 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on    1 cores,    2 groups
 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 POSCAR found type information on POSCAR C 
 POSCAR found :  1 types and       8 ions
 scaLAPACK will be used
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.118891990363E+03    0.11889E+03   -0.19332E+04  1408   0.161E+03
DAV:   2    -0.498691963246E+02   -0.16876E+03   -0.15337E+03  1826   0.290E+02
DAV:   3    -0.573354951864E+02   -0.74663E+01   -0.72995E+01  1798   0.565E+01
DAV:   4    -0.574685233496E+02   -0.13303E+00   -0.13266E+00  1760   0.766E+00
DAV:   5    -0.574717260378E+02   -0.32027E-02   -0.32017E-02  1832   0.101E+00    0.161E+01
DAV:   6    -0.522803635178E+02    0.51914E+01   -0.44727E+00  1572   0.156E+01    0.916E+00
DAV:   7    -0.509270593090E+02    0.13533E+01   -0.45148E+00  1694   0.155E+01    0.281E+00
DAV:   8    -0.509525064727E+02   -0.25447E-01   -0.32873E-01  1570   0.388E+00    0.387E-01
DAV:   9    -0.509513688442E+02    0.11376E-02   -0.84653E-03  1714   0.696E-01    0.146E-01
DAV:  10    -0.509514970040E+02   -0.12816E-03   -0.67177E-04  1690   0.195E-01    0.322E-02
DAV:  11    -0.509515027757E+02   -0.57718E-05   -0.56157E-05  1718   0.576E-02    0.777E-03
DAV:  12    -0.509515018862E+02    0.88951E-06   -0.52790E-06  1696   0.182E-02
   1 F= -.50951502E+02 E0= -.50950964E+02  d E =-.509515E+02
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.643E+02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.643E+02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.163058006879E+02    0.34646E+02   -0.35215E+03  1888   0.382E+02    0.253E+01
DAV:   2    -0.450696745449E+02   -0.28764E+02   -0.31615E+02  1702   0.106E+02    0.153E+01
DAV:   3    -0.446556122263E+02    0.41406E+00   -0.94728E+00  1784   0.179E+01    0.115E+01
DAV:   4    -0.439334503574E+02    0.72216E+00   -0.16875E+00  1736   0.864E+00    0.152E+00
DAV:   5    -0.439568613399E+02   -0.23411E-01   -0.14091E-01  1756   0.244E+00    0.942E-01
DAV:   6    -0.439657805394E+02   -0.89192E-02   -0.11643E-02  1752   0.959E-01    0.975E-02
DAV:   7    -0.439659791933E+02   -0.19865E-03   -0.12626E-03  1672   0.269E-01    0.101E-01
DAV:   8    -0.439659537094E+02    0.25484E-04   -0.70406E-05  1764   0.586E-02    0.226E-02
DAV:   9    -0.439659531345E+02    0.57491E-06   -0.44279E-06  1688   0.162E-02
   2 F= -.43965953E+02 E0= -.43957962E+02  d E =0.698555E+01
 trial-energy change:    6.985549  1 .order  -32.214281  -64.250803   -0.177760
 step:   1.0028(harm=  1.0028)  dis= 0.46651  next Energy=   -83.166030 (dE=-0.322E+02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.439664484041E+02   -0.49469E-03   -0.49011E-02  1408   0.160E+00    0.351E-02
DAV:   2    -0.439665252808E+02   -0.76877E-04   -0.85755E-04  1992   0.177E-01    0.216E-02
DAV:   3    -0.439665219388E+02    0.33420E-05   -0.12629E-05  1842   0.271E-02    0.315E-03
DAV:   4    -0.439665218644E+02    0.74318E-07   -0.13924E-06  1168   0.855E-03
   3 F= -.43966522E+02 E0= -.43958411E+02  d E =0.698498E+01
 curvature:  -0.50 expect dE=-0.921E+00 dE for cont linesearch -0.423E-03
 trial: gam= 0.02496 g(F)=  0.184E+01 g(S)=  0.000E+00 ort = 0.233E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.189E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.456304804854E+02   -0.16640E+01   -0.20776E+02  1420   0.102E+02    0.406E+00
DAV:   2    -0.461531421944E+02   -0.52266E+00   -0.62522E+00  1956   0.173E+01    0.172E+00
DAV:   3    -0.460956330953E+02    0.57509E-01   -0.92081E-02  1672   0.232E+00    0.817E-01
DAV:   4    -0.460847650708E+02    0.10868E-01   -0.31590E-02  1748   0.130E+00    0.173E-01
DAV:   5    -0.460848797170E+02   -0.11465E-03   -0.35298E-03  1648   0.409E-01    0.411E-02
DAV:   6    -0.460848750012E+02    0.47158E-05   -0.68475E-05  1738   0.583E-02    0.201E-02
DAV:   7    -0.460848745437E+02    0.45753E-06   -0.10949E-05  1800   0.237E-02    0.536E-03
DAV:   8    -0.460848745733E+02   -0.29645E-07   -0.17972E-06  1096   0.927E-03
   4 F= -.46084875E+02 E0= -.46080910E+02  d E =-.211835E+01
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -2.118353  1 .order   -1.745519   -1.843361   -1.647677
 step:   4.0022(harm=  9.4253)  dis= 0.31480  next Energy=   -52.648810 (dE=-0.868E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.290999756300E+02    0.16985E+02   -0.17791E+03  1486   0.284E+02    0.338E+01
DAV:   2    -0.305956562987E+02   -0.14957E+01   -0.76290E+01  1786   0.675E+01    0.130E+01
DAV:   3    -0.277128033550E+02    0.28829E+01   -0.35317E+00  1450   0.141E+01    0.639E+00
DAV:   4    -0.269410740485E+02    0.77173E+00   -0.24552E+00  1554   0.116E+01    0.779E-01
DAV:   5    -0.269578800336E+02   -0.16806E-01   -0.17696E-01  1540   0.262E+00    0.582E-01
DAV:   6    -0.269577902764E+02    0.89757E-04   -0.17271E-03  1658   0.304E-01    0.369E-01
DAV:   7    -0.269575917637E+02    0.19851E-03   -0.84284E-04  1516   0.209E-01    0.789E-02
DAV:   8    -0.269576029559E+02   -0.11192E-04   -0.51678E-05  1600   0.484E-02    0.119E-02
DAV:   9    -0.269576046133E+02   -0.16575E-05   -0.11604E-06   818   0.911E-03    0.470E-03
DAV:  10    -0.269576043277E+02    0.28566E-06   -0.14319E-07   740   0.275E-03
   5 F= -.26957604E+02 E0= -.26955110E+02  d E =0.170089E+02
