Intel(R) Parallel Studio XE 2018 for Linux*
Copyright (C) 2009-2017 Intel Corporation. All rights reserved.
=========================================================
SLURM job: submitted date = Mon 31 Aug 09:09:14 BST 2020
Executable file:
MPI parallel job.
-------------
Job output begins
-----------------

node106.pri.barkla.alces.network
Print the following environmetal variables:
Job name                     : STO-SNO
Job ID                       : 33947776
Job user                     : msd30
Job array index              : 
Submit directory             : /mnt/lustre/users/msd30/Projects/TCCs/CorrelatedMetals/SrTiO3-SrNbO3/SCAN/6-6/Relaxation
Temporary directory          : /tmp
Submit host                  : login2.pri.barkla.alces.network
Queue/Partition name         : rosseinsky
Node list                    : node[106-109]
Hostname of 1st node         : node106.pri.barkla.alces.network
Number of nodes allocated    : 4 or 4
Number of processes          : 160
Number of processes per node : 40(x4)
Requested tasks per node     : 
Requested CPUs per task      : 
Scheduling priority          : 0
Running parallel job:
 running on  160 total cores
 distrk:  each k-point on  160 cores,    1 groups
 distr:  one band on   10 cores,   16 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 01 2018 10:38:23) complex          
  
 POSCAR found type information on POSCAR  Nb O  Sr Ti
 POSCAR found :  4 types and      62 ions
 scaLAPACK will be used

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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     0.426155062539E+04    0.42616E+04   -0.27456E+05 12960   0.173E+03
DAV:   2    -0.178908235129E+04   -0.60506E+04   -0.58160E+04 15088   0.547E+02
DAV:   3    -0.265007959308E+04   -0.86100E+03   -0.85203E+03 18272   0.204E+02
DAV:   4    -0.272929228452E+04   -0.79213E+02   -0.78597E+02 22432   0.608E+01
DAV:   5    -0.273769277784E+04   -0.84005E+01   -0.83205E+01 22144   0.135E+01
DAV:   6    -0.273827344706E+04   -0.58067E+00   -0.55573E+00 22400   0.429E+00
DAV:   7    -0.273834470181E+04   -0.71255E-01   -0.65655E-01 21888   0.910E-01
DAV:   8    -0.273836400520E+04   -0.19303E-01   -0.17825E-01 21200   0.226E-01    0.858E+01
DAV:   9    -0.245319458416E+04    0.28517E+03   -0.44107E+02 18784   0.610E+01    0.417E+01
DAV:  10    -0.246207762818E+04   -0.88830E+01   -0.14112E+02 18352   0.255E+01    0.321E+01
DAV:  11    -0.245746168400E+04    0.46159E+01   -0.27350E+01 18608   0.149E+01    0.155E+01
DAV:  12    -0.245836134589E+04   -0.89966E+00   -0.24419E+01 19056   0.975E+00    0.861E+00
DAV:  13    -0.245663249813E+04    0.17288E+01   -0.10384E+01 17696   0.619E+00    0.453E+00
DAV:  14    -0.245649475150E+04    0.13775E+00   -0.23578E+00 18640   0.310E+00    0.321E+00
DAV:  15    -0.245642181483E+04    0.72937E-01   -0.12445E+00 19504   0.190E+00    0.213E+00
DAV:  16    -0.245634643570E+04    0.75379E-01   -0.60603E-01 17696   0.161E+00    0.137E+00
DAV:  17    -0.245629055667E+04    0.55879E-01   -0.22774E-01 18688   0.104E+00    0.752E-01
DAV:  18    -0.245626742064E+04    0.23136E-01   -0.97807E-02 18544   0.602E-01    0.620E-01
DAV:  19    -0.245623855286E+04    0.28868E-01   -0.29650E-02 17008   0.382E-01    0.427E-01
DAV:  20    -0.245619789929E+04    0.40654E-01   -0.22885E-02 15440   0.424E-01    0.390E-01
DAV:  21    -0.245616189007E+04    0.36009E-01   -0.21680E-02 17056   0.372E-01    0.295E-01
DAV:  22    -0.245613563420E+04    0.26256E-01   -0.89494E-03 15696   0.242E-01    0.247E-01
DAV:  23    -0.245609012280E+04    0.45511E-01   -0.17689E-02 14560   0.393E-01    0.248E-01
DAV:  24    -0.245604205732E+04    0.48065E-01   -0.36140E-02 16144   0.476E-01    0.300E-01
