 1704 0.131E+00 0.239E-01
DAV: 2 -0.242917956398E+04 -0.22330E-02 -0.25454E-02 1941 0.174E-01 0.133E-01
DAV: 3 -0.242917942061E+04 0.14337E-03 -0.56150E-04 2085 0.296E-02 0.903E-02
DAV: 4 -0.242917943288E+04 -0.12272E-04 -0.89855E-04 2247 0.286E-02 0.914E-02
DAV: 5 -0.242917934519E+04 0.87690E-04 -0.89583E-04 2193 0.256E-02 0.381E-02
DAV: 6 -0.242917933868E+04 0.65095E-05 -0.18429E-04 2022 0.124E-02 0.202E-02
DAV: 7 -0.242917933511E+04 0.35712E-05 -0.22846E-05 1239 0.630E-03
221 F= -.24291793E+04 E0= -.24292618E+04 d E =-.184516E-02
curvature: -7.86 expect dE=-0.483E-01 dE for cont linesearch -0.860E-08
trial: gam= 1.12669 g(F)= 0.615E-02 g(S)= 0.000E+00 ort =-0.107E-04 (trialstep = 0.334E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917874004E+04 0.59864E-03 -0.12715E+00 1704 0.136E+00 0.247E-01
DAV: 2 -0.242918115836E+04 -0.24183E-02 -0.27561E-02 1941 0.181E-01 0.138E-01
DAV: 3 -0.242918099916E+04 0.15921E-03 -0.67393E-04 2094 0.317E-02 0.954E-02
DAV: 4 -0.242918100442E+04 -0.52582E-05 -0.11162E-03 2292 0.295E-02 0.987E-02
DAV: 5 -0.242918091270E+04 0.91711E-04 -0.10834E-03 2220 0.272E-02 0.435E-02
DAV: 6 -0.242918090221E+04 0.10497E-04 -0.22316E-04 2013 0.138E-02 0.206E-02
DAV: 7 -0.242918089879E+04 0.34154E-05 -0.27257E-05 1428 0.685E-03
222 F= -.24291809E+04 E0= -.24292634E+04 d E =-.156368E-02
trial-energy change: -0.001564 1 .order -0.001548 -0.002047 -0.001049
step: 0.6844(harm= 0.6844) dis= 0.01085 next Energy= -2429.181435 (dE=-0.210E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917908126E+04 0.18209E-02 -0.14078E+00 1704 0.143E+00 0.260E-01
DAV: 2 -0.242918175808E+04 -0.26768E-02 -0.30513E-02 1941 0.191E-01 0.145E-01
DAV: 3 -0.242918157754E+04 0.18054E-03 -0.73062E-04 2103 0.334E-02 0.100E-01
DAV: 4 -0.242918158732E+04 -0.97828E-05 -0.13048E-03 2301 0.317E-02 0.107E-01
DAV: 5 -0.242918147454E+04 0.11278E-03 -0.12538E-03 2229 0.292E-02 0.454E-02
DAV: 6 -0.242918146379E+04 0.10748E-04 -0.23520E-04 2013 0.148E-02 0.218E-02
DAV: 7 -0.242918145928E+04 0.45167E-05 -0.30243E-05 1509 0.742E-03
223 F= -.24291815E+04 E0= -.24292639E+04 d E =-.212416E-02
curvature: -7.69 expect dE=-0.495E-01 dE for cont linesearch -0.723E-09
trial: gam= 1.02664 g(F)= 0.644E-02 g(S)= 0.000E+00 ort = 0.360E-05 (trialstep = 0.367E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918031533E+04 0.11485E-02 -0.16653E+00 1704 0.156E+00 0.286E-01
DAV: 2 -0.242918354210E+04 -0.32268E-02 -0.36751E-02 1932 0.208E-01 0.170E-01
DAV: 3 -0.242918343696E+04 0.10514E-03 -0.27005E-03 2274 0.463E-02 0.160E-01
DAV: 4 -0.242918323542E+04 0.20154E-03 -0.25095E-03 2355 0.354E-02 0.998E-02
DAV: 5 -0.242918318718E+04 0.48241E-04 -0.91872E-04 2031 0.344E-02 0.425E-02
DAV: 6 -0.242918317447E+04 0.12703E-04 -0.25242E-04 2067 0.166E-02 0.226E-02
DAV: 7 -0.242918316899E+04 0.54839E-05 -0.28865E-05 1491 0.702E-03
224 F= -.24291832E+04 E0= -.24292662E+04 d E =-.170971E-02
trial-energy change: -0.001710 1 .order -0.001692 -0.002364 -0.001019
step: 0.6448(harm= 0.6448) dis= 0.01103 next Energy= -2429.183537 (dE=-0.208E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918194756E+04 0.12269E-02 -0.95828E-01 1704 0.118E+00 0.218E-01
DAV: 2 -0.242918381169E+04 -0.18641E-02 -0.21178E-02 1932 0.158E-01 0.128E-01
DAV: 3 -0.242918374561E+04 0.66088E-04 -0.14206E-03 2265 0.351E-02 0.118E-01
DAV: 4 -0.242918363778E+04 0.10782E-03 -0.13546E-03 2346 0.273E-02 0.765E-02
DAV: 5 -0.242918360237E+04 0.35408E-04 -0.52791E-04 2049 0.273E-02 0.335E-02
DAV: 6 -0.242918359393E+04 0.84428E-05 -0.15207E-04 2058 0.136E-02 0.180E-02
DAV: 7 -0.242918358946E+04 0.44678E-05 -0.18737E-05 1275 0.592E-03
225 F= -.24291836E+04 E0= -.24292673E+04 d E =-.213019E-02
curvature: -7.60 expect dE=-0.524E-01 dE for cont linesearch -0.133E-05
trial: gam= 1.03929 g(F)= 0.690E-02 g(S)= 0.000E+00 ort = 0.163E-03 (trialstep = 0.374E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918233367E+04 0.12603E-02 -0.19308E+00 1704 0.168E+00 0.295E-01
DAV: 2 -0.242918604337E+04 -0.37097E-02 -0.41936E-02 1923 0.223E-01 0.177E-01
DAV: 3 -0.242918589091E+04 0.15246E-03 -0.19776E-03 2220 0.462E-02 0.153E-01
DAV: 4 -0.242918574310E+04 0.14781E-03 -0.23398E-03 2274 0.372E-02 0.112E-01
DAV: 5 -0.242918567961E+04 0.63492E-04 -0.12637E-03 2076 0.362E-02 0.554E-02
DAV: 6 -0.242918565140E+04 0.28206E-04 -0.31905E-04 2058 0.181E-02 0.236E-02
DAV: 7 -0.242918564584E+04 0.55577E-05 -0.36068E-05 1626 0.825E-03
226 F= -.24291856E+04 E0= -.24292692E+04 d E =-.205638E-02
trial-energy change: -0.002056 1 .order -0.002038 -0.002647 -0.001429
step: 0.8140(harm= 0.8140) dis= 0.01509 next Energy= -2429.186466 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918189303E+04 0.37584E-02 -0.26596E+00 1704 0.197E+00 0.348E-01
DAV: 2 -0.242918701825E+04 -0.51252E-02 -0.57918E-02 1932 0.262E-01 0.208E-01
DAV: 3 -0.242918681766E+04 0.20059E-03 -0.28277E-03 2220 0.545E-02 0.182E-01
DAV: 4 -0.242918660789E+04 0.20977E-03 -0.34105E-03 2274 0.434E-02 0.132E-01
DAV: 5 -0.242918651671E+04 0.91183E-04 -0.16941E-03 2085 0.426E-02 0.642E-02
DAV: 6 -0.242918647834E+04 0.38368E-04 -0.42943E-04 2058 0.214E-02 0.280E-02
DAV: 7 -0.242918646995E+04 0.83908E-05 -0.51390E-05 1842 0.992E-03
227 F= -.24291865E+04 E0= -.24292695E+04 d E =-.288048E-02
curvature: -9.86 expect dE=-0.100E+00 dE for cont linesearch -0.102E-07
trial: gam= 1.51758 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.133E-04 (trialstep = 0.196E+00)
search vector abs. value= 0.405E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918598488E+04 0.49346E-03 -0.12580E+00 1704 0.136E+00 0.238E-01
DAV: 2 -0.242918838341E+04 -0.23985E-02 -0.27135E-02 1914 0.179E-01 0.136E-01
DAV: 3 -0.242918823838E+04 0.14503E-03 -0.57249E-04 2085 0.301E-02 0.910E-02
DAV: 4 -0.242918823685E+04 0.15300E-05 -0.56744E-04 2157 0.293E-02 0.789E-02
DAV: 5 -0.242918815907E+04 0.77785E-04 -0.44066E-04 2112 0.265E-02 0.303E-02
DAV: 6 -0.242918815679E+04 0.22802E-05 -0.16535E-04 1941 0.117E-02 0.206E-02
DAV: 7 -0.242918815281E+04 0.39748E-05 -0.21949E-05 1104 0.543E-03
228 F= -.24291882E+04 E0= -.24292710E+04 d E =-.168287E-02
trial-energy change: -0.001683 1 .order -0.001689 -0.001990 -0.001389
step: 0.6487(harm= 0.6487) dis= 0.01877 next Energy= -2429.189767 (dE=-0.330E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917856569E+04 0.95911E-02 -0.67351E+00 1704 0.313E+00 0.548E-01
DAV: 2 -0.242919124846E+04 -0.12683E-01 -0.14422E-01 1923 0.414E-01 0.314E-01
DAV: 3 -0.242919045104E+04 0.79742E-03 -0.32156E-03 2085 0.699E-02 0.212E-01
DAV: 4 -0.242919039545E+04 0.55591E-04 -0.30935E-03 2148 0.669E-02 0.182E-01
DAV: 5 -0.242918996005E+04 0.43539E-03 -0.21959E-03 2067 0.606E-02 0.580E-02
DAV: 6 -0.242918996580E+04 -0.57509E-05 -0.74604E-04 1932 0.264E-02 0.468E-02
DAV: 7 -0.242918994475E+04 0.21053E-04 -0.12445E-04 2031 0.120E-02 0.305E-02
DAV: 8 -0.242918993366E+04 0.11091E-04 -0.67497E-05 1914 0.106E-02 0.197E-02
DAV: 9 -0.242918992570E+04 0.79551E-05 -0.25707E-05 1347 0.709E-03
229 F= -.24291899E+04 E0= -.24292725E+04 d E =-.345576E-02
curvature: -12.91 expect dE=-0.122E+00 dE for cont linesearch -0.131E-04
trial: gam= 0.74778 g(F)= 0.942E-02 g(S)= 0.000E+00 ort = 0.640E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.237E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918933026E+04 0.60340E-03 -0.16014E+00 1704 0.153E+00 0.277E-01
DAV: 2 -0.242919240435E+04 -0.30741E-02 -0.35098E-02 1932 0.204E-01 0.155E-01
DAV: 3 -0.242919219224E+04 0.21211E-03 -0.95551E-04 2112 0.352E-02 0.107E-01
DAV: 4 -0.242919223213E+04 -0.39890E-04 -0.20175E-03 2391 0.347E-02 0.131E-01
DAV: 5 -0.242919207138E+04 0.16075E-03 -0.17237E-03 2364 0.318E-02 0.451E-02
DAV: 6 -0.242919207125E+04 0.12458E-06 -0.24761E-04 1995 0.152E-02 0.223E-02
DAV: 7 -0.242919206708E+04 0.41678E-05 -0.29892E-05 1491 0.701E-03
230 F= -.24291921E+04 E0= -.24292751E+04 d E =-.214138E-02
trial-energy change: -0.002141 1 .order -0.002116 -0.002833 -0.001398
step: 0.5652(harm= 0.5652) dis= 0.01260 next Energy= -2429.192722 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919014262E+04 0.19286E-02 -0.15187E+00 1704 0.149E+00 0.272E-01
DAV: 2 -0.242919307217E+04 -0.29296E-02 -0.33379E-02 1932 0.199E-01 0.150E-01
DAV: 3 -0.242919286930E+04 0.20287E-03 -0.78415E-04 2085 0.346E-02 0.101E-01
DAV: 4 -0.242919289488E+04 -0.25580E-04 -0.15094E-03 2328 0.344E-02 0.114E-01
DAV: 5 -0.242919275827E+04 0.13662E-03 -0.13756E-03 2301 0.308E-02 0.439E-02
DAV: 6 -0.242919275315E+04 0.51185E-05 -0.24033E-04 1995 0.147E-02 0.230E-02