 curvature:  -2.83 expect dE=-0.240E+04 dE for cont linesearch -0.742E+03
 ZBRENT: interpolating
 opt :   1.2074  next Energy=   -46.255163 (dE=-0.229E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.496764282124E+02   -0.22719E+02   -0.16739E+03  1432   0.296E+02    0.356E+01
DAV:   2    -0.481270087356E+02    0.15494E+01   -0.80075E+01  1902   0.625E+01    0.192E+01
DAV:   3    -0.468428275659E+02    0.12842E+01   -0.31717E+00  1662   0.118E+01    0.132E+01
DAV:   4    -0.463666855098E+02    0.47614E+00   -0.87823E-01  1730   0.686E+00    0.335E+00
DAV:   5    -0.463743992901E+02   -0.77138E-02   -0.15986E-01  1678   0.260E+00    0.586E-01
DAV:   6    -0.463742791680E+02    0.12012E-03   -0.18012E-03  1724   0.325E-01    0.121E-01
DAV:   7    -0.463742324919E+02    0.46676E-04   -0.19824E-04  1698   0.102E-01    0.332E-02
DAV:   8    -0.463742302114E+02    0.22805E-05   -0.20070E-05  1676   0.317E-02    0.132E-02
DAV:   9    -0.463742298359E+02    0.37554E-06   -0.83713E-07   830   0.699E-03
   6 F= -.46374230E+02 E0= -.46368515E+02  d E =-.240771E+01
 curvature:  -0.00 expect dE=-0.101E-02 dE for cont linesearch -0.456E-03
 ZBRENT: interpolating
 opt :   1.6655  next Energy=   -46.651139 (dE=-0.268E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.467704813104E+02   -0.39625E+00   -0.49207E+01  1432   0.504E+01    0.243E+00
DAV:   2    -0.467394889289E+02    0.30992E-01   -0.99579E-01  1884   0.693E+00    0.139E+00
DAV:   3    -0.466989622634E+02    0.40527E-01   -0.12325E-01  1502   0.257E+00    0.257E-01
DAV:   4    -0.466988910142E+02    0.71249E-04   -0.11940E-02  1636   0.784E-01    0.169E-01
DAV:   5    -0.466988501838E+02    0.40830E-04   -0.46492E-04  1770   0.144E-01    0.212E-02
DAV:   6    -0.466988441779E+02    0.60059E-05   -0.22933E-05  1598   0.339E-02    0.112E-02
DAV:   7    -0.466988432644E+02    0.91357E-06   -0.34606E-06  1526   0.132E-02
   7 F= -.46698843E+02 E0= -.46692983E+02  d E =-.273232E+01
 curvature:  -0.39 expect dE=-0.923E+00 dE for cont linesearch -0.178E-03
 trial: gam= 1.16510 g(F)=  0.234E+01 g(S)=  0.000E+00 ort =-0.292E-01 (trialstep = 0.442E+00)
 search vector abs. value=  0.484E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.480525081686E+02   -0.13537E+01   -0.10900E+02  1480   0.750E+01    0.486E+00
DAV:   2    -0.477573316896E+02    0.29518E+00   -0.19911E+00  1712   0.102E+01    0.227E+00
DAV:   3    -0.476670078000E+02    0.90324E-01   -0.24745E-01  1502   0.362E+00    0.455E-01
DAV:   4    -0.476664418504E+02    0.56595E-03   -0.25237E-02  1566   0.112E+00    0.264E-01
DAV:   5    -0.476661222926E+02    0.31956E-03   -0.17210E-03  1608   0.303E-01    0.380E-02
DAV:   6    -0.476661359082E+02   -0.13616E-04   -0.12148E-04  1722   0.762E-02    0.188E-02
DAV:   7    -0.476661367280E+02   -0.81978E-06   -0.79677E-06  1594   0.232E-02
   8 F= -.47666137E+02 E0= -.47655012E+02  d E =-.967293E+00
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.967293  1 .order   -1.015896   -1.021347   -1.010445
 step:   1.7698(harm= 41.4513)  dis= 0.25553  next Energy=   -94.542571 (dE=-0.478E+02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.264950646265E+02    0.21171E+02   -0.10940E+03  1426   0.232E+02    0.236E+01
DAV:   2    -0.243948674358E+02    0.21002E+01   -0.33241E+01  1698   0.480E+01    0.985E+00
DAV:   3    -0.223860682569E+02    0.20088E+01   -0.33728E+00  1498   0.144E+01    0.355E+00
DAV:   4    -0.222069607786E+02    0.17911E+00   -0.84092E-01  1534   0.679E+00    0.720E-01
DAV:   5    -0.222113339723E+02   -0.43732E-02   -0.28660E-02  1558   0.110E+00    0.443E-01
DAV:   6    -0.222114048256E+02   -0.70853E-04   -0.84595E-04  1540   0.226E-01    0.118E-01
DAV:   7    -0.222114144809E+02   -0.96553E-05   -0.65710E-05  1724   0.573E-02    0.302E-02
DAV:   8    -0.222114171556E+02   -0.26747E-05   -0.29439E-06  1312   0.132E-02    0.297E-03
DAV:   9    -0.222114171885E+02   -0.32848E-07   -0.30004E-07   770   0.430E-03
   9 F= -.22211417E+02 E0= -.22209213E+02  d E =0.244874E+02
 curvature:  -2.77 expect dE=-0.321E+04 dE for cont linesearch -0.266E+04
 ZBRENT: interpolating
 opt :   0.4855  next Energy=   -47.715264 (dE=-0.102E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.518916599956E+02   -0.29680E+02   -0.11360E+03  1408   0.258E+02    0.251E+01
DAV:   2    -0.491000171668E+02    0.27916E+01   -0.42816E+01  1722   0.463E+01    0.129E+01
DAV:   3    -0.480030332965E+02    0.10970E+01   -0.18498E+00  1616   0.936E+00    0.826E+00
DAV:   4    -0.477694233183E+02    0.23361E+00   -0.36434E-01  1592   0.467E+00    0.229E+00
DAV:   5    -0.477644785016E+02    0.49448E-02   -0.50194E-02  1714   0.166E+00    0.385E-01
DAV:   6    -0.477646425254E+02   -0.16402E-03   -0.12683E-03  1560   0.266E-01    0.705E-02
DAV:   7    -0.477646362993E+02    0.62261E-05   -0.73069E-05  1724   0.644E-02    0.311E-02
DAV:   8    -0.477646363558E+02   -0.56446E-07   -0.58592E-06  1412   0.171E-02
  10 F= -.47764636E+02 E0= -.47756414E+02  d E =-.106579E+01
 curvature:  -0.00 expect dE=-0.106E-03 dE for cont linesearch -0.542E-04
 ZBRENT: bisectioning
 opt :   1.1276  next Energy=   -49.120811 (dE=-0.242E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.458271631214E+02    0.19375E+01   -0.26013E+02  1426   0.117E+02    0.756E+00