DAV:  25    -0.245602616615E+04    0.15891E-01   -0.13540E-02 17584   0.234E-01    0.234E-01
DAV:  26    -0.245602030785E+04    0.58583E-02   -0.36550E-03 17616   0.144E-01    0.181E-01
DAV:  27    -0.245598705726E+04    0.33251E-01   -0.15117E-02 14320   0.269E-01    0.214E-01
DAV:  28    -0.245596823919E+04    0.18818E-01   -0.80668E-03 16912   0.201E-01    0.177E-01
DAV:  29    -0.245595579907E+04    0.12440E-01   -0.30353E-03 17920   0.127E-01    0.167E-01
DAV:  30    -0.245593408688E+04    0.21712E-01   -0.49787E-03 15456   0.189E-01    0.170E-01
DAV:  31    -0.245592611919E+04    0.79677E-02   -0.24200E-03 16912   0.113E-01    0.128E-01
DAV:  32    -0.245591732541E+04    0.87938E-02   -0.15422E-03 15088   0.903E-02    0.121E-01
DAV:  33    -0.245590608209E+04    0.11243E-01   -0.15025E-03 13664   0.972E-02    0.109E-01
DAV:  34    -0.245590229601E+04    0.37861E-02   -0.55118E-04 12144   0.539E-02    0.107E-01
DAV:  35    -0.245590129870E+04    0.99731E-03   -0.23074E-04 10336   0.431E-02    0.105E-01
DAV:  36    -0.245589881102E+04    0.24877E-02   -0.17621E-04  9968   0.339E-02    0.105E-01
DAV:  37    -0.245589976946E+04   -0.95844E-03   -0.72962E-05  9376   0.226E-02    0.107E-01
DAV:  38    -0.245589426646E+04    0.55030E-02   -0.73902E-04 11024   0.606E-02    0.126E-01
DAV:  39    -0.245589521301E+04   -0.94655E-03   -0.25151E-04 10592   0.308E-02    0.132E-01
DAV:  40    -0.245589236376E+04    0.28493E-02   -0.31667E-04 10800   0.246E-02    0.140E-01
DAV:  41    -0.245588366768E+04    0.86961E-02   -0.11816E-03 11360   0.781E-02    0.178E-01
DAV:  42    -0.245587032374E+04    0.13344E-01   -0.11491E-02 13248   0.725E-02    0.286E-01
DAV:  43    -0.245586503248E+04    0.52913E-02   -0.37808E-03 14496   0.121E-01    0.237E-01
DAV:  44    -0.245586394258E+04    0.10899E-02   -0.21333E-02 14800   0.168E-01    0.329E-01
DAV:  45    -0.245586302824E+04    0.91434E-03   -0.66860E-03 15616   0.990E-02    0.246E-01
DAV:  46    -0.245586411626E+04   -0.10880E-02   -0.31845E-03 14704   0.560E-02    0.291E-01
DAV:  47    -0.245586317628E+04    0.93999E-03   -0.13676E-02 13680   0.151E-01    0.160E-01
DAV:  48    -0.245586023591E+04    0.29404E-02   -0.98957E-03 16000   0.138E-01    0.858E-02
DAV:  49    -0.245585789363E+04    0.23423E-02   -0.34880E-03 16400   0.826E-02    0.786E-02
DAV:  50    -0.245585244024E+04    0.54534E-02   -0.57815E-03 14128   0.121E-01    0.103E-01
DAV:  51    -0.245585102735E+04    0.14129E-02   -0.56697E-03 14208   0.105E-01    0.859E-02
DAV:  52    -0.245584810149E+04    0.29259E-02   -0.15203E-02 13456   0.115E-01    0.132E-01
DAV:  53    -0.245584412404E+04    0.39775E-02   -0.16351E-02 14032   0.122E-01    0.980E-02
DAV:  54    -0.245583898336E+04    0.51407E-02   -0.50198E-03 13536   0.134E-01    0.708E-02
DAV:  55    -0.245583602639E+04    0.29570E-02   -0.20134E-03 12832   0.119E-01    0.764E-02
DAV:  56    -0.245583134981E+04    0.46766E-02   -0.31696E-03 13184   0.106E-01    0.967E-02
DAV:  57    -0.245583022809E+04    0.11217E-02   -0.74896E-04 11840   0.538E-02    0.866E-02
DAV:  58    -0.245583038416E+04   -0.15607E-03   -0.23156E-04 10000   0.317E-02    0.861E-02
DAV:  59    -0.245583038706E+04   -0.28979E-05   -0.45789E-04 10336   0.355E-02
   1 F= -.24558304E+04 E0= -.24557992E+04  d E =-.245583E+04
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.692E-03 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.692E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583028305E+04    0.10111E-03   -0.30125E-02 13680   0.397E-01    0.107E-01
DAV:   2    -0.245583019504E+04    0.88013E-04   -0.46382E-03 14848   0.160E-01    0.109E-01