DAV: 7 -0.242919274761E+04 0.55341E-05 -0.30532E-05 1491 0.716E-03
231 F= -.24291927E+04 E0= -.24292766E+04 d E =-.282191E-02
curvature: -6.76 expect dE=-0.544E-01 dE for cont linesearch -0.142E-06
trial: gam= 0.95568 g(F)= 0.805E-02 g(S)= 0.000E+00 ort =-0.704E-04 (trialstep = 0.342E+00)
search vector abs. value= 0.224E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919120968E+04 0.15435E-02 -0.20954E+00 1704 0.175E+00 0.314E-01
DAV: 2 -0.242919524789E+04 -0.40382E-02 -0.45850E-02 1932 0.233E-01 0.178E-01
DAV: 3 -0.242919498654E+04 0.26135E-03 -0.12689E-03 2076 0.411E-02 0.120E-01
DAV: 4 -0.242919498534E+04 0.12019E-05 -0.19337E-03 2238 0.399E-02 0.119E-01
DAV: 5 -0.242919489167E+04 0.93666E-04 -0.21528E-03 2301 0.362E-02 0.746E-02
DAV: 6 -0.242919483861E+04 0.53061E-04 -0.57575E-04 2085 0.192E-02 0.242E-02
DAV: 7 -0.242919483868E+04 -0.64931E-07 -0.58072E-05 1842 0.920E-03
232 F= -.24291948E+04 E0= -.24292787E+04 d E =-.209106E-02
trial-energy change: -0.002091 1 .order -0.002085 -0.002731 -0.001439
step: 0.7229(harm= 0.7229) dis= 0.01584 next Energy= -2429.195634 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919111681E+04 0.37218E-02 -0.25963E+00 1704 0.195E+00 0.350E-01
DAV: 2 -0.242919612902E+04 -0.50122E-02 -0.56863E-02 1932 0.260E-01 0.198E-01
DAV: 3 -0.242919581263E+04 0.31639E-03 -0.15210E-03 2085 0.455E-02 0.135E-01
DAV: 4 -0.242919582358E+04 -0.10957E-04 -0.23226E-03 2292 0.449E-02 0.137E-01
DAV: 5 -0.242919567802E+04 0.14556E-03 -0.25321E-03 2283 0.408E-02 0.770E-02
DAV: 6 -0.242919562524E+04 0.52781E-04 -0.67325E-04 2049 0.212E-02 0.281E-02
DAV: 7 -0.242919562413E+04 0.11108E-05 -0.68622E-05 1896 0.988E-03
233 F= -.24291956E+04 E0= -.24292793E+04 d E =-.287651E-02
curvature: -10.14 expect dE=-0.995E-01 dE for cont linesearch -0.266E-06
trial: gam= 1.11596 g(F)= 0.981E-02 g(S)= 0.000E+00 ort =-0.766E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.289E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919389493E+04 0.17303E-02 -0.23896E+00 1704 0.187E+00 0.337E-01
DAV: 2 -0.242919853883E+04 -0.46439E-02 -0.52716E-02 1932 0.250E-01 0.205E-01
DAV: 3 -0.242919835488E+04 0.18395E-03 -0.34690E-03 2274 0.526E-02 0.178E-01
DAV: 4 -0.242919812959E+04 0.22529E-03 -0.32107E-03 2310 0.388E-02 0.121E-01
DAV: 5 -0.242919810520E+04 0.24389E-04 -0.15556E-03 2148 0.412E-02 0.794E-02
DAV: 6 -0.242919802239E+04 0.82816E-04 -0.51622E-04 2067 0.249E-02 0.258E-02
DAV: 7 -0.242919801999E+04 0.23960E-05 -0.71118E-05 1932 0.100E-02
234 F= -.24291980E+04 E0= -.24292811E+04 d E =-.239586E-02
trial-energy change: -0.002396 1 .order -0.002393 -0.003157 -0.001630
step: 0.6710(harm= 0.6710) dis= 0.01679 next Energy= -2429.198887 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919415124E+04 0.38711E-02 -0.27225E+00 1704 0.200E+00 0.359E-01
DAV: 2 -0.242919943063E+04 -0.52794E-02 -0.59946E-02 1932 0.267E-01 0.215E-01
DAV: 3 -0.242919920547E+04 0.22517E-03 -0.36059E-03 2265 0.546E-02 0.185E-01
DAV: 4 -0.242919898832E+04 0.21715E-03 -0.37772E-03 2301 0.413E-02 0.134E-01
DAV: 5 -0.242919891876E+04 0.69564E-04 -0.17244E-03 2130 0.443E-02 0.780E-02
DAV: 6 -0.242919884114E+04 0.77613E-04 -0.53523E-04 2049 0.262E-02 0.281E-02
DAV: 7 -0.242919883546E+04 0.56825E-05 -0.79582E-05 1995 0.111E-02
235 F= -.24291988E+04 E0= -.24292813E+04 d E =-.321133E-02
curvature: -9.96 expect dE=-0.109E+00 dE for cont linesearch -0.168E-05
trial: gam= 1.09710 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.221E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.358E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919636962E+04 0.24715E-02 -0.29006E+00 1704 0.206E+00 0.370E-01
DAV: 2 -0.242920205000E+04 -0.56804E-02 -0.64920E-02 1923 0.277E-01 0.235E-01
DAV: 3 -0.242920186559E+04 0.18441E-03 -0.61378E-03 2301 0.634E-02 0.224E-01
DAV: 4 -0.242920146071E+04 0.40487E-03 -0.48954E-03 2346 0.451E-02 0.132E-01
DAV: 5 -0.242920145630E+04 0.44154E-05 -0.18295E-03 2103 0.463E-02 0.872E-02
DAV: 6 -0.242920135403E+04 0.10227E-03 -0.62608E-04 2067 0.286E-02 0.300E-02
DAV: 7 -0.242920135055E+04 0.34781E-05 -0.10651E-04 1968 0.109E-02 0.210E-02
DAV: 8 -0.242920134462E+04 0.59364E-05 -0.32040E-05 1500 0.793E-03
236 F= -.24292013E+04 E0= -.24292844E+04 d E =-.250916E-02
trial-energy change: -0.002509 1 .order -0.002529 -0.003392 -0.001666
step: 0.6244(harm= 0.6244) dis= 0.01752 next Energy= -2429.202168 (dE=-0.333E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919744979E+04 0.39008E-02 -0.27010E+00 1704 0.199E+00 0.355E-01
DAV: 2 -0.242920270225E+04 -0.52525E-02 -0.60193E-02 1932 0.267E-01 0.228E-01
DAV: 3 -0.242920252940E+04 0.17286E-03 -0.58680E-03 2319 0.617E-02 0.220E-01
DAV: 4 -0.242920213139E+04 0.39801E-03 -0.46154E-03 2373 0.441E-02 0.128E-01
DAV: 5 -0.242920211537E+04 0.16013E-04 -0.16814E-03 2103 0.458E-02 0.844E-02
DAV: 6 -0.242920201567E+04 0.99701E-04 -0.59594E-04 2067 0.285E-02 0.294E-02
DAV: 7 -0.242920201153E+04 0.41406E-05 -0.10951E-04 2004 0.111E-02 0.209E-02
DAV: 8 -0.242920200338E+04 0.81568E-05 -0.28504E-05 1527 0.792E-03
237 F= -.24292020E+04 E0= -.24292859E+04 d E =-.316791E-02
curvature: -10.47 expect dE=-0.117E+00 dE for cont linesearch -0.448E-05
trial: gam= 1.02965 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.391E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.390E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919804194E+04 0.39696E-02 -0.38223E+00 1704 0.237E+00 0.421E-01
DAV: 2 -0.242920536519E+04 -0.73232E-02 -0.82641E-02 1932 0.313E-01 0.233E-01
DAV: 3 -0.242920486441E+04 0.50078E-03 -0.13335E-03 2076 0.476E-02 0.150E-01
DAV: 4 -0.242920501704E+04 -0.15264E-03 -0.42313E-03 2310 0.611E-02 0.184E-01
DAV: 5 -0.242920462026E+04 0.39679E-03 -0.26208E-03 2337 0.405E-02 0.400E-02
DAV: 6 -0.242920465724E+04 -0.36980E-04 -0.19393E-04 1950 0.159E-02 0.289E-02
DAV: 7 -0.242920465222E+04 0.50206E-05 -0.50120E-05 1896 0.920E-03
238 F= -.24292047E+04 E0= -.24292890E+04 d E =-.264884E-02
trial-energy change: -0.002649 1 .order -0.002655 -0.003736 -0.001574
step: 0.6016(harm= 0.6016) dis= 0.01778 next Energy= -2429.205232 (dE=-0.323E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920170917E+04 0.29481E-02 -0.20291E+00 1704 0.173E+00 0.310E-01
DAV: 2 -0.242920562856E+04 -0.39194E-02 -0.44109E-02 1932 0.229E-01 0.170E-01
DAV: 3 -0.242920537276E+04 0.25580E-03 -0.70484E-04 2076 0.352E-02 0.109E-01
DAV: 4 -0.242920542824E+04 -0.55479E-04 -0.13138E-03 2265 0.417E-02 0.117E-01
DAV: 5 -0.242920525790E+04 0.17034E-03 -0.10119E-03 2202 0.294E-02 0.331E-02
DAV: 6 -0.242920526507E+04 -0.71719E-05 -0.14002E-04 1986 0.120E-02 0.245E-02
DAV: 7 -0.242920525922E+04 0.58461E-05 -0.29384E-05 1212 0.683E-03
239 F= -.24292053E+04 E0= -.24292899E+04 d E =-.325585E-02
curvature: -10.92 expect dE=-0.104E+00 dE for cont linesearch -0.305E-07
trial: gam= 0.73346 g(F)= 0.948E-02 g(S)= 0.000E+00 ort = 0.330E-04 (trialstep = 0.399E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920311514E+04 0.21499E-02 -0.27045E+00 1704 0.199E+00 0.370E-01
DAV: 2 -0.242920830106E+04 -0.51859E-02 -0.59629E-02 1950 0.268E-01 0.207E-01
DAV: 3 -0.242920800732E+04 0.29375E-03 -0.23512E-03 2166 0.511E-02 0.155E-01
DAV: 4 -0.242920797330E+04 0.34013E-04 -0.32346E-03 2364 0.437E-02 0.159E-01
DAV: 5 -0.242920779249E+04 0.18081E-03 -0.27764E-03 2274 0.430E-02 0.725E-02
DAV: 6 -0.242920774896E+04 0.43536E-04 -0.59016E-04 2049 0.244E-02 0.295E-02
DAV: 7 -0.242920774363E+04 0.53279E-05 -0.76747E-05 1968 0.109E-02
240 F= -.24292077E+04 E0= -.24292915E+04 d E =-.248441E-02
trial-energy change: -0.002484 1 .order -0.002454 -0.003789 -0.001120
step: 0.5661(harm= 0.5661) dis= 0.01266 next Energy= -2429.207949 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920711998E+04 0.62897E-03 -0.47710E-01 1704 0.837E-01 0.159E-01
DAV: 2 -0.242920804950E+04 -0.92951E-03 -0.10674E-02 1959 0.114E-01 0.866E-02
DAV: 3 -0.242920799237E+04 0.57133E-04 -0.33202E-04 2121 0.223E-02 0.619E-02
DAV: 4 -0.242920798358E+04 0.87819E-05 -0.44433E-04 2256 0.191E-02 0.606E-02
DAV: 5 -0.242920794543E+04 0.38153E-04 -0.40868E-04 2139 0.193E-02 0.315E-02
DAV: 6 -0.242920793557E+04 0.98601E-05 -0.11786E-04 1986 0.110E-02 0.144E-02
DAV: 7 -0.242920793224E+04 0.33328E-05 -0.15666E-05 1275 0.562E-03
241 F= -.24292079E+04 E0= -.24292910E+04 d E =-.267301E-02
curvature: -6.53 expect dE=-0.553E-01 dE for cont linesearch -0.158E-05