DAV:   2    -0.454947814185E+02    0.33238E+00   -0.43902E+00  1628   0.165E+01    0.343E+00
DAV:   3    -0.451955476327E+02    0.29923E+00   -0.67442E-01  1474   0.636E+00    0.690E-01
DAV:   4    -0.451994448150E+02   -0.38972E-02   -0.70887E-02  1674   0.172E+00    0.287E-01
DAV:   5    -0.451992086257E+02    0.23619E-03   -0.11520E-03  1518   0.251E-01    0.106E-01
DAV:   6    -0.451992308162E+02   -0.22190E-04   -0.17301E-04  1486   0.107E-01    0.177E-02
DAV:   7    -0.451992308472E+02   -0.31022E-07   -0.16607E-05  1510   0.324E-02    0.364E-03
DAV:   8    -0.451992312867E+02   -0.43947E-06   -0.54525E-07   778   0.605E-03
  11 F= -.45199231E+02 E0= -.45192023E+02  d E =0.149961E+01
 curvature:  -1.28 expect dE=-0.636E+02 dE for cont linesearch -0.538E+02
 ZBRENT: interpolating
 opt :   0.5734  next Energy=   -47.864206 (dE=-0.117E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.483818172836E+02   -0.31826E+01   -0.20422E+02  1408   0.107E+02    0.587E+00
DAV:   2    -0.480786716159E+02    0.30315E+00   -0.43729E+00  1710   0.148E+01    0.361E+00
DAV:   3    -0.479574642152E+02    0.12121E+00   -0.19888E-01  1538   0.343E+00    0.194E+00
DAV:   4    -0.479451474787E+02    0.12317E-01   -0.40502E-02  1660   0.148E+00    0.514E-01
DAV:   5    -0.479451751474E+02   -0.27669E-04   -0.23674E-03  1682   0.361E-01    0.101E-01
DAV:   6    -0.479451579178E+02    0.17230E-04   -0.75781E-05  1564   0.670E-02    0.305E-02
DAV:   7    -0.479451562471E+02    0.16707E-05   -0.11389E-05  1580   0.258E-02    0.522E-03
DAV:   8    -0.479451555020E+02    0.74506E-06   -0.10639E-06   734   0.863E-03
  12 F= -.47945156E+02 E0= -.47939109E+02  d E =-.124631E+01
 curvature:  -0.00 expect dE=-0.301E-02 dE for cont linesearch -0.152E-02
 ZBRENT: interpolating
 opt :   0.8488  next Energy=   -48.214450 (dE=-0.152E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.477728590733E+02    0.17230E+00   -0.47641E+01  1426   0.509E+01    0.242E+00
DAV:   2    -0.477381956323E+02    0.34663E-01   -0.66506E-01  1704   0.604E+00    0.140E+00
DAV:   3    -0.476987592899E+02    0.39436E-01   -0.11406E-01  1438   0.263E+00    0.244E-01
DAV:   4    -0.476990012880E+02   -0.24200E-03   -0.10695E-02  1562   0.710E-01    0.150E-01
DAV:   5    -0.476989805647E+02    0.20723E-04   -0.20935E-04  1738   0.103E-01    0.250E-02
DAV:   6    -0.476989850351E+02   -0.44703E-05   -0.90558E-06  1590   0.218E-02    0.662E-03
DAV:   7    -0.476989854959E+02   -0.46082E-06   -0.89334E-07   734   0.804E-03
  13 F= -.47698985E+02 E0= -.47694327E+02  d E =-.100014E+01
 curvature:  -0.42 expect dE=-0.210E+01 dE for cont linesearch -0.164E+01
 ZBRENT: interpolating
 opt :   0.6529  next Energy=   -48.015164 (dE=-0.132E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.480701216885E+02   -0.37114E+00   -0.24807E+01  1414   0.372E+01    0.156E+00
DAV:   2    -0.480564884583E+02    0.13633E-01   -0.38210E-01  1742   0.438E+00    0.107E+00
DAV:   3    -0.480396120499E+02    0.16876E-01   -0.32512E-02  1456   0.141E+00    0.327E-01
DAV:   4    -0.480397102198E+02   -0.98170E-04   -0.39752E-03  1730   0.413E-01    0.163E-01
DAV:   5    -0.480396922911E+02    0.17929E-04   -0.74683E-05  1610   0.666E-02    0.246E-02
DAV:   6    -0.480396901740E+02    0.21171E-05   -0.87183E-06  1476   0.214E-02    0.860E-03
DAV:   7    -0.480396892958E+02    0.87826E-06   -0.90130E-07   716   0.808E-03
  14 F= -.48039689E+02 E0= -.48035211E+02  d E =-.134085E+01
 curvature:  -0.02 expect dE=-0.123E-01 dE for cont linesearch -0.116E-02
 ZBRENT: interpolating
 opt :   0.6856  next Energy=   -48.049900 (dE=-0.135E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.480476056604E+02   -0.79155E-02   -0.67173E-01  1426   0.609E+00    0.249E-01
DAV:   2    -0.480473501834E+02    0.25548E-03   -0.92837E-03  1744   0.690E-01    0.165E-01
DAV:   3    -0.480468917987E+02    0.45838E-03   -0.12993E-03  1444   0.282E-01    0.295E-02
DAV:   4    -0.480468949563E+02   -0.31577E-05   -0.13037E-04  1554   0.806E-02    0.222E-02
DAV:   5    -0.480468971067E+02   -0.21504E-05   -0.27257E-06  1350   0.128E-02    0.151E-03
DAV:   6    -0.480468970249E+02    0.81830E-07   -0.20253E-07   704   0.340E-03
  15 F= -.48046897E+02 E0= -.48042496E+02  d E =-.134805E+01
 curvature:  -0.16 expect dE=-0.101E+00 dE for cont linesearch -0.610E-03
 ZBRENT: interpolating
 opt :   0.6792  next Energy=   -48.047337 (dE=-0.135E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.480473415051E+02   -0.44440E-03   -0.26023E-02  1426   0.120E+00    0.479E-02
DAV:   2    -0.480473305550E+02    0.10950E-04   -0.36294E-04  1744   0.136E-01    0.325E-02
DAV:   3    -0.480473102422E+02    0.20313E-04   -0.46437E-05  1444   0.535E-02    0.606E-03
DAV:   4    -0.480473103502E+02   -0.10800E-06   -0.46160E-06  1264   0.150E-02
  16 F= -.48047310E+02 E0= -.48042954E+02  d E =-.134847E+01
 curvature:  -0.11 expect dE=-0.719E-01 dE for cont linesearch -0.901E-06
 trial: gam= 0.26952 g(F)=  0.632E+00 g(S)=  0.000E+00 ort = 0.619E-02 (trialstep = 0.490E+00)
 search vector abs. value=  0.987E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.483322130408E+02   -0.28490E+00   -0.25385E+01  1408   0.373E+01    0.136E+00
DAV:   2    -0.483415370375E+02   -0.93240E-02   -0.33674E-01  1770   0.414E+00    0.822E-01
