Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
 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 O 
 POSCAR found :  3 types and     216 ions
 NWRITE =            1
 NWRITE =            1
 NWRITE =            1
 NWRITE =            1
 LDA part: xc-table for Pade appr. of Perdew
  
 WARNING: The GPU port of VASP has been extensively
 tested for: ALGO=Normal, Fast, and VeryFast.
 Other algorithms may produce incorrect results or
 yield suboptimal performance. Handle with care!
  
 POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.680054766425E+04    0.68005E+04   -0.50440E+05 18848   0.125E+03 
DAV:   2    -0.987150570077E+03   -0.77877E+04   -0.75281E+04 23560   0.323E+02 
DAV:   3    -0.165129018405E+04   -0.66414E+03   -0.65194E+03 20960   0.101E+02 
DAV:   4    -0.166762475202E+04   -0.16335E+02   -0.16260E+02 22520   0.159E+01 
DAV:   5    -0.166799881556E+04   -0.37406E+00   -0.37345E+00 21096   0.234E+00    0.121E+02
DAV:   6    -0.148441587097E+04    0.18358E+03   -0.11070E+03 20592   0.439E+01    0.773E+01
DAV:   7    -0.144754544127E+04    0.36870E+02   -0.28480E+02 24792   0.308E+01    0.524E+01
DAV:   8    -0.142029692396E+04    0.27249E+02   -0.11490E+02 23784   0.185E+01    0.338E+01
DAV:   9    -0.141368364853E+04    0.66133E+01   -0.75577E+01 23192   0.153E+01    0.296E+01
DAV:  10    -0.140884611004E+04    0.48375E+01   -0.28774E+01 22520   0.102E+01    0.218E+01
DAV:  11    -0.140608935244E+04    0.27568E+01   -0.23118E+01 23496   0.719E+00    0.179E+01
DAV:  12    -0.140495280235E+04    0.11366E+01   -0.13801E+01 23168   0.465E+00    0.157E+01
DAV:  13    -0.140358136279E+04    0.13714E+01   -0.76326E+00 23280   0.355E+00    0.179E+01
DAV:  14    -0.140304534619E+04    0.53602E+00   -0.81500E+00 24088   0.256E+00    0.986E+00
DAV:  15    -0.140271761413E+04    0.32773E+00   -0.32233E+00 23752   0.200E+00    0.927E+00
DAV:  16    -0.140251886339E+04    0.19875E+00   -0.29519E+00 24016   0.179E+00    0.788E+00
DAV:  17    -0.140238837241E+04    0.13049E+00   -0.22981E+00 24024   0.136E+00    0.676E+00
DAV:  18    -0.140231354547E+04    0.74827E-01   -0.20036E+00 23656   0.104E+00    0.630E+00
DAV:  19    -0.140233456766E+04   -0.21022E-01   -0.13389E+00 23864   0.914E-01    0.857E+00
DAV:  20    -0.140217167668E+04    0.16289E+00   -0.96979E-01 23904   0.744E-01    0.284E+00
DAV:  21    -0.140220121820E+04   -0.29542E-01   -0.41498E-01 22696   0.466E-01    0.292E+00
DAV:  22    -0.140216413003E+04    0.37088E-01   -0.22135E-01 23112   0.349E-01    0.184E+00
DAV:  23    -0.140216383766E+04    0.29237E-03   -0.68493E-02 22832   0.260E-01    0.145E+00
DAV:  24    -0.140215781680E+04    0.60209E-02   -0.30509E-02 23128   0.197E-01    0.101E+00
DAV:  25    -0.140215841309E+04   -0.59629E-03   -0.20618E-02 22992   0.145E-01    0.646E-01
DAV:  26    -0.140215808121E+04    0.33187E-03   -0.11869E-02 22776   0.104E-01    0.463E-01
DAV:  27    -0.140215756536E+04    0.51585E-03   -0.56177E-03 23072   0.720E-02    0.275E-01
DAV:  28    -0.140215771802E+04   -0.15266E-03   -0.29069E-03 23000   0.507E-02    0.267E-01
DAV:  29    -0.140215758932E+04    0.12870E-03   -0.15645E-03 22880   0.409E-02    0.202E-01
DAV:  30    -0.140215754320E+04    0.46115E-04   -0.98024E-04 22296   0.301E-02    0.133E-01
DAV:  31    -0.140215750004E+04    0.43157E-04   -0.60736E-04 20848   0.220E-02    0.716E-02
DAV:  32    -0.140215750311E+04   -0.30670E-05   -0.18818E-04 18480   0.173E-02    0.582E-02
DAV:  33    -0.140215749206E+04    0.11050E-04   -0.81123E-05 14304   0.122E-02    0.276E-02
DAV:  34    -0.140215749246E+04   -0.39377E-06   -0.25668E-05 12208   0.810E-03 
   1 F= -.14021575E+04 E0= -.14020717E+04  d E =-.140216E+04
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.332E+03 g(S)=  0.142E+02 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.346E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.108526795148E+04    0.31689E+03   -0.40863E+04 18928   0.285E+02    0.140E+02
DAV:   2    -0.151653542976E+04   -0.43127E+03   -0.41535E+03 22272   0.834E+01    0.883E+01
DAV:   3    -0.145470651441E+04    0.61829E+02   -0.36619E+02 23680   0.305E+01    0.606E+01
DAV:   4    -0.141766642548E+04    0.37040E+02   -0.10778E+02 26576   0.188E+01    0.476E+01
DAV:   5    -0.141343123640E+04    0.42352E+01   -0.92166E+01 21912   0.127E+01    0.421E+01
DAV:   6    -0.140965001657E+04    0.37812E+01   -0.41778E+01 22632   0.796E+00    0.344E+01
DAV:   7    -0.140353170291E+04    0.61183E+01   -0.18180E+01 24104   0.571E+00    0.243E+01
DAV:   8    -0.140423677945E+04   -0.70508E+00   -0.15617E+01 24824   0.484E+00    0.274E+01
DAV:   9    -0.140140555331E+04    0.28312E+01   -0.15964E+01 25040   0.425E+00    0.170E+01
DAV:  10    -0.140096684961E+04    0.43870E+00   -0.14634E+01 24360   0.318E+00    0.134E+01
DAV:  11    -0.139983771414E+04    0.11291E+01   -0.41584E+00 23848   0.226E+00    0.117E+01
DAV:  12    -0.139931278093E+04    0.52493E+00   -0.38603E+00 24016   0.136E+00    0.857E+00
DAV:  13    -0.139934334814E+04   -0.30567E-01   -0.33687E+00 25136   0.128E+00    0.713E+00
DAV:  14    -0.139917477952E+04    0.16857E+00   -0.19239E+00 24008   0.895E-01    0.594E+00
DAV:  15    -0.139901412931E+04    0.16065E+00   -0.73864E-01 23952   0.567E-01    0.339E+00
DAV:  16    -0.139900796964E+04    0.61597E-02   -0.61555E-01 23888   0.429E-01    0.322E+00
DAV:  17    -0.139900843622E+04   -0.46658E-03   -0.27739E-01 25208   0.409E-01    0.331E+00
DAV:  18    -0.139899750552E+04    0.10931E-01   -0.30455E-01 25048   0.409E-01    0.294E+00
DAV:  19    -0.139900913771E+04   -0.11632E-01   -0.39558E-01 24744   0.341E-01    0.357E+00
DAV:  20    -0.139897382659E+04    0.35311E-01   -0.27166E-01 24688   0.300E-01    0.205E+00
DAV:  21    -0.139897266284E+04    0.11637E-02   -0.87181E-02 24168   0.232E-01    0.112E+00
DAV:  22    -0.139896988892E+04    0.27739E-02   -0.15699E-02 21560   0.119E-01    0.481E-01
DAV:  23    -0.139897118954E+04   -0.13006E-02   -0.86397E-03 22928   0.807E-02    0.540E-01
DAV:  24    -0.139897080562E+04    0.38392E-03   -0.76374E-03 22904   0.562E-02    0.400E-01
DAV:  25    -0.139897040732E+04    0.39830E-03   -0.47924E-03 24976   0.566E-02    0.246E-01
DAV:  26    -0.139897040120E+04    0.61131E-05   -0.13344E-03 22840   0.389E-02    0.193E-01
DAV:  27    -0.139897030036E+04    0.10085E-03   -0.44700E-04 22688   0.222E-02    0.128E-01
DAV:  28    -0.139897028797E+04    0.12392E-04   -0.14024E-04 20184   0.155E-02    0.717E-02
DAV:  29    -0.139897029569E+04   -0.77203E-05   -0.66688E-05 14928   0.112E-02 
   2 F= -.13989703E+04 E0= -.13988871E+04  d E =0.318720E+01
 trial-energy change:    3.187197  1 .order  -64.409618 -346.054754  217.235519
 step:   0.4372(harm=  0.6143)  dis= 0.45128  next Energy= -1472.153627 (dE=-0.700E+02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.142461366741E+04   -0.25643E+02   -0.15451E+04 18816   0.181E+02    0.813E+01
DAV:   2    -0.154697104749E+04   -0.12236E+03   -0.12646E+03 21928   0.511E+01    0.520E+01
DAV:   3    -0.147780929764E+04    0.69162E+02   -0.13907E+02 23576   0.231E+01    0.339E+01
DAV:   4    -0.147121721963E+04    0.65921E+01   -0.83110E+01 21200   0.123E+01    0.279E+01
DAV:   5    -0.146987733041E+04    0.13399E+01   -0.26649E+01 23232   0.731E+00    0.217E+01
DAV:   6    -0.146779946970E+04    0.20779E+01   -0.13158E+01 22424   0.463E+00    0.214E+01
DAV:   7    -0.146516726624E+04    0.26322E+01   -0.66380E+00 24240   0.340E+00    0.151E+01
DAV:   8    -0.146634708963E+04   -0.11798E+01   -0.97740E+00 23000   0.302E+00    0.173E+01
DAV:   9    -0.146420831398E+04    0.21388E+01   -0.56357E+00 25120   0.294E+00    0.121E+01
DAV:  10    -0.146519148671E+04   -0.98317E+00   -0.68047E+00 25960   0.284E+00    0.157E+01
DAV:  11    -0.146389138822E+04    0.13001E+01   -0.38636E+00 23840   0.191E+00    0.937E+00
DAV:  12    -0.146375513588E+04    0.13625E+00   -0.21807E+00 23864   0.131E+00    0.812E+00
DAV:  13    -0.146359363485E+04    0.16150E+00   -0.16504E+00 23376   0.108E+00    0.704E+00
DAV:  14    -0.146341774943E+04    0.17589E+00   -0.91364E-01 22344   0.672E-01    0.395E+00
DAV:  15    -0.146352343243E+04   -0.10568E+00   -0.53703E-01 26696   0.679E-01    0.676E+00
DAV:  16    -0.146338509304E+04    0.13834E+00   -0.30919E-01 22744   0.495E-01    0.366E+00
DAV:  17    -0.146341895465E+04   -0.33862E-01   -0.53417E-01 23896   0.417E-01    0.365E+00
DAV:  18    -0.146338788214E+04    0.31073E-01   -0.33089E-01 23840   0.396E-01    0.193E+00
DAV:  19    -0.146339212476E+04   -0.42426E-02   -0.13620E-01 23136   0.266E-01    0.166E+00
DAV:  20    -0.146338055094E+04    0.11574E-01   -0.45944E-02 23128   0.145E-01    0.865E-01
DAV:  21    -0.146338231744E+04   -0.17665E-02   -0.12493E-02 23128   0.112E-01    0.792E-01
DAV:  22    -0.146338179686E+04    0.52058E-03   -0.13452E-02 23320   0.883E-02    0.505E-01
DAV:  23    -0.146338219474E+04   -0.39788E-03   -0.62937E-03 22488   0.638E-02    0.347E-01
DAV:  24    -0.146338188882E+04    0.30593E-03   -0.25181E-03 23360   0.448E-02    0.210E-01
DAV:  25    -0.146338198763E+04   -0.98815E-04   -0.82469E-04 22256   0.305E-02    0.934E-02
DAV:  26    -0.146338205422E+04   -0.66585E-04   -0.32391E-04 21408   0.203E-02    0.899E-02
DAV:  27    -0.146338204423E+04    0.99897E-05   -0.14643E-04 16344   0.152E-02    0.818E-02
DAV:  28    -0.146338202631E+04    0.17918E-04   -0.84302E-05 13824   0.104E-02    0.438E-02
DAV:  29    -0.146338203264E+04   -0.63324E-05   -0.32304E-05 12400   0.770E-03 
   3 F= -.14633820E+04 E0= -.14633159E+04  d E =-.612245E+02
 curvature:  -0.24 expect dE=-0.293E+02 dE for cont linesearch -0.586E-01
 trial: gam= 0.37608 g(F)=  0.948E+02 g(S)=  0.262E+02 ort =-0.915E+01 (trialstep = 0.887E+00)
 search vector abs. value=  0.163E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.145932162183E+04    0.40604E+01   -0.18407E+04 18816   0.202E+02    0.880E+01
DAV:   2    -0.150870952514E+04   -0.49388E+02   -0.12108E+03 21192   0.469E+01    0.368E+01
DAV:   3    -0.151222188464E+04   -0.35124E+01   -0.12347E+02 22904   0.162E+01    0.320E+01
DAV:   4    -0.148895369596E+04    0.23268E+02   -0.37765E+01 23360   0.950E+00    0.203E+01
DAV:   5    -0.148792888820E+04    0.10248E+01   -0.15369E+01 22288   0.566E+00    0.197E+01
DAV:   6    -0.148676221991E+04    0.11667E+01   -0.24850E+01 22928   0.487E+00    0.160E+01
DAV:   7    -0.148395600700E+04    0.28062E+01   -0.11550E+01 23560   0.367E+00    0.132E+01
DAV:   8    -0.148402401580E+04   -0.68009E-01   -0.12482E+01 22856   0.281E+00    0.136E+01
DAV:   9    -0.148320760580E+04    0.81641E+00   -0.73046E+00 22864   0.218E+00    0.986E+00
DAV:  10    -0.148243602436E+04    0.77158E+00   -0.18242E+00 24672   0.150E+00    0.417E+00
DAV:  11    -0.148250691203E+04   -0.70888E-01   -0.11770E+00 22056   0.978E-01    0.510E+00
DAV:  12    -0.148240054735E+04    0.10636E+00   -0.82482E-01 22328   0.596E-01    0.348E+00
DAV:  13    -0.148242859795E+04   -0.28051E-01   -0.11893E+00 24648   0.621E-01    0.528E+00
DAV:  14    -0.148244006052E+04   -0.11463E-01   -0.74398E-01 24576   0.490E-01    0.495E+00
DAV:  15    -0.148237430393E+04    0.65757E-01   -0.10696E+00 23712   0.491E-01    0.317E+00
DAV:  16    -0.148234496661E+04    0.29337E-01   -0.26066E-01 23112   0.374E-01    0.188E+00
DAV:  17    -0.148233948789E+04    0.54787E-02   -0.12320E-01 23048   0.252E-01    0.141E+00
DAV:  18    -0.148233191155E+04    0.75763E-02   -0.48910E-02 22736   0.163E-01    0.508E-01
DAV:  19    -0.148233248929E+04   -0.57774E-03   -0.18685E-02 22864   0.106E-01    0.617E-01
DAV:  20    -0.148233162624E+04    0.86304E-03   -0.56985E-03 22504   0.754E-02    0.473E-01
DAV:  21    -0.148233062161E+04    0.10046E-02   -0.43147E-03 22928   0.562E-02    0.173E-01
DAV:  22    -0.148233062813E+04   -0.65201E-05   -0.13607E-03 22600   0.412E-02    0.114E-01
DAV:  23    -0.148233058095E+04    0.47177E-04   -0.91521E-04 22536   0.273E-02    0.970E-02
DAV:  24    -0.148233054700E+04    0.33949E-04   -0.38779E-04 21664   0.176E-02    0.498E-02
DAV:  25    -0.148233053799E+04    0.90076E-05   -0.11006E-04 15864   0.116E-02    0.368E-02
DAV:  26    -0.148233052962E+04    0.83670E-05   -0.43027E-05 13704   0.907E-03 
   4 F= -.14823305E+04 E0= -.14822399E+04  d E =-.189485E+02
 trial-energy change:  -18.948497  1 .order   -4.756894 -104.325853   94.812065
 step:   0.5539(harm=  0.4649)  dis= 0.20971  next Energy= -1499.392929 (dE=-0.360E+02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.150018108718E+04   -0.17851E+02   -0.27071E+03 18816   0.764E+01    0.247E+01
DAV:   2    -0.151191511012E+04   -0.11734E+02   -0.12068E+02 22136   0.148E+01    0.246E+01
DAV:   3    -0.150541995924E+04    0.64952E+01   -0.34289E+01 23112   0.738E+00    0.185E+01
DAV:   4    -0.150103542201E+04    0.43845E+01   -0.94082E+00 24072   0.473E+00    0.146E+01
DAV:   5    -0.150119387552E+04   -0.15845E+00   -0.19102E+01 22768   0.335E+00    0.118E+01
DAV:   6    -0.150017636967E+04    0.10175E+01   -0.34166E+00 23296   0.222E+00    0.117E+01
DAV:   7    -0.149999756381E+04    0.17881E+00   -0.57517E+00 23288   0.175E+00    0.105E+01
DAV:   8    -0.149941985505E+04    0.57771E+00   -0.23099E+00 24144   0.154E+00    0.884E+00
DAV:   9    -0.149917067793E+04    0.24918E+00   -0.19748E+00 23584   0.115E+00    0.627E+00
DAV:  10    -0.149919800282E+04   -0.27325E-01   -0.17851E+00 23928   0.967E-01    0.712E+00
DAV:  11    -0.149910289770E+04    0.95105E-01   -0.15619E+00 23464   0.813E-01    0.600E+00
DAV:  12    -0.149899268281E+04    0.11021E+00   -0.67069E-01 23448   0.691E-01    0.351E+00
DAV:  13    -0.149899577946E+04   -0.30967E-02   -0.79231E-01 24096   0.525E-01    0.319E+00
DAV:  14    -0.149895416972E+04    0.41610E-01   -0.37766E-01 23984   0.420E-01    0.198E+00
DAV:  15    -0.149894951570E+04    0.46540E-02   -0.83972E-02 22528   0.223E-01    0.134E+00
DAV:  16    -0.149894471127E+04    0.48044E-02   -0.34858E-02 22392   0.152E-01    0.672E-01
DAV:  17    -0.149894524883E+04   -0.53756E-03   -0.15079E-02 22584   0.113E-01    0.676E-01
DAV:  18    -0.149894383376E+04    0.14151E-02   -0.73637E-03 22712   0.909E-02    0.444E-01
DAV:  19    -0.149894337103E+04    0.46273E-03   -0.38825E-03 23208   0.727E-02    0.253E-01
DAV:  20    -0.149894337771E+04   -0.66856E-05   -0.16006E-03 22320   0.481E-02    0.214E-01
DAV:  21    -0.149894322595E+04    0.15176E-03   -0.12388E-03 22984   0.346E-02    0.131E-01
DAV:  22    -0.149894319870E+04    0.27250E-04   -0.27963E-04 22200   0.207E-02    0.105E-01
DAV:  23    -0.149894314818E+04    0.50525E-04   -0.23777E-04 19728   0.174E-02    0.437E-02
DAV:  24    -0.149894314607E+04    0.21100E-05   -0.46857E-05 14264   0.112E-02 
   5 F= -.14989431E+04 E0= -.14988510E+04  d E =-.355611E+02
 curvature:  -0.31 expect dE=-0.359E+02 dE for cont linesearch -0.115E-01
 trial: gam= 0.83879 g(F)=  0.113E+03 g(S)=  0.372E+01 ort = 0.247E+01 (trialstep = 0.568E+00)
 search vector abs. value=  0.235E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.150564090089E+04   -0.66978E+01   -0.11444E+04 18816   0.159E+02    0.690E+01
DAV:   2    -0.152439807220E+04   -0.18757E+02   -0.71404E+02 21472   0.361E+01    0.303E+01
DAV:   3    -0.152731764980E+04   -0.29196E+01   -0.74684E+01 22576   0.137E+01    0.284E+01
DAV:   4    -0.151132189648E+04    0.15996E+02   -0.29547E+01 23144   0.834E+00    0.151E+01
DAV:   5    -0.151021673325E+04    0.11052E+01   -0.99629E+00 22632   0.508E+00    0.159E+01
DAV:   6    -0.150855530324E+04    0.16614E+01   -0.15092E+01 22112   0.398E+00    0.147E+01
DAV:   7    -0.150765666926E+04    0.89863E+00   -0.11428E+01 25296   0.326E+00    0.930E+00
DAV:   8    -0.150725698811E+04    0.39968E+00   -0.54870E+00 23576   0.213E+00    0.739E+00
DAV:   9    -0.150688153633E+04    0.37545E+00   -0.16307E+00 23048   0.152E+00    0.669E+00
DAV:  10    -0.150667550319E+04    0.20603E+00   -0.82479E-01 22832   0.117E+00    0.496E+00
DAV:  11    -0.150676542276E+04   -0.89920E-01   -0.29782E+00 23992   0.988E-01    0.670E+00
DAV:  12    -0.150675907003E+04    0.63527E-02   -0.26678E+00 23608   0.906E-01    0.714E+00
DAV:  13    -0.150653644279E+04    0.22263E+00   -0.10350E+00 22360   0.564E-01    0.354E+00
DAV:  14    -0.150656031058E+04   -0.23868E-01   -0.83276E-01 25080   0.498E-01    0.335E+00
DAV:  15    -0.150651566607E+04    0.44645E-01   -0.49025E-01 22720   0.368E-01    0.154E+00
DAV:  16    -0.150650883201E+04    0.68341E-02   -0.63971E-02 22648   0.224E-01    0.806E-01
DAV:  17    -0.150650942300E+04   -0.59100E-03   -0.43925E-02 22416   0.158E-01    0.108E+00
DAV:  18    -0.150650707584E+04    0.23472E-02   -0.46014E-02 22752   0.126E-01    0.715E-01
DAV:  19    -0.150650634782E+04    0.72802E-03   -0.20685E-02 23144   0.855E-02    0.432E-01
DAV:  20    -0.150650583789E+04    0.50993E-03   -0.74603E-03 22680   0.613E-02    0.241E-01
DAV:  21    -0.150650594202E+04   -0.10414E-03   -0.43179E-03 22344   0.527E-02    0.392E-01
DAV:  22    -0.150650550854E+04    0.43348E-03   -0.47408E-03 22648   0.401E-02    0.152E-01
DAV:  23    -0.150650555136E+04   -0.42817E-04   -0.50623E-04 21080   0.189E-02    0.990E-02
DAV:  24    -0.150650553811E+04    0.13247E-04   -0.30069E-04 15840   0.154E-02    0.574E-02
DAV:  25    -0.150650553017E+04    0.79435E-05   -0.15827E-04 15056   0.128E-02    0.424E-02
DAV:  26    -0.150650552474E+04    0.54268E-05   -0.62677E-05 12240   0.709E-03 
   6 F= -.15065055E+04 E0= -.15064443E+04  d E =-.756238E+01
 trial-energy change:   -7.562379  1 .order   -6.444054  -67.440861   54.552753
 step:   0.3219(harm=  0.3142)  dis= 0.18298  next Energy= -1518.243221 (dE=-0.193E+02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.152045608480E+04   -0.13951E+02   -0.22007E+03 18816   0.688E+01    0.244E+01
DAV:   2    -0.153170432196E+04   -0.11248E+02   -0.11680E+02 22136   0.140E+01    0.243E+01
DAV:   3    -0.152301394760E+04    0.86904E+01   -0.28374E+01 23400   0.766E+00    0.161E+01
DAV:   4    -0.152012623320E+04    0.28877E+01   -0.11109E+01 22576   0.441E+00    0.144E+01
DAV:   5    -0.151966056836E+04    0.46566E+00   -0.12350E+01 22392   0.305E+00    0.146E+01
DAV:   6    -0.151880197828E+04    0.85859E+00   -0.88835E+00 23640   0.242E+00    0.911E+00
DAV:   7    -0.151838871635E+04    0.41326E+00   -0.46265E+00 23496   0.177E+00    0.816E+00
DAV:   8    -0.151818501883E+04    0.20370E+00   -0.40363E+00 23016   0.123E+00    0.751E+00
DAV:   9    -0.151801583082E+04    0.16919E+00   -0.22170E+00 23328   0.912E-01    0.616E+00
DAV:  10    -0.151782893196E+04    0.18690E+00   -0.87192E-01 23096   0.788E-01    0.355E+00