DAV:   3    -0.245582972863E+04    0.46641E-03   -0.34929E-03 13600   0.114E-01    0.117E-01
DAV:   4    -0.245583017327E+04   -0.44464E-03   -0.36486E-04 10352   0.386E-02    0.123E-01
DAV:   5    -0.245583003363E+04    0.13964E-03   -0.30171E-04 10000   0.387E-02    0.129E-01
DAV:   6    -0.245583015531E+04   -0.12168E-03   -0.16382E-03 12064   0.629E-02    0.161E-01
DAV:   7    -0.245583035672E+04   -0.20141E-03   -0.39160E-04 10176   0.471E-02    0.138E-01
DAV:   8    -0.245583030634E+04    0.50380E-04   -0.41594E-04  9840   0.440E-02
   2 F= -.24558303E+04 E0= -.24557986E+04  d E =0.807211E-04
 trial-energy change:    0.000081  1 .order   -0.000584   -0.000692   -0.000476
 step:   3.2157(harm=  3.2157)  dis= 0.00473  next Energy= -2455.831499 (dE=-0.111E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583061668E+04   -0.25997E-03   -0.14243E-01 13136   0.877E-01    0.180E-01
DAV:   2    -0.245583093638E+04   -0.31970E-03   -0.18377E-02 14448   0.275E-01    0.190E-01
DAV:   3    -0.245583061010E+04    0.32628E-03   -0.11578E-02 16928   0.189E-01    0.178E-01
DAV:   4    -0.245583062338E+04   -0.13277E-04   -0.43968E-04 12928   0.511E-02
   3 F= -.24558306E+04 E0= -.24557987E+04  d E =-.236321E-03
 curvature:  -1.61 expect dE=-0.143E-03 dE for cont linesearch -0.171E-05
 ZBRENT: extrapolating
 opt :   3.3495  next Energy= -2455.830625 (dE=-0.238E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583054202E+04    0.68078E-04   -0.73157E-04 12112   0.694E-02    0.169E-01
DAV:   2    -0.245583107215E+04   -0.53012E-03   -0.20371E-02 16080   0.260E-01    0.288E-01
DAV:   3    -0.245582955543E+04    0.15167E-02   -0.23217E-02 15616   0.241E-01    0.183E-01
DAV:   4    -0.245583077815E+04   -0.12227E-02   -0.75327E-04 12768   0.761E-02    0.187E-01
DAV:   5    -0.245583171488E+04   -0.93673E-03   -0.11585E-03 13824   0.989E-02    0.170E-01
DAV:   6    -0.245583275569E+04   -0.10408E-02   -0.46930E-04 11776   0.572E-02    0.162E-01
DAV:   7    -0.245583345559E+04   -0.69990E-03   -0.20262E-04  9552   0.358E-02    0.159E-01
DAV:   8    -0.245583349573E+04   -0.40139E-04   -0.13447E-04  9248   0.241E-02
   4 F= -.24558335E+04 E0= -.24558017E+04  d E =-.310867E-02
 curvature:  -1.70 expect dE=-0.260E-03 dE for cont linesearch -0.700E-04
 ZBRENT: increasing intervall
 opt :   3.6171  next Energy= -2455.833579 (dE=-0.319E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583571770E+04   -0.22621E-02   -0.29171E-03 13120   0.132E-01    0.163E-01
DAV:   2    -0.245583485213E+04    0.86557E-03   -0.12840E-02 16016   0.216E-01    0.216E-01
DAV:   3    -0.245583426681E+04    0.58532E-03   -0.18014E-02 15328   0.203E-01    0.195E-01
DAV:   4    -0.245583433602E+04   -0.69212E-04   -0.42799E-04 11584   0.488E-02
   5 F= -.24558343E+04 E0= -.24558022E+04  d E =-.394896E-02
 curvature:  -2.02 expect dE=-0.360E-03 dE for cont linesearch -0.315E-06
 trial: gam= 0.24290 g(F)=  0.178E-03 g(S)=  0.000E+00 ort = 0.104E-04 (trialstep = 0.152E+01)
 search vector abs. value=  0.224E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583463459E+04   -0.36778E-03   -0.22897E-02 13504   0.408E-01    0.191E-01
DAV:   2    -0.245583490462E+04   -0.27003E-03   -0.28237E-02 15984   0.305E-01    0.313E-01
DAV:   3    -0.245583337082E+04    0.15338E-02   -0.32105E-02 15744   0.279E-01    0.216E-01
DAV:   4    -0.245583381809E+04   -0.44727E-03   -0.64204E-04 12112   0.592E-02    0.211E-01
DAV:   5    -0.245583373453E+04    0.83562E-04   -0.11425E-04  8928   0.258E-02
   6 F= -.24558337E+04 E0= -.24558015E+04  d E =0.601489E-03
 trial-energy change:    0.000601  1 .order   -0.000221   -0.000276   -0.000166
