Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.516040061623E+03 0.51604E+03 -0.88202E+03 240 0.402E+02
DAV: 2 0.204553025181E+03 -0.31149E+03 -0.28873E+03 360 0.807E+01
DAV: 3 -0.407057396853E+02 -0.24526E+03 -0.23488E+03 328 0.803E+01
DAV: 4 -0.952021602625E+02 -0.54496E+02 -0.52625E+02 284 0.511E+01
DAV: 5 -0.968880635292E+02 -0.16859E+01 -0.16784E+01 304 0.110E+01 0.318E+01
DAV: 6 -0.382971470869E+02 0.58591E+02 -0.14314E+02 232 0.361E+01 0.151E+01
DAV: 7 -0.694321766896E+02 -0.31135E+02 -0.38961E+01 280 0.179E+01 0.104E+01
DAV: 8 -0.758767521064E+02 -0.64446E+01 -0.48214E+00 296 0.810E+00 0.649E+00
DAV: 9 -0.901383031802E+02 -0.14262E+02 -0.64132E+00 264 0.787E+00 0.429E+00
DAV: 10 -0.945372387071E+02 -0.43989E+01 -0.19405E+00 304 0.421E+00 0.317E+00
DAV: 11 -0.979636999614E+02 -0.34265E+01 -0.97298E-01 248 0.318E+00 0.268E+00
DAV: 12 -0.999554910852E+02 -0.19918E+01 -0.65212E-01 240 0.220E+00 0.304E+00
DAV: 13 -0.990016815685E+02 0.95381E+00 -0.18478E-01 220 0.139E+00 0.285E+00
DAV: 14 -0.990059601525E+02 -0.42786E-02 -0.53305E-01 280 0.226E+00 0.260E+00
DAV: 15 -0.995774945118E+02 -0.57153E+00 -0.14525E+00 208 0.403E+00 0.391E+00
DAV: 16 -0.998614959302E+02 -0.28400E+00 -0.84866E-02 304 0.110E+00 0.373E+00
DAV: 17 -0.100176939385E+03 -0.31544E+00 -0.96821E-02 256 0.906E-01 0.418E+00
DAV: 18 -0.100507136722E+03 -0.33020E+00 -0.33418E-02 272 0.683E-01 0.394E+00
DAV: 19 -0.103951633302E+03 -0.34445E+01 -0.17577E+00 248 0.380E+00 0.292E+00
DAV: 20 -0.105284054978E+03 -0.13324E+01 -0.56136E-01 248 0.230E+00 0.298E+00
DAV: 21 -0.106237572904E+03 -0.95352E+00 -0.87159E-01 224 0.236E+00 0.363E+00
DAV: 22 -0.106727774241E+03 -0.49020E+00 -0.17048E-01 272 0.121E+00 0.396E+00
DAV: 23 -0.107064105981E+03 -0.33633E+00 -0.36897E-01 232 0.160E+00 0.368E+00
DAV: 24 -0.106811420859E+03 0.25269E+00 -0.59817E-02 240 0.822E-01 0.424E+00
DAV: 25 -0.106753907735E+03 0.57513E-01 -0.50521E-03 320 0.232E-01 0.406E+00
DAV: 26 -0.107077874081E+03 -0.32397E+00 -0.92689E-02 216 0.108E+00 0.292E+00
DAV: 27 -0.107790193566E+03 -0.71232E+00 -0.24853E-01 216 0.153E+00 0.234E+00
DAV: 28 -0.107965021406E+03 -0.17483E+00 -0.70356E-02 304 0.849E-01 0.238E+00
DAV: 29 -0.108151381689E+03 -0.18636E+00 -0.55702E-02 272 0.656E-01 0.220E+00
DAV: 30 -0.108609544068E+03 -0.45816E+00 -0.31451E-01 264 0.146E+00 0.102E+00
DAV: 31 -0.108825254967E+03 -0.21571E+00 -0.24453E-02 256 0.542E-01 0.140E+00
DAV: 32 -0.108907345670E+03 -0.82091E-01 -0.13256E-02 240 0.308E-01 0.129E+00
DAV: 33 -0.109000223589E+03 -0.92878E-01 -0.25799E-02 240 0.439E-01 0.112E+00
DAV: 34 -0.109031225265E+03 -0.31002E-01 -0.15581E-02 312 0.402E-01 0.684E-01
DAV: 35 -0.109079090833E+03 -0.47866E-01 -0.11106E-02 236 0.288E-01 0.329E-01
DAV: 36 -0.109163670878E+03 -0.84580E-01 -0.33048E-03 240 0.175E-01 0.180E-01
DAV: 37 -0.109206523555E+03 -0.42853E-01 -0.32149E-03 256 0.144E-01 0.135E-01
DAV: 38 -0.109218481710E+03 -0.11958E-01 -0.15394E-03 268 0.101E-01 0.153E-01
DAV: 39 -0.109218901669E+03 -0.41996E-03 -0.22880E-03 260 0.153E-01 0.219E-01
DAV: 40 -0.109219488522E+03 -0.58685E-03 -0.13136E-03 236 0.893E-02 0.954E-02
DAV: 41 -0.109224372354E+03 -0.48838E-02 -0.74053E-04 240 0.881E-02 0.352E-02
DAV: 42 -0.109231111829E+03 -0.67395E-02 -0.20972E-04 232 0.498E-02 0.795E-02
DAV: 43 -0.109238351929E+03 -0.72401E-02 -0.65458E-05 228 0.244E-02 0.705E-02
DAV: 44 -0.109243592630E+03 -0.52407E-02 -0.54558E-05 208 0.242E-02 0.437E-02
DAV: 45 -0.109248813719E+03 -0.52211E-02 -0.46847E-05 188 0.182E-02 0.294E-02
DAV: 46 -0.109252666454E+03 -0.38527E-02 -0.29931E-05 212 0.160E-02 0.186E-02
DAV: 47 -0.109254120407E+03 -0.14540E-02 -0.93284E-06 192 0.991E-03 0.980E-03
DAV: 48 -0.109254772389E+03 -0.65198E-03 -0.71664E-06 224 0.933E-03 0.387E-03
DAV: 49 -0.109255273108E+03 -0.50072E-03 -0.86495E-06 196 0.100E-02 0.945E-03
DAV: 50 -0.109255451149E+03 -0.17804E-03 -0.19096E-06 216 0.494E-03 0.849E-03
DAV: 51 -0.109255542243E+03 -0.91094E-04 -0.16022E-06 180 0.418E-03 0.365E-03
DAV: 52 -0.109255622891E+03 -0.80648E-04 -0.92542E-07 184 0.315E-03 0.146E-03
DAV: 53 -0.109255667974E+03 -0.45084E-04 -0.28436E-07 224 0.167E-03 0.192E-03
DAV: 54 -0.109255689695E+03 -0.21720E-04 -0.17275E-07 216 0.112E-03 0.164E-03
DAV: 55 -0.109255700836E+03 -0.11141E-04 -0.19208E-07 224 0.132E-03 0.123E-03
DAV: 56 -0.109255706486E+03 -0.56495E-05 -0.85382E-08 196 0.912E-04
1 F= -.10925571E+03 E0= -.10926182E+03 d E =-.109256E+03 mag= -0.0688
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.596E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.596E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104493569076E+03 0.47621E+01 -0.64669E+02 208 0.999E+01 0.131E+01
DAV: 2 -0.105695766703E+03 -0.12022E+01 -0.24829E+01 272 0.191E+01 0.563E+00
DAV: 3 -0.105241664562E+03 0.45410E+00 -0.21518E+00 304 0.543E+00 0.286E+00
DAV: 4 -0.105174738127E+03 0.66926E-01 -0.36635E-01 256 0.240E+00 0.127E+00
DAV: 5 -0.105165974040E+03 0.87641E-02 -0.50260E-02 256 0.108E+00 0.556E-01
DAV: 6 -0.105167230722E+03 -0.12567E-02 -0.28258E-02 240 0.686E-01 0.255E-01
DAV: 7 -0.105168627221E+03 -0.13965E-02 -0.31805E-03 264 0.210E-01 0.142E-01
DAV: 8 -0.105171524313E+03 -0.28971E-02 -0.46960E-03 220 0.220E-01 0.871E-02
DAV: 9 -0.105173332378E+03 -0.18081E-02 -0.11303E-03 280 0.133E-01 0.600E-02
DAV: 10 -0.105175856170E+03 -0.25238E-02 -0.13938E-03 220 0.148E-01 0.394E-02
DAV: 11 -0.105178212092E+03 -0.23559E-02 -0.72542E-04 240 0.827E-02 0.320E-02
DAV: 12 -0.105180513138E+03 -0.23010E-02 -0.63583E-04 224 0.651E-02 0.160E-02
DAV: 13 -0.105182269655E+03 -0.17565E-02 -0.36667E-04 236 0.476E-02 0.115E-02
DAV: 14 -0.105183226323E+03 -0.95667E-03 -0.10222E-04 272 0.266E-02 0.788E-03
DAV: 15 -0.105184062775E+03 -0.83645E-03 -0.48821E-05 212 0.163E-02 0.546E-03
DAV: 16 -0.105184779339E+03 -0.71656E-03 -0.40455E-05 220 0.132E-02 0.448E-03
DAV: 17 -0.105185021744E+03 -0.24241E-03 -0.48137E-06 232 0.596E-03 0.326E-03
DAV: 18 -0.105185412911E+03 -0.39117E-03 -0.98776E-06 184 0.817E-03 0.234E-03
DAV: 19 -0.105185601899E+03 -0.18899E-03 -0.29857E-06 208 0.430E-03 0.212E-03
DAV: 20 -0.105185833290E+03 -0.23139E-03 -0.23835E-06 184 0.419E-03 0.111E-03
DAV: 21 -0.105186037257E+03 -0.20397E-03 -0.16921E-06 200 0.364E-03 0.868E-04
DAV: 22 -0.105186151260E+03 -0.11400E-03 -0.57385E-07 216 0.238E-03 0.709E-04
DAV: 23 -0.105186320374E+03 -0.16911E-03 -0.87318E-07 184 0.298E-03 0.433E-04
DAV: 24 -0.105186401075E+03 -0.80701E-04 -0.39360E-07 224 0.211E-03 0.369E-04
DAV: 25 -0.105186449851E+03 -0.48775E-04 -0.15585E-07 208 0.136E-03 0.225E-04
DAV: 26 -0.105186504559E+03 -0.54708E-04 -0.19505E-07 204 0.152E-03 0.232E-04
DAV: 27 -0.105186517358E+03 -0.12799E-04 -0.51685E-08 240 0.708E-04 0.142E-04
DAV: 28 -0.105186527743E+03 -0.10385E-04 -0.34977E-08 224 0.640E-04 0.135E-04
DAV: 29 -0.105186534519E+03 -0.67763E-05 -0.15555E-08 196 0.391E-04
2 F= -.10518653E+03 E0= -.10519040E+03 d E =0.406917E+01 mag= -0.0002
trial-energy change: 4.069172 1 .order 7.825406 -5.959269 21.610082
step: 0.4146(harm= 0.2162) dis= 0.09804 next Energy= -110.758551 (dE=-0.150E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110637443720E+03 -0.54509E+01 -0.24064E+02 208 0.635E+01 0.627E+00
DAV: 2 -0.110793151982E+03 -0.15571E+00 -0.93290E+00 280 0.107E+01 0.380E+00
DAV: 3 -0.110640392900E+03 0.15276E+00 -0.66764E-01 288 0.294E+00 0.287E+00
DAV: 4 -0.110608768150E+03 0.31625E-01 -0.11077E-01 248 0.129E+00 0.160E+00
DAV: 5 -0.110592170522E+03 0.16598E-01 -0.73984E-02 248 0.120E+00 0.298E-01
DAV: 6 -0.110593668193E+03 -0.14977E-02 -0.24970E-02 288 0.582E-01 0.205E-01
DAV: 7 -0.110594070592E+03 -0.40240E-03 -0.25454E-03 240 0.188E-01 0.137E-01
DAV: 8 -0.110594665801E+03 -0.59521E-03 -0.88882E-04 216 0.127E-01 0.530E-02
DAV: 9 -0.110595523798E+03 -0.85800E-03 -0.42121E-04 232 0.869E-02 0.367E-02
DAV: 10 -0.110596233986E+03 -0.71019E-03 -0.13725E-04 248 0.511E-02 0.219E-02
DAV: 11 -0.110597062060E+03 -0.82807E-03 -0.11291E-04 224 0.441E-02 0.150E-02
DAV: 12 -0.110597990595E+03 -0.92853E-03 -0.10885E-04 192 0.437E-02 0.891E-03
DAV: 13 -0.110598628163E+03 -0.63757E-03 -0.96070E-05 240 0.331E-02 0.603E-03
DAV: 14 -0.110598942594E+03 -0.31443E-03 -0.22068E-05 272 0.143E-02 0.411E-03
DAV: 15 -0.110599140868E+03 -0.19827E-03 -0.66553E-06 176 0.709E-03 0.241E-03
DAV: 16 -0.110599304115E+03 -0.16325E-03 -0.95649E-06 216 0.598E-03 0.171E-03
DAV: 17 -0.110599370411E+03 -0.66296E-04 -0.17728E-06 208 0.303E-03 0.123E-03
DAV: 18 -0.110599422150E+03 -0.51739E-04 -0.11133E-06 184 0.243E-03 0.636E-04
DAV: 19 -0.110599451269E+03 -0.29119E-04 -0.69137E-07 208 0.193E-03 0.592E-04
DAV: 20 -0.110599462891E+03 -0.11622E-04 -0.22356E-07 232 0.118E-03 0.392E-04
DAV: 21 -0.110599472877E+03 -0.99858E-05 -0.13852E-07 168 0.932E-04
3 F= -.11059947E+03 E0= -.11060334E+03 d E =-.134377E+01 mag= -0.0000
curvature: -0.10 expect dE=-0.560E+00 dE for cont linesearch -0.156E-02
trial: gam= 0.98031 g(F)= 0.554E+01 g(S)= 0.000E+00 ort =-0.303E+00 (trialstep = 0.493E+00)
search vector abs. value= 0.107E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111138254012E+03 -0.53879E+00 -0.18848E+02 240 0.560E+01 0.492E+00
DAV: 2 -0.111530319620E+03 -0.39207E+00 -0.56288E+00 304 0.863E+00 0.258E+00
DAV: 3 -0.111442404274E+03 0.87915E-01 -0.34100E-01 272 0.235E+00 0.137E+00
DAV: 4 -0.111420959717E+03 0.21445E-01 -0.71219E-02 288 0.119E+00 0.555E-01
DAV: 5 -0.111415986969E+03 0.49727E-02 -0.22415E-02 304 0.741E-01 0.195E-01
DAV: 6 -0.111415474933E+03 0.51204E-03 -0.64000E-03 256 0.328E-01 0.120E-01
DAV: 7 -0.111415595572E+03 -0.12064E-03 -0.11341E-03 240 0.148E-01 0.623E-02
DAV: 8 -0.111416287014E+03 -0.69144E-03 -0.64623E-04 224 0.130E-01 0.386E-02
DAV: 9 -0.111417155516E+03 -0.86850E-03 -0.46919E-04 272 0.980E-02 0.277E-02
DAV: 10 -0.111418528806E+03 -0.13733E-02 -0.23230E-04 224 0.707E-02 0.171E-02
DAV: 11 -0.111419781408E+03 -0.12526E-02 -0.20092E-04 240 0.576E-02 0.118E-02
DAV: 12 -0.111420314894E+03 -0.53349E-03 -0.69693E-05 288 0.288E-02 0.818E-03
DAV: 13 -0.111420647053E+03 -0.33216E-03 -0.97883E-06 192 0.883E-03 0.551E-03
DAV: 14 -0.111421110014E+03 -0.46296E-03 -0.35915E-05 216 0.124E-02 0.403E-03
DAV: 15 -0.111421191786E+03 -0.81772E-04 -0.17689E-06 224 0.415E-03 0.302E-03
DAV: 16 -0.111421379650E+03 -0.18786E-03 -0.80525E-06 176 0.736E-03 0.174E-03
DAV: 17 -0.111421426244E+03 -0.46594E-04 -0.16017E-06 224 0.370E-03 0.134E-03
DAV: 18 -0.111421468463E+03 -0.42219E-04 -0.11178E-06 192 0.292E-03 0.672E-04
DAV: 19 -0.111421500691E+03 -0.32228E-04 -0.65100E-07 208 0.196E-03 0.509E-04
DAV: 20 -0.111421512045E+03 -0.11355E-04 -0.21508E-07 208 0.112E-03 0.339E-04
DAV: 21 -0.111421524480E+03 -0.12435E-04 -0.18478E-07 160 0.116E-03 0.227E-04
DAV: 22 -0.111421529276E+03 -0.47960E-05 -0.77098E-08 200 0.686E-04
4 F= -.11142153E+03 E0= -.11142539E+03 d E =-.822056E+00 mag= -0.0000
trial-energy change: -0.822056 1 .order -0.813715 -2.584465 0.957035
step: 0.3611(harm= 0.3598) dis= 0.08013 next Energy= -111.549357 (dE=-0.950E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111538057222E+03 -0.11653E+00 -0.13636E+01 208 0.152E+01 0.106E+00
DAV: 2 -0.111556960425E+03 -0.18903E-01 -0.34724E-01 264 0.213E+00 0.674E-01
DAV: 3 -0.111552230763E+03 0.47297E-02 -0.13392E-02 272 0.489E-01 0.382E-01
DAV: 4 -0.111550772093E+03 0.14587E-02 -0.82160E-03 272 0.419E-01 0.103E-01
DAV: 5 -0.111550784037E+03 -0.11944E-04 -0.24724E-03 304 0.203E-01 0.610E-02
DAV: 6 -0.111550853153E+03 -0.69117E-04 -0.29794E-04 240 0.654E-02 0.378E-02
DAV: 7 -0.111551015164E+03 -0.16201E-03 -0.98417E-05 240 0.407E-02 0.175E-02
DAV: 8 -0.111551235552E+03 -0.22039E-03 -0.61388E-05 240 0.354E-02 0.103E-02
DAV: 9 -0.111551494975E+03 -0.25942E-03 -0.51379E-05 240 0.310E-02 0.881E-03
DAV: 10 -0.111551720527E+03 -0.22555E-03 -0.26681E-05 224 0.207E-02 0.503E-03
DAV: 11 -0.111551869087E+03 -0.14856E-03 -0.12348E-05 208 0.113E-02 0.270E-03
DAV: 12 -0.111551999118E+03 -0.13003E-03 -0.83049E-06 184 0.763E-03 0.158E-03
DAV: 13 -0.111552067957E+03 -0.68839E-04 -0.49314E-06 240 0.534E-03 0.119E-03
DAV: 14 -0.111552105910E+03 -0.37953E-04 -0.19025E-06 192 0.410E-03 0.775E-04
DAV: 15 -0.111552134726E+03 -0.28816E-04 -0.15951E-06 224 0.311E-03 0.522E-04
DAV: 16 -0.111552147783E+03 -0.13056E-04 -0.65871E-07 224 0.213E-03 0.310E-04
DAV: 17 -0.111552157345E+03 -0.95623E-05 -0.32650E-07 208 0.144E-03
5 F= -.11155216E+03 E0= -.11155602E+03 d E =-.952684E+00 mag= -0.0000
curvature: -0.37 expect dE=-0.126E+01 dE for cont linesearch -0.273E-04
trial: gam= 0.42849 g(F)= 0.344E+01 g(S)= 0.000E+00 ort =-0.282E-01 (trialstep = 0.467E+00)
search vector abs. value= 0.537E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112354344684E+03 -0.80220E+00 -0.74858E+01 240 0.348E+01 0.274E+00
DAV: 2 -0.112508833980E+03 -0.15449E+00 -0.22630E+00 272 0.541E+00 0.158E+00
DAV: 3 -0.112484687887E+03 0.24146E-01 -0.64265E-02 320 0.117E+00 0.101E+00
DAV: 4 -0.112476613322E+03 0.80746E-02 -0.66213E-02 240 0.116E+00 0.282E-01
DAV: 5 -0.112476480395E+03 0.13293E-03 -0.17820E-02 288 0.590E-01 0.161E-01
DAV: 6 -0.112476598247E+03 -0.11785E-03 -0.37357E-03 224 0.227E-01 0.994E-02
DAV: 7 -0.112476787164E+03 -0.18892E-03 -0.88456E-04 272 0.141E-01 0.518E-02
DAV: 8 -0.112477363096E+03 -0.57593E-03 -0.34859E-04 224 0.879E-02 0.300E-02
DAV: 9 -0.112477785223E+03 -0.42213E-03 -0.15671E-04 288 0.592E-02 0.170E-02
DAV: 10 -0.112478467336E+03 -0.68211E-03 -0.87492E-05 208 0.482E-02 0.120E-02
DAV: 11 -0.112479161607E+03 -0.69427E-03 -0.10559E-04 216 0.452E-02 0.902E-03
DAV: 12 -0.112479561478E+03 -0.39987E-03 -0.65747E-05 272 0.275E-02 0.452E-03
DAV: 13 -0.112479762807E+03 -0.20133E-03 -0.91796E-06 208 0.919E-03 0.302E-03
DAV: 14 -0.112479901286E+03 -0.13848E-03 -0.61098E-06 192 0.637E-03 0.190E-03
DAV: 15 -0.112479978883E+03 -0.77598E-04 -0.43215E-06 192 0.546E-03 0.135E-03
DAV: 16 -0.112480011864E+03 -0.32981E-04 -0.15466E-06 208 0.450E-03 0.826E-04
DAV: 17 -0.112480043580E+03 -0.31716E-04 -0.10865E-06 192 0.297E-03 0.521E-04
DAV: 18 -0.112480057316E+03 -0.13736E-04 -0.45223E-07 208 0.169E-03 0.420E-04
DAV: 19 -0.112480068269E+03 -0.10952E-04 -0.22872E-07 192 0.125E-03 0.225E-04
DAV: 20 -0.112480073371E+03 -0.51023E-05 -0.10966E-07 208 0.814E-04
6 F= -.11248007E+03 E0= -.11248408E+03 d E =-.927916E+00 mag= 0.0000
trial-energy change: -0.927916 1 .order -0.905132 -1.599104 -0.211161
step: 0.5305(harm= 0.5376) dis= 0.05898 next Energy= -112.494577 (dE=-0.942E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112492764153E+03 -0.12696E-01 -0.13877E+00 240 0.476E+00 0.325E-01
DAV: 2 -0.112495321401E+03 -0.25572E-02 -0.39423E-02 232 0.731E-01 0.205E-01
DAV: 3 -0.112494917576E+03 0.40382E-03 -0.13274E-03 272 0.163E-01 0.126E-01
DAV: 4 -0.112494772726E+03 0.14485E-03 -0.11177E-03 224 0.151E-01 0.406E-02
DAV: 5 -0.112494744308E+03 0.28418E-04 -0.30319E-04 288 0.791E-02 0.223E-02
DAV: 6 -0.112494742126E+03 0.21823E-05 -0.73264E-05 224 0.325E-02
7 F= -.11249474E+03 E0= -.11249911E+03 d E =-.942585E+00 mag= -0.0000
curvature: -0.42 expect dE=-0.701E+00 dE for cont linesearch -0.175E-04
trial: gam= 0.46801 g(F)= 0.168E+01 g(S)= 0.000E+00 ort = 0.150E-01 (trialstep = 0.479E+00)
search vector abs. value= 0.287E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112543943218E+03 -0.49199E-01 -0.54829E+01 208 0.296E+01 0.203E+00
DAV: 2 -0.112630225400E+03 -0.86282E-01 -0.15366E+00 288 0.428E+00 0.129E+00
DAV: 3 -0.112606226549E+03 0.23999E-01 -0.63175E-02 272 0.967E-01 0.701E-01
DAV: 4 -0.112602679328E+03 0.35472E-02 -0.32620E-02 240 0.730E-01 0.182E-01
DAV: 5 -0.112603313303E+03 -0.63397E-03 -0.68762E-03 272 0.333E-01 0.943E-02
DAV: 6 -0.112603518167E+03 -0.20486E-03 -0.61129E-04 256 0.969E-02 0.598E-02
DAV: 7 -0.112603833010E+03 -0.31484E-03 -0.26495E-04 240 0.660E-02 0.282E-02
DAV: 8 -0.112604126654E+03 -0.29364E-03 -0.66016E-05 240 0.383E-02 0.155E-02
DAV: 9 -0.112604434022E+03 -0.30737E-03 -0.62505E-05 240 0.341E-02 0.981E-03
DAV: 10 -0.112604821914E+03 -0.38789E-03 -0.46438E-05 200 0.305E-02 0.583E-03
DAV: 11 -0.112605072182E+03 -0.25027E-03 -0.34285E-05 224 0.202E-02 0.477E-03
DAV: 12 -0.112605189601E+03 -0.11742E-03 -0.58052E-06 240 0.924E-03 0.271E-03
DAV: 13 -0.112605298848E+03 -0.10925E-03 -0.80928E-06 200 0.694E-03 0.220E-03
DAV: 14 -0.112605357550E+03 -0.58702E-04 -0.25375E-06 224 0.560E-03 0.133E-03
DAV: 15 -0.112605404938E+03 -0.47388E-04 -0.22089E-06 192 0.437E-03 0.109E-03
DAV: 16 -0.112605428777E+03 -0.23839E-04 -0.93150E-07 224 0.338E-03 0.946E-04
DAV: 17 -0.112605444828E+03 -0.16050E-04 -0.58111E-07 192 0.230E-03 0.611E-04
DAV: 18 -0.112605452760E+03 -0.79327E-05 -0.21666E-07 240 0.153E-03
8 F= -.11260545E+03 E0= -.11260934E+03 d E =-.110711E+00 mag= 0.0000
trial-energy change: -0.110711 1 .order -0.078684 -0.808708 0.651339
step: 0.2808(harm= 0.2655) dis= 0.02649 next Energy= -112.738062 (dE=-0.243E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112727221949E+03 -0.12178E+00 -0.95173E+00 216 0.124E+01 0.888E-01
DAV: 2 -0.112741729548E+03 -0.14508E-01 -0.26266E-01 272 0.176E+00 0.565E-01
DAV: 3 -0.112737965168E+03 0.37644E-02 -0.10527E-02 304 0.379E-01 0.381E-01
DAV: 4 -0.112737124837E+03 0.84033E-03 -0.36637E-03 240 0.252E-01 0.140E-01
DAV: 5 -0.112737131531E+03 -0.66937E-05 -0.13052E-03 256 0.149E-01 0.333E-02
DAV: 6 -0.112737163121E+03 -0.31591E-04 -0.18554E-04 272 0.510E-02 0.238E-02
DAV: 7 -0.112737200102E+03 -0.36980E-04 -0.31888E-05 224 0.219E-02 0.114E-02
DAV: 8 -0.112737251444E+03 -0.51342E-04 -0.70350E-06 208 0.155E-02 0.544E-03
DAV: 9 -0.112737320043E+03 -0.68599E-04 -0.10056E-05 160 0.157E-02 0.392E-03
DAV: 10 -0.112737401148E+03 -0.81105E-04 -0.64483E-06 192 0.101E-02 0.224E-03
DAV: 11 -0.112737455976E+03 -0.54828E-04 -0.37836E-06 192 0.730E-03 0.157E-03
DAV: 12 -0.112737497348E+03 -0.41372E-04 -0.29762E-06 192 0.584E-03 0.109E-03
DAV: 13 -0.112737521656E+03 -0.24309E-04 -0.15969E-06 224 0.406E-03 0.938E-04
DAV: 14 -0.112737538842E+03 -0.17186E-04 -0.96330E-07 176 0.263E-03 0.517E-04
DAV: 15 -0.112737548281E+03 -0.94388E-05 -0.45963E-07 240 0.177E-03
9 F= -.11273755E+03 E0= -.11274142E+03 d E =-.242806E+00 mag= 0.0000
curvature: -0.22 expect dE=-0.154E+00 dE for cont linesearch -0.149E-07
trial: gam= 0.38837 g(F)= 0.687E+00 g(S)= 0.000E+00 ort = 0.437E-03 (trialstep = 0.440E+00)
search vector abs. value= 0.112E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112886761229E+03 -0.14922E+00 -0.22272E+01 216 0.191E+01 0.128E+00
DAV: 2 -0.112932950366E+03 -0.46189E-01 -0.62732E-01 264 0.283E+00 0.700E-01
DAV: 3 -0.112926722898E+03 0.62275E-02 -0.18648E-02 272 0.601E-01 0.420E-01
DAV: 4 -0.112926736395E+03 -0.13498E-04 -0.11918E-02 240 0.466E-01 0.139E-01
DAV: 5 -0.112927019532E+03 -0.28314E-03 -0.26219E-03 288 0.218E-01 0.617E-02
DAV: 6 -0.112927061881E+03 -0.42349E-04 -0.25804E-04 240 0.643E-02 0.338E-02
DAV: 7 -0.112927136855E+03 -0.74974E-04 -0.58071E-05 208 0.346E-02 0.165E-02
DAV: 8 -0.112927231199E+03 -0.94344E-04 -0.20908E-05 216 0.244E-02 0.773E-03
DAV: 9 -0.112927342618E+03 -0.11142E-03 -0.15907E-05 224 0.190E-02 0.489E-03
DAV: 10 -0.112927517450E+03 -0.17483E-03 -0.15223E-05 184 0.197E-02 0.371E-03
DAV: 11 -0.112927595137E+03 -0.77688E-04 -0.89401E-06 224 0.114E-02 0.296E-03
DAV: 12 -0.112927637212E+03 -0.42075E-04 -0.25555E-06 224 0.548E-03 0.188E-03
DAV: 13 -0.112927692640E+03 -0.55428E-04 -0.29102E-06 160 0.480E-03 0.107E-03
DAV: 14 -0.112927725476E+03 -0.32836E-04 -0.20718E-06 208 0.400E-03 0.119E-03
DAV: 15 -0.112927738120E+03 -0.12645E-04 -0.83870E-07 240 0.301E-03 0.664E-04
DAV: 16 -0.112927756634E+03 -0.18514E-04 -0.77958E-07 160 0.254E-03 0.551E-04
DAV: 17 -0.112927768529E+03 -0.11895E-04 -0.46888E-07 208 0.178E-03 0.398E-04
DAV: 18 -0.112927772860E+03 -0.43310E-05 -0.18606E-07 224 0.112E-03
10 F= -.11292777E+03 E0= -.11293170E+03 d E =-.190225E+00 mag= -0.0000
trial-energy change: -0.190225 1 .order -0.190786 -0.302218 -0.079354
step: 0.5995(harm= 0.5963) dis= 0.03963 next Energy= -112.942171 (dE=-0.205E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112936812319E+03 -0.90438E-02 -0.29467E+00 216 0.696E+00 0.457E-01
DAV: 2 -0.112942648082E+03 -0.58358E-02 -0.80417E-02 224 0.102E+00 0.247E-01
DAV: 3 -0.112941927691E+03 0.72039E-03 -0.23722E-03 272 0.212E-01 0.146E-01
DAV: 4 -0.112941993751E+03 -0.66061E-04 -0.15142E-03 240 0.167E-01 0.454E-02
DAV: 5 -0.112942019460E+03 -0.25709E-04 -0.34008E-04 288 0.782E-02 0.222E-02
DAV: 6 -0.112942023082E+03 -0.36216E-05 -0.31025E-05 240 0.222E-02
11 F= -.11294202E+03 E0= -.11294605E+03 d E =-.204475E+00 mag= -0.0000
curvature: -0.49 expect dE=-0.197E+00 dE for cont linesearch -0.126E-07
trial: gam= 0.61780 g(F)= 0.405E+00 g(S)= 0.000E+00 ort = 0.170E-03 (trialstep = 0.472E+00)
search vector abs. value= 0.833E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113065250067E+03 -0.12323E+00 -0.99358E+00 208 0.128E+01 0.895E-01
DAV: 2 -0.113082859634E+03 -0.17610E-01 -0.24252E-01 224 0.178E+00 0.510E-01
DAV: 3 -0.113080869920E+03 0.19897E-02 -0.89360E-03 272 0.433E-01 0.290E-01
DAV: 4 -0.113081177338E+03 -0.30742E-03 -0.54420E-03 232 0.304E-01 0.868E-02
DAV: 5 -0.113081242327E+03 -0.64989E-04 -0.10202E-03 288 0.147E-01 0.447E-02
DAV: 6 -0.113081280011E+03 -0.37684E-04 -0.20129E-04 240 0.516E-02 0.239E-02
DAV: 7 -0.113081313546E+03 -0.33536E-04 -0.24343E-05 224 0.239E-02 0.130E-02
DAV: 8 -0.113081364849E+03 -0.51303E-04 -0.12177E-05 176 0.138E-02 0.546E-03
DAV: 9 -0.113081400079E+03 -0.35230E-04 -0.65300E-06 208 0.119E-02 0.265E-03
DAV: 10 -0.113081442683E+03 -0.42604E-04 -0.31218E-06 176 0.706E-03 0.233E-03
DAV: 11 -0.113081478587E+03 -0.35905E-04 -0.27059E-06 208 0.510E-03 0.144E-03
DAV: 12 -0.113081500969E+03 -0.22381E-04 -0.11690E-06 224 0.338E-03 0.916E-04
DAV: 13 -0.113081525341E+03 -0.24372E-04 -0.14384E-06 176 0.303E-03 0.739E-04
DAV: 14 -0.113081533611E+03 -0.82700E-05 -0.50274E-07 224 0.205E-03
12 F= -.11308153E+03 E0= -.11308560E+03 d E =-.139511E+00 mag= -0.0000
trial-energy change: -0.139511 1 .order -0.139800 -0.191221 -0.088378
step: 0.8770(harm= 0.8770) dis= 0.06782 next Energy= -113.119797 (dE=-0.178E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113109088952E+03 -0.27564E-01 -0.73084E+00 208 0.110E+01 0.761E-01
DAV: 2 -0.113121773791E+03 -0.12685E-01 -0.17774E-01 216 0.152E+00 0.433E-01
DAV: 3 -0.113120353557E+03 0.14202E-02 -0.64232E-03 272 0.370E-01 0.247E-01
DAV: 4 -0.113120615975E+03 -0.26242E-03 -0.41420E-03 232 0.263E-01 0.755E-02
DAV: 5 -0.113120636510E+03 -0.20534E-04 -0.76259E-04 288 0.129E-01 0.382E-02
DAV: 6 -0.113120657549E+03 -0.21039E-04 -0.15479E-04 240 0.451E-02 0.202E-02
DAV: 7 -0.113120674574E+03 -0.17026E-04 -0.15999E-05 200 0.200E-02 0.112E-02
DAV: 8 -0.113120704621E+03 -0.30047E-04 -0.11501E-05 184 0.130E-02 0.509E-03
DAV: 9 -0.113120724482E+03 -0.19861E-04 -0.45270E-06 224 0.107E-02 0.209E-03
DAV: 10 -0.113120748665E+03 -0.24183E-04 -0.25572E-06 192 0.656E-03 0.218E-03
DAV: 11 -0.113120774778E+03 -0.26113E-04 -0.20444E-06 200 0.525E-03 0.141E-03
DAV: 12 -0.113120787197E+03 -0.12419E-04 -0.10429E-06 224 0.379E-03 0.102E-03
DAV: 13 -0.113120797176E+03 -0.99785E-05 -0.52284E-07 176 0.248E-03
13 F= -.11312080E+03 E0= -.11312487E+03 d E =-.178774E+00 mag= 0.0000
curvature: -0.90 expect dE=-0.429E+00 dE for cont linesearch -0.697E-04
trial: gam= 1.14198 g(F)= 0.477E+00 g(S)= 0.000E+00 ort = 0.802E-02 (trialstep = 0.291E+00)
search vector abs. value= 0.158E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113237290656E+03 -0.11650E+00 -0.57263E+00 208 0.924E+00 0.629E-01
DAV: 2 -0.113243139481E+03 -0.58488E-02 -0.10275E-01 216 0.121E+00 0.403E-01
DAV: 3 -0.113242028195E+03 0.11113E-02 -0.54206E-03 272 0.333E-01 0.211E-01
DAV: 4 -0.113242283564E+03 -0.25537E-03 -0.33148E-03 240 0.230E-01 0.679E-02
DAV: 5 -0.113242211196E+03 0.72368E-04 -0.64693E-04 288 0.121E-01 0.335E-02
DAV: 6 -0.113242201570E+03 0.96253E-05 -0.18730E-04 224 0.525E-02 0.211E-02
DAV: 7 -0.113242205750E+03 -0.41792E-05 -0.43004E-05 240 0.295E-02
14 F= -.11324221E+03 E0= -.11324619E+03 d E =-.121409E+00 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.121409 1 .order -0.121714 -0.141436 -0.101992
step: 1.1649(harm= 1.0442) dis= 0.13700 next Energy= -113.396029 (dE=-0.275E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113322303236E+03 -0.80102E-01 -0.51225E+01 208 0.276E+01 0.194E+00
DAV: 2 -0.113380924703E+03 -0.58621E-01 -0.96827E-01 240 0.372E+00 0.122E+00
DAV: 3 -0.113368810898E+03 0.12114E-01 -0.47104E-02 304 0.959E-01 0.681E-01
DAV: 4 -0.113369413545E+03 -0.60265E-03 -0.31597E-02 240 0.711E-01 0.217E-01
DAV: 5 -0.113368989059E+03 0.42449E-03 -0.59274E-03 288 0.369E-01 0.105E-01
DAV: 6 -0.113369017356E+03 -0.28297E-04 -0.19272E-03 224 0.175E-01 0.643E-02
DAV: 7 -0.113369089276E+03 -0.71920E-04 -0.44749E-04 256 0.965E-02 0.253E-02
DAV: 8 -0.113369276809E+03 -0.18753E-03 -0.82777E-05 208 0.448E-02 0.166E-02
DAV: 9 -0.113369472656E+03 -0.19585E-03 -0.45667E-05 240 0.390E-02 0.862E-03
DAV: 10 -0.113369835250E+03 -0.36259E-03 -0.51052E-05 208 0.410E-02 0.810E-03
DAV: 11 -0.113370092159E+03 -0.25691E-03 -0.32702E-05 224 0.255E-02 0.425E-03
DAV: 12 -0.113370264260E+03 -0.17210E-03 -0.11964E-05 192 0.152E-02 0.241E-03
DAV: 13 -0.113370355611E+03 -0.91351E-04 -0.70424E-06 200 0.954E-03 0.176E-03
DAV: 14 -0.113370441646E+03 -0.86035E-04 -0.49464E-06 192 0.771E-03 0.120E-03
DAV: 15 -0.113370489700E+03 -0.48054E-04 -0.30732E-06 192 0.494E-03 0.821E-04
DAV: 16 -0.113370510643E+03 -0.20943E-04 -0.10349E-06 240 0.281E-03 0.518E-04
DAV: 17 -0.113370532915E+03 -0.22271E-04 -0.78838E-07 192 0.200E-03 0.324E-04
DAV: 18 -0.113370542606E+03 -0.96914E-05 -0.35625E-07 192 0.135E-03
15 F= -.11337054E+03 E0= -.11337514E+03 d E =-.249745E+00 mag= -0.0000
curvature: -1.66 expect dE=-0.964E+00 dE for cont linesearch -0.322E-02
trial: gam= 1.38255 g(F)= 0.582E+00 g(S)= 0.000E+00 ort =-0.555E-01 (trialstep = 0.213E+00)
search vector abs. value= 0.345E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113454269456E+03 -0.83737E-01 -0.67722E+00 208 0.102E+01 0.653E-01
DAV: 2 -0.113462103721E+03 -0.78343E-02 -0.11644E-01 256 0.124E+00 0.423E-01
DAV: 3 -0.113461093887E+03 0.10098E-02 -0.57379E-03 272 0.300E-01 0.203E-01
DAV: 4 -0.113461292450E+03 -0.19856E-03 -0.17296E-03 240 0.190E-01 0.501E-02
DAV: 5 -0.113461344977E+03 -0.52526E-04 -0.39826E-04 256 0.752E-02 0.279E-02
DAV: 6 -0.113461344998E+03 -0.21344E-07 -0.87965E-05 224 0.440E-02
16 F= -.11346134E+03 E0= -.11346596E+03 d E =-.908024E-01 mag= -0.0000
trial-energy change: -0.090802 1 .order -0.091022 -0.107870 -0.074173
step: 0.7593(harm= 0.6834) dis= 0.13023 next Energy= -113.552488 (dE=-0.182E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113495269622E+03 -0.33925E-01 -0.43970E+01 208 0.260E+01 0.169E+00
DAV: 2 -0.113550455596E+03 -0.55186E-01 -0.78122E-01 240 0.320E+00 0.109E+00
DAV: 3 -0.113542486278E+03 0.79693E-02 -0.36997E-02 272 0.758E-01 0.568E-01
DAV: 4 -0.113542607829E+03 -0.12155E-03 -0.10837E-02 240 0.475E-01 0.147E-01
DAV: 5 -0.113543095444E+03 -0.48762E-03 -0.28374E-03 272 0.196E-01 0.753E-02
DAV: 6 -0.113543103243E+03 -0.77990E-05 -0.55950E-04 216 0.116E-01 0.361E-02
DAV: 7 -0.113543178055E+03 -0.74812E-04 -0.11667E-04 248 0.500E-02 0.177E-02
DAV: 8 -0.113543284659E+03 -0.10660E-03 -0.59854E-05 216 0.373E-02 0.816E-03
DAV: 9 -0.113543380136E+03 -0.95476E-04 -0.15375E-05 208 0.205E-02 0.512E-03
DAV: 10 -0.113543491016E+03 -0.11088E-03 -0.96771E-06 192 0.149E-02 0.339E-03
DAV: 11 -0.113543612126E+03 -0.12111E-03 -0.80334E-06 192 0.149E-02 0.221E-03
DAV: 12 -0.113543732794E+03 -0.12067E-03 -0.14625E-05 192 0.165E-02 0.142E-03
DAV: 13 -0.113543770471E+03 -0.37677E-04 -0.45088E-06 208 0.814E-03 0.162E-03
DAV: 14 -0.113543783635E+03 -0.13164E-04 -0.81322E-07 240 0.354E-03 0.116E-03
DAV: 15 -0.113543802955E+03 -0.19320E-04 -0.52924E-07 184 0.253E-03 0.670E-04
DAV: 16 -0.113543827860E+03 -0.24905E-04 -0.96296E-07 192 0.273E-03 0.587E-04
DAV: 17 -0.113543833030E+03 -0.51704E-05 -0.20493E-07 224 0.146E-03
17 F= -.11354383E+03 E0= -.11354845E+03 d E =-.173290E+00 mag= -0.0000
curvature: -2.27 expect dE=-0.984E+00 dE for cont linesearch -0.112E-02
trial: gam= 0.57679 g(F)= 0.433E+00 g(S)= 0.000E+00 ort =-0.412E-01 (trialstep = 0.323E+00)
search vector abs. value= 0.153E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113611271386E+03 -0.67444E-01 -0.99907E+00 208 0.128E+01 0.814E-01
DAV: 2 -0.113627624581E+03 -0.16353E-01 -0.23167E-01 232 0.171E+00 0.510E-01
DAV: 3 -0.113625640897E+03 0.19837E-02 -0.10229E-02 256 0.415E-01 0.278E-01
DAV: 4 -0.113625832862E+03 -0.19197E-03 -0.42140E-03 224 0.282E-01 0.813E-02
DAV: 5 -0.113625862148E+03 -0.29285E-04 -0.82859E-04 256 0.116E-01 0.406E-02
DAV: 6 -0.113625856496E+03 0.56513E-05 -0.19654E-04 208 0.523E-02 0.224E-02
DAV: 7 -0.113625858437E+03 -0.19407E-05 -0.34749E-05 256 0.285E-02
18 F= -.11362586E+03 E0= -.11363011E+03 d E =-.820254E-01 mag= -0.0000
trial-energy change: -0.082025 1 .order -0.082088 -0.131967 -0.032209
step: 0.4268(harm= 0.4268) dis= 0.03892 next Energy= -113.631121 (dE=-0.873E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113629507331E+03 -0.36508E-02 -0.10419E+00 208 0.412E+00 0.263E-01