DAV:  11    -0.151790081946E+04   -0.71888E-01   -0.15527E+00 22992   0.599E-01    0.387E+00
DAV:  12    -0.151777386417E+04    0.12696E+00   -0.11176E+00 23056   0.579E-01    0.205E+00
DAV:  13    -0.151781156582E+04   -0.37702E-01   -0.81173E-01 23656   0.460E-01    0.369E+00
DAV:  14    -0.151774893930E+04    0.62627E-01   -0.16961E-01 23256   0.279E-01    0.149E+00
DAV:  15    -0.151775793429E+04   -0.89950E-02   -0.98656E-02 22872   0.171E-01    0.189E+00
DAV:  16    -0.151774756461E+04    0.10370E-01   -0.28486E-02 22408   0.127E-01    0.811E-01
DAV:  17    -0.151774947309E+04   -0.19085E-02   -0.22814E-02 23304   0.116E-01    0.586E-01
DAV:  18    -0.151774878828E+04    0.68481E-03   -0.18504E-02 23032   0.963E-02    0.370E-01
DAV:  19    -0.151774823382E+04    0.55446E-03   -0.52731E-03 22424   0.689E-02    0.149E-01
DAV:  20    -0.151774825604E+04   -0.22222E-04   -0.14967E-03 22480   0.408E-02    0.145E-01
DAV:  21    -0.151774816035E+04    0.95686E-04   -0.13092E-03 22080   0.272E-02    0.850E-02
DAV:  22    -0.151774813074E+04    0.29616E-04   -0.40288E-04 20216   0.183E-02    0.628E-02
DAV:  23    -0.151774811793E+04    0.12804E-04   -0.17662E-04 15688   0.117E-02    0.323E-02
DAV:  24    -0.151774811741E+04    0.52602E-06   -0.56392E-05 13344   0.844E-03 
   7 F= -.15177481E+04 E0= -.15176665E+04  d E =-.188050E+02
 curvature:  -0.31 expect dE=-0.254E+02 dE for cont linesearch -0.108E-01
 trial: gam= 0.55159 g(F)=  0.810E+02 g(S)=  0.635E+00 ort = 0.286E+01 (trialstep = 0.519E+00)
 search vector abs. value=  0.156E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.152122753598E+04   -0.34794E+01   -0.69612E+03 18816   0.123E+02    0.391E+01
DAV:   2    -0.154424653817E+04   -0.23019E+02   -0.33739E+02 21504   0.245E+01    0.258E+01
DAV:   3    -0.154513634300E+04   -0.88980E+00   -0.39275E+01 22928   0.952E+00    0.243E+01
DAV:   4    -0.153687972543E+04    0.82566E+01   -0.34256E+01 23792   0.614E+00    0.136E+01
DAV:   5    -0.153506216978E+04    0.18176E+01   -0.86415E+00 23192   0.369E+00    0.109E+01
DAV:   6    -0.153416812103E+04    0.89405E+00   -0.68538E+00 21992   0.280E+00    0.947E+00
DAV:   7    -0.153399508177E+04    0.17304E+00   -0.45053E+00 22520   0.198E+00    0.914E+00
DAV:   8    -0.153401295136E+04   -0.17870E-01   -0.71418E+00 23888   0.209E+00    0.934E+00
DAV:   9    -0.153351826586E+04    0.49469E+00   -0.54523E+00 22808   0.140E+00    0.636E+00
DAV:  10    -0.153341105952E+04    0.10721E+00   -0.23739E+00 23960   0.115E+00    0.567E+00
DAV:  11    -0.153321770883E+04    0.19335E+00   -0.10468E+00 21992   0.852E-01    0.304E+00
DAV:  12    -0.153324914389E+04   -0.31435E-01   -0.89176E-01 23392   0.686E-01    0.358E+00
DAV:  13    -0.153318671460E+04    0.62429E-01   -0.82323E-01 23408   0.484E-01    0.264E+00
DAV:  14    -0.153317216848E+04    0.14546E-01   -0.39037E-01 23288   0.368E-01    0.193E+00
DAV:  15    -0.153316149919E+04    0.10669E-01   -0.64450E-02 22560   0.222E-01    0.112E+00
DAV:  16    -0.153315824487E+04    0.32543E-02   -0.26299E-02 22776   0.153E-01    0.794E-01
DAV:  17    -0.153315557787E+04    0.26670E-02   -0.15300E-02 22288   0.113E-01    0.406E-01
DAV:  18    -0.153315548704E+04    0.90825E-04   -0.76870E-03 22256   0.925E-02    0.422E-01
DAV:  19    -0.153315498063E+04    0.50641E-03   -0.66008E-03 22232   0.652E-02    0.215E-01
DAV:  20    -0.153315482487E+04    0.15576E-03   -0.25332E-03 22256   0.425E-02    0.128E-01
DAV:  21    -0.153315477905E+04    0.45825E-04   -0.10166E-03 22280   0.275E-02    0.968E-02
DAV:  22    -0.153315476433E+04    0.14722E-04   -0.71768E-04 20648   0.198E-02    0.781E-02
DAV:  23    -0.153315474435E+04    0.19979E-04   -0.26119E-04 16328   0.137E-02    0.562E-02
DAV:  24    -0.153315474128E+04    0.30715E-05   -0.20529E-04 14376   0.123E-02    0.624E-02
DAV:  25    -0.153315472736E+04    0.13921E-04   -0.16070E-04 13264   0.853E-03    0.211E-02
DAV:  26    -0.153315472872E+04   -0.13599E-05   -0.18642E-05 11048   0.541E-03 
   8 F= -.15331547E+04 E0= -.15331249E+04  d E =-.154066E+02
 trial-energy change:  -15.406611  1 .order  -16.515211  -43.222593   10.192170
 step:   0.4093(harm=  0.4201)  dis= 0.16986  next Energy= -1534.243486 (dE=-0.165E+02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.153398432164E+04   -0.82959E+00   -0.31780E+02 18816   0.261E+01    0.762E+00
DAV:   2    -0.153613024403E+04   -0.21459E+01   -0.20075E+01 21936   0.507E+00    0.106E+01
DAV:   3    -0.153522377146E+04    0.90647E+00   -0.67815E+00 22832   0.246E+00    0.899E+00
DAV:   4    -0.153466911915E+04    0.55465E+00   -0.51423E+00 22552   0.150E+00    0.742E+00
DAV:   5    -0.153435819235E+04    0.31093E+00   -0.17894E+00 22728   0.108E+00    0.386E+00
DAV:   6    -0.153433695723E+04    0.21235E-01   -0.15587E+00 23128   0.912E-01    0.479E+00
DAV:   7    -0.153426220252E+04    0.74755E-01   -0.21115E+00 23296   0.749E-01    0.457E+00
DAV:   8    -0.153424546283E+04    0.16740E-01   -0.12702E+00 23464   0.579E-01    0.326E+00
DAV:   9    -0.153424473745E+04    0.72538E-03   -0.62628E-01 23496   0.480E-01    0.348E+00
DAV:  10    -0.153418412617E+04    0.60611E-01   -0.52468E-01 23192   0.395E-01    0.169E+00
DAV:  11    -0.153418726384E+04   -0.31377E-02   -0.94280E-02 23096   0.281E-01    0.149E+00
DAV:  12    -0.153417511715E+04    0.12147E-01   -0.36733E-02 23072   0.188E-01    0.766E-01
DAV:  13    -0.153417195188E+04    0.31653E-02   -0.15435E-02 22872   0.116E-01    0.290E-01
DAV:  14    -0.153417200058E+04   -0.48696E-04   -0.48678E-03 22024   0.700E-02    0.231E-01
DAV:  15    -0.153417160715E+04    0.39343E-03   -0.22309E-03 21936   0.443E-02    0.100E-01
DAV:  16    -0.153417166933E+04   -0.62179E-04   -0.10552E-03 22384   0.326E-02    0.121E-01
DAV:  17    -0.153417159052E+04    0.78810E-04   -0.96254E-04 22552   0.272E-02    0.893E-02
DAV:  18    -0.153417155486E+04    0.35663E-04   -0.25914E-04 21256   0.158E-02    0.562E-02
DAV:  19    -0.153417153880E+04    0.16060E-04   -0.19856E-04 14264   0.109E-02    0.326E-02
DAV:  20    -0.153417153290E+04    0.58958E-05   -0.50410E-05 12432   0.740E-03 
   9 F= -.15341715E+04 E0= -.15341347E+04  d E =-.164234E+02
 curvature:  -0.39 expect dE=-0.213E+02 dE for cont linesearch -0.309E-02
 trial: gam= 0.54086 g(F)=  0.537E+02 g(S)=  0.955E+00 ort = 0.111E+01 (trialstep = 0.497E+00)
 search vector abs. value=  0.102E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.153986266151E+04   -0.56911E+01   -0.42295E+03 18816   0.942E+01    0.238E+01
DAV:   2    -0.155429360995E+04   -0.14431E+02   -0.16447E+02 21504   0.166E+01    0.170E+01
DAV:   3    -0.155323274331E+04    0.10609E+01   -0.37900E+01 22416   0.569E+00    0.166E+01
DAV:   4    -0.155059581483E+04    0.26369E+01   -0.17698E+01 22240   0.351E+00    0.864E+00
DAV:   5    -0.154966168205E+04    0.93413E+00   -0.47222E+00 22336   0.219E+00    0.692E+00
DAV:   6    -0.154983710504E+04   -0.17542E+00   -0.69578E+00 22152   0.169E+00    0.924E+00
DAV:   7    -0.154936169863E+04    0.47541E+00   -0.54465E+00 22968   0.144E+00    0.453E+00
DAV:   8    -0.154938615468E+04   -0.24456E-01   -0.27757E+00 22920   0.143E+00    0.531E+00
DAV:   9    -0.154924789602E+04    0.13826E+00   -0.37919E+00 22712   0.945E-01    0.356E+00
DAV:  10    -0.154913827862E+04    0.10962E+00   -0.66125E-01 23400   0.645E-01    0.202E+00
DAV:  11    -0.154916306435E+04   -0.24786E-01   -0.40237E-01 22256   0.489E-01    0.281E+00
DAV:  12    -0.154911875006E+04    0.44314E-01   -0.41068E-01 23848   0.385E-01    0.165E+00
DAV:  13    -0.154910990738E+04    0.88427E-02   -0.98279E-02 22872   0.252E-01    0.105E+00
DAV:  14    -0.154910404714E+04    0.58602E-02   -0.50484E-02 22824   0.198E-01    0.711E-01
DAV:  15    -0.154910171684E+04    0.23303E-02   -0.26611E-02 22784   0.135E-01    0.417E-01
DAV:  16    -0.154910137240E+04    0.34444E-03   -0.21820E-02 22952   0.101E-01    0.378E-01
DAV:  17    -0.154910038125E+04    0.99115E-03   -0.60183E-03 22568   0.658E-02    0.182E-01
DAV:  18    -0.154910026448E+04    0.11677E-03   -0.16860E-03 22512   0.413E-02    0.117E-01
DAV:  19    -0.154910021741E+04    0.47072E-04   -0.60042E-04 22472   0.297E-02    0.827E-02
DAV:  20    -0.154910016701E+04    0.50400E-04   -0.20646E-04 21664   0.230E-02    0.344E-02
DAV:  21    -0.154910015583E+04    0.11179E-04   -0.83623E-05 19448   0.145E-02    0.173E-02
DAV:  22    -0.154910015264E+04    0.31887E-05   -0.22502E-05 12960   0.924E-03 
  10 F= -.15491002E+04 E0= -.15490973E+04  d E =-.149286E+02
 trial-energy change:  -14.928620  1 .order  -13.715279  -27.491383    0.060824
 step:   0.4963(harm=  0.4960)  dis= 0.15115  next Energy= -1549.100206 (dE=-0.149E+02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.154910018460E+04   -0.28769E-04   -0.13350E-02 19264   0.168E-01    0.383E-02
DAV:   2    -0.154910024468E+04   -0.60085E-04   -0.51941E-04 21592   0.279E-02    0.673E-02
DAV:   3    -0.154910021608E+04    0.28607E-04   -0.27050E-04 15232   0.126E-02    0.401E-02
DAV:   4    -0.154910021644E+04   -0.36701E-06   -0.96477E-05 13264   0.789E-03 
  11 F= -.15491002E+04 E0= -.15490970E+04  d E =-.149287E+02
 curvature:  -0.44 expect dE=-0.214E+02 dE for cont linesearch -0.422E-06
 trial: gam= 0.76053 g(F)=  0.488E+02 g(S)=  0.224E+00 ort =-0.992E-02 (trialstep = 0.469E+00)
 search vector abs. value=  0.108E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.153983285238E+04    0.92674E+01   -0.40080E+03 18888   0.912E+01    0.224E+01
DAV:   2    -0.155230516876E+04   -0.12472E+02   -0.15437E+02 21592   0.169E+01    0.165E+01
DAV:   3    -0.155014570927E+04    0.21595E+01   -0.17314E+01 22544   0.565E+00    0.133E+01
DAV:   4    -0.154844216578E+04    0.17035E+01   -0.20289E+01 22072   0.313E+00    0.811E+00
DAV:   5    -0.154726287986E+04    0.11793E+01   -0.25152E+00 22440   0.220E+00    0.500E+00
DAV:   6    -0.154719812416E+04    0.64756E-01   -0.40988E+00 21640   0.155E+00    0.444E+00
DAV:   7    -0.154715707730E+04    0.41047E-01   -0.26652E+00 22568   0.111E+00    0.358E+00
DAV:   8    -0.154704738496E+04    0.10969E+00   -0.47371E-01 22544   0.755E-01    0.236E+00
DAV:   9    -0.154700753111E+04    0.39854E-01   -0.41457E-01 22640   0.473E-01    0.161E+00
DAV:  10    -0.154701260641E+04   -0.50753E-02   -0.33914E-01 22224   0.335E-01    0.153E+00
DAV:  11    -0.154699416866E+04    0.18438E-01   -0.69201E-02 22640   0.230E-01    0.708E-01
DAV:  12    -0.154699271133E+04    0.14573E-02   -0.51788E-02 22864   0.176E-01    0.545E-01
DAV:  13    -0.154699047531E+04    0.22360E-02   -0.11708E-02 22472   0.112E-01    0.232E-01
DAV:  14    -0.154699062559E+04   -0.15029E-03   -0.87530E-03 22576   0.725E-02    0.246E-01
DAV:  15    -0.154699002594E+04    0.59965E-03   -0.63226E-03 22736   0.526E-02    0.853E-02
DAV:  16    -0.154699003233E+04   -0.63864E-05   -0.60911E-04 22224   0.343E-02    0.946E-02
DAV:  17    -0.154698996698E+04    0.65347E-04   -0.46262E-04 21840   0.205E-02    0.305E-02
DAV:  18    -0.154698996701E+04   -0.28274E-07   -0.74891E-05 16560   0.134E-02 
  12 F= -.15469900E+04 E0= -.15469885E+04  d E =0.211025E+01
 trial-energy change:    2.110249  1 .order    6.402101  -22.969284   35.773486
 step:   0.2346(harm=  0.1833)  dis= 0.08284  next Energy= -1555.387949 (dE=-0.629E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.155408478749E+04   -0.70948E+01   -0.10232E+03 18816   0.466E+01    0.119E+01
DAV:   2    -0.155720804411E+04   -0.31233E+01   -0.40383E+01 21688   0.817E+00    0.111E+01
DAV:   3    -0.155662946250E+04    0.57858E+00   -0.19648E+01 22272   0.331E+00    0.926E+00
DAV:   4    -0.155524175402E+04    0.13877E+01   -0.30514E+00 22344   0.191E+00    0.578E+00
DAV:   5    -0.155522526730E+04    0.16487E-01   -0.67146E+00 22288   0.123E+00    0.441E+00
DAV:   6    -0.155513166339E+04    0.93604E-01   -0.13160E+00 22256   0.964E-01    0.494E+00
DAV:   7    -0.155500371623E+04    0.12795E+00   -0.37918E+00 23232   0.785E-01    0.220E+00
DAV:   8    -0.155498668882E+04    0.17027E-01   -0.33147E-01 22600   0.639E-01    0.214E+00
DAV:   9    -0.155496860373E+04    0.18085E-01   -0.40525E-01 22640   0.451E-01    0.185E+00
DAV:  10    -0.155494731696E+04    0.21287E-01   -0.21189E-01 22864   0.371E-01    0.102E+00
DAV:  11    -0.155493819314E+04    0.91238E-02   -0.60629E-02 22624   0.255E-01    0.984E-01
DAV:  12    -0.155492989364E+04    0.82995E-02   -0.34337E-02 22336   0.151E-01    0.784E-01
DAV:  13    -0.155492270976E+04    0.71839E-02   -0.19876E-02 23312   0.134E-01    0.513E-01
DAV:  14    -0.155492017808E+04    0.25317E-02   -0.12832E-02 22960   0.103E-01    0.344E-01
DAV:  15    -0.155491917582E+04    0.10023E-02   -0.49137E-03 22552   0.818E-02    0.197E-01
DAV:  16    -0.155491912293E+04    0.52889E-04   -0.26430E-03 22632   0.581E-02    0.184E-01
DAV:  17    -0.155491876668E+04    0.35625E-03   -0.10609E-03 22504   0.346E-02    0.722E-02
DAV:  18    -0.155491874485E+04    0.21833E-04   -0.33739E-04 21344   0.232E-02    0.552E-02
DAV:  19    -0.155491870437E+04    0.40476E-04   -0.21560E-04 18304   0.211E-02    0.273E-02
DAV:  20    -0.155491870132E+04    0.30554E-05   -0.44392E-05 18144   0.116E-02 
  13 F= -.15549187E+04 E0= -.15549217E+04  d E =-.581848E+01
 curvature:  -0.20 expect dE=-0.917E+01 dE for cont linesearch -0.226E-05
 trial: gam= 0.69507 g(F)=  0.469E+02 g(S)=  0.120E+00 ort = 0.353E-01 (trialstep = 0.422E+00)
 search vector abs. value=  0.992E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.155375209793E+04    0.11666E+01   -0.29326E+03 18816   0.783E+01    0.211E+01
DAV:   2    -0.156293519051E+04   -0.91831E+01   -0.11716E+02 21808   0.140E+01    0.164E+01
DAV:   3    -0.156133749160E+04    0.15977E+01   -0.22130E+01 22216   0.500E+00    0.121E+01
DAV:   4    -0.155952076414E+04    0.18167E+01   -0.95632E+00 21736   0.270E+00    0.808E+00
DAV:   5    -0.155895854406E+04    0.56222E+00   -0.27756E+00 21832   0.192E+00    0.731E+00
DAV:   6    -0.155888413819E+04    0.74406E-01   -0.67750E+00 22128   0.162E+00    0.622E+00
DAV:   7    -0.155868251368E+04    0.20162E+00   -0.29918E+00 22368   0.147E+00    0.461E+00
DAV:   8    -0.155850409888E+04    0.17841E+00   -0.27116E+00 22744   0.101E+00    0.210E+00
DAV:   9    -0.155856253621E+04   -0.58437E-01   -0.11284E+00 22400   0.775E-01    0.362E+00
DAV:  10    -0.155845774369E+04    0.10479E+00   -0.35050E-01 22592   0.523E-01    0.112E+00
DAV:  11    -0.155845851965E+04   -0.77596E-03   -0.19950E-01 22256   0.378E-01    0.102E+00
DAV:  12    -0.155845345907E+04    0.50606E-02   -0.94255E-02 22472   0.256E-01    0.891E-01
DAV:  13    -0.155844688106E+04    0.65780E-02   -0.70350E-02 22576   0.167E-01    0.373E-01
DAV:  14    -0.155844623863E+04    0.64244E-03   -0.17271E-02 22360   0.115E-01    0.239E-01
DAV:  15    -0.155844610340E+04    0.13522E-03   -0.75280E-03 22312   0.830E-02    0.251E-01
DAV:  16    -0.155844554638E+04    0.55702E-03   -0.32610E-03 22496   0.549E-02    0.923E-02
DAV:  17    -0.155844548461E+04    0.61772E-04   -0.10955E-03 22160   0.367E-02    0.596E-02
DAV:  18    -0.155844547576E+04    0.88539E-05   -0.41504E-04 21968   0.203E-02    0.473E-02
DAV:  19    -0.155844546521E+04    0.10545E-04   -0.24623E-04 16560   0.146E-02    0.341E-02
DAV:  20    -0.155844545567E+04    0.95428E-05   -0.11106E-04 14760   0.105E-02    0.206E-02
DAV:  21    -0.155844545517E+04    0.50437E-06   -0.72793E-05 13288   0.865E-03 
  14 F= -.15584455E+04 E0= -.15584358E+04  d E =-.352675E+01
 trial-energy change:   -3.526754  1 .order   -4.747396  -19.851180   10.356388
 step:   0.2527(harm=  0.2772)  dis= 0.08607  next Energy= -1560.601088 (dE=-0.568E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.155985900513E+04   -0.14135E+01   -0.47679E+02 18816   0.316E+01    0.698E+00
DAV:   2    -0.156137098155E+04   -0.15120E+01   -0.14225E+01 21552   0.525E+00    0.719E+00
DAV:   3    -0.156113868429E+04    0.23230E+00   -0.38752E+00 22312   0.197E+00    0.639E+00
DAV:   4    -0.156058540560E+04    0.55328E+00   -0.94945E-01 22368   0.116E+00    0.292E+00
DAV:   5    -0.156051897846E+04    0.66427E-01   -0.52103E-01 21688   0.778E-01    0.264E+00
DAV:   6    -0.156052220216E+04   -0.32237E-02   -0.12753E+00 22592   0.661E-01    0.225E+00
DAV:   7    -0.156048196415E+04    0.40238E-01   -0.57232E-01 22712   0.473E-01    0.191E+00
DAV:   8    -0.156047334872E+04    0.86154E-02   -0.68835E-01 23016   0.368E-01    0.195E+00
DAV:   9    -0.156045888413E+04    0.14465E-01   -0.38981E-01 23248   0.276E-01    0.112E+00
DAV:  10    -0.156044786903E+04    0.11015E-01   -0.75155E-02 22720   0.165E-01    0.372E-01
DAV:  11    -0.156045002096E+04   -0.21519E-02   -0.28076E-02 22616   0.115E-01    0.533E-01
DAV:  12    -0.156044796690E+04    0.20541E-02   -0.21595E-02 22672   0.852E-02    0.302E-01
DAV:  13    -0.156044741470E+04    0.55220E-03   -0.70236E-03 23128   0.653E-02    0.162E-01
DAV:  14    -0.156044722119E+04    0.19351E-03   -0.15555E-03 22480   0.438E-02    0.966E-02
DAV:  15    -0.156044718014E+04    0.41058E-04   -0.33284E-04 22080   0.284E-02    0.732E-02
DAV:  16    -0.156044713568E+04    0.44452E-04   -0.16334E-04 20616   0.199E-02    0.360E-02
DAV:  17    -0.156044712040E+04    0.15286E-04   -0.79910E-05 14456   0.116E-02    0.181E-02
DAV:  18    -0.156044711794E+04    0.24585E-05   -0.15840E-05 13504   0.797E-03 
  15 F= -.15604471E+04 E0= -.15604363E+04  d E =-.552842E+01
 curvature:  -0.28 expect dE=-0.526E+01 dE for cont linesearch -0.139E-02
 trial: gam= 0.35436 g(F)=  0.184E+02 g(S)=  0.115E+00 ort = 0.697E+00 (trialstep = 0.388E+00)
 search vector abs. value=  0.315E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.156379887848E+04   -0.33518E+01   -0.84147E+02 18816   0.428E+01    0.969E+00
DAV:   2    -0.156687615037E+04   -0.30773E+01   -0.45925E+01 22160   0.761E+00    0.918E+00
DAV:   3    -0.156625964477E+04    0.61651E+00   -0.14674E+01 22024   0.311E+00    0.774E+00
DAV:   4    -0.156588289372E+04    0.37675E+00   -0.95811E+00 22272   0.169E+00    0.548E+00
DAV:   5    -0.156546931212E+04    0.41358E+00   -0.15529E+00 22264   0.111E+00    0.422E+00
DAV:   6    -0.156527720952E+04    0.19210E+00   -0.91584E-01 21824   0.762E-01    0.284E+00
DAV:   7    -0.156549169360E+04   -0.21448E+00   -0.20299E+00 23136   0.955E-01    0.754E+00
DAV:   8    -0.156531021420E+04    0.18148E+00   -0.74028E-01 22608   0.926E-01    0.448E+00
DAV:   9    -0.156516026391E+04    0.14995E+00   -0.71928E-01 21960   0.606E-01    0.131E+00
DAV:  10    -0.156516616855E+04   -0.59046E-02   -0.18584E-01 21824   0.427E-01    0.125E+00
DAV:  11    -0.156515161744E+04    0.14551E-01   -0.12444E-01 21832   0.253E-01    0.503E-01