trial: gam= 0.96742 g(F)= 0.848E-02 g(S)= 0.000E+00 ort =-0.231E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.213E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920505015E+04 0.28854E-02 -0.30883E+00 1704 0.213E+00 0.376E-01
DAV: 2 -0.242921091729E+04 -0.58671E-02 -0.66577E-02 1941 0.282E-01 0.220E-01
DAV: 3 -0.242921060842E+04 0.30887E-03 -0.19940E-03 2121 0.548E-02 0.168E-01
DAV: 4 -0.242921051307E+04 0.95356E-04 -0.28033E-03 2283 0.477E-02 0.147E-01
DAV: 5 -0.242921036267E+04 0.15039E-03 -0.24494E-03 2166 0.456E-02 0.813E-02
DAV: 6 -0.242921031236E+04 0.50313E-04 -0.76022E-04 2031 0.230E-02 0.313E-02
DAV: 7 -0.242921030678E+04 0.55839E-05 -0.72704E-05 1896 0.104E-02
242 F= -.24292103E+04 E0= -.24292932E+04 d E =-.237454E-02
trial-energy change: -0.002375 1 .order -0.002351 -0.003567 -0.001135
step: 0.6339(harm= 0.6339) dis= 0.01421 next Energy= -2429.210548 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920937557E+04 0.93679E-03 -0.67351E-01 1704 0.993E-01 0.179E-01
DAV: 2 -0.242921068910E+04 -0.13135E-02 -0.14761E-02 1941 0.133E-01 0.102E-01
DAV: 3 -0.242921062211E+04 0.66987E-04 -0.37853E-04 2121 0.253E-02 0.758E-02
DAV: 4 -0.242921061246E+04 0.96541E-05 -0.52940E-04 2283 0.227E-02 0.691E-02
DAV: 5 -0.242921057737E+04 0.35087E-04 -0.53868E-04 2175 0.217E-02 0.393E-02
DAV: 6 -0.242921056572E+04 0.11646E-04 -0.16337E-04 1986 0.108E-02 0.151E-02
DAV: 7 -0.242921056425E+04 0.14711E-05 -0.15222E-05 1185 0.505E-03
243 F= -.24292106E+04 E0= -.24292934E+04 d E =-.263201E-02
curvature: -8.19 expect dE=-0.709E-01 dE for cont linesearch -0.247E-06
trial: gam= 0.91263 g(F)= 0.867E-02 g(S)= 0.000E+00 ort =-0.802E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920720002E+04 0.33657E-02 -0.33750E+00 1704 0.223E+00 0.420E-01
DAV: 2 -0.242921367825E+04 -0.64782E-02 -0.73760E-02 1941 0.298E-01 0.228E-01
DAV: 3 -0.242921328893E+04 0.38932E-03 -0.20963E-03 2121 0.573E-02 0.173E-01
DAV: 4 -0.242921320619E+04 0.82739E-04 -0.33349E-03 2301 0.516E-02 0.159E-01
DAV: 5 -0.242921299073E+04 0.21546E-03 -0.27065E-03 2175 0.492E-02 0.785E-02
DAV: 6 -0.242921295220E+04 0.38536E-04 -0.77610E-04 2022 0.244E-02 0.332E-02
DAV: 7 -0.242921294438E+04 0.78173E-05 -0.78405E-05 1932 0.110E-02
244 F= -.24292129E+04 E0= -.24292960E+04 d E =-.238013E-02
trial-energy change: -0.002380 1 .order -0.002381 -0.004061 -0.000700
step: 0.5710(harm= 0.5710) dis= 0.01203 next Energy= -2429.213018 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921273423E+04 0.21797E-03 -0.14678E-01 1716 0.465E-01 0.922E-02
DAV: 2 -0.242921303130E+04 -0.29707E-03 -0.33387E-03 1959 0.634E-02 0.476E-02
DAV: 3 -0.242921301436E+04 0.16939E-04 -0.75933E-05 1968 0.128E-02 0.344E-02
DAV: 4 -0.242921301075E+04 0.36113E-05 -0.85548E-05 1563 0.115E-02
245 F= -.24292130E+04 E0= -.24292961E+04 d E =-.244649E-02
curvature: -6.18 expect dE=-0.457E-01 dE for cont linesearch -0.604E-05
trial: gam= 0.82514 g(F)= 0.739E-02 g(S)= 0.000E+00 ort = 0.426E-03 (trialstep = 0.492E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921096108E+04 0.20533E-02 -0.25500E+00 1704 0.194E+00 0.361E-01
DAV: 2 -0.242921578807E+04 -0.48270E-02 -0.55074E-02 1959 0.259E-01 0.209E-01
DAV: 3 -0.242921552389E+04 0.26417E-03 -0.18917E-03 2103 0.566E-02 0.159E-01
DAV: 4 -0.242921529832E+04 0.22557E-03 -0.11058E-03 2112 0.427E-02 0.108E-01
DAV: 5 -0.242921522074E+04 0.77576E-04 -0.12353E-03 2049 0.415E-02 0.668E-02
DAV: 6 -0.242921518582E+04 0.34921E-04 -0.59376E-04 2067 0.213E-02 0.310E-02
DAV: 7 -0.242921517836E+04 0.74670E-05 -0.60985E-05 1851 0.983E-03
246 F= -.24292152E+04 E0= -.24292978E+04 d E =-.216761E-02
trial-energy change: -0.002168 1 .order -0.002285 -0.003809 -0.000761
step: 0.6716(harm= 0.6151) dis= 0.01205 next Energy= -2429.215311 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921464424E+04 0.54159E-03 -0.34054E-01 1716 0.708E-01 0.134E-01
DAV: 2 -0.242921531304E+04 -0.66880E-03 -0.76208E-03 1959 0.962E-02 0.769E-02
DAV: 3 -0.242921527674E+04 0.36293E-04 -0.30838E-04 2157 0.222E-02 0.611E-02
DAV: 4 -0.242921524469E+04 0.32056E-04 -0.25963E-04 2202 0.174E-02 0.451E-02
DAV: 5 -0.242921523166E+04 0.13026E-04 -0.29151E-04 2094 0.176E-02 0.363E-02
DAV: 6 -0.242921521592E+04 0.15735E-04 -0.12666E-04 1977 0.104E-02 0.116E-02
DAV: 7 -0.242921521365E+04 0.22750E-05 -0.12733E-05 1293 0.572E-03
247 F= -.24292152E+04 E0= -.24292972E+04 d E =-.220290E-02
curvature: -4.22 expect dE=-0.386E-01 dE for cont linesearch -0.182E-04
trial: gam= 1.34420 g(F)= 0.914E-02 g(S)= 0.000E+00 ort =-0.761E-03 (trialstep = 0.284E+00)
search vector abs. value= 0.251E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921439009E+04 0.82584E-03 -0.15312E+00 1704 0.150E+00 0.268E-01
DAV: 2 -0.242921732314E+04 -0.29331E-02 -0.33373E-02 1941 0.199E-01 0.168E-01
DAV: 3 -0.242921718839E+04 0.13476E-03 -0.21556E-03 2211 0.437E-02 0.142E-01
DAV: 4 -0.242921702992E+04 0.15847E-03 -0.17619E-03 2238 0.313E-02 0.946E-02
DAV: 5 -0.242921703824E+04 -0.83196E-05 -0.11952E-03 2157 0.326E-02 0.767E-02
DAV: 6 -0.242921696479E+04 0.73456E-04 -0.45072E-04 2076 0.210E-02 0.211E-02
DAV: 7 -0.242921696667E+04 -0.18789E-05 -0.61334E-05 1716 0.829E-03
248 F= -.24292170E+04 E0= -.24292991E+04 d E =-.175302E-02
trial-energy change: -0.001753 1 .order -0.001743 -0.002304 -0.001181
step: 0.5825(harm= 0.5825) dis= 0.01447 next Energy= -2429.217577 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921476642E+04 0.21984E-02 -0.16930E+00 1704 0.157E+00 0.284E-01
DAV: 2 -0.242921804263E+04 -0.32762E-02 -0.37104E-02 1932 0.210E-01 0.176E-01
DAV: 3 -0.242921790115E+04 0.14148E-03 -0.22941E-03 2211 0.457E-02 0.148E-01
DAV: 4 -0.242921772917E+04 0.17198E-03 -0.18726E-03 2247 0.329E-02 0.986E-02
DAV: 5 -0.242921774212E+04 -0.12956E-04 -0.12916E-03 2184 0.342E-02 0.808E-02
DAV: 6 -0.242921766146E+04 0.80666E-04 -0.49255E-04 2058 0.218E-02 0.224E-02
DAV: 7 -0.242921766363E+04 -0.21721E-05 -0.65663E-05 1779 0.853E-03
249 F= -.24292177E+04 E0= -.24293001E+04 d E =-.244998E-02
curvature: -9.00 expect dE=-0.843E-01 dE for cont linesearch -0.291E-05
trial: gam= 0.71747 g(F)= 0.937E-02 g(S)= 0.000E+00 ort = 0.285E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921769218E+04 -0.30723E-04 -0.13062E+00 1704 0.139E+00 0.279E-01
DAV: 2 -0.242922033574E+04 -0.26436E-02 -0.31507E-02 1968 0.192E-01 0.185E-01
DAV: 3 -0.242922026775E+04 0.67995E-04 -0.51946E-03 2400 0.543E-02 0.194E-01
DAV: 4 -0.242921990552E+04 0.36222E-03 -0.28856E-03 2382 0.370E-02 0.841E-02
DAV: 5 -0.242921987654E+04 0.28986E-04 -0.72863E-04 2031 0.339E-02 0.337E-02
DAV: 6 -0.242921986620E+04 0.10338E-04 -0.28213E-04 2058 0.171E-02 0.198E-02
DAV: 7 -0.242921986091E+04 0.52848E-05 -0.33702E-05 1644 0.782E-03
250 F= -.24292199E+04 E0= -.24293031E+04 d E =-.219728E-02
trial-energy change: -0.002197 1 .order -0.002199 -0.003292 -0.001107
step: 0.5179(harm= 0.5179) dis= 0.00947 next Energy= -2429.220143 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921956492E+04 0.30127E-03 -0.33543E-01 1704 0.703E-01 0.143E-01
DAV: 2 -0.242922024010E+04 -0.67517E-03 -0.80446E-03 1995 0.981E-02 0.932E-02
DAV: 3 -0.242922022320E+04 0.16899E-04 -0.13203E-03 2400 0.287E-02 0.976E-02
DAV: 4 -0.242922012269E+04 0.10051E-03 -0.69612E-04 2337 0.199E-02 0.428E-02
DAV: 5 -0.242922010855E+04 0.14146E-04 -0.19832E-04 2004 0.195E-02 0.240E-02
DAV: 6 -0.242922009922E+04 0.93256E-05 -0.95905E-05 2067 0.114E-02
251 F= -.24292201E+04 E0= -.24293040E+04 d E =-.243559E-02
curvature: -3.75 expect dE=-0.259E-01 dE for cont linesearch -0.139E-05
trial: gam= 0.83105 g(F)= 0.690E-02 g(S)= 0.000E+00 ort =-0.226E-03 (trialstep = 0.379E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921993783E+04 0.17071E-03 -0.11623E+00 1704 0.131E+00 0.248E-01
DAV: 2 -0.242922218201E+04 -0.22442E-02 -0.25685E-02 1950 0.176E-01 0.138E-01
DAV: 3 -0.242922208149E+04 0.10052E-03 -0.13321E-03 2229 0.375E-02 0.122E-01
DAV: 4 -0.242922199014E+04 0.91354E-04 -0.14912E-03 2310 0.298E-02 0.895E-02
DAV: 5 -0.242922194555E+04 0.44588E-04 -0.80262E-04 2103 0.292E-02 0.458E-02
DAV: 6 -0.242922192588E+04 0.19668E-04 -0.22229E-04 2058 0.154E-02 0.189E-02
DAV: 7 -0.242922192304E+04 0.28472E-05 -0.26915E-05 1401 0.664E-03
252 F= -.24292219E+04 E0= -.24293053E+04 d E =-.182382E-02
trial-energy change: -0.001824 1 .order -0.001793 -0.002541 -0.001046
step: 0.6436(harm= 0.6436) dis= 0.01006 next Energy= -2429.222259 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922130411E+04 0.62177E-03 -0.57023E-01 1704 0.915E-01 0.175E-01