DAV: 2 -0.113631172057E+03 -0.16647E-02 -0.24467E-02 248 0.553E-01 0.164E-01
DAV: 3 -0.113630968067E+03 0.20399E-03 -0.96837E-04 264 0.131E-01 0.907E-02
DAV: 4 -0.113631000557E+03 -0.32490E-04 -0.44628E-04 232 0.929E-02 0.276E-02
DAV: 5 -0.113631014296E+03 -0.13739E-04 -0.87198E-05 248 0.394E-02 0.134E-02
DAV: 6 -0.113631028354E+03 -0.14058E-04 -0.24560E-05 232 0.190E-02 0.792E-03
DAV: 7 -0.113631040646E+03 -0.12292E-04 -0.39659E-06 200 0.104E-02 0.347E-03
DAV: 8 -0.113631061788E+03 -0.21142E-04 -0.38568E-06 160 0.883E-03 0.240E-03
DAV: 9 -0.113631075300E+03 -0.13511E-04 -0.11335E-06 208 0.552E-03 0.137E-03
DAV: 10 -0.113631099489E+03 -0.24189E-04 -0.19127E-06 160 0.676E-03 0.143E-03
DAV: 11 -0.113631115734E+03 -0.16245E-04 -0.14763E-06 184 0.515E-03 0.120E-03
DAV: 12 -0.113631125492E+03 -0.97583E-05 -0.79360E-07 192 0.343E-03
19 F= -.11363113E+03 E0= -.11363527E+03 d E =-.872925E-01 mag= 0.0000
curvature: -0.80 expect dE=-0.239E+00 dE for cont linesearch -0.633E-06
trial: gam= 0.65614 g(F)= 0.299E+00 g(S)= 0.000E+00 ort =-0.110E-02 (trialstep = 0.343E+00)
search vector abs. value= 0.958E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113688325177E+03 -0.57209E-01 -0.95402E+00 208 0.126E+01 0.744E-01
DAV: 2 -0.113704206387E+03 -0.15881E-01 -0.21207E-01 248 0.164E+00 0.446E-01
DAV: 3 -0.113702755084E+03 0.14513E-02 -0.62907E-03 256 0.341E-01 0.268E-01
DAV: 4 -0.113703127207E+03 -0.37212E-03 -0.42152E-03 256 0.268E-01 0.725E-02
DAV: 5 -0.113703172029E+03 -0.44823E-04 -0.81107E-04 288 0.122E-01 0.364E-02
DAV: 6 -0.113703201072E+03 -0.29042E-04 -0.18870E-04 224 0.489E-02 0.194E-02
DAV: 7 -0.113703212529E+03 -0.11457E-04 -0.26403E-05 240 0.260E-02 0.100E-02
DAV: 8 -0.113703236985E+03 -0.24456E-04 -0.83218E-06 176 0.109E-02 0.478E-03
DAV: 9 -0.113703256603E+03 -0.19618E-04 -0.22290E-06 176 0.739E-03 0.216E-03
DAV: 10 -0.113703277894E+03 -0.21291E-04 -0.22799E-06 168 0.632E-03 0.159E-03
DAV: 11 -0.113703294841E+03 -0.16947E-04 -0.10335E-06 176 0.447E-03 0.103E-03
DAV: 12 -0.113703316931E+03 -0.22090E-04 -0.15611E-06 168 0.408E-03 0.801E-04
DAV: 13 -0.113703326573E+03 -0.96422E-05 -0.63275E-07 208 0.281E-03
20 F= -.11370333E+03 E0= -.11370763E+03 d E =-.722011E-01 mag= -0.0000
trial-energy change: -0.072201 1 .order -0.072407 -0.102485 -0.042328
step: 0.5941(harm= 0.5852) dis= 0.03433 next Energy= -113.718686 (dE=-0.876E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113710810268E+03 -0.74933E-02 -0.50717E+00 208 0.918E+00 0.540E-01
DAV: 2 -0.113719127899E+03 -0.83176E-02 -0.11199E-01 232 0.119E+00 0.321E-01
DAV: 3 -0.113718424865E+03 0.70303E-03 -0.32296E-03 240 0.244E-01 0.192E-01
DAV: 4 -0.113718663188E+03 -0.23832E-03 -0.22708E-03 232 0.197E-01 0.509E-02
DAV: 5 -0.113718683739E+03 -0.20551E-04 -0.44698E-04 272 0.902E-02 0.271E-02
DAV: 6 -0.113718701491E+03 -0.17752E-04 -0.11350E-04 224 0.381E-02 0.146E-02
DAV: 7 -0.113718707962E+03 -0.64719E-05 -0.12031E-05 176 0.190E-02
21 F= -.11371871E+03 E0= -.11372324E+03 d E =-.875825E-01 mag= -0.0000
curvature: -0.94 expect dE=-0.225E+00 dE for cont linesearch -0.757E-06
trial: gam= 0.85901 g(F)= 0.240E+00 g(S)= 0.000E+00 ort = 0.879E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.949E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113766258816E+03 -0.47557E-01 -0.13019E+01 208 0.147E+01 0.828E-01
DAV: 2 -0.113787073782E+03 -0.20815E-01 -0.27919E-01 208 0.188E+00 0.485E-01
DAV: 3 -0.113785774038E+03 0.12997E-02 -0.74279E-03 288 0.355E-01 0.308E-01
DAV: 4 -0.113785951746E+03 -0.17771E-03 -0.59769E-03 240 0.338E-01 0.709E-02
DAV: 5 -0.113785966486E+03 -0.14740E-04 -0.15029E-03 272 0.165E-01 0.529E-02
DAV: 6 -0.113785945799E+03 0.20687E-04 -0.33692E-04 224 0.780E-02 0.319E-02
DAV: 7 -0.113785938419E+03 0.73801E-05 -0.64245E-05 272 0.428E-02
22 F= -.11378594E+03 E0= -.11379262E+03 d E =-.672305E-01 mag= -0.0000
trial-energy change: -0.067230 1 .order -0.067290 -0.094848 -0.039733
step: 0.6774(harm= 0.6774) dis= 0.03097 next Energy= -113.800320 (dE=-0.816E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113789129262E+03 -0.31835E-02 -0.67824E+00 208 0.106E+01 0.611E-01
DAV: 2 -0.113799107051E+03 -0.99778E-02 -0.15269E-01 232 0.140E+00 0.362E-01
DAV: 3 -0.113798209914E+03 0.89714E-03 -0.44235E-03 304 0.275E-01 0.232E-01
DAV: 4 -0.113798272861E+03 -0.62947E-04 -0.32437E-03 224 0.233E-01 0.740E-02
DAV: 5 -0.113798286490E+03 -0.13629E-04 -0.10246E-03 288 0.126E-01 0.400E-02
DAV: 6 -0.113798341975E+03 -0.55485E-04 -0.17219E-04 224 0.518E-02 0.250E-02
DAV: 7 -0.113798410074E+03 -0.68100E-04 -0.28721E-05 224 0.221E-02 0.114E-02
DAV: 8 -0.113798509425E+03 -0.99351E-04 -0.12762E-05 168 0.165E-02 0.535E-03
DAV: 9 -0.113798581056E+03 -0.71631E-04 -0.68601E-06 208 0.122E-02 0.358E-03
DAV: 10 -0.113798703333E+03 -0.12228E-03 -0.10251E-05 160 0.150E-02 0.289E-03
DAV: 11 -0.113798782688E+03 -0.79355E-04 -0.75409E-06 208 0.896E-03 0.214E-03
DAV: 12 -0.113798822140E+03 -0.39452E-04 -0.30465E-06 208 0.602E-03 0.127E-03
DAV: 13 -0.113798853516E+03 -0.31376E-04 -0.16640E-06 160 0.361E-03 0.785E-04
DAV: 14 -0.113798877429E+03 -0.23913E-04 -0.11866E-06 192 0.271E-03 0.498E-04
DAV: 15 -0.113798892471E+03 -0.15043E-04 -0.62486E-07 192 0.214E-03 0.401E-04
DAV: 16 -0.113798903552E+03 -0.11081E-04 -0.46075E-07 160 0.172E-03 0.200E-04
DAV: 17 -0.113798908128E+03 -0.45760E-05 -0.17090E-07 224 0.103E-03
23 F= -.11379891E+03 E0= -.11380744E+03 d E =-.802002E-01 mag= -0.0000
curvature: -1.33 expect dE=-0.246E+00 dE for cont linesearch -0.358E-04
trial: gam= 0.77901 g(F)= 0.184E+00 g(S)= 0.000E+00 ort =-0.505E-02 (trialstep = 0.450E+00)
search vector abs. value= 0.752E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113831076772E+03 -0.32173E-01 -0.10837E+01 232 0.134E+01 0.762E-01
DAV: 2 -0.113851212944E+03 -0.20136E-01 -0.26218E-01 248 0.180E+00 0.466E-01
DAV: 3 -0.113850461657E+03 0.75129E-03 -0.73228E-03 232 0.333E-01 0.282E-01
DAV: 4 -0.113851023813E+03 -0.56216E-03 -0.49820E-03 256 0.280E-01 0.124E-01
DAV: 5 -0.113850993933E+03 0.29880E-04 -0.20256E-03 288 0.156E-01 0.462E-02
DAV: 6 -0.113851036623E+03 -0.42691E-04 -0.30635E-04 224 0.668E-02 0.297E-02
DAV: 7 -0.113851040854E+03 -0.42311E-05 -0.61666E-05 272 0.295E-02
24 F= -.11385104E+03 E0= -.11385949E+03 d E =-.521327E-01 mag= -0.0000
trial-energy change: -0.052133 1 .order -0.052265 -0.081226 -0.023305
step: 0.6316(harm= 0.6316) dis= 0.02848 next Energy= -113.855861 (dE=-0.570E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113852349079E+03 -0.13125E-02 -0.17537E+00 216 0.540E+00 0.311E-01
DAV: 2 -0.113855528737E+03 -0.31797E-02 -0.43101E-02 248 0.728E-01 0.188E-01
DAV: 3 -0.113855472319E+03 0.56418E-04 -0.12319E-03 248 0.137E-01 0.115E-01
DAV: 4 -0.113855599575E+03 -0.12726E-03 -0.84402E-04 240 0.115E-01 0.515E-02
DAV: 5 -0.113855607748E+03 -0.81731E-05 -0.31030E-04 264 0.638E-02 0.186E-02
DAV: 6 -0.113855631469E+03 -0.23721E-04 -0.54724E-05 232 0.289E-02 0.122E-02
DAV: 7 -0.113855644928E+03 -0.13459E-04 -0.86479E-06 208 0.121E-02 0.636E-03
DAV: 8 -0.113855666542E+03 -0.21614E-04 -0.41422E-06 160 0.874E-03 0.298E-03
DAV: 9 -0.113855690836E+03 -0.24293E-04 -0.26704E-06 184 0.634E-03 0.155E-03
DAV: 10 -0.113855714784E+03 -0.23948E-04 -0.14163E-06 160 0.412E-03 0.118E-03
DAV: 11 -0.113855743951E+03 -0.29167E-04 -0.19494E-06 168 0.391E-03 0.728E-04
DAV: 12 -0.113855758723E+03 -0.14772E-04 -0.98724E-07 192 0.268E-03 0.368E-04
DAV: 13 -0.113855766463E+03 -0.77394E-05 -0.48275E-07 176 0.167E-03
25 F= -.11385577E+03 E0= -.11386419E+03 d E =-.568583E-01 mag= 0.0000
curvature: -1.32 expect dE=-0.145E+00 dE for cont linesearch -0.113E-05
trial: gam= 0.60280 g(F)= 0.110E+00 g(S)= 0.000E+00 ort =-0.802E-03 (trialstep = 0.487E+00)
search vector abs. value= 0.383E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113883504776E+03 -0.27746E-01 -0.56813E+00 216 0.962E+00 0.594E-01
DAV: 2 -0.113892458781E+03 -0.89540E-02 -0.13423E-01 240 0.130E+00 0.345E-01
DAV: 3 -0.113892423871E+03 0.34910E-04 -0.54633E-03 272 0.284E-01 0.197E-01
DAV: 4 -0.113892729985E+03 -0.30611E-03 -0.19259E-03 264 0.192E-01 0.810E-02
DAV: 5 -0.113892754941E+03 -0.24955E-04 -0.56241E-04 272 0.953E-02 0.273E-02
DAV: 6 -0.113892772430E+03 -0.17490E-04 -0.14428E-04 240 0.451E-02 0.196E-02
DAV: 7 -0.113892774883E+03 -0.24529E-05 -0.15908E-05 224 0.195E-02
26 F= -.11389277E+03 E0= -.11390131E+03 d E =-.370084E-01 mag= 0.0000
trial-energy change: -0.037008 1 .order -0.036861 -0.053462 -0.020260
step: 0.7715(harm= 0.7835) dis= 0.03199 next Energy= -113.898736 (dE=-0.430E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113895640001E+03 -0.28676E-02 -0.19516E+00 208 0.564E+00 0.348E-01
DAV: 2 -0.113898761183E+03 -0.31212E-02 -0.46547E-02 232 0.762E-01 0.205E-01
DAV: 3 -0.113898728696E+03 0.32487E-04 -0.18978E-03 240 0.168E-01 0.118E-01
DAV: 4 -0.113898833941E+03 -0.10525E-03 -0.55854E-04 248 0.105E-01 0.394E-02
DAV: 5 -0.113898867339E+03 -0.33397E-04 -0.14283E-04 256 0.473E-02 0.152E-02
DAV: 6 -0.113898879479E+03 -0.12140E-04 -0.34923E-05 224 0.230E-02 0.104E-02
DAV: 7 -0.113898888684E+03 -0.92050E-05 -0.42127E-06 192 0.108E-02
27 F= -.11389889E+03 E0= -.11390748E+03 d E =-.431222E-01 mag= 0.0000
curvature: -1.36 expect dE=-0.233E+00 dE for cont linesearch -0.119E-05
trial: gam= 1.56483 g(F)= 0.171E+00 g(S)= 0.000E+00 ort = 0.579E-03 (trialstep = 0.187E+00)
search vector abs. value= 0.111E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113922018143E+03 -0.23139E-01 -0.22939E+00 208 0.608E+00 0.385E-01
DAV: 2 -0.113925741025E+03 -0.37229E-02 -0.51264E-02 232 0.798E-01 0.230E-01
DAV: 3 -0.113925556599E+03 0.18443E-03 -0.18307E-03 288 0.181E-01 0.132E-01
DAV: 4 -0.113925712662E+03 -0.15606E-03 -0.74276E-04 240 0.113E-01 0.350E-02
DAV: 5 -0.113925741430E+03 -0.28768E-04 -0.18133E-04 272 0.553E-02 0.152E-02
DAV: 6 -0.113925750365E+03 -0.89349E-05 -0.15805E-05 192 0.156E-02
28 F= -.11392575E+03 E0= -.11393430E+03 d E =-.268617E-01 mag= 0.0000
trial-energy change: -0.026862 1 .order -0.026868 -0.032197 -0.021539
step: 0.5663(harm= 0.5663) dis= 0.04469 next Energy= -113.947522 (dE=-0.486E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113932071079E+03 -0.63296E-02 -0.93526E+00 216 0.123E+01 0.787E-01
DAV: 2 -0.113947716463E+03 -0.15645E-01 -0.21377E-01 248 0.164E+00 0.472E-01
DAV: 3 -0.113946642448E+03 0.10740E-02 -0.60224E-03 256 0.322E-01 0.278E-01
DAV: 4 -0.113946898222E+03 -0.25577E-03 -0.40478E-03 240 0.273E-01 0.782E-02
DAV: 5 -0.113946754298E+03 0.14392E-03 -0.11806E-03 320 0.165E-01 0.549E-02
DAV: 6 -0.113946652842E+03 0.10146E-03 -0.52868E-04 224 0.104E-01 0.408E-02
DAV: 7 -0.113946588421E+03 0.64421E-04 -0.99442E-05 288 0.492E-02 0.323E-02
DAV: 8 -0.113946436587E+03 0.15183E-03 -0.20554E-04 240 0.104E-01 0.245E-02
DAV: 9 -0.113946397262E+03 0.39325E-04 -0.43414E-04 288 0.104E-01 0.118E-02
DAV: 10 -0.113946441276E+03 -0.44014E-04 -0.10518E-04 288 0.379E-02 0.112E-02
DAV: 11 -0.113946459471E+03 -0.18195E-04 -0.68161E-06 160 0.141E-02 0.527E-03
DAV: 12 -0.113946500874E+03 -0.41403E-04 -0.18935E-05 184 0.309E-02 0.352E-03
DAV: 13 -0.113946550059E+03 -0.49186E-04 -0.94844E-06 208 0.105E-02 0.207E-03
DAV: 14 -0.113946588232E+03 -0.38172E-04 -0.42409E-06 160 0.109E-02 0.141E-03
DAV: 15 -0.113946616103E+03 -0.27871E-04 -0.32334E-06 208 0.538E-03 0.113E-03
DAV: 16 -0.113946631373E+03 -0.15270E-04 -0.10369E-06 176 0.308E-03 0.692E-04
DAV: 17 -0.113946647667E+03 -0.16294E-04 -0.91456E-07 176 0.239E-03 0.461E-04
DAV: 18 -0.113946653687E+03 -0.60207E-05 -0.30579E-07 240 0.135E-03
29 F= -.11394665E+03 E0= -.11395160E+03 d E =-.477650E-01 mag= 0.0000
curvature: -1.83 expect dE=-0.283E+00 dE for cont linesearch -0.158E-04
trial: gam= 0.86318 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.310E-02 (trialstep = 0.263E+00)
search vector abs. value= 0.976E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113973456359E+03 -0.26809E-01 -0.40275E+00 208 0.807E+00 0.495E-01
DAV: 2 -0.113979735464E+03 -0.62791E-02 -0.84269E-02 256 0.103E+00 0.286E-01
DAV: 3 -0.113979427185E+03 0.30828E-03 -0.20167E-03 288 0.186E-01 0.171E-01
DAV: 4 -0.113979649026E+03 -0.22184E-03 -0.16280E-03 240 0.174E-01 0.333E-02
DAV: 5 -0.113979661210E+03 -0.12184E-04 -0.37514E-04 272 0.781E-02 0.283E-02
DAV: 6 -0.113979653890E+03 0.73199E-05 -0.50764E-05 224 0.285E-02
30 F= -.11397965E+03 E0= -.11398529E+03 d E =-.330002E-01 mag= 0.0000
trial-energy change: -0.033000 1 .order -0.033110 -0.039969 -0.026251
step: 0.8607(harm= 0.7669) dis= 0.06790 next Energy= -114.008166 (dE=-0.615E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113970149688E+03 0.95115E-02 -0.20717E+01 224 0.183E+01 0.114E+00
DAV: 2 -0.114003856664E+03 -0.33707E-01 -0.44479E-01 256 0.235E+00 0.650E-01
DAV: 3 -0.114002061455E+03 0.17952E-02 -0.10443E-02 288 0.426E-01 0.394E-01
DAV: 4 -0.114002735874E+03 -0.67442E-03 -0.92790E-03 240 0.411E-01 0.812E-02
DAV: 5 -0.114002802368E+03 -0.66494E-04 -0.19278E-03 288 0.181E-01 0.663E-02
DAV: 6 -0.114002798791E+03 0.35777E-05 -0.39044E-04 224 0.764E-02 0.346E-02
DAV: 7 -0.114002815583E+03 -0.16792E-04 -0.58149E-05 256 0.378E-02 0.204E-02
DAV: 8 -0.114002869551E+03 -0.53968E-04 -0.49479E-05 224 0.337E-02 0.888E-03
DAV: 9 -0.114002916750E+03 -0.47199E-04 -0.19350E-05 224 0.215E-02 0.659E-03
DAV: 10 -0.114002978475E+03 -0.61725E-04 -0.75415E-06 176 0.153E-02 0.425E-03
DAV: 11 -0.114003037878E+03 -0.59403E-04 -0.89894E-06 208 0.139E-02 0.261E-03
DAV: 12 -0.114003099900E+03 -0.62022E-04 -0.74535E-06 176 0.113E-02 0.133E-03
DAV: 13 -0.114003128567E+03 -0.28667E-04 -0.21785E-06 208 0.557E-03 0.114E-03
DAV: 14 -0.114003145850E+03 -0.17283E-04 -0.83219E-07 192 0.275E-03 0.785E-04
DAV: 15 -0.114003171455E+03 -0.25605E-04 -0.13265E-06 176 0.281E-03 0.484E-04
DAV: 16 -0.114003178995E+03 -0.75399E-05 -0.43128E-07 224 0.188E-03
31 F= -.11400318E+03 E0= -.11401052E+03 d E =-.565253E-01 mag= 0.0000
curvature: -2.38 expect dE=-0.379E+00 dE for cont linesearch -0.965E-03
trial: gam= 1.07141 g(F)= 0.159E+00 g(S)= 0.000E+00 ort =-0.199E-01 (trialstep = 0.302E+00)
search vector abs. value= 0.124E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114020484065E+03 -0.17313E-01 -0.80664E+00 216 0.114E+01 0.636E-01
DAV: 2 -0.114035004287E+03 -0.14520E-01 -0.18434E-01 240 0.149E+00 0.381E-01
DAV: 3 -0.114034719519E+03 0.28477E-03 -0.46638E-03 272 0.274E-01 0.226E-01
DAV: 4 -0.114035054482E+03 -0.33496E-03 -0.28012E-03 240 0.238E-01 0.504E-02
DAV: 5 -0.114035090348E+03 -0.35866E-04 -0.67765E-04 288 0.102E-01 0.389E-02
DAV: 6 -0.114035085872E+03 0.44763E-05 -0.17227E-04 224 0.501E-02 0.225E-02
DAV: 7 -0.114035090941E+03 -0.50688E-05 -0.21770E-05 224 0.209E-02
32 F= -.11403509E+03 E0= -.11404216E+03 d E =-.319119E-01 mag= 0.0000
trial-energy change: -0.031912 1 .order -0.031988 -0.041618 -0.022358
step: 0.6721(harm= 0.6526) dis= 0.06005 next Energy= -114.048650 (dE=-0.455E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114025769086E+03 0.93168E-02 -0.12113E+01 208 0.140E+01 0.779E-01
DAV: 2 -0.114047795896E+03 -0.22027E-01 -0.27821E-01 224 0.183E+00 0.466E-01
DAV: 3 -0.114047293458E+03 0.50244E-03 -0.70835E-03 272 0.334E-01 0.278E-01
DAV: 4 -0.114047716655E+03 -0.42320E-03 -0.43961E-03 224 0.295E-01 0.647E-02
DAV: 5 -0.114047773709E+03 -0.57053E-04 -0.10583E-03 288 0.129E-01 0.489E-02
DAV: 6 -0.114047776975E+03 -0.32663E-05 -0.27954E-04 224 0.643E-02 0.283E-02
DAV: 7 -0.114047796461E+03 -0.19486E-04 -0.37716E-05 232 0.266E-02 0.125E-02
DAV: 8 -0.114047837843E+03 -0.41382E-04 -0.13266E-05 184 0.166E-02 0.311E-03
DAV: 9 -0.114047864413E+03 -0.26570E-04 -0.42686E-06 208 0.837E-03 0.263E-03
DAV: 10 -0.114047905512E+03 -0.41100E-04 -0.28405E-06 184 0.710E-03 0.160E-03
DAV: 11 -0.114047940474E+03 -0.34962E-04 -0.35141E-06 208 0.710E-03 0.103E-03
DAV: 12 -0.114047964760E+03 -0.24285E-04 -0.19608E-06 208 0.524E-03 0.761E-04
DAV: 13 -0.114047975959E+03 -0.11200E-04 -0.98808E-07 208 0.360E-03 0.685E-04
DAV: 14 -0.114047984529E+03 -0.85699E-05 -0.59538E-07 208 0.228E-03
33 F= -.11404798E+03 E0= -.11405457E+03 d E =-.448055E-01 mag= 0.0000
curvature: -2.92 expect dE=-0.367E+00 dE for cont linesearch -0.439E-04
trial: gam= 0.57482 g(F)= 0.126E+00 g(S)= 0.000E+00 ort =-0.431E-02 (trialstep = 0.376E+00)
search vector abs. value= 0.530E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114073066483E+03 -0.25091E-01 -0.84273E+00 208 0.115E+01 0.598E-01
DAV: 2 -0.114087971764E+03 -0.14905E-01 -0.18866E-01 224 0.147E+00 0.352E-01
DAV: 3 -0.114087493879E+03 0.47789E-03 -0.40360E-03 288 0.258E-01 0.215E-01
DAV: 4 -0.114087774864E+03 -0.28099E-03 -0.29129E-03 240 0.241E-01 0.465E-02
DAV: 5 -0.114087807456E+03 -0.32592E-04 -0.71961E-04 272 0.109E-01 0.363E-02
DAV: 6 -0.114087808376E+03 -0.92039E-06 -0.11889E-04 224 0.398E-02 0.202E-02
DAV: 7 -0.114087815367E+03 -0.69909E-05 -0.13509E-05 224 0.165E-02
34 F= -.11408782E+03 E0= -.11409382E+03 d E =-.398308E-01 mag= 0.0000
trial-energy change: -0.039831 1 .order -0.040025 -0.046394 -0.033656
step: 1.3695(harm= 1.3695) dis= 0.07627 next Energy= -114.132474 (dE=-0.845E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114020119691E+03 0.67689E-01 -0.58848E+01 208 0.305E+01 0.155E+00
DAV: 2 -0.114136481415E+03 -0.11636E+00 -0.13886E+00 240 0.403E+00 0.957E-01
DAV: 3 -0.114130961983E+03 0.55194E-02 -0.26127E-02 288 0.679E-01 0.589E-01
DAV: 4 -0.114130457527E+03 0.50446E-03 -0.19325E-02 224 0.628E-01 0.132E-01
DAV: 5 -0.114130812403E+03 -0.35488E-03 -0.48913E-03 288 0.298E-01 0.922E-02
DAV: 6 -0.114130853283E+03 -0.40880E-04 -0.87707E-04 208 0.114E-01 0.555E-02
DAV: 7 -0.114130888033E+03 -0.34750E-04 -0.11705E-04 240 0.474E-02 0.282E-02
DAV: 8 -0.114131009724E+03 -0.12169E-03 -0.66964E-05 208 0.344E-02 0.124E-02
DAV: 9 -0.114131101361E+03 -0.91637E-04 -0.23710E-05 232 0.258E-02 0.696E-03
DAV: 10 -0.114131256283E+03 -0.15492E-03 -0.16279E-05 160 0.219E-02 0.541E-03
DAV: 11 -0.114131395319E+03 -0.13904E-03 -0.17826E-05 232 0.180E-02 0.398E-03
DAV: 12 -0.114131467670E+03 -0.72351E-04 -0.65662E-06 192 0.102E-02 0.221E-03
DAV: 13 -0.114131513440E+03 -0.45771E-04 -0.22681E-06 192 0.522E-03 0.176E-03
DAV: 14 -0.114131559603E+03 -0.46163E-04 -0.24495E-06 176 0.543E-03 0.954E-04
DAV: 15 -0.114131582716E+03 -0.23112E-04 -0.15155E-06 224 0.459E-03 0.713E-04
DAV: 16 -0.114131602276E+03 -0.19561E-04 -0.81893E-07 160 0.274E-03 0.607E-04
DAV: 17 -0.114131619278E+03 -0.17001E-04 -0.70186E-07 176 0.212E-03 0.262E-04
DAV: 18 -0.114131625309E+03 -0.60311E-05 -0.24449E-07 208 0.128E-03
35 F= -.11413163E+03 E0= -.11413566E+03 d E =-.836408E-01 mag= 0.0000
curvature: -2.94 expect dE=-0.627E+00 dE for cont linesearch -0.479E-05
trial: gam= 1.81735 g(F)= 0.213E+00 g(S)= 0.000E+00 ort = 0.930E-03 (trialstep = 0.155E+00)
search vector abs. value= 0.197E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114151509223E+03 -0.19890E-01 -0.56675E+00 208 0.947E+00 0.476E-01
DAV: 2 -0.114161839698E+03 -0.10330E-01 -0.12892E-01 232 0.120E+00 0.278E-01
DAV: 3 -0.114161700132E+03 0.13957E-03 -0.28175E-03 288 0.209E-01 0.175E-01
DAV: 4 -0.114162067676E+03 -0.36754E-03 -0.19255E-03 208 0.195E-01 0.374E-02
DAV: 5 -0.114162089060E+03 -0.21384E-04 -0.43635E-04 288 0.889E-02 0.282E-02
DAV: 6 -0.114162099507E+03 -0.10447E-04 -0.97342E-05 240 0.394E-02 0.155E-02
DAV: 7 -0.114162102134E+03 -0.26272E-05 -0.10416E-05 256 0.170E-02
36 F= -.11416210E+03 E0= -.11416608E+03 d E =-.304768E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.030477 1 .order -0.030525 -0.033302 -0.027749
step: 0.6193(harm= 0.9284) dis= 0.06365 next Energy= -114.231477 (dE=-0.999E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114116708879E+03 0.45391E-01 -0.50998E+01 208 0.284E+01 0.144E+00
DAV: 2 -0.114221742338E+03 -0.10503E+00 -0.12385E+00 248 0.371E+00 0.852E-01
DAV: 3 -0.114217838704E+03 0.39036E-02 -0.22000E-02 288 0.616E-01 0.538E-01
DAV: 4 -0.114218657034E+03 -0.81833E-03 -0.18087E-02 208 0.595E-01 0.126E-01
DAV: 5 -0.114218908694E+03 -0.25166E-03 -0.38205E-03 288 0.268E-01 0.901E-02
DAV: 6 -0.114219029346E+03 -0.12065E-03 -0.10737E-03 240 0.131E-01 0.486E-02
DAV: 7 -0.114219056515E+03 -0.27169E-04 -0.12246E-04 272 0.545E-02 0.288E-02
DAV: 8 -0.114219183270E+03 -0.12676E-03 -0.86087E-05 224 0.349E-02 0.140E-02
DAV: 9 -0.114219239413E+03 -0.56143E-04 -0.11194E-05 224 0.186E-02 0.722E-03
DAV: 10 -0.114219321285E+03 -0.81872E-04 -0.20657E-05 192 0.187E-02 0.525E-03
DAV: 11 -0.114219400567E+03 -0.79282E-04 -0.40309E-06 200 0.766E-03 0.348E-03
DAV: 12 -0.114219468469E+03 -0.67902E-04 -0.52666E-06 160 0.618E-03 0.215E-03
DAV: 13 -0.114219510203E+03 -0.41734E-04 -0.25347E-06 224 0.473E-03 0.891E-04
DAV: 14 -0.114219529596E+03 -0.19393E-04 -0.85076E-07 176 0.314E-03 0.714E-04
DAV: 15 -0.114219543202E+03 -0.13606E-04 -0.55454E-07 224 0.246E-03 0.722E-04
DAV: 16 -0.114219553575E+03 -0.10373E-04 -0.34471E-07 176 0.178E-03 0.614E-04
DAV: 17 -0.114219559465E+03 -0.58901E-05 -0.16807E-07 208 0.132E-03
37 F= -.11421956E+03 E0= -.11422346E+03 d E =-.879342E-01 mag= -0.0000
curvature: -3.56 expect dE=-0.738E+00 dE for cont linesearch -0.799E-02
ZBRENT: increasing intervall
opt : 1.5482 next Energy= -114.176394 (dE=-0.448E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113654163156E+03 0.56539E+00 -0.20243E+02 208 0.567E+01 0.303E+00
DAV: 2 -0.114194913259E+03 -0.54075E+00 -0.62199E+00 232 0.818E+00 0.186E+00
DAV: 3 -0.114168827784E+03 0.26085E-01 -0.11972E-01 320 0.143E+00 0.119E+00
DAV: 4 -0.114165693170E+03 0.31346E-02 -0.96651E-02 224 0.133E+00 0.347E-01
DAV: 5 -0.114166329525E+03 -0.63635E-03 -0.18997E-02 288 0.596E-01 0.191E-01
DAV: 6 -0.114166904287E+03 -0.57476E-03 -0.48870E-03 240 0.264E-01 0.101E-01
DAV: 7 -0.114166998259E+03 -0.93971E-04 -0.48630E-04 272 0.105E-01 0.532E-02
DAV: 8 -0.114167317499E+03 -0.31924E-03 -0.35168E-04 224 0.695E-02 0.337E-02
DAV: 9 -0.114167452446E+03 -0.13495E-03 -0.87126E-05 288 0.478E-02 0.127E-02
DAV: 10 -0.114167608173E+03 -0.15573E-03 -0.39467E-05 224 0.244E-02 0.704E-03
DAV: 11 -0.114167883538E+03 -0.27536E-03 -0.24928E-05 248 0.180E-02 0.590E-03
DAV: 12 -0.114168051557E+03 -0.16802E-03 -0.17298E-05 224 0.125E-02 0.464E-03
DAV: 13 -0.114168136995E+03 -0.85437E-04 -0.40624E-06 224 0.695E-03 0.182E-03
DAV: 14 -0.114168214380E+03 -0.77385E-04 -0.45540E-06 176 0.573E-03 0.177E-03
DAV: 15 -0.114168250486E+03 -0.36107E-04 -0.15841E-06 224 0.397E-03 0.145E-03
DAV: 16 -0.114168271489E+03 -0.21002E-04 -0.96100E-07 176 0.356E-03 0.599E-04
DAV: 17 -0.114168284764E+03 -0.13275E-04 -0.52203E-07 208 0.233E-03 0.438E-04
DAV: 18 -0.114168296823E+03 -0.12060E-04 -0.29873E-07 176 0.138E-03 0.390E-04
DAV: 19 -0.114168301435E+03 -0.46115E-05 -0.11411E-07 224 0.882E-04
38 F= -.11416830E+03 E0= -.11417219E+03 d E =-.366761E-01 mag= 0.0000
curvature: 19.26 expect dE= 0.278E+02 dE for cont linesearch 0.341E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8631 next Energy= -114.227654 (dE=-0.960E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113974497370E+03 0.19380E+00 -0.11036E+02 208 0.418E+01 0.221E+00
DAV: 2 -0.114246249117E+03 -0.27175E+00 -0.32179E+00 248 0.599E+00 0.143E+00
DAV: 3 -0.114227811234E+03 0.18438E-01 -0.68285E-02 272 0.114E+00 0.904E-01
DAV: 4 -0.114227595415E+03 0.21582E-03 -0.73306E-02 224 0.114E+00 0.302E-01
DAV: 5 -0.114227251828E+03 0.34359E-03 -0.14429E-02 272 0.530E-01 0.130E-01
DAV: 6 -0.114227689840E+03 -0.43801E-03 -0.27628E-03 240 0.195E-01 0.733E-02
DAV: 7 -0.114227715884E+03 -0.26044E-04 -0.21824E-04 256 0.690E-02 0.434E-02
DAV: 8 -0.114227898010E+03 -0.18213E-03 -0.20759E-04 240 0.528E-02 0.298E-02
DAV: 9 -0.114227967106E+03 -0.69097E-04 -0.71940E-05 272 0.421E-02 0.996E-03
DAV: 10 -0.114228045611E+03 -0.78504E-04 -0.26295E-05 224 0.194E-02 0.526E-03
DAV: 11 -0.114228174621E+03 -0.12901E-03 -0.61727E-06 176 0.895E-03 0.379E-03
DAV: 12 -0.114228307744E+03 -0.13312E-03 -0.12924E-05 184 0.976E-03 0.248E-03
DAV: 13 -0.114228366265E+03 -0.58521E-04 -0.36533E-06 224 0.585E-03 0.140E-03
DAV: 14 -0.114228408245E+03 -0.41980E-04 -0.18241E-06 176 0.341E-03 0.920E-04
DAV: 15 -0.114228433700E+03 -0.25455E-04 -0.12240E-06 192 0.312E-03 0.518E-04
DAV: 16 -0.114228444396E+03 -0.10696E-04 -0.55162E-07 224 0.245E-03 0.590E-04
DAV: 17 -0.114228453809E+03 -0.94125E-05 -0.31063E-07 176 0.151E-03
39 F= -.11422845E+03 E0= -.11423234E+03 d E =-.968285E-01 mag= -0.0000
curvature: -0.46 expect dE=-0.175E+00 dE for cont linesearch -0.841E-05
trial: gam= 1.86656 g(F)= 0.383E+00 g(S)= 0.000E+00 ort = 0.601E-02 (trialstep = 0.803E-01)
search vector abs. value= 0.725E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114246648175E+03 -0.18204E-01 -0.59423E+00 208 0.972E+00 0.468E-01
DAV: 2 -0.114257379676E+03 -0.10732E-01 -0.13484E-01 248 0.123E+00 0.277E-01
DAV: 3 -0.114257334996E+03 0.44680E-04 -0.23835E-03 304 0.197E-01 0.174E-01
DAV: 4 -0.114257657992E+03 -0.32300E-03 -0.17963E-03 224 0.188E-01 0.370E-02
DAV: 5 -0.114257702583E+03 -0.44590E-04 -0.41738E-04 288 0.833E-02 0.299E-02
DAV: 6 -0.114257709493E+03 -0.69109E-05 -0.11149E-04 216 0.432E-02 0.169E-02
DAV: 7 -0.114257711306E+03 -0.18124E-05 -0.14065E-05 240 0.191E-02
40 F= -.11425771E+03 E0= -.11426161E+03 d E =-.292575E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.029257 1 .order -0.029292 -0.031687 -0.026897
step: 0.3214(harm= 0.5315) dis= 0.06613 next Energy= -114.333268 (dE=-0.105E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114206868606E+03 0.50841E-01 -0.53368E+01 208 0.291E+01 0.143E+00
DAV: 2 -0.114315624769E+03 -0.10876E+00 -0.13227E+00 224 0.381E+00 0.852E-01
DAV: 3 -0.114313131500E+03 0.24933E-02 -0.24165E-02 288 0.634E-01 0.540E-01
DAV: 4 -0.114314072548E+03 -0.94105E-03 -0.16045E-02 216 0.562E-01 0.128E-01
DAV: 5 -0.114314501341E+03 -0.42879E-03 -0.37716E-03 272 0.251E-01 0.901E-02
DAV: 6 -0.114314574478E+03 -0.73137E-04 -0.96130E-04 224 0.123E-01 0.506E-02
DAV: 7 -0.114314601720E+03 -0.27242E-04 -0.12978E-04 272 0.565E-02 0.285E-02
DAV: 8 -0.114314702013E+03 -0.10029E-03 -0.77828E-05 224 0.337E-02 0.129E-02
DAV: 9 -0.114314744135E+03 -0.42122E-04 -0.12372E-05 224 0.178E-02 0.618E-03
DAV: 10 -0.114314799248E+03 -0.55112E-04 -0.14249E-05 192 0.143E-02 0.442E-03
DAV: 11 -0.114314867834E+03 -0.68586E-04 -0.42765E-06 200 0.688E-03 0.318E-03
DAV: 12 -0.114314914977E+03 -0.47143E-04 -0.41724E-06 192 0.543E-03 0.199E-03
DAV: 13 -0.114314946230E+03 -0.31253E-04 -0.19804E-06 176 0.450E-03 0.655E-04
DAV: 14 -0.114314965369E+03 -0.19139E-04 -0.12426E-06 192 0.383E-03 0.924E-04
DAV: 15 -0.114314973313E+03 -0.79438E-05 -0.48186E-07 208 0.236E-03
41 F= -.11431497E+03 E0= -.11431899E+03 d E =-.865195E-01 mag= -0.0000
curvature: -3.83 expect dE=-0.915E+00 dE for cont linesearch -0.944E-02
ZBRENT: increasing intervall
opt : 0.8034 next Energy= -114.282538 (dE=-0.541E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113712505700E+03 0.60246E+00 -0.21106E+02 208 0.575E+01 0.310E+00
DAV: 2 -0.114294170467E+03 -0.58166E+00 -0.68655E+00 224 0.850E+00 0.190E+00
DAV: 3 -0.114267115412E+03 0.27055E-01 -0.14632E-01 288 0.155E+00 0.120E+00
DAV: 4 -0.114263558681E+03 0.35567E-02 -0.92001E-02 208 0.131E+00 0.385E-01
DAV: 5 -0.114265082566E+03 -0.15239E-02 -0.19697E-02 288 0.571E-01 0.199E-01
DAV: 6 -0.114265539910E+03 -0.45734E-03 -0.46584E-03 256 0.266E-01 0.100E-01
DAV: 7 -0.114265680709E+03 -0.14080E-03 -0.46256E-04 240 0.992E-02 0.500E-02
DAV: 8 -0.114265952479E+03 -0.27177E-03 -0.27422E-04 256 0.630E-02 0.268E-02
DAV: 9 -0.114266076590E+03 -0.12411E-03 -0.68544E-05 288 0.396E-02 0.108E-02
DAV: 10 -0.114266184538E+03 -0.10795E-03 -0.27355E-05 224 0.193E-02 0.680E-03
DAV: 11 -0.114266393943E+03 -0.20941E-03 -0.17825E-05 216 0.114E-02 0.445E-03
DAV: 12 -0.114266535748E+03 -0.14180E-03 -0.13313E-05 216 0.101E-02 0.304E-03
DAV: 13 -0.114266605941E+03 -0.70193E-04 -0.44643E-06 208 0.619E-03 0.167E-03
DAV: 14 -0.114266658079E+03 -0.52139E-04 -0.26400E-06 176 0.394E-03 0.105E-03
DAV: 15 -0.114266700885E+03 -0.42805E-04 -0.23627E-06 192 0.340E-03 0.764E-04
DAV: 16 -0.114266720384E+03 -0.19499E-04 -0.93758E-07 208 0.225E-03 0.555E-04
DAV: 17 -0.114266732782E+03 -0.12398E-04 -0.56834E-07 192 0.178E-03 0.307E-04
DAV: 18 -0.114266740066E+03 -0.72843E-05 -0.26887E-07 208 0.132E-03
42 F= -.11426674E+03 E0= -.11427168E+03 d E =-.382863E-01 mag= 0.0000
curvature: 13.15 expect dE= 0.129E+02 dE for cont linesearch 0.215E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4561 next Energy= -114.323985 (dE=-0.955E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114071213170E+03 0.19552E+00 -0.11039E+02 208 0.416E+01 0.216E+00
DAV: 2 -0.114340438132E+03 -0.26922E+00 -0.31488E+00 240 0.586E+00 0.138E+00
DAV: 3 -0.114324085170E+03 0.16353E-01 -0.67796E-02 256 0.109E+00 0.865E-01
DAV: 4 -0.114323883794E+03 0.20138E-03 -0.68153E-02 224 0.109E+00 0.283E-01
DAV: 5 -0.114323779724E+03 0.10407E-03 -0.12310E-02 256 0.484E-01 0.133E-01
DAV: 6 -0.114324079111E+03 -0.29939E-03 -0.27991E-03 272 0.201E-01 0.757E-02
DAV: 7 -0.114324059686E+03 0.19425E-04 -0.26911E-04 240 0.749E-02 0.434E-02
DAV: 8 -0.114324180401E+03 -0.12071E-03 -0.24830E-04 224 0.600E-02 0.295E-02
