 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 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       4 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 1 processes available:           |
|     NPAR = 1                                                                |
|     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     0.388230035725E+02    0.38823E+02   -0.93678E+03   384   0.144E+03
DAV:   2    -0.305182455390E+02   -0.69341E+02   -0.62865E+02   556   0.232E+02
DAV:   3    -0.328820814965E+02   -0.23638E+01   -0.23444E+01   504   0.402E+01
DAV:   4    -0.329071060691E+02   -0.25025E-01   -0.25011E-01   476   0.450E+00
DAV:   5    -0.329076855144E+02   -0.57945E-03   -0.57932E-03   508   0.554E-01    0.758E+00
DAV:   6    -0.319779435819E+02    0.92974E+00   -0.67580E-01   432   0.705E+00    0.443E+00
DAV:   7    -0.316827898476E+02    0.29515E+00   -0.75629E-01   476   0.757E+00    0.104E+00
DAV:   8    -0.316848602645E+02   -0.20704E-02   -0.24949E-02   468   0.151E+00    0.876E-02
DAV:   9    -0.316848646074E+02   -0.43429E-05   -0.73971E-04   504   0.262E-01    0.387E-02
DAV:  10    -0.316848914488E+02   -0.26841E-04   -0.56606E-05   456   0.754E-02    0.964E-03
DAV:  11    -0.316848944370E+02   -0.29882E-05   -0.41372E-06   496   0.204E-02    0.464E-03
DAV:  12    -0.316848949579E+02   -0.52089E-06   -0.44334E-07   280   0.763E-03
   1 F= -.31684895E+02 E0= -.31684895E+02  d E =-.316849E+02
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.126E+01 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.126E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.312838075744E+02    0.40109E+00   -0.14786E+02   408   0.115E+02    0.295E+00
DAV:   2    -0.314851282156E+02   -0.20132E+00   -0.30578E+00   500   0.167E+01    0.158E+00
DAV:   3    -0.314391673532E+02    0.45961E-01   -0.76927E-02   460   0.299E+00    0.619E-01
DAV:   4    -0.314357175074E+02    0.34498E-02   -0.22772E-02   508   0.149E+00    0.136E-01
DAV:   5    -0.314358838339E+02   -0.16633E-03   -0.22304E-03   456   0.450E-01    0.481E-02
DAV:   6    -0.314358747681E+02    0.90658E-05   -0.53388E-05   492   0.814E-02    0.191E-02
DAV:   7    -0.314358760473E+02   -0.12792E-05   -0.64966E-06   480   0.261E-02    0.504E-03
DAV:   8    -0.314358762098E+02   -0.16245E-06   -0.87263E-07   300   0.953E-03
   2 F= -.31435876E+02 E0= -.31435876E+02  d E =0.249019E+00
 trial-energy change:    0.249019  1 .order    0.146976   -1.260694    1.554647
 step:   0.3958(harm=  0.4478)  dis= 0.04284  next Energy=   -31.928053 (dE=-0.243E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.319061399625E+02   -0.47026E+00   -0.55312E+01   392   0.710E+01    0.154E+00
DAV:   2    -0.319556173898E+02   -0.49477E-01   -0.94999E-01   516   0.939E+00    0.102E+00
DAV:   3    -0.319358901779E+02    0.19727E-01   -0.37434E-02   456   0.215E+00    0.252E-01
DAV:   4    -0.319363231804E+02   -0.43300E-03   -0.73522E-03   500   0.746E-01    0.103E-01
DAV:   5    -0.319363211242E+02    0.20561E-05   -0.24302E-04   468   0.160E-01    0.238E-02
DAV:   6    -0.319363162388E+02    0.48854E-05   -0.25507E-05   492   0.560E-02    0.448E-03
DAV:   7    -0.319363161191E+02    0.11974E-06   -0.15462E-06   396   0.136E-02
   3 F= -.31936316E+02 E0= -.31936316E+02  d E =-.251421E+00
 curvature:  -0.22 expect dE=-0.569E-01 dE for cont linesearch -0.530E-04
 trial: gam= 0.18945 g(F)=  0.256E+00 g(S)=  0.000E+00 ort = 0.173E-01 (trialstep = 0.879E+00)
 search vector abs. value=  0.308E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320250403267E+02   -0.88724E-01   -0.25561E+01   384   0.483E+01    0.104E+00
DAV:   2    -0.320465734540E+02   -0.21533E-01   -0.37065E-01   508   0.580E+00    0.625E-01
DAV:   3    -0.320393873286E+02    0.71861E-02   -0.22347E-02   448   0.158E+00    0.948E-02
DAV:   4    -0.320395717992E+02   -0.18447E-03   -0.22520E-03   500   0.450E-01    0.643E-02
DAV:   5    -0.320395799282E+02   -0.81290E-05   -0.46740E-05   492   0.745E-02    0.109E-02
DAV:   6    -0.320395815944E+02   -0.16661E-05   -0.69249E-06   488   0.241E-02    0.291E-03
DAV:   7    -0.320395815878E+02    0.65914E-08   -0.27935E-07   276   0.577E-03
   4 F= -.32039582E+02 E0= -.32039582E+02  d E =-.103265E+00
 trial-energy change:   -0.103265  1 .order   -0.112730   -0.228122    0.002661
 step:   0.8658(harm=  0.8690)  dis= 0.04099  next Energy=   -32.039602 (dE=-0.103E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320396001532E+02   -0.18559E-04   -0.59334E-03   384   0.739E-01    0.155E-02
DAV:   2    -0.320396027944E+02   -0.26412E-05   -0.75623E-05   516   0.814E-02    0.983E-03
DAV:   3    -0.320396006359E+02    0.21585E-05   -0.56774E-06   436   0.252E-02    0.156E-03
DAV:   4    -0.320396006468E+02   -0.10931E-07   -0.58412E-07   240   0.775E-03
   5 F= -.32039601E+02 E0= -.32039601E+02  d E =-.103285E+00
 curvature:  -0.46 expect dE=-0.372E-01 dE for cont linesearch -0.113E-07
 trial: gam= 0.41068 g(F)=  0.803E-01 g(S)=  0.000E+00 ort = 0.868E-04 (trialstep = 0.876E+00)
 search vector abs. value=  0.132E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320406055784E+02   -0.10049E-02   -0.10822E+01   384   0.315E+01    0.564E-01
DAV:   2    -0.320480819222E+02   -0.74763E-02   -0.11977E-01   504   0.331E+00    0.355E-01
DAV:   3    -0.320459807005E+02    0.21012E-02   -0.70243E-03   456   0.897E-01    0.507E-02