DAV:  12    -0.156515298820E+04   -0.13708E-02   -0.73389E-02 22512   0.195E-01    0.566E-01
DAV:  13    -0.156515074552E+04    0.22427E-02   -0.35133E-02 22640   0.112E-01    0.350E-01
DAV:  14    -0.156514994443E+04    0.80109E-03   -0.12489E-02 23800   0.897E-02    0.246E-01
DAV:  15    -0.156514946156E+04    0.48287E-03   -0.49848E-03 22528   0.607E-02    0.101E-01
DAV:  16    -0.156514940528E+04    0.56281E-04   -0.10269E-03 22360   0.419E-02    0.963E-02
DAV:  17    -0.156514929248E+04    0.11280E-03   -0.63143E-04 22696   0.252E-02    0.440E-02
DAV:  18    -0.156514927727E+04    0.15211E-04   -0.16718E-04 20424   0.159E-02    0.349E-02
DAV:  19    -0.156514925608E+04    0.21187E-04   -0.61105E-05 16440   0.132E-02    0.248E-02
DAV:  20    -0.156514922820E+04    0.27884E-04   -0.57679E-05 15640   0.155E-02    0.137E-02
DAV:  21    -0.156514921410E+04    0.14099E-04   -0.47923E-05 17792   0.130E-02    0.163E-02
DAV:  22    -0.156514918998E+04    0.24115E-04   -0.43377E-05 15000   0.189E-02    0.156E-02
DAV:  23    -0.156514916671E+04    0.23275E-04   -0.11596E-04 20568   0.215E-02    0.991E-03
DAV:  24    -0.156514915713E+04    0.95782E-05   -0.73862E-05 19848   0.157E-02 
  16 F= -.15651492E+04 E0= -.15651323E+04  d E =-.470204E+01
 trial-energy change:   -4.702039  1 .order   -4.636725   -7.290440   -1.983010
 step:   0.5200(harm=  0.5330)  dis= 0.09064  next Energy= -1565.488826 (dE=-0.504E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.156533822340E+04   -0.18906E+00   -0.97908E+01 18816   0.146E+01    0.330E+00
DAV:   2    -0.156585065135E+04   -0.51243E+00   -0.66071E+00 22248   0.264E+00    0.501E+00
DAV:   3    -0.156567509494E+04    0.17556E+00   -0.22497E+00 22080   0.118E+00    0.392E+00
DAV:   4    -0.156558231126E+04    0.92784E-01   -0.22151E+00 22440   0.643E-01    0.281E+00
DAV:   5    -0.156549497209E+04    0.87339E-01   -0.62865E-01 22208   0.417E-01    0.114E+00
DAV:   6    -0.156551642299E+04   -0.21451E-01   -0.34933E-01 22336   0.349E-01    0.239E+00
DAV:   7    -0.156548214852E+04    0.34274E-01   -0.38265E-01 21968   0.291E-01    0.678E-01
DAV:   8    -0.156548622560E+04   -0.40771E-02   -0.69412E-02 22672   0.210E-01    0.898E-01
DAV:   9    -0.156548019133E+04    0.60343E-02   -0.42167E-02 22776   0.156E-01    0.466E-01
DAV:  10    -0.156547950575E+04    0.68558E-03   -0.10403E-02 22808   0.108E-01    0.353E-01
DAV:  11    -0.156547867285E+04    0.83290E-03   -0.10562E-02 22520   0.645E-02    0.186E-01
DAV:  12    -0.156547851811E+04    0.15475E-03   -0.22326E-03 22512   0.398E-02    0.114E-01
DAV:  13    -0.156547842066E+04    0.97448E-04   -0.93957E-04 22328   0.239E-02    0.644E-02
DAV:  14    -0.156547842214E+04   -0.14784E-05   -0.48830E-04 20784   0.187E-02    0.583E-02
DAV:  15    -0.156547838612E+04    0.36017E-04   -0.23347E-04 18352   0.150E-02    0.235E-02
DAV:  16    -0.156547838888E+04   -0.27563E-05   -0.10062E-04 14480   0.103E-02    0.257E-02
DAV:  17    -0.156547838109E+04    0.77813E-05   -0.50849E-05 12120   0.699E-03 
  17 F= -.15654784E+04 E0= -.15654572E+04  d E =-.503126E+01
 curvature:  -0.44 expect dE=-0.665E+01 dE for cont linesearch -0.502E-03
 trial: gam= 0.76677 g(F)=  0.149E+02 g(S)=  0.124E+00 ort =-0.189E+00 (trialstep = 0.393E+00)
 search vector abs. value=  0.332E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.156759669358E+04   -0.21183E+01   -0.89801E+02 18816   0.440E+01    0.816E+00
DAV:   2    -0.156992131006E+04   -0.23246E+01   -0.26413E+01 21712   0.680E+00    0.756E+00
DAV:   3    -0.156965950930E+04    0.26180E+00   -0.34210E+00 21920   0.220E+00    0.593E+00
DAV:   4    -0.156948069545E+04    0.17881E+00   -0.34317E+00 22128   0.125E+00    0.495E+00
DAV:   5    -0.156918743022E+04    0.29327E+00   -0.43621E-01 22168   0.862E-01    0.267E+00
DAV:   6    -0.156919286970E+04   -0.54395E-02   -0.89018E-01 22336   0.826E-01    0.316E+00
DAV:   7    -0.156918838265E+04    0.44870E-02   -0.20477E+00 22304   0.696E-01    0.243E+00
DAV:   8    -0.156910475022E+04    0.83632E-01   -0.21182E-01 22824   0.476E-01    0.804E-01
DAV:   9    -0.156910647818E+04   -0.17280E-02   -0.98936E-02 21984   0.274E-01    0.815E-01
DAV:  10    -0.156910311539E+04    0.33628E-02   -0.83105E-02 22176   0.188E-01    0.558E-01
DAV:  11    -0.156910189782E+04    0.12176E-02   -0.40547E-02 22280   0.111E-01    0.396E-01
DAV:  12    -0.156910095443E+04    0.94339E-03   -0.16318E-02 22368   0.818E-02    0.219E-01
DAV:  13    -0.156910067502E+04    0.27940E-03   -0.64758E-03 22664   0.586E-02    0.161E-01
DAV:  14    -0.156910069730E+04   -0.22277E-04   -0.47082E-03 22376   0.388E-02    0.160E-01
DAV:  15    -0.156910046954E+04    0.22776E-03   -0.16679E-03 22584   0.304E-02    0.438E-02
DAV:  16    -0.156910049155E+04   -0.22013E-04   -0.28802E-04 21920   0.165E-02    0.462E-02
DAV:  17    -0.156910046817E+04    0.23381E-04   -0.12390E-04 14352   0.999E-03    0.160E-02
DAV:  18    -0.156910047049E+04   -0.23123E-05   -0.15555E-05 12384   0.654E-03 
  18 F= -.15691005E+04 E0= -.15690882E+04  d E =-.362209E+01
 trial-energy change:   -3.622089  1 .order   -3.613569   -5.835194   -1.391944
 step:   0.5158(harm=  0.5158)  dis= 0.09179  next Energy= -1569.309979 (dE=-0.383E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.156917835084E+04   -0.77883E-01   -0.88428E+01 18816   0.138E+01    0.252E+00
DAV:   2    -0.156941912717E+04   -0.24078E+00   -0.25480E+00 21592   0.210E+00    0.288E+00
DAV:   3    -0.156936698950E+04    0.52138E-01   -0.46044E-01 22240   0.720E-01    0.195E+00
DAV:   4    -0.156934213760E+04    0.24852E-01   -0.13656E-01 21792   0.389E-01    0.167E+00
DAV:   5    -0.156931849944E+04    0.23638E-01   -0.93020E-02 22240   0.268E-01    0.820E-01
DAV:   6    -0.156933228497E+04   -0.13786E-01   -0.20802E-01 22112   0.266E-01    0.163E+00
DAV:   7    -0.156931464601E+04    0.17639E-01   -0.22752E-01 22384   0.192E-01    0.538E-01
DAV:   8    -0.156931401393E+04    0.63208E-03   -0.27685E-02 22528   0.123E-01    0.398E-01
DAV:   9    -0.156931273042E+04    0.12835E-02   -0.10084E-02 22408   0.732E-02    0.199E-01
DAV:  10    -0.156931276038E+04   -0.29963E-04   -0.59649E-03 21800   0.511E-02    0.197E-01
DAV:  11    -0.156931252779E+04    0.23260E-03   -0.40350E-03 22520   0.333E-02    0.981E-02
DAV:  12    -0.156931249386E+04    0.33930E-04   -0.68353E-04 21432   0.213E-02    0.702E-02
DAV:  13    -0.156931245886E+04    0.34999E-04   -0.44585E-04 20040   0.156E-02    0.402E-02
DAV:  14    -0.156931245583E+04    0.30272E-05   -0.13308E-04 15136   0.119E-02    0.275E-02
DAV:  15    -0.156931244884E+04    0.69850E-05   -0.51740E-05 13824   0.794E-03 
  19 F= -.15693124E+04 E0= -.15693011E+04  d E =-.383407E+01
 curvature:  -0.58 expect dE=-0.116E+02 dE for cont linesearch -0.208E-03
 trial: gam= 1.23269 g(F)=  0.201E+02 g(S)=  0.610E-01 ort =-0.109E+00 (trialstep = 0.197E+00)
 search vector abs. value=  0.704E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157115992720E+04   -0.18475E+01   -0.48299E+02 18816   0.320E+01    0.574E+00
DAV:   2    -0.157219502938E+04   -0.10351E+01   -0.13351E+01 21728   0.480E+00    0.542E+00
DAV:   3    -0.157211368339E+04    0.81346E-01   -0.41509E+00 22328   0.158E+00    0.475E+00
DAV:   4    -0.157197713815E+04    0.13655E+00   -0.17170E+00 22224   0.912E-01    0.350E+00
DAV:   5    -0.157184269950E+04    0.13444E+00   -0.27758E-01 22464   0.608E-01    0.200E+00
DAV:   6    -0.157187108636E+04   -0.28387E-01   -0.80759E-01 22784   0.555E-01    0.279E+00
DAV:   7    -0.157182469562E+04    0.46391E-01   -0.83649E-01 22120   0.475E-01    0.159E+00
DAV:   8    -0.157181142786E+04    0.13268E-01   -0.38924E-01 22504   0.308E-01    0.106E+00
DAV:   9    -0.157181347040E+04   -0.20425E-02   -0.20027E-01 22328   0.217E-01    0.113E+00
DAV:  10    -0.157180394615E+04    0.95242E-02   -0.91045E-02 22640   0.153E-01    0.344E-01
DAV:  11    -0.157180352825E+04    0.41790E-03   -0.14262E-02 22384   0.956E-02    0.216E-01
DAV:  12    -0.157180343545E+04    0.92803E-04   -0.56779E-03 22312   0.593E-02    0.171E-01
DAV:  13    -0.157180312709E+04    0.30837E-03   -0.18698E-03 22576   0.387E-02    0.898E-02
DAV:  14    -0.157180315220E+04   -0.25113E-04   -0.13999E-03 22304   0.256E-02    0.885E-02
DAV:  15    -0.157180308089E+04    0.71306E-04   -0.73741E-04 22136   0.192E-02    0.372E-02
DAV:  16    -0.157180307571E+04    0.51799E-05   -0.10597E-04 16856   0.114E-02    0.215E-02
DAV:  17    -0.157180307139E+04    0.43261E-05   -0.18151E-05 12600   0.645E-03 
  20 F= -.15718031E+04 E0= -.15717960E+04  d E =-.249062E+01
 trial-energy change:   -2.490623  1 .order   -2.589347   -3.948674   -1.230020
 step:   0.3398(harm=  0.2861)  dis= 0.10790  next Energy= -1572.211258 (dE=-0.290E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157179304660E+04    0.10029E-01   -0.25293E+02 18816   0.232E+01    0.404E+00
DAV:   2    -0.157235620538E+04   -0.56316E+00   -0.68631E+00 21768   0.342E+00    0.376E+00
DAV:   3    -0.157235892753E+04   -0.27222E-02   -0.15605E+00 22360   0.108E+00    0.399E+00
DAV:   4    -0.157222135912E+04    0.13757E+00   -0.93929E-01 22288   0.654E-01    0.223E+00
DAV:   5    -0.157219167188E+04    0.29687E-01   -0.49976E-01 22200   0.433E-01    0.159E+00
DAV:   6    -0.157220872441E+04   -0.17053E-01   -0.66117E-01 22720   0.419E-01    0.223E+00
DAV:   7    -0.157218264013E+04    0.26084E-01   -0.62521E-01 22664   0.357E-01    0.131E+00
DAV:   8    -0.157216935382E+04    0.13286E-01   -0.14152E-01 22712   0.244E-01    0.556E-01
DAV:   9    -0.157216803383E+04    0.13200E-02   -0.33536E-02 22072   0.149E-01    0.364E-01
DAV:  10    -0.157216697599E+04    0.10578E-02   -0.11342E-02 22440   0.951E-02    0.195E-01
DAV:  11    -0.157216689330E+04    0.82693E-04   -0.49275E-03 22264   0.541E-02    0.159E-01
DAV:  12    -0.157216672072E+04    0.17258E-03   -0.29430E-03 22336   0.311E-02    0.964E-02
DAV:  13    -0.157216664334E+04    0.77382E-04   -0.81429E-04 21840   0.233E-02    0.447E-02
DAV:  14    -0.157216663447E+04    0.88649E-05   -0.16943E-04 21520   0.172E-02    0.160E-02
DAV:  15    -0.157216663456E+04   -0.88316E-07   -0.36060E-05 13224   0.868E-03 
  21 F= -.15721666E+04 E0= -.15721633E+04  d E =-.285419E+01
 curvature:  -0.32 expect dE=-0.549E+01 dE for cont linesearch -0.331E-02
 trial: gam= 0.80476 g(F)=  0.170E+02 g(S)=  0.128E+00 ort =-0.853E+00 (trialstep = 0.226E+00)
 search vector abs. value=  0.614E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157403456783E+04   -0.18679E+01   -0.56599E+02 18816   0.349E+01    0.590E+00
DAV:   2    -0.157546214670E+04   -0.14276E+01   -0.16611E+01 21664   0.515E+00    0.522E+00
DAV:   3    -0.157543956217E+04    0.22585E-01   -0.43661E+00 22376   0.154E+00    0.550E+00
DAV:   4    -0.157522896398E+04    0.21060E+00   -0.34675E+00 22376   0.958E-01    0.376E+00
DAV:   5    -0.157507753352E+04    0.15143E+00   -0.10760E+00 22344   0.632E-01    0.169E+00
DAV:   6    -0.157506818011E+04    0.93534E-02   -0.46730E-01 22224   0.642E-01    0.128E+00
DAV:   7    -0.157506990647E+04   -0.17264E-02   -0.45335E-01 22208   0.423E-01    0.134E+00
DAV:   8    -0.157505165405E+04    0.18252E-01   -0.14801E-01 22760   0.285E-01    0.909E-01
DAV:   9    -0.157504861833E+04    0.30357E-02   -0.32864E-02 22048   0.152E-01    0.610E-01
DAV:  10    -0.157504592577E+04    0.26926E-02   -0.22825E-02 21976   0.125E-01    0.304E-01
DAV:  11    -0.157504601998E+04   -0.94203E-04   -0.17355E-02 22288   0.851E-02    0.269E-01
DAV:  12    -0.157504543075E+04    0.58922E-03   -0.43656E-03 22352   0.507E-02    0.131E-01
DAV:  13    -0.157504546282E+04   -0.32065E-04   -0.20127E-03 22232   0.384E-02    0.125E-01
DAV:  14    -0.157504529640E+04    0.16642E-03   -0.12005E-03 22392   0.264E-02    0.376E-02
DAV:  15    -0.157504529369E+04    0.27040E-05   -0.12623E-04 21208   0.151E-02    0.145E-02
DAV:  16    -0.157504529391E+04   -0.22107E-06   -0.15309E-05 12976   0.738E-03 
  22 F= -.15750453E+04 E0= -.15750355E+04  d E =-.287866E+01
 trial-energy change:   -2.878659  1 .order   -2.868091   -3.713383   -2.022798
 step:   0.4756(harm=  0.4954)  dis= 0.17241  next Energy= -1576.181142 (dE=-0.401E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157490947003E+04    0.13582E+00   -0.69767E+02 18816   0.387E+01    0.657E+00
DAV:   2    -0.157671195605E+04   -0.18025E+01   -0.20743E+01 21752   0.574E+00    0.608E+00
DAV:   3    -0.157664553564E+04    0.66420E-01   -0.69696E+00 22744   0.171E+00    0.567E+00
DAV:   4    -0.157640569546E+04    0.23984E+00   -0.35732E+00 22240   0.104E+00    0.441E+00
DAV:   5    -0.157618807796E+04    0.21762E+00   -0.13661E+00 22296   0.695E-01    0.169E+00
DAV:   6    -0.157622273045E+04   -0.34652E-01   -0.47543E-01 21808   0.733E-01    0.250E+00
DAV:   7    -0.157619750189E+04    0.25229E-01   -0.44440E-01 22280   0.508E-01    0.216E+00
DAV:   8    -0.157616798411E+04    0.29518E-01   -0.12499E-01 22328   0.311E-01    0.972E-01
DAV:   9    -0.157616036342E+04    0.76207E-02   -0.94204E-02 22360   0.196E-01    0.473E-01
DAV:  10    -0.157616032309E+04    0.40336E-04   -0.37067E-02 22064   0.130E-01    0.426E-01
DAV:  11    -0.157615932243E+04    0.10007E-02   -0.26709E-02 22440   0.878E-02    0.270E-01
DAV:  12    -0.157615879703E+04    0.52540E-03   -0.48032E-03 21632   0.558E-02    0.104E-01
DAV:  13    -0.157615878034E+04    0.16690E-04   -0.94858E-04 21976   0.360E-02    0.604E-02
DAV:  14    -0.157615877345E+04    0.68942E-05   -0.91095E-04 22352   0.211E-02    0.429E-02
DAV:  15    -0.157615875427E+04    0.19176E-04   -0.23374E-04 16120   0.111E-02    0.184E-02
DAV:  16    -0.157615875410E+04    0.16703E-06   -0.49634E-05 13344   0.784E-03 
  23 F= -.15761588E+04 E0= -.15761435E+04  d E =-.399212E+01
 curvature:  -0.92 expect dE=-0.144E+02 dE for cont linesearch -0.110E-02
 trial: gam= 0.68442 g(F)=  0.155E+02 g(S)=  0.119E+00 ort =-0.272E+00 (trialstep = 0.276E+00)
 search vector abs. value=  0.440E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157792282243E+04   -0.17641E+01   -0.56668E+02 18816   0.346E+01    0.691E+00
DAV:   2    -0.157969453312E+04   -0.17717E+01   -0.20342E+01 21904   0.543E+00    0.830E+00
DAV:   3    -0.157903789915E+04    0.65663E+00   -0.87735E+00 22248   0.188E+00    0.537E+00
DAV:   4    -0.157886355067E+04    0.17435E+00   -0.35007E+00 21744   0.113E+00    0.493E+00
DAV:   5    -0.157866111022E+04    0.20244E+00   -0.26917E+00 22424   0.781E-01    0.195E+00
DAV:   6    -0.157866810020E+04   -0.69900E-02   -0.56404E-01 21600   0.605E-01    0.224E+00
DAV:   7    -0.157863912602E+04    0.28974E-01   -0.76179E-01 22568   0.426E-01    0.148E+00
DAV:   8    -0.157863993645E+04   -0.81043E-03   -0.10647E-01 22376   0.278E-01    0.122E+00
DAV:   9    -0.157862597885E+04    0.13958E-01   -0.67758E-02 22696   0.199E-01    0.545E-01
DAV:  10    -0.157862392524E+04    0.20536E-02   -0.36438E-02 22136   0.109E-01    0.377E-01
DAV:  11    -0.157862335145E+04    0.57379E-03   -0.16979E-02 22528   0.864E-02    0.290E-01
DAV:  12    -0.157862260067E+04    0.75078E-03   -0.69367E-03 22592   0.604E-02    0.116E-01
DAV:  13    -0.157862251949E+04    0.81173E-04   -0.10592E-03 21488   0.353E-02    0.532E-02
DAV:  14    -0.157862252736E+04   -0.78716E-05   -0.69908E-04 22816   0.246E-02    0.480E-02
DAV:  15    -0.157862249921E+04    0.28150E-04   -0.37343E-04 20448   0.154E-02    0.215E-02
DAV:  16    -0.157862249594E+04    0.32729E-05   -0.60880E-05 13456   0.782E-03 
  24 F= -.15786225E+04 E0= -.15786118E+04  d E =-.246374E+01
 trial-energy change:   -2.463742  1 .order   -2.312120   -4.256397   -0.367842
 step:   0.2964(harm=  0.3016)  dis= 0.07867  next Energy= -1578.636462 (dE=-0.248E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.157863265821E+04   -0.10159E-01   -0.32696E+00 19008   0.263E+00    0.510E-01
DAV:   2    -0.157864364006E+04   -0.10982E-01   -0.11493E-01 21744   0.405E-01    0.892E-01
DAV:   3    -0.157863877755E+04    0.48625E-02   -0.55631E-02 21992   0.148E-01    0.579E-01
DAV:   4    -0.157863921797E+04   -0.44042E-03   -0.18217E-02 21848   0.103E-01    0.594E-01
DAV:   5    -0.157863601765E+04    0.32003E-02   -0.97750E-03 22096   0.763E-02    0.152E-01
DAV:   6    -0.157863658933E+04   -0.57168E-03   -0.62851E-03 21920   0.598E-02    0.246E-01
DAV:   7    -0.157863602007E+04    0.56926E-03   -0.63774E-03 22136   0.455E-02    0.115E-01
DAV:   8    -0.157863597414E+04    0.45927E-04   -0.17002E-03 22032   0.234E-02    0.715E-02
DAV:   9    -0.157863593962E+04    0.34526E-04   -0.36800E-04 19536   0.151E-02    0.349E-02
DAV:  10    -0.157863593170E+04    0.79205E-05   -0.22521E-04 14280   0.943E-03    0.238E-02
DAV:  11    -0.157863593335E+04   -0.16580E-05   -0.10619E-04 12784   0.579E-03    0.239E-02
DAV:  12    -0.157863592755E+04    0.58027E-05   -0.47425E-05 11264   0.424E-03 
  25 F= -.15786359E+04 E0= -.15786255E+04  d E =-.247717E+01
 curvature:  -0.41 expect dE=-0.474E+01 dE for cont linesearch -0.261E-04
 trial: gam= 0.58643 g(F)=  0.114E+02 g(S)=  0.497E-01 ort =-0.528E-01 (trialstep = 0.280E+00)
 search vector abs. value=  0.266E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158019013013E+04   -0.15542E+01   -0.33165E+02 18816   0.267E+01    0.556E+00
DAV:   2    -0.158135184917E+04   -0.11617E+01   -0.13600E+01 21928   0.424E+00    0.726E+00
DAV:   3    -0.158092083208E+04    0.43102E+00   -0.69325E+00 22192   0.157E+00    0.502E+00
DAV:   4    -0.158087394994E+04    0.46882E-01   -0.50096E+00 22096   0.100E+00    0.464E+00
DAV:   5    -0.158062951106E+04    0.24444E+00   -0.17163E+00 22328   0.734E-01    0.174E+00
DAV:   6    -0.158068877548E+04   -0.59264E-01   -0.90043E-01 22032   0.583E-01    0.278E+00
DAV:   7    -0.158062605844E+04    0.62717E-01   -0.35403E-01 21992   0.440E-01    0.156E+00
DAV:   8    -0.158061047648E+04    0.15582E-01   -0.21046E-01 22704   0.300E-01    0.874E-01
DAV:   9    -0.158060748451E+04    0.29920E-02   -0.74151E-02 22296   0.216E-01    0.577E-01
DAV:  10    -0.158060503594E+04    0.24486E-02   -0.32629E-02 22336   0.128E-01    0.343E-01
DAV:  11    -0.158060417099E+04    0.86496E-03   -0.12714E-02 22160   0.795E-02    0.179E-01
DAV:  12    -0.158060390153E+04    0.26946E-03   -0.29524E-03 22104   0.420E-02    0.958E-02
DAV:  13    -0.158060384114E+04    0.60387E-04   -0.11590E-03 21904   0.329E-02    0.540E-02
DAV:  14    -0.158060382276E+04    0.18381E-04   -0.46474E-04 22264   0.236E-02    0.353E-02
DAV:  15    -0.158060380979E+04    0.12967E-04   -0.24399E-04 17632   0.134E-02    0.215E-02
DAV:  16    -0.158060380412E+04    0.56744E-05   -0.58611E-05 12944   0.865E-03 