DAV: 9 -0.114324237161E+03 -0.56760E-04 -0.68550E-05 272 0.406E-02 0.995E-03
DAV: 10 -0.114324302214E+03 -0.65053E-04 -0.21923E-05 192 0.182E-02 0.449E-03
DAV: 11 -0.114324403205E+03 -0.10099E-03 -0.60294E-06 184 0.830E-03 0.391E-03
DAV: 12 -0.114324499457E+03 -0.96251E-04 -0.59387E-06 184 0.639E-03 0.239E-03
DAV: 13 -0.114324565055E+03 -0.65598E-04 -0.48031E-06 188 0.598E-03 0.118E-03
DAV: 14 -0.114324599686E+03 -0.34631E-04 -0.19858E-06 192 0.465E-03 0.788E-04
DAV: 15 -0.114324617797E+03 -0.18111E-04 -0.11846E-06 200 0.340E-03 0.454E-04
DAV: 16 -0.114324628777E+03 -0.10980E-04 -0.48219E-07 192 0.173E-03 0.283E-04
DAV: 17 -0.114324639221E+03 -0.10444E-04 -0.38171E-07 192 0.131E-03 0.184E-04
DAV: 18 -0.114324641946E+03 -0.27243E-05 -0.11704E-07 208 0.786E-04
43 F= -.11432464E+03 E0= -.11432887E+03 d E =-.961881E-01 mag= 0.0000
curvature: -0.55 expect dE=-0.186E+00 dE for cont linesearch -0.478E-05
trial: gam= 0.65862 g(F)= 0.339E+00 g(S)= 0.000E+00 ort = 0.793E-02 (trialstep = 0.155E+00)
search vector abs. value= 0.350E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114349581404E+03 -0.24942E-01 -0.11400E+01 208 0.134E+01 0.656E-01
DAV: 2 -0.114371546590E+03 -0.21965E-01 -0.26379E-01 240 0.171E+00 0.369E-01
DAV: 3 -0.114371414563E+03 0.13203E-03 -0.49354E-03 288 0.272E-01 0.229E-01
DAV: 4 -0.114371786384E+03 -0.37182E-03 -0.34902E-03 240 0.268E-01 0.488E-02
DAV: 5 -0.114371857515E+03 -0.71131E-04 -0.88770E-04 272 0.118E-01 0.449E-02
DAV: 6 -0.114371859021E+03 -0.15062E-05 -0.20825E-04 224 0.586E-02 0.247E-02
DAV: 7 -0.114371864502E+03 -0.54810E-05 -0.28343E-05 240 0.247E-02
44 F= -.11437186E+03 E0= -.11437624E+03 d E =-.472226E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.047223 1 .order -0.047380 -0.053498 -0.041262
step: 0.6220(harm= 0.6798) dis= 0.08994 next Energy= -114.441593 (dE=-0.117E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114201790311E+03 0.17007E+00 -0.10193E+02 208 0.400E+01 0.204E+00
DAV: 2 -0.114445937853E+03 -0.24415E+00 -0.28085E+00 208 0.553E+00 0.120E+00
DAV: 3 -0.114436886764E+03 0.90511E-02 -0.60512E-02 296 0.960E-01 0.752E-01
DAV: 4 -0.114437215471E+03 -0.32871E-03 -0.39103E-02 208 0.855E-01 0.198E-01
DAV: 5 -0.114437942548E+03 -0.72708E-03 -0.89732E-03 272 0.377E-01 0.130E-01
DAV: 6 -0.114438085981E+03 -0.14343E-03 -0.17036E-03 232 0.158E-01 0.734E-02
DAV: 7 -0.114438135594E+03 -0.49613E-04 -0.20587E-04 232 0.713E-02 0.380E-02
DAV: 8 -0.114438296069E+03 -0.16048E-03 -0.14075E-04 224 0.495E-02 0.198E-02
DAV: 9 -0.114438364685E+03 -0.68616E-04 -0.44533E-05 272 0.327E-02 0.804E-03
DAV: 10 -0.114438417583E+03 -0.52897E-04 -0.12518E-05 184 0.139E-02 0.527E-03
DAV: 11 -0.114438561690E+03 -0.14411E-03 -0.15689E-05 208 0.162E-02 0.471E-03
DAV: 12 -0.114438635137E+03 -0.73447E-04 -0.76897E-06 224 0.124E-02 0.346E-03
DAV: 13 -0.114438677954E+03 -0.42816E-04 -0.50033E-06 176 0.853E-03 0.172E-03
DAV: 14 -0.114438715626E+03 -0.37672E-04 -0.20788E-06 192 0.451E-03 0.964E-04
DAV: 15 -0.114438748079E+03 -0.32453E-04 -0.22026E-06 160 0.395E-03 0.113E-03
DAV: 16 -0.114438759523E+03 -0.11443E-04 -0.73810E-07 208 0.299E-03 0.840E-04
DAV: 17 -0.114438768622E+03 -0.90990E-05 -0.51162E-07 176 0.234E-03
45 F= -.11443877E+03 E0= -.11444396E+03 d E =-.114127E+00 mag= 0.0000
curvature: -3.41 expect dE=-0.104E+01 dE for cont linesearch -0.501E-03
trial: gam= 0.66249 g(F)= 0.304E+00 g(S)= 0.000E+00 ort = 0.227E-01 (trialstep = 0.249E+00)
search vector abs. value= 0.187E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114480083770E+03 -0.41324E-01 -0.13853E+01 208 0.149E+01 0.750E-01
DAV: 2 -0.114508440593E+03 -0.28357E-01 -0.33558E-01 232 0.195E+00 0.416E-01
DAV: 3 -0.114508224189E+03 0.21640E-03 -0.69950E-03 288 0.322E-01 0.259E-01
DAV: 4 -0.114509336138E+03 -0.11119E-02 -0.51421E-03 232 0.325E-01 0.665E-02
DAV: 5 -0.114509398188E+03 -0.62050E-04 -0.12788E-03 272 0.148E-01 0.530E-02
DAV: 6 -0.114509398387E+03 -0.19884E-06 -0.26434E-04 240 0.628E-02 0.280E-02
DAV: 7 -0.114509403747E+03 -0.53608E-05 -0.28578E-05 240 0.249E-02
46 F= -.11450940E+03 E0= -.11451504E+03 d E =-.706351E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.070635 1 .order -0.070789 -0.079293 -0.062284
step: 0.9952(harm= 1.1598) dis= 0.09159 next Energy= -114.659947 (dE=-0.221E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114306847844E+03 0.20255E+00 -0.12362E+02 208 0.444E+01 0.239E+00
DAV: 2 -0.114625749350E+03 -0.31890E+00 -0.36857E+00 216 0.640E+00 0.140E+00
DAV: 3 -0.114613821311E+03 0.11928E-01 -0.83319E-02 248 0.115E+00 0.874E-01
DAV: 4 -0.114616702823E+03 -0.28815E-02 -0.69474E-02 240 0.113E+00 0.286E-01
DAV: 5 -0.114616820830E+03 -0.11801E-03 -0.14881E-02 272 0.502E-01 0.174E-01
DAV: 6 -0.114616908236E+03 -0.87405E-04 -0.31969E-03 240 0.212E-01 0.834E-02
DAV: 7 -0.114616967383E+03 -0.59148E-04 -0.26590E-04 256 0.733E-02 0.443E-02
DAV: 8 -0.114617146846E+03 -0.17946E-03 -0.14607E-04 232 0.458E-02 0.176E-02
DAV: 9 -0.114617238477E+03 -0.91631E-04 -0.28850E-05 256 0.285E-02 0.102E-02
DAV: 10 -0.114617342658E+03 -0.10418E-03 -0.26510E-05 192 0.231E-02 0.652E-03
DAV: 11 -0.114617463054E+03 -0.12040E-03 -0.93748E-06 192 0.141E-02 0.385E-03
DAV: 12 -0.114617568420E+03 -0.10537E-03 -0.10934E-05 224 0.117E-02 0.227E-03
DAV: 13 -0.114617639444E+03 -0.71024E-04 -0.42196E-06 192 0.815E-03 0.127E-03
DAV: 14 -0.114617690383E+03 -0.50939E-04 -0.26702E-06 208 0.523E-03 0.101E-03
DAV: 15 -0.114617713046E+03 -0.22663E-04 -0.11528E-06 224 0.381E-03 0.692E-04
DAV: 16 -0.114617735733E+03 -0.22688E-04 -0.98759E-07 176 0.291E-03 0.391E-04
DAV: 17 -0.114617748575E+03 -0.12841E-04 -0.53039E-07 224 0.182E-03 0.279E-04
DAV: 18 -0.114617755657E+03 -0.70827E-05 -0.20846E-07 192 0.118E-03
47 F= -.11461776E+03 E0= -.11462574E+03 d E =-.178987E+00 mag= 0.0000
curvature: -3.29 expect dE=-0.105E+01 dE for cont linesearch -0.235E-02
trial: gam= 0.95455 g(F)= 0.320E+00 g(S)= 0.000E+00 ort = 0.365E-01 (trialstep = 0.355E+00)
search vector abs. value= 0.209E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114638024586E+03 -0.20276E-01 -0.29753E+01 208 0.219E+01 0.112E+00
DAV: 2 -0.114698816285E+03 -0.60792E-01 -0.74184E-01 256 0.289E+00 0.642E-01
DAV: 3 -0.114697985611E+03 0.83067E-03 -0.15143E-02 320 0.487E-01 0.401E-01
DAV: 4 -0.114699275145E+03 -0.12895E-02 -0.83033E-03 224 0.400E-01 0.807E-02
DAV: 5 -0.114699535799E+03 -0.26065E-03 -0.19506E-03 272 0.166E-01 0.518E-02
DAV: 6 -0.114699570419E+03 -0.34620E-04 -0.14404E-04 272 0.457E-02 0.318E-02
DAV: 7 -0.114699607190E+03 -0.36771E-04 -0.24170E-05 256 0.215E-02 0.175E-02
DAV: 8 -0.114699665967E+03 -0.58777E-04 -0.16480E-05 240 0.152E-02 0.422E-03
DAV: 9 -0.114699695448E+03 -0.29481E-04 -0.30657E-06 224 0.660E-03 0.266E-03
DAV: 10 -0.114699746233E+03 -0.50786E-04 -0.44033E-06 176 0.609E-03 0.225E-03
DAV: 11 -0.114699774224E+03 -0.27990E-04 -0.19949E-06 224 0.440E-03 0.158E-03
DAV: 12 -0.114699792840E+03 -0.18616E-04 -0.14919E-06 176 0.437E-03 0.961E-04
DAV: 13 -0.114699808891E+03 -0.16051E-04 -0.87904E-07 192 0.275E-03 0.603E-04
DAV: 14 -0.114699819316E+03 -0.10425E-04 -0.62396E-07 208 0.213E-03 0.338E-04
DAV: 15 -0.114699825705E+03 -0.63894E-05 -0.32034E-07 192 0.147E-03
48 F= -.11469983E+03 E0= -.11470589E+03 d E =-.820700E-01 mag= 0.0000
trial-energy change: -0.082070 1 .order -0.082020 -0.126184 -0.037856
step: 0.5078(harm= 0.5078) dis= 0.04350 next Energy= -114.707889 (dE=-0.901E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114696990644E+03 0.28287E-02 -0.54689E+00 208 0.936E+00 0.469E-01
DAV: 2 -0.114707538018E+03 -0.10547E-01 -0.12898E-01 240 0.121E+00 0.262E-01
DAV: 3 -0.114707388437E+03 0.14958E-03 -0.25779E-03 320 0.198E-01 0.162E-01
DAV: 4 -0.114707669216E+03 -0.28078E-03 -0.13290E-03 208 0.159E-01 0.297E-02
DAV: 5 -0.114707703590E+03 -0.34375E-04 -0.32485E-04 272 0.712E-02 0.216E-02
DAV: 6 -0.114707709421E+03 -0.58308E-05 -0.24036E-05 224 0.180E-02
49 F= -.11470771E+03 E0= -.11471261E+03 d E =-.899538E-01 mag= 0.0000
curvature: -1.50 expect dE=-0.599E+00 dE for cont linesearch -0.152E-05
trial: gam= 1.34289 g(F)= 0.400E+00 g(S)= 0.000E+00 ort =-0.146E-02 (trialstep = 0.194E+00)
search vector abs. value= 0.417E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114738014358E+03 -0.30311E-01 -0.18014E+01 208 0.169E+01 0.871E-01
DAV: 2 -0.114772744764E+03 -0.34730E-01 -0.42514E-01 232 0.219E+00 0.482E-01
DAV: 3 -0.114772592799E+03 0.15197E-03 -0.96878E-03 288 0.385E-01 0.295E-01
DAV: 4 -0.114773689612E+03 -0.10968E-02 -0.56153E-03 240 0.322E-01 0.750E-02
DAV: 5 -0.114773760376E+03 -0.70763E-04 -0.12861E-03 288 0.152E-01 0.450E-02
DAV: 6 -0.114773807123E+03 -0.46747E-04 -0.22218E-04 224 0.544E-02 0.264E-02
DAV: 7 -0.114773827945E+03 -0.20822E-04 -0.25656E-05 272 0.239E-02 0.164E-02
DAV: 8 -0.114773882470E+03 -0.54524E-04 -0.19043E-05 208 0.170E-02 0.656E-03
DAV: 9 -0.114773905156E+03 -0.22687E-04 -0.36868E-06 240 0.982E-03 0.366E-03
DAV: 10 -0.114773936250E+03 -0.31093E-04 -0.44218E-06 160 0.937E-03 0.242E-03
DAV: 11 -0.114773970970E+03 -0.34720E-04 -0.20235E-06 208 0.518E-03 0.158E-03
DAV: 12 -0.114774005445E+03 -0.34475E-04 -0.27936E-06 176 0.501E-03 0.777E-04
DAV: 13 -0.114774021132E+03 -0.15688E-04 -0.11306E-06 224 0.328E-03 0.588E-04
DAV: 14 -0.114774032472E+03 -0.11340E-04 -0.65065E-07 176 0.223E-03 0.406E-04
DAV: 15 -0.114774039042E+03 -0.65701E-05 -0.40418E-07 224 0.163E-03
50 F= -.11477404E+03 E0= -.11477815E+03 d E =-.663296E-01 mag= 0.0000
trial-energy change: -0.066330 1 .order -0.066354 -0.077123 -0.055585
step: 0.6935(harm= 0.6935) dis= 0.08752 next Energy= -114.845788 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114559370059E+03 0.21466E+00 -0.11918E+02 208 0.434E+01 0.240E+00
DAV: 2 -0.114855265551E+03 -0.29590E+00 -0.34670E+00 232 0.623E+00 0.141E+00
DAV: 3 -0.114841756690E+03 0.13509E-01 -0.84939E-02 256 0.118E+00 0.875E-01
DAV: 4 -0.114845066746E+03 -0.33101E-02 -0.73597E-02 240 0.113E+00 0.312E-01
DAV: 5 -0.114844515648E+03 0.55110E-03 -0.14260E-02 272 0.503E-01 0.155E-01
DAV: 6 -0.114844892672E+03 -0.37702E-03 -0.38393E-03 240 0.224E-01 0.715E-02
DAV: 7 -0.114844938525E+03 -0.45853E-04 -0.30742E-04 272 0.813E-02 0.422E-02
DAV: 8 -0.114845131048E+03 -0.19252E-03 -0.19890E-04 240 0.523E-02 0.247E-02
DAV: 9 -0.114845201842E+03 -0.70794E-04 -0.40358E-05 272 0.308E-02 0.101E-02
DAV: 10 -0.114845285702E+03 -0.83860E-04 -0.22361E-05 208 0.192E-02 0.470E-03
DAV: 11 -0.114845369641E+03 -0.83940E-04 -0.35967E-06 224 0.850E-03 0.387E-03
DAV: 12 -0.114845506950E+03 -0.13731E-03 -0.14743E-05 192 0.125E-02 0.287E-03
DAV: 13 -0.114845561746E+03 -0.54796E-04 -0.53643E-06 224 0.804E-03 0.148E-03
DAV: 14 -0.114845588372E+03 -0.26626E-04 -0.14390E-06 192 0.353E-03 0.134E-03
DAV: 15 -0.114845618613E+03 -0.30241E-04 -0.14664E-06 208 0.309E-03 0.879E-04
DAV: 16 -0.114845634544E+03 -0.15932E-04 -0.86999E-07 224 0.253E-03 0.507E-04
DAV: 17 -0.114845640064E+03 -0.55196E-05 -0.32268E-07 240 0.177E-03
51 F= -.11484564E+03 E0= -.11484951E+03 d E =-.137931E+00 mag= -0.0000
curvature: -3.63 expect dE=-0.137E+01 dE for cont linesearch -0.143E-05
trial: gam= 0.62954 g(F)= 0.378E+00 g(S)= 0.000E+00 ort =-0.128E-02 (trialstep = 0.294E+00)
search vector abs. value= 0.203E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114889385889E+03 -0.43751E-01 -0.23595E+01 208 0.194E+01 0.102E+00
DAV: 2 -0.114935978808E+03 -0.46593E-01 -0.56585E-01 232 0.258E+00 0.601E-01
DAV: 3 -0.114933879014E+03 0.20998E-02 -0.13151E-02 304 0.479E-01 0.367E-01
DAV: 4 -0.114934927256E+03 -0.10482E-02 -0.10777E-02 248 0.468E-01 0.984E-02
DAV: 5 -0.114934970812E+03 -0.43555E-04 -0.26445E-03 256 0.212E-01 0.559E-02
DAV: 6 -0.114934990437E+03 -0.19625E-04 -0.33668E-04 288 0.652E-02 0.321E-02
DAV: 7 -0.114934996589E+03 -0.61525E-05 -0.29121E-05 256 0.239E-02
52 F= -.11493500E+03 E0= -.11493887E+03 d E =-.893565E-01 mag= -0.0000
trial-energy change: -0.089357 1 .order -0.089756 -0.110622 -0.068889
step: 0.8788(harm= 0.7783) dis= 0.08291 next Energy= -115.000484 (dE=-0.155E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114779723741E+03 0.15527E+00 -0.93251E+01 208 0.387E+01 0.214E+00
DAV: 2 -0.114997643380E+03 -0.21792E+00 -0.25966E+00 232 0.550E+00 0.130E+00
DAV: 3 -0.114982818019E+03 0.14825E-01 -0.64914E-02 272 0.108E+00 0.804E-01
DAV: 4 -0.114983696394E+03 -0.87837E-03 -0.73495E-02 248 0.118E+00 0.288E-01
DAV: 5 -0.114982889010E+03 0.80738E-03 -0.16079E-02 288 0.517E-01 0.142E-01
DAV: 6 -0.114983040802E+03 -0.15179E-03 -0.28765E-03 256 0.192E-01 0.611E-02
DAV: 7 -0.114983073708E+03 -0.32905E-04 -0.16968E-04 272 0.577E-02 0.399E-02
DAV: 8 -0.114983212884E+03 -0.13918E-03 -0.12504E-04 232 0.538E-02 0.179E-02
DAV: 9 -0.114983307312E+03 -0.94428E-04 -0.37420E-05 272 0.308E-02 0.118E-02
DAV: 10 -0.114983500874E+03 -0.19356E-03 -0.46614E-05 208 0.369E-02 0.907E-03
DAV: 11 -0.114983701420E+03 -0.20055E-03 -0.26765E-05 240 0.301E-02 0.878E-03
DAV: 12 -0.114983816802E+03 -0.11538E-03 -0.18785E-05 256 0.180E-02 0.502E-03
DAV: 13 -0.114983892547E+03 -0.75746E-04 -0.36405E-06 208 0.701E-03 0.232E-03
DAV: 14 -0.114983961522E+03 -0.68975E-04 -0.36941E-06 192 0.565E-03 0.180E-03
DAV: 15 -0.114983999861E+03 -0.38338E-04 -0.12524E-06 224 0.412E-03 0.105E-03
DAV: 16 -0.114984036791E+03 -0.36931E-04 -0.16297E-06 176 0.375E-03 0.679E-04
DAV: 17 -0.114984050439E+03 -0.13648E-04 -0.60786E-07 224 0.268E-03 0.437E-04
DAV: 18 -0.114984066010E+03 -0.15570E-04 -0.61364E-07 176 0.231E-03 0.606E-04
DAV: 19 -0.114984070835E+03 -0.48255E-05 -0.17502E-07 224 0.123E-03
53 F= -.11498407E+03 E0= -.11498800E+03 d E =-.138431E+00 mag= -0.0000
curvature: -2.01 expect dE=-0.180E+01 dE for cont linesearch -0.513E-02
ZBRENT: interpolating
opt : 0.7413 next Energy= -114.989026 (dE=-0.143E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114979656219E+03 0.44098E-02 -0.51865E+00 208 0.914E+00 0.469E-01
DAV: 2 -0.114988655181E+03 -0.89990E-02 -0.11451E-01 240 0.117E+00 0.265E-01
DAV: 3 -0.114988440929E+03 0.21425E-03 -0.24823E-03 288 0.203E-01 0.162E-01
DAV: 4 -0.114988741354E+03 -0.30042E-03 -0.18641E-03 256 0.199E-01 0.342E-02
DAV: 5 -0.114988762096E+03 -0.20742E-04 -0.47347E-04 272 0.890E-02 0.289E-02
DAV: 6 -0.114988754548E+03 0.75479E-05 -0.70609E-05 256 0.323E-02
54 F= -.11498875E+03 E0= -.11499266E+03 d E =-.143114E+00 mag= -0.0000
curvature: -1.94 expect dE=-0.119E+01 dE for cont linesearch -0.508E-05
trial: gam= 1.61102 g(F)= 0.615E+00 g(S)= 0.000E+00 ort = 0.231E-02 (trialstep = 0.132E+00)
search vector abs. value= 0.589E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115031914919E+03 -0.43153E-01 -0.14024E+01 216 0.150E+01 0.769E-01
DAV: 2 -0.115057960125E+03 -0.26045E-01 -0.32531E-01 232 0.194E+00 0.461E-01
DAV: 3 -0.115056889948E+03 0.10702E-02 -0.71890E-03 288 0.362E-01 0.287E-01
DAV: 4 -0.115057653741E+03 -0.76379E-03 -0.71976E-03 240 0.389E-01 0.766E-02
DAV: 5 -0.115057658685E+03 -0.49439E-05 -0.17397E-03 288 0.173E-01 0.449E-02
DAV: 6 -0.115057680072E+03 -0.21387E-04 -0.23757E-04 272 0.534E-02 0.244E-02
DAV: 7 -0.115057683143E+03 -0.30708E-05 -0.20217E-05 256 0.189E-02
55 F= -.11505768E+03 E0= -.11506158E+03 d E =-.689286E-01 mag= -0.0000
trial-energy change: -0.068929 1 .order -0.068938 -0.081638 -0.056237
step: 0.4243(harm= 0.4243) dis= 0.06968 next Energy= -115.119947 (dE=-0.131E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114980005161E+03 0.77675E-01 -0.68379E+01 208 0.331E+01 0.181E+00
DAV: 2 -0.115127994750E+03 -0.14799E+00 -0.18246E+00 232 0.459E+00 0.110E+00
DAV: 3 -0.115118095569E+03 0.98992E-02 -0.43927E-02 288 0.914E-01 0.687E-01
DAV: 4 -0.115119492340E+03 -0.13968E-02 -0.53555E-02 264 0.104E+00 0.244E-01
DAV: 5 -0.115118969996E+03 0.52234E-03 -0.12054E-02 272 0.450E-01 0.126E-01
DAV: 6 -0.115119106094E+03 -0.13610E-03 -0.25298E-03 256 0.179E-01 0.544E-02
DAV: 7 -0.115119143678E+03 -0.37584E-04 -0.18614E-04 256 0.591E-02 0.375E-02
DAV: 8 -0.115119264770E+03 -0.12109E-03 -0.86569E-05 248 0.405E-02 0.189E-02
DAV: 9 -0.115119327201E+03 -0.62431E-04 -0.28109E-05 288 0.258E-02 0.101E-02
DAV: 10 -0.115119446352E+03 -0.11915E-03 -0.35741E-05 208 0.264E-02 0.767E-03
DAV: 11 -0.115119587294E+03 -0.14094E-03 -0.11741E-05 200 0.205E-02 0.782E-03
DAV: 12 -0.115119658571E+03 -0.71277E-04 -0.13407E-05 256 0.138E-02 0.492E-03
DAV: 13 -0.115119699493E+03 -0.40921E-04 -0.37178E-06 192 0.728E-03 0.205E-03
DAV: 14 -0.115119744109E+03 -0.44617E-04 -0.25490E-06 208 0.468E-03 0.106E-03
DAV: 15 -0.115119774717E+03 -0.30608E-04 -0.16291E-06 208 0.347E-03 0.181E-03
DAV: 16 -0.115119785181E+03 -0.10463E-04 -0.42478E-07 224 0.255E-03 0.108E-03
DAV: 17 -0.115119799382E+03 -0.14202E-04 -0.73396E-07 176 0.288E-03 0.615E-04
DAV: 18 -0.115119805557E+03 -0.61752E-05 -0.24029E-07 224 0.183E-03
56 F= -.11511981E+03 E0= -.11512369E+03 d E =-.131051E+00 mag= 0.0000
curvature: -2.02 expect dE=-0.115E+01 dE for cont linesearch -0.300E-06
trial: gam= 0.86345 g(F)= 0.571E+00 g(S)= 0.000E+00 ort =-0.935E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.496E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115171223431E+03 -0.51424E-01 -0.23788E+01 208 0.194E+01 0.104E+00
DAV: 2 -0.115216164958E+03 -0.44942E-01 -0.56896E-01 232 0.255E+00 0.592E-01
DAV: 3 -0.115214202660E+03 0.19623E-02 -0.12078E-02 272 0.463E-01 0.372E-01
DAV: 4 -0.115215447771E+03 -0.12451E-02 -0.14785E-02 264 0.543E-01 0.120E-01
DAV: 5 -0.115215435105E+03 0.12666E-04 -0.31369E-03 272 0.220E-01 0.837E-02
DAV: 6 -0.115215439134E+03 -0.40293E-05 -0.83351E-04 240 0.105E-01 0.344E-02
DAV: 7 -0.115215456733E+03 -0.17598E-04 -0.51109E-05 256 0.315E-02 0.206E-02
DAV: 8 -0.115215522315E+03 -0.65582E-04 -0.46680E-05 208 0.260E-02 0.687E-03
DAV: 9 -0.115215543792E+03 -0.21477E-04 -0.64573E-06 224 0.110E-02 0.561E-03
DAV: 10 -0.115215581289E+03 -0.37498E-04 -0.63243E-06 176 0.102E-02 0.268E-03
DAV: 11 -0.115215598752E+03 -0.17463E-04 -0.18129E-06 224 0.483E-03 0.248E-03
DAV: 12 -0.115215650432E+03 -0.51680E-04 -0.43554E-06 160 0.602E-03 0.189E-03
DAV: 13 -0.115215668656E+03 -0.18223E-04 -0.17431E-06 224 0.391E-03 0.132E-03
DAV: 14 -0.115215681958E+03 -0.13302E-04 -0.94687E-07 192 0.339E-03 0.528E-04
DAV: 15 -0.115215694797E+03 -0.12839E-04 -0.95769E-07 208 0.299E-03 0.888E-04
DAV: 16 -0.115215699063E+03 -0.42666E-05 -0.29519E-07 240 0.185E-03
57 F= -.11521570E+03 E0= -.11521957E+03 d E =-.958935E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.095894 1 .order -0.095751 -0.108693 -0.082808
step: 0.7620(harm= 0.7999) dis= 0.11378 next Energy= -115.348010 (dE=-0.228E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114791954092E+03 0.42374E+00 -0.21002E+02 208 0.573E+01 0.357E+00
DAV: 2 -0.115394210306E+03 -0.60226E+00 -0.75690E+00 248 0.905E+00 0.219E+00
DAV: 3 -0.115342106500E+03 0.52104E-01 -0.21008E-01 248 0.197E+00 0.138E+00
DAV: 4 -0.115343558468E+03 -0.14520E-02 -0.34781E-01 248 0.246E+00 0.693E-01
DAV: 5 -0.115339200586E+03 0.43579E-02 -0.53813E-02 272 0.922E-01 0.466E-01
DAV: 6 -0.115337537723E+03 0.16629E-02 -0.25351E-02 240 0.570E-01 0.122E-01
DAV: 7 -0.115337793517E+03 -0.25579E-03 -0.19169E-03 288 0.175E-01 0.642E-02
DAV: 8 -0.115338177598E+03 -0.38408E-03 -0.56754E-04 224 0.923E-02 0.396E-02
DAV: 9 -0.115338288621E+03 -0.11102E-03 -0.30076E-04 272 0.666E-02 0.174E-02
DAV: 10 -0.115338474250E+03 -0.18563E-03 -0.48503E-05 240 0.282E-02 0.707E-03
DAV: 11 -0.115338649754E+03 -0.17550E-03 -0.13378E-05 208 0.120E-02 0.477E-03
DAV: 12 -0.115338949313E+03 -0.29956E-03 -0.40159E-05 216 0.162E-02 0.358E-03
DAV: 13 -0.115339067591E+03 -0.11828E-03 -0.93488E-06 240 0.867E-03 0.296E-03
DAV: 14 -0.115339142114E+03 -0.74523E-04 -0.38771E-06 184 0.557E-03 0.178E-03
DAV: 15 -0.115339174900E+03 -0.32786E-04 -0.23702E-06 240 0.529E-03 0.153E-03
DAV: 16 -0.115339209799E+03 -0.34899E-04 -0.14711E-06 176 0.395E-03 0.154E-03
DAV: 17 -0.115339226839E+03 -0.17040E-04 -0.89299E-07 224 0.290E-03 0.902E-04
DAV: 18 -0.115339231466E+03 -0.46262E-05 -0.34200E-07 240 0.211E-03
58 F= -.11533923E+03 E0= -.11534310E+03 d E =-.219426E+00 mag= 0.0000
curvature: -3.46 expect dE=-0.228E+01 dE for cont linesearch -0.236E-03
trial: gam= 1.04866 g(F)= 0.659E+00 g(S)= 0.000E+00 ort =-0.184E-01 (trialstep = 0.249E+00)
search vector abs. value= 0.607E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115374508161E+03 -0.35281E-01 -0.45369E+01 208 0.268E+01 0.155E+00
DAV: 2 -0.115465227464E+03 -0.90719E-01 -0.12024E+00 224 0.373E+00 0.924E-01
DAV: 3 -0.115458354360E+03 0.68731E-02 -0.32522E-02 248 0.777E-01 0.578E-01
DAV: 4 -0.115460903205E+03 -0.25488E-02 -0.44177E-02 272 0.902E-01 0.232E-01
DAV: 5 -0.115460295710E+03 0.60750E-03 -0.86245E-03 256 0.384E-01 0.134E-01
DAV: 6 -0.115460297898E+03 -0.21888E-05 -0.27662E-03 272 0.188E-01 0.493E-02
DAV: 7 -0.115460305834E+03 -0.79355E-05 -0.13759E-04 256 0.527E-02 0.307E-02
DAV: 8 -0.115460364743E+03 -0.58909E-04 -0.10789E-04 240 0.410E-02 0.128E-02
DAV: 9 -0.115460384331E+03 -0.19588E-04 -0.14487E-05 240 0.156E-02 0.109E-02
DAV: 10 -0.115460415421E+03 -0.31090E-04 -0.13069E-05 192 0.140E-02 0.499E-03
DAV: 11 -0.115460435918E+03 -0.20497E-04 -0.39960E-06 224 0.775E-03 0.253E-03
DAV: 12 -0.115460479622E+03 -0.43704E-04 -0.38185E-06 176 0.700E-03 0.265E-03
DAV: 13 -0.115460511442E+03 -0.31820E-04 -0.26807E-06 224 0.574E-03 0.203E-03
DAV: 14 -0.115460533279E+03 -0.21837E-04 -0.21701E-06 176 0.542E-03 0.896E-04
DAV: 15 -0.115460544180E+03 -0.10901E-04 -0.90413E-07 224 0.333E-03 0.955E-04
DAV: 16 -0.115460553570E+03 -0.93904E-05 -0.54903E-07 176 0.223E-03
59 F= -.11546055E+03 E0= -.11546442E+03 d E =-.121322E+00 mag= -0.0000
trial-energy change: -0.121322 1 .order -0.120821 -0.159271 -0.082372
step: 0.4961(harm= 0.5154) dis= 0.07190 next Energy= -115.501975 (dE=-0.163E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115417983683E+03 0.42560E-01 -0.44684E+01 208 0.267E+01 0.157E+00
DAV: 2 -0.115506713434E+03 -0.88730E-01 -0.12021E+00 208 0.374E+00 0.925E-01
DAV: 3 -0.115499891048E+03 0.68224E-02 -0.33337E-02 232 0.791E-01 0.579E-01
DAV: 4 -0.115502523791E+03 -0.26327E-02 -0.46294E-02 264 0.926E-01 0.240E-01
DAV: 5 -0.115501876805E+03 0.64699E-03 -0.88645E-03 272 0.391E-01 0.147E-01
DAV: 6 -0.115501837062E+03 0.39743E-04 -0.30790E-03 256 0.201E-01 0.501E-02
DAV: 7 -0.115501849503E+03 -0.12441E-04 -0.15803E-04 272 0.547E-02 0.305E-02
DAV: 8 -0.115501906558E+03 -0.57055E-04 -0.10489E-04 240 0.399E-02 0.123E-02
DAV: 9 -0.115501928979E+03 -0.22421E-04 -0.20518E-05 256 0.178E-02 0.984E-03
DAV: 10 -0.115501959406E+03 -0.30428E-04 -0.78376E-06 176 0.117E-02 0.494E-03
DAV: 11 -0.115501987518E+03 -0.28112E-04 -0.53986E-06 224 0.858E-03 0.247E-03
DAV: 12 -0.115502027719E+03 -0.40201E-04 -0.34192E-06 160 0.674E-03 0.248E-03
DAV: 13 -0.115502058816E+03 -0.31097E-04 -0.27197E-06 224 0.563E-03 0.191E-03
DAV: 14 -0.115502080121E+03 -0.21305E-04 -0.19912E-06 192 0.491E-03 0.815E-04
DAV: 15 -0.115502093444E+03 -0.13323E-04 -0.88640E-07 224 0.298E-03 0.469E-04
DAV: 16 -0.115502102940E+03 -0.94955E-05 -0.63422E-07 192 0.223E-03
60 F= -.11550210E+03 E0= -.11550597E+03 d E =-.162871E+00 mag= 0.0000
curvature: -2.43 expect dE=-0.174E+01 dE for cont linesearch -0.661E-09
trial: gam= 0.94274 g(F)= 0.715E+00 g(S)= 0.000E+00 ort = 0.406E-04 (trialstep = 0.296E+00)
search vector abs. value= 0.611E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115532418243E+03 -0.30325E-01 -0.56516E+01 208 0.301E+01 0.182E+00
DAV: 2 -0.115643862314E+03 -0.11144E+00 -0.15678E+00 232 0.431E+00 0.115E+00
DAV: 3 -0.115632418950E+03 0.11443E-01 -0.48277E-02 288 0.970E-01 0.725E-01
DAV: 4 -0.115634896118E+03 -0.24772E-02 -0.67205E-02 256 0.111E+00 0.289E-01
DAV: 5 -0.115633818103E+03 0.10780E-02 -0.13011E-02 288 0.482E-01 0.153E-01
DAV: 6 -0.115633883656E+03 -0.65553E-04 -0.46041E-03 272 0.246E-01 0.589E-02
DAV: 7 -0.115633888818E+03 -0.51615E-05 -0.31895E-04 256 0.806E-02 0.335E-02
DAV: 8 -0.115633957605E+03 -0.68788E-04 -0.13963E-04 256 0.480E-02 0.203E-02
DAV: 9 -0.115633994640E+03 -0.37035E-04 -0.23389E-05 272 0.221E-02 0.119E-02
DAV: 10 -0.115634044916E+03 -0.50276E-04 -0.21421E-05 240 0.190E-02 0.430E-03
DAV: 11 -0.115634082008E+03 -0.37092E-04 -0.31064E-06 224 0.944E-03 0.353E-03
DAV: 12 -0.115634176751E+03 -0.94743E-04 -0.10165E-05 184 0.155E-02 0.357E-03
DAV: 13 -0.115634206707E+03 -0.29956E-04 -0.51625E-06 240 0.786E-03 0.261E-03
DAV: 14 -0.115634232811E+03 -0.26105E-04 -0.25573E-06 192 0.574E-03 0.929E-04
DAV: 15 -0.115634254460E+03 -0.21649E-04 -0.15984E-06 208 0.373E-03 0.145E-03
DAV: 16 -0.115634268914E+03 -0.14454E-04 -0.71082E-07 208 0.255E-03 0.102E-03
DAV: 17 -0.115634278545E+03 -0.96307E-05 -0.60849E-07 192 0.239E-03
61 F= -.11563428E+03 E0= -.11563815E+03 d E =-.132176E+00 mag= -0.0000
trial-energy change: -0.132176 1 .order -0.132790 -0.211904 -0.053675
step: 0.4002(harm= 0.3969) dis= 0.05862 next Energy= -115.643652 (dE=-0.142E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115632390172E+03 0.18787E-02 -0.69482E+00 216 0.106E+01 0.614E-01
DAV: 2 -0.115643906140E+03 -0.11516E-01 -0.17161E-01 232 0.143E+00 0.380E-01
DAV: 3 -0.115642835009E+03 0.10711E-02 -0.45817E-03 288 0.309E-01 0.234E-01
DAV: 4 -0.115643589283E+03 -0.75427E-03 -0.57574E-03 256 0.329E-01 0.780E-02
DAV: 5 -0.115643535956E+03 0.53327E-04 -0.11807E-03 288 0.148E-01 0.424E-02
DAV: 6 -0.115643545946E+03 -0.99903E-05 -0.31795E-04 256 0.641E-02 0.191E-02
DAV: 7 -0.115643547457E+03 -0.15111E-05 -0.22789E-05 272 0.222E-02
62 F= -.11564355E+03 E0= -.11564742E+03 d E =-.141445E+00 mag= -0.0000
curvature: -1.69 expect dE=-0.744E+00 dE for cont linesearch -0.998E-08
trial: gam= 0.61010 g(F)= 0.439E+00 g(S)= 0.000E+00 ort =-0.190E-03 (trialstep = 0.317E+00)
search vector abs. value= 0.271E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115711661520E+03 -0.68116E-01 -0.23281E+01 208 0.194E+01 0.120E+00
DAV: 2 -0.115747503985E+03 -0.35842E-01 -0.56235E-01 264 0.265E+00 0.769E-01
DAV: 3 -0.115742577265E+03 0.49267E-02 -0.19096E-02 304 0.613E-01 0.461E-01
DAV: 4 -0.115744305843E+03 -0.17286E-02 -0.23035E-02 248 0.646E-01 0.166E-01
DAV: 5 -0.115744005676E+03 0.30017E-03 -0.43203E-03 288 0.274E-01 0.895E-02
DAV: 6 -0.115743993167E+03 0.12509E-04 -0.13271E-03 256 0.132E-01 0.366E-02
DAV: 7 -0.115744006315E+03 -0.13148E-04 -0.89117E-05 240 0.408E-02 0.201E-02
DAV: 8 -0.115744056913E+03 -0.50598E-04 -0.40830E-05 248 0.264E-02 0.117E-02
DAV: 9 -0.115744097929E+03 -0.41016E-04 -0.12331E-05 240 0.177E-02 0.544E-03
DAV: 10 -0.115744150774E+03 -0.52845E-04 -0.15560E-05 208 0.170E-02 0.504E-03
DAV: 11 -0.115744197328E+03 -0.46554E-04 -0.36848E-06 208 0.106E-02 0.386E-03
DAV: 12 -0.115744248551E+03 -0.51223E-04 -0.48053E-06 208 0.103E-02 0.170E-03
DAV: 13 -0.115744274363E+03 -0.25812E-04 -0.30921E-06 240 0.650E-03 0.112E-03
DAV: 14 -0.115744293306E+03 -0.18943E-04 -0.12376E-06 208 0.380E-03 0.121E-03
DAV: 15 -0.115744309431E+03 -0.16125E-04 -0.87877E-07 208 0.258E-03 0.968E-04
DAV: 16 -0.115744315293E+03 -0.58624E-05 -0.38871E-07 240 0.215E-03
63 F= -.11574432E+03 E0= -.11574820E+03 d E =-.100768E+00 mag= -0.0000
trial-energy change: -0.100768 1 .order -0.100799 -0.139215 -0.062384
step: 0.5746(harm= 0.5746) dis= 0.04873 next Energy= -115.769674 (dE=-0.126E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115748832938E+03 -0.45235E-02 -0.15325E+01 208 0.158E+01 0.968E-01
DAV: 2 -0.115771601356E+03 -0.22768E-01 -0.36374E-01 232 0.214E+00 0.615E-01
DAV: 3 -0.115768682304E+03 0.29191E-02 -0.12754E-02 304 0.499E-01 0.372E-01
DAV: 4 -0.115769927371E+03 -0.12451E-02 -0.15700E-02 256 0.541E-01 0.138E-01
DAV: 5 -0.115769691740E+03 0.23563E-03 -0.29531E-03 272 0.227E-01 0.803E-02
DAV: 6 -0.115769659200E+03 0.32540E-04 -0.10477E-03 232 0.119E-01 0.302E-02
DAV: 7 -0.115769663482E+03 -0.42817E-05 -0.68103E-05 240 0.366E-02
64 F= -.11576966E+03 E0= -.11577355E+03 d E =-.126116E+00 mag= 0.0000
curvature: -1.78 expect dE=-0.487E+00 dE for cont linesearch -0.356E-05
trial: gam= 0.57599 g(F)= 0.274E+00 g(S)= 0.000E+00 ort = 0.233E-02 (trialstep = 0.369E+00)
search vector abs. value= 0.118E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115830283738E+03 -0.60625E-01 -0.10971E+01 216 0.135E+01 0.898E-01
DAV: 2 -0.115845640153E+03 -0.15356E-01 -0.24657E-01 232 0.176E+00 0.529E-01
DAV: 3 -0.115843427584E+03 0.22126E-02 -0.84484E-03 272 0.413E-01 0.309E-01
DAV: 4 -0.115844340324E+03 -0.91274E-03 -0.10047E-02 240 0.435E-01 0.102E-01
DAV: 5 -0.115844250588E+03 0.89736E-04 -0.17800E-03 272 0.173E-01 0.643E-02
DAV: 6 -0.115844261342E+03 -0.10753E-04 -0.66764E-04 240 0.941E-02 0.264E-02
DAV: 7 -0.115844268512E+03 -0.71704E-05 -0.44154E-05 272 0.290E-02
65 F= -.11584427E+03 E0= -.11584815E+03 d E =-.746050E-01 mag= -0.0000
trial-energy change: -0.074605 1 .order -0.074453 -0.101503 -0.047403
step: 0.6916(harm= 0.6916) dis= 0.03679 next Energy= -115.864884 (dE=-0.952E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115854818338E+03 -0.10557E-01 -0.84341E+00 208 0.118E+01 0.787E-01
DAV: 2 -0.115866346858E+03 -0.11529E-01 -0.18786E-01 256 0.154E+00 0.464E-01
DAV: 3 -0.115864600737E+03 0.17461E-02 -0.63598E-03 256 0.361E-01 0.269E-01
DAV: 4 -0.115865293479E+03 -0.69274E-03 -0.79077E-03 240 0.382E-01 0.912E-02