DAV:   4    -0.320459956435E+02   -0.14943E-04   -0.76880E-04   496   0.266E-01    0.395E-02
DAV:   5    -0.320459985274E+02   -0.28838E-05   -0.22780E-05   508   0.519E-02    0.476E-03
DAV:   6    -0.320459980464E+02    0.48101E-06   -0.36580E-06   464   0.178E-02
   6 F= -.32045998E+02 E0= -.32045998E+02  d E =-.639740E-02
 trial-energy change:   -0.006397  1 .order   -0.008038   -0.070451    0.054374
 step:   0.4775(harm=  0.4947)  dis= 0.01400  next Energy=   -32.058527 (dE=-0.189E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320576726793E+02   -0.11674E-01   -0.22552E+00   384   0.144E+01    0.254E-01
DAV:   2    -0.320589510848E+02   -0.12784E-02   -0.24079E-02   508   0.147E+00    0.169E-01
DAV:   3    -0.320584625518E+02    0.48853E-03   -0.12941E-03   452   0.389E-01    0.261E-02
DAV:   4    -0.320584777028E+02   -0.15151E-04   -0.16049E-04   500   0.116E-01    0.200E-02
DAV:   5    -0.320584775394E+02    0.16342E-06   -0.34286E-06   472   0.211E-02
   7 F= -.32058478E+02 E0= -.32058478E+02  d E =-.188769E-01
 curvature:  -0.41 expect dE=-0.906E-02 dE for cont linesearch -0.264E-08
 trial: gam= 0.53863 g(F)=  0.223E-01 g(S)=  0.000E+00 ort =-0.293E-04 (trialstep = 0.797E+00)
 search vector abs. value=  0.607E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320692481709E+02   -0.10770E-01   -0.40502E+00   384   0.192E+01    0.356E-01
DAV:   2    -0.320716561537E+02   -0.24080E-02   -0.42135E-02   496   0.193E+00    0.231E-01
DAV:   3    -0.320708654063E+02    0.79075E-03   -0.29502E-03   448   0.576E-01    0.384E-02
DAV:   4    -0.320708547002E+02    0.10706E-04   -0.31757E-04   488   0.173E-01    0.279E-02
DAV:   5    -0.320708585398E+02   -0.38397E-05   -0.84875E-06   496   0.317E-02    0.476E-03
DAV:   6    -0.320708579681E+02    0.57174E-06   -0.99456E-07   316   0.105E-02
   8 F= -.32070858E+02 E0= -.32070858E+02  d E =-.123804E-01
 trial-energy change:   -0.012380  1 .order   -0.012222   -0.017741   -0.006703
 step:   1.2239(harm=  1.2805)  dis= 0.02092  next Energy=   -32.072680 (dE=-0.142E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320722537485E+02   -0.13952E-02   -0.11645E+00   384   0.103E+01    0.194E-01
DAV:   2    -0.320727945722E+02   -0.54082E-03   -0.11552E-02   508   0.101E+00    0.127E-01
DAV:   3    -0.320725429376E+02    0.25163E-03   -0.88282E-04   444   0.316E-01    0.208E-02
DAV:   4    -0.320725416387E+02    0.12989E-05   -0.99395E-05   488   0.963E-02    0.158E-02
DAV:   5    -0.320725436513E+02   -0.20125E-05   -0.24279E-06   460   0.174E-02    0.243E-03
DAV:   6    -0.320725434981E+02    0.15319E-06   -0.20458E-07   276   0.473E-03
   9 F= -.32072543E+02 E0= -.32072542E+02  d E =-.140660E-01
 curvature:  -1.72 expect dE=-0.864E-01 dE for cont linesearch -0.202E-04
 trial: gam= 2.77150 g(F)=  0.502E-01 g(S)=  0.000E+00 ort =-0.844E-03 (trialstep = 0.105E+00)
 search vector abs. value=  0.511E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320769621195E+02   -0.44185E-02   -0.55868E-01   384   0.715E+00    0.126E-01
DAV:   2    -0.320771796911E+02   -0.21757E-03   -0.46311E-03   504   0.619E-01    0.836E-02
DAV:   3    -0.320770884115E+02    0.91280E-04   -0.35023E-04   460   0.190E-01    0.148E-02
DAV:   4    -0.320770869674E+02    0.14441E-05   -0.31245E-05   488   0.555E-02    0.104E-02
DAV:   5    -0.320770881645E+02   -0.11971E-05   -0.90730E-07   300   0.112E-02    0.155E-03
DAV:   6    -0.320770881193E+02    0.45206E-07   -0.91504E-08   240   0.286E-03
  10 F= -.32077088E+02 E0= -.32077079E+02  d E =-.454462E-02
 trial-energy change:   -0.004545  1 .order   -0.004522   -0.005012   -0.004031
 step:   0.3875(harm=  0.5348)  dis= 0.02361  next Energy=   -32.082993 (dE=-0.104E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.320847929745E+02   -0.77048E-02   -0.40499E+00   384   0.193E+01    0.347E-01
DAV:   2    -0.320861636974E+02   -0.13707E-02   -0.33029E-02   504   0.167E+00    0.227E-01
DAV:   3    -0.320854190840E+02    0.74461E-03   -0.28149E-03   472   0.536E-01    0.422E-02
DAV:   4    -0.320854021538E+02    0.16930E-04   -0.24681E-04   480   0.155E-01    0.283E-02
DAV:   5    -0.320854080247E+02   -0.58710E-05   -0.83086E-06   480   0.320E-02    0.410E-03
DAV:   6    -0.320854077914E+02    0.23330E-06   -0.39845E-07   296   0.650E-03
  11 F= -.32085408E+02 E0= -.32083355E+02  d E =-.128643E-01
 curvature:  -2.52 expect dE=-0.119E+00 dE for cont linesearch -0.105E-01
 ZBRENT: increasing intervall
 opt :   0.9533  next Energy=   -32.115841 (dE=-0.433E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322138829329E+02   -0.12847E+00   -0.15916E+01   384   0.383E+01    0.768E-01
DAV:   2    -0.322161254409E+02   -0.22425E-02   -0.12590E-01   504   0.331E+00    0.483E-01
DAV:   3    -0.322121610740E+02    0.39644E-02   -0.14437E-02   460   0.118E+00    0.938E-02
DAV:   4    -0.322121387321E+02    0.22342E-04   -0.11968E-03   496   0.329E-01    0.619E-02
DAV:   5    -0.322121669745E+02   -0.28242E-04   -0.54343E-05   472   0.787E-02    0.623E-03
DAV:   6    -0.322121674266E+02   -0.45211E-06   -0.25367E-06   476   0.150E-02
  12 F= -.32212167E+02 E0= -.32209444E+02  d E =-.139624E+00
 curvature:  -7.30 expect dE=-0.183E+01 dE for cont linesearch -0.948E+00
 ZBRENT: increasing intervall
 opt :   2.0848  next Energy=   -32.743056 (dE=-0.671E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322273718478E+02   -0.15205E-01   -0.61262E+01   384   0.753E+01    0.135E+00