DAV: 2 -0.242922241857E+04 -0.11145E-02 -0.12682E-02 1959 0.124E-01 0.973E-02
DAV: 3 -0.242922236666E+04 0.51911E-04 -0.60602E-04 2229 0.270E-02 0.846E-02
DAV: 4 -0.242922231792E+04 0.48733E-04 -0.65948E-04 2265 0.215E-02 0.616E-02
DAV: 5 -0.242922229809E+04 0.19835E-04 -0.44086E-04 2094 0.217E-02 0.388E-02
DAV: 6 -0.242922228166E+04 0.16432E-04 -0.13911E-04 2058 0.116E-02 0.137E-02
DAV: 7 -0.242922227985E+04 0.18060E-05 -0.15788E-05 1248 0.549E-03
253 F= -.24292223E+04 E0= -.24293051E+04 d E =-.218063E-02
curvature: -4.91 expect dE=-0.372E-01 dE for cont linesearch -0.123E-06
trial: gam= 1.02917 g(F)= 0.758E-02 g(S)= 0.000E+00 ort =-0.506E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.116E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922202188E+04 0.25977E-03 -0.13289E+00 1704 0.140E+00 0.267E-01
DAV: 2 -0.242922457299E+04 -0.25511E-02 -0.29553E-02 1959 0.189E-01 0.151E-01
DAV: 3 -0.242922447022E+04 0.10277E-03 -0.21242E-03 2283 0.394E-02 0.135E-01
DAV: 4 -0.242922434510E+04 0.12512E-03 -0.19192E-03 2400 0.314E-02 0.999E-02
DAV: 5 -0.242922425607E+04 0.89035E-04 -0.72619E-04 2031 0.310E-02 0.218E-02
DAV: 6 -0.242922426301E+04 -0.69466E-05 -0.15338E-04 1995 0.142E-02 0.192E-02
DAV: 7 -0.242922425801E+04 0.50000E-05 -0.19989E-05 1320 0.650E-03
254 F= -.24292243E+04 E0= -.24293065E+04 d E =-.197816E-02
trial-energy change: -0.001978 1 .order -0.001974 -0.002871 -0.001077
step: 0.6098(harm= 0.6098) dis= 0.01020 next Energy= -2429.224577 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922376258E+04 0.50044E-03 -0.47866E-01 1704 0.839E-01 0.162E-01
DAV: 2 -0.242922469179E+04 -0.92921E-03 -0.10735E-02 1959 0.114E-01 0.901E-02
DAV: 3 -0.242922465145E+04 0.40342E-04 -0.70699E-04 2247 0.236E-02 0.794E-02
DAV: 4 -0.242922461094E+04 0.40506E-04 -0.71588E-04 2337 0.188E-02 0.612E-02
DAV: 5 -0.242922457669E+04 0.34254E-04 -0.27321E-04 2022 0.195E-02 0.190E-02
DAV: 6 -0.242922457619E+04 0.49890E-06 -0.64941E-05 1977 0.963E-03
255 F= -.24292246E+04 E0= -.24293065E+04 d E =-.229634E-02
curvature: -4.69 expect dE=-0.362E-01 dE for cont linesearch -0.226E-10
trial: gam= 0.98920 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.747E-06 (trialstep = 0.408E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922401174E+04 0.56495E-03 -0.15627E+00 1704 0.152E+00 0.285E-01
DAV: 2 -0.242922699721E+04 -0.29855E-02 -0.34541E-02 1959 0.204E-01 0.162E-01
DAV: 3 -0.242922682885E+04 0.16836E-03 -0.17460E-03 2175 0.409E-02 0.127E-01
DAV: 4 -0.242922675325E+04 0.75594E-04 -0.18214E-03 2382 0.332E-02 0.109E-01
DAV: 5 -0.242922669539E+04 0.57864E-04 -0.14035E-03 2211 0.339E-02 0.657E-02
DAV: 6 -0.242922664742E+04 0.47964E-04 -0.38374E-04 2058 0.195E-02 0.224E-02
DAV: 7 -0.242922664603E+04 0.13951E-05 -0.50514E-05 1797 0.852E-03
256 F= -.24292266E+04 E0= -.24293094E+04 d E =-.206984E-02
trial-energy change: -0.002070 1 .order -0.002049 -0.003150 -0.000949
step: 0.5846(harm= 0.5846) dis= 0.00990 next Energy= -2429.226830 (dE=-0.225E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922634141E+04 0.30602E-03 -0.29113E-01 1704 0.654E-01 0.125E-01
DAV: 2 -0.242922690751E+04 -0.56611E-03 -0.65132E-03 1959 0.889E-02 0.697E-02
DAV: 3 -0.242922687185E+04 0.35663E-04 -0.25350E-04 2130 0.184E-02 0.526E-02
DAV: 4 -0.242922685660E+04 0.15247E-04 -0.26900E-04 2193 0.151E-02 0.438E-02
DAV: 5 -0.242922683830E+04 0.18305E-04 -0.21611E-04 2067 0.162E-02 0.264E-02
DAV: 6 -0.242922683073E+04 0.75722E-05 -0.75333E-05 1743 0.875E-03
257 F= -.24292268E+04 E0= -.24293103E+04 d E =-.225454E-02
curvature: -4.59 expect dE=-0.328E-01 dE for cont linesearch -0.179E-06
trial: gam= 0.90429 g(F)= 0.715E-02 g(S)= 0.000E+00 ort =-0.688E-04 (trialstep = 0.444E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922601450E+04 0.82380E-03 -0.16361E+00 1704 0.155E+00 0.294E-01
DAV: 2 -0.242922914229E+04 -0.31278E-02 -0.36091E-02 1959 0.209E-01 0.160E-01
DAV: 3 -0.242922893132E+04 0.21097E-03 -0.10580E-03 2112 0.383E-02 0.115E-01
DAV: 4 -0.242922895627E+04 -0.24955E-04 -0.20024E-03 2463 0.367E-02 0.126E-01
DAV: 5 -0.242922878489E+04 0.17138E-03 -0.12585E-03 2229 0.342E-02 0.358E-02
DAV: 6 -0.242922879472E+04 -0.98307E-05 -0.25645E-04 2013 0.157E-02 0.240E-02
DAV: 7 -0.242922878908E+04 0.56350E-05 -0.30571E-05 1383 0.691E-03
258 F= -.24292288E+04 E0= -.24293124E+04 d E =-.195836E-02
trial-energy change: -0.001958 1 .order -0.001937 -0.003145 -0.000730
step: 0.5779(harm= 0.5779) dis= 0.00910 next Energy= -2429.228878 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922863714E+04 0.15757E-03 -0.14994E-01 1716 0.469E-01 0.920E-02
DAV: 2 -0.242922893666E+04 -0.29951E-03 -0.33919E-03 1959 0.641E-02 0.486E-02
DAV: 3 -0.242922891834E+04 0.18313E-04 -0.72473E-05 2049 0.118E-02 0.337E-02
DAV: 4 -0.242922891772E+04 0.61883E-06 -0.81895E-05 1527 0.113E-02
259 F= -.24292289E+04 E0= -.24293124E+04 d E =-.208700E-02
curvature: -4.32 expect dE=-0.276E-01 dE for cont linesearch -0.799E-05
trial: gam= 0.86278 g(F)= 0.638E-02 g(S)= 0.000E+00 ort = 0.443E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.861E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922832141E+04 0.59693E-03 -0.15033E+00 1704 0.149E+00 0.291E-01
DAV: 2 -0.242923121712E+04 -0.28957E-02 -0.33402E-02 1959 0.203E-01 0.178E-01
DAV: 3 -0.242923105960E+04 0.15751E-03 -0.26415E-03 2193 0.518E-02 0.152E-01
DAV: 4 -0.242923080582E+04 0.25379E-03 -0.15513E-03 2193 0.335E-02 0.856E-02
DAV: 5 -0.242923085033E+04 -0.44509E-04 -0.12291E-03 2184 0.349E-02 0.947E-02
DAV: 6 -0.242923073557E+04 0.11476E-03 -0.63476E-04 2148 0.233E-02 0.210E-02
DAV: 7 -0.242923074288E+04 -0.73097E-05 -0.73315E-05 1950 0.103E-02
260 F= -.24292307E+04 E0= -.24293136E+04 d E =-.182515E-02
trial-energy change: -0.001825 1 .order -0.001908 -0.003182 -0.000634
step: 0.6287(harm= 0.5876) dis= 0.00894 next Energy= -2429.230846 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923051366E+04 0.22190E-03 -0.17088E-01 1704 0.502E-01 0.100E-01
DAV: 2 -0.242923085433E+04 -0.34067E-03 -0.39066E-03 1977 0.697E-02 0.578E-02
DAV: 3 -0.242923083281E+04 0.21519E-04 -0.19376E-04 2094 0.176E-02 0.469E-02
DAV: 4 -0.242923080611E+04 0.26696E-04 -0.10242E-04 1887 0.119E-02 0.271E-02
DAV: 5 -0.242923079466E+04 0.11453E-04 -0.73095E-05 1959 0.136E-02 0.161E-02
DAV: 6 -0.242923079276E+04 0.18980E-05 -0.45550E-05 1536 0.692E-03
261 F= -.24292308E+04 E0= -.24293132E+04 d E =-.187504E-02
curvature: -3.28 expect dE=-0.239E-01 dE for cont linesearch -0.971E-05
trial: gam= 1.21358 g(F)= 0.730E-02 g(S)= 0.000E+00 ort =-0.505E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923059304E+04 0.20162E-03 -0.10727E+00 1704 0.126E+00 0.231E-01
DAV: 2 -0.242923264466E+04 -0.20516E-02 -0.23507E-02 1941 0.169E-01 0.134E-01
DAV: 3 -0.242923255200E+04 0.92655E-04 -0.12150E-03 2238 0.336E-02 0.113E-01
DAV: 4 -0.242923248585E+04 0.66150E-04 -0.14330E-03 2373 0.268E-02 0.888E-02
DAV: 5 -0.242923244427E+04 0.41584E-04 -0.71269E-04 2148 0.266E-02 0.444E-02
DAV: 6 -0.242923242371E+04 0.20559E-04 -0.17755E-04 2049 0.150E-02 0.175E-02
DAV: 7 -0.242923242158E+04 0.21308E-05 -0.26652E-05 1410 0.643E-03
262 F= -.24292324E+04 E0= -.24293151E+04 d E =-.162882E-02
trial-energy change: -0.001629 1 .order -0.001602 -0.002176 -0.001029
step: 0.6173(harm= 0.6173) dis= 0.01084 next Energy= -2429.232856 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923140387E+04 0.10198E-02 -0.86391E-01 1704 0.113E+00 0.209E-01
DAV: 2 -0.242923307180E+04 -0.16679E-02 -0.19026E-02 1941 0.152E-01 0.120E-01
DAV: 3 -0.242923299898E+04 0.72819E-04 -0.98162E-04 2238 0.304E-02 0.102E-01
DAV: 4 -0.242923294200E+04 0.56977E-04 -0.11418E-03 2337 0.242E-02 0.793E-02
DAV: 5 -0.242923291057E+04 0.31428E-04 -0.56907E-04 2139 0.243E-02 0.418E-02
DAV: 6 -0.242923289072E+04 0.19850E-04 -0.14609E-04 2040 0.138E-02 0.157E-02
DAV: 7 -0.242923288879E+04 0.19379E-05 -0.22485E-05 1374 0.611E-03
263 F= -.24292329E+04 E0= -.24293160E+04 d E =-.209602E-02
curvature: -6.13 expect dE=-0.563E-01 dE for cont linesearch -0.231E-06
trial: gam= 1.04716 g(F)= 0.917E-02 g(S)= 0.000E+00 ort =-0.707E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923276186E+04 0.12887E-03 -0.13110E+00 1704 0.139E+00 0.268E-01
DAV: 2 -0.242923531346E+04 -0.25516E-02 -0.29191E-02 1950 0.188E-01 0.150E-01
DAV: 3 -0.242923521063E+04 0.10284E-03 -0.17283E-03 2247 0.414E-02 0.136E-01
DAV: 4 -0.242923507571E+04 0.13492E-03 -0.17745E-03 2310 0.325E-02 0.938E-02
DAV: 5 -0.242923502797E+04 0.47735E-04 -0.88199E-04 2094 0.306E-02 0.477E-02