DAV: 5 -0.115865222497E+03 0.70982E-04 -0.13617E-03 256 0.149E-01 0.582E-02
DAV: 6 -0.115865239250E+03 -0.16752E-04 -0.53411E-04 240 0.845E-02 0.233E-02
DAV: 7 -0.115865254532E+03 -0.15283E-04 -0.35396E-05 256 0.258E-02 0.140E-02
DAV: 8 -0.115865293004E+03 -0.38472E-04 -0.19208E-05 224 0.171E-02 0.590E-03
DAV: 9 -0.115865315828E+03 -0.22824E-04 -0.21485E-06 224 0.629E-03 0.474E-03
DAV: 10 -0.115865344897E+03 -0.29069E-04 -0.29351E-06 192 0.677E-03 0.196E-03
DAV: 11 -0.115865356960E+03 -0.12063E-04 -0.11759E-06 224 0.442E-03 0.139E-03
DAV: 12 -0.115865395359E+03 -0.38399E-04 -0.27426E-06 176 0.556E-03 0.240E-03
DAV: 13 -0.115865405412E+03 -0.10053E-04 -0.71113E-07 224 0.284E-03 0.195E-03
DAV: 14 -0.115865416590E+03 -0.11178E-04 -0.94263E-07 176 0.362E-03 0.499E-04
DAV: 15 -0.115865423521E+03 -0.69313E-05 -0.39790E-07 224 0.214E-03
66 F= -.11586542E+03 E0= -.11586930E+03 d E =-.957600E-01 mag= -0.0000
curvature: -1.48 expect dE=-0.447E+00 dE for cont linesearch -0.323E-05
trial: gam= 1.09686 g(F)= 0.302E+00 g(S)= 0.000E+00 ort = 0.160E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.172E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115917722121E+03 -0.52306E-01 -0.10372E+01 208 0.131E+01 0.876E-01
DAV: 2 -0.115930963675E+03 -0.13242E-01 -0.23002E-01 232 0.169E+00 0.517E-01
DAV: 3 -0.115928712360E+03 0.22513E-02 -0.85009E-03 272 0.421E-01 0.313E-01
DAV: 4 -0.115929380807E+03 -0.66845E-03 -0.79998E-03 232 0.390E-01 0.891E-02
DAV: 5 -0.115929395799E+03 -0.14992E-04 -0.15696E-03 256 0.162E-01 0.470E-02
DAV: 6 -0.115929428122E+03 -0.32323E-04 -0.41093E-04 256 0.715E-02 0.276E-02
DAV: 7 -0.115929425260E+03 0.28618E-05 -0.59832E-05 256 0.336E-02
67 F= -.11592943E+03 E0= -.11593330E+03 d E =-.640017E-01 mag= 0.0000
trial-energy change: -0.064002 1 .order -0.064078 -0.090079 -0.038076
step: 0.5129(harm= 0.5129) dis= 0.03573 next Energy= -115.943441 (dE=-0.780E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115937544445E+03 -0.81163E-02 -0.55699E+00 208 0.957E+00 0.640E-01
DAV: 2 -0.115944456900E+03 -0.69125E-02 -0.12233E-01 264 0.123E+00 0.377E-01
DAV: 3 -0.115943218758E+03 0.12381E-02 -0.42885E-03 248 0.301E-01 0.224E-01
DAV: 4 -0.115943662918E+03 -0.44416E-03 -0.41607E-03 248 0.278E-01 0.636E-02
DAV: 5 -0.115943682117E+03 -0.19199E-04 -0.80096E-04 240 0.116E-01 0.335E-02
DAV: 6 -0.115943710144E+03 -0.28027E-04 -0.21214E-04 256 0.507E-02 0.202E-02
DAV: 7 -0.115943714870E+03 -0.47261E-05 -0.28856E-05 240 0.233E-02
68 F= -.11594371E+03 E0= -.11594759E+03 d E =-.782913E-01 mag= 0.0000
curvature: -1.45 expect dE=-0.382E+00 dE for cont linesearch -0.869E-05
trial: gam= 0.87011 g(F)= 0.263E+00 g(S)= 0.000E+00 ort = 0.321E-02 (trialstep = 0.339E+00)
search vector abs. value= 0.157E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115983511188E+03 -0.39801E-01 -0.12198E+01 208 0.141E+01 0.886E-01
DAV: 2 -0.115999838239E+03 -0.16327E-01 -0.25153E-01 264 0.180E+00 0.558E-01
DAV: 3 -0.115997349468E+03 0.24888E-02 -0.90936E-03 256 0.423E-01 0.326E-01
DAV: 4 -0.115998212243E+03 -0.86277E-03 -0.98206E-03 240 0.416E-01 0.957E-02
DAV: 5 -0.115998134888E+03 0.77355E-04 -0.20510E-03 256 0.185E-01 0.509E-02
DAV: 6 -0.115998184027E+03 -0.49139E-04 -0.45720E-04 256 0.714E-02 0.282E-02
DAV: 7 -0.115998195385E+03 -0.11357E-04 -0.63458E-05 288 0.355E-02 0.164E-02
DAV: 8 -0.115998234669E+03 -0.39285E-04 -0.16272E-05 192 0.179E-02 0.825E-03
DAV: 9 -0.115998257751E+03 -0.23082E-04 -0.39946E-06 208 0.856E-03 0.484E-03
DAV: 10 -0.115998284142E+03 -0.26391E-04 -0.65089E-06 176 0.970E-03 0.177E-03
DAV: 11 -0.115998296575E+03 -0.12433E-04 -0.11236E-06 224 0.444E-03 0.143E-03
DAV: 12 -0.115998324470E+03 -0.27895E-04 -0.16530E-06 168 0.461E-03 0.808E-04
DAV: 13 -0.115998339870E+03 -0.15400E-04 -0.11235E-06 208 0.353E-03 0.720E-04
DAV: 14 -0.115998346752E+03 -0.68820E-05 -0.48160E-07 208 0.248E-03
69 F= -.11599835E+03 E0= -.11600222E+03 d E =-.546319E-01 mag= 0.0000
trial-energy change: -0.054632 1 .order -0.054535 -0.090224 -0.018845
step: 0.4291(harm= 0.4291) dis= 0.02715 next Energy= -116.000737 (dE=-0.570E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115999873917E+03 -0.15340E-02 -0.85109E-01 256 0.371E+00 0.229E-01
DAV: 2 -0.116000915682E+03 -0.10418E-02 -0.16913E-02 232 0.465E-01 0.145E-01
DAV: 3 -0.116000768172E+03 0.14751E-03 -0.60889E-04 232 0.111E-01 0.836E-02
DAV: 4 -0.116000862178E+03 -0.94006E-04 -0.62925E-04 232 0.106E-01 0.244E-02
DAV: 5 -0.116000856574E+03 0.56044E-05 -0.13354E-04 240 0.478E-02 0.132E-02
DAV: 6 -0.116000859968E+03 -0.33944E-05 -0.31412E-05 272 0.187E-02
70 F= -.11600086E+03 E0= -.11600473E+03 d E =-.571451E-01 mag= 0.0000
curvature: -1.27 expect dE=-0.122E+00 dE for cont linesearch -0.239E-08
trial: gam= 0.36833 g(F)= 0.964E-01 g(S)= 0.000E+00 ort = 0.544E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.310E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116023807039E+03 -0.22950E-01 -0.24051E+00 216 0.622E+00 0.383E-01
DAV: 2 -0.116026942996E+03 -0.31360E-02 -0.48564E-02 248 0.795E-01 0.254E-01
DAV: 3 -0.116026526625E+03 0.41637E-03 -0.18309E-03 288 0.185E-01 0.141E-01
DAV: 4 -0.116026771992E+03 -0.24537E-03 -0.14833E-03 232 0.154E-01 0.401E-02
DAV: 5 -0.116026758231E+03 0.13762E-04 -0.27601E-04 272 0.684E-02 0.202E-02
DAV: 6 -0.116026764113E+03 -0.58820E-05 -0.57286E-05 224 0.266E-02
71 F= -.11602676E+03 E0= -.11603064E+03 d E =-.259041E-01 mag= 0.0000
trial-energy change: -0.025904 1 .order -0.025901 -0.034463 -0.017340
step: 0.7193(harm= 0.7193) dis= 0.02335 next Energy= -116.035541 (dE=-0.347E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116032524911E+03 -0.57667E-02 -0.24662E+00 208 0.630E+00 0.389E-01
DAV: 2 -0.116035755893E+03 -0.32310E-02 -0.50091E-02 264 0.805E-01 0.257E-01
DAV: 3 -0.116035332752E+03 0.42314E-03 -0.18823E-03 248 0.188E-01 0.143E-01
DAV: 4 -0.116035585710E+03 -0.25296E-03 -0.14978E-03 232 0.154E-01 0.405E-02
DAV: 5 -0.116035577344E+03 0.83660E-05 -0.27532E-04 288 0.677E-02 0.205E-02
DAV: 6 -0.116035588594E+03 -0.11250E-04 -0.56793E-05 240 0.264E-02 0.988E-03
DAV: 7 -0.116035599621E+03 -0.11027E-04 -0.54399E-06 208 0.103E-02 0.604E-03
DAV: 8 -0.116035618566E+03 -0.18945E-04 -0.30521E-06 200 0.674E-03 0.300E-03
DAV: 9 -0.116035629598E+03 -0.11032E-04 -0.19491E-06 208 0.568E-03 0.139E-03
DAV: 10 -0.116035643269E+03 -0.13671E-04 -0.14675E-06 192 0.457E-03 0.160E-03
DAV: 11 -0.116035655673E+03 -0.12404E-04 -0.75118E-07 192 0.288E-03 0.139E-03
DAV: 12 -0.116035666205E+03 -0.10533E-04 -0.76081E-07 192 0.299E-03 0.516E-04
DAV: 13 -0.116035673256E+03 -0.70504E-05 -0.51437E-07 192 0.250E-03
72 F= -.11603567E+03 E0= -.11603955E+03 d E =-.348133E-01 mag= 0.0000
curvature: -1.16 expect dE=-0.141E+00 dE for cont linesearch -0.562E-06
trial: gam= 1.24263 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.388E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.601E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116055283546E+03 -0.19617E-01 -0.18887E+00 208 0.552E+00 0.333E-01
DAV: 2 -0.116057974034E+03 -0.26905E-02 -0.39794E-02 216 0.707E-01 0.209E-01
DAV: 3 -0.116057714085E+03 0.25995E-03 -0.12133E-03 272 0.153E-01 0.122E-01
DAV: 4 -0.116057878015E+03 -0.16393E-03 -0.11209E-03 240 0.141E-01 0.322E-02
DAV: 5 -0.116057868699E+03 0.93164E-05 -0.22404E-04 272 0.630E-02 0.184E-02
DAV: 6 -0.116057871741E+03 -0.30418E-05 -0.62661E-05 240 0.281E-02
73 F= -.11605787E+03 E0= -.11606175E+03 d E =-.221985E-01 mag= -0.0000
trial-energy change: -0.022198 1 .order -0.022209 -0.027088 -0.017331
step: 0.6148(harm= 0.6148) dis= 0.03372 next Energy= -116.073273 (dE=-0.376E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065281940E+03 -0.74132E-02 -0.59524E+00 208 0.980E+00 0.599E-01
DAV: 2 -0.116073983061E+03 -0.87011E-02 -0.12789E-01 248 0.127E+00 0.373E-01
DAV: 3 -0.116073093870E+03 0.88919E-03 -0.35734E-03 224 0.270E-01 0.218E-01
DAV: 4 -0.116073580185E+03 -0.48631E-03 -0.36028E-03 240 0.250E-01 0.590E-02
DAV: 5 -0.116073555702E+03 0.24483E-04 -0.70966E-04 256 0.112E-01 0.315E-02
DAV: 6 -0.116073568752E+03 -0.13050E-04 -0.18426E-04 240 0.479E-02 0.171E-02
DAV: 7 -0.116073571935E+03 -0.31832E-05 -0.26131E-05 240 0.219E-02
74 F= -.11607357E+03 E0= -.11607744E+03 d E =-.378987E-01 mag= -0.0000
curvature: -1.51 expect dE=-0.314E+00 dE for cont linesearch -0.909E-05
trial: gam= 1.68117 g(F)= 0.208E+00 g(S)= 0.000E+00 ort = 0.190E-02 (trialstep = 0.943E-01)
search vector abs. value= 0.191E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116090253291E+03 -0.16685E-01 -0.10813E+00 208 0.419E+00 0.246E-01
DAV: 2 -0.116091864879E+03 -0.16116E-02 -0.22381E-02 224 0.531E-01 0.150E-01
DAV: 3 -0.116091791080E+03 0.73799E-04 -0.56049E-04 256 0.102E-01 0.883E-02
DAV: 4 -0.116091889689E+03 -0.98609E-04 -0.54952E-04 240 0.100E-01 0.214E-02
DAV: 5 -0.116091891769E+03 -0.20801E-05 -0.10211E-04 272 0.415E-02 0.155E-02
DAV: 6 -0.116091895248E+03 -0.34789E-05 -0.35850E-05 224 0.222E-02
75 F= -.11609190E+03 E0= -.11609576E+03 d E =-.183233E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.018323 1 .order -0.018310 -0.019907 -0.016712
step: 0.3772(harm= 0.5876) dis= 0.03592 next Energy= -116.135588 (dE=-0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116112436192E+03 -0.20544E-01 -0.97019E+00 216 0.126E+01 0.745E-01
DAV: 2 -0.116127616308E+03 -0.15180E-01 -0.20603E-01 232 0.161E+00 0.454E-01
DAV: 3 -0.116126773926E+03 0.84238E-03 -0.51790E-03 248 0.316E-01 0.273E-01
DAV: 4 -0.116127433948E+03 -0.66002E-03 -0.56071E-03 240 0.318E-01 0.726E-02
DAV: 5 -0.116127399243E+03 0.34705E-04 -0.10366E-03 272 0.134E-01 0.483E-02
DAV: 6 -0.116127398181E+03 0.10629E-05 -0.40507E-04 224 0.742E-02 0.219E-02
DAV: 7 -0.116127404322E+03 -0.61418E-05 -0.41844E-05 256 0.283E-02
76 F= -.11612740E+03 E0= -.11613127E+03 d E =-.538324E-01 mag= -0.0000
curvature: -2.18 expect dE=-0.158E+00 dE for cont linesearch -0.631E-02
ZBRENT: increasing intervall
opt : 0.9430 next Energy= -116.111397 (dE=-0.378E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048800190E+03 0.78598E-01 -0.38554E+01 216 0.251E+01 0.154E+00
DAV: 2 -0.116115931803E+03 -0.67132E-01 -0.88828E-01 256 0.333E+00 0.928E-01
DAV: 3 -0.116110660327E+03 0.52715E-02 -0.23167E-02 248 0.671E-01 0.578E-01
DAV: 4 -0.116112451009E+03 -0.17907E-02 -0.27782E-02 248 0.699E-01 0.175E-01
DAV: 5 -0.116112180143E+03 0.27087E-03 -0.50199E-03 272 0.300E-01 0.104E-01
DAV: 6 -0.116112189932E+03 -0.97897E-05 -0.22428E-03 240 0.175E-01 0.473E-02
DAV: 7 -0.116112196265E+03 -0.63329E-05 -0.23711E-04 256 0.684E-02 0.237E-02
DAV: 8 -0.116112269905E+03 -0.73640E-04 -0.73725E-05 216 0.323E-02 0.121E-02
DAV: 9 -0.116112299427E+03 -0.29522E-04 -0.76195E-06 224 0.131E-02 0.836E-03
DAV: 10 -0.116112345686E+03 -0.46259E-04 -0.14230E-05 160 0.164E-02 0.270E-03
DAV: 11 -0.116112373124E+03 -0.27438E-04 -0.27719E-06 224 0.688E-03 0.217E-03
DAV: 12 -0.116112430339E+03 -0.57216E-04 -0.39422E-06 168 0.633E-03 0.177E-03
DAV: 13 -0.116112450393E+03 -0.20054E-04 -0.14797E-06 224 0.422E-03 0.119E-03
DAV: 14 -0.116112474052E+03 -0.23658E-04 -0.16282E-06 176 0.424E-03 0.925E-04
DAV: 15 -0.116112485163E+03 -0.11112E-04 -0.82117E-07 208 0.317E-03 0.843E-04
DAV: 16 -0.116112491731E+03 -0.65679E-05 -0.38639E-07 200 0.210E-03
77 F= -.11611249E+03 E0= -.11611636E+03 d E =-.389198E-01 mag= 0.0000
curvature: 5.52 expect dE= 0.210E+01 dE for cont linesearch 0.461E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5870 next Energy= -116.135214 (dE=-0.616E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116111813226E+03 0.67194E-03 -0.15300E+01 216 0.158E+01 0.902E-01
DAV: 2 -0.116135348770E+03 -0.23536E-01 -0.30668E-01 256 0.197E+00 0.558E-01
DAV: 3 -0.116134214866E+03 0.11339E-02 -0.61529E-03 256 0.350E-01 0.318E-01
DAV: 4 -0.116135103809E+03 -0.88894E-03 -0.62912E-03 240 0.338E-01 0.622E-02
DAV: 5 -0.116135135141E+03 -0.31332E-04 -0.11237E-03 304 0.135E-01 0.521E-02
DAV: 6 -0.116135121741E+03 0.13399E-04 -0.31764E-04 224 0.675E-02 0.244E-02
DAV: 7 -0.116135128775E+03 -0.70335E-05 -0.37942E-05 256 0.262E-02
78 F= -.11613513E+03 E0= -.11613900E+03 d E =-.615568E-01 mag= 0.0000
curvature: -0.94 expect dE=-0.110E+00 dE for cont linesearch -0.351E-06
trial: gam= 0.58306 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.848E-03 (trialstep = 0.193E+00)
search vector abs. value= 0.767E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116152083707E+03 -0.16962E-01 -0.18001E+00 208 0.542E+00 0.339E-01
DAV: 2 -0.116154748993E+03 -0.26653E-02 -0.38128E-02 232 0.694E-01 0.191E-01
DAV: 3 -0.116154676519E+03 0.72473E-04 -0.11208E-03 288 0.133E-01 0.111E-01
DAV: 4 -0.116154816907E+03 -0.14039E-03 -0.67938E-04 232 0.107E-01 0.231E-02
DAV: 5 -0.116154824506E+03 -0.75991E-05 -0.13522E-04 288 0.459E-02 0.150E-02
DAV: 6 -0.116154832357E+03 -0.78503E-05 -0.20320E-05 208 0.168E-02
79 F= -.11615483E+03 E0= -.11615870E+03 d E =-.197036E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.019704 1 .order -0.019686 -0.022495 -0.016877
step: 0.7713(harm= 0.7721) dis= 0.05511 next Energy= -116.180165 (dE=-0.450E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116153994810E+03 0.82970E-03 -0.16170E+01 208 0.162E+01 0.102E+00
DAV: 2 -0.116180183273E+03 -0.26188E-01 -0.35862E-01 248 0.213E+00 0.576E-01
DAV: 3 -0.116178714693E+03 0.14686E-02 -0.10606E-02 272 0.413E-01 0.339E-01
DAV: 4 -0.116179558117E+03 -0.84342E-03 -0.71558E-03 232 0.346E-01 0.800E-02
DAV: 5 -0.116179552584E+03 0.55332E-05 -0.14029E-03 288 0.149E-01 0.488E-02
DAV: 6 -0.116179576074E+03 -0.23490E-04 -0.24942E-04 240 0.582E-02 0.256E-02
DAV: 7 -0.116179597819E+03 -0.21746E-04 -0.29524E-05 256 0.246E-02 0.140E-02
DAV: 8 -0.116179642462E+03 -0.44643E-04 -0.12692E-05 176 0.152E-02 0.488E-03
DAV: 9 -0.116179669046E+03 -0.26584E-04 -0.37114E-06 224 0.841E-03 0.293E-03
DAV: 10 -0.116179701104E+03 -0.32059E-04 -0.35969E-06 176 0.739E-03 0.185E-03
DAV: 11 -0.116179736166E+03 -0.35061E-04 -0.28556E-06 208 0.570E-03 0.220E-03
DAV: 12 -0.116179754891E+03 -0.18725E-04 -0.13534E-06 208 0.417E-03 0.135E-03
DAV: 13 -0.116179773036E+03 -0.18145E-04 -0.15888E-06 192 0.428E-03 0.540E-04
DAV: 14 -0.116179783826E+03 -0.10790E-04 -0.87864E-07 208 0.311E-03 0.686E-04
DAV: 15 -0.116179790704E+03 -0.68778E-05 -0.39742E-07 192 0.176E-03
80 F= -.11617979E+03 E0= -.11618366E+03 d E =-.446619E-01 mag= 0.0000
curvature: -2.54 expect dE=-0.376E+00 dE for cont linesearch -0.381E-05
trial: gam= 1.26952 g(F)= 0.148E+00 g(S)= 0.000E+00 ort =-0.107E-02 (trialstep = 0.171E+00)
search vector abs. value= 0.138E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116196261087E+03 -0.16477E-01 -0.26909E+00 208 0.658E+00 0.378E-01
DAV: 2 -0.116199960377E+03 -0.36993E-02 -0.55174E-02 232 0.829E-01 0.237E-01
DAV: 3 -0.116199743095E+03 0.21728E-03 -0.16710E-03 256 0.170E-01 0.140E-01
DAV: 4 -0.116199989679E+03 -0.24658E-03 -0.13141E-03 240 0.148E-01 0.351E-02
DAV: 5 -0.116199983005E+03 0.66735E-05 -0.27008E-04 272 0.669E-02 0.189E-02
DAV: 6 -0.116199986968E+03 -0.39624E-05 -0.65387E-05 240 0.286E-02
81 F= -.11619999E+03 E0= -.11620386E+03 d E =-.201963E-01 mag= 0.0000
trial-energy change: -0.020196 1 .order -0.020246 -0.025161 -0.015331
step: 0.4622(harm= 0.4383) dis= 0.04784 next Energy= -116.212765 (dE=-0.330E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116201229057E+03 -0.12461E-02 -0.77611E+00 208 0.112E+01 0.650E-01
DAV: 2 -0.116212461484E+03 -0.11232E-01 -0.16219E-01 248 0.142E+00 0.405E-01
DAV: 3 -0.116211546210E+03 0.91527E-03 -0.44592E-03 256 0.285E-01 0.241E-01
DAV: 4 -0.116212132619E+03 -0.58641E-03 -0.39048E-03 224 0.252E-01 0.622E-02
DAV: 5 -0.116212122074E+03 0.10545E-04 -0.79168E-04 256 0.116E-01 0.306E-02
DAV: 6 -0.116212141045E+03 -0.18972E-04 -0.17180E-04 256 0.464E-02 0.179E-02
DAV: 7 -0.116212148173E+03 -0.71274E-05 -0.27422E-05 240 0.225E-02
82 F= -.11621215E+03 E0= -.11621602E+03 d E =-.323575E-01 mag= 0.0000
curvature: -2.04 expect dE=-0.377E+00 dE for cont linesearch -0.264E-04
trial: gam= 1.22871 g(F)= 0.184E+00 g(S)= 0.000E+00 ort =-0.423E-02 (trialstep = 0.140E+00)
search vector abs. value= 0.226E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116230490411E+03 -0.18349E-01 -0.30567E+00 208 0.704E+00 0.414E-01
DAV: 2 -0.116235018887E+03 -0.45285E-02 -0.62943E-02 232 0.890E-01 0.242E-01
DAV: 3 -0.116234866396E+03 0.15249E-03 -0.15816E-03 272 0.175E-01 0.144E-01
DAV: 4 -0.116235182984E+03 -0.31659E-03 -0.14940E-03 224 0.169E-01 0.355E-02
DAV: 5 -0.116235186546E+03 -0.35616E-05 -0.28316E-04 288 0.690E-02 0.258E-02
DAV: 6 -0.116235191649E+03 -0.51035E-05 -0.94097E-05 224 0.354E-02
83 F= -.11623519E+03 E0= -.11623906E+03 d E =-.230435E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.023043 1 .order -0.023078 -0.025133 -0.021022
step: 0.5611(harm= 0.8577) dis= 0.07904 next Energy= -116.288982 (dE=-0.768E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116235748805E+03 -0.56226E-03 -0.27445E+01 208 0.211E+01 0.127E+00
DAV: 2 -0.116281235414E+03 -0.45487E-01 -0.60339E-01 256 0.274E+00 0.748E-01
DAV: 3 -0.116278331432E+03 0.29040E-02 -0.15560E-02 272 0.556E-01 0.457E-01
DAV: 4 -0.116279989540E+03 -0.16581E-02 -0.17111E-02 240 0.564E-01 0.132E-01
DAV: 5 -0.116279861175E+03 0.12836E-03 -0.31013E-03 288 0.233E-01 0.829E-02
DAV: 6 -0.116279861356E+03 -0.18056E-06 -0.11788E-03 240 0.124E-01 0.363E-02
DAV: 7 -0.116279870819E+03 -0.94635E-05 -0.11764E-04 256 0.466E-02 0.216E-02
DAV: 8 -0.116279925773E+03 -0.54954E-04 -0.33509E-05 224 0.233E-02 0.864E-03
DAV: 9 -0.116279954400E+03 -0.28627E-04 -0.50801E-06 208 0.104E-02 0.610E-03
DAV: 10 -0.116279999081E+03 -0.44681E-04 -0.73063E-06 168 0.117E-02 0.226E-03
DAV: 11 -0.116280053432E+03 -0.54351E-04 -0.63975E-06 208 0.107E-02 0.440E-03
DAV: 12 -0.116280089313E+03 -0.35881E-04 -0.27054E-06 192 0.681E-03 0.367E-03
DAV: 13 -0.116280115637E+03 -0.26324E-04 -0.39849E-06 192 0.783E-03 0.989E-04
DAV: 14 -0.116280127084E+03 -0.11446E-04 -0.11857E-06 224 0.396E-03 0.100E-03
DAV: 15 -0.116280139308E+03 -0.12225E-04 -0.63200E-07 176 0.226E-03 0.104E-03
DAV: 16 -0.116280145573E+03 -0.62651E-05 -0.28105E-07 224 0.177E-03
84 F= -.11628015E+03 E0= -.11628402E+03 d E =-.679974E-01 mag= -0.0000
curvature: -4.48 expect dE=-0.405E+00 dE for cont linesearch -0.833E-02
ZBRENT: increasing intervall
opt : 1.4028 next Energy= -116.263089 (dE=-0.509E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116068518186E+03 0.21162E+00 -0.10890E+02 216 0.419E+01 0.268E+00
DAV: 2 -0.116283590209E+03 -0.21507E+00 -0.28081E+00 232 0.586E+00 0.159E+00
DAV: 3 -0.116264544604E+03 0.19046E-01 -0.76038E-02 272 0.124E+00 0.100E+00
DAV: 4 -0.116268076935E+03 -0.35323E-02 -0.98010E-02 256 0.132E+00 0.345E-01
DAV: 5 -0.116266858553E+03 0.12184E-02 -0.17022E-02 288 0.545E-01 0.186E-01
DAV: 6 -0.116266894611E+03 -0.36058E-04 -0.69202E-03 224 0.300E-01 0.766E-02
DAV: 7 -0.116266879803E+03 0.14808E-04 -0.67978E-04 272 0.111E-01 0.415E-02
DAV: 8 -0.116266993858E+03 -0.11405E-03 -0.15317E-04 224 0.474E-02 0.195E-02
DAV: 9 -0.116267053716E+03 -0.59859E-04 -0.18563E-05 240 0.200E-02 0.137E-02
DAV: 10 -0.116267133488E+03 -0.79772E-04 -0.34131E-05 224 0.226E-02 0.451E-03
DAV: 11 -0.116267207844E+03 -0.74356E-04 -0.46085E-06 208 0.974E-03 0.427E-03
DAV: 12 -0.116267319874E+03 -0.11203E-03 -0.89209E-06 168 0.121E-02 0.507E-03
DAV: 13 -0.116267371937E+03 -0.52063E-04 -0.59777E-06 224 0.933E-03 0.309E-03
DAV: 14 -0.116267407178E+03 -0.35240E-04 -0.33080E-06 192 0.690E-03 0.134E-03
DAV: 15 -0.116267429942E+03 -0.22765E-04 -0.14676E-06 224 0.411E-03 0.138E-03
DAV: 16 -0.116267452707E+03 -0.22764E-04 -0.10635E-06 192 0.308E-03 0.126E-03
DAV: 17 -0.116267461861E+03 -0.91539E-05 -0.46517E-07 224 0.244E-03
85 F= -.11626746E+03 E0= -.11627133E+03 d E =-.553137E-01 mag= 0.0000
curvature: 9.18 expect dE= 0.375E+01 dE for cont linesearch 0.355E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9057 next Energy= -116.291311 (dE=-0.792E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116232396490E+03 0.35056E-01 -0.38297E+01 208 0.249E+01 0.142E+00
DAV: 2 -0.116291409218E+03 -0.59013E-01 -0.76249E-01 240 0.311E+00 0.846E-01
DAV: 3 -0.116289071461E+03 0.23378E-02 -0.17550E-02 256 0.569E-01 0.487E-01
DAV: 4 -0.116290676750E+03 -0.16053E-02 -0.13368E-02 240 0.517E-01 0.842E-02
DAV: 5 -0.116290821949E+03 -0.14520E-03 -0.28025E-03 288 0.208E-01 0.800E-02
DAV: 6 -0.116290778874E+03 0.43075E-04 -0.47758E-04 240 0.816E-02 0.420E-02
DAV: 7 -0.116290787987E+03 -0.91127E-05 -0.57784E-05 224 0.332E-02
86 F= -.11629079E+03 E0= -.11629466E+03 d E =-.786398E-01 mag= 0.0000
curvature: -2.89 expect dE=-0.454E+00 dE for cont linesearch -0.438E-05
trial: gam= 0.80056 g(F)= 0.157E+00 g(S)= 0.000E+00 ort =-0.185E-02 (trialstep = 0.293E+00)
search vector abs. value= 0.160E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116305919069E+03 -0.15140E-01 -0.98672E+00 208 0.126E+01 0.808E-01
DAV: 2 -0.116322632992E+03 -0.16714E-01 -0.22212E-01 232 0.167E+00 0.442E-01
DAV: 3 -0.116321585496E+03 0.10475E-02 -0.59673E-03 272 0.333E-01 0.264E-01
DAV: 4 -0.116322126492E+03 -0.54100E-03 -0.54723E-03 216 0.307E-01 0.721E-02
DAV: 5 -0.116322092235E+03 0.34257E-04 -0.11843E-03 304 0.149E-01 0.428E-02
DAV: 6 -0.116322117724E+03 -0.25490E-04 -0.27351E-04 224 0.602E-02 0.236E-02
DAV: 7 -0.116322125150E+03 -0.74260E-05 -0.30765E-05 256 0.256E-02
87 F= -.11632213E+03 E0= -.11632600E+03 d E =-.313372E-01 mag= 0.0000
trial-energy change: -0.031337 1 .order -0.031172 -0.045730 -0.016613
step: 0.4524(harm= 0.4607) dis= 0.05526 next Energy= -116.326654 (dE=-0.359E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116322076166E+03 0.41558E-04 -0.29038E+00 208 0.685E+00 0.439E-01
DAV: 2 -0.116326905960E+03 -0.48298E-02 -0.64816E-02 216 0.903E-01 0.237E-01
DAV: 3 -0.116326615852E+03 0.29011E-03 -0.16937E-03 288 0.177E-01 0.142E-01
DAV: 4 -0.116326802991E+03 -0.18714E-03 -0.15224E-03 216 0.164E-01 0.370E-02
DAV: 5 -0.116326803677E+03 -0.68593E-06 -0.32502E-04 304 0.778E-02 0.235E-02
DAV: 6 -0.116326818171E+03 -0.14494E-04 -0.84455E-05 224 0.340E-02 0.131E-02
DAV: 7 -0.116326825150E+03 -0.69783E-05 -0.89775E-06 224 0.146E-02
88 F= -.11632683E+03 E0= -.11633070E+03 d E =-.360372E-01 mag= 0.0000
curvature: -2.36 expect dE=-0.279E+00 dE for cont linesearch -0.534E-05
trial: gam= 0.76017 g(F)= 0.118E+00 g(S)= 0.000E+00 ort = 0.190E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.105E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116335323018E+03 -0.85048E-02 -0.81072E+00 208 0.115E+01 0.743E-01
DAV: 2 -0.116349189071E+03 -0.13866E-01 -0.18765E-01 232 0.155E+00 0.401E-01
DAV: 3 -0.116348187094E+03 0.10020E-02 -0.48353E-03 272 0.306E-01 0.245E-01
DAV: 4 -0.116348666518E+03 -0.47942E-03 -0.46614E-03 256 0.295E-01 0.618E-02
DAV: 5 -0.116348678954E+03 -0.12436E-04 -0.98214E-04 272 0.134E-01 0.426E-02
DAV: 6 -0.116348699677E+03 -0.20723E-04 -0.29309E-04 240 0.649E-02 0.242E-02
DAV: 7 -0.116348701469E+03 -0.17926E-05 -0.36200E-05 272 0.294E-02
89 F= -.11634870E+03 E0= -.11635258E+03 d E =-.218763E-01 mag= -0.0000
trial-energy change: -0.021876 1 .order -0.021992 -0.038911 -0.005072
step: 0.3751(harm= 0.3739) dis= 0.03575 next Energy= -116.349090 (dE=-0.223E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116348807318E+03 -0.10764E-03 -0.19165E-01 208 0.177E+00 0.117E-01
DAV: 2 -0.116349128836E+03 -0.32152E-03 -0.43849E-03 240 0.238E-01 0.607E-02
DAV: 3 -0.116349117113E+03 0.11722E-04 -0.11765E-04 288 0.469E-02 0.363E-02
DAV: 4 -0.116349144813E+03 -0.27699E-04 -0.99612E-05 240 0.445E-02 0.863E-03
DAV: 5 -0.116349152770E+03 -0.79570E-05 -0.19617E-05 224 0.190E-02
90 F= -.11634915E+03 E0= -.11635303E+03 d E =-.223276E-01 mag= 0.0000
curvature: -1.63 expect dE=-0.116E+00 dE for cont linesearch -0.221E-06
trial: gam= 0.63150 g(F)= 0.710E-01 g(S)= 0.000E+00 ort =-0.376E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.488E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116362926615E+03 -0.13782E-01 -0.33889E+00 208 0.738E+00 0.443E-01
DAV: 2 -0.116367876591E+03 -0.49500E-02 -0.66879E-02 232 0.919E-01 0.250E-01
DAV: 3 -0.116367702963E+03 0.17363E-03 -0.17745E-03 256 0.178E-01 0.139E-01
DAV: 4 -0.116367898315E+03 -0.19535E-03 -0.11337E-03 240 0.159E-01 0.264E-02
DAV: 5 -0.116367919145E+03 -0.20829E-04 -0.28080E-04 288 0.639E-02 0.244E-02
DAV: 6 -0.116367916161E+03 0.29842E-05 -0.32072E-05 224 0.229E-02
91 F= -.11636792E+03 E0= -.11637179E+03 d E =-.187634E-01 mag= -0.0000
trial-energy change: -0.018763 1 .order -0.018813 -0.023713 -0.013914
step: 0.8511(harm= 0.8110) dis= 0.05339 next Energy= -116.378443 (dE=-0.293E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116365590010E+03 0.23291E-02 -0.80254E+00 208 0.114E+01 0.686E-01
DAV: 2 -0.116377450064E+03 -0.11860E-01 -0.16091E-01 256 0.142E+00 0.387E-01
DAV: 3 -0.116376960012E+03 0.49005E-03 -0.43446E-03 272 0.278E-01 0.217E-01
DAV: 4 -0.116377371123E+03 -0.41111E-03 -0.29821E-03 240 0.257E-01 0.437E-02
DAV: 5 -0.116377425898E+03 -0.54775E-04 -0.71444E-04 272 0.103E-01 0.397E-02
DAV: 6 -0.116377426088E+03 -0.19085E-06 -0.91760E-05 240 0.377E-02
92 F= -.11637743E+03 E0= -.11638130E+03 d E =-.282733E-01 mag= -0.0000
curvature: -2.78 expect dE=-0.175E+00 dE for cont linesearch -0.630E-04
trial: gam= 0.91266 g(F)= 0.631E-01 g(S)= 0.000E+00 ort =-0.333E-02 (trialstep = 0.438E+00)
search vector abs. value= 0.464E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116385628560E+03 -0.82027E-02 -0.46849E+00 208 0.862E+00 0.535E-01
DAV: 2 -0.116392380901E+03 -0.67523E-02 -0.96660E-02 288 0.110E+00 0.335E-01
DAV: 3 -0.116391819968E+03 0.56093E-03 -0.30018E-03 272 0.241E-01 0.184E-01
DAV: 4 -0.116392326772E+03 -0.50680E-03 -0.21087E-03 240 0.187E-01 0.505E-02
DAV: 5 -0.116392355271E+03 -0.28499E-04 -0.41248E-04 288 0.918E-02 0.219E-02
DAV: 6 -0.116392383500E+03 -0.28229E-04 -0.79915E-05 240 0.322E-02 0.141E-02
DAV: 7 -0.116392399751E+03 -0.16250E-04 -0.10087E-05 208 0.164E-02 0.728E-03
DAV: 8 -0.116392435638E+03 -0.35888E-04 -0.12265E-05 192 0.144E-02 0.546E-03
DAV: 9 -0.116392450935E+03 -0.15297E-04 -0.32156E-06 224 0.909E-03 0.217E-03
DAV: 10 -0.116392467343E+03 -0.16408E-04 -0.27397E-06 176 0.630E-03 0.177E-03
DAV: 11 -0.116392486795E+03 -0.19452E-04 -0.79559E-07 192 0.354E-03 0.117E-03
DAV: 12 -0.116392503838E+03 -0.17043E-04 -0.94301E-07 176 0.336E-03 0.651E-04
DAV: 13 -0.116392514198E+03 -0.10360E-04 -0.64949E-07 224 0.295E-03 0.455E-04
DAV: 14 -0.116392519709E+03 -0.55107E-05 -0.34504E-07 192 0.194E-03
93 F= -.11639252E+03 E0= -.11639639E+03 d E =-.150936E-01 mag= 0.0000
trial-energy change: -0.015094 1 .order -0.014740 -0.026323 -0.003158
step: 0.4925(harm= 0.4981) dis= 0.02803 next Energy= -116.392715 (dE=-0.153E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116392636615E+03 -0.12242E-03 -0.71467E-02 240 0.106E+00 0.655E-02
DAV: 2 -0.116392732324E+03 -0.95709E-04 -0.14530E-03 272 0.135E-01 0.410E-02
DAV: 3 -0.116392726992E+03 0.53325E-05 -0.44259E-05 272 0.291E-02
94 F= -.11639273E+03 E0= -.11639660E+03 d E =-.153009E-01 mag= 0.0000
curvature: -1.91 expect dE=-0.122E+00 dE for cont linesearch -0.120E-05
trial: gam= 0.93148 g(F)= 0.643E-01 g(S)= 0.000E+00 ort = 0.541E-03 (trialstep = 0.445E+00)
search vector abs. value= 0.467E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116397906108E+03 -0.51738E-02 -0.45013E+00 208 0.845E+00 0.599E-01
DAV: 2 -0.116405027404E+03 -0.71213E-02 -0.10154E-01 240 0.114E+00 0.359E-01
DAV: 3 -0.116404228517E+03 0.79889E-03 -0.39694E-03 272 0.294E-01 0.205E-01
DAV: 4 -0.116404516012E+03 -0.28750E-03 -0.29690E-03 240 0.228E-01 0.637E-02
DAV: 5 -0.116404464981E+03 0.51032E-04 -0.63106E-04 304 0.128E-01 0.315E-02
DAV: 6 -0.116404478187E+03 -0.13206E-04 -0.18501E-04 240 0.524E-02 0.188E-02
DAV: 7 -0.116404478358E+03 -0.17122E-06 -0.25632E-05 256 0.244E-02
95 F= -.11640448E+03 E0= -.11640835E+03 d E =-.117514E-01 mag= 0.0000
trial-energy change: -0.011751 1 .order -0.011965 -0.028847 0.004918
step: 0.3784(harm= 0.3805) dis= 0.01846 next Energy= -116.404849 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116404703964E+03 -0.22578E-03 -0.10211E-01 224 0.127E+00 0.875E-02
DAV: 2 -0.116404877136E+03 -0.17317E-03 -0.22595E-03 256 0.170E-01 0.547E-02
DAV: 3 -0.116404871960E+03 0.51763E-05 -0.96983E-05 240 0.469E-02
96 F= -.11640487E+03 E0= -.11640875E+03 d E =-.121450E-01 mag= 0.0000
curvature: -1.37 expect dE=-0.322E-01 dE for cont linesearch -0.562E-07
trial: gam= 0.41516 g(F)= 0.235E-01 g(S)= 0.000E+00 ort = 0.138E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116410767320E+03 -0.58902E-02 -0.91141E-01 208 0.377E+00 0.251E-01
DAV: 2 -0.116411994384E+03 -0.12271E-02 -0.17464E-02 256 0.482E-01 0.156E-01
DAV: 3 -0.116411861043E+03 0.13334E-03 -0.76388E-04 240 0.122E-01 0.810E-02
DAV: 4 -0.116411923575E+03 -0.62532E-04 -0.38377E-04 256 0.765E-02 0.225E-02
DAV: 5 -0.116411919401E+03 0.41744E-05 -0.75782E-05 272 0.463E-02
97 F= -.11641192E+03 E0= -.11641580E+03 d E =-.704744E-02 mag= 0.0000
trial-energy change: -0.007047 1 .order -0.007019 -0.010168 -0.003871