DAV:   2    -0.322675929788E+02   -0.40221E-01   -0.61278E-01   500   0.709E+00    0.875E-01
DAV:   3    -0.322557963694E+02    0.11797E-01   -0.21608E-02   464   0.144E+00    0.206E-01
DAV:   4    -0.322560012187E+02   -0.20485E-03   -0.28372E-03   496   0.475E-01    0.753E-02
DAV:   5    -0.322560719175E+02   -0.70699E-04   -0.18952E-04   460   0.132E-01    0.188E-02
DAV:   6    -0.322560646645E+02    0.72531E-05   -0.19238E-05   492   0.439E-02    0.548E-03
DAV:   7    -0.322560651144E+02   -0.44992E-06   -0.84259E-07   308   0.987E-03
  13 F= -.32256065E+02 E0= -.32252009E+02  d E =-.183522E+00
 curvature:  -4.09 expect dE=-0.493E+01 dE for cont linesearch -0.148E+00
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   1.6940  next Energy=   -32.282628 (dE=-0.210E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322936860884E+02   -0.37621E-01   -0.74496E+00   384   0.263E+01    0.432E-01
DAV:   2    -0.322957755823E+02   -0.20895E-02   -0.48872E-02   492   0.200E+00    0.289E-01
DAV:   3    -0.322947725760E+02    0.10030E-02   -0.22947E-03   472   0.484E-01    0.473E-02
DAV:   4    -0.322948139422E+02   -0.41366E-04   -0.26143E-04   500   0.135E-01    0.289E-02
DAV:   5    -0.322948220258E+02   -0.80836E-05   -0.74813E-06   500   0.315E-02    0.344E-03
DAV:   6    -0.322948218995E+02    0.12634E-06   -0.68077E-07   324   0.878E-03
  14 F= -.32294822E+02 E0= -.32293934E+02  d E =-.222278E+00
 curvature:  -0.74 expect dE=-0.423E+00 dE for cont linesearch -0.209E-02
 ZBRENT: interpolating
 opt :   1.5612  next Energy=   -32.297681 (dE=-0.225E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322963977716E+02   -0.15757E-02   -0.86497E-01   384   0.896E+00    0.154E-01
DAV:   2    -0.322965692473E+02   -0.17148E-03   -0.53259E-03   512   0.661E-01    0.102E-01
DAV:   3    -0.322964322252E+02    0.13702E-03   -0.37288E-04   480   0.191E-01    0.145E-02
DAV:   4    -0.322964327584E+02   -0.53320E-06   -0.39113E-05   484   0.569E-02    0.984E-03
DAV:   5    -0.322964333029E+02   -0.54444E-06   -0.87967E-07   352   0.109E-02
  15 F= -.32296433E+02 E0= -.32295707E+02  d E =-.223890E+00
 curvature:  -1.00 expect dE=-0.439E+00 dE for cont linesearch -0.400E-03
 ZBRENT: interpolating
 opt :   1.5974  next Energy=   -32.296691 (dE=-0.224E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322966838917E+02   -0.25113E-03   -0.64193E-02   384   0.244E+00    0.422E-02
DAV:   2    -0.322966973076E+02   -0.13416E-04   -0.39135E-04   512   0.180E-01    0.280E-02
DAV:   3    -0.322966878857E+02    0.94219E-05   -0.31590E-05   476   0.552E-02    0.454E-03
DAV:   4    -0.322966876082E+02    0.27751E-06   -0.33960E-06   468   0.173E-02
  16 F= -.32296688E+02 E0= -.32295947E+02  d E =-.224144E+00
 curvature:  -0.65 expect dE=-0.305E+00 dE for cont linesearch -0.892E-07
 trial: gam= 7.89789 g(F)=  0.470E+00 g(S)=  0.000E+00 ort =-0.265E-03 (trialstep = 0.637E-02)
 search vector abs. value=  0.324E+02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322992604117E+02   -0.25725E-02   -0.12481E-01   384   0.339E+00    0.571E-02
DAV:   2    -0.322992837825E+02   -0.23371E-04   -0.69584E-04   496   0.238E-01    0.380E-02
DAV:   3    -0.322992671981E+02    0.16584E-04   -0.55427E-05   456   0.726E-02    0.622E-03
DAV:   4    -0.322992666938E+02    0.50430E-06   -0.61124E-06   496   0.230E-02
  17 F= -.32299267E+02 E0= -.32298441E+02  d E =-.257909E-02
 trial-energy change:   -0.002579  1 .order   -0.002579   -0.002983   -0.002175
 step:   0.0235(harm=  0.0235)  dis= 0.01197  next Energy=   -32.302195 (dE=-0.551E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323023367559E+02   -0.30696E-02   -0.90321E-01   384   0.913E+00    0.152E-01
DAV:   2    -0.323025171464E+02   -0.18039E-03   -0.50370E-03   492   0.640E-01    0.101E-01
DAV:   3    -0.323023970771E+02    0.12007E-03   -0.40498E-04   456   0.196E-01    0.175E-02
DAV:   4    -0.323023925302E+02    0.45469E-05   -0.45139E-05   496   0.625E-02    0.867E-03
DAV:   5    -0.323023939289E+02   -0.13987E-05   -0.11879E-06   336   0.125E-02    0.128E-03
DAV:   6    -0.323023940280E+02   -0.99112E-07   -0.12398E-07   320   0.358E-03
  18 F= -.32302394E+02 E0= -.32301062E+02  d E =-.570642E-02
 curvature:  -0.81 expect dE=-0.431E+00 dE for cont linesearch -0.255E-04
 trial: gam= 0.07790 g(F)=  0.531E+00 g(S)=  0.000E+00 ort = 0.319E-01 (trialstep = 0.980E-02)
 search vector abs. value=  0.732E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323074673153E+02   -0.50734E-02   -0.86473E-03   444   0.909E-01    0.234E-02
DAV:   2    -0.323074675792E+02   -0.26393E-06   -0.11132E-04   488   0.101E-01    0.143E-02
DAV:   3    -0.323074623621E+02    0.52171E-05   -0.12086E-05   484   0.387E-02    0.150E-03
DAV:   4    -0.323074624551E+02   -0.92994E-07   -0.15642E-06   408   0.113E-02
  19 F= -.32307462E+02 E0= -.32306057E+02  d E =-.506843E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.005068  1 .order   -0.005069   -0.005225   -0.004913
 step:   0.0392(harm=  0.1644)  dis= 0.00233  next Energy=   -32.346214 (dE=-0.438E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323208515520E+02   -0.13389E-01   -0.77735E-02   444   0.272E+00    0.700E-02
DAV:   2    -0.323208560256E+02   -0.44736E-05   -0.10006E-03   484   0.302E-01    0.428E-02
DAV:   3    -0.323208111377E+02    0.44888E-04   -0.10846E-04   484   0.116E-01    0.455E-03
DAV:   4    -0.323208118729E+02   -0.73516E-06   -0.14032E-05   460   0.339E-02    0.377E-03