  26 F= -.15806038E+04 E0= -.15805973E+04  d E =-.196788E+01
 trial-energy change:   -1.967877  1 .order   -1.983827   -3.206922   -0.760732
 step:   0.3715(harm=  0.3667)  dis= 0.08155  next Energy= -1580.728012 (dE=-0.209E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158067998627E+04   -0.76176E-01   -0.35699E+01 18816   0.875E+00    0.178E+00
DAV:   2    -0.158082413501E+04   -0.14415E+00   -0.15930E+00 21928   0.138E+00    0.310E+00
DAV:   3    -0.158075941983E+04    0.64715E-01   -0.10453E+00 22208   0.525E-01    0.190E+00
DAV:   4    -0.158076541154E+04   -0.59917E-02   -0.40941E-01 22040   0.349E-01    0.202E+00
DAV:   5    -0.158072762575E+04    0.37786E-01   -0.20690E-01 22408   0.263E-01    0.545E-01
DAV:   6    -0.158073315179E+04   -0.55260E-02   -0.48617E-02 21664   0.183E-01    0.842E-01
DAV:   7    -0.158072738240E+04    0.57694E-02   -0.39547E-02 22152   0.149E-01    0.380E-01
DAV:   8    -0.158072590166E+04    0.14807E-02   -0.12388E-02 21960   0.979E-02    0.151E-01
DAV:   9    -0.158072614435E+04   -0.24269E-03   -0.65867E-03 21928   0.548E-02    0.200E-01
DAV:  10    -0.158072580628E+04    0.33807E-03   -0.42995E-03 22392   0.386E-02    0.915E-02
DAV:  11    -0.158072574584E+04    0.60444E-04   -0.75598E-04 22400   0.215E-02    0.523E-02
DAV:  12    -0.158072572655E+04    0.19286E-04   -0.22769E-04 18480   0.146E-02    0.414E-02
DAV:  13    -0.158072570855E+04    0.18007E-04   -0.26610E-04 15304   0.123E-02    0.267E-02
DAV:  14    -0.158072569329E+04    0.15261E-04   -0.11834E-04 15704   0.138E-02    0.167E-02
DAV:  15    -0.158072568652E+04    0.67617E-05   -0.47191E-05 14656   0.881E-03 
  27 F= -.15807257E+04 E0= -.15807214E+04  d E =-.208976E+01
 curvature:  -0.42 expect dE=-0.422E+01 dE for cont linesearch -0.482E-04
 trial: gam= 0.88603 g(F)=  0.989E+01 g(S)=  0.862E-01 ort =-0.550E-01 (trialstep = 0.258E+00)
 search vector abs. value=  0.307E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158213532255E+04   -0.14096E+01   -0.32721E+02 18816   0.265E+01    0.508E+00
DAV:   2    -0.158344128729E+04   -0.13060E+01   -0.15294E+01 21712   0.411E+00    0.669E+00
DAV:   3    -0.158279405583E+04    0.64723E+00   -0.46793E+00 22016   0.150E+00    0.375E+00
DAV:   4    -0.158279891182E+04   -0.48560E-02   -0.30687E+00 21632   0.867E-01    0.460E+00
DAV:   5    -0.158267293681E+04    0.12598E+00   -0.29818E+00 22544   0.677E-01    0.245E+00
DAV:   6    -0.158264943248E+04    0.23504E-01   -0.86570E-01 22880   0.455E-01    0.187E+00
DAV:   7    -0.158264615445E+04    0.32780E-02   -0.79912E-01 22160   0.452E-01    0.146E+00
DAV:   8    -0.158261648918E+04    0.29665E-01   -0.15147E-01 22936   0.314E-01    0.864E-01
DAV:   9    -0.158261771232E+04   -0.12231E-02   -0.76865E-02 22344   0.207E-01    0.886E-01
DAV:  10    -0.158261042502E+04    0.72873E-02   -0.45881E-02 22080   0.148E-01    0.182E-01
DAV:  11    -0.158261113988E+04   -0.71486E-03   -0.82113E-03 21840   0.686E-02    0.258E-01
DAV:  12    -0.158261062451E+04    0.51537E-03   -0.43822E-03 22232   0.378E-02    0.127E-01
DAV:  13    -0.158261052320E+04    0.10131E-03   -0.78091E-04 21568   0.277E-02    0.648E-02
DAV:  14    -0.158261050411E+04    0.19095E-04   -0.39730E-04 21768   0.243E-02    0.318E-02
DAV:  15    -0.158261049826E+04    0.58431E-05   -0.11648E-04 16352   0.139E-02    0.176E-02
DAV:  16    -0.158261049671E+04    0.15541E-05   -0.42263E-05 12544   0.754E-03 
  28 F= -.15826105E+04 E0= -.15826052E+04  d E =-.188481E+01
 trial-energy change:   -1.884810  1 .order   -1.896498   -2.556965   -1.236031
 step:   0.5283(harm=  0.4988)  dis= 0.11466  next Energy= -1583.245882 (dE=-0.252E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158268334944E+04   -0.72851E-01   -0.36006E+02 18816   0.277E+01    0.523E+00
DAV:   2    -0.158399047839E+04   -0.13071E+01   -0.15938E+01 21792   0.427E+00    0.608E+00
DAV:   3    -0.158341390855E+04    0.57657E+00   -0.50262E+00 22144   0.154E+00    0.385E+00
DAV:   4    -0.158342840847E+04   -0.14500E-01   -0.36137E+00 21992   0.873E-01    0.427E+00
DAV:   5    -0.158327628296E+04    0.15213E+00   -0.23732E+00 22688   0.709E-01    0.230E+00
DAV:   6    -0.158327414988E+04    0.21331E-02   -0.90712E-01 22920   0.482E-01    0.181E+00
DAV:   7    -0.158323846037E+04    0.35690E-01   -0.25763E-01 21848   0.453E-01    0.119E+00
DAV:   8    -0.158323531029E+04    0.31501E-02   -0.25524E-01 22528   0.289E-01    0.860E-01
DAV:   9    -0.158322895874E+04    0.63516E-02   -0.48471E-02 22200   0.167E-01    0.454E-01
DAV:  10    -0.158322765747E+04    0.13013E-02   -0.17048E-02 21808   0.101E-01    0.319E-01
DAV:  11    -0.158322726591E+04    0.39155E-03   -0.65604E-03 21984   0.590E-02    0.214E-01
DAV:  12    -0.158322694545E+04    0.32046E-03   -0.40972E-03 22264   0.409E-02    0.114E-01
DAV:  13    -0.158322685740E+04    0.88054E-04   -0.10034E-03 21888   0.308E-02    0.502E-02
DAV:  14    -0.158322683392E+04    0.23483E-04   -0.39417E-04 22216   0.242E-02    0.296E-02
DAV:  15    -0.158322682365E+04    0.10266E-04   -0.11884E-04 19968   0.148E-02    0.181E-02
DAV:  16    -0.158322681936E+04    0.42960E-05   -0.21607E-05 13032   0.837E-03 
  29 F= -.15832268E+04 E0= -.15832190E+04  d E =-.250113E+01
 curvature:  -0.76 expect dE=-0.710E+01 dE for cont linesearch -0.103E-02
 trial: gam= 0.88457 g(F)=  0.925E+01 g(S)=  0.754E-01 ort =-0.204E+00 (trialstep = 0.290E+00)
 search vector abs. value=  0.330E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158460124803E+04   -0.13744E+01   -0.43196E+02 18816   0.302E+01    0.591E+00
DAV:   2    -0.158596162920E+04   -0.13604E+01   -0.21432E+01 21672   0.485E+00    0.523E+00
DAV:   3    -0.158567066082E+04    0.29097E+00   -0.63877E+00 22024   0.182E+00    0.612E+00
DAV:   4    -0.158535121659E+04    0.31944E+00   -0.52930E+00 21936   0.910E-01    0.397E+00
DAV:   5    -0.158525203939E+04    0.99177E-01   -0.15667E+00 22816   0.683E-01    0.275E+00
DAV:   6    -0.158523525090E+04    0.16788E-01   -0.10960E+00 22104   0.727E-01    0.219E+00
DAV:   7    -0.158519372351E+04    0.41527E-01   -0.42568E-01 23000   0.486E-01    0.136E+00
DAV:   8    -0.158519682906E+04   -0.31055E-02   -0.18769E-01 22352   0.395E-01    0.155E+00
DAV:   9    -0.158518104000E+04    0.15789E-01   -0.15807E-01 22816   0.308E-01    0.699E-01
DAV:  10    -0.158518200040E+04   -0.96039E-03   -0.54680E-02 22760   0.180E-01    0.678E-01
DAV:  11    -0.158517786563E+04    0.41348E-02   -0.22410E-02 22288   0.994E-02    0.146E-01
DAV:  12    -0.158517878486E+04   -0.91923E-03   -0.38089E-03 21648   0.485E-02    0.312E-01
DAV:  13    -0.158517792626E+04    0.85859E-03   -0.26719E-03 22880   0.483E-02    0.720E-02
DAV:  14    -0.158517795774E+04   -0.31476E-04   -0.48800E-04 20840   0.257E-02    0.323E-02
DAV:  15    -0.158517795335E+04    0.43899E-05   -0.62264E-05 20800   0.138E-02 
  30 F= -.15851780E+04 E0= -.15851637E+04  d E =-.195113E+01
 trial-energy change:   -1.951134  1 .order   -1.926951   -2.654834   -1.199068
 step:   0.4946(harm=  0.5293)  dis= 0.11023  next Energy= -1585.608515 (dE=-0.238E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158532913455E+04   -0.15118E+00   -0.21489E+02 18816   0.213E+01    0.424E+00
DAV:   2    -0.158614170390E+04   -0.81257E+00   -0.12513E+01 21672   0.351E+00    0.451E+00
DAV:   3    -0.158602950597E+04    0.11220E+00   -0.61686E+00 22344   0.144E+00    0.596E+00
DAV:   4    -0.158567421290E+04    0.35529E+00   -0.31892E+00 22176   0.725E-01    0.282E+00
DAV:   5    -0.158564122078E+04    0.32992E-01   -0.11135E+00 22936   0.526E-01    0.204E+00
DAV:   6    -0.158563200493E+04    0.92159E-02   -0.66468E-01 22176   0.482E-01    0.153E+00
DAV:   7    -0.158560483039E+04    0.27175E-01   -0.30479E-01 22984   0.343E-01    0.874E-01
DAV:   8    -0.158561515846E+04   -0.10328E-01   -0.16267E-01 22072   0.278E-01    0.139E+00
DAV:   9    -0.158560025088E+04    0.14908E-01   -0.12601E-01 23176   0.227E-01    0.435E-01
DAV:  10    -0.158560252129E+04   -0.22704E-02   -0.21445E-02 22928   0.121E-01    0.569E-01
DAV:  11    -0.158559991876E+04    0.26025E-02   -0.12802E-02 22832   0.714E-02    0.121E-01
DAV:  12    -0.158560041398E+04   -0.49522E-03   -0.13402E-03 21816   0.368E-02    0.229E-01
DAV:  13    -0.158559999503E+04    0.41895E-03   -0.77689E-04 22816   0.368E-02    0.571E-02
DAV:  14    -0.158560000028E+04   -0.52491E-05   -0.20235E-04 21016   0.193E-02    0.201E-02
DAV:  15    -0.158559999883E+04    0.14553E-05   -0.34618E-05 13624   0.102E-02 
  31 F= -.15856000E+04 E0= -.15855819E+04  d E =-.237318E+01
 curvature:  -0.94 expect dE=-0.163E+02 dE for cont linesearch -0.266E-03
 trial: gam= 1.73450 g(F)=  0.174E+02 g(S)=  0.154E-01 ort =-0.970E-01 (trialstep = 0.939E-01)
 search vector abs. value=  0.116E+03
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158669869389E+04   -0.10987E+01   -0.15985E+02 18816   0.183E+01    0.359E+00
DAV:   2    -0.158731952720E+04   -0.62083E+00   -0.10035E+01 21688   0.301E+00    0.349E+00
DAV:   3    -0.158710169376E+04    0.21783E+00   -0.21985E+00 22656   0.117E+00    0.447E+00
DAV:   4    -0.158695391612E+04    0.14778E+00   -0.16825E+00 22256   0.507E-01    0.243E+00
DAV:   5    -0.158694601561E+04    0.79005E-02   -0.99155E-01 25552   0.524E-01    0.229E+00
DAV:   6    -0.158692722895E+04    0.18787E-01   -0.65365E-01 22400   0.401E-01    0.152E+00
DAV:   7    -0.158690372877E+04    0.23500E-01   -0.27454E-01 23456   0.305E-01    0.847E-01
DAV:   8    -0.158691174760E+04   -0.80188E-02   -0.22104E-01 22912   0.283E-01    0.108E+00
DAV:   9    -0.158689972719E+04    0.12020E-01   -0.91681E-02 23024   0.204E-01    0.355E-01
DAV:  10    -0.158690621503E+04   -0.64878E-02   -0.76221E-02 23448   0.137E-01    0.101E+00
DAV:  11    -0.158689899015E+04    0.72249E-02   -0.59792E-02 23992   0.109E-01    0.156E-01
DAV:  12    -0.158689957804E+04   -0.58789E-03   -0.75017E-04 21056   0.347E-02    0.117E-01
DAV:  13    -0.158689951940E+04    0.58640E-04   -0.19153E-04 21632   0.198E-02    0.609E-02
DAV:  14    -0.158689950182E+04    0.17581E-04   -0.84831E-05 16936   0.108E-02    0.307E-02
DAV:  15    -0.158689949676E+04    0.50574E-05   -0.27335E-05 13352   0.670E-03 
  32 F= -.15868995E+04 E0= -.15868767E+04  d E =-.129950E+01
 trial-energy change:   -1.299498  1 .order   -1.304296   -1.617734   -0.990858
 step:   0.2645(harm=  0.2424)  dis= 0.10339  next Energy= -1587.770164 (dE=-0.217E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158703224473E+04   -0.13274E+00   -0.52667E+02 18816   0.332E+01    0.678E+00
DAV:   2    -0.158897836616E+04   -0.19461E+01   -0.35104E+01 22008   0.563E+00    0.588E+00
DAV:   3    -0.158828539608E+04    0.69297E+00   -0.49199E+00 22528   0.210E+00    0.620E+00
DAV:   4    -0.158802296198E+04    0.26243E+00   -0.48455E+00 22384   0.906E-01    0.420E+00
DAV:   5    -0.158784085493E+04    0.18211E+00   -0.19714E+00 27248   0.105E+00    0.332E+00
DAV:   6    -0.158788564140E+04   -0.44786E-01   -0.26537E+00 22480   0.843E-01    0.418E+00
DAV:   7    -0.158775972003E+04    0.12592E+00   -0.22169E+00 24024   0.676E-01    0.191E+00
DAV:   8    -0.158782146123E+04   -0.61741E-01   -0.17186E+00 22536   0.579E-01    0.357E+00
DAV:   9    -0.158773731285E+04    0.84148E-01   -0.11354E+00 22792   0.440E-01    0.901E-01
DAV:  10    -0.158773843505E+04   -0.11222E-02   -0.58494E-02 21968   0.183E-01    0.313E-01
DAV:  11    -0.158773790398E+04    0.53107E-03   -0.83579E-03 21496   0.872E-02    0.170E-01
DAV:  12    -0.158773794797E+04   -0.43991E-04   -0.15222E-03 21560   0.418E-02    0.172E-01
DAV:  13    -0.158773780786E+04    0.14011E-03   -0.13013E-03 22096   0.336E-02    0.812E-02
DAV:  14    -0.158773776682E+04    0.41040E-04   -0.56190E-04 22200   0.234E-02    0.383E-02
DAV:  15    -0.158773776216E+04    0.46621E-05   -0.14910E-04 21208   0.136E-02    0.313E-02
DAV:  16    -0.158773775909E+04    0.30686E-05   -0.44610E-05 13008   0.683E-03 
  33 F= -.15877378E+04 E0= -.15877130E+04  d E =-.213776E+01
 curvature:  -0.80 expect dE=-0.102E+02 dE for cont linesearch -0.218E-02
 trial: gam= 0.61003 g(F)=  0.126E+02 g(S)=  0.101E+00 ort =-0.563E+00 (trialstep = 0.128E+00)
 search vector abs. value=  0.553E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158891534802E+04   -0.11776E+01   -0.14315E+02 18816   0.173E+01    0.313E+00
DAV:   2    -0.158948923831E+04   -0.57389E+00   -0.77609E+00 21736   0.270E+00    0.407E+00
DAV:   3    -0.158930613549E+04    0.18310E+00   -0.24994E+00 22128   0.957E-01    0.419E+00
DAV:   4    -0.158916071449E+04    0.14542E+00   -0.10433E+00 22648   0.596E-01    0.191E+00
DAV:   5    -0.158916681098E+04   -0.60965E-02   -0.72191E-01 22240   0.426E-01    0.210E+00
DAV:   6    -0.158915806208E+04    0.87489E-02   -0.53385E-01 22256   0.321E-01    0.203E+00
DAV:   7    -0.158915464735E+04    0.34147E-02   -0.42479E-01 22576   0.349E-01    0.176E+00
DAV:   8    -0.158913426385E+04    0.20383E-01   -0.82277E-02 22352   0.231E-01    0.779E-01
DAV:   9    -0.158913170726E+04    0.25566E-02   -0.45897E-02 21904   0.141E-01    0.320E-01
DAV:  10    -0.158913176063E+04   -0.53378E-04   -0.87508E-03 21856   0.762E-02    0.148E-01
DAV:  11    -0.158913161723E+04    0.14341E-03   -0.20952E-03 21648   0.347E-02    0.992E-02
DAV:  12    -0.158913155671E+04    0.60519E-04   -0.24781E-04 20936   0.231E-02    0.362E-02
DAV:  13    -0.158913155625E+04    0.45970E-06   -0.71543E-05 21416   0.175E-02 
  34 F= -.15891316E+04 E0= -.15891062E+04  d E =-.139380E+01
 trial-energy change:   -1.393797  1 .order   -1.390397   -1.580575   -1.200220
 step:   0.4661(harm=  0.5321)  dis= 0.11636  next Energy= -1590.778482 (dE=-0.304E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.158907489765E+04    0.56659E-01   -0.99722E+02 18816   0.456E+01    0.885E+00
DAV:   2    -0.159218039195E+04   -0.31055E+01   -0.47167E+01 21464   0.738E+00    0.763E+00
DAV:   3    -0.159169895119E+04    0.48144E+00   -0.15403E+01 22440   0.246E+00    0.651E+00
DAV:   4    -0.159102366173E+04    0.67529E+00   -0.47418E+00 22680   0.152E+00    0.634E+00
DAV:   5    -0.159083990638E+04    0.18376E+00   -0.44133E+00 22096   0.898E-01    0.296E+00
DAV:   6    -0.159073817127E+04    0.10174E+00   -0.23314E-01 21312   0.761E-01    0.171E+00
DAV:   7    -0.159074210653E+04   -0.39353E-02   -0.49911E-01 22456   0.675E-01    0.222E+00
DAV:   8    -0.159078410579E+04   -0.41999E-01   -0.11500E+00 22696   0.460E-01    0.323E+00
DAV:   9    -0.159072474736E+04    0.59358E-01   -0.23324E-01 22136   0.263E-01    0.163E+00
DAV:  10    -0.159070968879E+04    0.15059E-01   -0.22079E-02 22024   0.184E-01    0.526E-01
DAV:  11    -0.159071079694E+04   -0.11081E-02   -0.35427E-02 22000   0.130E-01    0.411E-01
DAV:  12    -0.159071020908E+04    0.58786E-03   -0.11932E-02 22040   0.660E-02    0.127E-01
DAV:  13    -0.159071073294E+04   -0.52386E-03   -0.82013E-03 21896   0.491E-02    0.320E-01
DAV:  14    -0.159071014565E+04    0.58729E-03   -0.26171E-03 21928   0.331E-02    0.133E-01
DAV:  15    -0.159071005125E+04    0.94403E-04   -0.47037E-04 21696   0.224E-02    0.317E-02
DAV:  16    -0.159071006538E+04   -0.14127E-04   -0.44540E-05 16864   0.101E-02    0.222E-02
DAV:  17    -0.159071006358E+04    0.17960E-05   -0.31779E-05 12584   0.505E-03 
  35 F= -.15907101E+04 E0= -.15906791E+04  d E =-.297230E+01
 curvature:  -1.16 expect dE=-0.196E+02 dE for cont linesearch -0.836E-02
 trial: gam= 1.07463 g(F)=  0.168E+02 g(S)=  0.822E-01 ort =-0.631E+00 (trialstep = 0.136E+00)
 search vector abs. value=  0.794E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159222081630E+04   -0.15108E+01   -0.22667E+02 18816   0.215E+01    0.397E+00
DAV:   2    -0.159309917402E+04   -0.87836E+00   -0.13192E+01 21816   0.344E+00    0.452E+00
DAV:   3    -0.159266559163E+04    0.43358E+00   -0.22682E+00 22608   0.137E+00    0.461E+00
DAV:   4    -0.159257430241E+04    0.91289E-01   -0.21639E+00 21984   0.589E-01    0.194E+00
DAV:   5    -0.159254632795E+04    0.27974E-01   -0.13034E-01 21328   0.444E-01    0.179E+00
DAV:   6    -0.159256840034E+04   -0.22072E-01   -0.93837E-01 23392   0.342E-01    0.264E+00
DAV:   7    -0.159252285178E+04    0.45549E-01   -0.30390E-01 22120   0.342E-01    0.646E-01
DAV:   8    -0.159252754168E+04   -0.46899E-02   -0.52735E-02 22288   0.208E-01    0.798E-01
DAV:   9    -0.159252232580E+04    0.52159E-02   -0.55475E-02 22688   0.132E-01    0.230E-01
DAV:  10    -0.159252362765E+04   -0.13019E-02   -0.17387E-02 22632   0.773E-02    0.402E-01
DAV:  11    -0.159252223873E+04    0.13889E-02   -0.58521E-03 22784   0.493E-02    0.750E-02
DAV:  12    -0.159252237174E+04   -0.13302E-03   -0.23012E-04 20712   0.228E-02    0.714E-02
DAV:  13    -0.159252234329E+04    0.28448E-04   -0.22278E-04 20616   0.135E-02    0.162E-02
DAV:  14    -0.159252235212E+04   -0.88298E-05   -0.49005E-05 12608   0.659E-03 
  36 F= -.15925224E+04 E0= -.15924900E+04  d E =-.181229E+01
 trial-energy change:   -1.812289  1 .order   -1.786837   -2.208791   -1.364884
 step:   0.2947(harm=  0.3567)  dis= 0.11555  next Energy= -1593.355646 (dE=-0.265E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159299994971E+04   -0.47761E+00   -0.31062E+02 18816   0.252E+01    0.530E+00
DAV:   2    -0.159436049187E+04   -0.13605E+01   -0.24306E+01 22024   0.445E+00    0.608E+00
DAV:   3    -0.159379283621E+04    0.56766E+00   -0.45136E+00 22640   0.198E+00    0.776E+00
DAV:   4    -0.159337931103E+04    0.41353E+00   -0.42458E+00 21904   0.827E-01    0.245E+00
DAV:   5    -0.159342392281E+04   -0.44612E-01   -0.14775E+00 22072   0.709E-01    0.334E+00
DAV:   6    -0.159331714279E+04    0.10678E+00   -0.11068E+00 22088   0.563E-01    0.168E+00
DAV:   7    -0.159330177466E+04    0.15368E-01   -0.30237E-01 22096   0.422E-01    0.886E-01
DAV:   8    -0.159330077954E+04    0.99512E-03   -0.11759E-01 22128   0.256E-01    0.758E-01
DAV:   9    -0.159329948188E+04    0.12977E-02   -0.58218E-02 22896   0.193E-01    0.656E-01
DAV:  10    -0.159329618984E+04    0.32920E-02   -0.13789E-02 23176   0.952E-02    0.108E-01
DAV:  11    -0.159329642389E+04   -0.23405E-03   -0.18136E-03 21744   0.413E-02    0.119E-01
DAV:  12    -0.159329630786E+04    0.11604E-03   -0.63036E-04 22136   0.241E-02    0.421E-02
DAV:  13    -0.159329631342E+04   -0.55681E-05   -0.94678E-05 20608   0.159E-02 
  37 F= -.15932963E+04 E0= -.15932656E+04  d E =-.258625E+01
 curvature:  -0.80 expect dE=-0.958E+01 dE for cont linesearch -0.152E-01
 trial: gam= 0.41486 g(F)=  0.118E+02 g(S)=  0.124E+00 ort =-0.123E+01 (trialstep = 0.168E+00)