step: 0.6975(harm= 0.6975) dis= 0.01318 next Energy= -116.413081 (dE=-0.821E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116412672547E+03 -0.74897E-03 -0.34272E-01 224 0.231E+00 0.157E-01
DAV: 2 -0.116413118687E+03 -0.44614E-03 -0.65397E-03 256 0.295E-01 0.960E-02
DAV: 3 -0.116413070021E+03 0.48666E-04 -0.28323E-04 256 0.731E-02 0.492E-02
DAV: 4 -0.116413086866E+03 -0.16845E-04 -0.13237E-04 256 0.448E-02 0.132E-02
DAV: 5 -0.116413088306E+03 -0.14400E-05 -0.26598E-05 256 0.277E-02
98 F= -.11641309E+03 E0= -.11641697E+03 d E =-.821635E-02 mag= 0.0000
curvature: -1.54 expect dE=-0.339E-01 dE for cont linesearch -0.227E-07
trial: gam= 0.92696 g(F)= 0.220E-01 g(S)= 0.000E+00 ort =-0.391E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116419612009E+03 -0.65251E-02 -0.91719E-01 208 0.377E+00 0.251E-01
DAV: 2 -0.116420676325E+03 -0.10643E-02 -0.16199E-02 248 0.453E-01 0.158E-01
DAV: 3 -0.116420591298E+03 0.85027E-04 -0.66145E-04 288 0.953E-02 0.768E-02
DAV: 4 -0.116420657797E+03 -0.66499E-04 -0.27089E-04 240 0.616E-02 0.171E-02
DAV: 5 -0.116420661077E+03 -0.32792E-05 -0.42280E-05 288 0.279E-02
99 F= -.11642066E+03 E0= -.11642454E+03 d E =-.757277E-02 mag= 0.0000
trial-energy change: -0.007573 1 .order -0.007547 -0.009943 -0.005151
step: 0.9412(harm= 0.9412) dis= 0.02037 next Energy= -116.423403 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116422202406E+03 -0.15446E-02 -0.10607E+00 208 0.405E+00 0.270E-01
DAV: 2 -0.116423433364E+03 -0.12310E-02 -0.18753E-02 272 0.487E-01 0.169E-01
DAV: 3 -0.116423331108E+03 0.10226E-03 -0.75720E-04 288 0.102E-01 0.824E-02
DAV: 4 -0.116423400171E+03 -0.69063E-04 -0.30808E-04 224 0.651E-02 0.182E-02
DAV: 5 -0.116423402734E+03 -0.25625E-05 -0.48476E-05 288 0.299E-02
100 F= -.11642340E+03 E0= -.11642728E+03 d E =-.103144E-01 mag= 0.0000
curvature: -2.39 expect dE=-0.963E-01 dE for cont linesearch -0.244E-06
trial: gam= 1.81900 g(F)= 0.403E-01 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.150E+00)
search vector abs. value= 0.408E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116427791838E+03 -0.43917E-02 -0.39578E-01 208 0.250E+00 0.163E-01
DAV: 2 -0.116428330237E+03 -0.53840E-03 -0.75656E-03 288 0.305E-01 0.103E-01
DAV: 3 -0.116428300505E+03 0.29732E-04 -0.20048E-04 256 0.562E-02 0.516E-02
DAV: 4 -0.116428343176E+03 -0.42671E-04 -0.11703E-04 256 0.405E-02 0.999E-03
DAV: 5 -0.116428350155E+03 -0.69789E-05 -0.19350E-05 240 0.202E-02
101 F= -.11642835E+03 E0= -.11643223E+03 d E =-.494742E-02 mag= -0.0000
trial-energy change: -0.004947 1 .order -0.004911 -0.006022 -0.003799
step: 0.4073(harm= 0.4073) dis= 0.01760 next Energy= -116.431561 (dE=-0.816E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116430182908E+03 -0.18397E-02 -0.11576E+00 208 0.428E+00 0.279E-01
DAV: 2 -0.116431732062E+03 -0.15492E-02 -0.21880E-02 256 0.522E-01 0.175E-01
DAV: 3 -0.116431624548E+03 0.10751E-03 -0.68060E-04 272 0.100E-01 0.898E-02
DAV: 4 -0.116431712153E+03 -0.87605E-04 -0.36229E-04 256 0.721E-02 0.172E-02
DAV: 5 -0.116431714337E+03 -0.21839E-05 -0.61060E-05 288 0.351E-02
102 F= -.11643171E+03 E0= -.11643559E+03 d E =-.831160E-02 mag= -0.0000
curvature: -2.08 expect dE=-0.564E-01 dE for cont linesearch -0.440E-05
trial: gam= 0.64962 g(F)= 0.272E-01 g(S)= 0.000E+00 ort = 0.931E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.201E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116435683887E+03 -0.39717E-02 -0.47382E-01 224 0.275E+00 0.182E-01
DAV: 2 -0.116436381989E+03 -0.69810E-03 -0.95495E-03 272 0.350E-01 0.105E-01
DAV: 3 -0.116436312905E+03 0.69084E-04 -0.26549E-04 272 0.756E-02 0.581E-02
DAV: 4 -0.116436349687E+03 -0.36782E-04 -0.24520E-04 240 0.673E-02 0.144E-02
DAV: 5 -0.116436349859E+03 -0.17186E-06 -0.50668E-05 272 0.311E-02
103 F= -.11643635E+03 E0= -.11644023E+03 d E =-.463552E-02 mag= -0.0000
trial-energy change: -0.004636 1 .order -0.004631 -0.005604 -0.003659
step: 0.5812(harm= 0.5812) dis= 0.01645 next Energy= -116.439788 (dE=-0.807E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116437424606E+03 -0.10749E-02 -0.16776E+00 208 0.518E+00 0.343E-01
DAV: 2 -0.116439894625E+03 -0.24700E-02 -0.33723E-02 256 0.660E-01 0.196E-01
DAV: 3 -0.116439634762E+03 0.25986E-03 -0.10382E-03 256 0.145E-01 0.111E-01
DAV: 4 -0.116439717823E+03 -0.83061E-04 -0.91653E-04 240 0.133E-01 0.281E-02
DAV: 5 -0.116439709147E+03 0.86764E-05 -0.20326E-04 304 0.623E-02 0.201E-02
DAV: 6 -0.116439705576E+03 0.35709E-05 -0.58271E-05 240 0.292E-02
104 F= -.11643971E+03 E0= -.11644359E+03 d E =-.799124E-02 mag= 0.0000
curvature: -2.10 expect dE=-0.425E-01 dE for cont linesearch -0.806E-07
trial: gam= 0.78641 g(F)= 0.202E-01 g(S)= 0.000E+00 ort =-0.878E-04 (trialstep = 0.278E+00)
search vector abs. value= 0.144E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116443498017E+03 -0.37889E-02 -0.68082E-01 208 0.328E+00 0.200E-01
DAV: 2 -0.116444408606E+03 -0.91059E-03 -0.12599E-02 256 0.405E-01 0.121E-01
DAV: 3 -0.116444358297E+03 0.50309E-04 -0.35650E-04 256 0.796E-02 0.673E-02
DAV: 4 -0.116444409858E+03 -0.51561E-04 -0.26171E-04 224 0.709E-02 0.116E-02
DAV: 5 -0.116444416464E+03 -0.66063E-05 -0.57169E-05 272 0.302E-02
105 F= -.11644442E+03 E0= -.11644830E+03 d E =-.471089E-02 mag= 0.0000
trial-energy change: -0.004711 1 .order -0.004671 -0.005598 -0.003744
step: 0.6998(harm= 0.8381) dis= 0.01628 next Energy= -116.447405 (dE=-0.770E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116445923596E+03 -0.15137E-02 -0.15749E+00 208 0.499E+00 0.304E-01
DAV: 2 -0.116448066032E+03 -0.21424E-02 -0.29424E-02 240 0.619E-01 0.184E-01
DAV: 3 -0.116447924409E+03 0.14162E-03 -0.83061E-04 272 0.123E-01 0.103E-01
DAV: 4 -0.116448015415E+03 -0.91006E-04 -0.63865E-04 240 0.111E-01 0.190E-02
DAV: 5 -0.116448019701E+03 -0.42858E-05 -0.13726E-04 272 0.470E-02 0.155E-02
DAV: 6 -0.116448020954E+03 -0.12527E-05 -0.24232E-05 224 0.190E-02
106 F= -.11644802E+03 E0= -.11645191E+03 d E =-.831538E-02 mag= 0.0000
curvature: -2.82 expect dE=-0.560E-01 dE for cont linesearch -0.252E-03
trial: gam= 0.77038 g(F)= 0.199E-01 g(S)= 0.000E+00 ort = 0.360E-02 (trialstep = 0.362E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116452868264E+03 -0.48486E-02 -0.75994E-01 208 0.347E+00 0.225E-01
DAV: 2 -0.116453869669E+03 -0.10014E-02 -0.15802E-02 272 0.440E-01 0.140E-01
DAV: 3 -0.116453778882E+03 0.90786E-04 -0.75483E-04 256 0.104E-01 0.725E-02
DAV: 4 -0.116453836035E+03 -0.57152E-04 -0.17874E-04 240 0.547E-02 0.219E-02
DAV: 5 -0.116453850987E+03 -0.14953E-04 -0.22311E-05 224 0.179E-02 0.671E-03
DAV: 6 -0.116453855933E+03 -0.49457E-05 -0.35526E-06 224 0.863E-03
107 F= -.11645386E+03 E0= -.11645774E+03 d E =-.583498E-02 mag= 0.0000
trial-energy change: -0.005835 1 .order -0.005809 -0.008208 -0.003409
step: 0.6192(harm= 0.6192) dis= 0.01289 next Energy= -116.455041 (dE=-0.702E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116454598038E+03 -0.74705E-03 -0.38353E-01 224 0.247E+00 0.159E-01
DAV: 2 -0.116455095498E+03 -0.49746E-03 -0.79429E-03 288 0.313E-01 0.988E-02
DAV: 3 -0.116455045071E+03 0.50427E-04 -0.38221E-04 288 0.743E-02 0.511E-02
DAV: 4 -0.116455069010E+03 -0.23939E-04 -0.92771E-05 256 0.393E-02 0.155E-02
DAV: 5 -0.116455074374E+03 -0.53639E-05 -0.99733E-06 224 0.124E-02
108 F= -.11645507E+03 E0= -.11645896E+03 d E =-.705342E-02 mag= 0.0000
curvature: -1.52 expect dE=-0.417E-01 dE for cont linesearch -0.122E-07
trial: gam= 1.60111 g(F)= 0.275E-01 g(S)= 0.000E+00 ort = 0.299E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.312E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116458016318E+03 -0.29473E-02 -0.34471E-01 224 0.235E+00 0.144E-01
DAV: 2 -0.116458501352E+03 -0.48503E-03 -0.68328E-03 272 0.292E-01 0.911E-02
DAV: 3 -0.116458471949E+03 0.29403E-04 -0.26656E-04 272 0.634E-02 0.452E-02
DAV: 4 -0.116458499986E+03 -0.28037E-04 -0.80700E-05 256 0.370E-02 0.111E-02
DAV: 5 -0.116458504411E+03 -0.44253E-05 -0.90813E-06 224 0.128E-02
109 F= -.11645850E+03 E0= -.11646239E+03 d E =-.343004E-02 mag= 0.0000
trial-energy change: -0.003430 1 .order -0.003413 -0.004049 -0.002777
step: 0.4680(harm= 0.4680) dis= 0.01688 next Energy= -116.461518 (dE=-0.644E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116459273482E+03 -0.77350E-03 -0.16419E+00 208 0.512E+00 0.314E-01
DAV: 2 -0.116461557331E+03 -0.22838E-02 -0.32365E-02 248 0.637E-01 0.198E-01
DAV: 3 -0.116461420378E+03 0.13695E-03 -0.14285E-03 280 0.143E-01 0.997E-02
DAV: 4 -0.116461529844E+03 -0.10947E-03 -0.39388E-04 272 0.821E-02 0.236E-02
DAV: 5 -0.116461539806E+03 -0.99618E-05 -0.53192E-05 256 0.294E-02
110 F= -.11646154E+03 E0= -.11646542E+03 d E =-.646543E-02 mag= 0.0000
curvature: -2.65 expect dE=-0.591E-01 dE for cont linesearch -0.264E-09
trial: gam= 0.61437 g(F)= 0.223E-01 g(S)= 0.000E+00 ort = 0.558E-05 (trialstep = 0.211E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116464851096E+03 -0.33213E-02 -0.45041E-01 208 0.268E+00 0.167E-01
DAV: 2 -0.116465546575E+03 -0.69548E-03 -0.89166E-03 256 0.340E-01 0.951E-02
DAV: 3 -0.116465490186E+03 0.56389E-04 -0.19884E-04 272 0.628E-02 0.539E-02
DAV: 4 -0.116465507690E+03 -0.17504E-04 -0.19283E-04 256 0.615E-02 0.109E-02
DAV: 5 -0.116465509596E+03 -0.19054E-05 -0.41975E-05 288 0.271E-02
111 F= -.11646551E+03 E0= -.11646939E+03 d E =-.396979E-02 mag= 0.0000
trial-energy change: -0.003970 1 .order -0.003955 -0.004708 -0.003202
step: 0.6603(harm= 0.6603) dis= 0.01436 next Energy= -116.468898 (dE=-0.736E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116465935813E+03 -0.42812E-03 -0.20349E+00 208 0.570E+00 0.358E-01
DAV: 2 -0.116469058157E+03 -0.31223E-02 -0.40263E-02 256 0.724E-01 0.204E-01
DAV: 3 -0.116468757518E+03 0.30064E-03 -0.91590E-04 272 0.135E-01 0.116E-01
DAV: 4 -0.116468785324E+03 -0.27805E-04 -0.89514E-04 240 0.134E-01 0.234E-02
DAV: 5 -0.116468788067E+03 -0.27436E-05 -0.20130E-04 304 0.597E-02 0.190E-02
DAV: 6 -0.116468784795E+03 0.32722E-05 -0.39574E-05 240 0.257E-02
112 F= -.11646878E+03 E0= -.11647268E+03 d E =-.724499E-02 mag= 0.0000
curvature: -2.08 expect dE=-0.514E-01 dE for cont linesearch -0.548E-06
trial: gam= 1.11505 g(F)= 0.248E-01 g(S)= 0.000E+00 ort =-0.192E-03 (trialstep = 0.212E+00)
search vector abs. value= 0.199E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116472005101E+03 -0.32170E-02 -0.55624E-01 208 0.297E+00 0.180E-01
DAV: 2 -0.116472789061E+03 -0.78396E-03 -0.10896E-02 272 0.367E-01 0.114E-01
DAV: 3 -0.116472723539E+03 0.65522E-04 -0.36335E-04 272 0.753E-02 0.625E-02
DAV: 4 -0.116472761656E+03 -0.38117E-04 -0.17575E-04 224 0.559E-02 0.125E-02
DAV: 5 -0.116472773644E+03 -0.11988E-04 -0.36740E-05 272 0.237E-02 0.726E-03
DAV: 6 -0.116472782147E+03 -0.85033E-05 -0.23242E-06 208 0.586E-03
113 F= -.11647278E+03 E0= -.11647668E+03 d E =-.399735E-02 mag= -0.0000
trial-energy change: -0.003997 1 .order -0.003976 -0.005219 -0.002733
step: 0.4460(harm= 0.4460) dis= 0.01172 next Energy= -116.474262 (dE=-0.548E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116473455338E+03 -0.68169E-03 -0.67162E-01 208 0.326E+00 0.196E-01
DAV: 2 -0.116474405384E+03 -0.95005E-03 -0.13115E-02 256 0.402E-01 0.126E-01
DAV: 3 -0.116474321762E+03 0.83622E-04 -0.44123E-04 272 0.823E-02 0.688E-02
DAV: 4 -0.116474361243E+03 -0.39482E-04 -0.21801E-04 256 0.605E-02 0.136E-02
DAV: 5 -0.116474368789E+03 -0.75451E-05 -0.41041E-05 256 0.247E-02
114 F= -.11647437E+03 E0= -.11647827E+03 d E =-.558399E-02 mag= -0.0000
curvature: -1.80 expect dE=-0.494E-01 dE for cont linesearch -0.271E-05
trial: gam= 1.06645 g(F)= 0.274E-01 g(S)= 0.000E+00 ort = 0.546E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.254E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116478260547E+03 -0.38993E-02 -0.49653E-01 208 0.281E+00 0.188E-01
DAV: 2 -0.116479039214E+03 -0.77867E-03 -0.10287E-02 248 0.351E-01 0.114E-01
DAV: 3 -0.116479014000E+03 0.25215E-04 -0.24760E-04 240 0.636E-02 0.609E-02
DAV: 4 -0.116479060975E+03 -0.46975E-04 -0.19104E-04 224 0.543E-02 0.127E-02
DAV: 5 -0.116479062053E+03 -0.10780E-05 -0.24673E-05 256 0.236E-02
115 F= -.11647906E+03 E0= -.11648296E+03 d E =-.469326E-02 mag= -0.0000
trial-energy change: -0.004693 1 .order -0.004664 -0.005665 -0.003664
step: 0.5727(harm= 0.5727) dis= 0.01711 next Energy= -116.482388 (dE=-0.802E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116479985723E+03 -0.92475E-03 -0.16673E+00 208 0.516E+00 0.345E-01
DAV: 2 -0.116482630560E+03 -0.26448E-02 -0.34704E-02 256 0.646E-01 0.209E-01
DAV: 3 -0.116482496982E+03 0.13358E-03 -0.85605E-04 272 0.118E-01 0.113E-01
DAV: 4 -0.116482610767E+03 -0.11379E-03 -0.70004E-04 256 0.103E-01 0.252E-02
DAV: 5 -0.116482606321E+03 0.44469E-05 -0.88898E-05 288 0.450E-02
116 F= -.11648261E+03 E0= -.11648650E+03 d E =-.823753E-02 mag= 0.0000
curvature: -2.60 expect dE=-0.414E-01 dE for cont linesearch -0.627E-05
trial: gam= 0.60378 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.783E-03 (trialstep = 0.276E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116485450533E+03 -0.28398E-02 -0.49982E-01 208 0.281E+00 0.165E-01
DAV: 2 -0.116486247345E+03 -0.79681E-03 -0.10224E-02 288 0.357E-01 0.108E-01
DAV: 3 -0.116486204501E+03 0.42844E-04 -0.26848E-04 272 0.713E-02 0.580E-02
DAV: 4 -0.116486252915E+03 -0.48414E-04 -0.16370E-04 272 0.507E-02 0.126E-02
DAV: 5 -0.116486259769E+03 -0.68546E-05 -0.27205E-05 256 0.239E-02
117 F= -.11648626E+03 E0= -.11649016E+03 d E =-.365345E-02 mag= 0.0000
trial-energy change: -0.003653 1 .order -0.003606 -0.004525 -0.002687
step: 0.5813(harm= 0.6803) dis= 0.01062 next Energy= -116.487806 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116487124533E+03 -0.87162E-03 -0.60835E-01 208 0.310E+00 0.182E-01
DAV: 2 -0.116488053395E+03 -0.92886E-03 -0.12207E-02 272 0.392E-01 0.119E-01
DAV: 3 -0.116488005644E+03 0.47751E-04 -0.36815E-04 256 0.770E-02 0.642E-02
DAV: 4 -0.116488049212E+03 -0.43568E-04 -0.20635E-04 256 0.575E-02 0.127E-02
DAV: 5 -0.116488052111E+03 -0.28986E-05 -0.34454E-05 256 0.258E-02
118 F= -.11648805E+03 E0= -.11649195E+03 d E =-.544579E-02 mag= 0.0000
curvature: -2.14 expect dE=-0.328E-01 dE for cont linesearch -0.794E-04
trial: gam= 0.87210 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.202E-02 (trialstep = 0.337E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116490089874E+03 -0.20407E-02 -0.85429E-01 208 0.367E+00 0.211E-01
DAV: 2 -0.116491324264E+03 -0.12344E-02 -0.17831E-02 288 0.467E-01 0.137E-01
DAV: 3 -0.116491211861E+03 0.11240E-03 -0.51249E-04 256 0.855E-02 0.795E-02
DAV: 4 -0.116491254341E+03 -0.42480E-04 -0.26716E-04 256 0.641E-02 0.174E-02
DAV: 5 -0.116491265140E+03 -0.10798E-04 -0.47655E-05 272 0.273E-02 0.776E-03
DAV: 6 -0.116491268919E+03 -0.37791E-05 -0.43345E-06 192 0.991E-03
119 F= -.11649127E+03 E0= -.11649517E+03 d E =-.321681E-02 mag= 0.0000
trial-energy change: -0.003217 1 .order -0.003235 -0.005770 -0.000700
step: 0.3839(harm= 0.3839) dis= 0.00716 next Energy= -116.491335 (dE=-0.328E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116491299658E+03 -0.34519E-04 -0.16339E-02 240 0.507E-01 0.295E-02
DAV: 2 -0.116491325716E+03 -0.26057E-04 -0.34659E-04 272 0.651E-02 0.189E-02
DAV: 3 -0.116491326565E+03 -0.84901E-06 -0.85046E-06 192 0.119E-02
120 F= -.11649133E+03 E0= -.11649523E+03 d E =-.327445E-02 mag= -0.0000
curvature: -1.15 expect dE=-0.130E-01 dE for cont linesearch -0.295E-06
trial: gam= 0.90341 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.162E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.951E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116493352644E+03 -0.20269E-02 -0.80921E-01 208 0.359E+00 0.208E-01
DAV: 2 -0.116494537974E+03 -0.11853E-02 -0.16454E-02 272 0.451E-01 0.128E-01
DAV: 3 -0.116494485410E+03 0.52564E-04 -0.38422E-04 288 0.776E-02 0.738E-02
DAV: 4 -0.116494549803E+03 -0.64392E-04 -0.37550E-04 240 0.777E-02 0.153E-02
DAV: 5 -0.116494552305E+03 -0.25022E-05 -0.72087E-05 304 0.360E-02
121 F= -.11649455E+03 E0= -.11649846E+03 d E =-.322574E-02 mag= -0.0000
trial-energy change: -0.003226 1 .order -0.003237 -0.003986 -0.002489
step: 0.9229(harm= 0.9229) dis= 0.01919 next Energy= -116.496632 (dE=-0.531E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116493127433E+03 0.14224E-02 -0.22412E+00 208 0.597E+00 0.347E-01
DAV: 2 -0.116496459114E+03 -0.33317E-02 -0.46416E-02 256 0.759E-01 0.212E-01
DAV: 3 -0.116496304455E+03 0.15466E-03 -0.10569E-03 256 0.130E-01 0.123E-01
DAV: 4 -0.116496446115E+03 -0.14166E-03 -0.10426E-03 240 0.129E-01 0.265E-02
DAV: 5 -0.116496450824E+03 -0.47099E-05 -0.20585E-04 288 0.608E-02 0.189E-02
DAV: 6 -0.116496456465E+03 -0.56408E-05 -0.45262E-05 240 0.283E-02
122 F= -.11649646E+03 E0= -.11650038E+03 d E =-.512990E-02 mag= 0.0000
curvature: -3.82 expect dE=-0.614E-01 dE for cont linesearch -0.347E-05
trial: gam= 1.16750 g(F)= 0.161E-01 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.303E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116498213511E+03 -0.17627E-02 -0.91013E-01 208 0.381E+00 0.237E-01
DAV: 2 -0.116499676912E+03 -0.14634E-02 -0.20122E-02 272 0.493E-01 0.139E-01
DAV: 3 -0.116499631574E+03 0.45337E-04 -0.48515E-04 272 0.871E-02 0.810E-02
DAV: 4 -0.116499730462E+03 -0.98887E-04 -0.38540E-04 256 0.811E-02 0.141E-02
DAV: 5 -0.116499739789E+03 -0.93273E-05 -0.75972E-05 272 0.347E-02
123 F= -.11649974E+03 E0= -.11650366E+03 d E =-.328332E-02 mag= 0.0000
trial-energy change: -0.003283 1 .order -0.003227 -0.004769 -0.001685
step: 0.4455(harm= 0.4684) dis= 0.01058 next Energy= -116.500143 (dE=-0.369E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116499871683E+03 -0.14122E-03 -0.20196E-01 224 0.180E+00 0.112E-01
DAV: 2 -0.116500199774E+03 -0.32809E-03 -0.44865E-03 256 0.233E-01 0.651E-02
DAV: 3 -0.116500191631E+03 0.81428E-05 -0.10632E-04 272 0.413E-02 0.378E-02
DAV: 4 -0.116500215203E+03 -0.23572E-04 -0.83438E-05 240 0.382E-02 0.670E-03
DAV: 5 -0.116500218751E+03 -0.35481E-05 -0.16526E-05 240 0.168E-02
124 F= -.11650022E+03 E0= -.11650414E+03 d E =-.376229E-02 mag= 0.0000
curvature: -2.12 expect dE=-0.329E-01 dE for cont linesearch -0.828E-05
trial: gam= 0.85986 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.753E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.124E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116502184885E+03 -0.19697E-02 -0.94791E-01 208 0.391E+00 0.244E-01
DAV: 2 -0.116503784346E+03 -0.15995E-02 -0.21336E-02 256 0.510E-01 0.145E-01
DAV: 3 -0.116503691883E+03 0.92463E-04 -0.56528E-04 288 0.958E-02 0.828E-02
DAV: 4 -0.116503744012E+03 -0.52129E-04 -0.35862E-04 240 0.788E-02 0.157E-02
DAV: 5 -0.116503748506E+03 -0.44942E-05 -0.78535E-05 288 0.384E-02
125 F= -.11650375E+03 E0= -.11650765E+03 d E =-.352976E-02 mag= 0.0000
trial-energy change: -0.003530 1 .order -0.003545 -0.005370 -0.001720
step: 0.4876(harm= 0.4876) dis= 0.01008 next Energy= -116.504169 (dE=-0.395E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116503779329E+03 -0.35317E-04 -0.21020E-01 224 0.184E+00 0.117E-01
DAV: 2 -0.116504131672E+03 -0.35234E-03 -0.47599E-03 272 0.241E-01 0.676E-02
DAV: 3 -0.116504113467E+03 0.18205E-04 -0.12306E-04 272 0.448E-02 0.382E-02
DAV: 4 -0.116504126199E+03 -0.12732E-04 -0.74276E-05 240 0.364E-02 0.746E-03
DAV: 5 -0.116504131295E+03 -0.50959E-05 -0.15968E-05 240 0.186E-02
126 F= -.11650413E+03 E0= -.11650803E+03 d E =-.391254E-02 mag= 0.0000
curvature: -1.87 expect dE=-0.257E-01 dE for cont linesearch -0.520E-06
trial: gam= 0.99198 g(F)= 0.138E-01 g(S)= 0.000E+00 ort =-0.186E-03 (trialstep = 0.332E+00)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116506042127E+03 -0.19159E-02 -0.10623E+00 208 0.414E+00 0.239E-01
DAV: 2 -0.116507707017E+03 -0.16649E-02 -0.21946E-02 248 0.525E-01 0.148E-01
DAV: 3 -0.116507642408E+03 0.64609E-04 -0.64457E-04 272 0.104E-01 0.827E-02
DAV: 4 -0.116507721168E+03 -0.78761E-04 -0.31800E-04 240 0.775E-02 0.148E-02
DAV: 5 -0.116507735825E+03 -0.14656E-04 -0.67089E-05 272 0.307E-02 0.105E-02
DAV: 6 -0.116507738749E+03 -0.29246E-05 -0.27897E-06 208 0.810E-03
127 F= -.11650774E+03 E0= -.11651164E+03 d E =-.360745E-02 mag= -0.0000
trial-energy change: -0.003607 1 .order -0.003570 -0.004517 -0.002623
step: 0.7919(harm= 0.7919) dis= 0.01779 next Energy= -116.509518 (dE=-0.539E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116506382481E+03 0.13533E-02 -0.20400E+00 208 0.574E+00 0.331E-01
DAV: 2 -0.116509620271E+03 -0.32378E-02 -0.42312E-02 272 0.730E-01 0.206E-01
DAV: 3 -0.116509450085E+03 0.17019E-03 -0.12303E-03 272 0.145E-01 0.116E-01
DAV: 4 -0.116509573120E+03 -0.12303E-03 -0.63849E-04 240 0.110E-01 0.204E-02
DAV: 5 -0.116509591863E+03 -0.18743E-04 -0.13305E-04 272 0.436E-02 0.146E-02
DAV: 6 -0.116509592444E+03 -0.58115E-06 -0.53428E-06 192 0.108E-02
128 F= -.11650959E+03 E0= -.11651349E+03 d E =-.546115E-02 mag= 0.0000
curvature: -3.94 expect dE=-0.401E-01 dE for cont linesearch -0.416E-06
trial: gam= 0.62274 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.424E+00)
search vector abs. value= 0.629E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116511069079E+03 -0.14772E-02 -0.67938E-01 208 0.330E+00 0.199E-01
DAV: 2 -0.116512090955E+03 -0.10219E-02 -0.14598E-02 272 0.427E-01 0.129E-01
DAV: 3 -0.116512007162E+03 0.83793E-04 -0.48473E-04 256 0.857E-02 0.715E-02
DAV: 4 -0.116512046649E+03 -0.39488E-04 -0.26858E-04 240 0.651E-02 0.169E-02
DAV: 5 -0.116512048906E+03 -0.22567E-05 -0.57783E-05 256 0.351E-02
129 F= -.11651205E+03 E0= -.11651596E+03 d E =-.245646E-02 mag= 0.0000
trial-energy change: -0.002456 1 .order -0.002459 -0.004338 -0.000580
step: 0.4895(harm= 0.4895) dis= 0.00888 next Energy= -116.512097 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116512064832E+03 -0.18183E-04 -0.16111E-02 256 0.509E-01 0.318E-02
DAV: 2 -0.116512091076E+03 -0.26244E-04 -0.35362E-04 272 0.663E-02 0.195E-02
DAV: 3 -0.116512091481E+03 -0.40494E-06 -0.10393E-05 208 0.135E-02
130 F= -.11651209E+03 E0= -.11651600E+03 d E =-.249904E-02 mag= -0.0000
curvature: -1.50 expect dE=-0.124E-01 dE for cont linesearch -0.681E-07
trial: gam= 0.84582 g(F)= 0.827E-02 g(S)= 0.000E+00 ort =-0.534E-04 (trialstep = 0.437E+00)
search vector abs. value= 0.531E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116512874492E+03 -0.78342E-03 -0.58607E-01 208 0.308E+00 0.184E-01
DAV: 2 -0.116513767069E+03 -0.89258E-03 -0.13044E-02 272 0.407E-01 0.125E-01
DAV: 3 -0.116513667811E+03 0.99258E-04 -0.49669E-04 240 0.937E-02 0.688E-02
DAV: 4 -0.116513719789E+03 -0.51978E-04 -0.22516E-04 256 0.613E-02 0.170E-02
DAV: 5 -0.116513729148E+03 -0.93591E-05 -0.47437E-05 256 0.315E-02
131 F= -.11651373E+03 E0= -.11651763E+03 d E =-.163767E-02 mag= 0.0000
trial-energy change: -0.001638 1 .order -0.001629 -0.003595 0.000336
step: 0.3997(harm= 0.3997) dis= 0.00710 next Energy= -116.513735 (dE=-0.164E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116513742854E+03 -0.23065E-04 -0.43123E-03 256 0.264E-01 0.155E-02
DAV: 2 -0.116513752535E+03 -0.96808E-05 -0.92216E-05 256 0.345E-02
132 F= -.11651375E+03 E0= -.11651766E+03 d E =-.166105E-02 mag= 0.0000
curvature: -1.29 expect dE=-0.671E-02 dE for cont linesearch -0.488E-09
trial: gam= 0.59938 g(F)= 0.519E-02 g(S)= 0.000E+00 ort =-0.448E-05 (trialstep = 0.430E+00)
search vector abs. value= 0.243E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116514651480E+03 -0.90863E-03 -0.27232E-01 224 0.208E+00 0.134E-01
DAV: 2 -0.116515064884E+03 -0.41340E-03 -0.60125E-03 240 0.284E-01 0.797E-02
DAV: 3 -0.116515016009E+03 0.48875E-04 -0.23667E-04 272 0.668E-02 0.449E-02
DAV: 4 -0.116515042185E+03 -0.26177E-04 -0.13871E-04 240 0.518E-02 0.112E-02
DAV: 5 -0.116515043765E+03 -0.15801E-05 -0.27497E-05 272 0.208E-02
133 F= -.11651504E+03 E0= -.11651895E+03 d E =-.129123E-02 mag= 0.0000
trial-energy change: -0.001291 1 .order -0.001286 -0.002231 -0.000340
step: 0.5070(harm= 0.5070) dis= 0.00609 next Energy= -116.515069 (dE=-0.132E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116515061877E+03 -0.19692E-04 -0.88318E-03 240 0.375E-01 0.251E-02
DAV: 2 -0.116515075529E+03 -0.13652E-04 -0.20053E-04 272 0.518E-02 0.146E-02
DAV: 3 -0.116515073907E+03 0.16215E-05 -0.61063E-06 192 0.127E-02
134 F= -.11651507E+03 E0= -.11651897E+03 d E =-.132137E-02 mag= 0.0000
curvature: -1.19 expect dE=-0.326E-02 dE for cont linesearch -0.164E-06
trial: gam= 0.51514 g(F)= 0.275E-02 g(S)= 0.000E+00 ort = 0.579E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.925E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116515774910E+03 -0.69938E-03 -0.99371E-02 224 0.128E+00 0.833E-02
DAV: 2 -0.116515944675E+03 -0.16976E-03 -0.23524E-03 264 0.174E-01 0.516E-02
DAV: 3 -0.116515931464E+03 0.13211E-04 -0.66092E-05 256 0.372E-02 0.295E-02
DAV: 4 -0.116515942749E+03 -0.11285E-04 -0.53877E-05 256 0.302E-02 0.757E-03
DAV: 5 -0.116515943376E+03 -0.62701E-06 -0.95653E-06 240 0.156E-02
135 F= -.11651594E+03 E0= -.11651985E+03 d E =-.869469E-03 mag= 0.0000
trial-energy change: -0.000869 1 .order -0.000863 -0.001238 -0.000488
step: 0.7345(harm= 0.7345) dis= 0.00531 next Energy= -116.516095 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116516035429E+03 -0.92680E-04 -0.42136E-02 224 0.834E-01 0.545E-02
DAV: 2 -0.116516110336E+03 -0.74907E-04 -0.10201E-03 288 0.114E-01 0.339E-02
DAV: 3 -0.116516102290E+03 0.80459E-05 -0.28569E-05 240 0.257E-02
136 F= -.11651610E+03 E0= -.11652001E+03 d E =-.102838E-02 mag= 0.0000
curvature: -1.22 expect dE=-0.440E-02 dE for cont linesearch -0.582E-07
trial: gam= 1.31751 g(F)= 0.360E-02 g(S)= 0.000E+00 ort = 0.210E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116516661059E+03 -0.55072E-03 -0.60207E-02 240 0.982E-01 0.656E-02
DAV: 2 -0.116516727711E+03 -0.66653E-04 -0.12361E-03 272 0.126E-01 0.405E-02
DAV: 3 -0.116516717566E+03 0.10145E-04 -0.59620E-05 272 0.294E-02 0.228E-02
DAV: 4 -0.116516724054E+03 -0.64880E-05 -0.23458E-05 240 0.190E-02
137 F= -.11651672E+03 E0= -.11652063E+03 d E =-.621764E-03 mag= 0.0000
trial-energy change: -0.000622 1 .order -0.000604 -0.000856 -0.000353
step: 0.4012(harm= 0.4012) dis= 0.00371 next Energy= -116.516830 (dE=-0.728E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116516835636E+03 -0.11807E-03 -0.29921E-02 256 0.692E-01 0.454E-02
DAV: 2 -0.116516873623E+03 -0.37987E-04 -0.63674E-04 272 0.903E-02 0.281E-02
DAV: 3 -0.116516868162E+03 0.54609E-05 -0.26820E-05 256 0.204E-02
138 F= -.11651687E+03 E0= -.11652077E+03 d E =-.765872E-03 mag= 0.0000
curvature: -1.09 expect dE=-0.294E-02 dE for cont linesearch -0.114E-05
trial: gam= 0.70893 g(F)= 0.269E-02 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.269E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116517414179E+03 -0.54056E-03 -0.47423E-02 240 0.862E-01 0.558E-02
DAV: 2 -0.116517471479E+03 -0.57301E-04 -0.89160E-04 256 0.110E-01 0.376E-02
DAV: 3 -0.116517466830E+03 0.46490E-05 -0.37345E-05 240 0.270E-02
139 F= -.11651747E+03 E0= -.11652137E+03 d E =-.598668E-03 mag= 0.0000
trial-energy change: -0.000599 1 .order -0.000597 -0.000752 -0.000441
step: 0.6500(harm= 0.6500) dis= 0.00529 next Energy= -116.517777 (dE=-0.909E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116517660574E+03 -0.18909E-03 -0.94549E-02 224 0.122E+00 0.768E-02
DAV: 2 -0.116517773877E+03 -0.11330E-03 -0.17994E-03 272 0.156E-01 0.516E-02
DAV: 3 -0.116517759654E+03 0.14223E-04 -0.67295E-05 256 0.342E-02 0.282E-02
DAV: 4 -0.116517767751E+03 -0.80967E-05 -0.67926E-05 240 0.308E-02
140 F= -.11651777E+03 E0= -.11652167E+03 d E =-.899588E-03 mag= 0.0000
curvature: -1.49 expect dE=-0.318E-02 dE for cont linesearch -0.473E-05
trial: gam= 0.89484 g(F)= 0.214E-02 g(S)= 0.000E+00 ort =-0.202E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116518281677E+03 -0.52202E-03 -0.72374E-02 256 0.108E+00 0.705E-02
DAV: 2 -0.116518365189E+03 -0.83513E-04 -0.13787E-03 256 0.134E-01 0.433E-02
DAV: 3 -0.116518360449E+03 0.47399E-05 -0.50521E-05 272 0.286E-02
141 F= -.11651836E+03 E0= -.11652226E+03 d E =-.592699E-03 mag= -0.0000
trial-energy change: -0.000593 1 .order -0.000588 -0.000676 -0.000500
step: 1.3240(harm= 1.3240) dis= 0.01080 next Energy= -116.519063 (dE=-0.130E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116518257866E+03 0.10732E-03 -0.57506E-01 224 0.304E+00 0.197E-01
DAV: 2 -0.116518898575E+03 -0.64071E-03 -0.10319E-02 240 0.366E-01 0.122E-01
DAV: 3 -0.116518838817E+03 0.59758E-04 -0.39033E-04 256 0.789E-02 0.638E-02
DAV: 4 -0.116518868315E+03 -0.29498E-04 -0.21636E-04 224 0.609E-02 0.139E-02
DAV: 5 -0.116518868659E+03 -0.34372E-06 -0.33429E-05 272 0.258E-02
142 F= -.11651887E+03 E0= -.11652277E+03 d E =-.110091E-02 mag= -0.0000
curvature: -4.07 expect dE=-0.357E-01 dE for cont linesearch -0.515E-04
trial: gam= 4.09053 g(F)= 0.878E-02 g(S)= 0.000E+00 ort =-0.390E-03 (trialstep = 0.315E-01)
search vector abs. value= 0.207E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116519075129E+03 -0.20681E-03 -0.99113E-03 240 0.397E-01 0.257E-02
DAV: 2 -0.116519090003E+03 -0.14873E-04 -0.18536E-04 272 0.485E-02 0.155E-02
DAV: 3 -0.116519091868E+03 -0.18655E-05 -0.45651E-06 192 0.102E-02
143 F= -.11651909E+03 E0= -.11652300E+03 d E =-.223209E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000223 1 .order -0.000219 -0.000226 -0.000213