DAV:   5    -0.323208117998E+02    0.73081E-07   -0.16786E-07   284   0.422E-03
  20 F= -.32320812E+02 E0= -.32319167E+02  d E =-.184178E-01
 curvature:  -0.04 expect dE=-0.119E-01 dE for cont linesearch -0.880E-02
 ZBRENT: increasing intervall
 opt :   0.0980  next Energy=   -32.339210 (dE=-0.368E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323394717986E+02   -0.18660E-01   -0.30995E-01   448   0.544E+00    0.138E-01
DAV:   2    -0.323394924093E+02   -0.20611E-04   -0.39687E-03   492   0.602E-01    0.845E-02
DAV:   3    -0.323393175918E+02    0.17482E-03   -0.42996E-04   484   0.231E-01    0.921E-03
DAV:   4    -0.323393202295E+02   -0.26377E-05   -0.55724E-05   476   0.679E-02    0.748E-03
DAV:   5    -0.323393200817E+02    0.14773E-06   -0.68561E-07   300   0.849E-03
  21 F= -.32339320E+02 E0= -.32337128E+02  d E =-.369261E-01
 curvature:  -0.08 expect dE=-0.763E-02 dE for cont linesearch -0.555E-02
 ZBRENT: increasing intervall
 opt :   0.2156  next Energy=   -32.344042 (dE=-0.416E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323455489023E+02   -0.62287E-02   -0.12321E+00   444   0.108E+01    0.270E-01
DAV:   2    -0.323456556649E+02   -0.10676E-03   -0.15746E-02   484   0.119E+00    0.166E-01
DAV:   3    -0.323449818527E+02    0.67381E-03   -0.16998E-03   484   0.459E-01    0.191E-02
DAV:   4    -0.323449903565E+02   -0.85039E-05   -0.22094E-04   492   0.137E-01    0.151E-02
DAV:   5    -0.323449901512E+02    0.20530E-06   -0.32554E-06   468   0.176E-02
  22 F= -.32344990E+02 E0= -.32341549E+02  d E =-.425961E-01
 curvature:  -0.07 expect dE=-0.412E-02 dE for cont linesearch -0.142E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.1740  next Energy=   -32.347541 (dE=-0.451E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323476948718E+02   -0.27045E-02   -0.15386E-01   440   0.382E+00    0.959E-02
DAV:   2    -0.323477003239E+02   -0.54520E-05   -0.18961E-03   492   0.417E-01    0.582E-02
DAV:   3    -0.323476170698E+02    0.83254E-04   -0.19862E-04   480   0.157E-01    0.605E-03
DAV:   4    -0.323476187751E+02   -0.17054E-05   -0.26216E-05   488   0.456E-02    0.529E-03
DAV:   5    -0.323476187872E+02   -0.12073E-07   -0.29317E-07   288   0.575E-03
  23 F= -.32347619E+02 E0= -.32344624E+02  d E =-.452248E-01
 curvature:  -0.12 expect dE=-0.202E-02 dE for cont linesearch -0.170E-05
 trial: gam= 0.05912 g(F)=  0.162E-01 g(S)=  0.000E+00 ort =-0.316E-02 (trialstep = 0.426E-01)
 search vector abs. value=  0.184E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323482676044E+02   -0.64883E-03   -0.47273E-03   432   0.655E-01    0.218E-02
DAV:   2    -0.323482606715E+02    0.69329E-05   -0.74509E-05   496   0.896E-02    0.122E-02
DAV:   3    -0.323482558014E+02    0.48701E-05   -0.15242E-05   480   0.422E-02    0.160E-03
DAV:   4    -0.323482559022E+02   -0.10087E-06   -0.20853E-06   372   0.137E-02
  24 F= -.32348256E+02 E0= -.32345294E+02  d E =-.637115E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000637  1 .order   -0.000637   -0.000684   -0.000590
 step:   0.1706(harm=  0.3083)  dis= 0.00252  next Energy=   -32.350093 (dE=-0.247E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323497166460E+02   -0.14608E-02   -0.42612E-02   432   0.197E+00    0.657E-02
DAV:   2    -0.323496539645E+02    0.62681E-04   -0.67740E-04   492   0.270E-01    0.368E-02
DAV:   3    -0.323496098310E+02    0.44134E-04   -0.13856E-04   480   0.127E-01    0.485E-03
DAV:   4    -0.323496107399E+02   -0.90891E-06   -0.19108E-05   456   0.413E-02    0.386E-03
DAV:   5    -0.323496107943E+02   -0.54429E-07   -0.23415E-07   264   0.518E-03
  25 F= -.32349611E+02 E0= -.32346725E+02  d E =-.199201E-02
 curvature:  -0.13 expect dE=-0.599E-03 dE for cont linesearch -0.380E-03
 ZBRENT: increasing intervall
 opt :   0.4264  next Energy=   -32.349835 (dE=-0.222E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323503508122E+02   -0.74007E-03   -0.17049E-01   432   0.393E+00    0.132E-01
DAV:   2    -0.323500888504E+02    0.26196E-03   -0.27141E-03   496   0.541E-01    0.739E-02
DAV:   3    -0.323499093183E+02    0.17953E-03   -0.56496E-04   476   0.257E-01    0.976E-03
DAV:   4    -0.323499130188E+02   -0.37005E-05   -0.77738E-05   456   0.834E-02    0.776E-03
DAV:   5    -0.323499132638E+02   -0.24505E-06   -0.10017E-06   392   0.106E-02
  26 F= -.32349913E+02 E0= -.32347062E+02  d E =-.229448E-02
 curvature:  -0.08 expect dE=-0.685E-03 dE for cont linesearch -0.988E-04
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.3242  next Energy=   -32.350163 (dE=-0.254E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323502371629E+02   -0.32414E-03   -0.27057E-02   432   0.157E+00    0.530E-02
DAV:   2    -0.323501943558E+02    0.42807E-04   -0.42763E-04   496   0.215E-01    0.295E-02
DAV:   3    -0.323501655637E+02    0.28792E-04   -0.90050E-05   468   0.103E-01    0.387E-03
DAV:   4    -0.323501661528E+02   -0.58912E-06   -0.12323E-05   452   0.331E-02    0.315E-03
DAV:   5    -0.323501661628E+02   -0.10033E-07   -0.14396E-07   236   0.403E-03
  27 F= -.32350166E+02 E0= -.32347322E+02  d E =-.254738E-02
 curvature:  -0.19 expect dE=-0.821E-03 dE for cont linesearch -0.555E-07
 trial: gam= 0.26034 g(F)=  0.427E-02 g(S)=  0.000E+00 ort =-0.729E-04 (trialstep = 0.990E-01)
 search vector abs. value=  0.548E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323505489903E+02   -0.38284E-03   -0.55528E-03   396   0.723E-01    0.144E-02