DAV: 6 -0.242923500623E+04 0.21743E-04 -0.28506E-04 2085 0.165E-02 0.203E-02
DAV: 7 -0.242923500295E+04 0.32734E-05 -0.35989E-05 1608 0.738E-03
264 F= -.24292350E+04 E0= -.24293185E+04 d E =-.211417E-02
trial-energy change: -0.002114 1 .order -0.002109 -0.002999 -0.001220
step: 0.5555(harm= 0.5555) dis= 0.01039 next Energy= -2429.235416 (dE=-0.253E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923435774E+04 0.64849E-03 -0.61639E-01 1704 0.952E-01 0.185E-01
DAV: 2 -0.242923557086E+04 -0.12131E-02 -0.13823E-02 1950 0.129E-01 0.103E-01
DAV: 3 -0.242923552417E+04 0.46695E-04 -0.82083E-04 2256 0.291E-02 0.941E-02
DAV: 4 -0.242923545508E+04 0.69090E-04 -0.79295E-04 2283 0.228E-02 0.636E-02
DAV: 5 -0.242923543618E+04 0.18900E-04 -0.43528E-04 2085 0.216E-02 0.368E-02
DAV: 6 -0.242923542154E+04 0.14636E-04 -0.14695E-04 2085 0.120E-02 0.142E-02
DAV: 7 -0.242923541985E+04 0.16910E-05 -0.18932E-05 1212 0.554E-03
265 F= -.24292354E+04 E0= -.24293192E+04 d E =-.253106E-02
curvature: -4.72 expect dE=-0.343E-01 dE for cont linesearch -0.727E-11
trial: gam= 0.83419 g(F)= 0.726E-02 g(S)= 0.000E+00 ort =-0.488E-06 (trialstep = 0.375E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923513269E+04 0.28885E-03 -0.12476E+00 1704 0.135E+00 0.259E-01
DAV: 2 -0.242923756390E+04 -0.24312E-02 -0.27980E-02 1959 0.184E-01 0.153E-01
DAV: 3 -0.242923748125E+04 0.82647E-04 -0.24382E-03 2328 0.424E-02 0.150E-01
DAV: 4 -0.242923730509E+04 0.17617E-03 -0.21755E-03 2391 0.304E-02 0.897E-02
DAV: 5 -0.242923727944E+04 0.25643E-04 -0.66265E-04 2076 0.308E-02 0.523E-02
DAV: 6 -0.242923724326E+04 0.36185E-04 -0.22353E-04 2076 0.176E-02 0.181E-02
DAV: 7 -0.242923724047E+04 0.27903E-05 -0.36475E-05 1626 0.779E-03
266 F= -.24292372E+04 E0= -.24293203E+04 d E =-.182062E-02
trial-energy change: -0.001821 1 .order -0.001815 -0.002720 -0.000910
step: 0.5630(harm= 0.5630) dis= 0.00906 next Energy= -2429.237463 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923692426E+04 0.31900E-03 -0.31516E-01 1704 0.681E-01 0.132E-01
DAV: 2 -0.242923754534E+04 -0.62108E-03 -0.71566E-03 1959 0.932E-02 0.777E-02
DAV: 3 -0.242923752334E+04 0.22007E-04 -0.64880E-04 2319 0.225E-02 0.765E-02
DAV: 4 -0.242923747432E+04 0.49017E-04 -0.54463E-04 2346 0.159E-02 0.448E-02
DAV: 5 -0.242923746352E+04 0.10804E-04 -0.16499E-04 2040 0.171E-02 0.280E-02
DAV: 6 -0.242923745143E+04 0.12080E-04 -0.63373E-05 1914 0.101E-02 0.971E-03
DAV: 7 -0.242923744934E+04 0.20932E-05 -0.11705E-05 1149 0.523E-03
267 F= -.24292374E+04 E0= -.24293198E+04 d E =-.202949E-02
curvature: -4.46 expect dE=-0.297E-01 dE for cont linesearch -0.623E-07
trial: gam= 0.89826 g(F)= 0.665E-02 g(S)= 0.000E+00 ort =-0.401E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.993E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923711136E+04 0.34008E-03 -0.12777E+00 1704 0.137E+00 0.262E-01
DAV: 2 -0.242923956418E+04 -0.24528E-02 -0.28509E-02 1959 0.186E-01 0.159E-01
DAV: 3 -0.242923948827E+04 0.75903E-04 -0.28182E-03 2319 0.436E-02 0.155E-01
DAV: 4 -0.242923928487E+04 0.20341E-03 -0.22714E-03 2418 0.311E-02 0.904E-02
DAV: 5 -0.242923929533E+04 -0.10465E-04 -0.79388E-04 2112 0.313E-02 0.669E-02
DAV: 6 -0.242923923021E+04 0.65119E-04 -0.27754E-04 2067 0.196E-02 0.173E-02
DAV: 7 -0.242923923059E+04 -0.37786E-06 -0.45732E-05 1653 0.791E-03
268 F= -.24292392E+04 E0= -.24293214E+04 d E =-.178125E-02
trial-energy change: -0.001781 1 .order -0.001763 -0.002729 -0.000796
step: 0.5823(harm= 0.5823) dis= 0.00846 next Energy= -2429.239376 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923902291E+04 0.20730E-03 -0.21731E-01 1704 0.565E-01 0.111E-01
DAV: 2 -0.242923945337E+04 -0.43046E-03 -0.49427E-03 1959 0.775E-02 0.657E-02
DAV: 3 -0.242923944273E+04 0.10644E-04 -0.48186E-04 2301 0.181E-02 0.639E-02
DAV: 4 -0.242923940770E+04 0.35024E-04 -0.36906E-04 1905 0.131E-02 0.371E-02
DAV: 5 -0.242923941082E+04 -0.31129E-05 -0.14110E-04 1959 0.132E-02 0.282E-02
DAV: 6 -0.242923939908E+04 0.11740E-04 -0.48347E-05 1536 0.819E-03 0.716E-03
DAV: 7 -0.242923939899E+04 0.82466E-07 -0.69112E-06 978 0.353E-03
269 F= -.24292394E+04 E0= -.24293216E+04 d E =-.194965E-02
curvature: -4.37 expect dE=-0.301E-01 dE for cont linesearch -0.161E-06
trial: gam= 1.00711 g(F)= 0.689E-02 g(S)= 0.000E+00 ort = 0.605E-04 (trialstep = 0.411E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923901301E+04 0.38606E-03 -0.13918E+00 1704 0.143E+00 0.275E-01
DAV: 2 -0.242924163425E+04 -0.26212E-02 -0.30744E-02 1950 0.193E-01 0.149E-01
DAV: 3 -0.242924143802E+04 0.19622E-03 -0.10239E-03 2085 0.365E-02 0.996E-02
DAV: 4 -0.242924140437E+04 0.33652E-04 -0.85089E-04 2103 0.316E-02 0.814E-02
DAV: 5 -0.242924132344E+04 0.80934E-04 -0.47121E-04 2076 0.276E-02 0.289E-02
DAV: 6 -0.242924131791E+04 0.55317E-05 -0.15751E-04 1986 0.129E-02 0.188E-02
DAV: 7 -0.242924131323E+04 0.46751E-05 -0.25017E-05 1311 0.677E-03
270 F= -.24292413E+04 E0= -.24293246E+04 d E =-.191424E-02
trial-energy change: -0.001914 1 .order -0.001908 -0.002859 -0.000957
step: 0.6185(harm= 0.6185) dis= 0.00917 next Energy= -2429.241548 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924095265E+04 0.36525E-03 -0.35289E-01 1704 0.721E-01 0.140E-01
DAV: 2 -0.242924162667E+04 -0.67402E-03 -0.78994E-03 1959 0.980E-02 0.753E-02
DAV: 3 -0.242924157452E+04 0.52150E-04 -0.27978E-04 2085 0.192E-02 0.497E-02
DAV: 4 -0.242924156395E+04 0.10578E-04 -0.25246E-04 2085 0.168E-02 0.401E-02
DAV: 5 -0.242924154133E+04 0.22619E-04 -0.11800E-04 2049 0.150E-02 0.165E-02
DAV: 6 -0.242924153839E+04 0.29403E-05 -0.46951E-05 1563 0.769E-03
271 F= -.24292415E+04 E0= -.24293255E+04 d E =-.213939E-02
curvature: -4.80 expect dE=-0.325E-01 dE for cont linesearch -0.411E-06
trial: gam= 0.99996 g(F)= 0.678E-02 g(S)= 0.000E+00 ort =-0.961E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924058031E+04 0.96101E-03 -0.16007E+00 1704 0.154E+00 0.296E-01
DAV: 2 -0.242924365689E+04 -0.30766E-02 -0.35603E-02 1959 0.208E-01 0.169E-01
DAV: 3 -0.242924356741E+04 0.89481E-04 -0.29653E-03 2310 0.469E-02 0.160E-01
DAV: 4 -0.242924335736E+04 0.21005E-03 -0.22554E-03 2400 0.350E-02 0.102E-01
DAV: 5 -0.242924328994E+04 0.67422E-04 -0.85067E-04 2004 0.322E-02 0.316E-02
DAV: 6 -0.242924328946E+04 0.47431E-06 -0.20060E-04 2058 0.156E-02 0.211E-02
DAV: 7 -0.242924328495E+04 0.45083E-05 -0.25157E-05 1302 0.688E-03
272 F= -.24292433E+04 E0= -.24293270E+04 d E =-.174657E-02
trial-energy change: -0.001747 1 .order -0.001715 -0.002855 -0.000576
step: 0.5348(harm= 0.5348) dis= 0.00815 next Energy= -2429.243327 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924318140E+04 0.10806E-03 -0.10287E-01 1704 0.390E-01 0.775E-02
DAV: 2 -0.242924338943E+04 -0.20803E-03 -0.23698E-03 1959 0.536E-02 0.443E-02
DAV: 3 -0.242924338523E+04 0.42009E-05 -0.21645E-04 1977 0.126E-02 0.440E-02
DAV: 4 -0.242924336825E+04 0.16980E-04 -0.16434E-04 1617 0.936E-03 0.255E-02
DAV: 5 -0.242924336578E+04 0.24692E-05 -0.54178E-05 1716 0.925E-03
273 F= -.24292434E+04 E0= -.24293269E+04 d E =-.182739E-02
curvature: -4.57 expect dE=-0.287E-01 dE for cont linesearch -0.131E-06
trial: gam= 0.86925 g(F)= 0.628E-02 g(S)= 0.000E+00 ort = 0.572E-04 (trialstep = 0.448E+00)
search vector abs. value= 0.928E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924284514E+04 0.52311E-03 -0.13753E+00 1704 0.142E+00 0.271E-01
DAV: 2 -0.242924545267E+04 -0.26075E-02 -0.30108E-02 1968 0.193E-01 0.159E-01
DAV: 3 -0.242924532259E+04 0.13008E-03 -0.13641E-03 2103 0.453E-02 0.129E-01
DAV: 4 -0.242924515852E+04 0.16408E-03 -0.91247E-04 2148 0.341E-02 0.861E-02
DAV: 5 -0.242924516688E+04 -0.83616E-05 -0.12670E-03 2184 0.328E-02 0.855E-02
DAV: 6 -0.242924508463E+04 0.82252E-04 -0.54964E-04 2211 0.192E-02 0.208E-02
DAV: 7 -0.242924508781E+04 -0.31795E-05 -0.49038E-05 1806 0.856E-03
274 F= -.24292451E+04 E0= -.24293277E+04 d E =-.172203E-02
trial-energy change: -0.001722 1 .order -0.001755 -0.002839 -0.000672
step: 0.5874(harm= 0.5874) dis= 0.00785 next Energy= -2429.245225 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924495058E+04 0.13405E-03 -0.13245E-01 1704 0.441E-01 0.864E-02
DAV: 2 -0.242924521159E+04 -0.26101E-03 -0.29802E-03 1986 0.608E-02 0.502E-02
DAV: 3 -0.242924519831E+04 0.13279E-04 -0.12179E-04 2049 0.148E-02 0.404E-02
DAV: 4 -0.242924518060E+04 0.17704E-04 -0.82361E-05 1536 0.112E-02 0.265E-02
DAV: 5 -0.242924517901E+04 0.15875E-05 -0.11590E-04 1932 0.116E-02 0.264E-02
DAV: 6 -0.242924517076E+04 0.82499E-05 -0.56961E-05 1347 0.675E-03