step: 0.1258(harm= 0.5457) dis= 0.00448 next Energy= -116.520829 (dE=-0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116519540857E+03 -0.45085E-03 -0.88175E-02 208 0.118E+00 0.752E-02
DAV: 2 -0.116519645838E+03 -0.10498E-03 -0.15479E-03 272 0.141E-01 0.471E-02
DAV: 3 -0.116519643949E+03 0.18890E-05 -0.45191E-05 256 0.269E-02
144 F= -.11651964E+03 E0= -.11652355E+03 d E =-.775290E-03 mag= -0.0000
curvature: -2.62 expect dE=-0.160E-01 dE for cont linesearch -0.309E-03
ZBRENT: increasing intervall
opt : 0.3146 next Energy= -116.520232 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116519850277E+03 -0.20444E-03 -0.35225E-01 208 0.237E+00 0.152E-01
DAV: 2 -0.116520264073E+03 -0.41380E-03 -0.61389E-03 256 0.280E-01 0.949E-02
DAV: 3 -0.116520246479E+03 0.17594E-04 -0.18174E-04 256 0.539E-02 0.473E-02
DAV: 4 -0.116520274393E+03 -0.27914E-04 -0.11027E-04 240 0.430E-02 0.801E-03
DAV: 5 -0.116520276133E+03 -0.17392E-05 -0.16048E-05 224 0.169E-02
145 F= -.11652028E+03 E0= -.11652418E+03 d E =-.140747E-02 mag= 0.0000
curvature: -4.98 expect dE=-0.280E-01 dE for cont linesearch -0.533E-04
ZBRENT: extrapolating
opt : 0.3959 next Energy= -116.520337 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116520267320E+03 0.70738E-05 -0.66062E-02 224 0.102E+00 0.649E-02
DAV: 2 -0.116520351369E+03 -0.84049E-04 -0.11982E-03 272 0.124E-01 0.405E-02
DAV: 3 -0.116520348589E+03 0.27798E-05 -0.31962E-05 240 0.237E-02
146 F= -.11652035E+03 E0= -.11652425E+03 d E =-.147993E-02 mag= 0.0000
curvature: -5.65 expect dE=-0.377E-01 dE for cont linesearch -0.143E-05
trial: gam= 0.40062 g(F)= 0.667E-02 g(S)= 0.000E+00 ort = 0.229E-03 (trialstep = 0.104E+00)
search vector abs. value= 0.401E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116520967579E+03 -0.61621E-03 -0.21279E-02 240 0.576E-01 0.413E-02
DAV: 2 -0.116520989126E+03 -0.21546E-04 -0.38689E-04 256 0.728E-02 0.245E-02
DAV: 3 -0.116520989056E+03 0.69805E-07 -0.20752E-05 224 0.176E-02
147 F= -.11652099E+03 E0= -.11652489E+03 d E =-.640467E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000640 1 .order -0.000630 -0.000706 -0.000555
step: 0.4174(harm= 0.4895) dis= 0.00633 next Energy= -116.522004 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116521803378E+03 -0.81425E-03 -0.19567E-01 224 0.174E+00 0.124E-01
DAV: 2 -0.116522007073E+03 -0.20370E-03 -0.36702E-03 256 0.225E-01 0.745E-02
DAV: 3 -0.116521980517E+03 0.26556E-04 -0.19032E-04 272 0.547E-02 0.381E-02
DAV: 4 -0.116521985625E+03 -0.51084E-05 -0.64133E-05 240 0.330E-02
148 F= -.11652199E+03 E0= -.11652589E+03 d E =-.163704E-02 mag= 0.0000
curvature: -1.40 expect dE=-0.314E-02 dE for cont linesearch -0.302E-04
ZBRENT: extrapolating
opt : 0.4837 next Energy= -116.522016 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116522016714E+03 -0.36197E-04 -0.88746E-03 256 0.371E-01 0.276E-02
DAV: 2 -0.116522025607E+03 -0.88927E-05 -0.17926E-04 304 0.498E-02 0.163E-02
DAV: 3 -0.116522023940E+03 0.16666E-05 -0.71886E-06 176 0.127E-02
149 F= -.11652202E+03 E0= -.11652593E+03 d E =-.167535E-02 mag= -0.0000
curvature: -1.43 expect dE=-0.404E-02 dE for cont linesearch -0.232E-05
trial: gam= 0.44462 g(F)= 0.283E-02 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.180E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116522465165E+03 -0.43956E-03 -0.16835E-02 224 0.518E-01 0.364E-02
DAV: 2 -0.116522484417E+03 -0.19252E-04 -0.32051E-04 256 0.658E-02 0.227E-02
DAV: 3 -0.116522485017E+03 -0.59981E-06 -0.11424E-05 192 0.155E-02
150 F= -.11652249E+03 E0= -.11652639E+03 d E =-.461077E-03 mag= -0.0000
trial-energy change: -0.000461 1 .order -0.000460 -0.000530 -0.000389
step: 0.6745(harm= 0.6745) dis= 0.00488 next Energy= -116.523016 (dE=-0.993E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116522865324E+03 -0.38091E-03 -0.12633E-01 240 0.142E+00 0.989E-02
DAV: 2 -0.116522994801E+03 -0.12948E-03 -0.23505E-03 240 0.178E-01 0.612E-02
DAV: 3 -0.116522979150E+03 0.15651E-04 -0.96154E-05 272 0.434E-02 0.326E-02
DAV: 4 -0.116522990787E+03 -0.11637E-04 -0.63838E-05 240 0.335E-02 0.788E-03
DAV: 5 -0.116522990941E+03 -0.15385E-06 -0.93826E-06 224 0.145E-02
151 F= -.11652299E+03 E0= -.11652690E+03 d E =-.967001E-03 mag= -0.0000
curvature: -1.26 expect dE=-0.493E-02 dE for cont linesearch -0.256E-05
trial: gam= 1.48495 g(F)= 0.392E-02 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.111E+00)
search vector abs. value= 0.277E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116523326306E+03 -0.33552E-03 -0.19355E-02 224 0.556E-01 0.368E-02
DAV: 2 -0.116523350371E+03 -0.24065E-04 -0.39058E-04 272 0.709E-02 0.225E-02
DAV: 3 -0.116523346291E+03 0.40805E-05 -0.13182E-05 224 0.163E-02
152 F= -.11652335E+03 E0= -.11652725E+03 d E =-.355350E-03 mag= -0.0000
trial-energy change: -0.000355 1 .order -0.000357 -0.000409 -0.000306
step: 0.4393(harm= 0.4393) dis= 0.00487 next Energy= -116.523803 (dE=-0.812E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116523559887E+03 -0.20952E-03 -0.16848E-01 224 0.164E+00 0.109E-01
DAV: 2 -0.116523750912E+03 -0.19102E-03 -0.32346E-03 256 0.205E-01 0.660E-02
DAV: 3 -0.116523720791E+03 0.30121E-04 -0.12129E-04 272 0.450E-02 0.387E-02
DAV: 4 -0.116523728784E+03 -0.79924E-05 -0.85900E-05 224 0.403E-02
153 F= -.11652373E+03 E0= -.11652763E+03 d E =-.737843E-03 mag= -0.0000
curvature: -1.65 expect dE=-0.572E-02 dE for cont linesearch -0.210E-04
trial: gam= 0.84897 g(F)= 0.348E-02 g(S)= 0.000E+00 ort =-0.594E-03 (trialstep = 0.176E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116524184624E+03 -0.46383E-03 -0.36961E-02 256 0.758E-01 0.519E-02
DAV: 2 -0.116524221220E+03 -0.36596E-04 -0.67008E-04 240 0.953E-02 0.298E-02
DAV: 3 -0.116524220451E+03 0.76858E-06 -0.31412E-05 272 0.220E-02
154 F= -.11652422E+03 E0= -.11652813E+03 d E =-.491668E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000492 1 .order -0.000479 -0.000524 -0.000434
step: 0.7056(harm= 1.0283) dis= 0.00685 next Energy= -116.525257 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116524699074E+03 -0.47785E-03 -0.32808E-01 208 0.226E+00 0.151E-01
DAV: 2 -0.116525027749E+03 -0.32867E-03 -0.57685E-03 272 0.279E-01 0.888E-02
DAV: 3 -0.116525007552E+03 0.20197E-04 -0.26110E-04 256 0.632E-02 0.473E-02
DAV: 4 -0.116525029781E+03 -0.22229E-04 -0.90778E-05 240 0.418E-02 0.106E-02
DAV: 5 -0.116525034554E+03 -0.47728E-05 -0.17802E-05 240 0.165E-02
155 F= -.11652503E+03 E0= -.11652894E+03 d E =-.130577E-02 mag= -0.0000
curvature: -3.32 expect dE=-0.778E-02 dE for cont linesearch -0.426E-04
ZBRENT: extrapolating
opt : 0.8530 next Energy= -116.525074 (dE=-0.135E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525047155E+03 -0.17374E-04 -0.25666E-02 240 0.632E-01 0.425E-02
DAV: 2 -0.116525077323E+03 -0.30169E-04 -0.47414E-04 256 0.793E-02 0.241E-02
DAV: 3 -0.116525076856E+03 0.46726E-06 -0.16982E-05 224 0.168E-02
156 F= -.11652508E+03 E0= -.11652899E+03 d E =-.134807E-02 mag= -0.0000
curvature: -3.08 expect dE=-0.943E-02 dE for cont linesearch -0.733E-07
trial: gam= 0.71766 g(F)= 0.306E-02 g(S)= 0.000E+00 ort = 0.231E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525613626E+03 -0.53630E-03 -0.69511E-02 240 0.103E+00 0.754E-02
DAV: 2 -0.116525684915E+03 -0.71289E-04 -0.13366E-03 240 0.129E-01 0.454E-02
DAV: 3 -0.116525672696E+03 0.12219E-04 -0.77435E-05 272 0.327E-02 0.245E-02
DAV: 4 -0.116525677951E+03 -0.52553E-05 -0.27548E-05 224 0.201E-02
157 F= -.11652568E+03 E0= -.11652959E+03 d E =-.601095E-03 mag= -0.0000
trial-energy change: -0.000601 1 .order -0.000577 -0.000959 -0.000194
step: 0.3907(harm= 0.3907) dis= 0.00301 next Energy= -116.525678 (dE=-0.601E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525707190E+03 -0.34495E-04 -0.45829E-03 288 0.263E-01 0.201E-02
DAV: 2 -0.116525712111E+03 -0.49203E-05 -0.87921E-05 224 0.334E-02
158 F= -.11652571E+03 E0= -.11652962E+03 d E =-.635255E-03 mag= 0.0000
curvature: -0.93 expect dE=-0.198E-02 dE for cont linesearch -0.715E-06
trial: gam= 0.68954 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.924E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526164559E+03 -0.45737E-03 -0.41420E-02 256 0.803E-01 0.594E-02
DAV: 2 -0.116526198058E+03 -0.33499E-04 -0.74579E-04 240 0.976E-02 0.380E-02
DAV: 3 -0.116526192506E+03 0.55524E-05 -0.41756E-05 288 0.269E-02
159 F= -.11652619E+03 E0= -.11653010E+03 d E =-.480395E-03 mag= 0.0000
trial-energy change: -0.000480 1 .order -0.000484 -0.000722 -0.000245
step: 0.4959(harm= 0.4959) dis= 0.00318 next Energy= -116.526259 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526245988E+03 -0.47930E-04 -0.10672E-02 224 0.409E-01 0.303E-02
DAV: 2 -0.116526252174E+03 -0.61865E-05 -0.18201E-04 288 0.483E-02 0.191E-02
DAV: 3 -0.116526249830E+03 0.23448E-05 -0.89062E-06 176 0.133E-02
160 F= -.11652625E+03 E0= -.11653015E+03 d E =-.537719E-03 mag= 0.0000
curvature: -1.04 expect dE=-0.166E-02 dE for cont linesearch -0.182E-07
trial: gam= 0.82911 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.127E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.797E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526614370E+03 -0.36220E-03 -0.57962E-02 240 0.971E-01 0.743E-02
DAV: 2 -0.116526688457E+03 -0.74087E-04 -0.10652E-03 240 0.119E-01 0.383E-02
DAV: 3 -0.116526681556E+03 0.69010E-05 -0.30136E-05 256 0.241E-02
161 F= -.11652668E+03 E0= -.11653058E+03 d E =-.431726E-03 mag= 0.0000
trial-energy change: -0.000432 1 .order -0.000439 -0.000583 -0.000296
step: 0.7333(harm= 0.7333) dis= 0.00478 next Energy= -116.526841 (dE=-0.591E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526767017E+03 -0.78560E-04 -0.60549E-02 256 0.993E-01 0.775E-02
DAV: 2 -0.116526834728E+03 -0.67711E-04 -0.10433E-03 256 0.118E-01 0.394E-02
DAV: 3 -0.116526829315E+03 0.54133E-05 -0.33106E-05 272 0.245E-02
162 F= -.11652683E+03 E0= -.11653073E+03 d E =-.579485E-03 mag= 0.0000
curvature: -1.81 expect dE=-0.239E-02 dE for cont linesearch -0.367E-07
trial: gam= 0.75064 g(F)= 0.132E-02 g(S)= 0.000E+00 ort = 0.127E-04 (trialstep = 0.436E+00)
search vector abs. value= 0.583E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527208513E+03 -0.37379E-03 -0.43366E-02 240 0.829E-01 0.613E-02
DAV: 2 -0.116527246498E+03 -0.37984E-04 -0.73021E-04 288 0.965E-02 0.379E-02
DAV: 3 -0.116527244884E+03 0.16136E-05 -0.40809E-05 240 0.247E-02
163 F= -.11652724E+03 E0= -.11653115E+03 d E =-.415569E-03 mag= 0.0000
trial-energy change: -0.000416 1 .order -0.000407 -0.000578 -0.000235
step: 0.7336(harm= 0.7336) dis= 0.00411 next Energy= -116.527316 (dE=-0.487E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527315710E+03 -0.69213E-04 -0.20328E-02 240 0.567E-01 0.431E-02
DAV: 2 -0.116527332389E+03 -0.16679E-04 -0.34063E-04 304 0.660E-02 0.268E-02
DAV: 3 -0.116527330556E+03 0.18331E-05 -0.17802E-05 208 0.173E-02
164 F= -.11652733E+03 E0= -.11653124E+03 d E =-.501241E-03 mag= 0.0000
curvature: -1.61 expect dE=-0.335E-02 dE for cont linesearch -0.537E-07
trial: gam= 1.54053 g(F)= 0.208E-02 g(S)= 0.000E+00 ort = 0.139E-04 (trialstep = 0.181E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527612049E+03 -0.27966E-03 -0.20415E-02 240 0.561E-01 0.393E-02
DAV: 2 -0.116527627821E+03 -0.15772E-04 -0.34541E-04 256 0.663E-02 0.257E-02
DAV: 3 -0.116527624369E+03 0.34516E-05 -0.23089E-05 240 0.173E-02
165 F= -.11652762E+03 E0= -.11653153E+03 d E =-.293813E-03 mag= 0.0000
trial-energy change: -0.000294 1 .order -0.000294 -0.000380 -0.000209
step: 0.4009(harm= 0.4009) dis= 0.00370 next Energy= -116.527752 (dE=-0.421E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527736560E+03 -0.10874E-03 -0.30139E-02 256 0.681E-01 0.483E-02
DAV: 2 -0.116527758893E+03 -0.22333E-04 -0.49094E-04 256 0.795E-02 0.314E-02
DAV: 3 -0.116527754576E+03 0.43170E-05 -0.34530E-05 256 0.216E-02
166 F= -.11652775E+03 E0= -.11653166E+03 d E =-.424020E-03 mag= 0.0000
curvature: -1.52 expect dE=-0.192E-02 dE for cont linesearch -0.576E-07
trial: gam= 0.58743 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.246E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.680E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527986543E+03 -0.22765E-03 -0.15848E-02 240 0.495E-01 0.384E-02
DAV: 2 -0.116528004873E+03 -0.18330E-04 -0.28294E-04 256 0.611E-02 0.211E-02
DAV: 3 -0.116528004507E+03 0.36632E-06 -0.97393E-06 192 0.138E-02
167 F= -.11652800E+03 E0= -.11653191E+03 d E =-.249931E-03 mag= 0.0000
trial-energy change: -0.000250 1 .order -0.000249 -0.000287 -0.000210
step: 0.8441(harm= 0.8441) dis= 0.00509 next Energy= -116.528293 (dE=-0.538E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528127102E+03 -0.12223E-03 -0.12039E-01 240 0.136E+00 0.101E-01
DAV: 2 -0.116528269855E+03 -0.14275E-03 -0.21610E-03 256 0.169E-01 0.553E-02
DAV: 3 -0.116528256768E+03 0.13087E-04 -0.80115E-05 256 0.376E-02 0.293E-02
DAV: 4 -0.116528265839E+03 -0.90706E-05 -0.49587E-05 240 0.286E-02
168 F= -.11652827E+03 E0= -.11653217E+03 d E =-.511263E-03 mag= -0.0000
curvature: -2.25 expect dE=-0.393E-02 dE for cont linesearch -0.882E-05
trial: gam= 1.50533 g(F)= 0.174E-02 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.142E+00)
search vector abs. value= 0.167E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528456697E+03 -0.19993E-03 -0.13391E-02 256 0.459E-01 0.321E-02
DAV: 2 -0.116528471907E+03 -0.15210E-04 -0.24478E-04 224 0.564E-02 0.195E-02
DAV: 3 -0.116528472969E+03 -0.10624E-05 -0.74635E-06 208 0.125E-02
169 F= -.11652847E+03 E0= -.11653238E+03 d E =-.207130E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000207 1 .order -0.000201 -0.000213 -0.000188
step: 0.5693(harm= 1.1967) dis= 0.00552 next Energy= -116.529163 (dE=-0.897E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528707012E+03 -0.23511E-03 -0.11809E-01 224 0.136E+00 0.913E-02
DAV: 2 -0.116528835409E+03 -0.12840E-03 -0.20726E-03 240 0.164E-01 0.558E-02
DAV: 3 -0.116528832850E+03 0.25592E-05 -0.72980E-05 256 0.362E-02
170 F= -.11652883E+03 E0= -.11653274E+03 d E =-.567011E-03 mag= -0.0000
curvature: -4.29 expect dE=-0.586E-02 dE for cont linesearch -0.371E-04
ZBRENT: extrapolating
opt : 0.7413 next Energy= -116.528865 (dE=-0.600E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528860879E+03 -0.25470E-04 -0.18590E-02 224 0.543E-01 0.383E-02
DAV: 2 -0.116528877149E+03 -0.16271E-04 -0.29759E-04 288 0.618E-02 0.230E-02
DAV: 3 -0.116528878344E+03 -0.11947E-05 -0.10606E-05 192 0.150E-02
171 F= -.11652888E+03 E0= -.11653279E+03 d E =-.612505E-03 mag= -0.0000
curvature: -3.78 expect dE=-0.739E-02 dE for cont linesearch -0.480E-06
trial: gam= 0.90285 g(F)= 0.196E-02 g(S)= 0.000E+00 ort = 0.460E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529217368E+03 -0.34022E-03 -0.42433E-02 256 0.811E-01 0.572E-02
DAV: 2 -0.116529259031E+03 -0.41663E-04 -0.73882E-04 272 0.973E-02 0.368E-02
DAV: 3 -0.116529252763E+03 0.62680E-05 -0.35464E-05 256 0.266E-02
172 F= -.11652925E+03 E0= -.11653316E+03 d E =-.374419E-03 mag= -0.0000
trial-energy change: -0.000374 1 .order -0.000378 -0.000524 -0.000232
step: 0.4703(harm= 0.4703) dis= 0.00426 next Energy= -116.529348 (dE=-0.470E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529324173E+03 -0.65142E-04 -0.26416E-02 240 0.640E-01 0.466E-02
DAV: 2 -0.116529347333E+03 -0.23160E-04 -0.44519E-04 272 0.759E-02 0.295E-02
DAV: 3 -0.116529344297E+03 0.30354E-05 -0.19483E-05 224 0.205E-02
173 F= -.11652934E+03 E0= -.11653325E+03 d E =-.465954E-03 mag= -0.0000
curvature: -1.84 expect dE=-0.369E-02 dE for cont linesearch -0.475E-07
trial: gam= 1.08142 g(F)= 0.201E-02 g(S)= 0.000E+00 ort = 0.201E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529695497E+03 -0.34816E-03 -0.43683E-02 240 0.819E-01 0.579E-02
DAV: 2 -0.116529734622E+03 -0.39126E-04 -0.67838E-04 256 0.947E-02 0.374E-02
DAV: 3 -0.116529729458E+03 0.51647E-05 -0.37945E-05 272 0.262E-02
174 F= -.11652973E+03 E0= -.11653364E+03 d E =-.385160E-03 mag= -0.0000
trial-energy change: -0.000385 1 .order -0.000386 -0.000474 -0.000299
step: 0.6316(harm= 0.6316) dis= 0.00609 next Energy= -116.529986 (dE=-0.641E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529885588E+03 -0.15097E-03 -0.12735E-01 208 0.140E+00 0.990E-02
DAV: 2 -0.116530001425E+03 -0.11584E-03 -0.19698E-03 272 0.162E-01 0.643E-02
DAV: 3 -0.116529984746E+03 0.16680E-04 -0.10946E-04 256 0.451E-02 0.308E-02
DAV: 4 -0.116529996641E+03 -0.11895E-04 -0.52463E-05 240 0.280E-02 0.870E-03
DAV: 5 -0.116529995981E+03 0.65921E-06 -0.91688E-06 224 0.141E-02
175 F= -.11653000E+03 E0= -.11653390E+03 d E =-.651684E-03 mag= 0.0000
curvature: -3.16 expect dE=-0.523E-02 dE for cont linesearch -0.157E-07
trial: gam= 0.80068 g(F)= 0.166E-02 g(S)= 0.000E+00 ort = 0.101E-04 (trialstep = 0.313E+00)
search vector abs. value= 0.147E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116530401239E+03 -0.40460E-03 -0.50581E-02 240 0.875E-01 0.615E-02
DAV: 2 -0.116530443951E+03 -0.42712E-04 -0.74577E-04 272 0.989E-02 0.392E-02
DAV: 3 -0.116530441984E+03 0.19668E-05 -0.41491E-05 240 0.255E-02
176 F= -.11653044E+03 E0= -.11653435E+03 d E =-.446002E-03 mag= 0.0000
trial-energy change: -0.000446 1 .order -0.000439 -0.000521 -0.000358
step: 0.9983(harm= 0.9983) dis= 0.00784 next Energy= -116.530827 (dE=-0.831E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116530663033E+03 -0.21908E-03 -0.24092E-01 240 0.191E+00 0.136E-01
DAV: 2 -0.116530852389E+03 -0.18936E-03 -0.34900E-03 288 0.213E-01 0.869E-02
DAV: 3 -0.116530831460E+03 0.20929E-04 -0.19739E-04 240 0.543E-02 0.348E-02
DAV: 4 -0.116530844349E+03 -0.12890E-04 -0.52991E-05 272 0.281E-02 0.939E-03
DAV: 5 -0.116530843915E+03 0.43457E-06 -0.84497E-06 192 0.134E-02
177 F= -.11653084E+03 E0= -.11653475E+03 d E =-.847933E-03 mag= 0.0000
curvature: -4.41 expect dE=-0.817E-02 dE for cont linesearch -0.645E-08
trial: gam= 1.11755 g(F)= 0.186E-02 g(S)= 0.000E+00 ort = 0.464E-05 (trialstep = 0.327E+00)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531156405E+03 -0.31206E-03 -0.80056E-02 224 0.110E+00 0.795E-02
DAV: 2 -0.116531235870E+03 -0.79465E-04 -0.13746E-03 256 0.134E-01 0.500E-02
DAV: 3 -0.116531227205E+03 0.86653E-05 -0.72919E-05 256 0.319E-02
178 F= -.11653123E+03 E0= -.11653513E+03 d E =-.383290E-03 mag= 0.0000
trial-energy change: -0.000383 1 .order -0.000379 -0.000609 -0.000150
step: 0.4344(harm= 0.4344) dis= 0.00397 next Energy= -116.531248 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531255858E+03 -0.19988E-04 -0.82865E-03 240 0.357E-01 0.289E-02
DAV: 2 -0.116531262293E+03 -0.64349E-05 -0.12350E-04 272 0.403E-02 0.180E-02
DAV: 3 -0.116531263428E+03 -0.11359E-05 -0.70328E-06 208 0.107E-02
179 F= -.11653126E+03 E0= -.11653517E+03 d E =-.419514E-03 mag= 0.0000
curvature: -2.36 expect dE=-0.361E-02 dE for cont linesearch -0.249E-06
trial: gam= 0.81586 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.462E-04 (trialstep = 0.349E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531570280E+03 -0.30799E-03 -0.77902E-02 240 0.110E+00 0.764E-02
DAV: 2 -0.116531659985E+03 -0.89705E-04 -0.13768E-03 240 0.136E-01 0.455E-02
DAV: 3 -0.116531653575E+03 0.64101E-05 -0.44842E-05 256 0.276E-02
180 F= -.11653165E+03 E0= -.11653556E+03 d E =-.390146E-03 mag= -0.0000
trial-energy change: -0.000390 1 .order -0.000398 -0.000546 -0.000249
step: 0.6402(harm= 0.6402) dis= 0.00513 next Energy= -116.531765 (dE=-0.502E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531699216E+03 -0.39231E-04 -0.53446E-02 240 0.915E-01 0.645E-02
DAV: 2 -0.116531754381E+03 -0.55166E-04 -0.90223E-04 272 0.109E-01 0.378E-02
DAV: 3 -0.116531750381E+03 0.40007E-05 -0.28684E-05 256 0.221E-02
181 F= -.11653175E+03 E0= -.11653566E+03 d E =-.486952E-03 mag= -0.0000
curvature: -3.08 expect dE=-0.674E-02 dE for cont linesearch -0.747E-07
trial: gam= 1.49050 g(F)= 0.219E-02 g(S)= 0.000E+00 ort =-0.191E-04 (trialstep = 0.172E+00)
search vector abs. value= 0.356E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532045771E+03 -0.29139E-03 -0.43486E-02 240 0.822E-01 0.550E-02
DAV: 2 -0.116532083334E+03 -0.37563E-04 -0.67675E-04 240 0.947E-02 0.340E-02
DAV: 3 -0.116532081773E+03 0.15607E-05 -0.22727E-05 224 0.208E-02
182 F= -.11653208E+03 E0= -.11653599E+03 d E =-.331393E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000331 1 .order -0.000335 -0.000372 -0.000297
step: 0.6888(harm= 0.8571) dis= 0.00929 next Energy= -116.532677 (dE=-0.926E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532210967E+03 -0.12763E-03 -0.39488E-01 224 0.247E+00 0.163E-01
DAV: 2 -0.116532582407E+03 -0.37144E-03 -0.63161E-03 240 0.289E-01 0.102E-01
DAV: 3 -0.116532549835E+03 0.32572E-04 -0.21957E-04 272 0.638E-02 0.529E-02
DAV: 4 -0.116532573233E+03 -0.23397E-04 -0.16190E-04 240 0.491E-02 0.121E-02
DAV: 5 -0.116532571612E+03 0.16206E-05 -0.25008E-05 240 0.216E-02
183 F= -.11653257E+03 E0= -.11653649E+03 d E =-.821232E-03 mag= -0.0000
curvature: -6.63 expect dE=-0.751E-02 dE for cont linesearch -0.335E-05
trial: gam= 0.31219 g(F)= 0.113E-02 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.276E+00)
search vector abs. value= 0.469E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532771257E+03 -0.19802E-03 -0.17695E-02 224 0.534E-01 0.361E-02
DAV: 2 -0.116532802084E+03 -0.30827E-04 -0.42954E-04 256 0.746E-02 0.228E-02
DAV: 3 -0.116532799464E+03 0.26198E-05 -0.10220E-05 224 0.161E-02
184 F= -.11653280E+03 E0= -.11653671E+03 d E =-.227852E-03 mag= 0.0000
trial-energy change: -0.000228 1 .order -0.000230 -0.000323 -0.000137
step: 0.4772(harm= 0.4772) dis= 0.00210 next Energy= -116.532852 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532829258E+03 -0.27174E-04 -0.90630E-03 240 0.384E-01 0.263E-02
DAV: 2 -0.116532842577E+03 -0.13319E-04 -0.19743E-04 272 0.505E-02 0.163E-02
DAV: 3 -0.116532841643E+03 0.93391E-06 -0.48694E-06 208 0.107E-02
185 F= -.11653284E+03 E0= -.11653675E+03 d E =-.270030E-03 mag= 0.0000
curvature: -0.95 expect dE=-0.886E-03 dE for cont linesearch -0.343E-06
trial: gam= 0.93824 g(F)= 0.930E-03 g(S)= 0.000E+00 ort =-0.411E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.498E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533016188E+03 -0.17361E-03 -0.18381E-02 256 0.532E-01 0.350E-02
DAV: 2 -0.116533036433E+03 -0.20244E-04 -0.31476E-04 272 0.637E-02 0.242E-02
DAV: 3 -0.116533034133E+03 0.22998E-05 -0.19602E-05 224 0.183E-02
186 F= -.11653303E+03 E0= -.11653694E+03 d E =-.192490E-03 mag= 0.0000
trial-energy change: -0.000192 1 .order -0.000192 -0.000265 -0.000119
step: 0.5399(harm= 0.5399) dis= 0.00238 next Energy= -116.533082 (dE=-0.241E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533070696E+03 -0.34263E-04 -0.12137E-02 240 0.433E-01 0.295E-02
DAV: 2 -0.116533083981E+03 -0.13285E-04 -0.20304E-04 256 0.514E-02 0.204E-02
DAV: 3 -0.116533083336E+03 0.64500E-06 -0.11252E-05 224 0.140E-02
187 F= -.11653308E+03 E0= -.11653699E+03 d E =-.241694E-03 mag= 0.0000
curvature: -1.51 expect dE=-0.154E-02 dE for cont linesearch -0.244E-07
trial: gam= 0.93842 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.898E-05 (trialstep = 0.320E+00)
search vector abs. value= 0.539E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533286276E+03 -0.20229E-03 -0.25805E-02 240 0.631E-01 0.410E-02
DAV: 2 -0.116533317527E+03 -0.31251E-04 -0.47742E-04 288 0.790E-02 0.272E-02
DAV: 3 -0.116533315226E+03 0.23016E-05 -0.15076E-05 192 0.182E-02
188 F= -.11653332E+03 E0= -.11653723E+03 d E =-.231889E-03 mag= 0.0000
trial-energy change: -0.000232 1 .order -0.000235 -0.000323 -0.000147
step: 0.5859(harm= 0.5859) dis= 0.00284 next Energy= -116.533380 (dE=-0.297E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533351759E+03 -0.34232E-04 -0.17687E-02 256 0.523E-01 0.343E-02
DAV: 2 -0.116533370097E+03 -0.18338E-04 -0.31460E-04 288 0.643E-02 0.227E-02
DAV: 3 -0.116533366933E+03 0.31640E-05 -0.93081E-06 192 0.145E-02
189 F= -.11653337E+03 E0= -.11653728E+03 d E =-.283597E-03 mag= 0.0000
curvature: -1.56 expect dE=-0.112E-02 dE for cont linesearch -0.112E-08
trial: gam= 0.72273 g(F)= 0.715E-03 g(S)= 0.000E+00 ort = 0.197E-05 (trialstep = 0.373E+00)
search vector abs. value= 0.353E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533549283E+03 -0.17919E-03 -0.19514E-02 256 0.556E-01 0.405E-02
DAV: 2 -0.116533573299E+03 -0.24015E-04 -0.38472E-04 288 0.706E-02 0.257E-02
DAV: 3 -0.116533569639E+03 0.36591E-05 -0.20376E-05 224 0.200E-02
190 F= -.11653357E+03 E0= -.11653748E+03 d E =-.202707E-03 mag= 0.0000
trial-energy change: -0.000203 1 .order -0.000207 -0.000267 -0.000147
step: 0.8272(harm= 0.8272) dis= 0.00353 next Energy= -116.533663 (dE=-0.296E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533632116E+03 -0.58818E-04 -0.28984E-02 240 0.676E-01 0.505E-02
DAV: 2 -0.116533666340E+03 -0.34224E-04 -0.55065E-04 272 0.845E-02 0.317E-02
DAV: 3 -0.116533661929E+03 0.44111E-05 -0.28699E-05 240 0.230E-02
191 F= -.11653366E+03 E0= -.11653757E+03 d E =-.294996E-03 mag= 0.0000
curvature: -2.04 expect dE=-0.203E-02 dE for cont linesearch -0.297E-07
trial: gam= 1.32264 g(F)= 0.994E-03 g(S)= 0.000E+00 ort = 0.718E-05 (trialstep = 0.228E+00)
search vector abs. value= 0.719E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533813189E+03 -0.14685E-03 -0.17498E-02 240 0.524E-01 0.386E-02
DAV: 2 -0.116533835681E+03 -0.22492E-04 -0.35018E-04 240 0.663E-02 0.227E-02
DAV: 3 -0.116533834496E+03 0.11851E-05 -0.13584E-05 208 0.159E-02
192 F= -.11653383E+03 E0= -.11653775E+03 d E =-.172567E-03 mag= -0.0000
trial-energy change: -0.000173 1 .order -0.000170 -0.000228 -0.000111
step: 0.4416(harm= 0.4416) dis= 0.00235 next Energy= -116.533883 (dE=-0.221E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533862643E+03 -0.26962E-04 -0.15282E-02 240 0.490E-01 0.350E-02
DAV: 2 -0.116533882055E+03 -0.19412E-04 -0.29670E-04 272 0.609E-02 0.209E-02
DAV: 3 -0.116533879738E+03 0.23161E-05 -0.84786E-06 192 0.130E-02
193 F= -.11653388E+03 E0= -.11653779E+03 d E =-.217809E-03 mag= -0.0000
curvature: -1.58 expect dE=-0.136E-02 dE for cont linesearch -0.212E-06
trial: gam= 0.92900 g(F)= 0.860E-03 g(S)= 0.000E+00 ort =-0.311E-04 (trialstep = 0.270E+00)
search vector abs. value= 0.701E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534018440E+03 -0.13639E-03 -0.26574E-02 240 0.646E-01 0.407E-02
DAV: 2 -0.116534052715E+03 -0.34275E-04 -0.49897E-04 256 0.800E-02 0.256E-02
DAV: 3 -0.116534049360E+03 0.33556E-05 -0.16882E-05 208 0.177E-02
194 F= -.11653405E+03 E0= -.11653796E+03 d E =-.169621E-03 mag= -0.0000
trial-energy change: -0.000170 1 .order -0.000173 -0.000225 -0.000121
step: 0.5871(harm= 0.5871) dis= 0.00263 next Energy= -116.534124 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534076047E+03 -0.23332E-04 -0.36261E-02 240 0.755E-01 0.482E-02
DAV: 2 -0.116534120893E+03 -0.44846E-04 -0.66316E-04 256 0.924E-02 0.302E-02
DAV: 3 -0.116534116840E+03 0.40531E-05 -0.21615E-05 224 0.202E-02
195 F= -.11653412E+03 E0= -.11653803E+03 d E =-.237102E-03 mag= 0.0000
curvature: -2.48 expect dE=-0.176E-02 dE for cont linesearch -0.146E-08
trial: gam= 0.67211 g(F)= 0.711E-03 g(S)= 0.000E+00 ort = 0.203E-05 (trialstep = 0.334E+00)
search vector abs. value= 0.388E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534273911E+03 -0.15302E-03 -0.20751E-02 224 0.574E-01 0.451E-02
DAV: 2 -0.116534305165E+03 -0.31254E-04 -0.44259E-04 240 0.741E-02 0.231E-02
DAV: 3 -0.116534304470E+03 0.69481E-06 -0.13126E-05 224 0.167E-02
196 F= -.11653430E+03 E0= -.11653822E+03 d E =-.187630E-03 mag= 0.0000
trial-energy change: -0.000188 1 .order -0.000187 -0.000238 -0.000136
step: 0.7786(harm= 0.7786) dis= 0.00282 next Energy= -116.534394 (dE=-0.277E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534328428E+03 -0.23264E-04 -0.36804E-02 240 0.763E-01 0.590E-02
DAV: 2 -0.116534382533E+03 -0.54105E-04 -0.78528E-04 240 0.991E-02 0.300E-02
DAV: 3 -0.116534379593E+03 0.29403E-05 -0.23411E-05 224 0.208E-02
197 F= -.11653438E+03 E0= -.11653830E+03 d E =-.262753E-03 mag= 0.0000
curvature: -2.12 expect dE=-0.241E-02 dE for cont linesearch -0.549E-06
trial: gam= 1.67574 g(F)= 0.114E-02 g(S)= 0.000E+00 ort =-0.317E-04 (trialstep = 0.138E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534494433E+03 -0.11190E-03 -0.90131E-03 240 0.378E-01 0.265E-02
DAV: 2 -0.116534505810E+03 -0.11377E-04 -0.18041E-04 272 0.476E-02 0.166E-02
DAV: 3 -0.116534505003E+03 0.80721E-06 -0.64790E-06 208 0.114E-02
198 F= -.11653451E+03 E0= -.11653842E+03 d E =-.125410E-03 mag= 0.0000
trial-energy change: -0.000125 1 .order -0.000126 -0.000149 -0.000103
step: 0.4408(harm= 0.4408) dis= 0.00288 next Energy= -116.534619 (dE=-0.239E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534551412E+03 -0.45602E-04 -0.44765E-02 240 0.840E-01 0.573E-02
DAV: 2 -0.116534612651E+03 -0.61239E-04 -0.91299E-04 224 0.108E-01 0.362E-02
DAV: 3 -0.116534608130E+03 0.45209E-05 -0.35908E-05 272 0.268E-02
199 F= -.11653461E+03 E0= -.11653853E+03 d E =-.228537E-03 mag= 0.0000
curvature: -2.42 expect dE=-0.261E-02 dE for cont linesearch -0.230E-06
trial: gam= 0.81172 g(F)= 0.108E-02 g(S)= 0.000E+00 ort =-0.337E-04 (trialstep = 0.198E+00)