 search vector abs. value=  0.246E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159462262588E+04   -0.13263E+01   -0.11318E+02 18816   0.154E+01    0.373E+00
DAV:   2    -0.159574954480E+04   -0.11269E+01   -0.18326E+01 22184   0.326E+00    0.692E+00
DAV:   3    -0.159503647759E+04    0.71307E+00   -0.10177E+00 22648   0.166E+00    0.535E+00
DAV:   4    -0.159471963408E+04    0.31684E+00   -0.15919E+00 22200   0.692E-01    0.160E+00
DAV:   5    -0.159470493435E+04    0.14700E-01   -0.23140E-01 22168   0.458E-01    0.122E+00
DAV:   6    -0.159470146832E+04    0.34660E-02   -0.26223E-01 22104   0.379E-01    0.110E+00
DAV:   7    -0.159470088792E+04    0.58040E-03   -0.19869E-01 22312   0.241E-01    0.111E+00
DAV:   8    -0.159469007865E+04    0.10809E-01   -0.44363E-02 22304   0.195E-01    0.309E-01
DAV:   9    -0.159469027907E+04   -0.20041E-03   -0.62001E-03 21800   0.947E-02    0.225E-01
DAV:  10    -0.159468997549E+04    0.30358E-03   -0.43181E-03 21976   0.555E-02    0.143E-01
DAV:  11    -0.159468980627E+04    0.16922E-03   -0.91933E-04 21640   0.332E-02    0.421E-02
DAV:  12    -0.159468981094E+04   -0.46724E-05   -0.17016E-04 21592   0.208E-02    0.465E-02
DAV:  13    -0.159468979362E+04    0.17321E-04   -0.98871E-05 15304   0.129E-02    0.173E-02
DAV:  14    -0.159468979348E+04    0.13776E-06   -0.20713E-05 11544   0.637E-03 
  38 F= -.15946898E+04 E0= -.15946595E+04  d E =-.139348E+01
 trial-energy change:   -1.393480  1 .order   -1.397624   -1.915107   -0.880141
 step:   0.3176(harm=  0.3108)  dis= 0.05528  next Energy= -1595.078910 (dE=-0.178E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159502385830E+04   -0.33406E+00   -0.89904E+01 18816   0.137E+01    0.333E+00
DAV:   2    -0.159602010064E+04   -0.99624E+00   -0.15703E+01 22136   0.290E+00    0.692E+00
DAV:   3    -0.159536463732E+04    0.65546E+00   -0.43045E+00 22648   0.152E+00    0.521E+00
DAV:   4    -0.159510660071E+04    0.25804E+00   -0.17495E+00 22136   0.638E-01    0.160E+00
DAV:   5    -0.159509255191E+04    0.14049E-01   -0.28005E-01 22184   0.432E-01    0.126E+00
DAV:   6    -0.159512016511E+04   -0.27613E-01   -0.32526E-01 22328   0.305E-01    0.229E+00
DAV:   7    -0.159508025773E+04    0.39907E-01   -0.29945E-01 22704   0.294E-01    0.687E-01
DAV:   8    -0.159508108866E+04   -0.83093E-03   -0.43904E-02 22216   0.178E-01    0.514E-01
DAV:   9    -0.159507799069E+04    0.30980E-02   -0.12348E-02 22584   0.107E-01    0.185E-01
DAV:  10    -0.159507802093E+04   -0.30240E-04   -0.28665E-03 21832   0.657E-02    0.127E-01
DAV:  11    -0.159507796709E+04    0.53845E-04   -0.10266E-03 22024   0.370E-02    0.698E-02
DAV:  12    -0.159507793670E+04    0.30391E-04   -0.59539E-04 21744   0.246E-02    0.529E-02
DAV:  13    -0.159507790755E+04    0.29149E-04   -0.11521E-04 17696   0.139E-02    0.192E-02
DAV:  14    -0.159507790639E+04    0.11626E-05   -0.39099E-05 13504   0.889E-03 
  39 F= -.15950779E+04 E0= -.15950490E+04  d E =-.178159E+01
 curvature:  -0.33 expect dE=-0.281E+01 dE for cont linesearch -0.151E-04
 trial: gam= 0.51400 g(F)=  0.833E+01 g(S)=  0.739E-01 ort =-0.333E-01 (trialstep = 0.198E+00)
 search vector abs. value=  0.149E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159617698763E+04   -0.10991E+01   -0.97948E+01 18816   0.142E+01    0.303E+00
DAV:   2    -0.159686731513E+04   -0.69033E+00   -0.83741E+00 21920   0.236E+00    0.699E+00
DAV:   3    -0.159631551787E+04    0.55180E+00   -0.49542E+00 22496   0.108E+00    0.208E+00
DAV:   4    -0.159634614041E+04   -0.30623E-01   -0.65262E-01 21552   0.528E-01    0.315E+00
DAV:   5    -0.159628403986E+04    0.62101E-01   -0.70511E-01 22000   0.356E-01    0.119E+00
DAV:   6    -0.159630339247E+04   -0.19353E-01   -0.29866E-01 22472   0.307E-01    0.145E+00
DAV:   7    -0.159627604656E+04    0.27346E-01   -0.13945E-01 22272   0.257E-01    0.524E-01
DAV:   8    -0.159627407179E+04    0.19748E-02   -0.29207E-02 22296   0.140E-01    0.335E-01
DAV:   9    -0.159627353910E+04    0.53269E-03   -0.12738E-02 21840   0.805E-02    0.158E-01
DAV:  10    -0.159627336414E+04    0.17496E-03   -0.21572E-03 21872   0.446E-02    0.578E-02
DAV:  11    -0.159627333225E+04    0.31889E-04   -0.26441E-04 21392   0.216E-02    0.285E-02
DAV:  12    -0.159627332620E+04    0.60491E-05   -0.71434E-05 19232   0.137E-02 
  40 F= -.15962733E+04 E0= -.15962450E+04  d E =-.119542E+01
 trial-energy change:   -1.195420  1 .order   -1.201088   -1.659083   -0.743093
 step:   0.3704(harm=  0.3585)  dis= 0.07719  next Energy= -1596.593498 (dE=-0.152E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159651311614E+04   -0.23978E+00   -0.74401E+01 18816   0.124E+01    0.265E+00
DAV:   2    -0.159707179404E+04   -0.55868E+00   -0.69159E+00 21872   0.206E+00    0.690E+00
DAV:   3    -0.159661445394E+04    0.45734E+00   -0.46760E+00 22480   0.950E-01    0.180E+00
DAV:   4    -0.159662250844E+04   -0.80545E-02   -0.50155E-01 21920   0.426E-01    0.168E+00
DAV:   5    -0.159659683571E+04    0.25673E-01   -0.30193E-01 22448   0.289E-01    0.107E+00
DAV:   6    -0.159660598680E+04   -0.91511E-02   -0.26157E-01 22344   0.274E-01    0.136E+00
DAV:   7    -0.159659193808E+04    0.14049E-01   -0.11642E-01 22504   0.202E-01    0.719E-01
DAV:   8    -0.159658851131E+04    0.34268E-02   -0.21448E-02 22688   0.117E-01    0.345E-01
DAV:   9    -0.159658780804E+04    0.70326E-03   -0.11623E-02 22160   0.735E-02    0.117E-01
DAV:  10    -0.159658773042E+04    0.77629E-04   -0.12065E-03 21776   0.419E-02    0.491E-02
DAV:  11    -0.159658771260E+04    0.17812E-04   -0.14998E-04 21392   0.205E-02    0.249E-02
DAV:  12    -0.159658770661E+04    0.59916E-05   -0.35635E-05 15576   0.114E-02 
  41 F= -.15965877E+04 E0= -.15965607E+04  d E =-.150980E+01
 curvature:  -0.32 expect dE=-0.159E+01 dE for cont linesearch -0.171E-03
 trial: gam= 0.59225 g(F)=  0.497E+01 g(S)=  0.557E-01 ort =-0.898E-01 (trialstep = 0.232E+00)
 search vector abs. value=  0.101E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159740295789E+04   -0.81525E+00   -0.96673E+01 18816   0.144E+01    0.271E+00
DAV:   2    -0.159792555598E+04   -0.52260E+00   -0.67176E+00 21768   0.227E+00    0.511E+00
DAV:   3    -0.159759955956E+04    0.32600E+00   -0.34065E+00 22400   0.985E-01    0.248E+00
DAV:   4    -0.159759745078E+04    0.21088E-02   -0.14478E+00 22296   0.484E-01    0.184E+00
DAV:   5    -0.159754786385E+04    0.49587E-01   -0.19286E-01 22296   0.346E-01    0.847E-01
DAV:   6    -0.159756946345E+04   -0.21600E-01   -0.15814E-01 22920   0.258E-01    0.198E+00
DAV:   7    -0.159754959251E+04    0.19871E-01   -0.13696E-01 23208   0.269E-01    0.891E-01
DAV:   8    -0.159754240873E+04    0.71838E-02   -0.19382E-02 22376   0.142E-01    0.405E-01
DAV:   9    -0.159754124324E+04    0.11655E-02   -0.83094E-03 22272   0.100E-01    0.139E-01
DAV:  10    -0.159754126495E+04   -0.21711E-04   -0.22488E-03 21704   0.475E-02    0.963E-02
DAV:  11    -0.159754118728E+04    0.77670E-04   -0.34349E-04 21392   0.213E-02    0.483E-02
DAV:  12    -0.159754117709E+04    0.10191E-04   -0.16933E-04 20432   0.166E-02    0.322E-02
DAV:  13    -0.159754117117E+04    0.59203E-05   -0.98260E-05 14344   0.102E-02 
  42 F= -.15975412E+04 E0= -.15975158E+04  d E =-.953465E+00
 trial-energy change:   -0.953465  1 .order   -0.952002   -1.154921   -0.749083
 step:   0.6614(harm=  0.6614)  dis= 0.07192  next Energy= -1598.231025 (dE=-0.164E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159772891640E+04   -0.18774E+00   -0.32965E+02 18816   0.265E+01    0.508E+00
DAV:   2    -0.159919914591E+04   -0.14702E+01   -0.20324E+01 21768   0.423E+00    0.626E+00
DAV:   3    -0.159844121552E+04    0.75793E+00   -0.48030E+00 22880   0.175E+00    0.552E+00
DAV:   4    -0.159831800461E+04    0.12321E+00   -0.45491E+00 22128   0.763E-01    0.265E+00
DAV:   5    -0.159830368773E+04    0.14317E-01   -0.14326E+00 22536   0.634E-01    0.329E+00
DAV:   6    -0.159823243981E+04    0.71248E-01   -0.15548E+00 22944   0.489E-01    0.208E+00
DAV:   7    -0.159824600451E+04   -0.13565E-01   -0.14698E-01 22104   0.538E-01    0.220E+00
DAV:   8    -0.159820999319E+04    0.36011E-01   -0.39254E-01 22848   0.417E-01    0.149E+00
DAV:   9    -0.159819963971E+04    0.10353E-01   -0.12337E-01 21872   0.186E-01    0.306E-01
DAV:  10    -0.159819975512E+04   -0.11540E-03   -0.42384E-03 21312   0.755E-02    0.180E-01
DAV:  11    -0.159819966492E+04    0.90194E-04   -0.94753E-04 21816   0.333E-02    0.998E-02
DAV:  12    -0.159819963161E+04    0.33311E-04   -0.46229E-04 22072   0.251E-02    0.691E-02
DAV:  13    -0.159819960849E+04    0.23125E-04   -0.17178E-04 21848   0.192E-02    0.387E-02
DAV:  14    -0.159819961389E+04   -0.54082E-05   -0.91577E-05 14776   0.117E-02 
  43 F= -.15981996E+04 E0= -.15981770E+04  d E =-.161191E+01
 curvature:  -0.67 expect dE=-0.398E+01 dE for cont linesearch -0.268E-02
 trial: gam= 1.15324 g(F)=  0.588E+01 g(S)=  0.278E-01 ort =-0.201E+00 (trialstep = 0.170E+00)
 search vector abs. value=  0.189E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159881865489E+04   -0.61905E+00   -0.10160E+02 18816   0.147E+01    0.256E+00
DAV:   2    -0.159940633836E+04   -0.58768E+00   -0.74580E+00 21712   0.223E+00    0.606E+00
DAV:   3    -0.159902869633E+04    0.37764E+00   -0.41145E+00 22496   0.890E-01    0.260E+00
DAV:   4    -0.159901904785E+04    0.96485E-02   -0.13196E+00 22264   0.476E-01    0.202E+00
DAV:   5    -0.159897240066E+04    0.46647E-01   -0.12710E-01 22200   0.341E-01    0.913E-01
DAV:   6    -0.159898429300E+04   -0.11892E-01   -0.31788E-01 22656   0.243E-01    0.139E+00
DAV:   7    -0.159896635274E+04    0.17940E-01   -0.75123E-02 21992   0.232E-01    0.433E-01
DAV:   8    -0.159896544702E+04    0.90572E-03   -0.92768E-03 21904   0.114E-01    0.174E-01
DAV:   9    -0.159896539508E+04    0.51944E-04   -0.14528E-03 21608   0.529E-02    0.830E-02
DAV:  10    -0.159896538555E+04    0.95317E-05   -0.30424E-04 21856   0.226E-02    0.466E-02
DAV:  11    -0.159896537157E+04    0.13976E-04   -0.12002E-04 20616   0.182E-02    0.353E-02
DAV:  12    -0.159896536080E+04    0.10770E-04   -0.68171E-05 15136   0.121E-02    0.160E-02
DAV:  13    -0.159896535968E+04    0.11214E-05   -0.27959E-05 11840   0.629E-03 
  44 F= -.15989654E+04 E0= -.15989436E+04  d E =-.765746E+00
 trial-energy change:   -0.765746  1 .order   -0.766667   -0.966641   -0.566693
 step:   0.4119(harm=  0.4119)  dis= 0.05683  next Energy= -1599.367759 (dE=-0.117E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159908061583E+04   -0.11526E+00   -0.20366E+02 18816   0.208E+01    0.360E+00
DAV:   2    -0.160009324215E+04   -0.10126E+01   -0.13131E+01 21688   0.314E+00    0.683E+00
DAV:   3    -0.159952708153E+04    0.56616E+00   -0.58497E+00 22568   0.120E+00    0.360E+00
DAV:   4    -0.159947100293E+04    0.56079E-01   -0.21808E+00 22216   0.654E-01    0.255E+00
DAV:   5    -0.159939848382E+04    0.72519E-01   -0.22928E-01 22160   0.462E-01    0.135E+00
DAV:   6    -0.159941131243E+04   -0.12829E-01   -0.56818E-01 23144   0.324E-01    0.165E+00
DAV:   7    -0.159938864972E+04    0.22663E-01   -0.83537E-02 21816   0.314E-01    0.861E-01
DAV:   8    -0.159938369276E+04    0.49570E-02   -0.21091E-02 21944   0.178E-01    0.484E-01
DAV:   9    -0.159938235569E+04    0.13371E-02   -0.11773E-02 22040   0.112E-01    0.263E-01
DAV:  10    -0.159938225289E+04    0.10280E-03   -0.52946E-03 21680   0.543E-02    0.120E-01
DAV:  11    -0.159938218476E+04    0.68131E-04   -0.79115E-04 21816   0.288E-02    0.705E-02
DAV:  12    -0.159938216122E+04    0.23535E-04   -0.15900E-04 21552   0.195E-02    0.451E-02
DAV:  13    -0.159938214385E+04    0.17374E-04   -0.99352E-05 14760   0.124E-02    0.133E-02
DAV:  14    -0.159938214807E+04   -0.42216E-05   -0.31435E-05 12632   0.703E-03 
  45 F= -.15993821E+04 E0= -.15993614E+04  d E =-.118253E+01
 curvature:  -0.69 expect dE=-0.293E+01 dE for cont linesearch -0.906E-03
 trial: gam= 0.58600 g(F)=  0.424E+01 g(S)=  0.229E-01 ort = 0.158E+00 (trialstep = 0.219E+00)
 search vector abs. value=  0.109E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.159996905445E+04   -0.58691E+00   -0.94808E+01 18816   0.141E+01    0.257E+00
DAV:   2    -0.160047338522E+04   -0.50433E+00   -0.61299E+00 21728   0.211E+00    0.639E+00
DAV:   3    -0.160015016973E+04    0.32322E+00   -0.43958E+00 22560   0.810E-01    0.200E+00
DAV:   4    -0.160016078938E+04   -0.10620E-01   -0.79758E-01 22296   0.454E-01    0.164E+00
DAV:   5    -0.160012586275E+04    0.34927E-01   -0.21290E-01 22544   0.316E-01    0.129E+00
DAV:   6    -0.160011730450E+04    0.85583E-02   -0.16440E-01 22736   0.230E-01    0.975E-01
DAV:   7    -0.160011203963E+04    0.52649E-02   -0.86290E-02 21624   0.238E-01    0.540E-01
DAV:   8    -0.160011040286E+04    0.16368E-02   -0.27193E-02 22168   0.126E-01    0.282E-01
DAV:   9    -0.160010994221E+04    0.46065E-03   -0.26070E-03 21112   0.586E-02    0.749E-02
DAV:  10    -0.160010994906E+04   -0.68497E-05   -0.39497E-04 21392   0.271E-02    0.495E-02
DAV:  11    -0.160010992915E+04    0.19906E-04   -0.79306E-05 18368   0.146E-02    0.298E-02
DAV:  12    -0.160010993387E+04   -0.47205E-05   -0.16183E-04 17360   0.121E-02    0.402E-02
DAV:  13    -0.160010992201E+04    0.11868E-04   -0.88429E-05 13336   0.667E-03    0.972E-03
DAV:  14    -0.160010992134E+04    0.66815E-06   -0.35857E-06 10976   0.345E-03 
  46 F= -.16001099E+04 E0= -.16000895E+04  d E =-.727773E+00
 trial-energy change:   -0.727773  1 .order   -0.729493   -0.953141   -0.505845
 step:   0.4792(harm=  0.4660)  dis= 0.05493  next Energy= -1600.408271 (dE=-0.103E+01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160020227002E+04   -0.92348E-01   -0.13442E+02 18816   0.168E+01    0.303E+00
DAV:   2    -0.160083601446E+04   -0.63374E+00   -0.78060E+00 21624   0.249E+00    0.675E+00
DAV:   3    -0.160046925483E+04    0.36676E+00   -0.54972E+00 22560   0.930E-01    0.218E+00
DAV:   4    -0.160046065469E+04    0.86001E-02   -0.78593E-01 22088   0.506E-01    0.170E+00
DAV:   5    -0.160042876060E+04    0.31894E-01   -0.31432E-01 22680   0.352E-01    0.142E+00
DAV:   6    -0.160042113802E+04    0.76226E-02   -0.25351E-01 22992   0.275E-01    0.131E+00
DAV:   7    -0.160041072520E+04    0.10413E-01   -0.19253E-01 21736   0.280E-01    0.647E-01
DAV:   8    -0.160040833646E+04    0.23887E-02   -0.10943E-02 21680   0.133E-01    0.182E-01
DAV:   9    -0.160040826417E+04    0.72295E-04   -0.22521E-03 21464   0.618E-02    0.886E-02
DAV:  10    -0.160040824660E+04    0.17573E-04   -0.35977E-04 21760   0.242E-02    0.565E-02
DAV:  11    -0.160040825106E+04   -0.44604E-05   -0.34851E-04 20672   0.191E-02    0.675E-02
DAV:  12    -0.160040821553E+04    0.35527E-04   -0.17525E-04 15528   0.117E-02    0.141E-02
DAV:  13    -0.160040821498E+04    0.54827E-06   -0.10872E-05 11768   0.562E-03 
  47 F= -.16004082E+04 E0= -.16003885E+04  d E =-.102607E+01
 curvature:  -0.58 expect dE=-0.195E+01 dE for cont linesearch -0.154E-05
 trial: gam= 0.80201 g(F)=  0.333E+01 g(S)=  0.104E-01 ort =-0.538E-02 (trialstep = 0.271E+00)
 search vector abs. value=  0.104E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160087444250E+04   -0.46623E+00   -0.14109E+02 18816   0.173E+01    0.303E+00
DAV:   2    -0.160174231903E+04   -0.86788E+00   -0.11036E+01 21824   0.269E+00    0.735E+00
DAV:   3    -0.160115671411E+04    0.58560E+00   -0.60120E+00 22288   0.110E+00    0.255E+00
DAV:   4    -0.160114547398E+04    0.11240E-01   -0.14765E+00 22416   0.552E-01    0.176E+00
DAV:   5    -0.160113303081E+04    0.12443E-01   -0.52407E-01 22160   0.404E-01    0.181E+00
DAV:   6    -0.160109250698E+04    0.40524E-01   -0.14714E-01 22312   0.296E-01    0.759E-01
DAV:   7    -0.160109765973E+04   -0.51527E-02   -0.13766E-01 22104   0.321E-01    0.126E+00
DAV:   8    -0.160108918436E+04    0.84754E-02   -0.15042E-01 22496   0.230E-01    0.505E-01
DAV:   9    -0.160108742423E+04    0.17601E-02   -0.79769E-03 21344   0.949E-02    0.144E-01
DAV:  10    -0.160108725843E+04    0.16580E-03   -0.10842E-03 21976   0.433E-02    0.848E-02
DAV:  11    -0.160108711849E+04    0.13994E-03   -0.26840E-04 23336   0.324E-02    0.382E-02
DAV:  12    -0.160108705886E+04    0.59635E-04   -0.38826E-04 22960   0.353E-02    0.588E-02
DAV:  13    -0.160108699857E+04    0.60281E-04   -0.22100E-04 22448   0.277E-02    0.157E-02
DAV:  14    -0.160108699097E+04    0.75997E-05   -0.47521E-05 18008   0.133E-02 
  48 F= -.16010870E+04 E0= -.16010646E+04  d E =-.678776E+00
 trial-energy change:   -0.678776  1 .order   -0.675585   -0.904188   -0.446983
 step:   0.5160(harm=  0.5356)  dis= 0.03975  next Energy= -1601.291709 (dE=-0.883E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160112461488E+04   -0.37616E-01   -0.11573E+02 18816   0.157E+01    0.271E+00
DAV:   2    -0.160181582786E+04   -0.69121E+00   -0.87288E+00 21768   0.241E+00    0.743E+00
DAV:   3    -0.160134373620E+04    0.47209E+00   -0.60413E+00 22232   0.976E-01    0.203E+00
DAV:   4    -0.160134199146E+04    0.17447E-02   -0.74293E-01 22184   0.500E-01    0.165E+00
DAV:   5    -0.160133531345E+04    0.66780E-02   -0.44722E-01 22256   0.360E-01    0.162E+00
DAV:   6    -0.160130083612E+04    0.34477E-01   -0.11470E-01 22240   0.268E-01    0.593E-01
DAV:   7    -0.160130395187E+04   -0.31158E-02   -0.64039E-02 21944   0.279E-01    0.884E-01
DAV:   8    -0.160130013754E+04    0.38143E-02   -0.71199E-02 22584   0.197E-01    0.441E-01
DAV:   9    -0.160129842277E+04    0.17148E-02   -0.62557E-03 21288   0.778E-02    0.133E-01
DAV:  10    -0.160129835438E+04    0.68385E-04   -0.55270E-04 21800   0.340E-02    0.898E-02
DAV:  11    -0.160129827526E+04    0.79120E-04   -0.27495E-04 22224   0.204E-02    0.305E-02
DAV:  12    -0.160129827348E+04    0.17792E-05   -0.12291E-04 18144   0.144E-02    0.264E-02
DAV:  13    -0.160129826772E+04    0.57636E-05   -0.31530E-05 12656   0.849E-03 
  49 F= -.16012983E+04 E0= -.16012778E+04  d E =-.890053E+00
 curvature:  -0.83 expect dE=-0.263E+01 dE for cont linesearch -0.327E-03
 trial: gam= 0.87543 g(F)=  0.314E+01 g(S)=  0.306E-01 ort = 0.640E-01 (trialstep = 0.295E+00)
 search vector abs. value=  0.112E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160163914643E+04   -0.34087E+00   -0.18435E+02 18816   0.198E+01    0.313E+00
DAV:   2    -0.160244336587E+04   -0.80422E+00   -0.99651E+00 21632   0.293E+00    0.762E+00
DAV:   3    -0.160200165132E+04    0.44171E+00   -0.71403E+00 22216   0.102E+00    0.212E+00
DAV:   4    -0.160198198156E+04    0.19670E-01   -0.21233E-01 21840   0.519E-01    0.199E+00
DAV:   5    -0.160196531955E+04    0.16662E-01   -0.26369E-01 22216   0.361E-01    0.156E+00