DAV:   3    -0.483304973772E+02    0.11040E-01   -0.36670E-02  1498   0.156E+00    0.122E-01
DAV:   4    -0.483305263496E+02   -0.28972E-04   -0.41420E-03  1540   0.450E-01    0.787E-02
DAV:   5    -0.483305285581E+02   -0.22085E-05   -0.10068E-04  1664   0.735E-02    0.208E-02
DAV:   6    -0.483305318301E+02   -0.32719E-05   -0.11540E-05  1588   0.255E-02    0.381E-03
DAV:   7    -0.483305319359E+02   -0.10585E-06   -0.49052E-07   722   0.543E-03
  17 F= -.48330532E+02 E0= -.48324028E+02  d E =-.283222E+00
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.283222  1 .order   -0.295508   -0.310392   -0.280625
 step:   1.9592(harm=  5.1074)  dis= 0.15040  next Energy=   -49.665626 (dE=-0.162E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.485139209389E+02   -0.18339E+00   -0.22017E+02  1420   0.110E+02    0.461E+00
DAV:   2    -0.485847860547E+02   -0.70865E-01   -0.34812E+00  1726   0.141E+01    0.250E+00
DAV:   3    -0.484462543031E+02    0.13853E+00   -0.31096E-01  1560   0.450E+00    0.514E-01
DAV:   4    -0.484494065879E+02   -0.31523E-02   -0.37898E-02  1696   0.124E+00    0.245E-01
DAV:   5    -0.484494815766E+02   -0.74989E-04   -0.10783E-03  1548   0.256E-01    0.853E-02
DAV:   6    -0.484495492419E+02   -0.67665E-04   -0.13625E-04  1536   0.966E-02    0.140E-02
DAV:   7    -0.484495490871E+02    0.15482E-06   -0.11168E-05  1522   0.277E-02    0.193E-03
DAV:   8    -0.484495490518E+02    0.35296E-07   -0.44563E-07   806   0.561E-03
  18 F= -.48449549E+02 E0= -.48445384E+02  d E =-.402239E+00
 curvature:  -2.13 expect dE=-0.147E+03 dE for cont linesearch -0.146E+01
 ZBRENT: interpolating
 opt :   1.0934  next Energy=   -48.503460 (dE=-0.456E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.486688780654E+02   -0.21933E+00   -0.79415E+01  1420   0.672E+01    0.256E+00
DAV:   2    -0.486440371639E+02    0.24841E-01   -0.11076E+00  1750   0.760E+00    0.154E+00
DAV:   3    -0.486044661032E+02    0.39571E-01   -0.85934E-02  1536   0.234E+00    0.495E-01
DAV:   4    -0.486048971095E+02   -0.43101E-03   -0.12048E-02  1690   0.704E-01    0.209E-01
DAV:   5    -0.486049654232E+02   -0.68314E-04   -0.22304E-04  1570   0.116E-01    0.268E-02
DAV:   6    -0.486049664257E+02   -0.10024E-05   -0.13693E-05  1640   0.266E-02    0.923E-03
DAV:   7    -0.486049655570E+02    0.86871E-06   -0.19937E-06   788   0.120E-02
  19 F= -.48604966E+02 E0= -.48598664E+02  d E =-.557655E+00
 curvature:  -0.25 expect dE=-0.507E+01 dE for cont linesearch -0.170E-01
 ZBRENT: interpolating
 opt :   1.4695  next Energy=   -48.665045 (dE=-0.618E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.486679303681E+02   -0.62964E-01   -0.14913E+01  1414   0.290E+01    0.112E+00
DAV:   2    -0.486618312048E+02    0.60992E-02   -0.17479E-01  1798   0.306E+00    0.667E-01
DAV:   3    -0.486532412025E+02    0.85900E-02   -0.28352E-02  1504   0.134E+00    0.129E-01
DAV:   4    -0.486532891273E+02   -0.47925E-04   -0.30236E-03  1540   0.379E-01    0.791E-02
DAV:   5    -0.486533156158E+02   -0.26488E-04   -0.62051E-05  1676   0.628E-02    0.141E-02
DAV:   6    -0.486533153924E+02    0.22346E-06   -0.52821E-06  1486   0.184E-02
  20 F= -.48653315E+02 E0= -.48646833E+02  d E =-.606005E+00
 curvature:  -0.89 expect dE=-0.325E+02 dE for cont linesearch -0.160E-02
 trial: gam=53.46421 g(F)=  0.364E+02 g(S)=  0.000E+00 ort =-0.420E-01 (trialstep = 0.237E-03)
 search vector abs. value=  0.285E+04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.486614019493E+02   -0.80863E-02   -0.16453E-02  1414   0.965E-01    0.317E-02
DAV:   2    -0.486614006553E+02    0.12941E-05   -0.17607E-04  1776   0.954E-02    0.194E-02
DAV:   3    -0.486613938983E+02    0.67570E-05   -0.20524E-05  1528   0.362E-02    0.384E-03
DAV:   4    -0.486613940176E+02   -0.11936E-06   -0.21200E-06   978   0.982E-03
  21 F= -.48661394E+02 E0= -.48655015E+02  d E =-.807863E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.008079  1 .order   -0.008076   -0.008106   -0.008047
 step:   0.0009(harm=  0.0324)  dis= 0.00393  next Energy=   -49.206908 (dE=-0.554E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.486852777684E+02   -0.23884E-01   -0.14744E-01  1414   0.289E+00    0.941E-02
DAV:   2    -0.486852672264E+02    0.10542E-04   -0.15320E-03  1774   0.282E-01    0.574E-02
DAV:   3    -0.486852092122E+02    0.58014E-04   -0.18120E-04  1528   0.107E-01    0.114E-02
DAV:   4    -0.486852102468E+02   -0.10347E-05   -0.18913E-05  1510   0.293E-02    0.696E-03
DAV:   5    -0.486852104722E+02   -0.22531E-06   -0.37935E-07   728   0.527E-03
  22 F= -.48685210E+02 E0= -.48679225E+02  d E =-.318951E-01
 curvature:  -0.06 expect dE=-0.229E+01 dE for cont linesearch -0.225E-01
 ZBRENT: increasing intervall
 opt :   0.0024  next Energy=   -48.730774 (dE=-0.775E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.487307702125E+02   -0.45560E-01   -0.58932E-01  1414   0.578E+00    0.186E-01
DAV:   2    -0.487307406122E+02    0.29600E-04   -0.60482E-03  1768   0.561E-01    0.114E-01
DAV:   3    -0.487305120377E+02    0.22857E-03   -0.71771E-04  1522   0.214E-01    0.221E-02
DAV:   4    -0.487305157585E+02   -0.37208E-05   -0.74987E-05  1540   0.586E-02    0.136E-02
DAV:   5    -0.487305165064E+02   -0.74785E-06   -0.15053E-06   904   0.104E-02