275 F= -.24292452E+04 E0= -.24293273E+04 d E =-.180499E-02
curvature: -4.30 expect dE=-0.267E-01 dE for cont linesearch -0.113E-05
trial: gam= 1.01232 g(F)= 0.620E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924443673E+04 0.74229E-03 -0.14408E+00 1704 0.145E+00 0.277E-01
DAV: 2 -0.242924713519E+04 -0.26985E-02 -0.31264E-02 1950 0.196E-01 0.154E-01
DAV: 3 -0.242924696239E+04 0.17280E-03 -0.11901E-03 2175 0.382E-02 0.118E-01
DAV: 4 -0.242924693620E+04 0.26198E-04 -0.19207E-03 2355 0.327E-02 0.114E-01
DAV: 5 -0.242924682898E+04 0.10721E-03 -0.10714E-03 2247 0.311E-02 0.470E-02
DAV: 6 -0.242924681473E+04 0.14257E-04 -0.21662E-04 2049 0.165E-02 0.212E-02
DAV: 7 -0.242924681095E+04 0.37803E-05 -0.36209E-05 1545 0.764E-03
276 F= -.24292468E+04 E0= -.24293293E+04 d E =-.164018E-02
trial-energy change: -0.001640 1 .order -0.001612 -0.002643 -0.000581
step: 0.5608(harm= 0.5608) dis= 0.00773 next Energy= -2429.246865 (dE=-0.169E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924669513E+04 0.11960E-03 -0.11462E-01 1704 0.411E-01 0.810E-02
DAV: 2 -0.242924691850E+04 -0.22337E-03 -0.25570E-03 1959 0.560E-02 0.438E-02
DAV: 3 -0.242924690427E+04 0.14222E-04 -0.83581E-05 1896 0.113E-02 0.325E-02
DAV: 4 -0.242924690156E+04 0.27147E-05 -0.12449E-04 1491 0.976E-03 0.305E-02
DAV: 5 -0.242924689311E+04 0.84476E-05 -0.88046E-05 1572 0.963E-03
277 F= -.24292469E+04 E0= -.24293297E+04 d E =-.172235E-02
curvature: -4.69 expect dE=-0.279E-01 dE for cont linesearch -0.581E-07
trial: gam= 0.90396 g(F)= 0.596E-02 g(S)= 0.000E+00 ort = 0.354E-04 (trialstep = 0.462E+00)
search vector abs. value= 0.885E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924614834E+04 0.75322E-03 -0.14359E+00 1704 0.145E+00 0.283E-01
DAV: 2 -0.242924885667E+04 -0.27083E-02 -0.31462E-02 1959 0.196E-01 0.151E-01
DAV: 3 -0.242924866837E+04 0.18830E-03 -0.10266E-03 2085 0.365E-02 0.110E-01
DAV: 4 -0.242924870381E+04 -0.35442E-04 -0.21061E-03 2445 0.346E-02 0.125E-01
DAV: 5 -0.242924853230E+04 0.17151E-03 -0.11164E-03 2247 0.309E-02 0.272E-02
DAV: 6 -0.242924854731E+04 -0.15005E-04 -0.17851E-04 1995 0.142E-02 0.185E-02
DAV: 7 -0.242924854396E+04 0.33454E-05 -0.23044E-05 1275 0.656E-03
278 F= -.24292485E+04 E0= -.24293317E+04 d E =-.165085E-02
trial-energy change: -0.001651 1 .order -0.001648 -0.002770 -0.000527
step: 0.5709(harm= 0.5709) dis= 0.00737 next Energy= -2429.248603 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924846672E+04 0.80588E-04 -0.79548E-02 1716 0.342E-01 0.692E-02
DAV: 2 -0.242924862470E+04 -0.15799E-03 -0.17948E-03 1959 0.468E-02 0.364E-02
DAV: 3 -0.242924861616E+04 0.85404E-05 -0.57720E-05 1734 0.992E-03
279 F= -.24292486E+04 E0= -.24293319E+04 d E =-.172305E-02
curvature: -4.22 expect dE=-0.242E-01 dE for cont linesearch -0.439E-05
trial: gam= 0.94471 g(F)= 0.575E-02 g(S)= 0.000E+00 ort = 0.304E-03 (trialstep = 0.484E+00)
search vector abs. value= 0.853E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924808367E+04 0.54104E-03 -0.14432E+00 1704 0.146E+00 0.288E-01
DAV: 2 -0.242925073035E+04 -0.26467E-02 -0.31243E-02 1950 0.197E-01 0.168E-01
DAV: 3 -0.242925054764E+04 0.18271E-03 -0.11754E-03 2103 0.435E-02 0.126E-01
DAV: 4 -0.242925041758E+04 0.13006E-03 -0.71966E-04 2103 0.348E-02 0.859E-02
DAV: 5 -0.242925036363E+04 0.53943E-04 -0.69218E-04 2049 0.318E-02 0.470E-02
DAV: 6 -0.242925034761E+04 0.16025E-04 -0.35461E-04 2058 0.163E-02 0.263E-02
DAV: 7 -0.242925034290E+04 0.47041E-05 -0.51190E-05 1455 0.723E-03
280 F= -.24292503E+04 E0= -.24293333E+04 d E =-.172674E-02
trial-energy change: -0.001727 1 .order -0.001754 -0.002920 -0.000589
step: 0.6062(harm= 0.6062) dis= 0.00746 next Energy= -2429.250445 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925025853E+04 0.89078E-04 -0.92568E-02 1704 0.370E-01 0.743E-02
DAV: 2 -0.242925044262E+04 -0.18409E-03 -0.21171E-03 1968 0.510E-02 0.417E-02
DAV: 3 -0.242925043331E+04 0.93147E-05 -0.13067E-04 1833 0.116E-02 0.361E-02
DAV: 4 -0.242925042457E+04 0.87324E-05 -0.13128E-04 1464 0.898E-03 0.260E-02
DAV: 5 -0.242925042085E+04 0.37293E-05 -0.68277E-05 1482 0.918E-03
281 F= -.24292504E+04 E0= -.24293333E+04 d E =-.180468E-02
curvature: -4.29 expect dE=-0.242E-01 dE for cont linesearch -0.167E-05
trial: gam= 0.99451 g(F)= 0.564E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.480E+00)
search vector abs. value= 0.904E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924963352E+04 0.79105E-03 -0.14712E+00 1704 0.147E+00 0.286E-01
DAV: 2 -0.242925235395E+04 -0.27204E-02 -0.31853E-02 1950 0.198E-01 0.160E-01
DAV: 3 -0.242925220368E+04 0.15026E-03 -0.16632E-03 2202 0.400E-02 0.133E-01
DAV: 4 -0.242925213893E+04 0.64756E-04 -0.22863E-03 2427 0.337E-02 0.114E-01
DAV: 5 -0.242925203670E+04 0.10223E-03 -0.97276E-04 2157 0.319E-02 0.416E-02
DAV: 6 -0.242925202825E+04 0.84555E-05 -0.21378E-04 2031 0.164E-02 0.208E-02
DAV: 7 -0.242925202429E+04 0.39561E-05 -0.33458E-05 1509 0.741E-03
282 F= -.24292520E+04 E0= -.24293350E+04 d E =-.160344E-02
trial-energy change: -0.001603 1 .order -0.001598 -0.002795 -0.000401
step: 0.5602(harm= 0.5602) dis= 0.00697 next Energy= -2429.252052 (dE=-0.163E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925198520E+04 0.43049E-04 -0.41428E-02 1716 0.247E-01 0.514E-02
DAV: 2 -0.242925206868E+04 -0.83487E-04 -0.94761E-04 1950 0.340E-02 0.273E-02
DAV: 3 -0.242925206507E+04 0.36146E-05 -0.44157E-05 1437 0.718E-03
283 F= -.24292521E+04 E0= -.24293350E+04 d E =-.164422E-02
curvature: -4.35 expect dE=-0.248E-01 dE for cont linesearch -0.280E-05
trial: gam= 0.96540 g(F)= 0.571E-02 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.496E+00)
search vector abs. value= 0.904E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925124637E+04 0.82231E-03 -0.16066E+00 1704 0.153E+00 0.299E-01
DAV: 2 -0.242925416534E+04 -0.29190E-02 -0.34811E-02 1950 0.206E-01 0.171E-01
DAV: 3 -0.242925392703E+04 0.23831E-03 -0.14337E-03 2085 0.405E-02 0.119E-01
DAV: 4 -0.242925389202E+04 0.35009E-04 -0.15670E-03 2310 0.356E-02 0.107E-01
DAV: 5 -0.242925380370E+04 0.88320E-04 -0.13491E-03 2220 0.314E-02 0.605E-02
DAV: 6 -0.242925377480E+04 0.28892E-04 -0.42036E-04 2103 0.173E-02 0.256E-02
DAV: 7 -0.242925377163E+04 0.31710E-05 -0.50856E-05 1689 0.856E-03
284 F= -.24292538E+04 E0= -.24293372E+04 d E =-.170657E-02
trial-energy change: -0.001707 1 .order -0.001703 -0.002948 -0.000458
step: 0.5869(harm= 0.5869) dis= 0.00724 next Energy= -2429.253810 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925371810E+04 0.56708E-04 -0.54594E-02 1716 0.283E-01 0.578E-02
DAV: 2 -0.242925382782E+04 -0.10972E-03 -0.12543E-03 1959 0.392E-02 0.316E-02
DAV: 3 -0.242925382202E+04 0.57925E-05 -0.53816E-05 1572 0.877E-03
285 F= -.24292538E+04 E0= -.24293375E+04 d E =-.175696E-02
curvature: -4.46 expect dE=-0.267E-01 dE for cont linesearch -0.512E-05
trial: gam= 1.01566 g(F)= 0.599E-02 g(S)= 0.000E+00 ort = 0.322E-03 (trialstep = 0.465E+00)
search vector abs. value= 0.999E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925314902E+04 0.67880E-03 -0.15316E+00 1704 0.150E+00 0.302E-01
DAV: 2 -0.242925596270E+04 -0.28137E-02 -0.33493E-02 1959 0.202E-01 0.182E-01
DAV: 3 -0.242925589456E+04 0.68144E-04 -0.40452E-03 2346 0.512E-02 0.182E-01
DAV: 4 -0.242925559006E+04 0.30449E-03 -0.25411E-03 2373 0.381E-02 0.989E-02
DAV: 5 -0.242925554304E+04 0.47025E-04 -0.87299E-04 2004 0.329E-02 0.324E-02
DAV: 6 -0.242925553862E+04 0.44190E-05 -0.25324E-04 2049 0.158E-02 0.209E-02
DAV: 7 -0.242925553435E+04 0.42730E-05 -0.30703E-05 1284 0.735E-03
286 F= -.24292555E+04 E0= -.24293389E+04 d E =-.171232E-02
trial-energy change: -0.001712 1 .order -0.001745 -0.002938 -0.000551
step: 0.5727(harm= 0.5727) dis= 0.00710 next Energy= -2429.255630 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925545968E+04 0.78942E-04 -0.82293E-02 1716 0.348E-01 0.712E-02
DAV: 2 -0.242925562160E+04 -0.16192E-03 -0.18697E-03 1959 0.479E-02 0.397E-02
DAV: 3 -0.242925561295E+04 0.86499E-05 -0.11248E-04 1752 0.109E-02 0.340E-02
DAV: 4 -0.242925560479E+04 0.81655E-05 -0.11111E-04 1437 0.866E-03 0.248E-02
DAV: 5 -0.242925560187E+04 0.29147E-05 -0.68163E-05 1410 0.865E-03
287 F= -.24292556E+04 E0= -.24293388E+04 d E =-.177985E-02
curvature: -4.53 expect dE=-0.289E-01 dE for cont linesearch -0.765E-06
trial: gam= 1.03581 g(F)= 0.639E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.427E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925499524E+04 0.60955E-03 -0.14192E+00 1704 0.145E+00 0.282E-01