DAV:   2    -0.323505503569E+02   -0.13666E-05   -0.47739E-05   528   0.649E-02    0.908E-03
DAV:   3    -0.323505490754E+02    0.12815E-05   -0.44789E-06   476   0.224E-02    0.138E-03
DAV:   4    -0.323505490561E+02    0.19254E-07   -0.51616E-07   284   0.687E-03
  28 F= -.32350549E+02 E0= -.32347705E+02  d E =-.382893E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000383  1 .order   -0.000382   -0.000420   -0.000345
 step:   0.3958(harm=  0.5487)  dis= 0.00219  next Energy=   -32.351331 (dE=-0.117E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323512496942E+02   -0.70062E-03   -0.50020E-02   400   0.217E+00    0.434E-02
DAV:   2    -0.323512607419E+02   -0.11048E-04   -0.43052E-04   528   0.195E-01    0.273E-02
DAV:   3    -0.323512477794E+02    0.12963E-04   -0.40676E-05   480   0.675E-02    0.417E-03
DAV:   4    -0.323512477027E+02    0.76700E-07   -0.49601E-06   488   0.207E-02
  29 F= -.32351248E+02 E0= -.32348387E+02  d E =-.108154E-02
 curvature:  -0.31 expect dE=-0.162E-02 dE for cont linesearch -0.841E-04
 ZBRENT: increasing intervall
 opt :   0.9896  next Energy=   -32.350621 (dE=-0.455E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323506581668E+02    0.58961E-03   -0.20014E-01   400   0.434E+00    0.870E-02
DAV:   2    -0.323507009418E+02   -0.42775E-04   -0.17307E-03   528   0.392E-01    0.547E-02
DAV:   3    -0.323506472814E+02    0.53660E-04   -0.16468E-04   480   0.136E-01    0.835E-03
DAV:   4    -0.323506471246E+02    0.15685E-06   -0.20163E-05   488   0.416E-02    0.521E-03
DAV:   5    -0.323506475761E+02   -0.45150E-06   -0.44576E-07   328   0.755E-03
  30 F= -.32350648E+02 E0= -.32347667E+02  d E =-.481413E-03
 curvature:   2.33 expect dE= 0.815E-01 dE for cont linesearch  0.443E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.5580  next Energy=   -32.351346 (dE=-0.118E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323513562852E+02   -0.70916E-03   -0.10575E-01   396   0.316E+00    0.632E-02
DAV:   2    -0.323513767293E+02   -0.20444E-04   -0.91851E-04   524   0.285E-01    0.398E-02
DAV:   3    -0.323513463750E+02    0.30354E-04   -0.86431E-05   480   0.988E-02    0.601E-03
DAV:   4    -0.323513464045E+02   -0.29503E-07   -0.10641E-05   488   0.302E-02    0.381E-03
DAV:   5    -0.323513463818E+02    0.22649E-07   -0.23377E-07   288   0.548E-03
  31 F= -.32351346E+02 E0= -.32348466E+02  d E =-.118022E-02
 curvature:  -0.05 expect dE=-0.508E-03 dE for cont linesearch -0.427E-09
 trial: gam= 2.35484 g(F)=  0.983E-02 g(S)=  0.000E+00 ort =-0.673E-05 (trialstep = 0.260E-01)
 search vector abs. value=  0.402E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323516005595E+02   -0.25416E-03   -0.25793E-03   384   0.487E-01    0.786E-03
DAV:   2    -0.323516010243E+02   -0.46486E-06   -0.13804E-05   492   0.340E-02    0.513E-03
DAV:   3    -0.323516007545E+02    0.26985E-06   -0.11192E-06   348   0.110E-02
  32 F= -.32351601E+02 E0= -.32348672E+02  d E =-.254373E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000254  1 .order   -0.000254   -0.000255   -0.000253
 step:   0.1040(harm=  2.4560)  dis= 0.00185  next Energy=   -32.363398 (dE=-0.121E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323523538942E+02   -0.75287E-03   -0.23272E-02   384   0.146E+00    0.238E-02
DAV:   2    -0.323523580600E+02   -0.41658E-05   -0.12554E-04   500   0.103E-01    0.156E-02
DAV:   3    -0.323523554034E+02    0.26566E-05   -0.11191E-05   484   0.337E-02    0.271E-03
DAV:   4    -0.323523553270E+02    0.76442E-07   -0.13367E-06   388   0.109E-02
  33 F= -.32352355E+02 E0= -.32349276E+02  d E =-.100895E-02
 curvature:  -0.32 expect dE=-0.293E-02 dE for cont linesearch -0.728E-03
 ZBRENT: increasing intervall
 opt :   0.2601  next Energy=   -32.353836 (dE=-0.249E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323538525995E+02   -0.14972E-02   -0.92901E-02   384   0.292E+00    0.470E-02
DAV:   2    -0.323538687772E+02   -0.16178E-04   -0.50192E-04   500   0.205E-01    0.309E-02
DAV:   3    -0.323538575480E+02    0.11229E-04   -0.44648E-05   484   0.674E-02    0.542E-03
DAV:   4    -0.323538572609E+02    0.28708E-06   -0.54685E-06   476   0.218E-02
  34 F= -.32353857E+02 E0= -.32350460E+02  d E =-.251088E-02
 curvature:  -0.65 expect dE=-0.604E-02 dE for cont linesearch -0.151E-02
 ZBRENT: increasing intervall
 opt :   0.5722  next Energy=   -32.356910 (dE=-0.556E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323570556074E+02   -0.31981E-02   -0.37132E-01   384   0.585E+00    0.928E-02
DAV:   2    -0.323571272528E+02   -0.71645E-04   -0.20089E-03   496   0.410E-01    0.609E-02
DAV:   3    -0.323570846925E+02    0.42560E-04   -0.17519E-04   488   0.134E-01    0.110E-02
DAV:   4    -0.323570835172E+02    0.11753E-05   -0.21504E-05   484   0.432E-02    0.627E-03
DAV:   5    -0.323570844281E+02   -0.91095E-06   -0.90588E-07   336   0.111E-02
  35 F= -.32357084E+02 E0= -.32353064E+02  d E =-.573805E-02
 curvature:  -1.31 expect dE=-0.174E-01 dE for cont linesearch -0.410E-02
 ZBRENT: increasing intervall
 opt :   1.1965  next Energy=   -32.365048 (dE=-0.137E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323657642414E+02   -0.86807E-02   -0.14840E+00   384   0.117E+01    0.181E-01
DAV:   2    -0.323661118098E+02   -0.34757E-03   -0.81284E-03   492   0.822E-01    0.120E-01
DAV:   3    -0.323659586703E+02    0.15314E-03   -0.65730E-04   484   0.260E-01    0.221E-02