  23 F= -.48730517E+02 E0= -.48725105E+02  d E =-.772011E-01
 curvature:  -0.12 expect dE=-0.503E+01 dE for cont linesearch -0.394E-01
 ZBRENT: increasing intervall
 opt :   0.0052  next Energy=   -48.811270 (dE=-0.158E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.488119872323E+02   -0.81471E-01   -0.23519E+00  1414   0.116E+01    0.371E-01
DAV:   2    -0.488118101802E+02    0.17705E-03   -0.23599E-02  1768   0.111E+00    0.227E-01
DAV:   3    -0.488108776514E+02    0.93253E-03   -0.29707E-03  1546   0.435E-01    0.436E-02
DAV:   4    -0.488108899253E+02   -0.12274E-04   -0.31154E-04  1534   0.120E-01    0.268E-02
DAV:   5    -0.488108926296E+02   -0.27043E-05   -0.65449E-06  1626   0.205E-02    0.343E-03
DAV:   6    -0.488108926062E+02    0.23313E-07   -0.45434E-07   716   0.543E-03
  24 F= -.48810893E+02 E0= -.48806743E+02  d E =-.157577E+00
 curvature:  -0.24 expect dE=-0.121E+02 dE for cont linesearch -0.552E-01
 ZBRENT: increasing intervall
 opt :   0.0109  next Energy=   -48.925042 (dE=-0.272E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.489186654706E+02   -0.10777E+00   -0.93694E+00  1414   0.231E+01    0.703E-01
DAV:   2    -0.489187488934E+02   -0.83423E-04   -0.90744E-02  1746   0.220E+00    0.438E-01
DAV:   3    -0.489152735971E+02    0.34753E-02   -0.11682E-02  1548   0.868E-01    0.867E-02
DAV:   4    -0.489152802749E+02   -0.66779E-05   -0.12260E-03  1578   0.244E-01    0.526E-02
DAV:   5    -0.489152896573E+02   -0.93824E-05   -0.27674E-05  1612   0.400E-02    0.879E-03
DAV:   6    -0.489152898184E+02   -0.16114E-06   -0.19922E-06  1126   0.111E-02
  25 F= -.48915290E+02 E0= -.48910617E+02  d E =-.261974E+00
 curvature:  -0.51 expect dE=-0.327E+02 dE for cont linesearch -0.259E-01
 trial: gam= 0.44785 g(F)=  0.647E+02 g(S)=  0.000E+00 ort = 0.121E+02 (trialstep = 0.237E-02)
 search vector abs. value=  0.648E+03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.490816940982E+02   -0.16640E+00   -0.34861E-01  1408   0.442E+00    0.939E-02
DAV:   2    -0.490819035913E+02   -0.20949E-03   -0.29956E-03  1736   0.382E-01    0.593E-02
DAV:   3    -0.490818700464E+02    0.33545E-04   -0.11717E-04  1536   0.811E-02    0.695E-03
DAV:   4    -0.490818708451E+02   -0.79874E-06   -0.96490E-06  1652   0.213E-02
  26 F= -.49081871E+02 E0= -.49077635E+02  d E =-.166581E+00
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.166581  1 .order   -0.166544   -0.166243   -0.166845
 step:   0.0095(harm=  0.0095)  dis= 0.01769  next Energy=   -49.585076 (dE=-0.670E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.495800461841E+02   -0.49818E+00   -0.31446E+00  1408   0.133E+01    0.288E-01
DAV:   2    -0.495819285970E+02   -0.18824E-02   -0.27009E-02  1736   0.115E+00    0.181E-01
DAV:   3    -0.495816368865E+02    0.29171E-03   -0.10362E-03  1568   0.239E-01    0.218E-02
DAV:   4    -0.495816457449E+02   -0.88585E-05   -0.85232E-05  1682   0.628E-02    0.128E-02
DAV:   5    -0.495816455542E+02    0.19076E-06   -0.19175E-06  1058   0.120E-02
  27 F= -.49581646E+02 E0= -.49578190E+02  d E =-.666356E+00
 curvature:  -0.07 expect dE=-0.417E+01 dE for cont linesearch -0.497E+00
 ZBRENT: increasing intervall
 opt :   0.0237  next Energy=   -50.570177 (dE=-0.165E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.505462596701E+02   -0.96461E+00   -0.12663E+01  1414   0.266E+01    0.609E-01
DAV:   2    -0.505535276003E+02   -0.72679E-02   -0.11102E-01  1734   0.235E+00    0.384E-01
DAV:   3    -0.505521233746E+02    0.14042E-02   -0.44016E-03  1544   0.494E-01    0.508E-02
DAV:   4    -0.505521690969E+02   -0.45722E-04   -0.38118E-04  1674   0.131E-01    0.265E-02
DAV:   5    -0.505521703264E+02   -0.12295E-05   -0.83637E-06  1586   0.241E-02    0.425E-03
DAV:   6    -0.505521700635E+02    0.26284E-06   -0.55108E-07   914   0.580E-03
  28 F= -.50552170E+02 E0= -.50547714E+02  d E =-.163688E+01
 curvature:  -0.13 expect dE=-0.748E+01 dE for cont linesearch -0.887E+00
 ZBRENT: increasing intervall
 opt :   0.0522  next Energy=   -52.330981 (dE=-0.342E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.521868421923E+02   -0.16347E+01   -0.51823E+01  1438   0.536E+01    0.150E+00
DAV:   2    -0.522053061414E+02   -0.18464E-01   -0.53930E-01  1770   0.523E+00    0.892E-01
DAV:   3    -0.521961816161E+02    0.91245E-02   -0.21852E-02  1566   0.110E+00    0.245E-01
DAV:   4    -0.521962478444E+02   -0.66228E-04   -0.25938E-03  1734   0.332E-01    0.794E-02
DAV:   5    -0.521962555817E+02   -0.77373E-05   -0.74155E-05  1590   0.617E-02    0.176E-02
DAV:   6    -0.521962556682E+02   -0.86449E-07   -0.36029E-06  1586   0.147E-02
  29 F= -.52196256E+02 E0= -.52190815E+02  d E =-.328097E+01
 curvature:  -0.26 expect dE=-0.999E+01 dE for cont linesearch -0.921E+00
 ZBRENT: increasing intervall
 opt :   0.1091  next Energy=   -53.850064 (dE=-0.493E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.537240358703E+02   -0.15278E+01   -0.21593E+02  1444   0.108E+02    0.415E+00
DAV:   2    -0.536855563355E+02    0.38480E-01   -0.35021E+00  1784   0.135E+01    0.232E+00
DAV:   3    -0.536001283344E+02    0.85428E-01   -0.19873E-01  1616   0.338E+00    0.823E-01
DAV:   4    -0.536001159469E+02    0.12387E-04   -0.31373E-02  1736   0.113E+00    0.292E-01