DAV: 2 -0.242925774248E+04 -0.27472E-02 -0.31721E-02 1968 0.197E-01 0.189E-01
DAV: 3 -0.242925770186E+04 0.40623E-04 -0.50030E-03 2328 0.570E-02 0.186E-01
DAV: 4 -0.242925732205E+04 0.37981E-03 -0.21236E-03 2328 0.374E-02 0.846E-02
DAV: 5 -0.242925734303E+04 -0.20981E-04 -0.83169E-04 2022 0.325E-02 0.568E-02
DAV: 6 -0.242925730087E+04 0.42162E-04 -0.28076E-04 2085 0.176E-02 0.215E-02
DAV: 7 -0.242925729792E+04 0.29503E-05 -0.36082E-05 1635 0.739E-03
288 F= -.24292573E+04 E0= -.24293401E+04 d E =-.169605E-02
trial-energy change: -0.001696 1 .order -0.001721 -0.002786 -0.000656
step: 0.5585(harm= 0.5585) dis= 0.00717 next Energy= -2429.257423 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925716623E+04 0.13464E-03 -0.13496E-01 1704 0.446E-01 0.889E-02
DAV: 2 -0.242925744181E+04 -0.27557E-03 -0.31287E-03 1968 0.617E-02 0.600E-02
DAV: 3 -0.242925743716E+04 0.46518E-05 -0.46951E-04 2202 0.183E-02 0.593E-02
DAV: 4 -0.242925739954E+04 0.37613E-04 -0.22366E-04 1707 0.122E-02 0.270E-02
DAV: 5 -0.242925740296E+04 -0.34188E-05 -0.87997E-05 1923 0.110E-02
289 F= -.24292574E+04 E0= -.24293401E+04 d E =-.180109E-02
curvature: -4.87 expect dE=-0.329E-01 dE for cont linesearch -0.158E-05
trial: gam= 1.01995 g(F)= 0.675E-02 g(S)= 0.000E+00 ort =-0.192E-03 (trialstep = 0.414E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925672405E+04 0.67550E-03 -0.15038E+00 1704 0.149E+00 0.292E-01
DAV: 2 -0.242925950035E+04 -0.27763E-02 -0.32515E-02 1950 0.200E-01 0.160E-01
DAV: 3 -0.242925933470E+04 0.16565E-03 -0.16036E-03 2193 0.409E-02 0.129E-01
DAV: 4 -0.242925928971E+04 0.44996E-04 -0.21049E-03 2400 0.339E-02 0.121E-01
DAV: 5 -0.242925916625E+04 0.12345E-03 -0.11555E-03 2139 0.326E-02 0.390E-02
DAV: 6 -0.242925916661E+04 -0.36015E-06 -0.22208E-04 2022 0.160E-02 0.224E-02
DAV: 7 -0.242925916085E+04 0.57621E-05 -0.27036E-05 1374 0.727E-03
290 F= -.24292592E+04 E0= -.24293421E+04 d E =-.175789E-02
trial-energy change: -0.001758 1 .order -0.001711 -0.002710 -0.000711
step: 0.5377(harm= 0.5606) dis= 0.00721 next Energy= -2429.259269 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925905942E+04 0.10719E-03 -0.13592E-01 1716 0.447E-01 0.901E-02
DAV: 2 -0.242925932169E+04 -0.26226E-03 -0.30184E-03 1950 0.608E-02 0.483E-02
DAV: 3 -0.242925930517E+04 0.16515E-04 -0.11381E-04 2004 0.126E-02 0.370E-02
DAV: 4 -0.242925930275E+04 0.24197E-05 -0.17797E-04 1671 0.106E-02 0.358E-02
DAV: 5 -0.242925929169E+04 0.11065E-04 -0.11163E-04 1734 0.104E-02 0.149E-02
DAV: 6 -0.242925929015E+04 0.15344E-05 -0.21969E-05 1212 0.542E-03
291 F= -.24292593E+04 E0= -.24293424E+04 d E =-.188719E-02
curvature: -5.21 expect dE=-0.325E-01 dE for cont linesearch -0.557E-05
trial: gam= 0.85490 g(F)= 0.624E-02 g(S)= 0.000E+00 ort = 0.365E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.981E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925887521E+04 0.41648E-03 -0.13659E+00 1704 0.141E+00 0.283E-01
DAV: 2 -0.242926148538E+04 -0.26102E-02 -0.31087E-02 1959 0.194E-01 0.181E-01
DAV: 3 -0.242926144327E+04 0.42116E-04 -0.43804E-03 2382 0.531E-02 0.193E-01
DAV: 4 -0.242926109296E+04 0.35030E-03 -0.28946E-03 2391 0.369E-02 0.920E-02
DAV: 5 -0.242926106651E+04 0.26452E-04 -0.77080E-04 2022 0.315E-02 0.386E-02
DAV: 6 -0.242926105336E+04 0.13152E-04 -0.29829E-04 2022 0.161E-02 0.194E-02
DAV: 7 -0.242926105048E+04 0.28800E-05 -0.34108E-05 1446 0.700E-03
292 F= -.24292611E+04 E0= -.24293446E+04 d E =-.176033E-02
trial-energy change: -0.001760 1 .order -0.001732 -0.002872 -0.000592
step: 0.5522(harm= 0.5522) dis= 0.00629 next Energy= -2429.261099 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926097815E+04 0.75212E-04 -0.92412E-02 1716 0.368E-01 0.762E-02
DAV: 2 -0.242926116408E+04 -0.18594E-03 -0.21532E-03 1959 0.513E-02 0.472E-02
DAV: 3 -0.242926116257E+04 0.15134E-05 -0.28976E-04 2076 0.145E-02 0.495E-02
DAV: 4 -0.242926113769E+04 0.24885E-04 -0.17897E-04 1617 0.102E-02 0.240E-02
DAV: 5 -0.242926113753E+04 0.15869E-06 -0.60050E-05 1797 0.897E-03
293 F= -.24292611E+04 E0= -.24293447E+04 d E =-.184737E-02
curvature: -4.13 expect dE=-0.234E-01 dE for cont linesearch -0.167E-06
trial: gam= 0.96134 g(F)= 0.567E-02 g(S)= 0.000E+00 ort = 0.630E-04 (trialstep = 0.461E+00)
search vector abs. value= 0.964E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926047974E+04 0.65794E-03 -0.14216E+00 1704 0.144E+00 0.286E-01
DAV: 2 -0.242926326633E+04 -0.27866E-02 -0.32825E-02 1968 0.198E-01 0.208E-01
DAV: 3 -0.242926310329E+04 0.16304E-03 -0.55645E-03 2373 0.557E-02 0.191E-01
DAV: 4 -0.242926277530E+04 0.32798E-03 -0.29772E-03 2373 0.362E-02 0.982E-02
DAV: 5 -0.242926281598E+04 -0.40673E-04 -0.85685E-04 2184 0.338E-02 0.847E-02
DAV: 6 -0.242926271172E+04 0.10425E-03 -0.37421E-04 2058 0.237E-02 0.192E-02
DAV: 7 -0.242926271542E+04 -0.37007E-05 -0.76999E-05 1977 0.964E-03
294 F= -.24292627E+04 E0= -.24293462E+04 d E =-.157790E-02
trial-energy change: -0.001578 1 .order -0.001564 -0.002642 -0.000486
step: 0.5651(harm= 0.5651) dis= 0.00614 next Energy= -2429.262756 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926264857E+04 0.63149E-04 -0.72650E-02 1716 0.327E-01 0.676E-02
DAV: 2 -0.242926280019E+04 -0.15162E-03 -0.17453E-03 1977 0.458E-02 0.473E-02
DAV: 3 -0.242926279344E+04 0.67501E-05 -0.29600E-04 1986 0.131E-02 0.439E-02
DAV: 4 -0.242926277526E+04 0.18186E-04 -0.14706E-04 1572 0.876E-03 0.223E-02
DAV: 5 -0.242926277735E+04 -0.20912E-05 -0.44713E-05 1419 0.806E-03
295 F= -.24292628E+04 E0= -.24293463E+04 d E =-.163982E-02
curvature: -4.76 expect dE=-0.272E-01 dE for cont linesearch -0.196E-05
trial: gam= 0.97176 g(F)= 0.573E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.478E+00)
search vector abs. value= 0.972E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926192950E+04 0.84575E-03 -0.15568E+00 1704 0.151E+00 0.296E-01
DAV: 2 -0.242926477293E+04 -0.28434E-02 -0.33270E-02 1941 0.202E-01 0.159E-01
DAV: 3 -0.242926454867E+04 0.22427E-03 -0.64865E-04 2085 0.362E-02 0.104E-01
DAV: 4 -0.242926457864E+04 -0.29971E-04 -0.69170E-04 2220 0.375E-02 0.998E-02
DAV: 5 -0.242926443521E+04 0.14343E-03 -0.56661E-04 2103 0.308E-02 0.326E-02
DAV: 6 -0.242926443853E+04 -0.33231E-05 -0.19504E-04 1968 0.133E-02 0.264E-02
DAV: 7 -0.242926443205E+04 0.64861E-05 -0.33864E-05 1221 0.669E-03
296 F= -.24292644E+04 E0= -.24293478E+04 d E =-.165470E-02
trial-energy change: -0.001655 1 .order -0.001675 -0.002831 -0.000520
step: 0.5859(harm= 0.5859) dis= 0.00639 next Energy= -2429.264511 (dE=-0.173E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926435227E+04 0.86265E-04 -0.79181E-02 1716 0.341E-01 0.701E-02
DAV: 2 -0.242926450723E+04 -0.15496E-03 -0.17812E-03 1959 0.467E-02 0.371E-02
DAV: 3 -0.242926449860E+04 0.86324E-05 -0.70640E-05 1689 0.960E-03
297 F= -.24292645E+04 E0= -.24293478E+04 d E =-.172125E-02
curvature: -4.81 expect dE=-0.287E-01 dE for cont linesearch -0.229E-05
trial: gam= 1.03231 g(F)= 0.598E-02 g(S)= 0.000E+00 ort = 0.215E-03 (trialstep = 0.442E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926380394E+04 0.70329E-03 -0.15449E+00 1704 0.150E+00 0.295E-01
DAV: 2 -0.242926675166E+04 -0.29477E-02 -0.34815E-02 1941 0.204E-01 0.217E-01
DAV: 3 -0.242926668711E+04 0.64548E-04 -0.72582E-03 2391 0.585E-02 0.210E-01
DAV: 4 -0.242926621270E+04 0.47441E-03 -0.23916E-03 2337 0.390E-02 0.863E-02
DAV: 5 -0.242926625026E+04 -0.37561E-04 -0.77743E-04 2031 0.336E-02 0.587E-02
DAV: 6 -0.242926620188E+04 0.48375E-04 -0.28463E-04 2085 0.184E-02 0.225E-02
DAV: 7 -0.242926619837E+04 0.35156E-05 -0.37501E-05 1680 0.801E-03
298 F= -.24292662E+04 E0= -.24293498E+04 d E =-.169977E-02
trial-energy change: -0.001700 1 .order -0.001696 -0.002737 -0.000654
step: 0.5803(harm= 0.5803) dis= 0.00675 next Energy= -2429.266297 (dE=-0.180E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926603707E+04 0.16481E-03 -0.15306E-01 1716 0.473E-01 0.923E-02
DAV: 2 -0.242926634297E+04 -0.30590E-03 -0.35035E-03 1950 0.650E-02 0.606E-02
DAV: 3 -0.242926633969E+04 0.32797E-05 -0.49654E-04 2283 0.173E-02 0.627E-02
DAV: 4 -0.242926630043E+04 0.39257E-04 -0.25633E-04 1806 0.122E-02 0.285E-02
DAV: 5 -0.242926630022E+04 0.21189E-06 -0.69745E-05 1950 0.109E-02
299 F= -.24292663E+04 E0= -.24293499E+04 d E =-.180162E-02
curvature: -5.15 expect dE=-0.323E-01 dE for cont linesearch -0.136E-05
trial: gam= 1.04991 g(F)= 0.627E-02 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.406E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926557583E+04 0.72460E-03 -0.14775E+00 1704 0.147E+00 0.283E-01