DAV:   6    -0.160194896434E+04    0.16355E-01   -0.14840E-01 21952   0.328E-01    0.121E+00
DAV:   7    -0.160194364461E+04    0.53197E-02   -0.18607E-01 22208   0.316E-01    0.797E-01
DAV:   8    -0.160193887495E+04    0.47697E-02   -0.38441E-02 21424   0.154E-01    0.289E-01
DAV:   9    -0.160193770600E+04    0.11689E-02   -0.39982E-03 21744   0.829E-02    0.168E-01
DAV:  10    -0.160193726762E+04    0.43838E-03   -0.15316E-03 21848   0.469E-02    0.778E-02
DAV:  11    -0.160193720087E+04    0.66756E-04   -0.88070E-04 22152   0.328E-02    0.539E-02
DAV:  12    -0.160193717067E+04    0.30196E-04   -0.14958E-04 21624   0.202E-02    0.274E-02
DAV:  13    -0.160193716667E+04    0.39999E-05   -0.35171E-05 14344   0.817E-03 
  50 F= -.16019372E+04 E0= -.16019206E+04  d E =-.638899E+00
 trial-energy change:   -0.638899  1 .order   -0.637733   -0.953528   -0.321938
 step:   0.4459(harm=  0.4459)  dis= 0.04057  next Energy= -1602.018051 (dE=-0.720E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160194234383E+04   -0.51732E-02   -0.47922E+01 18816   0.101E+01    0.161E+00
DAV:   2    -0.160218480667E+04   -0.24246E+00   -0.27833E+00 21640   0.150E+00    0.494E+00
DAV:   3    -0.160202968086E+04    0.15513E+00   -0.22423E+00 22168   0.552E-01    0.115E+00
DAV:   4    -0.160202576810E+04    0.39128E-02   -0.23351E-02 21000   0.259E-01    0.859E-01
DAV:   5    -0.160202638496E+04   -0.61687E-03   -0.90899E-02 22504   0.183E-01    0.878E-01
DAV:   6    -0.160201935158E+04    0.70334E-02   -0.27522E-02 21888   0.194E-01    0.377E-01
DAV:   7    -0.160201875837E+04    0.59321E-03   -0.17220E-02 22048   0.115E-01    0.235E-01
DAV:   8    -0.160201830585E+04    0.45253E-03   -0.28324E-03 21224   0.530E-02    0.844E-02
DAV:   9    -0.160201826794E+04    0.37905E-04   -0.47678E-04 21824   0.324E-02    0.372E-02
DAV:  10    -0.160201826043E+04    0.75168E-05   -0.54535E-05 19800   0.153E-02 
  51 F= -.16020183E+04 E0= -.16020038E+04  d E =-.719993E+00
 curvature:  -0.78 expect dE=-0.286E+01 dE for cont linesearch -0.200E-04
 trial: gam= 1.15881 g(F)=  0.366E+01 g(S)=  0.220E-01 ort =-0.170E-01 (trialstep = 0.195E+00)
 search vector abs. value=  0.187E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160232847778E+04   -0.31021E+00   -0.13467E+02 18816   0.169E+01    0.250E+00
DAV:   2    -0.160269384226E+04   -0.36536E+00   -0.37152E+00 21632   0.240E+00    0.423E+00
DAV:   3    -0.160261853118E+04    0.75311E-01   -0.11969E+00 22408   0.755E-01    0.212E+00
DAV:   4    -0.160256688091E+04    0.51650E-01   -0.58353E-02 21392   0.389E-01    0.105E+00
DAV:   5    -0.160259117943E+04   -0.24299E-01   -0.44126E-01 22072   0.340E-01    0.171E+00
DAV:   6    -0.160255745739E+04    0.33722E-01   -0.31893E-02 22128   0.306E-01    0.670E-01
DAV:   7    -0.160255551714E+04    0.19402E-02   -0.17062E-02 21552   0.143E-01    0.223E-01
DAV:   8    -0.160255559103E+04   -0.73888E-04   -0.32004E-03 21352   0.933E-02    0.124E-01
DAV:   9    -0.160255558294E+04    0.80901E-05   -0.10352E-03 22216   0.390E-02    0.738E-02
DAV:  10    -0.160255557257E+04    0.10371E-04   -0.30649E-04 21808   0.225E-02    0.631E-02
DAV:  11    -0.160255554216E+04    0.30414E-04   -0.12661E-04 15888   0.150E-02    0.291E-02
DAV:  12    -0.160255553732E+04    0.48374E-05   -0.21578E-05 12576   0.782E-03 
  52 F= -.16025555E+04 E0= -.16025423E+04  d E =-.537277E+00
 trial-energy change:   -0.537277  1 .order   -0.538829   -0.714838   -0.362819
 step:   0.4082(harm=  0.3964)  dis= 0.05339  next Energy= -1602.751442 (dE=-0.733E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160247793682E+04    0.77605E-01   -0.16012E+02 18816   0.185E+01    0.272E+00
DAV:   2    -0.160292996759E+04   -0.45203E+00   -0.47569E+00 21632   0.262E+00    0.491E+00
DAV:   3    -0.160281983907E+04    0.11013E+00   -0.19695E+00 22376   0.836E-01    0.225E+00
DAV:   4    -0.160276369107E+04    0.56148E-01   -0.56506E-02 21128   0.429E-01    0.117E+00
DAV:   5    -0.160278431029E+04   -0.20619E-01   -0.47976E-01 22280   0.357E-01    0.171E+00
DAV:   6    -0.160274989247E+04    0.34418E-01   -0.48570E-02 22080   0.345E-01    0.684E-01
DAV:   7    -0.160274791964E+04    0.19728E-02   -0.13148E-02 21440   0.159E-01    0.222E-01
DAV:   8    -0.160274799055E+04   -0.70911E-04   -0.37668E-03 21336   0.997E-02    0.117E-01
DAV:   9    -0.160274796414E+04    0.26414E-04   -0.73549E-04 22576   0.412E-02    0.694E-02
DAV:  10    -0.160274792886E+04    0.35273E-04   -0.24878E-04 21824   0.258E-02    0.490E-02
DAV:  11    -0.160274790916E+04    0.19708E-04   -0.10409E-04 21200   0.164E-02    0.278E-02
DAV:  12    -0.160274790221E+04    0.69423E-05   -0.23733E-05 13112   0.868E-03 
  53 F= -.16027479E+04 E0= -.16027280E+04  d E =-.729642E+00
 curvature:  -1.01 expect dE=-0.303E+01 dE for cont linesearch -0.535E-04
 trial: gam= 0.75133 g(F)=  0.297E+01 g(S)=  0.335E-01 ort =-0.315E-01 (trialstep = 0.238E+00)
 search vector abs. value=  0.135E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160301819232E+04   -0.27028E+00   -0.14508E+02 18816   0.176E+01    0.269E+00
DAV:   2    -0.160353940416E+04   -0.52121E+00   -0.63687E+00 21536   0.259E+00    0.609E+00
DAV:   3    -0.160332134674E+04    0.21806E+00   -0.45769E+00 22280   0.893E-01    0.217E+00
DAV:   4    -0.160333043697E+04   -0.90902E-02   -0.86658E-02 21616   0.494E-01    0.276E+00
DAV:   5    -0.160327707394E+04    0.53363E-01   -0.16881E-01 21960   0.342E-01    0.115E+00
DAV:   6    -0.160326769620E+04    0.93777E-02   -0.41355E-02 21760   0.383E-01    0.727E-01
DAV:   7    -0.160326504964E+04    0.26466E-02   -0.16861E-02 21648   0.184E-01    0.198E-01
DAV:   8    -0.160326506105E+04   -0.11410E-04   -0.25005E-03 21320   0.814E-02    0.976E-02
DAV:   9    -0.160326507154E+04   -0.10497E-04   -0.51267E-04 21768   0.287E-02    0.718E-02
DAV:  10    -0.160326501568E+04    0.55861E-04   -0.23615E-04 20768   0.251E-02    0.218E-02
DAV:  11    -0.160326501363E+04    0.20475E-05   -0.68151E-05 21776   0.171E-02 
  54 F= -.16032650E+04 E0= -.16032446E+04  d E =-.517111E+00
 trial-energy change:   -0.517111  1 .order   -0.514564   -0.707822   -0.321307
 step:   0.4225(harm=  0.4355)  dis= 0.04379  next Energy= -1603.390990 (dE=-0.643E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160324062621E+04    0.24389E-01   -0.87625E+01 18816   0.137E+01    0.208E+00
DAV:   2    -0.160354796495E+04   -0.30734E+00   -0.34805E+00 21584   0.200E+00    0.476E+00
DAV:   3    -0.160342041836E+04    0.12755E+00   -0.22329E+00 22328   0.688E-01    0.172E+00
DAV:   4    -0.160342939163E+04   -0.89733E-02   -0.50914E-02 21592   0.384E-01    0.223E+00
DAV:   5    -0.160339460595E+04    0.34786E-01   -0.72769E-02 22048   0.264E-01    0.865E-01
DAV:   6    -0.160338983321E+04    0.47727E-02   -0.27871E-02 21664   0.293E-01    0.531E-01
DAV:   7    -0.160338843402E+04    0.13992E-02   -0.11145E-02 21640   0.138E-01    0.160E-01
DAV:   8    -0.160338840413E+04    0.29891E-04   -0.14237E-03 21392   0.621E-02    0.734E-02
DAV:   9    -0.160338841242E+04   -0.82834E-05   -0.30365E-04 21736   0.217E-02    0.487E-02
DAV:  10    -0.160338839011E+04    0.22307E-04   -0.11079E-04 20032   0.178E-02    0.156E-02
DAV:  11    -0.160338838947E+04    0.63964E-06   -0.29655E-05 13760   0.118E-02 
  55 F= -.16033884E+04 E0= -.16033690E+04  d E =-.640487E+00
 curvature:  -0.99 expect dE=-0.228E+01 dE for cont linesearch -0.586E-04
 trial: gam= 0.76443 g(F)=  0.230E+01 g(S)=  0.954E-02 ort =-0.284E-01 (trialstep = 0.275E+00)
 search vector abs. value=  0.102E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160361878925E+04   -0.23040E+00   -0.14869E+02 18816   0.177E+01    0.272E+00
DAV:   2    -0.160411271378E+04   -0.49392E+00   -0.59883E+00 21528   0.257E+00    0.550E+00
DAV:   3    -0.160394914311E+04    0.16357E+00   -0.36608E+00 22216   0.877E-01    0.222E+00
DAV:   4    -0.160393937764E+04    0.97655E-02   -0.11805E-01 21784   0.519E-01    0.259E+00
DAV:   5    -0.160389091462E+04    0.48463E-01   -0.57649E-02 22000   0.361E-01    0.129E+00
DAV:   6    -0.160387606912E+04    0.14846E-01   -0.49945E-02 22000   0.414E-01    0.737E-01
DAV:   7    -0.160387401029E+04    0.20588E-02   -0.32785E-02 21672   0.185E-01    0.280E-01
DAV:   8    -0.160387368420E+04    0.32609E-03   -0.21753E-03 21312   0.726E-02    0.116E-01
DAV:   9    -0.160387372076E+04   -0.36559E-04   -0.68605E-04 21896   0.338E-02    0.709E-02
DAV:  10    -0.160387369002E+04    0.30738E-04   -0.24131E-04 20816   0.213E-02    0.389E-02
DAV:  11    -0.160387368048E+04    0.95349E-05   -0.74017E-05 20896   0.165E-02 
  56 F= -.16038737E+04 E0= -.16038568E+04  d E =-.485291E+00
 trial-energy change:   -0.485291  1 .order   -0.484297   -0.629391   -0.339203
 step:   0.5959(harm=  0.5959)  dis= 0.05493  next Energy= -1604.070935 (dE=-0.683E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160370784771E+04    0.16584E+00   -0.20311E+02 18816   0.207E+01    0.312E+00
DAV:   2    -0.160421692087E+04   -0.50907E+00   -0.58286E+00 21512   0.295E+00    0.407E+00
DAV:   3    -0.160415420925E+04    0.62712E-01   -0.25328E+00 22632   0.923E-01    0.210E+00
DAV:   4    -0.160417074179E+04   -0.16533E-01   -0.15376E-01 21856   0.562E-01    0.349E+00
DAV:   5    -0.160408695391E+04    0.83788E-01   -0.74144E-02 22232   0.409E-01    0.137E+00
DAV:   6    -0.160406682303E+04    0.20131E-01   -0.15440E-01 22944   0.507E-01    0.991E-01
DAV:   7    -0.160406091215E+04    0.59109E-02   -0.12902E-01 22064   0.253E-01    0.291E-01
DAV:   8    -0.160406056545E+04    0.34670E-03   -0.39133E-03 20968   0.909E-02    0.130E-01
DAV:   9    -0.160406067096E+04   -0.10551E-03   -0.12655E-03 21928   0.478E-02    0.133E-01
DAV:  10    -0.160406049144E+04    0.17952E-03   -0.70568E-04 22352   0.365E-02    0.681E-02
DAV:  11    -0.160406046068E+04    0.30762E-04   -0.17603E-04 22952   0.233E-02    0.148E-02
DAV:  12    -0.160406046199E+04   -0.13074E-05   -0.28147E-05 14424   0.803E-03 
  57 F= -.16040605E+04 E0= -.16040486E+04  d E =-.672073E+00
 curvature:  -1.32 expect dE=-0.349E+01 dE for cont linesearch -0.901E-03
 trial: gam= 1.16584 g(F)=  0.263E+01 g(S)=  0.103E-01 ort =-0.832E-01 (trialstep = 0.212E+00)
 search vector abs. value=  0.163E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160423297514E+04   -0.17251E+00   -0.14094E+02 18816   0.172E+01    0.249E+00
DAV:   2    -0.160457741590E+04   -0.34444E+00   -0.39204E+00 21560   0.242E+00    0.310E+00
DAV:   3    -0.160453508633E+04    0.42330E-01   -0.18567E+00 22912   0.706E-01    0.153E+00
DAV:   4    -0.160453687242E+04   -0.17861E-02   -0.73861E-02 21816   0.416E-01    0.254E+00
DAV:   5    -0.160449533263E+04    0.41540E-01   -0.36140E-02 22472   0.290E-01    0.107E+00
DAV:   6    -0.160449388775E+04    0.14449E-02   -0.18983E-01 22896   0.410E-01    0.121E+00
DAV:   7    -0.160448220686E+04    0.11681E-01   -0.17058E-01 22408   0.234E-01    0.236E-01
DAV:   8    -0.160448235356E+04   -0.14670E-03   -0.30422E-03 20856   0.807E-02    0.111E-01
DAV:   9    -0.160448241738E+04   -0.63820E-04   -0.10825E-03 21632   0.505E-02    0.115E-01
DAV:  10    -0.160448229796E+04    0.11943E-03   -0.53177E-04 22792   0.318E-02    0.653E-02
DAV:  11    -0.160448227679E+04    0.21167E-04   -0.11960E-04 21264   0.193E-02    0.338E-02
DAV:  12    -0.160448226572E+04    0.11071E-04   -0.35094E-05 14368   0.795E-03    0.689E-03
DAV:  13    -0.160448226619E+04   -0.47748E-06   -0.46892E-06 11168   0.357E-03 
  58 F= -.16044823E+04 E0= -.16044758E+04  d E =-.421804E+00
 trial-energy change:   -0.421804  1 .order   -0.421398   -0.538703   -0.304092
 step:   0.4866(harm=  0.4866)  dis= 0.06291  next Energy= -1604.678934 (dE=-0.618E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160425007258E+04    0.23219E+00   -0.23672E+02 18816   0.223E+01    0.321E+00
DAV:   2    -0.160478872040E+04   -0.53865E+00   -0.62789E+00 21456   0.313E+00    0.320E+00
DAV:   3    -0.160475008100E+04    0.38639E-01   -0.27462E+00 23376   0.881E-01    0.166E+00
DAV:   4    -0.160472180338E+04    0.28278E-01   -0.89808E-02 21856   0.474E-01    0.196E+00
DAV:   5    -0.160470762386E+04    0.14180E-01   -0.43367E-02 22520   0.313E-01    0.144E+00
DAV:   6    -0.160468850085E+04    0.19123E-01   -0.17927E-01 24480   0.510E-01    0.124E+00
DAV:   7    -0.160467724956E+04    0.11251E-01   -0.23880E-01 22456   0.290E-01    0.345E-01
DAV:   8    -0.160467652201E+04    0.72755E-03   -0.47193E-03 20848   0.103E-01    0.189E-01
DAV:   9    -0.160467627814E+04    0.24386E-03   -0.17083E-03 21504   0.701E-02    0.129E-01
DAV:  10    -0.160467610986E+04    0.16828E-03   -0.61218E-04 24424   0.445E-02    0.668E-02
DAV:  11    -0.160467609116E+04    0.18700E-04   -0.17800E-04 21432   0.246E-02    0.366E-02
DAV:  12    -0.160467608227E+04    0.88873E-05   -0.31913E-05 15784   0.107E-02 
  59 F= -.16046761E+04 E0= -.16046710E+04  d E =-.615620E+00
 curvature:  -1.56 expect dE=-0.338E+01 dE for cont linesearch -0.565E-04
 trial: gam= 0.73329 g(F)=  0.216E+01 g(S)=  0.932E-02 ort =-0.243E-01 (trialstep = 0.267E+00)
 search vector abs. value=  0.109E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160484354633E+04   -0.16746E+00   -0.14762E+02 18816   0.177E+01    0.262E+00
DAV:   2    -0.160516729941E+04   -0.32375E+00   -0.34982E+00 21520   0.249E+00    0.229E+00
DAV:   3    -0.160520687243E+04   -0.39573E-01   -0.11455E+00 22848   0.693E-01    0.221E+00
DAV:   4    -0.160511955959E+04    0.87313E-01   -0.87443E-02 22104   0.443E-01    0.130E+00
DAV:   5    -0.160511667989E+04    0.28797E-02   -0.27511E-01 22960   0.290E-01    0.988E-01
DAV:   6    -0.160512413025E+04   -0.74504E-02   -0.36780E-02 21904   0.373E-01    0.179E+00
DAV:   7    -0.160510346212E+04    0.20668E-01   -0.38879E-02 22592   0.258E-01    0.427E-01
DAV:   8    -0.160510325505E+04    0.20707E-03   -0.55876E-03 20432   0.102E-01    0.147E-01
DAV:   9    -0.160510343388E+04   -0.17882E-03   -0.17703E-03 21448   0.600E-02    0.188E-01
DAV:  10    -0.160510313781E+04    0.29606E-03   -0.62635E-04 22272   0.303E-02    0.514E-02
DAV:  11    -0.160510314201E+04   -0.41951E-05   -0.14347E-04 21416   0.211E-02    0.250E-02
DAV:  12    -0.160510313893E+04    0.30830E-05   -0.20948E-05 13416   0.876E-03 
  60 F= -.16051031E+04 E0= -.16050975E+04  d E =-.427057E+00
 trial-energy change:   -0.427057  1 .order   -0.426481   -0.573856   -0.279107
 step:   0.5196(harm=  0.5196)  dis= 0.06001  next Energy= -1605.234711 (dE=-0.559E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160499930363E+04    0.10384E+00   -0.13235E+02 18816   0.167E+01    0.248E+00
DAV:   2    -0.160529110963E+04   -0.29181E+00   -0.31368E+00 21528   0.235E+00    0.224E+00
DAV:   3    -0.160532664784E+04   -0.35538E-01   -0.11377E+00 22736   0.658E-01    0.216E+00
DAV:   4    -0.160524888789E+04    0.77760E-01   -0.69691E-02 22056   0.426E-01    0.135E+00
DAV:   5    -0.160524364569E+04    0.52422E-02   -0.26251E-01 23040   0.277E-01    0.985E-01
DAV:   6    -0.160525019051E+04   -0.65448E-02   -0.34841E-02 21808   0.361E-01    0.168E+00
DAV:   7    -0.160523210126E+04    0.18089E-01   -0.39258E-02 22448   0.243E-01    0.410E-01
DAV:   8    -0.160523187172E+04    0.22954E-03   -0.53352E-03 20432   0.970E-02    0.143E-01
DAV:   9    -0.160523203119E+04   -0.15947E-03   -0.15993E-03 21472   0.572E-02    0.180E-01
DAV:  10    -0.160523176429E+04    0.26690E-03   -0.64083E-04 22280   0.288E-02    0.514E-02
DAV:  11    -0.160523176673E+04   -0.24444E-05   -0.13116E-04 21120   0.195E-02    0.211E-02
DAV:  12    -0.160523176506E+04    0.16687E-05   -0.17699E-05 12720   0.798E-03 
  61 F= -.16052318E+04 E0= -.16052252E+04  d E =-.555683E+00
 curvature:  -1.31 expect dE=-0.280E+01 dE for cont linesearch -0.118E-03
 trial: gam= 0.96779 g(F)=  0.212E+01 g(S)=  0.294E-02 ort =-0.312E-01 (trialstep = 0.282E+00)
 search vector abs. value=  0.123E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160531778580E+04   -0.86019E-01   -0.18346E+02 18816   0.197E+01    0.295E+00
DAV:   2    -0.160574568761E+04   -0.42790E+00   -0.53345E+00 21624   0.282E+00    0.225E+00
DAV:   3    -0.160574256383E+04    0.31238E-02   -0.35218E-01 21920   0.771E-01    0.219E+00
DAV:   4    -0.160564076150E+04    0.10180E+00   -0.11250E-01 22264   0.494E-01    0.993E-01
DAV:   5    -0.160563585647E+04    0.49050E-02   -0.58332E-02 21488   0.420E-01    0.948E-01
DAV:   6    -0.160564572658E+04   -0.98701E-02   -0.28325E-02 24744   0.362E-01    0.117E+00
DAV:   7    -0.160563133516E+04    0.14391E-01   -0.18394E-02 23424   0.243E-01    0.429E-01
DAV:   8    -0.160563190374E+04   -0.56858E-03   -0.24394E-02 23072   0.121E-01    0.399E-01
DAV:   9    -0.160563081256E+04    0.10912E-02   -0.56930E-03 22584   0.669E-02    0.182E-01
DAV:  10    -0.160563068550E+04    0.12706E-03   -0.14683E-03 22048   0.368E-02    0.120E-01
DAV:  11    -0.160563058647E+04    0.99028E-04   -0.20509E-04 21056   0.211E-02    0.508E-02
DAV:  12    -0.160563056452E+04    0.21954E-04   -0.56469E-05 16752   0.135E-02    0.164E-02
DAV:  13    -0.160563056517E+04   -0.64625E-06   -0.11836E-05 11712   0.561E-03 
  62 F= -.16056306E+04 E0= -.16056232E+04  d E =-.398800E+00
 trial-energy change:   -0.398800  1 .order   -0.396377   -0.590865   -0.201888
 step:   0.4203(harm=  0.4280)  dis= 0.06131  next Energy= -1605.680478 (dE=-0.449E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160560614395E+04    0.24421E-01   -0.44384E+01 18816   0.970E+00    0.145E+00
DAV:   2    -0.160572037045E+04   -0.11423E+00   -0.12013E+00 21696   0.138E+00    0.137E+00
DAV:   3    -0.160570037943E+04    0.19991E-01   -0.34318E-01 22352   0.392E-01    0.128E+00
DAV:   4    -0.160568906598E+04    0.11313E-01   -0.61743E-02 22880   0.247E-01    0.104E+00
DAV:   5    -0.160568365446E+04    0.54115E-02   -0.15963E-02 22480   0.191E-01    0.612E-01
DAV:   6    -0.160568225632E+04    0.13981E-02   -0.42375E-02 22176   0.222E-01    0.524E-01
DAV:   7    -0.160568008419E+04    0.21721E-02   -0.25648E-02 22456   0.113E-01    0.132E-01
DAV:   8    -0.160568019120E+04   -0.10701E-03   -0.23274E-03 21368   0.511E-02    0.909E-02
DAV:   9    -0.160568017622E+04    0.14978E-04   -0.11302E-03 22312   0.234E-02    0.786E-02
DAV:  10    -0.160568011574E+04    0.60485E-04   -0.20179E-04 17792   0.162E-02    0.195E-02
DAV:  11    -0.160568011507E+04    0.66475E-06   -0.20066E-05 13176   0.804E-03 
  63 F= -.16056801E+04 E0= -.16056723E+04  d E =-.448350E+00
 curvature:  -1.25 expect dE=-0.228E+01 dE for cont linesearch -0.651E-05
 trial: gam= 0.83603 g(F)=  0.182E+01 g(S)=  0.902E-02 ort =-0.800E-02 (trialstep = 0.309E+00)