DAV:   5    -0.536001622093E+02   -0.46262E-04   -0.85817E-04  1654   0.202E-01    0.482E-02
DAV:   6    -0.536001629121E+02   -0.70281E-06   -0.59892E-05  1714   0.584E-02    0.162E-02
DAV:   7    -0.536001595492E+02    0.33629E-05   -0.10297E-05  1576   0.245E-02    0.270E-03
DAV:   8    -0.536001593940E+02    0.15516E-06   -0.40107E-07   944   0.511E-03
  30 F= -.53600159E+02 E0= -.53593903E+02  d E =-.468487E+01
 curvature:  -0.47 expect dE=-0.358E+01 dE for cont linesearch -0.148E-02
 trial: gam=-0.19031 g(F)=  0.757E+01 g(S)=  0.000E+00 ort =-0.142E+01 (trialstep = 0.237E-01)
 search vector abs. value=  0.316E+02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.537792099925E+02   -0.17905E+00   -0.18754E+00  1420   0.102E+01    0.328E-01
DAV:   2    -0.537789808501E+02    0.22914E-03   -0.19777E-02  1836   0.971E-01    0.192E-01
DAV:   3    -0.537782329185E+02    0.74793E-03   -0.19577E-03  1594   0.329E-01    0.234E-02
DAV:   4    -0.537782420726E+02   -0.91541E-05   -0.21928E-04  1642   0.100E-01    0.152E-02
DAV:   5    -0.537782418022E+02    0.27043E-06   -0.48838E-06  1706   0.159E-02
  31 F= -.53778242E+02 E0= -.53772439E+02  d E =-.178082E+00
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.178082  1 .order   -0.177663   -0.185997   -0.169330
 step:   0.0949(harm=  0.2647)  dis= 0.04042  next Energy=   -54.281653 (dE=-0.681E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.542117816133E+02   -0.43354E+00   -0.16950E+01  1420   0.306E+01    0.904E-01
DAV:   2    -0.542123640284E+02   -0.58242E-03   -0.18262E-01  1814   0.302E+00    0.539E-01
DAV:   3    -0.542055962386E+02    0.67678E-02   -0.16718E-02  1588   0.993E-01    0.593E-02
DAV:   4    -0.542057565803E+02   -0.16034E-03   -0.18802E-03  1696   0.285E-01    0.431E-02
DAV:   5    -0.542057601267E+02   -0.35463E-05   -0.23615E-05  1744   0.369E-02    0.160E-02
DAV:   6    -0.542057611481E+02   -0.10214E-05   -0.21083E-06  1302   0.120E-02    0.221E-03
DAV:   7    -0.542057611506E+02   -0.25511E-08   -0.15805E-07   830   0.330E-03
  32 F= -.54205761E+02 E0= -.54201472E+02  d E =-.605602E+00
 curvature:  -0.27 expect dE=-0.111E+01 dE for cont linesearch -0.213E+00
 ZBRENT: increasing intervall
 opt :   0.2372  next Energy=   -54.615129 (dE=-0.101E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.544433116505E+02   -0.23755E+00   -0.68615E+01  1426   0.616E+01    0.214E+00
DAV:   2    -0.544456006722E+02   -0.22890E-02   -0.79742E-01  1810   0.651E+00    0.127E+00
DAV:   3    -0.544129849307E+02    0.32616E-01   -0.73272E-02  1600   0.211E+00    0.155E-01
DAV:   4    -0.544137345207E+02   -0.74959E-03   -0.87262E-03  1708   0.601E-01    0.102E-01
DAV:   5    -0.544137218602E+02    0.12661E-04   -0.11648E-04  1716   0.841E-02    0.450E-02
DAV:   6    -0.544137259665E+02   -0.41064E-05   -0.13964E-05  1654   0.285E-02    0.704E-03
DAV:   7    -0.544137257238E+02    0.24273E-06   -0.95229E-07   950   0.810E-03
  33 F= -.54413726E+02 E0= -.54408862E+02  d E =-.813566E+00
 curvature:  -0.52 expect dE=-0.301E+00 dE for cont linesearch -0.108E+00
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.1889  next Energy=   -54.475886 (dE=-0.876E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.544660733202E+02   -0.52347E-01   -0.80011E+00  1450   0.212E+01    0.743E-01
DAV:   2    -0.544650616061E+02    0.10117E-02   -0.85941E-02  1834   0.211E+00    0.438E-01
DAV:   3    -0.544614365604E+02    0.36250E-02   -0.78913E-03  1606   0.696E-01    0.534E-02
DAV:   4    -0.544615013814E+02   -0.64821E-04   -0.92561E-04  1666   0.202E-01    0.346E-02
DAV:   5    -0.544615019643E+02   -0.58291E-06   -0.21269E-05  1778   0.346E-02    0.603E-03
DAV:   6    -0.544615016926E+02    0.27169E-06   -0.12610E-06  1106   0.832E-03
  34 F= -.54461502E+02 E0= -.54454624E+02  d E =-.861342E+00
 curvature:  -0.30 expect dE=-0.351E+00 dE for cont linesearch -0.193E-02
 ZBRENT: interpolating
 opt :   0.1961  next Energy=   -54.463142 (dE=-0.863E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.544635521699E+02   -0.20502E-02   -0.17865E-01  1450   0.316E+00    0.118E-01
DAV:   2    -0.544634860919E+02    0.66078E-04   -0.18499E-03  1834   0.311E-01    0.686E-02
DAV:   3    -0.544633953302E+02    0.90762E-04   -0.21796E-04  1624   0.114E-01    0.777E-03
DAV:   4    -0.544633963598E+02   -0.10296E-05   -0.25057E-05  1618   0.342E-02    0.539E-03
DAV:   5    -0.544633963505E+02    0.93364E-08   -0.48844E-07   968   0.549E-03
  35 F= -.54463396E+02 E0= -.54457170E+02  d E =-.863237E+00
 curvature:  -0.25 expect dE=-0.261E+00 dE for cont linesearch -0.346E-04
 trial: gam=-0.17704 g(F)=  0.104E+01 g(S)=  0.000E+00 ort = 0.658E-01 (trialstep = 0.582E-01)
 search vector abs. value=  0.200E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.545175073446E+02   -0.54111E-01   -0.70104E-01  1462   0.628E+00    0.251E-01
DAV:   2    -0.545168726712E+02    0.63467E-03   -0.71256E-03  1778   0.608E-01    0.136E-01
DAV:   3    -0.545165538388E+02    0.31883E-03   -0.81214E-04  1554   0.215E-01    0.307E-02
DAV:   4    -0.545165571403E+02   -0.33016E-05   -0.89067E-05  1710   0.620E-02    0.148E-02
DAV:   5    -0.545165561569E+02    0.98341E-06   -0.24521E-06  1344   0.115E-02
  36 F= -.54516556E+02 E0= -.54509529E+02  d E =-.531598E-01