DAV: 2 -0.242926828325E+04 -0.27074E-02 -0.31573E-02 1959 0.196E-01 0.161E-01
DAV: 3 -0.242926817634E+04 0.10691E-03 -0.20208E-03 2247 0.436E-02 0.145E-01
DAV: 4 -0.242926802902E+04 0.14732E-03 -0.18504E-03 2328 0.347E-02 0.104E-01
DAV: 5 -0.242926794096E+04 0.88063E-04 -0.85641E-04 2040 0.317E-02 0.262E-02
DAV: 6 -0.242926794718E+04 -0.62179E-05 -0.16286E-04 2031 0.145E-02 0.203E-02
DAV: 7 -0.242926794233E+04 0.48455E-05 -0.23563E-05 1257 0.667E-03
300 F= -.24292679E+04 E0= -.24293516E+04 d E =-.164211E-02
trial-energy change: -0.001642 1 .order -0.001589 -0.002473 -0.000704
step: 0.5363(harm= 0.5676) dis= 0.00671 next Energy= -2429.268057 (dE=-0.176E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926782677E+04 0.12041E-03 -0.15270E-01 1704 0.473E-01 0.932E-02
DAV: 2 -0.242926811741E+04 -0.29064E-03 -0.33408E-03 1959 0.639E-02 0.523E-02
DAV: 3 -0.242926810637E+04 0.11041E-04 -0.18301E-04 2139 0.148E-02 0.468E-02
DAV: 4 -0.242926808956E+04 0.16804E-04 -0.18006E-04 1689 0.119E-02 0.330E-02
DAV: 5 -0.242926808335E+04 0.62178E-05 -0.11018E-04 1914 0.112E-02 0.172E-02
DAV: 6 -0.242926808033E+04 0.30115E-05 -0.27548E-05 1203 0.571E-03
301 F= -.24292681E+04 E0= -.24293517E+04 d E =-.178011E-02
curvature: -5.70 expect dE=-0.354E-01 dE for cont linesearch -0.435E-05
trial: gam= 0.88454 g(F)= 0.620E-02 g(S)= 0.000E+00 ort = 0.311E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926756132E+04 0.52203E-03 -0.14021E+00 1704 0.143E+00 0.278E-01
DAV: 2 -0.242927015377E+04 -0.25925E-02 -0.30197E-02 1941 0.192E-01 0.153E-01
DAV: 3 -0.242926999070E+04 0.16307E-03 -0.10999E-03 2184 0.362E-02 0.117E-01
DAV: 4 -0.242927000774E+04 -0.17047E-04 -0.21523E-03 2508 0.337E-02 0.126E-01
DAV: 5 -0.242926983770E+04 0.17004E-03 -0.90641E-04 2157 0.301E-02 0.240E-02
DAV: 6 -0.242926985482E+04 -0.17114E-04 -0.15515E-04 1995 0.139E-02 0.186E-02
DAV: 7 -0.242926985191E+04 0.29037E-05 -0.19538E-05 1203 0.615E-03
302 F= -.24292699E+04 E0= -.24293532E+04 d E =-.177158E-02
trial-energy change: -0.001772 1 .order -0.001740 -0.002800 -0.000681
step: 0.5710(harm= 0.5710) dis= 0.00648 next Energy= -2429.269930 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926971739E+04 0.13743E-03 -0.14530E-01 1704 0.462E-01 0.921E-02
DAV: 2 -0.242926999530E+04 -0.27791E-03 -0.31962E-03 1959 0.623E-02 0.496E-02
DAV: 3 -0.242926997977E+04 0.15532E-04 -0.12422E-04 2085 0.122E-02 0.384E-02
DAV: 4 -0.242926997754E+04 0.22326E-05 -0.19373E-04 1698 0.107E-02 0.378E-02
DAV: 5 -0.242926996556E+04 0.11980E-04 -0.10718E-04 1842 0.102E-02 0.153E-02
DAV: 6 -0.242926996388E+04 0.16771E-05 -0.20490E-05 1221 0.549E-03
303 F= -.24292700E+04 E0= -.24293532E+04 d E =-.188355E-02
curvature: -4.68 expect dE=-0.280E-01 dE for cont linesearch -0.662E-09
trial: gam= 1.07351 g(F)= 0.598E-02 g(S)= 0.000E+00 ort =-0.388E-05 (trialstep = 0.380E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926939739E+04 0.56817E-03 -0.13470E+00 1704 0.140E+00 0.266E-01
DAV: 2 -0.242927184909E+04 -0.24517E-02 -0.28734E-02 1932 0.187E-01 0.147E-01
DAV: 3 -0.242927165906E+04 0.19003E-03 -0.81179E-04 2076 0.346E-02 0.972E-02
DAV: 4 -0.242927164116E+04 0.17896E-04 -0.85795E-04 2112 0.312E-02 0.800E-02
DAV: 5 -0.242927155938E+04 0.81787E-04 -0.48736E-04 2076 0.259E-02 0.267E-02
DAV: 6 -0.242927155694E+04 0.24331E-05 -0.10893E-04 1977 0.117E-02 0.182E-02
DAV: 7 -0.242927155304E+04 0.38997E-05 -0.19207E-05 1113 0.585E-03
304 F= -.24292716E+04 E0= -.24293548E+04 d E =-.158916E-02
trial-energy change: -0.001589 1 .order -0.001568 -0.002272 -0.000863
step: 0.6136(harm= 0.6136) dis= 0.00774 next Energy= -2429.271796 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927099972E+04 0.55722E-03 -0.50628E-01 1704 0.860E-01 0.165E-01
DAV: 2 -0.242927193553E+04 -0.93581E-03 -0.10917E-02 1941 0.115E-01 0.913E-02
DAV: 3 -0.242927186893E+04 0.66600E-04 -0.40546E-04 2112 0.223E-02 0.656E-02
DAV: 4 -0.242927187112E+04 -0.21951E-05 -0.63314E-04 2310 0.198E-02 0.718E-02
DAV: 5 -0.242927183033E+04 0.40789E-04 -0.49940E-04 2274 0.186E-02 0.331E-02
DAV: 6 -0.242927182202E+04 0.83183E-05 -0.12390E-04 1788 0.101E-02 0.127E-02
DAV: 7 -0.242927182085E+04 0.11631E-05 -0.13101E-05 1095 0.480E-03
305 F= -.24292718E+04 E0= -.24293550E+04 d E =-.185697E-02
curvature: -6.60 expect dE=-0.506E-01 dE for cont linesearch -0.181E-06
trial: gam= 1.19980 g(F)= 0.768E-02 g(S)= 0.000E+00 ort =-0.593E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927163938E+04 0.18264E-03 -0.11391E+00 1704 0.129E+00 0.243E-01
DAV: 2 -0.242927374304E+04 -0.21037E-02 -0.24363E-02 1932 0.172E-01 0.142E-01
DAV: 3 -0.242927365823E+04 0.84809E-04 -0.14078E-03 2256 0.385E-02 0.127E-01
DAV: 4 -0.242927354126E+04 0.11697E-03 -0.13124E-03 2319 0.306E-02 0.906E-02
DAV: 5 -0.242927349521E+04 0.46050E-04 -0.78393E-04 2103 0.283E-02 0.405E-02
DAV: 6 -0.242927348329E+04 0.11915E-04 -0.18180E-04 2040 0.144E-02 0.193E-02
DAV: 7 -0.242927347997E+04 0.33193E-05 -0.25502E-05 1365 0.624E-03
306 F= -.24292735E+04 E0= -.24293570E+04 d E =-.165912E-02
trial-energy change: -0.001659 1 .order -0.001630 -0.002168 -0.001093
step: 0.5748(harm= 0.5748) dis= 0.00894 next Energy= -2429.274006 (dE=-0.219E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927216795E+04 0.13153E-02 -0.11774E+00 1704 0.131E+00 0.248E-01
DAV: 2 -0.242927435915E+04 -0.21912E-02 -0.25288E-02 1941 0.175E-01 0.145E-01
DAV: 3 -0.242927427195E+04 0.87201E-04 -0.14486E-03 2265 0.398E-02 0.130E-01
DAV: 4 -0.242927414268E+04 0.12927E-03 -0.13126E-03 2319 0.317E-02 0.906E-02
DAV: 5 -0.242927410379E+04 0.38888E-04 -0.84222E-04 2130 0.293E-02 0.467E-02
DAV: 6 -0.242927408382E+04 0.19967E-04 -0.21351E-04 2067 0.153E-02 0.199E-02
DAV: 7 -0.242927408069E+04 0.31266E-05 -0.29652E-05 1464 0.666E-03
307 F= -.24292741E+04 E0= -.24293579E+04 d E =-.225984E-02
curvature: -7.27 expect dE=-0.580E-01 dE for cont linesearch -0.209E-06
trial: gam= 0.98761 g(F)= 0.798E-02 g(S)= 0.000E+00 ort = 0.744E-04 (trialstep = 0.337E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927341633E+04 0.66749E-03 -0.15733E+00 1704 0.152E+00 0.286E-01
DAV: 2 -0.242927638062E+04 -0.29643E-02 -0.33961E-02 1950 0.204E-01 0.176E-01
DAV: 3 -0.242927622314E+04 0.15749E-03 -0.16208E-03 2121 0.499E-02 0.141E-01
DAV: 4 -0.242927601260E+04 0.21054E-03 -0.89280E-04 2103 0.361E-02 0.874E-02
DAV: 5 -0.242927604563E+04 -0.33038E-04 -0.13908E-03 2211 0.345E-02 0.942E-02
DAV: 6 -0.242927594761E+04 0.98021E-04 -0.65605E-04 2256 0.198E-02 0.221E-02
DAV: 7 -0.242927595434E+04 -0.67284E-05 -0.51845E-05 1725 0.864E-03
308 F= -.24292760E+04 E0= -.24293599E+04 d E =-.187365E-02
trial-energy change: -0.001874 1 .order -0.001874 -0.002714 -0.001035
step: 0.5448(harm= 0.5448) dis= 0.00846 next Energy= -2429.276274 (dE=-0.219E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927528859E+04 0.65903E-03 -0.59780E-01 1704 0.935E-01 0.177E-01
DAV: 2 -0.242927642685E+04 -0.11383E-02 -0.12944E-02 1950 0.126E-01 0.108E-01
DAV: 3 -0.242927636807E+04 0.58779E-04 -0.56315E-04 2112 0.308E-02 0.872E-02
DAV: 4 -0.242927628741E+04 0.80662E-04 -0.31897E-04 2103 0.225E-02 0.536E-02
DAV: 5 -0.242927629629E+04 -0.88845E-05 -0.49344E-04 2193 0.216E-02 0.566E-02
DAV: 6 -0.242927626130E+04 0.34988E-04 -0.24386E-04 2175 0.122E-02 0.140E-02
DAV: 7 -0.242927626309E+04 -0.17896E-05 -0.19363E-05 1356 0.558E-03
309 F= -.24292763E+04 E0= -.24293603E+04 d E =-.218240E-02
curvature: -6.62 expect dE=-0.474E-01 dE for cont linesearch -0.152E-06
trial: gam= 0.92041 g(F)= 0.715E-02 g(S)= 0.000E+00 ort =-0.670E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927517834E+04 0.10830E-02 -0.17928E+00 1704 0.162E+00 0.311E-01
DAV: 2 -0.242927852025E+04 -0.33419E-02 -0.38859E-02 1959 0.217E-01 0.180E-01
DAV: 3 -0.242927834971E+04 0.17053E-03 -0.24182E-03 2238 0.464E-02 0.150E-01
DAV: 4 -0.242927819326E+04 0.15645E-03 -0.22932E-03 2292 0.355E-02 0.111E-01
DAV: 5 -0.242927817343E+04 0.19831E-04 -0.11870E-03 2175 0.357E-02 0.802E-02
DAV: 6 -0.242927808970E+04 0.83731E-04 -0.39929E-04 2076 0.225E-02 0.220E-02
DAV: 7 -0.242927809189E+04 -0.21936E-05 -0.66586E-05 1896 0.905E-03
310 F= -.24292781E+04 E0= -.24293617E+04 d E =-.182880E-02
trial-energy change: -0.001829 1 .order -0.001815 -0.002684 -0.000946
step: 0.5848(harm= 0.5848) dis= 0.00843 next Energy= -2429.278336 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927746640E+04 0.62330E-03 -0.53259E-01 1704 0.884E-01 0.172E-01