DAV:   4    -0.323659546335E+02    0.40368E-05   -0.80215E-05   484   0.829E-02    0.126E-02
DAV:   5    -0.323659580844E+02   -0.34509E-05   -0.41231E-06   488   0.229E-02    0.180E-03
DAV:   6    -0.323659580972E+02   -0.12836E-07   -0.24553E-07   304   0.469E-03
  36 F= -.32365958E+02 E0= -.32361593E+02  d E =-.146117E-01
 curvature:  -2.54 expect dE=-0.777E-01 dE for cont linesearch -0.196E-01
 ZBRENT: increasing intervall
 opt :   2.4451  next Energy=   -32.395868 (dE=-0.445E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.323937227668E+02   -0.27765E-01   -0.59277E+00   384   0.234E+01    0.351E-01
DAV:   2    -0.323955504148E+02   -0.18276E-02   -0.34525E-02   488   0.168E+00    0.234E-01
DAV:   3    -0.323949967201E+02    0.55369E-03   -0.20228E-03   476   0.459E-01    0.379E-02
DAV:   4    -0.323950125082E+02   -0.15788E-04   -0.24052E-04   488   0.137E-01    0.249E-02
DAV:   5    -0.323950255051E+02   -0.12997E-04   -0.14083E-05   476   0.426E-02    0.342E-03
DAV:   6    -0.323950257972E+02   -0.29210E-06   -0.10749E-06   372   0.103E-02
  37 F= -.32395026E+02 E0= -.32391742E+02  d E =-.436794E-01
 curvature:  -3.88 expect dE=-0.234E+00 dE for cont linesearch -0.820E-01
 ZBRENT: increasing intervall
 opt :   4.9421  next Energy=   -32.496576 (dE=-0.145E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.324950210756E+02   -0.99996E-01   -0.23707E+01   384   0.466E+01    0.671E-01
DAV:   2    -0.325067824163E+02   -0.11761E-01   -0.17263E-01   500   0.370E+00    0.470E-01
DAV:   3    -0.325048863563E+02    0.18961E-02   -0.42804E-03   484   0.678E-01    0.142E-01
DAV:   4    -0.325050363504E+02   -0.14999E-03   -0.85720E-04   496   0.256E-01    0.506E-02
DAV:   5    -0.325050717497E+02   -0.35399E-04   -0.60411E-05   484   0.824E-02    0.875E-03
DAV:   6    -0.325050692746E+02    0.24751E-05   -0.63900E-06   496   0.268E-02    0.290E-03
DAV:   7    -0.325050693488E+02   -0.74230E-07   -0.42635E-07   312   0.662E-03
  38 F= -.32505069E+02 E0= -.32502778E+02  d E =-.153723E+00
 curvature:  -4.81 expect dE=-0.252E+00 dE for cont linesearch -0.140E+00
 ZBRENT: increasing intervall
 opt :   9.9363  next Energy=   -32.701286 (dE=-0.350E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.327112189435E+02   -0.20615E+00   -0.95608E+01   384   0.927E+01    0.191E+00
DAV:   2    -0.327718870598E+02   -0.60668E-01   -0.12820E+00   508   0.101E+01    0.128E+00
DAV:   3    -0.327549687120E+02    0.16918E-01   -0.25386E-02   456   0.160E+00    0.634E-01
DAV:   4    -0.327528773097E+02    0.20914E-02   -0.89897E-03   500   0.909E-01    0.129E-01
DAV:   5    -0.327530223674E+02   -0.14506E-03   -0.82764E-04   444   0.265E-01    0.396E-02
DAV:   6    -0.327530328271E+02   -0.10460E-04   -0.12880E-05   508   0.421E-02    0.100E-02
DAV:   7    -0.327530325844E+02    0.24275E-06   -0.66415E-07   316   0.855E-03
  39 F= -.32753033E+02 E0= -.32753032E+02  d E =-.401686E+00
 curvature:  -6.74 expect dE=-0.168E+01 dE for cont linesearch -0.148E+01
 ZBRENT: increasing intervall
 opt :  19.9246  next Energy=   -34.290181 (dE=-0.194E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.311643691579E+02    0.15887E+01   -0.39230E+02   384   0.182E+02    0.654E+00
DAV:   2    -0.318675576391E+02   -0.70319E+00   -0.92799E+00   512   0.296E+01    0.382E+00
DAV:   3    -0.318340848237E+02    0.33473E-01   -0.11041E-01   452   0.327E+00    0.268E+00
DAV:   4    -0.318115645507E+02    0.22520E-01   -0.66118E-02   488   0.275E+00    0.310E-01
DAV:   5    -0.318128303203E+02   -0.12658E-02   -0.11623E-02   460   0.919E-01    0.129E-01
DAV:   6    -0.318128419570E+02   -0.11637E-04   -0.21805E-04   480   0.171E-01    0.335E-02
DAV:   7    -0.318128455183E+02   -0.35613E-05   -0.42070E-05   452   0.655E-02    0.168E-02
DAV:   8    -0.318128453279E+02    0.19036E-06   -0.14961E-06   364   0.132E-02
  40 F= -.31812845E+02 E0= -.31812845E+02  d E =0.538501E+00
 curvature:  -6.98 expect dE=-0.452E+02 dE for cont linesearch -0.432E+02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :  11.5208  next Energy=   -32.827547 (dE=-0.476E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.322184669996E+02   -0.40562E+00   -0.28809E+02   420   0.160E+02    0.417E+00
DAV:   2    -0.329757581358E+02   -0.75729E+00   -0.80709E+00   488   0.256E+01    0.210E+00
DAV:   3    -0.329235602932E+02    0.52198E-01   -0.86416E-02   444   0.309E+00    0.131E+00
DAV:   4    -0.328968959451E+02    0.26664E-01   -0.85322E-02   480   0.276E+00    0.162E-01
DAV:   5    -0.328973158498E+02   -0.41990E-03   -0.54582E-03   480   0.709E-01    0.698E-02
DAV:   6    -0.328973479060E+02   -0.32056E-04   -0.10912E-04   492   0.107E-01    0.140E-02
DAV:   7    -0.328973505307E+02   -0.26247E-05   -0.49776E-06   472   0.212E-02    0.582E-03
DAV:   8    -0.328973510021E+02   -0.47145E-06   -0.24566E-07   324   0.578E-03
  41 F= -.32897351E+02 E0= -.32897351E+02  d E =-.546005E+00
 curvature:  -0.01 expect dE=-0.324E-02 dE for cont linesearch -0.226E-02
 ZBRENT: bisectioning
 opt :  15.7227  next Energy=   -33.222841 (dE=-0.871E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.329507501096E+02   -0.53400E-01   -0.73474E+01   384   0.809E+01    0.143E+00
DAV:   2    -0.330151377000E+02   -0.64388E-01   -0.93800E-01   508   0.908E+00    0.106E+00
DAV:   3    -0.330073198200E+02    0.78179E-02   -0.16518E-02   444   0.134E+00    0.522E-01
DAV:   4    -0.330065256946E+02    0.79413E-03   -0.53833E-03   484   0.762E-01    0.949E-02