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.053160  1 .order   -0.053256   -0.059592   -0.046920
 step:   0.2328(harm=  0.2737)  dis= 0.02115  next Energy=   -54.603516 (dE=-0.140E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546106844914E+02   -0.94127E-01   -0.63458E+00  1432   0.189E+01    0.737E-01
DAV:   2    -0.546052556710E+02    0.54288E-02   -0.66972E-02  1824   0.186E+00    0.408E-01
DAV:   3    -0.546022467570E+02    0.30089E-02   -0.75982E-03  1518   0.660E-01    0.919E-02
DAV:   4    -0.546022974978E+02   -0.50741E-04   -0.85841E-04  1708   0.190E-01    0.460E-02
DAV:   5    -0.546022952641E+02    0.22337E-05   -0.20494E-05  1694   0.321E-02    0.579E-03
DAV:   6    -0.546022949804E+02    0.28372E-06   -0.95192E-07   980   0.741E-03
  37 F= -.54602295E+02 E0= -.54596964E+02  d E =-.138899E+00
 curvature:  -0.26 expect dE=-0.250E-01 dE for cont linesearch -0.325E-02
 ZBRENT: extrapolating
 opt :   0.2757  next Energy=   -54.605703 (dE=-0.142E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546058858007E+02   -0.35905E-02   -0.38605E-01  1420   0.465E+00    0.174E-01
DAV:   2    -0.546056123583E+02    0.27344E-03   -0.39109E-03  1832   0.449E-01    0.972E-02
DAV:   3    -0.546054340818E+02    0.17828E-03   -0.45138E-04  1548   0.162E-01    0.200E-02
DAV:   4    -0.546054365110E+02   -0.24292E-05   -0.50584E-05  1702   0.470E-02    0.109E-02
DAV:   5    -0.546054357994E+02    0.71163E-06   -0.11494E-06   972   0.796E-03
  38 F= -.54605436E+02 E0= -.54600181E+02  d E =-.142039E+00
 curvature:  -0.27 expect dE=-0.252E-01 dE for cont linesearch -0.192E-04
 trial: gam= 0.04534 g(F)=  0.934E-01 g(S)=  0.000E+00 ort =-0.119E-01 (trialstep = 0.102E+00)
 search vector abs. value=  0.964E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546148384801E+02   -0.94020E-02   -0.12556E-01  1498   0.258E+00    0.160E-01
DAV:   2    -0.546144530802E+02    0.38540E-03   -0.20987E-03  1758   0.337E-01    0.832E-02
DAV:   3    -0.546143103004E+02    0.14278E-03   -0.40866E-04  1558   0.149E-01    0.144E-02
DAV:   4    -0.546143123565E+02   -0.20561E-05   -0.42135E-05  1660   0.438E-02    0.912E-03
DAV:   5    -0.546143125777E+02   -0.22117E-06   -0.79094E-07   956   0.691E-03
  39 F= -.54614313E+02 E0= -.54609254E+02  d E =-.887678E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.008877  1 .order   -0.008864   -0.009445   -0.008282
 step:   0.4068(harm=  0.8261)  dis= 0.00874  next Energy=   -54.643794 (dE=-0.384E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546393959295E+02   -0.25084E-01   -0.11281E+00  1498   0.774E+00    0.487E-01
DAV:   2    -0.546355126380E+02    0.38833E-02   -0.18885E-02  1766   0.102E+00    0.249E-01
DAV:   3    -0.546341820300E+02    0.13306E-02   -0.38921E-03  1546   0.457E-01    0.444E-02
DAV:   4    -0.546341972197E+02   -0.15190E-04   -0.39642E-04  1654   0.136E-01    0.279E-02
DAV:   5    -0.546341973648E+02   -0.14512E-06   -0.95855E-06  1704   0.233E-02
  40 F= -.54634197E+02 E0= -.54629159E+02  d E =-.287616E-01
 curvature:  -0.29 expect dE=-0.871E-02 dE for cont linesearch -0.788E-02
 ZBRENT: increasing intervall
 opt :   1.0171  next Energy=   -54.647480 (dE=-0.420E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546577548010E+02   -0.23558E-01   -0.45443E+00  1516   0.155E+01    0.912E-01
DAV:   2    -0.546467725043E+02    0.10982E-01   -0.71453E-02  1756   0.196E+00    0.517E-01
DAV:   3    -0.546416079969E+02    0.51645E-02   -0.16815E-02  1558   0.950E-01    0.852E-02
DAV:   4    -0.546415816890E+02    0.26308E-04   -0.18576E-03  1666   0.306E-01    0.609E-02
DAV:   5    -0.546415765581E+02    0.51310E-05   -0.63459E-05  1642   0.625E-02    0.909E-03
DAV:   6    -0.546415748152E+02    0.17429E-05   -0.67790E-06  1668   0.190E-02    0.347E-03
DAV:   7    -0.546415749295E+02   -0.11429E-06   -0.38956E-07   830   0.487E-03
  41 F= -.54641575E+02 E0= -.54635675E+02  d E =-.361391E-01
 curvature:  -0.48 expect dE=-0.162E-01 dE for cont linesearch -0.611E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.7704  next Energy=   -54.645892 (dE=-0.405E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546480214328E+02   -0.64466E-02   -0.73553E-01  1486   0.626E+00    0.393E-01
DAV:   2    -0.546460964124E+02    0.19250E-02   -0.11762E-02  1750   0.796E-01    0.209E-01
DAV:   3    -0.546453182557E+02    0.77816E-03   -0.21987E-03  1570   0.344E-01    0.360E-02
DAV:   4    -0.546453274187E+02   -0.91631E-05   -0.22240E-04  1690   0.101E-01    0.226E-02
DAV:   5    -0.546453260849E+02    0.13339E-05   -0.47729E-06  1620   0.163E-02    0.221E-03
DAV:   6    -0.546453260292E+02    0.55627E-07   -0.30612E-07   854   0.405E-03
  42 F= -.54645326E+02 E0= -.54639557E+02  d E =-.398902E-01
 curvature:  -0.34 expect dE=-0.333E-02 dE for cont linesearch -0.411E-04
 ZBRENT: interpolating
 opt :   0.7923  next Energy=   -54.645363 (dE=-0.399E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546453846567E+02   -0.58572E-04   -0.57919E-03  1498   0.556E-01    0.356E-02
DAV:   2    -0.546453696165E+02    0.15040E-04   -0.91991E-05  1758   0.705E-02    0.188E-02
DAV:   3    -0.546453638928E+02    0.57237E-05   -0.17325E-05  1564   0.305E-02    0.313E-03
DAV:   4    -0.546453639880E+02   -0.95170E-07   -0.17210E-06  1188   0.896E-03