 search vector abs. value=  0.104E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160569782566E+04   -0.17710E-01   -0.18473E+02 18816   0.198E+01    0.291E+00
DAV:   2    -0.160607349372E+04   -0.37567E+00   -0.43564E+00 21504   0.274E+00    0.190E+00
DAV:   3    -0.160609348377E+04   -0.19990E-01   -0.12026E+00 22128   0.683E-01    0.256E+00
DAV:   4    -0.160604073937E+04    0.52744E-01   -0.30079E-01 22448   0.444E-01    0.161E+00
DAV:   5    -0.160603136276E+04    0.93766E-02   -0.37292E-02 22032   0.306E-01    0.161E+00
DAV:   6    -0.160601396296E+04    0.17400E-01   -0.19966E-01 21752   0.401E-01    0.600E-01
DAV:   7    -0.160601195054E+04    0.20124E-02   -0.22469E-02 21416   0.181E-01    0.196E-01
DAV:   8    -0.160601189431E+04    0.56230E-04   -0.52741E-03 21608   0.110E-01    0.108E-01
DAV:   9    -0.160601183938E+04    0.54935E-04   -0.44120E-04 21592   0.372E-02    0.576E-02
DAV:  10    -0.160601182115E+04    0.18228E-04   -0.14943E-04 21744   0.229E-02    0.306E-02
DAV:  11    -0.160601181374E+04    0.74145E-05   -0.92565E-05 16192   0.137E-02 
  64 F= -.16060118E+04 E0= -.16060035E+04  d E =-.331699E+00
 trial-energy change:   -0.331699  1 .order   -0.333994   -0.562606   -0.105382
 step:   0.3835(harm=  0.3808)  dis= 0.04726  next Energy= -1606.024398 (dE=-0.344E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160600656256E+04    0.52586E-02   -0.10596E+01 18816   0.474E+00    0.692E-01
DAV:   2    -0.160602815471E+04   -0.21592E-01   -0.24981E-01 21496   0.654E-01    0.536E-01
DAV:   3    -0.160603293535E+04   -0.47806E-02   -0.12918E-01 22736   0.180E-01    0.963E-01
DAV:   4    -0.160602461650E+04    0.83188E-02   -0.50229E-02 22992   0.122E-01    0.271E-01
DAV:   5    -0.160602734149E+04   -0.27250E-02   -0.43700E-03 21736   0.899E-02    0.646E-01
DAV:   6    -0.160602404855E+04    0.32929E-02   -0.68209E-03 21736   0.988E-02    0.735E-02
DAV:   7    -0.160602428107E+04   -0.23252E-03   -0.72059E-04 20984   0.431E-02    0.490E-02
DAV:   8    -0.160602427555E+04    0.55188E-05   -0.29329E-04 21464   0.279E-02    0.237E-02
DAV:   9    -0.160602427317E+04    0.23818E-05   -0.23591E-05 14224   0.881E-03 
  65 F= -.16060243E+04 E0= -.16060158E+04  d E =-.344158E+00
 curvature:  -1.09 expect dE=-0.161E+01 dE for cont linesearch -0.667E-06
 trial: gam= 0.80233 g(F)=  0.148E+01 g(S)=  0.378E-02 ort =-0.253E-02 (trialstep = 0.324E+00)
 search vector abs. value=  0.816E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160607547592E+04   -0.51200E-01   -0.15483E+02 18816   0.181E+01    0.262E+00
DAV:   2    -0.160643037163E+04   -0.35490E+00   -0.37394E+00 21520   0.255E+00    0.330E+00
DAV:   3    -0.160642869970E+04    0.16719E-02   -0.12678E+00 23104   0.768E-01    0.205E+00
DAV:   4    -0.160639823260E+04    0.30467E-01   -0.61430E-02 21744   0.443E-01    0.218E+00
DAV:   5    -0.160636059531E+04    0.37637E-01   -0.43593E-02 22336   0.291E-01    0.122E+00
DAV:   6    -0.160636365384E+04   -0.30585E-02   -0.13225E-01 22384   0.458E-01    0.168E+00
DAV:   7    -0.160634520098E+04    0.18453E-01   -0.15647E-01 22320   0.284E-01    0.383E-01
DAV:   8    -0.160634548913E+04   -0.28815E-03   -0.53413E-03 20792   0.102E-01    0.157E-01
DAV:   9    -0.160634548880E+04    0.33675E-06   -0.15442E-03 21520   0.631E-02    0.158E-01
DAV:  10    -0.160634528052E+04    0.20828E-03   -0.24441E-03 24232   0.429E-02    0.934E-02
DAV:  11    -0.160634526445E+04    0.16067E-04   -0.15816E-04 21576   0.257E-02    0.784E-02
DAV:  12    -0.160634520569E+04    0.58760E-04   -0.25755E-04 21280   0.148E-02    0.131E-02
DAV:  13    -0.160634520714E+04   -0.14456E-05   -0.12224E-05 13320   0.802E-03 
  66 F= -.16063452E+04 E0= -.16063333E+04  d E =-.320934E+00
 trial-energy change:   -0.320934  1 .order   -0.320068   -0.481572   -0.158563
 step:   0.4798(harm=  0.4835)  dis= 0.06259  next Energy= -1606.383317 (dE=-0.359E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160632241130E+04    0.22794E-01   -0.35614E+01 18816   0.869E+00    0.125E+00
DAV:   2    -0.160640457886E+04   -0.82168E-01   -0.86539E-01 21552   0.122E+00    0.158E+00
DAV:   3    -0.160640542820E+04   -0.84934E-03   -0.27674E-01 22624   0.369E-01    0.127E+00
DAV:   4    -0.160638952984E+04    0.15898E-01   -0.13231E-02 22008   0.218E-01    0.828E-01
DAV:   5    -0.160638626083E+04    0.32690E-02   -0.47846E-02 22248   0.129E-01    0.540E-01
DAV:   6    -0.160638474925E+04    0.15116E-02   -0.93111E-03 21768   0.182E-01    0.435E-01
DAV:   7    -0.160638341690E+04    0.13323E-02   -0.13277E-02 21976   0.943E-02    0.901E-02
DAV:   8    -0.160638346339E+04   -0.46494E-04   -0.77154E-04 20976   0.429E-02    0.484E-02
DAV:   9    -0.160638348618E+04   -0.22782E-04   -0.26508E-04 22312   0.163E-02    0.641E-02
DAV:  10    -0.160638343871E+04    0.47463E-04   -0.24892E-04 14960   0.151E-02    0.131E-02
DAV:  11    -0.160638343869E+04    0.25189E-07   -0.21090E-05 13352   0.100E-02 
  67 F= -.16063834E+04 E0= -.16063696E+04  d E =-.359166E+00
 curvature:  -1.33 expect dE=-0.195E+01 dE for cont linesearch -0.245E-05
 trial: gam= 0.95255 g(F)=  0.146E+01 g(S)=  0.353E-02 ort = 0.388E-02 (trialstep = 0.327E+00)
 search vector abs. value=  0.888E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160641834964E+04   -0.34911E-01   -0.16920E+02 18816   0.189E+01    0.270E+00
DAV:   2    -0.160678245434E+04   -0.36410E+00   -0.41297E+00 21488   0.261E+00    0.232E+00
DAV:   3    -0.160679050629E+04   -0.80520E-02   -0.17772E+00 23272   0.716E-01    0.159E+00
DAV:   4    -0.160673500184E+04    0.55504E-01   -0.51438E-02 22112   0.390E-01    0.127E+00
DAV:   5    -0.160674418090E+04   -0.91791E-02   -0.28221E-01 22768   0.309E-01    0.150E+00
DAV:   6    -0.160677217081E+04   -0.27990E-01   -0.52366E-02 24104   0.442E-01    0.276E+00
DAV:   7    -0.160671545223E+04    0.56719E-01   -0.30720E-01 23944   0.391E-01    0.545E-01
DAV:   8    -0.160671733481E+04   -0.18826E-02   -0.90592E-03 20576   0.126E-01    0.195E-01
DAV:   9    -0.160671762045E+04   -0.28564E-03   -0.41892E-03 21776   0.773E-02    0.232E-01
DAV:  10    -0.160671707928E+04    0.54116E-03   -0.44986E-03 22248   0.461E-02    0.685E-02
DAV:  11    -0.160671711372E+04   -0.34435E-04   -0.37628E-04 21776   0.290E-02    0.784E-02
DAV:  12    -0.160671705346E+04    0.60252E-04   -0.65967E-05 19168   0.178E-02    0.104E-02
DAV:  13    -0.160671705246E+04    0.10058E-05   -0.24714E-05 14480   0.108E-02 
  68 F= -.16067171E+04 E0= -.16067061E+04  d E =-.333614E+00
 trial-energy change:   -0.333614  1 .order   -0.332602   -0.480085   -0.185119
 step:   0.5252(harm=  0.5317)  dis= 0.04872  next Energy= -1606.773508 (dE=-0.390E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160666497134E+04    0.52082E-01   -0.62474E+01 18816   0.115E+01    0.164E+00
DAV:   2    -0.160679948006E+04   -0.13451E+00   -0.15398E+00 21504   0.158E+00    0.148E+00
DAV:   3    -0.160680841098E+04   -0.89309E-02   -0.78428E-01 22912   0.428E-01    0.132E+00
DAV:   4    -0.160678078236E+04    0.27629E-01   -0.30821E-02 22192   0.250E-01    0.861E-01
DAV:   5    -0.160677864229E+04    0.21401E-02   -0.10146E-02 23696   0.166E-01    0.797E-01
DAV:   6    -0.160677840807E+04    0.23422E-03   -0.95673E-02 21808   0.224E-01    0.787E-01
DAV:   7    -0.160677372335E+04    0.46847E-02   -0.62989E-02 22264   0.155E-01    0.221E-01
DAV:   8    -0.160677366914E+04    0.54203E-04   -0.27354E-03 20984   0.646E-02    0.832E-02
DAV:   9    -0.160677369446E+04   -0.25314E-04   -0.10077E-03 22176   0.416E-02    0.144E-01
DAV:  10    -0.160677343307E+04    0.26139E-03   -0.44201E-04 22208   0.263E-02    0.787E-02
DAV:  11    -0.160677344762E+04   -0.14558E-04   -0.46736E-05 18096   0.907E-03    0.780E-02
DAV:  12    -0.160677344867E+04   -0.10436E-05   -0.10534E-06 11128   0.133E-03 
  69 F= -.16067734E+04 E0= -.16067681E+04  d E =-.390010E+00
 curvature:  -1.61 expect dE=-0.237E+01 dE for cont linesearch -0.121E-06
 trial: gam= 0.99115 g(F)=  0.147E+01 g(S)=  0.926E-02 ort = 0.820E-03 (trialstep = 0.319E+00)
 search vector abs. value=  0.102E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160678669117E+04   -0.13244E-01   -0.18683E+02 18816   0.198E+01    0.277E+00
DAV:   2    -0.160721075337E+04   -0.42406E+00   -0.46570E+00 21432   0.272E+00    0.331E+00
DAV:   3    -0.160718685421E+04    0.23899E-01   -0.19721E+00 22856   0.778E-01    0.188E+00
DAV:   4    -0.160719225726E+04   -0.54031E-02   -0.77876E-02 22000   0.474E-01    0.315E+00
DAV:   5    -0.160712759007E+04    0.64667E-01   -0.45561E-02 22392   0.343E-01    0.130E+00
DAV:   6    -0.160712978560E+04   -0.21955E-02   -0.23748E-01 22800   0.475E-01    0.164E+00
DAV:   7    -0.160711059858E+04    0.19187E-01   -0.24715E-01 22336   0.301E-01    0.374E-01
DAV:   8    -0.160711051969E+04    0.78894E-04   -0.69514E-03 20736   0.106E-01    0.123E-01
DAV:   9    -0.160711057384E+04   -0.54155E-04   -0.15318E-03 21504   0.544E-02    0.126E-01
DAV:  10    -0.160711045453E+04    0.11931E-03   -0.16125E-03 23592   0.380E-02    0.863E-02
DAV:  11    -0.160711040642E+04    0.48116E-04   -0.27508E-04 21808   0.260E-02    0.398E-02
DAV:  12    -0.160711039243E+04    0.13985E-04   -0.90401E-05 17040   0.121E-02    0.103E-02
DAV:  13    -0.160711039310E+04   -0.66138E-06   -0.10698E-05 11448   0.565E-03 
  70 F= -.16071104E+04 E0= -.16070970E+04  d E =-.336944E+00
 trial-energy change:   -0.336944  1 .order   -0.337793   -0.471917   -0.203669
 step:   0.5694(harm=  0.5609)  dis= 0.09448  next Energy= -1607.190012 (dE=-0.417E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160699263155E+04    0.11776E+00   -0.11539E+02 18816   0.156E+01    0.216E+00
DAV:   2    -0.160724315084E+04   -0.25052E+00   -0.28455E+00 21448   0.213E+00    0.226E+00
DAV:   3    -0.160723744531E+04    0.57055E-02   -0.12890E+00 22912   0.590E-01    0.136E+00
DAV:   4    -0.160721153454E+04    0.25911E-01   -0.35372E-02 22112   0.324E-01    0.147E+00
DAV:   5    -0.160720285416E+04    0.86804E-02   -0.22754E-02 22504   0.214E-01    0.109E+00
DAV:   6    -0.160720934627E+04   -0.64921E-02   -0.13714E-01 23392   0.368E-01    0.154E+00
DAV:   7    -0.160719070852E+04    0.18638E-01   -0.21679E-01 22864   0.259E-01    0.314E-01
DAV:   8    -0.160719096480E+04   -0.25628E-03   -0.42665E-03 20768   0.860E-02    0.112E-01
DAV:   9    -0.160719105350E+04   -0.88699E-04   -0.11911E-03 21504   0.476E-02    0.125E-01
DAV:  10    -0.160719089747E+04    0.15603E-03   -0.94389E-04 22736   0.297E-02    0.515E-02
DAV:  11    -0.160719089401E+04    0.34601E-05   -0.12733E-04 21336   0.192E-02    0.297E-02
DAV:  12    -0.160719088639E+04    0.76177E-05   -0.35660E-05 13592   0.843E-03 
  71 F= -.16071909E+04 E0= -.16071768E+04  d E =-.417438E+00
 curvature:  -1.93 expect dE=-0.342E+01 dE for cont linesearch -0.145E-04
 trial: gam= 1.14395 g(F)=  0.175E+01 g(S)=  0.205E-01 ort = 0.875E-02 (trialstep = 0.249E+00)
 search vector abs. value=  0.151E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160722207276E+04   -0.31179E-01   -0.16982E+02 18816   0.189E+01    0.271E+00
DAV:   2    -0.160761316242E+04   -0.39109E+00   -0.42089E+00 21584   0.262E+00    0.356E+00
DAV:   3    -0.160758447618E+04    0.28686E-01   -0.17075E+00 22920   0.780E-01    0.189E+00
DAV:   4    -0.160759244838E+04   -0.79722E-02   -0.71591E-02 21904   0.455E-01    0.291E+00
DAV:   5    -0.160753174528E+04    0.60703E-01   -0.39840E-02 22368   0.330E-01    0.126E+00
DAV:   6    -0.160752296794E+04    0.87773E-02   -0.16019E-01 22536   0.458E-01    0.120E+00
DAV:   7    -0.160751353243E+04    0.94355E-02   -0.14262E-01 22264   0.252E-01    0.284E-01
DAV:   8    -0.160751343933E+04    0.93105E-04   -0.40846E-03 20840   0.885E-02    0.119E-01
DAV:   9    -0.160751345273E+04   -0.13403E-04   -0.10574E-03 21504   0.482E-02    0.110E-01
DAV:  10    -0.160751335731E+04    0.95419E-04   -0.81436E-04 23512   0.358E-02    0.748E-02
DAV:  11    -0.160751332563E+04    0.31683E-04   -0.15154E-04 21824   0.219E-02    0.349E-02
DAV:  12    -0.160751331507E+04    0.10556E-04   -0.62363E-05 15040   0.973E-03    0.862E-03
DAV:  13    -0.160751331584E+04   -0.76917E-06   -0.72003E-06 11376   0.466E-03 
  72 F= -.16075133E+04 E0= -.16074995E+04  d E =-.322429E+00
 trial-energy change:   -0.322429  1 .order   -0.321685   -0.442504   -0.200866
 step:   0.4486(harm=  0.4553)  dis= 0.06161  next Energy= -1607.594497 (dE=-0.404E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160740583690E+04    0.10748E+00   -0.10995E+02 18816   0.152E+01    0.217E+00
DAV:   2    -0.160765766126E+04   -0.25182E+00   -0.27461E+00 21592   0.210E+00    0.276E+00
DAV:   3    -0.160764184758E+04    0.15814E-01   -0.11172E+00 22896   0.621E-01    0.156E+00
DAV:   4    -0.160764125377E+04    0.59381E-03   -0.43010E-02 21928   0.361E-01    0.227E+00
DAV:   5    -0.160760396362E+04    0.37290E-01   -0.26335E-02 22400   0.256E-01    0.992E-01
DAV:   6    -0.160760305551E+04    0.90811E-03   -0.12838E-01 22408   0.368E-01    0.112E+00
DAV:   7    -0.160759387871E+04    0.91768E-02   -0.11714E-01 22360   0.215E-01    0.225E-01
DAV:   8    -0.160759405961E+04   -0.18090E-03   -0.28644E-03 20760   0.745E-02    0.972E-02
DAV:   9    -0.160759408572E+04   -0.26105E-04   -0.81866E-04 21504   0.427E-02    0.958E-02
DAV:  10    -0.160759400541E+04    0.80304E-04   -0.54866E-04 22864   0.286E-02    0.561E-02
DAV:  11    -0.160759399128E+04    0.14132E-04   -0.92657E-05 21512   0.179E-02    0.307E-02
DAV:  12    -0.160759398245E+04    0.88288E-05   -0.44230E-05 13864   0.818E-03 
  73 F= -.16075940E+04 E0= -.16075805E+04  d E =-.403096E+00
 curvature:  -1.94 expect dE=-0.443E+01 dE for cont linesearch -0.255E-05
 trial: gam= 1.23954 g(F)=  0.226E+01 g(S)=  0.329E-01 ort =-0.447E-02 (trialstep = 0.171E+00)
 search vector abs. value=  0.256E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160767421345E+04   -0.80222E-01   -0.13433E+02 18816   0.168E+01    0.241E+00
DAV:   2    -0.160800846416E+04   -0.33425E+00   -0.31530E+00 21584   0.236E+00    0.387E+00
DAV:   3    -0.160796518402E+04    0.43280E-01   -0.31677E-01 22448   0.726E-01    0.199E+00
DAV:   4    -0.160792586894E+04    0.39315E-01   -0.49878E-02 21304   0.377E-01    0.111E+00
DAV:   5    -0.160791701308E+04    0.88559E-02   -0.12784E-01 22464   0.262E-01    0.110E+00
DAV:   6    -0.160790674149E+04    0.10272E-01   -0.45980E-02 21728   0.308E-01    0.633E-01
DAV:   7    -0.160790487337E+04    0.18681E-02   -0.74621E-03 21336   0.145E-01    0.157E-01
DAV:   8    -0.160790496187E+04   -0.88495E-04   -0.25233E-03 21480   0.712E-02    0.928E-02
DAV:   9    -0.160790494431E+04    0.17563E-04   -0.43204E-04 21840   0.284E-02    0.692E-02
DAV:  10    -0.160790491806E+04    0.26250E-04   -0.14371E-04 21760   0.182E-02    0.340E-02
DAV:  11    -0.160790491116E+04    0.68963E-05   -0.10049E-04 14808   0.118E-02    0.162E-02
DAV:  12    -0.160790491025E+04    0.91127E-06   -0.28167E-05 12104   0.619E-03 
  74 F= -.16079049E+04 E0= -.16078927E+04  d E =-.310928E+00
 trial-energy change:   -0.310928  1 .order   -0.310821   -0.390969   -0.230673
 step:   0.4173(harm=  0.4173)  dis= 0.10465  next Energy= -1608.070779 (dE=-0.477E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160758413607E+04    0.32078E+00   -0.27808E+02 18816   0.242E+01    0.349E+00
DAV:   2    -0.160825770166E+04   -0.67357E+00   -0.70793E+00 21592   0.340E+00    0.527E+00
DAV:   3    -0.160818734339E+04    0.70358E-01   -0.18352E+00 22544   0.104E+00    0.235E+00
DAV:   4    -0.160810326386E+04    0.84080E-01   -0.94800E-02 21224   0.518E-01    0.151E+00
DAV:   5    -0.160807213669E+04    0.31127E-01   -0.17737E-01 22088   0.517E-01    0.937E-01
DAV:   6    -0.160809631516E+04   -0.24178E-01   -0.28781E-01 22008   0.336E-01    0.218E+00
DAV:   7    -0.160806460874E+04    0.31706E-01   -0.38212E-02 22248   0.227E-01    0.282E-01
DAV:   8    -0.160806768136E+04   -0.30726E-02   -0.10459E-02 20600   0.114E-01    0.385E-01
DAV:   9    -0.160806648192E+04    0.11994E-02   -0.24349E-03 21856   0.559E-02    0.804E-02
DAV:  10    -0.160806657063E+04   -0.88711E-04   -0.25669E-04 21368   0.327E-02    0.594E-02
DAV:  11    -0.160806654720E+04    0.23436E-04   -0.11012E-04 21928   0.161E-02    0.217E-02
DAV:  12    -0.160806654418E+04    0.30128E-05   -0.17119E-05 13248   0.999E-03 
  75 F= -.16080665E+04 E0= -.16080568E+04  d E =-.472562E+00
 curvature:  -2.33 expect dE=-0.532E+01 dE for cont linesearch -0.150E-03
 trial: gam= 0.98191 g(F)=  0.226E+01 g(S)=  0.242E-01 ort =-0.405E-01 (trialstep = 0.210E+00)
 search vector abs. value=  0.268E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160807343349E+04   -0.68863E-02   -0.20945E+02 18816   0.210E+01    0.299E+00
DAV:   2    -0.160862831996E+04   -0.55489E+00   -0.55758E+00 21512   0.296E+00    0.528E+00
DAV:   3    -0.160853347400E+04    0.94846E-01   -0.18701E+00 22360   0.891E-01    0.217E+00
DAV:   4    -0.160847467418E+04    0.58800E-01   -0.85628E-02 21032   0.431E-01    0.145E+00
DAV:   5    -0.160847774854E+04   -0.30744E-02   -0.14062E-01 22416   0.478E-01    0.191E+00
DAV:   6    -0.160846471379E+04    0.13035E-01   -0.52758E-01 22384   0.330E-01    0.152E+00
DAV:   7    -0.160845000279E+04    0.14711E-01   -0.16152E-02 22928   0.196E-01    0.253E-01
DAV:   8    -0.160845108671E+04   -0.10839E-02   -0.55967E-03 20408   0.116E-01    0.140E-01
DAV:   9    -0.160845109107E+04   -0.43605E-05   -0.80146E-04 21984   0.395E-02    0.716E-02
DAV:  10    -0.160845108807E+04    0.29995E-05   -0.17307E-04 21520   0.248E-02    0.514E-02
DAV:  11    -0.160845106733E+04    0.20743E-04   -0.56428E-05 19088   0.141E-02    0.108E-02
DAV:  12    -0.160845106859E+04   -0.12660E-05   -0.13553E-05 12032   0.710E-03 
  76 F= -.16084511E+04 E0= -.16084436E+04  d E =-.384524E+00
 trial-energy change:   -0.384524  1 .order   -0.384409   -0.470204   -0.298614
 step:   0.5748(harm=  0.5748)  dis= 0.09351  next Energy= -1608.710790 (dE=-0.644E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160749205967E+04    0.95901E+00   -0.63298E+02 18816   0.366E+01    0.527E+00
DAV:   2    -0.160907480280E+04   -0.15827E+01   -0.17674E+01 21416   0.522E+00    0.739E+00
DAV:   3    -0.160890980412E+04    0.16500E+00   -0.73558E+00 22720   0.157E+00    0.304E+00
DAV:   4    -0.160879418675E+04    0.11562E+00   -0.49576E-01 21496   0.775E-01    0.217E+00
DAV:   5    -0.160873351280E+04    0.60674E-01   -0.42971E-01 23152   0.662E-01    0.149E+00
DAV:   6    -0.160869670554E+04    0.36807E-01   -0.11769E-01 21680   0.572E-01    0.109E+00
DAV:   7    -0.160869602417E+04    0.68138E-03   -0.13142E-01 23024   0.339E-01    0.693E-01