DAV:   5    -0.330066115057E+02   -0.85811E-04   -0.72131E-04   456   0.248E-01    0.277E-02
DAV:   6    -0.330066147525E+02   -0.32468E-05   -0.66925E-06   496   0.288E-02    0.798E-03
DAV:   7    -0.330066144788E+02    0.27366E-06   -0.36730E-07   284   0.656E-03
  42 F= -.33006614E+02 E0= -.33006614E+02  d E =-.655268E+00
 curvature:  -1.73 expect dE=-0.910E+00 dE for cont linesearch -0.355E+00
 ZBRENT: interpolating
 opt :  13.5757  next Energy=   -32.986656 (dE=-0.635E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330266320787E+02   -0.20017E-01   -0.19677E+01   384   0.423E+01    0.738E-01
DAV:   2    -0.330469131375E+02   -0.20281E-01   -0.24804E-01   504   0.467E+00    0.477E-01
DAV:   3    -0.330439633330E+02    0.29498E-02   -0.96937E-03   432   0.102E+00    0.806E-02
DAV:   4    -0.330440919175E+02   -0.12858E-03   -0.84470E-04   488   0.276E-01    0.444E-02
DAV:   5    -0.330440826380E+02    0.92795E-05   -0.42212E-05   452   0.652E-02    0.499E-03
DAV:   6    -0.330440834504E+02   -0.81247E-06   -0.39739E-06   472   0.181E-02
  43 F= -.33044083E+02 E0= -.33044083E+02  d E =-.692737E+00
 curvature:  -0.43 expect dE=-0.110E+00 dE for cont linesearch -0.201E-01
 ZBRENT: interpolating
 opt :  14.9460  next Energy=   -33.083111 (dE=-0.732E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330491074247E+02   -0.50248E-02   -0.80075E+00   384   0.269E+01    0.441E-01
DAV:   2    -0.330554129251E+02   -0.63055E-02   -0.87478E-02   504   0.273E+00    0.314E-01
DAV:   3    -0.330544121817E+02    0.10007E-02   -0.33302E-03   432   0.605E-01    0.592E-02
DAV:   4    -0.330544558177E+02   -0.43636E-04   -0.33866E-04   488   0.174E-01    0.329E-02
DAV:   5    -0.330544581701E+02   -0.23524E-05   -0.77540E-06   464   0.301E-02    0.272E-03
DAV:   6    -0.330544580983E+02    0.71819E-07   -0.46932E-07   300   0.692E-03
  44 F= -.33054458E+02 E0= -.33054458E+02  d E =-.703112E+00
 curvature:  -0.84 expect dE=-0.264E+00 dE for cont linesearch -0.239E-01
 ZBRENT: interpolating
 opt :  14.3444  next Energy=   -33.064605 (dE=-0.713E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330618480519E+02   -0.73899E-02   -0.15537E+00   384   0.119E+01    0.199E-01
DAV:   2    -0.330632304491E+02   -0.13824E-02   -0.17720E-02   504   0.124E+00    0.135E-01
DAV:   3    -0.330630407838E+02    0.18967E-03   -0.90139E-04   424   0.311E-01    0.200E-02
DAV:   4    -0.330630368409E+02    0.39429E-05   -0.84392E-05   488   0.916E-02    0.136E-02
DAV:   5    -0.330630378647E+02   -0.10238E-05   -0.29835E-06   440   0.177E-02    0.187E-03
DAV:   6    -0.330630377777E+02    0.87033E-07   -0.20342E-07   268   0.460E-03
  45 F= -.33063038E+02 E0= -.33063038E+02  d E =-.711691E+00
 curvature:  -0.36 expect dE=-0.905E-01 dE for cont linesearch -0.161E-03
 ZBRENT: interpolating
 opt :  14.4118  next Energy=   -33.063181 (dE=-0.712E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330631787799E+02   -0.14092E-03   -0.19425E-02   384   0.133E+00    0.220E-02
DAV:   2    -0.330631940091E+02   -0.15229E-04   -0.21300E-04   504   0.135E-01    0.152E-02
DAV:   3    -0.330631907635E+02    0.32456E-05   -0.10587E-05   424   0.338E-02    0.219E-03
DAV:   4    -0.330631907675E+02   -0.40529E-08   -0.97224E-07   284   0.100E-02
  46 F= -.33063191E+02 E0= -.33063191E+02  d E =-.711844E+00
 curvature:  -0.32 expect dE=-0.814E-01 dE for cont linesearch -0.694E-06
 trial: gam=21.59895 g(F)=  0.256E+00 g(S)=  0.000E+00 ort = 0.296E-03 (trialstep = 0.614E-02)
 search vector abs. value=  0.190E+02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330642219175E+02   -0.10312E-02   -0.76877E-02   384   0.264E+00    0.444E-02
DAV:   2    -0.330642861718E+02   -0.64254E-04   -0.88220E-04   504   0.274E-01    0.310E-02
DAV:   3    -0.330642742505E+02    0.11921E-04   -0.44853E-05   420   0.699E-02    0.445E-03
DAV:   4    -0.330642741959E+02    0.54530E-07   -0.45302E-06   480   0.213E-02
  47 F= -.33064274E+02 E0= -.33064274E+02  d E =-.108343E-02
 trial-energy change:   -0.001083  1 .order   -0.001082   -0.001610   -0.000554
 step:   0.0094(harm=  0.0094)  dis= 0.00377  next Energy=   -33.064418 (dE=-0.123E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330643998363E+02   -0.12559E-03   -0.21167E-02   384   0.138E+00    0.230E-02
DAV:   2    -0.330644175811E+02   -0.17745E-04   -0.24535E-04   504   0.144E-01    0.161E-02
DAV:   3    -0.330644139416E+02    0.36395E-05   -0.12345E-05   420   0.367E-02    0.232E-03
DAV:   4    -0.330644139372E+02    0.43733E-08   -0.12000E-06   320   0.112E-02
  48 F= -.33064414E+02 E0= -.33064414E+02  d E =-.122317E-02
 curvature:  -0.34 expect dE=-0.848E-01 dE for cont linesearch -0.158E-06
 trial: gam=-0.00375 g(F)=  0.250E+00 g(S)=  0.000E+00 ort =-0.298E-02 (trialstep = 0.678E-02)
 search vector abs. value=  0.251E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330660858629E+02   -0.16719E-02   -0.13617E-03   464   0.359E-01    0.686E-03
DAV:   2    -0.330660869789E+02   -0.11161E-05   -0.18163E-05   500   0.396E-02    0.461E-03
DAV:   3    -0.330660865061E+02    0.47283E-06   -0.89218E-07   344   0.112E-02
  49 F= -.33066087E+02 E0= -.33066087E+02  d E =-.167257E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.001673  1 .order   -0.001673   -0.001697   -0.001648
 step:   0.0271(harm=  0.2347)  dis= 0.00144  next Energy=   -33.093791 (dE=-0.294E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330708054401E+02   -0.47185E-02   -0.12241E-02   456   0.108E+00    0.207E-02