search vector abs. value= 0.888E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534758711E+03 -0.14606E-03 -0.17090E-02 216 0.527E-01 0.397E-02
DAV: 2 -0.116534784813E+03 -0.26102E-04 -0.37872E-04 272 0.704E-02 0.213E-02
DAV: 3 -0.116534783667E+03 0.11463E-05 -0.88654E-06 192 0.147E-02
200 F= -.11653478E+03 E0= -.11653870E+03 d E =-.175537E-03 mag= 0.0000
trial-energy change: -0.000176 1 .order -0.000173 -0.000208 -0.000138
step: 0.5848(harm= 0.5848) dis= 0.00321 next Energy= -116.534915 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534794273E+03 -0.94601E-05 -0.65389E-02 240 0.103E+00 0.758E-02
DAV: 2 -0.116534894348E+03 -0.10007E-03 -0.14248E-03 256 0.136E-01 0.406E-02
DAV: 3 -0.116534882565E+03 0.11783E-04 -0.37471E-05 256 0.299E-02 0.227E-02
DAV: 4 -0.116534885549E+03 -0.29837E-05 -0.38446E-05 256 0.286E-02
201 F= -.11653489E+03 E0= -.11653880E+03 d E =-.277419E-03 mag= 0.0000
curvature: -2.47 expect dE=-0.232E-02 dE for cont linesearch -0.117E-04
ZBRENT: interpolating
opt : 0.4966 next Energy= -116.534895 (dE=-0.286E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534883346E+03 -0.78066E-06 -0.33514E-03 256 0.233E-01 0.156E-02
DAV: 2 -0.116534888367E+03 -0.50207E-05 -0.70394E-05 256 0.307E-02
202 F= -.11653489E+03 E0= -.11653880E+03 d E =-.280237E-03 mag= 0.0000
curvature: -1.91 expect dE=-0.125E-02 dE for cont linesearch -0.138E-05
trial: gam= 0.53264 g(F)= 0.656E-03 g(S)= 0.000E+00 ort = 0.802E-04 (trialstep = 0.258E+00)
search vector abs. value= 0.326E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535016824E+03 -0.13348E-03 -0.10725E-02 256 0.416E-01 0.270E-02
DAV: 2 -0.116535035768E+03 -0.18943E-04 -0.22728E-04 232 0.538E-02 0.149E-02
DAV: 3 -0.116535034931E+03 0.83720E-06 -0.65048E-06 208 0.117E-02
203 F= -.11653503E+03 E0= -.11653895E+03 d E =-.146564E-03 mag= 0.0000
trial-energy change: -0.000147 1 .order -0.000149 -0.000180 -0.000117
step: 0.7356(harm= 0.7356) dis= 0.00241 next Energy= -116.535145 (dE=-0.257E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535098514E+03 -0.62747E-04 -0.36402E-02 216 0.766E-01 0.541E-02
DAV: 2 -0.116535149520E+03 -0.51006E-04 -0.72809E-04 272 0.968E-02 0.313E-02
DAV: 3 -0.116535144966E+03 0.45536E-05 -0.25596E-05 272 0.221E-02
204 F= -.11653514E+03 E0= -.11653906E+03 d E =-.256600E-03 mag= 0.0000
curvature: -1.72 expect dE=-0.206E-02 dE for cont linesearch -0.997E-07
trial: gam= 1.87353 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.138E-04 (trialstep = 0.908E-01)
search vector abs. value= 0.127E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535243646E+03 -0.94126E-04 -0.45331E-03 256 0.271E-01 0.199E-02
DAV: 2 -0.116535247903E+03 -0.42572E-05 -0.80644E-05 256 0.332E-02
205 F= -.11653525E+03 E0= -.11653917E+03 d E =-.102937E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000103 1 .order -0.000099 -0.000111 -0.000087
step: 0.3631(harm= 0.4225) dis= 0.00232 next Energy= -116.535403 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535352007E+03 -0.10836E-03 -0.41827E-02 240 0.821E-01 0.580E-02
DAV: 2 -0.116535400745E+03 -0.48738E-04 -0.80684E-04 256 0.102E-01 0.355E-02
DAV: 3 -0.116535397855E+03 0.28901E-05 -0.39983E-05 256 0.257E-02
206 F= -.11653540E+03 E0= -.11653932E+03 d E =-.252889E-03 mag= 0.0000
curvature: -2.12 expect dE=-0.107E-02 dE for cont linesearch -0.235E-05
ZBRENT: extrapolating
opt : 0.4015 next Energy= -116.535400 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535401691E+03 -0.94555E-06 -0.77350E-04 256 0.113E-01 0.993E-03
DAV: 2 -0.116535402214E+03 -0.52304E-06 -0.12314E-05 256 0.137E-02
207 F= -.11653540E+03 E0= -.11653933E+03 d E =-.257247E-03 mag= 0.0000
curvature: -2.05 expect dE=-0.122E-02 dE for cont linesearch -0.433E-07
trial: gam= 0.51457 g(F)= 0.597E-03 g(S)= 0.000E+00 ort = 0.164E-04 (trialstep = 0.153E+00)
search vector abs. value= 0.397E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535484684E+03 -0.82994E-04 -0.31302E-03 256 0.221E-01 0.174E-02
DAV: 2 -0.116535489665E+03 -0.49807E-05 -0.67563E-05 288 0.297E-02
208 F= -.11653549E+03 E0= -.11653941E+03 d E =-.874512E-04 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000087 1 .order -0.000085 -0.000093 -0.000078
step: 0.6117(harm= 0.9878) dis= 0.00226 next Energy= -116.535701 (dE=-0.299E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535609390E+03 -0.12471E-03 -0.28148E-02 232 0.663E-01 0.520E-02
DAV: 2 -0.116535643566E+03 -0.34175E-04 -0.56617E-04 272 0.866E-02 0.341E-02
DAV: 3 -0.116535641628E+03 0.19381E-05 -0.31680E-05 240 0.243E-02
209 F= -.11653564E+03 E0= -.11653956E+03 d E =-.239414E-03 mag= 0.0000
curvature: -2.59 expect dE=-0.125E-02 dE for cont linesearch -0.139E-04
ZBRENT: extrapolating
opt : 0.7955 next Energy= -116.535655 (dE=-0.253E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535656064E+03 -0.12498E-04 -0.44134E-03 240 0.264E-01 0.211E-02
DAV: 2 -0.116535661275E+03 -0.52111E-05 -0.93194E-05 272 0.360E-02
210 F= -.11653566E+03 E0= -.11653958E+03 d E =-.259061E-03 mag= 0.0000
curvature: -2.50 expect dE=-0.179E-02 dE for cont linesearch -0.487E-07
trial: gam= 1.15038 g(F)= 0.718E-03 g(S)= 0.000E+00 ort = 0.880E-05 (trialstep = 0.186E+00)
search vector abs. value= 0.600E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535764106E+03 -0.10804E-03 -0.84140E-03 240 0.365E-01 0.285E-02
DAV: 2 -0.116535773129E+03 -0.90229E-05 -0.16296E-04 304 0.452E-02 0.188E-02
DAV: 3 -0.116535773312E+03 -0.18353E-06 -0.75867E-06 192 0.117E-02
211 F= -.11653577E+03 E0= -.11653969E+03 d E =-.112037E-03 mag= 0.0000
trial-energy change: -0.000112 1 .order -0.000111 -0.000136 -0.000086
step: 0.5074(harm= 0.5074) dis= 0.00228 next Energy= -116.535846 (dE=-0.185E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535812985E+03 -0.39856E-04 -0.24784E-02 256 0.626E-01 0.405E-02
DAV: 2 -0.116535845828E+03 -0.32843E-04 -0.48297E-04 256 0.782E-02 0.271E-02
DAV: 3 -0.116535843415E+03 0.24134E-05 -0.17326E-05 240 0.174E-02
212 F= -.11653584E+03 E0= -.11653976E+03 d E =-.182140E-03 mag= -0.0000
curvature: -2.09 expect dE=-0.237E-02 dE for cont linesearch -0.338E-07
trial: gam= 1.64163 g(F)= 0.114E-02 g(S)= 0.000E+00 ort =-0.986E-05 (trialstep = 0.871E-01)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535932068E+03 -0.86240E-04 -0.52812E-03 240 0.291E-01 0.202E-02
DAV: 2 -0.116535937983E+03 -0.59154E-05 -0.90502E-05 224 0.344E-02
213 F= -.11653594E+03 E0= -.11653986E+03 d E =-.945685E-04 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000095 1 .order -0.000090 -0.000098 -0.000082
step: 0.3483(harm= 0.5487) dis= 0.00269 next Energy= -116.536151 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536091699E+03 -0.15963E-03 -0.48616E-02 240 0.879E-01 0.616E-02
DAV: 2 -0.116536146929E+03 -0.55230E-04 -0.86224E-04 256 0.106E-01 0.374E-02
DAV: 3 -0.116536147854E+03 -0.92468E-06 -0.32649E-05 256 0.251E-02
214 F= -.11653615E+03 E0= -.11654007E+03 d E =-.304439E-03 mag= -0.0000
curvature: -3.43 expect dE=-0.257E-02 dE for cont linesearch -0.705E-04
ZBRENT: increasing intervall
opt : 0.8707 next Energy= -116.536278 (dE=-0.434E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536028078E+03 0.11885E-03 -0.19344E-01 240 0.175E+00 0.115E-01
DAV: 2 -0.116536270665E+03 -0.24259E-03 -0.34343E-03 240 0.212E-01 0.685E-02
DAV: 3 -0.116536266512E+03 0.41531E-05 -0.11748E-04 256 0.468E-02 0.350E-02
DAV: 4 -0.116536280792E+03 -0.14280E-04 -0.55819E-05 240 0.333E-02 0.696E-03
DAV: 5 -0.116536280999E+03 -0.20734E-06 -0.11086E-05 240 0.133E-02
215 F= -.11653628E+03 E0= -.11654021E+03 d E =-.437585E-03 mag= -0.0000
curvature: -6.33 expect dE=-0.103E-01 dE for cont linesearch -0.833E-05
trial: gam= 1.32034 g(F)= 0.162E-02 g(S)= 0.000E+00 ort =-0.151E-03 (trialstep = 0.134E+00)
search vector abs. value= 0.313E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536422032E+03 -0.14124E-03 -0.21590E-02 224 0.582E-01 0.392E-02
DAV: 2 -0.116536450573E+03 -0.28541E-04 -0.39597E-04 256 0.703E-02 0.232E-02
DAV: 3 -0.116536451079E+03 -0.50629E-06 -0.10431E-05 176 0.140E-02
216 F= -.11653645E+03 E0= -.11654038E+03 d E =-.170080E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000170 1 .order -0.000169 -0.000192 -0.000146
step: 0.5375(harm= 0.5648) dis= 0.00608 next Energy= -116.536684 (dE=-0.403E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536391169E+03 0.59404E-04 -0.19258E-01 208 0.174E+00 0.117E-01
DAV: 2 -0.116536635412E+03 -0.24424E-03 -0.34360E-03 240 0.207E-01 0.695E-02
DAV: 3 -0.116536634613E+03 0.79854E-06 -0.10716E-04 240 0.410E-02 0.351E-02
DAV: 4 -0.116536647304E+03 -0.12691E-04 -0.49884E-05 240 0.302E-02 0.589E-03
DAV: 5 -0.116536648361E+03 -0.10575E-05 -0.90852E-06 224 0.120E-02
217 F= -.11653665E+03 E0= -.11654058E+03 d E =-.367362E-03 mag= -0.0000
curvature: -6.18 expect dE=-0.135E-01 dE for cont linesearch -0.463E-05
trial: gam= 1.22628 g(F)= 0.218E-02 g(S)= 0.000E+00 ort =-0.153E-03 (trialstep = 0.138E+00)
search vector abs. value= 0.489E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536838623E+03 -0.19132E-03 -0.35424E-02 240 0.744E-01 0.490E-02
DAV: 2 -0.116536883228E+03 -0.44605E-04 -0.65854E-04 256 0.912E-02 0.302E-02
DAV: 3 -0.116536882482E+03 0.74565E-06 -0.21680E-05 208 0.185E-02
218 F= -.11653688E+03 E0= -.11654082E+03 d E =-.234121E-03 mag= -0.0000
trial-energy change: -0.000234 1 .order -0.000233 -0.000274 -0.000192
step: 0.4579(harm= 0.4579) dis= 0.00651 next Energy= -116.537104 (dE=-0.456E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536862619E+03 0.20609E-04 -0.19004E-01 240 0.172E+00 0.114E-01
DAV: 2 -0.116537090215E+03 -0.22760E-03 -0.34231E-03 256 0.208E-01 0.709E-02
DAV: 3 -0.116537085574E+03 0.46402E-05 -0.12685E-04 240 0.428E-02 0.345E-02
DAV: 4 -0.116537100088E+03 -0.14514E-04 -0.52015E-05 240 0.293E-02 0.786E-03
DAV: 5 -0.116537100686E+03 -0.59818E-06 -0.74594E-06 224 0.120E-02
219 F= -.11653710E+03 E0= -.11654103E+03 d E =-.452325E-03 mag= -0.0000
curvature: -5.62 expect dE=-0.114E-01 dE for cont linesearch -0.123E-05
trial: gam= 0.93591 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.447E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537354136E+03 -0.25405E-03 -0.71900E-02 208 0.106E+00 0.683E-02
DAV: 2 -0.116537446322E+03 -0.92186E-04 -0.12679E-03 224 0.128E-01 0.427E-02
DAV: 3 -0.116537443728E+03 0.25941E-05 -0.41012E-05 256 0.269E-02
220 F= -.11653744E+03 E0= -.11654138E+03 d E =-.343042E-03 mag= -0.0000
trial-energy change: -0.000343 1 .order -0.000334 -0.000390 -0.000279
step: 0.7076(harm= 0.7076) dis= 0.00895 next Energy= -116.537785 (dE=-0.684E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537295272E+03 0.15105E-03 -0.44888E-01 208 0.265E+00 0.173E-01
DAV: 2 -0.116537844186E+03 -0.54891E-03 -0.77178E-03 256 0.316E-01 0.107E-01
DAV: 3 -0.116537823447E+03 0.20740E-04 -0.24726E-04 240 0.637E-02 0.509E-02
DAV: 4 -0.116537855786E+03 -0.32339E-04 -0.14001E-04 240 0.488E-02 0.128E-02
DAV: 5 -0.116537853903E+03 0.18830E-05 -0.21103E-05 256 0.211E-02
221 F= -.11653785E+03 E0= -.11654179E+03 d E =-.753216E-03 mag= -0.0000
curvature: -8.18 expect dE=-0.101E-01 dE for cont linesearch -0.148E-05
trial: gam= 0.55522 g(F)= 0.124E-02 g(S)= 0.000E+00 ort = 0.899E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538079157E+03 -0.22337E-03 -0.53774E-02 224 0.921E-01 0.614E-02
DAV: 2 -0.116538141725E+03 -0.62569E-04 -0.96035E-04 256 0.110E-01 0.375E-02
DAV: 3 -0.116538138280E+03 0.34453E-05 -0.37468E-05 256 0.256E-02
222 F= -.11653814E+03 E0= -.11654208E+03 d E =-.284377E-03 mag= -0.0000
trial-energy change: -0.000284 1 .order -0.000278 -0.000390 -0.000167
step: 0.5295(harm= 0.5295) dis= 0.00350 next Energy= -116.538195 (dE=-0.341E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538182267E+03 -0.40542E-04 -0.29589E-02 224 0.684E-01 0.474E-02
DAV: 2 -0.116538212564E+03 -0.30297E-04 -0.49774E-04 304 0.791E-02 0.292E-02
DAV: 3 -0.116538211334E+03 0.12298E-05 -0.18291E-05 256 0.177E-02
223 F= -.11653821E+03 E0= -.11654216E+03 d E =-.357431E-03 mag= -0.0000
curvature: -3.11 expect dE=-0.490E-02 dE for cont linesearch -0.137E-06
trial: gam= 1.35430 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.258E-04 (trialstep = 0.179E+00)
search vector abs. value= 0.294E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538415138E+03 -0.20257E-03 -0.33616E-02 240 0.725E-01 0.496E-02
DAV: 2 -0.116538450677E+03 -0.35538E-04 -0.55567E-04 256 0.845E-02 0.313E-02
DAV: 3 -0.116538450297E+03 0.37962E-06 -0.22952E-05 240 0.199E-02
224 F= -.11653845E+03 E0= -.11654240E+03 d E =-.238963E-03 mag= -0.0000
trial-energy change: -0.000239 1 .order -0.000234 -0.000289 -0.000179
step: 0.4710(harm= 0.4710) dis= 0.00435 next Energy= -116.538591 (dE=-0.379E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538504970E+03 -0.54293E-04 -0.89234E-02 240 0.118E+00 0.795E-02
DAV: 2 -0.116538602150E+03 -0.97180E-04 -0.14764E-03 256 0.138E-01 0.504E-02
DAV: 3 -0.116538598751E+03 0.33990E-05 -0.60721E-05 256 0.312E-02
225 F= -.11653860E+03 E0= -.11654255E+03 d E =-.387417E-03 mag= -0.0000
curvature: -4.29 expect dE=-0.425E-02 dE for cont linesearch -0.348E-06
trial: gam= 0.64943 g(F)= 0.990E-03 g(S)= 0.000E+00 ort =-0.488E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538771330E+03 -0.16918E-03 -0.26804E-02 256 0.639E-01 0.456E-02
DAV: 2 -0.116538800872E+03 -0.29541E-04 -0.43650E-04 288 0.746E-02 0.289E-02
DAV: 3 -0.116538800807E+03 0.64323E-07 -0.16267E-05 208 0.180E-02
226 F= -.11653880E+03 E0= -.11654275E+03 d E =-.202056E-03 mag= -0.0000
trial-energy change: -0.000202 1 .order -0.000191 -0.000228 -0.000155
step: 0.7415(harm= 0.7415) dis= 0.00518 next Energy= -116.538954 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538814244E+03 -0.13372E-04 -0.12188E-01 224 0.136E+00 0.937E-02
DAV: 2 -0.116538959375E+03 -0.14513E-03 -0.21008E-03 272 0.164E-01 0.602E-02
DAV: 3 -0.116538949440E+03 0.99347E-05 -0.78447E-05 240 0.380E-02
227 F= -.11653895E+03 E0= -.11654290E+03 d E =-.350689E-03 mag= -0.0000
curvature: -5.15 expect dE=-0.603E-02 dE for cont linesearch -0.151E-05
trial: gam= 1.20262 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.625E-04 (trialstep = 0.222E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539118228E+03 -0.15885E-03 -0.32277E-02 256 0.705E-01 0.505E-02
DAV: 2 -0.116539151467E+03 -0.33239E-04 -0.53684E-04 272 0.831E-02 0.321E-02
DAV: 3 -0.116539153136E+03 -0.16689E-05 -0.23546E-05 224 0.199E-02
228 F= -.11653915E+03 E0= -.11654310E+03 d E =-.203696E-03 mag= -0.0000
trial-energy change: -0.000204 1 .order -0.000190 -0.000244 -0.000136
step: 0.5036(harm= 0.5036) dis= 0.00462 next Energy= -116.539226 (dE=-0.276E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539177781E+03 -0.26314E-04 -0.52468E-02 240 0.896E-01 0.626E-02
DAV: 2 -0.116539236188E+03 -0.58407E-04 -0.88228E-04 224 0.106E-01 0.405E-02
DAV: 3 -0.116539235461E+03 0.72622E-06 -0.38121E-05 240 0.256E-02
229 F= -.11653924E+03 E0= -.11654319E+03 d E =-.286021E-03 mag= -0.0000
curvature: -4.66 expect dE=-0.711E-02 dE for cont linesearch -0.118E-05
trial: gam= 1.21017 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.717E-04 (trialstep = 0.182E+00)
search vector abs. value= 0.310E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539424708E+03 -0.18852E-03 -0.32573E-02 224 0.710E-01 0.513E-02
DAV: 2 -0.116539458668E+03 -0.33960E-04 -0.54895E-04 256 0.836E-02 0.316E-02
DAV: 3 -0.116539459076E+03 -0.40795E-06 -0.22279E-05 224 0.193E-02
230 F= -.11653946E+03 E0= -.11654341E+03 d E =-.223614E-03 mag= -0.0000
trial-energy change: -0.000224 1 .order -0.000216 -0.000262 -0.000169
step: 0.5130(harm= 0.5130) dis= 0.00598 next Energy= -116.539605 (dE=-0.370E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539484035E+03 -0.25367E-04 -0.10849E-01 240 0.129E+00 0.920E-02
DAV: 2 -0.116539602382E+03 -0.11835E-03 -0.18313E-03 256 0.153E-01 0.572E-02
DAV: 3 -0.116539598594E+03 0.37877E-05 -0.66005E-05 256 0.326E-02
231 F= -.11653960E+03 E0= -.11654355E+03 d E =-.363133E-03 mag= -0.0000
curvature: -5.53 expect dE=-0.649E-02 dE for cont linesearch -0.219E-05
trial: gam= 0.75585 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.248E+00)
search vector abs. value= 0.187E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539791823E+03 -0.18944E-03 -0.38620E-02 224 0.770E-01 0.551E-02
DAV: 2 -0.116539831199E+03 -0.39376E-04 -0.60896E-04 224 0.900E-02 0.340E-02
DAV: 3 -0.116539830581E+03 0.61789E-06 -0.28308E-05 288 0.225E-02
232 F= -.11653983E+03 E0= -.11654379E+03 d E =-.231987E-03 mag= -0.0000
trial-energy change: -0.000232 1 .order -0.000223 -0.000270 -0.000176
step: 0.7144(harm= 0.7144) dis= 0.00658 next Energy= -116.539988 (dE=-0.389E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539849725E+03 -0.18526E-04 -0.13773E-01 208 0.145E+00 0.102E-01
DAV: 2 -0.116539994697E+03 -0.14497E-03 -0.22083E-03 256 0.172E-01 0.629E-02
DAV: 3 -0.116539988201E+03 0.64956E-05 -0.99521E-05 240 0.418E-02
233 F= -.11653999E+03 E0= -.11654395E+03 d E =-.389607E-03 mag= -0.0000
curvature: -6.14 expect dE=-0.629E-02 dE for cont linesearch -0.122E-05
trial: gam= 0.83731 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.610E-04 (trialstep = 0.341E+00)
search vector abs. value= 0.141E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540156445E+03 -0.16175E-03 -0.52583E-02 224 0.881E-01 0.663E-02
DAV: 2 -0.116540197820E+03 -0.41375E-04 -0.78604E-04 272 0.982E-02 0.412E-02
DAV: 3 -0.116540195887E+03 0.19331E-05 -0.47301E-05 224 0.259E-02
234 F= -.11654020E+03 E0= -.11654416E+03 d E =-.207686E-03 mag= -0.0000
trial-energy change: -0.000208 1 .order -0.000188 -0.000332 -0.000044
step: 0.3931(harm= 0.3931) dis= 0.00304 next Energy= -116.540179 (dE=-0.191E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540203960E+03 -0.61396E-05 -0.11654E-03 256 0.133E-01 0.118E-02
DAV: 2 -0.116540205231E+03 -0.12711E-05 -0.13970E-05 224 0.142E-02
235 F= -.11654021E+03 E0= -.11654417E+03 d E =-.217030E-03 mag= -0.0000
curvature: -2.84 expect dE=-0.250E-02 dE for cont linesearch -0.128E-07
trial: gam= 0.83862 g(F)= 0.879E-03 g(S)= 0.000E+00 ort = 0.796E-05 (trialstep = 0.352E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540400449E+03 -0.19649E-03 -0.37409E-02 256 0.750E-01 0.562E-02
DAV: 2 -0.116540437165E+03 -0.36716E-04 -0.61327E-04 256 0.906E-02 0.378E-02
DAV: 3 -0.116540435130E+03 0.20355E-05 -0.38387E-05 256 0.276E-02
236 F= -.11654044E+03 E0= -.11654440E+03 d E =-.229899E-03 mag= -0.0000
trial-energy change: -0.000230 1 .order -0.000224 -0.000312 -0.000137
step: 0.6284(harm= 0.6284) dis= 0.00410 next Energy= -116.540484 (dE=-0.278E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540471524E+03 -0.34359E-04 -0.22886E-02 240 0.588E-01 0.439E-02
DAV: 2 -0.116540493797E+03 -0.22273E-04 -0.39106E-04 256 0.731E-02 0.293E-02
DAV: 3 -0.116540491833E+03 0.19640E-05 -0.15869E-05 240 0.191E-02
237 F= -.11654049E+03 E0= -.11654445E+03 d E =-.286602E-03 mag= -0.0000
curvature: -3.82 expect dE=-0.285E-02 dE for cont linesearch -0.420E-06
trial: gam= 0.88147 g(F)= 0.745E-03 g(S)= 0.000E+00 ort = 0.344E-04 (trialstep = 0.407E+00)
search vector abs. value= 0.918E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540660470E+03 -0.16667E-03 -0.47675E-02 240 0.859E-01 0.640E-02
DAV: 2 -0.116540713589E+03 -0.53119E-04 -0.76992E-04 256 0.101E-01 0.371E-02
DAV: 3 -0.116540713101E+03 0.48866E-06 -0.22579E-05 240 0.199E-02
238 F= -.11654071E+03 E0= -.11654468E+03 d E =-.221268E-03 mag= 0.0000
trial-energy change: -0.000221 1 .order -0.000225 -0.000315 -0.000134
step: 0.7081(harm= 0.7081) dis= 0.00435 next Energy= -116.540766 (dE=-0.274E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540737646E+03 -0.24057E-04 -0.25784E-02 224 0.633E-01 0.477E-02
DAV: 2 -0.116540764681E+03 -0.27034E-04 -0.39499E-04 272 0.721E-02 0.276E-02
DAV: 3 -0.116540765004E+03 -0.32346E-06 -0.89363E-06 208 0.135E-02
239 F= -.11654077E+03 E0= -.11654473E+03 d E =-.273171E-03 mag= -0.0000
curvature: -4.20 expect dE=-0.311E-02 dE for cont linesearch -0.594E-07
trial: gam= 1.01264 g(F)= 0.741E-03 g(S)= 0.000E+00 ort = 0.114E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540909120E+03 -0.14444E-03 -0.56717E-02 240 0.930E-01 0.664E-02
DAV: 2 -0.116540963512E+03 -0.54393E-04 -0.85288E-04 224 0.106E-01 0.415E-02
DAV: 3 -0.116540961472E+03 0.20407E-05 -0.46787E-05 272 0.282E-02
240 F= -.11654096E+03 E0= -.11654493E+03 d E =-.196467E-03 mag= 0.0000
trial-energy change: -0.000196 1 .order -0.000196 -0.000317 -0.000075
step: 0.5520(harm= 0.5520) dis= 0.00367 next Energy= -116.540973 (dE=-0.208E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540973395E+03 -0.98823E-05 -0.52898E-03 240 0.285E-01 0.223E-02
DAV: 2 -0.116540978150E+03 -0.47555E-05 -0.78735E-05 288 0.323E-02
241 F= -.11654098E+03 E0= -.11654495E+03 d E =-.213146E-03 mag= 0.0000
curvature: -3.73 expect dE=-0.371E-02 dE for cont linesearch -0.867E-07
trial: gam= 1.27504 g(F)= 0.995E-03 g(S)= 0.000E+00 ort =-0.154E-04 (trialstep = 0.260E+00)
search vector abs. value= 0.175E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541142552E+03 -0.16916E-03 -0.36644E-02 224 0.738E-01 0.571E-02
DAV: 2 -0.116541170815E+03 -0.28263E-04 -0.53859E-04 240 0.847E-02 0.362E-02
DAV: 3 -0.116541172325E+03 -0.15098E-05 -0.28754E-05 224 0.235E-02
242 F= -.11654117E+03 E0= -.11654514E+03 d E =-.194174E-03 mag= -0.0000
trial-energy change: -0.000194 1 .order -0.000187 -0.000254 -0.000121
step: 0.4961(harm= 0.4961) dis= 0.00434 next Energy= -116.541220 (dE=-0.242E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541200524E+03 -0.29709E-04 -0.29854E-02 240 0.667E-01 0.475E-02
DAV: 2 -0.116541227716E+03 -0.27192E-04 -0.43987E-04 256 0.763E-02 0.303E-02
DAV: 3 -0.116541227822E+03 -0.10591E-06 -0.19371E-05 208 0.203E-02
243 F= -.11654123E+03 E0= -.11654520E+03 d E =-.249672E-03 mag= -0.0000
curvature: -4.45 expect dE=-0.307E-02 dE for cont linesearch -0.529E-08
trial: gam= 0.72067 g(F)= 0.688E-03 g(S)= 0.000E+00 ort = 0.456E-05 (trialstep = 0.307E+00)
search vector abs. value= 0.979E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541390285E+03 -0.16257E-03 -0.25715E-02 240 0.614E-01 0.454E-02
DAV: 2 -0.116541410378E+03 -0.20093E-04 -0.33463E-04 256 0.665E-02 0.287E-02
DAV: 3 -0.116541411983E+03 -0.16049E-05 -0.23712E-05 240 0.195E-02
244 F= -.11654141E+03 E0= -.11654538E+03 d E =-.184161E-03 mag= -0.0000
trial-energy change: -0.000184 1 .order -0.000179 -0.000213 -0.000145
step: 0.9651(harm= 0.9651) dis= 0.00630 next Energy= -116.541562 (dE=-0.334E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541507436E+03 -0.97058E-04 -0.11870E-01 224 0.132E+00 0.978E-02
DAV: 2 -0.116541601957E+03 -0.94521E-04 -0.15891E-03 256 0.145E-01 0.620E-02
DAV: 3 -0.116541600540E+03 0.14166E-05 -0.98713E-05 240 0.401E-02
245 F= -.11654160E+03 E0= -.11654557E+03 d E =-.372719E-03 mag= -0.0000
curvature: -6.83 expect dE=-0.644E-02 dE for cont linesearch -0.135E-05
trial: gam= 1.18032 g(F)= 0.943E-03 g(S)= 0.000E+00 ort = 0.440E-04 (trialstep = 0.293E+00)
search vector abs. value= 0.147E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541795406E+03 -0.19345E-03 -0.34536E-02 240 0.716E-01 0.545E-02
DAV: 2 -0.116541823911E+03 -0.28505E-04 -0.49263E-04 256 0.792E-02 0.348E-02
DAV: 3 -0.116541825417E+03 -0.15060E-05 -0.24468E-05 224 0.204E-02
246 F= -.11654183E+03 E0= -.11654580E+03 d E =-.224877E-03 mag= -0.0000
trial-energy change: -0.000225 1 .order -0.000211 -0.000291 -0.000130
step: 0.5290(harm= 0.5290) dis= 0.00423 next Energy= -116.541864 (dE=-0.263E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541859454E+03 -0.35543E-04 -0.22580E-02 240 0.578E-01 0.431E-02
DAV: 2 -0.116541878841E+03 -0.19387E-04 -0.31962E-04 272 0.639E-02 0.275E-02
DAV: 3 -0.116541879683E+03 -0.84247E-06 -0.13111E-05 192 0.156E-02
247 F= -.11654188E+03 E0= -.11654586E+03 d E =-.279143E-03 mag= -0.0000
curvature: -3.90 expect dE=-0.462E-02 dE for cont linesearch -0.145E-07
trial: gam= 1.42223 g(F)= 0.118E-02 g(S)= 0.000E+00 ort = 0.738E-05 (trialstep = 0.161E+00)
search vector abs. value= 0.309E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542028001E+03 -0.14916E-03 -0.21699E-02 256 0.563E-01 0.423E-02
DAV: 2 -0.116542042521E+03 -0.14520E-04 -0.28221E-04 224 0.605E-02 0.263E-02
DAV: 3 -0.116542043855E+03 -0.13340E-05 -0.17591E-05 208 0.177E-02
248 F= -.11654204E+03 E0= -.11654603E+03 d E =-.164172E-03 mag= -0.0000
trial-energy change: -0.000164 1 .order -0.000163 -0.000193 -0.000134
step: 0.5278(harm= 0.5278) dis= 0.00609 next Energy= -116.542195 (dE=-0.315E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542123620E+03 -0.81099E-04 -0.11228E-01 208 0.128E+00 0.961E-02
DAV: 2 -0.116542201575E+03 -0.77955E-04 -0.14736E-03 240 0.139E-01 0.600E-02
DAV: 3 -0.116542204199E+03 -0.26242E-05 -0.87631E-05 256 0.383E-02
249 F= -.11654220E+03 E0= -.11654619E+03 d E =-.324516E-03 mag= -0.0000
curvature: -6.83 expect dE=-0.732E-02 dE for cont linesearch -0.416E-07
trial: gam= 0.69497 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.137E-04 (trialstep = 0.235E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542398989E+03 -0.19741E-03 -0.25436E-02 240 0.608E-01 0.455E-02
DAV: 2 -0.116542416290E+03 -0.17301E-04 -0.32791E-04 216 0.654E-02 0.288E-02
DAV: 3 -0.116542418988E+03 -0.26977E-05 -0.23009E-05 240 0.211E-02
250 F= -.11654242E+03 E0= -.11654640E+03 d E =-.214789E-03 mag= -0.0000
trial-energy change: -0.000215 1 .order -0.000202 -0.000254 -0.000151
step: 0.5803(harm= 0.5803) dis= 0.00484 next Energy= -116.542518 (dE=-0.314E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542488479E+03 -0.72188E-04 -0.55720E-02 240 0.898E-01 0.653E-02
DAV: 2 -0.116542529326E+03 -0.40847E-04 -0.72680E-04 256 0.971E-02 0.416E-02
DAV: 3 -0.116542530828E+03 -0.15021E-05 -0.41785E-05 224 0.283E-02
251 F= -.11654253E+03 E0= -.11654651E+03 d E =-.326629E-03 mag= 0.0000
curvature: -4.30 expect dE=-0.405E-02 dE for cont linesearch -0.159E-06
trial: gam= 0.94608 g(F)= 0.942E-03 g(S)= 0.000E+00 ort =-0.244E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.152E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542695662E+03 -0.16634E-03 -0.40570E-02 240 0.768E-01 0.565E-02
DAV: 2 -0.116542723713E+03 -0.28050E-04 -0.55954E-04 240 0.833E-02 0.359E-02
DAV: 3 -0.116542724041E+03 -0.32812E-06 -0.43824E-05 224 0.266E-02
252 F= -.11654272E+03 E0= -.11654671E+03 d E =-.193213E-03 mag= 0.0000
trial-energy change: -0.000193 1 .order -0.000187 -0.000279 -0.000096
step: 0.4622(harm= 0.4622) dis= 0.00412 next Energy= -116.542743 (dE=-0.212E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542746311E+03 -0.22598E-04 -0.10916E-02 256 0.399E-01 0.303E-02
DAV: 2 -0.116542753628E+03 -0.73175E-05 -0.14660E-04 208 0.430E-02 0.194E-02
DAV: 3 -0.116542755286E+03 -0.16574E-05 -0.97848E-06 224 0.142E-02
253 F= -.11654276E+03 E0= -.11654674E+03 d E =-.224457E-03 mag= 0.0000
curvature: -3.83 expect dE=-0.420E-02 dE for cont linesearch -0.166E-06
trial: gam= 1.10338 g(F)= 0.110E-02 g(S)= 0.000E+00 ort = 0.257E-04 (trialstep = 0.259E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542950291E+03 -0.19666E-03 -0.34515E-02 208 0.711E-01 0.538E-02
DAV: 2 -0.116542977659E+03 -0.27367E-04 -0.48508E-04 240 0.796E-02 0.339E-02
DAV: 3 -0.116542980988E+03 -0.33291E-05 -0.24258E-05 240 0.206E-02
254 F= -.11654298E+03 E0= -.11654697E+03 d E =-.225702E-03 mag= 0.0000
trial-energy change: -0.000226 1 .order -0.000222 -0.000292 -0.000152
step: 0.5416(harm= 0.5416) dis= 0.00576 next Energy= -116.543060 (dE=-0.305E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543038085E+03 -0.60426E-04 -0.40763E-02 240 0.773E-01 0.589E-02
DAV: 2 -0.116543070052E+03 -0.31967E-04 -0.57246E-04 272 0.859E-02 0.373E-02
DAV: 3 -0.116543072733E+03 -0.26817E-05 -0.25827E-05 224 0.215E-02
255 F= -.11654307E+03 E0= -.11654706E+03 d E =-.317448E-03 mag= 0.0000
curvature: -4.73 expect dE=-0.277E-02 dE for cont linesearch -0.815E-07
trial: gam= 0.52740 g(F)= 0.585E-03 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.316E+00)
search vector abs. value= 0.608E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543208812E+03 -0.13876E-03 -0.15651E-02 272 0.477E-01 0.371E-02
DAV: 2 -0.116543219815E+03 -0.11003E-04 -0.23341E-04 272 0.559E-02 0.242E-02
DAV: 3 -0.116543221827E+03 -0.20117E-05 -0.24626E-05 240 0.224E-02
256 F= -.11654322E+03 E0= -.11654720E+03 d E =-.149093E-03 mag= 0.0000
trial-energy change: -0.000149 1 .order -0.000142 -0.000188 -0.000096
step: 0.6476(harm= 0.6476) dis= 0.00335 next Energy= -116.543265 (dE=-0.193E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543263951E+03 -0.44136E-04 -0.17353E-02 248 0.501E-01 0.389E-02
DAV: 2 -0.116543277852E+03 -0.13901E-04 -0.26375E-04 288 0.586E-02 0.258E-02
DAV: 3 -0.116543278595E+03 -0.74263E-06 -0.19626E-05 224 0.206E-02
257 F= -.11654328E+03 E0= -.11654726E+03 d E =-.205861E-03 mag= 0.0000
curvature: -3.31 expect dE=-0.299E-02 dE for cont linesearch -0.948E-07
trial: gam= 1.54923 g(F)= 0.902E-03 g(S)= 0.000E+00 ort = 0.132E-04 (trialstep = 0.150E+00)
search vector abs. value= 0.155E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543393338E+03 -0.11549E-03 -0.92112E-03 256 0.365E-01 0.286E-02