  43 F= -.54645364E+02 E0= -.54639496E+02  d E =-.399282E-01
 curvature:  -0.31 expect dE=-0.323E-02 dE for cont linesearch -0.847E-08
 trial: gam= 0.11823 g(F)=  0.104E-01 g(S)=  0.000E+00 ort = 0.514E-04 (trialstep = 0.240E+00)
 search vector abs. value=  0.118E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546465504798E+02   -0.11866E-02   -0.84716E-02  1522   0.219E+00    0.985E-02
DAV:   2    -0.546464718483E+02    0.78632E-04   -0.11344E-03  1772   0.246E-01    0.571E-02
DAV:   3    -0.546464101534E+02    0.61695E-04   -0.15081E-04  1534   0.981E-02    0.107E-02
DAV:   4    -0.546464109377E+02   -0.78428E-06   -0.17805E-05  1648   0.284E-02    0.643E-03
DAV:   5    -0.546464112911E+02   -0.35343E-06   -0.58314E-07   914   0.629E-03
  44 F= -.54646411E+02 E0= -.54640631E+02  d E =-.104730E-02
 trial-energy change:   -0.001047  1 .order   -0.001031   -0.002506    0.000444
 step:   0.2047(harm=  0.2037)  dis= 0.00134  next Energy=   -54.646444 (dE=-0.108E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546464469389E+02   -0.36001E-04   -0.18141E-03  1510   0.321E-01    0.143E-02
DAV:   2    -0.546464448822E+02    0.20567E-05   -0.24430E-05  1766   0.362E-02    0.834E-03
DAV:   3    -0.546464432122E+02    0.16701E-05   -0.32392E-06  1500   0.144E-02    0.156E-03
DAV:   4    -0.546464432068E+02    0.53421E-08   -0.36727E-07   776   0.420E-03
  45 F= -.54646443E+02 E0= -.54640645E+02  d E =-.107922E-02
 curvature:  -0.11 expect dE=-0.251E-03 dE for cont linesearch -0.203E-08
 trial: gam= 0.20952 g(F)=  0.219E-02 g(S)=  0.000E+00 ort =-0.144E-04 (trialstep = 0.233E+00)
 search vector abs. value=  0.270E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546468771236E+02   -0.43391E-03   -0.14494E-02  1420   0.896E-01    0.325E-02
DAV:   2    -0.546468696050E+02    0.75186E-05   -0.12147E-04  1800   0.785E-02    0.181E-02
DAV:   3    -0.546468641162E+02    0.54888E-05   -0.14394E-05  1570   0.280E-02    0.314E-03
DAV:   4    -0.546468641653E+02   -0.49093E-07   -0.14303E-06  1144   0.818E-03
  46 F= -.54646864E+02 E0= -.54641279E+02  d E =-.420958E-03
 trial-energy change:   -0.000421  1 .order   -0.000421   -0.000508   -0.000334
 step:   0.6795(harm=  0.6795)  dis= 0.00264  next Energy=   -54.647185 (dE=-0.742E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546472041934E+02   -0.34008E-03   -0.53363E-02  1420   0.172E+00    0.600E-02
DAV:   2    -0.546471838650E+02    0.20328E-04   -0.44564E-04  1808   0.150E-01    0.340E-02
DAV:   3    -0.546471654556E+02    0.18409E-04   -0.50711E-05  1570   0.526E-02    0.575E-03
DAV:   4    -0.546471656924E+02   -0.23677E-06   -0.51555E-06  1530   0.154E-02
  47 F= -.54647166E+02 E0= -.54641952E+02  d E =-.722486E-03
 curvature:  -0.42 expect dE=-0.658E-04 dE for cont linesearch -0.139E-05
 trial: gam= 0.11731 g(F)=  0.157E-03 g(S)=  0.000E+00 ort =-0.947E-04 (trialstep = 0.322E+00)
 search vector abs. value=  0.172E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546472003595E+02   -0.34904E-04   -0.20728E-03  1450   0.337E-01    0.169E-02
DAV:   2    -0.546471982619E+02    0.20976E-05   -0.28279E-05  1806   0.387E-02    0.941E-03
DAV:   3    -0.546471968604E+02    0.14014E-05   -0.41004E-06  1540   0.152E-02    0.129E-03
DAV:   4    -0.546471968755E+02   -0.15066E-07   -0.41486E-07   782   0.454E-03
  48 F= -.54647197E+02 E0= -.54641958E+02  d E =-.311831E-04
 trial-energy change:   -0.000031  1 .order   -0.000031   -0.000047   -0.000015
 step:   0.4778(harm=  0.4778)  dis= 0.00047  next Energy=   -54.647200 (dE=-0.348E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546472014551E+02   -0.45947E-05   -0.48391E-04  1474   0.163E-01    0.828E-03
DAV:   2    -0.546472009791E+02    0.47597E-06   -0.65240E-06  1800   0.186E-02
  49 F= -.54647201E+02 E0= -.54641949E+02  d E =-.352868E-04
 curvature:  -0.28 expect dE=-0.209E-04 dE for cont linesearch -0.741E-07
 trial: gam= 0.34953 g(F)=  0.740E-04 g(S)=  0.000E+00 ort = 0.672E-05 (trialstep = 0.353E+00)
 search vector abs. value=  0.997E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546472088985E+02   -0.74434E-05   -0.16978E-03  1636   0.301E-01    0.197E-02
DAV:   2    -0.546472041228E+02    0.47757E-05   -0.28146E-05  1652   0.389E-02    0.108E-02
DAV:   3    -0.546472024839E+02    0.16389E-05   -0.58994E-06  1546   0.181E-02    0.217E-03
DAV:   4    -0.546472025407E+02   -0.56829E-07   -0.56877E-07   818   0.527E-03
  50 F= -.54647203E+02 E0= -.54641926E+02  d E =-.156161E-05
 trial-energy change:   -0.000002  1 .order   -0.000002   -0.000027    0.000023
 step:   0.1923(harm=  0.1923)  dis= 0.00014  next Energy=   -54.647208 (dE=-0.734E-05)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.546472095781E+02   -0.70942E-05   -0.36057E-04  1618   0.138E-01    0.898E-03
DAV:   2    -0.546472082937E+02    0.12843E-05   -0.62508E-06  1664   0.183E-02    0.492E-03
DAV:   3    -0.546472076696E+02    0.62412E-06   -0.12054E-06   866   0.846E-03
  51 F= -.54647208E+02 E0= -.54641942E+02  d E =-.669050E-05
 curvature:  -0.13 expect dE=-0.234E-07 dE for cont linesearch -0.839E-08
 trial: gam= 0.00000 g(F)=  0.186E-06 g(S)=  0.000E+00 ort =-0.258E-05 (trialstep = 0.321E+00)
 search vector abs. value=  0.186E-06
 reached required accuracy - stopping structural energy minimisation