DAV:   8    -0.160869079817E+04    0.52260E-02   -0.41090E-02 22416   0.174E-01    0.283E-01
DAV:   9    -0.160869123397E+04   -0.43580E-03   -0.15190E-02 21752   0.852E-02    0.281E-01
DAV:  10    -0.160869017378E+04    0.10602E-02   -0.56188E-03 23232   0.705E-02    0.648E-02
DAV:  11    -0.160869018009E+04   -0.63091E-05   -0.59120E-04 21688   0.362E-02    0.430E-02
DAV:  12    -0.160869016820E+04    0.11891E-04   -0.15655E-04 21640   0.174E-02    0.199E-02
DAV:  13    -0.160869016464E+04    0.35591E-05   -0.29942E-05 13536   0.803E-03 
  77 F= -.16086902E+04 E0= -.16086885E+04  d E =-.623620E+00
 curvature:  -3.44 expect dE=-0.115E+02 dE for cont linesearch -0.283E-02
 trial: gam= 1.43475 g(F)=  0.333E+01 g(S)=  0.942E-02 ort =-0.149E+00 (trialstep = 0.130E+00)
 search vector abs. value=  0.582E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160872961778E+04   -0.39450E-01   -0.17379E+02 18816   0.191E+01    0.270E+00
DAV:   2    -0.160917020617E+04   -0.44059E+00   -0.41200E+00 21496   0.270E+00    0.439E+00
DAV:   3    -0.160911045292E+04    0.59753E-01   -0.77574E-01 22312   0.803E-01    0.184E+00
DAV:   4    -0.160906435348E+04    0.46099E-01   -0.50265E-02 20848   0.382E-01    0.125E+00
DAV:   5    -0.160905539937E+04    0.89541E-02   -0.18040E-01 21808   0.447E-01    0.116E+00
DAV:   6    -0.160905235539E+04    0.30440E-02   -0.11176E-01 21816   0.247E-01    0.105E+00
DAV:   7    -0.160904376736E+04    0.85880E-02   -0.23259E-02 23416   0.159E-01    0.223E-01
DAV:   8    -0.160904456554E+04   -0.79818E-03   -0.57148E-03 20664   0.973E-02    0.150E-01
DAV:   9    -0.160904445134E+04    0.11420E-03   -0.63485E-04 22000   0.371E-02    0.698E-02
DAV:  10    -0.160904444367E+04    0.76702E-05   -0.17086E-04 21280   0.240E-02    0.303E-02
DAV:  11    -0.160904443804E+04    0.56381E-05   -0.39194E-05 16808   0.117E-02 
  78 F= -.16090444E+04 E0= -.16090419E+04  d E =-.354273E+00
 trial-energy change:   -0.354273  1 .order   -0.353179   -0.408339   -0.298019
 step:   0.4257(harm=  0.4830)  dis= 0.11805  next Energy= -1609.394194 (dE=-0.704E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160762256358E+04    0.14219E+01   -0.88719E+02 18816   0.432E+01    0.631E+00
DAV:   2    -0.160971580298E+04   -0.20932E+01   -0.23188E+01 21376   0.623E+00    0.675E+00
DAV:   3    -0.160964863397E+04    0.67169E-01   -0.55002E+00 23176   0.186E+00    0.328E+00
DAV:   4    -0.160947896113E+04    0.16967E+00   -0.28337E-01 21240   0.865E-01    0.221E+00
DAV:   5    -0.160937423332E+04    0.10473E+00   -0.42486E-01 22384   0.989E-01    0.980E-01
DAV:   6    -0.160939098563E+04   -0.16752E-01   -0.39415E-01 22048   0.506E-01    0.165E+00
DAV:   7    -0.160936860075E+04    0.22385E-01   -0.23002E-01 22376   0.303E-01    0.539E-01
DAV:   8    -0.160936795408E+04    0.64666E-03   -0.18526E-02 21120   0.174E-01    0.326E-01
DAV:   9    -0.160936643015E+04    0.15239E-02   -0.54822E-03 22792   0.121E-01    0.178E-01
DAV:  10    -0.160936576125E+04    0.66890E-03   -0.17195E-03 22992   0.899E-02    0.110E-01
DAV:  11    -0.160936547314E+04    0.28812E-03   -0.66203E-04 21528   0.468E-02    0.994E-02
DAV:  12    -0.160936551929E+04   -0.46151E-04   -0.97139E-05 20608   0.133E-02    0.996E-02
DAV:  13    -0.160936576821E+04   -0.24892E-03   -0.77692E-05 19192   0.277E-02    0.975E-02
DAV:  14    -0.160936694679E+04   -0.11786E-02   -0.32200E-03 29880   0.156E-01    0.179E-01
DAV:  15    -0.160936731889E+04   -0.37210E-03   -0.23234E-03 21560   0.776E-02    0.144E-01
DAV:  16    -0.160936784489E+04   -0.52599E-03   -0.36774E-04 25200   0.541E-02    0.168E-01
DAV:  17    -0.160936506404E+04    0.27808E-02   -0.74228E-03 28296   0.287E-01    0.134E-01
DAV:  18    -0.160936673815E+04   -0.16741E-02   -0.16105E-02 26624   0.330E-01    0.512E-01
DAV:  19    -0.160936444017E+04    0.22980E-02   -0.90606E-03 23240   0.227E-01    0.128E-01
DAV:  20    -0.160936392307E+04    0.51710E-03   -0.67967E-04 20848   0.758E-02    0.622E-02
DAV:  21    -0.160936401085E+04   -0.87775E-04   -0.21129E-04 22032   0.260E-02    0.669E-02
DAV:  22    -0.160936409636E+04   -0.85517E-04   -0.10610E-04 20384   0.189E-02    0.708E-02
DAV:  23    -0.160936419061E+04   -0.94249E-04   -0.26617E-05 15920   0.125E-02    0.786E-02
DAV:  24    -0.160936398870E+04    0.20191E-03   -0.55318E-05 19576   0.252E-02    0.571E-02
DAV:  25    -0.160936392895E+04    0.59751E-04   -0.62004E-05 19872   0.143E-02    0.414E-02
DAV:  26    -0.160936388981E+04    0.39146E-04   -0.20280E-05 15032   0.123E-02    0.265E-02
DAV:  27    -0.160936388959E+04    0.21458E-06   -0.12589E-05 12464   0.476E-03 
  79 F= -.16093639E+04 E0= -.16093731E+04  d E =-.673725E+00
 curvature:  -4.37 expect dE=-0.152E+02 dE for cont linesearch -0.666E-02
 trial: gam= 0.68466 g(F)=  0.345E+01 g(S)=  0.335E-01 ort =-0.298E+00 (trialstep = 0.190E+00)
 search vector abs. value=  0.303E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160948474353E+04   -0.12085E+00   -0.18714E+02 18816   0.198E+01    0.294E+00
DAV:   2    -0.160991899730E+04   -0.43425E+00   -0.44994E+00 21512   0.283E+00    0.313E+00
DAV:   3    -0.160990766548E+04    0.11332E-01   -0.25173E-01 22760   0.854E-01    0.164E+00
DAV:   4    -0.160985713931E+04    0.50526E-01   -0.52410E-02 21312   0.410E-01    0.123E+00
DAV:   5    -0.160985918585E+04   -0.20465E-02   -0.74339E-02 23632   0.597E-01    0.197E+00
DAV:   6    -0.160983961576E+04    0.19570E-01   -0.14010E-01 21768   0.277E-01    0.104E+00
DAV:   7    -0.160983204139E+04    0.75744E-02   -0.28341E-02 23464   0.199E-01    0.219E-01
DAV:   8    -0.160983301748E+04   -0.97609E-03   -0.58472E-03 20416   0.121E-01    0.161E-01
DAV:   9    -0.160983294421E+04    0.73272E-04   -0.11211E-03 22216   0.490E-02    0.789E-02
DAV:  10    -0.160983294385E+04    0.35498E-06   -0.21028E-04 21488   0.356E-02    0.685E-02
DAV:  11    -0.160983290003E+04    0.43826E-04   -0.13421E-04 21624   0.196E-02    0.152E-02
DAV:  12    -0.160983290095E+04   -0.92317E-06   -0.19913E-05 13696   0.926E-03 
  80 F= -.16098329E+04 E0= -.16098457E+04  d E =-.469011E+00
 trial-energy change:   -0.469011  1 .order   -0.460277   -0.621710   -0.298844
 step:   0.3266(harm=  0.3649)  dis= 0.05109  next Energy= -1609.944280 (dE=-0.580E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.160975867421E+04    0.74226E-01   -0.98061E+01 18816   0.144E+01    0.213E+00
DAV:   2    -0.160997889227E+04   -0.22022E+00   -0.23475E+00 21528   0.204E+00    0.184E+00
DAV:   3    -0.160998234447E+04   -0.34522E-02   -0.10392E-01 22848   0.597E-01    0.131E+00
DAV:   4    -0.160994891688E+04    0.33428E-01   -0.24636E-02 21968   0.314E-01    0.795E-01
DAV:   5    -0.160994998375E+04   -0.10669E-02   -0.43923E-02 22128   0.388E-01    0.102E+00
DAV:   6    -0.160994337903E+04    0.66047E-02   -0.36049E-02 21920   0.209E-01    0.484E-01
DAV:   7    -0.160994154148E+04    0.18375E-02   -0.51241E-03 22112   0.114E-01    0.196E-01
DAV:   8    -0.160994141041E+04    0.13107E-03   -0.20182E-03 21248   0.796E-02    0.927E-02
DAV:   9    -0.160994140127E+04    0.91363E-05   -0.63822E-04 21848   0.355E-02    0.515E-02
DAV:  10    -0.160994143743E+04   -0.36161E-04   -0.13000E-04 21440   0.250E-02    0.772E-02
DAV:  11    -0.160994136727E+04    0.70159E-04   -0.91901E-05 21928   0.184E-02    0.105E-02
DAV:  12    -0.160994137213E+04   -0.48584E-05   -0.18766E-05 13456   0.730E-03 
  81 F= -.16099414E+04 E0= -.16099566E+04  d E =-.577483E+00
 curvature:  -1.61 expect dE=-0.407E+01 dE for cont linesearch -0.195E-03
 trial: gam= 0.33615 g(F)=  0.252E+01 g(S)=  0.142E-01 ort =-0.606E-01 (trialstep = 0.217E+00)
 search vector abs. value=  0.592E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161028049125E+04   -0.33912E+00   -0.50551E+01 18816   0.103E+01    0.171E+00
DAV:   2    -0.161039101897E+04   -0.11053E+00   -0.12031E+00 21624   0.148E+00    0.161E+00
DAV:   3    -0.161038859018E+04    0.24288E-02   -0.14303E-01 22752   0.475E-01    0.107E+00
DAV:   4    -0.161036664415E+04    0.21946E-01   -0.20516E-02 21888   0.259E-01    0.632E-01
DAV:   5    -0.161036770009E+04   -0.10559E-02   -0.27123E-02 22296   0.327E-01    0.850E-01
DAV:   6    -0.161036188969E+04    0.58104E-02   -0.17952E-02 22416   0.175E-01    0.210E-01
DAV:   7    -0.161036186846E+04    0.21224E-04   -0.36434E-03 21504   0.684E-02    0.124E-01
DAV:   8    -0.161036161746E+04    0.25100E-03   -0.73515E-04 21672   0.560E-02    0.658E-02
DAV:   9    -0.161036146649E+04    0.15097E-03   -0.30708E-04 23608   0.349E-02    0.619E-02
DAV:  10    -0.161036147468E+04   -0.81892E-05   -0.76737E-05 20256   0.112E-02 
  82 F= -.16103615E+04 E0= -.16103759E+04  d E =-.420103E+00
 trial-energy change:   -0.420103  1 .order   -0.417737   -0.544849   -0.290624
 step:   0.4397(harm=  0.4649)  dis= 0.04072  next Energy= -1610.513267 (dE=-0.572E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161042945536E+04   -0.67989E-01   -0.53375E+01 18816   0.106E+01    0.177E+00
DAV:   2    -0.161054057144E+04   -0.11112E+00   -0.12689E+00 21624   0.152E+00    0.147E+00
DAV:   3    -0.161053953352E+04    0.10379E-02   -0.16063E-01 22792   0.475E-01    0.102E+00
DAV:   4    -0.161051909417E+04    0.20439E-01   -0.56002E-02 21920   0.275E-01    0.657E-01
DAV:   5    -0.161051422747E+04    0.48667E-02   -0.20649E-02 22768   0.263E-01    0.421E-01
DAV:   6    -0.161051380155E+04    0.42592E-03   -0.12717E-02 22040   0.167E-01    0.394E-01
DAV:   7    -0.161051220345E+04    0.15981E-02   -0.33153E-03 23536   0.113E-01    0.135E-01
DAV:   8    -0.161051209248E+04    0.11097E-03   -0.13598E-03 21328   0.642E-02    0.543E-02
DAV:   9    -0.161051206675E+04    0.25733E-04   -0.20524E-04 21576   0.293E-02    0.516E-02
DAV:  10    -0.161051201945E+04    0.47300E-04   -0.11591E-04 21752   0.299E-02    0.295E-02
DAV:  11    -0.161051200727E+04    0.12183E-04   -0.62043E-05 21104   0.153E-02    0.130E-02
DAV:  12    -0.161051200423E+04    0.30367E-05   -0.13242E-05 12568   0.768E-03 
  83 F= -.16105120E+04 E0= -.16105235E+04  d E =-.570632E+00
 curvature:  -0.54 expect dE=-0.237E+01 dE for cont linesearch -0.784E-05
 trial: gam= 1.66552 g(F)=  0.430E+01 g(S)=  0.782E-01 ort = 0.925E-02 (trialstep = 0.743E-01)
 search vector abs. value=  0.208E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161076125239E+04   -0.24925E+00   -0.22093E+01 18816   0.681E+00    0.112E+00
DAV:   2    -0.161080142957E+04   -0.40177E-01   -0.49681E-01 21688   0.945E-01    0.747E-01
DAV:   3    -0.161080268505E+04   -0.12555E-02   -0.31757E-02 22480   0.282E-01    0.653E-01
DAV:   4    -0.161079396600E+04    0.87190E-02   -0.11254E-02 22392   0.166E-01    0.310E-01
DAV:   5    -0.161079391577E+04    0.50233E-04   -0.71022E-03 21744   0.155E-01    0.302E-01
DAV:   6    -0.161079296982E+04    0.94595E-03   -0.25397E-03 21752   0.823E-02    0.830E-02
DAV:   7    -0.161079299452E+04   -0.24701E-04   -0.60370E-04 21272   0.381E-02    0.517E-02
DAV:   8    -0.161079298327E+04    0.11245E-04   -0.13167E-04 21520   0.198E-02    0.245E-02
DAV:   9    -0.161079297826E+04    0.50098E-05   -0.15104E-05 12336   0.900E-03 
  84 F= -.16107930E+04 E0= -.16108062E+04  d E =-.280974E+00
 trial-energy change:   -0.280974  1 .order   -0.280929   -0.326477   -0.235382
 step:   0.2663(harm=  0.2663)  dis= 0.04070  next Energy= -1611.097034 (dE=-0.585E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161088837644E+04   -0.95393E-01   -0.14746E+02 18816   0.176E+01    0.290E+00
DAV:   2    -0.161115296130E+04   -0.26458E+00   -0.33192E+00 21680   0.243E+00    0.171E+00
DAV:   3    -0.161113665814E+04    0.16303E-01   -0.14170E-01 22216   0.671E-01    0.106E+00
DAV:   4    -0.161111716515E+04    0.19493E-01   -0.48206E-02 21584   0.352E-01    0.800E-01
DAV:   5    -0.161112593991E+04   -0.87748E-02   -0.45373E-02 27176   0.487E-01    0.178E+00
DAV:   6    -0.161110300784E+04    0.22932E-01   -0.37078E-02 24384   0.423E-01    0.478E-01
DAV:   7    -0.161110195197E+04    0.10559E-02   -0.11519E-02 21424   0.153E-01    0.451E-01
DAV:   8    -0.161109990413E+04    0.20478E-02   -0.42159E-03 29000   0.189E-01    0.519E-01
DAV:   9    -0.161109414221E+04    0.57619E-02   -0.34881E-03 23072   0.130E-01    0.294E-01
DAV:  10    -0.161109200185E+04    0.21404E-02   -0.18329E-03 22560   0.117E-01    0.117E-01
DAV:  11    -0.161109188464E+04    0.11720E-03   -0.10687E-03 21808   0.712E-02    0.880E-02
DAV:  12    -0.161109186289E+04    0.21755E-04   -0.23164E-04 21448   0.295E-02    0.796E-02
DAV:  13    -0.161109184829E+04    0.14598E-04   -0.56457E-05 20168   0.171E-02    0.776E-02
DAV:  14    -0.161109176034E+04    0.87954E-04   -0.69874E-05 19528   0.221E-02    0.162E-02
DAV:  15    -0.161109176649E+04   -0.61532E-05   -0.55328E-05 19928   0.124E-02 
  85 F= -.16110918E+04 E0= -.16111037E+04  d E =-.579762E+00
 curvature:  -0.63 expect dE=-0.170E+01 dE for cont linesearch -0.125E-03
 trial: gam= 0.56136 g(F)=  0.263E+01 g(S)=  0.553E-01 ort = 0.643E-01 (trialstep = 0.113E+00)
 search vector abs. value=  0.932E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161132661127E+04   -0.23485E+00   -0.23365E+01 18816   0.703E+00    0.126E+00
DAV:   2    -0.161136420657E+04   -0.37595E-01   -0.54864E-01 21648   0.993E-01    0.581E-01
DAV:   3    -0.161136088839E+04    0.33182E-02   -0.18809E-02 22080   0.222E-01    0.419E-01
DAV:   4    -0.161136001962E+04    0.86876E-03   -0.58072E-03 22152   0.144E-01    0.426E-01
DAV:   5    -0.161135837280E+04    0.16468E-02   -0.43800E-03 22248   0.129E-01    0.246E-01
DAV:   6    -0.161135780060E+04    0.57220E-03   -0.17547E-03 22392   0.762E-02    0.115E-01
DAV:   7    -0.161135763714E+04    0.16346E-03   -0.48237E-04 21528   0.444E-02    0.469E-02
DAV:   8    -0.161135763253E+04    0.46158E-05   -0.26920E-04 21512   0.274E-02    0.306E-02
DAV:   9    -0.161135762205E+04    0.10478E-04   -0.25236E-05 14296   0.118E-02    0.173E-02
DAV:  10    -0.161135761559E+04    0.64578E-05   -0.29858E-05 16248   0.108E-02 
  86 F= -.16113576E+04 E0= -.16113693E+04  d E =-.265849E+00
 trial-energy change:   -0.265849  1 .order   -0.265714   -0.306815   -0.224612
 step:   0.4207(harm=  0.4207)  dis= 0.04049  next Energy= -1611.664344 (dE=-0.573E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161142406410E+04   -0.66442E-01   -0.17448E+02 18816   0.192E+01    0.339E+00
DAV:   2    -0.161171118048E+04   -0.28712E+00   -0.40818E+00 21640   0.272E+00    0.161E+00
DAV:   3    -0.161168466681E+04    0.26514E-01   -0.14325E-01 22032   0.611E-01    0.106E+00
DAV:   4    -0.161167537723E+04    0.92896E-02   -0.44006E-02 21944   0.387E-01    0.112E+00
DAV:   5    -0.161166807439E+04    0.73028E-02   -0.30314E-02 22192   0.343E-01    0.598E-01
DAV:   6    -0.161166322824E+04    0.48462E-02   -0.10557E-02 21768   0.196E-01    0.343E-01
DAV:   7    -0.161166138909E+04    0.18391E-02   -0.37838E-03 21584   0.123E-01    0.156E-01
DAV:   8    -0.161166123995E+04    0.14914E-03   -0.16582E-03 21632   0.743E-02    0.841E-02
DAV:   9    -0.161166117590E+04    0.64048E-04   -0.25599E-04 21656   0.352E-02    0.463E-02
DAV:  10    -0.161166113412E+04    0.41782E-04   -0.13431E-04 21664   0.249E-02    0.208E-02
DAV:  11    -0.161166111884E+04    0.15284E-04   -0.28189E-05 15496   0.163E-02    0.108E-02
DAV:  12    -0.161166111261E+04    0.62244E-05   -0.24175E-05 14504   0.130E-02 
  87 F= -.16116611E+04 E0= -.16116733E+04  d E =-.569346E+00
 curvature:  -0.72 expect dE=-0.159E+01 dE for cont linesearch -0.482E-04
 trial: gam= 0.81481 g(F)=  0.221E+01 g(S)=  0.133E-02 ort =-0.250E-01 (trialstep = 0.174E+00)
 search vector abs. value=  0.836E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161191320101E+04   -0.25208E+00   -0.48666E+01 18816   0.101E+01    0.168E+00
DAV:   2    -0.161199571548E+04   -0.82514E-01   -0.11249E+00 21512   0.141E+00    0.795E-01
DAV:   3    -0.161198887134E+04    0.68441E-02   -0.32646E-02 21936   0.288E-01    0.527E-01
DAV:   4    -0.161198915145E+04   -0.28011E-03   -0.10826E-02 22744   0.200E-01    0.570E-01
DAV:   5    -0.161198472168E+04    0.44298E-02   -0.71773E-03 22000   0.168E-01    0.169E-01
DAV:   6    -0.161198481917E+04   -0.97492E-04   -0.22391E-03 21264   0.776E-02    0.120E-01
DAV:   7    -0.161198472331E+04    0.95856E-04   -0.59826E-04 22160   0.412E-02    0.793E-02
DAV:   8    -0.161198468836E+04    0.34949E-04   -0.20827E-04 21704   0.250E-02    0.376E-02
DAV:   9    -0.161198468097E+04    0.73942E-05   -0.38878E-05 18080   0.126E-02 
  88 F= -.16119847E+04 E0= -.16119966E+04  d E =-.323568E+00
 trial-energy change:   -0.323568  1 .order   -0.323056   -0.381709   -0.264404
 step:   0.5672(harm=  0.5672)  dis= 0.05488  next Energy= -1612.282150 (dE=-0.621E+00)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161190995605E+04    0.74732E-01   -0.24718E+02 18816   0.228E+01    0.374E+00
DAV:   2    -0.161234262466E+04   -0.43267E+00   -0.57331E+00 21584   0.319E+00    0.181E+00
DAV:   3    -0.161230506185E+04    0.37563E-01   -0.16912E-01 21880   0.645E-01    0.112E+00
DAV:   4    -0.161229934847E+04    0.57134E-02   -0.60614E-02 21928   0.455E-01    0.911E-01
DAV:   5    -0.161228716432E+04    0.12184E-01   -0.24861E-02 21880   0.311E-01    0.381E-01
DAV:   6    -0.161228643950E+04    0.72482E-03   -0.76458E-03 21120   0.159E-01    0.229E-01
DAV:   7    -0.161228637083E+04    0.68666E-04   -0.32930E-03 22040   0.967E-02    0.191E-01
DAV:   8    -0.161228610032E+04    0.27051E-03   -0.84736E-04 21624   0.476E-02    0.805E-02
DAV:   9    -0.161228606386E+04    0.36462E-04   -0.17355E-04 21496   0.277E-02    0.389E-02
DAV:  10    -0.161228605584E+04    0.80182E-05   -0.13205E-04 21768   0.194E-02    0.175E-02
DAV:  11    -0.161228605197E+04    0.38690E-05   -0.15945E-05 11944   0.852E-03 
  89 F= -.16122861E+04 E0= -.16122990E+04  d E =-.624939E+00
 curvature:  -1.08 expect dE=-0.263E+01 dE for cont linesearch -0.116E-04
 trial: gam= 1.03411 g(F)=  0.238E+01 g(S)=  0.461E-01 ort = 0.948E-02 (trialstep = 0.186E+00)
 search vector abs. value=  0.114E+02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.161250547478E+04   -0.21942E+00   -0.75303E+01 18816   0.125E+01    0.187E+00
DAV:   2    -0.161264264065E+04   -0.13717E+00   -0.16947E+00 21576   0.173E+00    0.964E-01
DAV:   3    -0.161263302053E+04    0.96201E-02   -0.47152E-02 21960   0.337E-01    0.715E-01
DAV:   4    -0.161263436083E+04   -0.13403E-02   -0.15523E-02 23320   0.243E-01    0.695E-01
DAV:   5    -0.161262637856E+04    0.79823E-02   -0.14555E-02 21848   0.224E-01    0.236E-01
DAV:   6    -0.161262644222E+04   -0.63661E-04   -0.45756E-03 21720   0.114E-01    0.185E-01