DAV:   2    -0.330708156817E+02   -0.10242E-04   -0.16190E-04   500   0.118E-01    0.138E-02
DAV:   3    -0.330708119083E+02    0.37734E-05   -0.84504E-06   476   0.332E-02    0.140E-03
DAV:   4    -0.330708119687E+02   -0.60380E-07   -0.10952E-06   336   0.979E-03
  50 F= -.33070812E+02 E0= -.33070812E+02  d E =-.639803E-02
 curvature:  -0.02 expect dE=-0.393E-02 dE for cont linesearch -0.392E-02
 ZBRENT: increasing intervall
 opt :   0.0678  next Energy=   -33.078948 (dE=-0.145E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330789275425E+02   -0.81156E-02   -0.48869E-02   460   0.215E+00    0.410E-02
DAV:   2    -0.330789685973E+02   -0.41055E-04   -0.64766E-04   496   0.237E-01    0.275E-02
DAV:   3    -0.330789539222E+02    0.14675E-04   -0.33825E-05   484   0.663E-02    0.280E-03
DAV:   4    -0.330789541675E+02   -0.24530E-06   -0.45365E-06   476   0.196E-02
  51 F= -.33078954E+02 E0= -.33078954E+02  d E =-.145402E-01
 curvature:  -0.04 expect dE=-0.531E-02 dE for cont linesearch -0.530E-02
 ZBRENT: increasing intervall
 opt :   0.1491  next Energy=   -33.090027 (dE=-0.256E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330899587722E+02   -0.11005E-01   -0.19488E-01   452   0.429E+00    0.809E-02
DAV:   2    -0.330901238216E+02   -0.16505E-03   -0.25655E-03   484   0.471E-01    0.543E-02
DAV:   3    -0.330900678505E+02    0.55971E-04   -0.13170E-04   480   0.131E-01    0.559E-03
DAV:   4    -0.330900688497E+02   -0.99914E-06   -0.17564E-05   476   0.383E-02    0.458E-03
DAV:   5    -0.330900687146E+02    0.13503E-06   -0.23859E-07   328   0.529E-03
  52 F= -.33090069E+02 E0= -.33090069E+02  d E =-.256548E-01
 curvature:  -0.09 expect dE=-0.312E-02 dE for cont linesearch -0.311E-02
 ZBRENT: increasing intervall
 opt :   0.3118  next Energy=   -33.091808 (dE=-0.274E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330917150791E+02   -0.16462E-02   -0.77498E-01   444   0.854E+00    0.158E-01
DAV:   2    -0.330923754117E+02   -0.66033E-03   -0.10091E-02   488   0.933E-01    0.106E-01
DAV:   3    -0.330921636230E+02    0.21179E-03   -0.50981E-04   464   0.257E-01    0.112E-02
DAV:   4    -0.330921670608E+02   -0.34378E-05   -0.66734E-05   492   0.752E-02    0.899E-03
DAV:   5    -0.330921666730E+02    0.38778E-06   -0.95020E-07   356   0.105E-02
  53 F= -.33092167E+02 E0= -.33092167E+02  d E =-.277527E-01
 curvature:  -0.05 expect dE=-0.908E-03 dE for cont linesearch -0.886E-03
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.2440  next Energy=   -33.094459 (dE=-0.300E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330944243264E+02   -0.22573E-02   -0.13412E-01   432   0.355E+00    0.657E-02
DAV:   2    -0.330945345970E+02   -0.11027E-03   -0.17041E-03   492   0.384E-01    0.439E-02
DAV:   3    -0.330944990042E+02    0.35593E-04   -0.82117E-05   460   0.103E-01    0.448E-03
DAV:   4    -0.330944998093E+02   -0.80514E-06   -0.10915E-05   484   0.297E-02    0.371E-03
DAV:   5    -0.330944997621E+02    0.47212E-07   -0.14570E-07   312   0.428E-03
  54 F= -.33094500E+02 E0= -.33094500E+02  d E =-.300858E-01
 curvature:  -0.13 expect dE=-0.377E-04 dE for cont linesearch -0.466E-06
 trial: gam= 0.00428 g(F)=  0.300E-03 g(S)=  0.000E+00 ort =-0.965E-03 (trialstep = 0.542E-01)
 search vector abs. value=  0.297E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330945146246E+02   -0.14815E-04   -0.10622E-04   400   0.978E-02    0.199E-03
DAV:   2    -0.330945146777E+02   -0.53112E-07   -0.14576E-06   384   0.121E-02
  55 F= -.33094515E+02 E0= -.33094515E+02  d E =-.149156E-04
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000015  1 .order   -0.000015   -0.000016   -0.000014
 step:   0.2169(harm=  0.3881)  dis= 0.00040  next Energy=   -33.094557 (dE=-0.574E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330945451318E+02   -0.30507E-04   -0.94510E-04   396   0.291E-01    0.587E-03
DAV:   2    -0.330945458818E+02   -0.74997E-06   -0.13497E-05   512   0.355E-02    0.375E-03
DAV:   3    -0.330945455131E+02    0.36867E-06   -0.71667E-07   272   0.993E-03
  56 F= -.33094546E+02 E0= -.33094546E+02  d E =-.457510E-04
 curvature:  -0.14 expect dE=-0.993E-05 dE for cont linesearch -0.778E-05
 trial: gam=-0.20380 g(F)=  0.693E-04 g(S)=  0.000E+00 ort = 0.127E-03 (trialstep = 0.868E-01)
 search vector abs. value=  0.299E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330945490938E+02   -0.32120E-05   -0.24827E-05   384   0.475E-02    0.972E-04
DAV:   2    -0.330945490830E+02    0.10799E-07   -0.25073E-07   260   0.488E-03
  57 F= -.33094549E+02 E0= -.33094549E+02  d E =-.356986E-05
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000004  1 .order   -0.000004   -0.000004   -0.000003
 step:   0.3471(harm=  0.8414)  dis= 0.00015  next Energy=   -33.094564 (dE=-0.183E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.330945571817E+02   -0.80878E-05   -0.21608E-04   384   0.140E-01    0.225E-03
DAV:   2    -0.330945572958E+02   -0.11419E-06   -0.23243E-06   476   0.143E-02
  58 F= -.33094557E+02 E0= -.33094557E+02  d E =-.117827E-04
 curvature:  -0.17 expect dE=-0.486E-05 dE for cont linesearch -0.337E-05
 trial: gam=-0.18490 g(F)=  0.294E-04 g(S)=  0.000E+00 ort = 0.247E-04 (trialstep = 0.139E+00)
 search vector abs. value=  0.213E-04
 reached required accuracy - stopping structural energy minimisation