DAV: 2 -0.116543399853E+03 -0.65146E-05 -0.13165E-04 256 0.412E-02 0.180E-02
DAV: 3 -0.116543400812E+03 -0.95872E-06 -0.72169E-06 176 0.134E-02
258 F= -.11654340E+03 E0= -.11654738E+03 d E =-.122217E-03 mag= 0.0000
trial-energy change: -0.000122 1 .order -0.000120 -0.000138 -0.000102
step: 0.5809(harm= 0.5809) dis= 0.00454 next Energy= -116.543547 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543467113E+03 -0.67260E-04 -0.76737E-02 240 0.105E+00 0.803E-02
DAV: 2 -0.116543523456E+03 -0.56343E-04 -0.10443E-03 256 0.115E-01 0.508E-02
DAV: 3 -0.116543524435E+03 -0.97929E-06 -0.65430E-05 240 0.351E-02
259 F= -.11654352E+03 E0= -.11654751E+03 d E =-.245841E-03 mag= 0.0000
curvature: -4.89 expect dE=-0.606E-02 dE for cont linesearch -0.396E-05
trial: gam= 1.55534 g(F)= 0.124E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.952E-01)
search vector abs. value= 0.385E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543617116E+03 -0.93660E-04 -0.87712E-03 240 0.355E-01 0.285E-02
DAV: 2 -0.116543621664E+03 -0.45485E-05 -0.11050E-04 288 0.377E-02 0.177E-02
DAV: 3 -0.116543624530E+03 -0.28655E-05 -0.64273E-06 192 0.120E-02
260 F= -.11654362E+03 E0= -.11654761E+03 d E =-.100094E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000100 1 .order -0.000095 -0.000101 -0.000089
step: 0.3810(harm= 0.7997) dis= 0.00487 next Energy= -116.543950 (dE=-0.426E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543753128E+03 -0.13146E-03 -0.80539E-02 256 0.107E+00 0.808E-02
DAV: 2 -0.116543805992E+03 -0.52864E-04 -0.98727E-04 272 0.112E-01 0.515E-02
DAV: 3 -0.116543811877E+03 -0.58855E-05 -0.55399E-05 240 0.299E-02
261 F= -.11654381E+03 E0= -.11654780E+03 d E =-.287442E-03 mag= -0.0000
curvature: -9.35 expect dE=-0.896E-02 dE for cont linesearch -0.320E-04
ZBRENT: increasing intervall
opt : 0.9524 next Energy= -116.543691 (dE=-0.166E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543514549E+03 0.29144E-03 -0.32224E-01 208 0.215E+00 0.162E-01
DAV: 2 -0.116543740288E+03 -0.22574E-03 -0.39360E-03 256 0.223E-01 0.103E-01
DAV: 3 -0.116543748903E+03 -0.86153E-05 -0.21222E-04 240 0.572E-02 0.288E-02
DAV: 4 -0.116543760234E+03 -0.11331E-04 -0.49688E-05 272 0.287E-02 0.792E-03
DAV: 5 -0.116543759425E+03 0.80966E-06 -0.81176E-06 208 0.148E-02
262 F= -.11654376E+03 E0= -.11654775E+03 d E =-.234990E-03 mag= -0.0000
curvature: 35.37 expect dE= 0.107E+00 dE for cont linesearch 0.324E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5978 next Energy= -116.543851 (dE=-0.327E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543764712E+03 -0.44775E-05 -0.12435E-01 224 0.133E+00 0.100E-01
DAV: 2 -0.116543850469E+03 -0.85757E-04 -0.15122E-03 272 0.139E-01 0.640E-02
DAV: 3 -0.116543859254E+03 -0.87851E-05 -0.86861E-05 240 0.367E-02
263 F= -.11654386E+03 E0= -.11654785E+03 d E =-.334819E-03 mag= -0.0000
curvature: -4.30 expect dE=-0.599E-02 dE for cont linesearch -0.108E-05
trial: gam= 0.72318 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.986E-04 (trialstep = 0.196E+00)
search vector abs. value= 0.217E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544067766E+03 -0.21730E-03 -0.21163E-02 256 0.555E-01 0.418E-02
DAV: 2 -0.116544083247E+03 -0.15482E-04 -0.32202E-04 240 0.650E-02 0.271E-02
DAV: 3 -0.116544084110E+03 -0.86286E-06 -0.22599E-05 224 0.196E-02
264 F= -.11654408E+03 E0= -.11654807E+03 d E =-.224856E-03 mag= -0.0000
trial-energy change: -0.000225 1 .order -0.000222 -0.000287 -0.000157
step: 0.4314(harm= 0.4314) dis= 0.00447 next Energy= -116.544176 (dE=-0.316E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544167341E+03 -0.84093E-04 -0.30087E-02 240 0.664E-01 0.517E-02
DAV: 2 -0.116544189368E+03 -0.22027E-04 -0.45044E-04 240 0.763E-02 0.336E-02
DAV: 3 -0.116544191301E+03 -0.19332E-05 -0.31562E-05 240 0.235E-02
265 F= -.11654419E+03 E0= -.11654818E+03 d E =-.332047E-03 mag= -0.0000
curvature: -3.19 expect dE=-0.350E-02 dE for cont linesearch -0.927E-06
trial: gam= 0.78744 g(F)= 0.110E-02 g(S)= 0.000E+00 ort = 0.794E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.147E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544374644E+03 -0.18528E-03 -0.22486E-02 256 0.575E-01 0.464E-02
DAV: 2 -0.116544388978E+03 -0.14334E-04 -0.35726E-04 224 0.681E-02 0.291E-02
DAV: 3 -0.116544389130E+03 -0.15281E-06 -0.29773E-05 256 0.225E-02
266 F= -.11654439E+03 E0= -.11654838E+03 d E =-.197830E-03 mag= -0.0000
trial-energy change: -0.000198 1 .order -0.000196 -0.000282 -0.000109
step: 0.3964(harm= 0.3964) dis= 0.00331 next Energy= -116.544421 (dE=-0.230E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544419794E+03 -0.30817E-04 -0.89123E-03 240 0.362E-01 0.300E-02
DAV: 2 -0.116544425146E+03 -0.53514E-05 -0.13612E-04 256 0.424E-02 0.192E-02
DAV: 3 -0.116544426350E+03 -0.12043E-05 -0.11267E-05 208 0.146E-02
267 F= -.11654443E+03 E0= -.11654842E+03 d E =-.235049E-03 mag= -0.0000
curvature: -2.50 expect dE=-0.150E-02 dE for cont linesearch -0.222E-09
trial: gam= 0.63898 g(F)= 0.599E-03 g(S)= 0.000E+00 ort =-0.114E-05 (trialstep = 0.274E+00)
search vector abs. value= 0.658E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544547976E+03 -0.12283E-03 -0.13084E-02 256 0.436E-01 0.330E-02
DAV: 2 -0.116544556825E+03 -0.88488E-05 -0.18600E-04 256 0.504E-02 0.220E-02
DAV: 3 -0.116544558222E+03 -0.13966E-05 -0.17145E-05 224 0.187E-02
268 F= -.11654456E+03 E0= -.11654855E+03 d E =-.131872E-03 mag= -0.0000
trial-energy change: -0.000132 1 .order -0.000130 -0.000164 -0.000097
step: 0.6719(harm= 0.6719) dis= 0.00332 next Energy= -116.544627 (dE=-0.201E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544608832E+03 -0.52007E-04 -0.27762E-02 272 0.634E-01 0.473E-02
DAV: 2 -0.116544628724E+03 -0.19892E-04 -0.40124E-04 272 0.730E-02 0.319E-02
DAV: 3 -0.116544627854E+03 0.86935E-06 -0.30229E-05 240 0.228E-02
269 F= -.11654463E+03 E0= -.11654861E+03 d E =-.201505E-03 mag= 0.0000
curvature: -3.70 expect dE=-0.171E-02 dE for cont linesearch -0.747E-08
trial: gam= 0.66462 g(F)= 0.462E-03 g(S)= 0.000E+00 ort =-0.365E-05 (trialstep = 0.353E+00)
search vector abs. value= 0.336E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544719982E+03 -0.91258E-04 -0.12961E-02 256 0.441E-01 0.355E-02
DAV: 2 -0.116544730984E+03 -0.11002E-04 -0.25837E-04 256 0.576E-02 0.217E-02
DAV: 3 -0.116544729118E+03 0.18665E-05 -0.13574E-05 240 0.161E-02
270 F= -.11654473E+03 E0= -.11654871E+03 d E =-.101263E-03 mag= -0.0000
trial-energy change: -0.000101 1 .order -0.000103 -0.000162 -0.000043
step: 0.4796(harm= 0.4796) dis= 0.00162 next Energy= -116.544738 (dE=-0.110E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544737959E+03 -0.69749E-05 -0.16104E-03 240 0.156E-01 0.138E-02
DAV: 2 -0.116544738392E+03 -0.43319E-06 -0.25839E-05 272 0.200E-02
271 F= -.11654474E+03 E0= -.11654872E+03 d E =-.110538E-03 mag= -0.0000
curvature: -1.76 expect dE=-0.106E-02 dE for cont linesearch -0.494E-07
trial: gam= 1.33139 g(F)= 0.605E-03 g(S)= 0.000E+00 ort =-0.973E-05 (trialstep = 0.195E+00)
search vector abs. value= 0.654E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544833034E+03 -0.95075E-04 -0.70470E-03 224 0.325E-01 0.271E-02
DAV: 2 -0.116544838735E+03 -0.57004E-05 -0.11857E-04 272 0.395E-02 0.165E-02
DAV: 3 -0.116544840606E+03 -0.18710E-05 -0.54387E-06 192 0.118E-02
272 F= -.11654484E+03 E0= -.11654883E+03 d E =-.102213E-03 mag= 0.0000
trial-energy change: -0.000102 1 .order -0.000099 -0.000115 -0.000083
step: 0.6949(harm= 0.6949) dis= 0.00333 next Energy= -116.544944 (dE=-0.206E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544888476E+03 -0.49741E-04 -0.46481E-02 240 0.835E-01 0.635E-02
DAV: 2 -0.116544930852E+03 -0.42377E-04 -0.77716E-04 256 0.100E-01 0.380E-02
DAV: 3 -0.116544932822E+03 -0.19695E-05 -0.32500E-05 240 0.248E-02
273 F= -.11654493E+03 E0= -.11654893E+03 d E =-.194430E-03 mag= 0.0000
curvature: -3.84 expect dE=-0.242E-02 dE for cont linesearch -0.157E-05
trial: gam= 1.09435 g(F)= 0.631E-03 g(S)= 0.000E+00 ort =-0.517E-04 (trialstep = 0.231E+00)
search vector abs. value= 0.836E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545033654E+03 -0.10280E-03 -0.12471E-02 240 0.427E-01 0.356E-02
DAV: 2 -0.116545043347E+03 -0.96930E-05 -0.19326E-04 272 0.514E-02 0.208E-02
DAV: 3 -0.116545043906E+03 -0.55881E-06 -0.11127E-05 208 0.167E-02
274 F= -.11654504E+03 E0= -.11654904E+03 d E =-.111084E-03 mag= 0.0000
trial-energy change: -0.000111 1 .order -0.000107 -0.000133 -0.000081
step: 0.5971(harm= 0.5971) dis= 0.00334 next Energy= -116.545104 (dE=-0.172E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545078839E+03 -0.35492E-04 -0.31690E-02 240 0.678E-01 0.558E-02
DAV: 2 -0.116545104128E+03 -0.25289E-04 -0.47297E-04 240 0.801E-02 0.321E-02
DAV: 3 -0.116545105106E+03 -0.97800E-06 -0.23155E-05 240 0.221E-02
275 F= -.11654511E+03 E0= -.11654910E+03 d E =-.172284E-03 mag= 0.0000
curvature: -4.34 expect dE=-0.233E-02 dE for cont linesearch -0.506E-07
trial: gam= 0.70921 g(F)= 0.537E-03 g(S)= 0.000E+00 ort =-0.987E-05 (trialstep = 0.304E+00)
search vector abs. value= 0.473E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545220264E+03 -0.11614E-03 -0.12357E-02 240 0.425E-01 0.329E-02
DAV: 2 -0.116545227027E+03 -0.67624E-05 -0.18567E-04 256 0.490E-02 0.207E-02
DAV: 3 -0.116545228582E+03 -0.15553E-05 -0.13461E-05 224 0.177E-02
276 F= -.11654523E+03 E0= -.11654922E+03 d E =-.123477E-03 mag= 0.0000
trial-energy change: -0.000123 1 .order -0.000121 -0.000161 -0.000081
step: 0.6103(harm= 0.6103) dis= 0.00309 next Energy= -116.545267 (dE=-0.162E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545259288E+03 -0.32261E-04 -0.12581E-02 240 0.428E-01 0.328E-02
DAV: 2 -0.116545265923E+03 -0.66346E-05 -0.18323E-04 256 0.495E-02 0.209E-02
DAV: 3 -0.116545268058E+03 -0.21348E-05 -0.13780E-05 208 0.186E-02
277 F= -.11654527E+03 E0= -.11654926E+03 d E =-.162952E-03 mag= 0.0000
curvature: -2.72 expect dE=-0.294E-02 dE for cont linesearch -0.841E-07
trial: gam= 2.05749 g(F)= 0.108E-02 g(S)= 0.000E+00 ort =-0.121E-04 (trialstep = 0.821E-01)
search vector abs. value= 0.210E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545349592E+03 -0.83669E-04 -0.35858E-03 240 0.230E-01 0.181E-02
DAV: 2 -0.116545349286E+03 0.30585E-06 -0.51515E-05 256 0.289E-02
278 F= -.11654535E+03 E0= -.11654934E+03 d E =-.812282E-04 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000081 1 .order -0.000080 -0.000087 -0.000073
step: 0.3283(harm= 0.5190) dis= 0.00372 next Energy= -116.545542 (dE=-0.274E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545513384E+03 -0.16379E-03 -0.32621E-02 240 0.689E-01 0.556E-02
DAV: 2 -0.116545524785E+03 -0.11401E-04 -0.41626E-04 240 0.745E-02 0.348E-02
DAV: 3 -0.116545537847E+03 -0.13062E-04 -0.48082E-05 216 0.322E-02 0.101E-02
DAV: 4 -0.116545533708E+03 0.41391E-05 -0.22680E-05 272 0.263E-02
279 F= -.11654553E+03 E0= -.11654952E+03 d E =-.265650E-03 mag= 0.0000
curvature: -4.18 expect dE=-0.193E-02 dE for cont linesearch -0.528E-04
ZBRENT: increasing intervall
opt : 0.8207 next Energy= -116.545603 (dE=-0.335E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545504093E+03 0.33754E-04 -0.13108E-01 208 0.138E+00 0.105E-01
DAV: 2 -0.116545581159E+03 -0.77066E-04 -0.16930E-03 240 0.147E-01 0.659E-02
DAV: 3 -0.116545589835E+03 -0.86760E-05 -0.13338E-04 240 0.443E-02 0.200E-02
DAV: 4 -0.116545594080E+03 -0.42452E-05 -0.21219E-05 264 0.207E-02
280 F= -.11654559E+03 E0= -.11654958E+03 d E =-.326023E-03 mag= -0.0000
curvature: -5.52 expect dE=-0.519E-02 dE for cont linesearch -0.250E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6363 next Energy= -116.545622 (dE=-0.354E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545604257E+03 -0.14421E-04 -0.18253E-02 228 0.514E-01 0.387E-02
DAV: 2 -0.116545614580E+03 -0.10324E-04 -0.22743E-04 228 0.545E-02 0.243E-02
DAV: 3 -0.116545619938E+03 -0.53573E-05 -0.23615E-05 240 0.209E-02
281 F= -.11654562E+03 E0= -.11654961E+03 d E =-.351880E-03 mag= 0.0000
curvature: -6.29 expect dE=-0.340E-02 dE for cont linesearch -0.150E-05
trial: gam= 0.37162 g(F)= 0.540E-03 g(S)= 0.000E+00 ort = 0.709E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.350E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545706116E+03 -0.91535E-04 -0.43625E-03 240 0.258E-01 0.192E-02
DAV: 2 -0.116545710537E+03 -0.44218E-05 -0.83413E-05 240 0.343E-02
282 F= -.11654571E+03 E0= -.11654970E+03 d E =-.905999E-04 mag= 0.0000
trial-energy change: -0.000091 1 .order -0.000090 -0.000109 -0.000070
step: 0.5316(harm= 0.5316) dis= 0.00208 next Energy= -116.545771 (dE=-0.151E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545777043E+03 -0.70927E-04 -0.13291E-02 240 0.451E-01 0.392E-02
DAV: 2 -0.116545785664E+03 -0.86209E-05 -0.22861E-04 256 0.549E-02 0.240E-02
DAV: 3 -0.116545785637E+03 0.26269E-07 -0.12435E-05 192 0.174E-02
283 F= -.11654579E+03 E0= -.11654978E+03 d E =-.165700E-03 mag= 0.0000
curvature: -1.64 expect dE=-0.110E-02 dE for cont linesearch -0.281E-05
trial: gam= 1.13446 g(F)= 0.670E-03 g(S)= 0.000E+00 ort = 0.774E-04 (trialstep = 0.170E+00)
search vector abs. value= 0.535E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545889063E+03 -0.10340E-03 -0.58726E-03 240 0.304E-01 0.224E-02
DAV: 2 -0.116545893520E+03 -0.44571E-05 -0.11154E-04 256 0.384E-02 0.135E-02
DAV: 3 -0.116545892763E+03 0.75723E-06 -0.58861E-06 208 0.112E-02
284 F= -.11654589E+03 E0= -.11654989E+03 d E =-.107126E-03 mag= 0.0000
trial-energy change: -0.000107 1 .order -0.000107 -0.000129 -0.000084
step: 0.4912(harm= 0.4912) dis= 0.00204 next Energy= -116.545972 (dE=-0.186E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545946716E+03 -0.53196E-04 -0.20888E-02 240 0.573E-01 0.406E-02
DAV: 2 -0.116545965122E+03 -0.18405E-04 -0.37873E-04 224 0.704E-02 0.256E-02
DAV: 3 -0.116545962310E+03 0.28117E-05 -0.19345E-05 240 0.193E-02
285 F= -.11654596E+03 E0= -.11654996E+03 d E =-.176673E-03 mag= 0.0000
curvature: -1.73 expect dE=-0.749E-03 dE for cont linesearch -0.177E-06
trial: gam= 0.88850 g(F)= 0.432E-03 g(S)= 0.000E+00 ort =-0.234E-04 (trialstep = 0.235E+00)
search vector abs. value= 0.461E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546031971E+03 -0.66849E-04 -0.90065E-03 240 0.374E-01 0.275E-02
DAV: 2 -0.116546039732E+03 -0.77607E-05 -0.16150E-04 272 0.467E-02 0.168E-02
DAV: 3 -0.116546040165E+03 -0.43290E-06 -0.66913E-06 208 0.136E-02
286 F= -.11654604E+03 E0= -.11655004E+03 d E =-.778547E-04 mag= 0.0000
trial-energy change: -0.000078 1 .order -0.000077 -0.000097 -0.000057
step: 0.5756(harm= 0.5756) dis= 0.00237 next Energy= -116.546081 (dE=-0.118E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546056902E+03 -0.17170E-04 -0.19154E-02 240 0.545E-01 0.383E-02
DAV: 2 -0.116546075343E+03 -0.18441E-04 -0.34717E-04 256 0.686E-02 0.235E-02
DAV: 3 -0.116546074770E+03 0.57309E-06 -0.12591E-05 224 0.179E-02
287 F= -.11654607E+03 E0= -.11655007E+03 d E =-.112460E-03 mag= 0.0000
curvature: -3.23 expect dE=-0.139E-02 dE for cont linesearch -0.123E-06
trial: gam= 0.71948 g(F)= 0.431E-03 g(S)= 0.000E+00 ort =-0.133E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.280E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546174177E+03 -0.98834E-04 -0.80062E-03 240 0.349E-01 0.262E-02
DAV: 2 -0.116546178241E+03 -0.40639E-05 -0.13589E-04 272 0.444E-02 0.164E-02
DAV: 3 -0.116546178890E+03 -0.64955E-06 -0.14270E-05 208 0.185E-02
288 F= -.11654618E+03 E0= -.11655018E+03 d E =-.104120E-03 mag= 0.0000
trial-energy change: -0.000104 1 .order -0.000102 -0.000128 -0.000076
step: 0.7448(harm= 0.7448) dis= 0.00305 next Energy= -116.546232 (dE=-0.157E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546220189E+03 -0.41948E-04 -0.17194E-02 240 0.511E-01 0.380E-02
DAV: 2 -0.116546233531E+03 -0.13342E-04 -0.28388E-04 232 0.621E-02 0.241E-02
DAV: 3 -0.116546233997E+03 -0.46621E-06 -0.20632E-05 208 0.217E-02
289 F= -.11654623E+03 E0= -.11655023E+03 d E =-.159227E-03 mag= 0.0000
curvature: -2.47 expect dE=-0.201E-02 dE for cont linesearch -0.361E-08
trial: gam= 1.84882 g(F)= 0.814E-03 g(S)= 0.000E+00 ort = 0.202E-05 (trialstep = 0.105E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546310055E+03 -0.76524E-04 -0.33658E-03 240 0.226E-01 0.179E-02
DAV: 2 -0.116546310625E+03 -0.57065E-06 -0.56959E-05 216 0.298E-02
290 F= -.11654631E+03 E0= -.11655031E+03 d E =-.766281E-04 mag= 0.0000
trial-energy change: -0.000077 1 .order -0.000074 -0.000086 -0.000061
step: 0.3606(harm= 0.3606) dis= 0.00281 next Energy= -116.546382 (dE=-0.148E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546390260E+03 -0.80205E-04 -0.20055E-02 240 0.550E-01 0.445E-02
DAV: 2 -0.116546400626E+03 -0.10366E-04 -0.31782E-04 224 0.653E-02 0.281E-02
DAV: 3 -0.116546403547E+03 -0.29206E-05 -0.26514E-05 248 0.227E-02
291 F= -.11654640E+03 E0= -.11655040E+03 d E =-.169549E-03 mag= 0.0000
curvature: -2.29 expect dE=-0.858E-03 dE for cont linesearch -0.182E-05
ZBRENT: extrapolating
opt : 0.4080 next Energy= -116.546406 (dE=-0.172E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546407822E+03 -0.71958E-05 -0.67675E-04 264 0.103E-01 0.904E-03
DAV: 2 -0.116546406200E+03 0.16222E-05 -0.13677E-05 240 0.180E-02
292 F= -.11654641E+03 E0= -.11655040E+03 d E =-.172202E-03 mag= -0.0000
curvature: -2.72 expect dE=-0.124E-02 dE for cont linesearch -0.146E-09
trial: gam= 0.55117 g(F)= 0.455E-03 g(S)= 0.000E+00 ort =-0.748E-06 (trialstep = 0.166E+00)
search vector abs. value= 0.361E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546472506E+03 -0.64684E-04 -0.29781E-03 240 0.211E-01 0.177E-02
DAV: 2 -0.116546473203E+03 -0.69660E-06 -0.56357E-05 264 0.303E-02
293 F= -.11654647E+03 E0= -.11655047E+03 d E =-.670032E-04 mag= -0.0000
trial-energy change: -0.000067 1 .order -0.000065 -0.000075 -0.000055
step: 0.6015(harm= 0.6015) dis= 0.00217 next Energy= -116.546543 (dE=-0.137E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546539952E+03 -0.67446E-04 -0.20480E-02 240 0.550E-01 0.465E-02
DAV: 2 -0.116546554279E+03 -0.14327E-04 -0.33497E-04 240 0.678E-02 0.298E-02
DAV: 3 -0.116546554152E+03 0.12777E-06 -0.23090E-05 216 0.242E-02
294 F= -.11654655E+03 E0= -.11655055E+03 d E =-.147952E-03 mag= -0.0000
curvature: -2.39 expect dE=-0.821E-03 dE for cont linesearch -0.164E-05
trial: gam= 0.66151 g(F)= 0.344E-03 g(S)= 0.000E+00 ort = 0.498E-04 (trialstep = 0.253E+00)
search vector abs. value= 0.199E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546628174E+03 -0.73894E-04 -0.41924E-03 240 0.255E-01 0.211E-02
DAV: 2 -0.116546631007E+03 -0.28337E-05 -0.78718E-05 224 0.336E-02
295 F= -.11654663E+03 E0= -.11655063E+03 d E =-.768559E-04 mag= -0.0000
trial-energy change: -0.000077 1 .order -0.000075 -0.000095 -0.000054
step: 0.5817(harm= 0.5817) dis= 0.00144 next Energy= -116.546664 (dE=-0.110E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546671607E+03 -0.43433E-04 -0.71987E-03 256 0.331E-01 0.316E-02
DAV: 2 -0.116546674374E+03 -0.27677E-05 -0.11664E-04 256 0.393E-02 0.191E-02
DAV: 3 -0.116546674927E+03 -0.55260E-06 -0.97783E-06 192 0.154E-02
296 F= -.11654667E+03 E0= -.11655068E+03 d E =-.120775E-03 mag= -0.0000
curvature: -1.54 expect dE=-0.661E-03 dE for cont linesearch -0.132E-05
trial: gam= 1.25319 g(F)= 0.430E-03 g(S)= 0.000E+00 ort = 0.414E-04 (trialstep = 0.173E+00)
search vector abs. value= 0.366E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546742977E+03 -0.68603E-04 -0.33609E-03 240 0.228E-01 0.180E-02
DAV: 2 -0.116546745695E+03 -0.27182E-05 -0.61293E-05 272 0.289E-02
297 F= -.11654675E+03 E0= -.11655075E+03 d E =-.707683E-04 mag= -0.0000
trial-energy change: -0.000071 1 .order -0.000068 -0.000084 -0.000052
step: 0.4612(harm= 0.4612) dis= 0.00163 next Energy= -116.546786 (dE=-0.111E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546785120E+03 -0.42143E-04 -0.93028E-03 240 0.378E-01 0.326E-02
DAV: 2 -0.116546789227E+03 -0.41067E-05 -0.15377E-04 256 0.455E-02 0.206E-02
DAV: 3 -0.116546789044E+03 0.18259E-06 -0.13603E-05 224 0.165E-02
298 F= -.11654679E+03 E0= -.11655079E+03 d E =-.114117E-03 mag= -0.0000
curvature: -1.75 expect dE=-0.496E-03 dE for cont linesearch -0.154E-07
trial: gam= 0.77870 g(F)= 0.283E-03 g(S)= 0.000E+00 ort = 0.567E-05 (trialstep = 0.231E+00)
search vector abs. value= 0.251E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546843438E+03 -0.54212E-04 -0.33948E-03 240 0.225E-01 0.178E-02
DAV: 2 -0.116546845952E+03 -0.25142E-05 -0.54539E-05 272 0.272E-02
299 F= -.11654685E+03 E0= -.11655085E+03 d E =-.569084E-04 mag= -0.0000
trial-energy change: -0.000057 1 .order -0.000055 -0.000066 -0.000043
step: 0.6687(harm= 0.6687) dis= 0.00227 next Energy= -116.546885 (dE=-0.962E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546886984E+03 -0.43546E-04 -0.12279E-02 224 0.426E-01 0.359E-02
DAV: 2 -0.116546894146E+03 -0.71619E-05 -0.18170E-04 272 0.489E-02 0.230E-02
DAV: 3 -0.116546896488E+03 -0.23419E-05 -0.12429E-05 208 0.167E-02
300 F= -.11654690E+03 E0= -.11655090E+03 d E =-.107444E-03 mag= -0.0000
curvature: -2.92 expect dE=-0.954E-03 dE for cont linesearch -0.922E-06
trial: gam= 0.91211 g(F)= 0.327E-03 g(S)= 0.000E+00 ort = 0.282E-04 (trialstep = 0.319E+00)
search vector abs. value= 0.247E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546976256E+03 -0.82110E-04 -0.82491E-03 256 0.356E-01 0.261E-02
DAV: 2 -0.116546983365E+03 -0.71091E-05 -0.13660E-04 240 0.433E-02 0.161E-02
DAV: 3 -0.116546983726E+03 -0.36106E-06 -0.90702E-06 192 0.139E-02
301 F= -.11654698E+03 E0= -.11655099E+03 d E =-.872383E-04 mag= -0.0000
trial-energy change: -0.000087 1 .order -0.000087 -0.000112 -0.000062
step: 0.7043(harm= 0.7043) dis= 0.00238 next Energy= -116.547021 (dE=-0.124E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547008294E+03 -0.24928E-04 -0.12034E-02 240 0.430E-01 0.319E-02
DAV: 2 -0.116547018422E+03 -0.10128E-04 -0.19611E-04 224 0.518E-02 0.197E-02
DAV: 3 -0.116547018916E+03 -0.49448E-06 -0.10828E-05 208 0.156E-02
302 F= -.11654702E+03 E0= -.11655103E+03 d E =-.122428E-03 mag= -0.0000
curvature: -2.46 expect dE=-0.141E-02 dE for cont linesearch -0.296E-07
trial: gam= 1.90711 g(F)= 0.572E-03 g(S)= 0.000E+00 ort =-0.544E-05 (trialstep = 0.102E+00)
search vector abs. value= 0.953E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547068327E+03 -0.49905E-04 -0.30192E-03 240 0.214E-01 0.163E-02
DAV: 2 -0.116547069897E+03 -0.15698E-05 -0.47888E-05 272 0.262E-02
303 F= -.11654707E+03 E0= -.11655108E+03 d E =-.509808E-04 mag= -0.0000
trial-energy change: -0.000051 1 .order -0.000049 -0.000058 -0.000041
step: 0.3573(harm= 0.3573) dis= 0.00242 next Energy= -116.547119 (dE=-0.100E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547117389E+03 -0.49062E-04 -0.18968E-02 240 0.535E-01 0.420E-02
DAV: 2 -0.116547128283E+03 -0.10894E-04 -0.29494E-04 240 0.634E-02 0.265E-02
DAV: 3 -0.116547130218E+03 -0.19350E-05 -0.20232E-05 256 0.210E-02
304 F= -.11654713E+03 E0= -.11655113E+03 d E =-.111302E-03 mag= -0.0000
curvature: -3.03 expect dE=-0.103E-02 dE for cont linesearch -0.911E-06
trial: gam= 0.32619 g(F)= 0.340E-03 g(S)= 0.000E+00 ort = 0.535E-04 (trialstep = 0.153E+00)
search vector abs. value= 0.139E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547178711E+03 -0.50428E-04 -0.11950E-03 256 0.139E-01 0.119E-02
DAV: 2 -0.116547178878E+03 -0.16701E-06 -0.26267E-05 240 0.211E-02
305 F= -.11654718E+03 E0= -.11655118E+03 d E =-.486600E-04 mag= -0.0000
trial-energy change: -0.000049 1 .order -0.000048 -0.000055 -0.000040
step: 0.5761(harm= 0.5761) dis= 0.00144 next Energy= -116.547233 (dE=-0.103E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547227556E+03 -0.48844E-04 -0.91886E-03 240 0.382E-01 0.330E-02
DAV: 2 -0.116547236413E+03 -0.88570E-05 -0.20183E-04 256 0.517E-02 0.202E-02
DAV: 3 -0.116547234604E+03 0.18087E-05 -0.84053E-06 208 0.156E-02
306 F= -.11654723E+03 E0= -.11655124E+03 d E =-.104386E-03 mag= -0.0000
curvature: -1.12 expect dE=-0.395E-03 dE for cont linesearch -0.387E-06
trial: gam= 1.05661 g(F)= 0.353E-03 g(S)= 0.000E+00 ort = 0.219E-04 (trialstep = 0.170E+00)
search vector abs. value= 0.195E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547283982E+03 -0.47569E-04 -0.23359E-03 256 0.192E-01 0.152E-02
DAV: 2 -0.116547285260E+03 -0.12777E-05 -0.51760E-05 240 0.260E-02
307 F= -.11654729E+03 E0= -.11655129E+03 d E =-.506556E-04 mag= 0.0000
trial-energy change: -0.000051 1 .order -0.000049 -0.000064 -0.000034
step: 0.3585(harm= 0.3585) dis= 0.00089 next Energy= -116.547302 (dE=-0.674E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547302908E+03 -0.18926E-04 -0.29507E-03 256 0.216E-01 0.196E-02
DAV: 2 -0.116547303561E+03 -0.65340E-06 -0.57559E-05 240 0.271E-02
308 F= -.11654730E+03 E0= -.11655131E+03 d E =-.689568E-04 mag= 0.0000
curvature: -0.93 expect dE=-0.193E-03 dE for cont linesearch -0.860E-08
trial: gam= 0.58262 g(F)= 0.207E-03 g(S)= 0.000E+00 ort =-0.425E-05 (trialstep = 0.207E+00)
search vector abs. value= 0.864E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547339233E+03 -0.36325E-04 -0.15111E-03 240 0.153E-01 0.155E-02
DAV: 2 -0.116547340455E+03 -0.12225E-05 -0.27539E-05 272 0.195E-02
309 F= -.11654734E+03 E0= -.11655135E+03 d E =-.368945E-04 mag= 0.0000
trial-energy change: -0.000037 1 .order -0.000036 -0.000042 -0.000029
step: 0.6776(harm= 0.6776) dis= 0.00128 next Energy= -116.547373 (dE=-0.694E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547365057E+03 -0.25824E-04 -0.77079E-03 240 0.344E-01 0.284E-02
DAV: 2 -0.116547370808E+03 -0.57504E-05 -0.13090E-04 240 0.427E-02 0.168E-02
DAV: 3 -0.116547370770E+03 0.37181E-07 -0.68107E-06 208 0.113E-02
310 F= -.11654737E+03 E0= -.11655138E+03 d E =-.672094E-04 mag= 0.0000
curvature: -1.43 expect dE=-0.361E-03 dE for cont linesearch -0.213E-06
trial: gam= 1.20845 g(F)= 0.252E-03 g(S)= 0.000E+00 ort =-0.114E-04 (trialstep = 0.175E+00)
search vector abs. value= 0.149E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547404820E+03 -0.34013E-04 -0.17120E-03 240 0.163E-01 0.125E-02
DAV: 2 -0.116547405912E+03 -0.10923E-05 -0.30132E-05 272 0.194E-02
311 F= -.11654741E+03 E0= -.11655141E+03 d E =-.351421E-04 mag= 0.0000
trial-energy change: -0.000035 1 .order -0.000034 -0.000042 -0.000026
step: 0.4745(harm= 0.4745) dis= 0.00124 next Energy= -116.547427 (dE=-0.566E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547425886E+03 -0.21066E-04 -0.50680E-03 224 0.279E-01 0.230E-02
DAV: 2 -0.116547428155E+03 -0.22695E-05 -0.87796E-05 224 0.331E-02
312 F= -.11654743E+03 E0= -.11655143E+03 d E =-.573848E-04 mag= 0.0000
curvature: -1.48 expect dE=-0.470E-03 dE for cont linesearch -0.157E-08
trial: gam= 1.06527 g(F)= 0.318E-03 g(S)= 0.000E+00 ort = 0.126E-05 (trialstep = 0.174E+00)
search vector abs. value= 0.201E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547473503E+03 -0.47618E-04 -0.20472E-03 240 0.179E-01 0.177E-02
DAV: 2 -0.116547474945E+03 -0.14414E-05 -0.38332E-05 272 0.222E-02
313 F= -.11654747E+03 E0= -.11655148E+03 d E =-.467897E-04 mag= 0.0000
trial-energy change: -0.000047 1 .order -0.000045 -0.000056 -0.000035
step: 0.4793(harm= 0.4793) dis= 0.00151 next Energy= -116.547505 (dE=-0.765E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547502218E+03 -0.28715E-04 -0.62526E-03 240 0.313E-01 0.249E-02
DAV: 2 -0.116547506528E+03 -0.43092E-05 -0.10704E-04 256 0.374E-02 0.158E-02
DAV: 3 -0.116547507122E+03 -0.59430E-06 -0.59254E-06 192 0.103E-02
314 F= -.11654751E+03 E0= -.11655151E+03 d E =-.789668E-04 mag= 0.0000
curvature: -1.51 expect dE=-0.287E-03 dE for cont linesearch -0.202E-09
trial: gam= 0.68039 g(F)= 0.191E-03 g(S)= 0.000E+00 ort =-0.518E-06 (trialstep = 0.235E+00)
search vector abs. value= 0.112E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547543282E+03 -0.36755E-04 -0.21883E-03 256 0.184E-01 0.135E-02
DAV: 2 -0.116547545169E+03 -0.18864E-05 -0.36420E-05 256 0.220E-02
315 F= -.11654755E+03 E0= -.11655155E+03 d E =-.380470E-04 mag= 0.0000
trial-energy change: -0.000038 1 .order -0.000037 -0.000045 -0.000030
step: 0.7162(harm= 0.7162) dis= 0.00155 next Energy= -116.547575 (dE=-0.682E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547574528E+03 -0.31246E-04 -0.92647E-03 256 0.378E-01 0.306E-02
DAV: 2 -0.116547579616E+03 -0.50874E-05 -0.14748E-04 240 0.445E-02 0.196E-02
DAV: 3 -0.116547579484E+03 0.13148E-06 -0.88738E-06 224 0.150E-02
316 F= -.11654758E+03 E0= -.11655159E+03 d E =-.723622E-04 mag= 0.0000
curvature: -2.11 expect dE=-0.491E-03 dE for cont linesearch -0.665E-06
trial: gam= 1.04094 g(F)= 0.233E-03 g(S)= 0.000E+00 ort = 0.188E-04 (trialstep = 0.250E+00)
search vector abs. value= 0.148E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547622469E+03 -0.42853E-04 -0.32794E-03 240 0.221E-01 0.172E-02
DAV: 2 -0.116547624406E+03 -0.19371E-05 -0.58872E-05 256 0.271E-02
317 F= -.11654762E+03 E0= -.11655163E+03 d E =-.449219E-04 mag= -0.0000
trial-energy change: -0.000045 1 .order -0.000042 -0.000063 -0.000022
step: 0.3815(harm= 0.3815) dis= 0.00081 next Energy= -116.547628 (dE=-0.482E-04)
reached required accuracy - stopping structural energy minimisation