 step:   3.8167(harm=  3.8167)  dis= 0.00168  next Energy= -2455.834681 (dE=-0.345E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583389347E+04   -0.75381E-04   -0.51798E-02 13680   0.615E-01    0.228E-01
DAV:   2    -0.245583557230E+04   -0.16788E-02   -0.49978E-02 16032   0.374E-01    0.409E-01
DAV:   3    -0.245583247032E+04    0.31020E-02   -0.50144E-02 15888   0.337E-01    0.230E-01
DAV:   4    -0.245583272019E+04   -0.24987E-03   -0.10005E-03 13568   0.745E-02    0.218E-01
DAV:   5    -0.245583287042E+04   -0.15023E-03   -0.16159E-04  9376   0.349E-02    0.211E-01
DAV:   6    -0.245583285167E+04    0.18744E-04   -0.10326E-04  9040   0.230E-02
   7 F= -.24558329E+04 E0= -.24558006E+04  d E =0.148435E-02
 curvature:  -2.37 expect dE=-0.455E-03 dE for cont linesearch -0.113E-05
 trial: gam= 0.68779 g(F)=  0.192E-03 g(S)=  0.000E+00 ort = 0.104E-04 (trialstep = 0.142E+01)
 search vector abs. value=  0.313E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583354086E+04   -0.67045E-03   -0.25418E-02 13696   0.515E-01    0.210E-01
DAV:   2    -0.245583466339E+04   -0.11225E-02   -0.39184E-02 15904   0.340E-01    0.362E-01
DAV:   3    -0.245583259453E+04    0.20689E-02   -0.43746E-02 15984   0.326E-01    0.240E-01
DAV:   4    -0.245583303513E+04   -0.44060E-03   -0.82761E-04 12960   0.662E-02    0.234E-01
DAV:   5    -0.245583297843E+04    0.56697E-04   -0.81407E-05  8960   0.233E-02
   8 F= -.24558330E+04 E0= -.24558006E+04  d E =-.126756E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000127  1 .order   -0.000258   -0.000283   -0.000232
 step:   5.6875(harm=  7.9005)  dis= 0.00524  next Energy= -2455.833639 (dE=-0.787E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583113958E+04    0.18955E-02   -0.22807E-01 13776   0.153E+00    0.289E-01
DAV:   2    -0.245583625612E+04   -0.51165E-02   -0.85839E-02 15616   0.535E-01    0.508E-01
DAV:   3    -0.245583177242E+04    0.44837E-02   -0.66735E-02 16736   0.440E-01    0.272E-01
DAV:   4    -0.245583184122E+04   -0.68793E-04   -0.17692E-03 14944   0.103E-01    0.238E-01
DAV:   5    -0.245583168630E+04    0.15491E-03   -0.29118E-04 10544   0.475E-02    0.248E-01
DAV:   6    -0.245583103864E+04    0.64766E-03   -0.57253E-04 11440   0.636E-02    0.243E-01
DAV:   7    -0.245583221524E+04   -0.11766E-02   -0.53302E-04 11744   0.587E-02    0.253E-01
DAV:   8    -0.245583229806E+04   -0.82819E-04   -0.24426E-04  9904   0.331E-02
   9 F= -.24558323E+04 E0= -.24557998E+04  d E =0.553612E-03
 curvature:  -5.47 expect dE=-0.151E-02 dE for cont linesearch -0.887E-06
 trial: gam= 0.90418 g(F)=  0.275E-03 g(S)=  0.000E+00 ort = 0.712E-05 (trialstep = 0.131E+01)
 search vector abs. value=  0.544E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583762191E+04   -0.54067E-02   -0.38950E-02 14000   0.678E-01    0.251E-01
DAV:   2    -0.245584019175E+04   -0.25698E-02   -0.63138E-02 16112   0.406E-01    0.443E-01
DAV:   3    -0.245583643587E+04    0.37559E-02   -0.63291E-02 16288   0.360E-01    0.252E-01
DAV:   4    -0.245583685950E+04   -0.42363E-03   -0.12632E-03 13328   0.754E-02    0.244E-01
DAV:   5    -0.245583693085E+04   -0.71349E-04   -0.17122E-04  9328   0.327E-02
  10 F= -.24558369E+04 E0= -.24558046E+04  d E =-.463279E-02
 trial-energy change:   -0.004633  1 .order   -0.000257   -0.000368   -0.000146
 step:   1.3147(harm=  2.1638)  dis= 0.00134  next Energy= -2455.836931 (dE=-0.463E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245583682640E+04    0.33102E-04   -0.20746E-04  8736   0.422E-02    0.267E-01
DAV:   2    -0.245584037907E+04   -0.35527E-02   -0.74911E-02 17120   0.410E-01    0.521E-01
DAV:   3    -0.245583516067E+04    0.52184E-02   -0.74812E-02 16624   0.396E-01    0.258E-01
DAV:   4    -0.245583742356E+04   -0.22629E-02   -0.18445E-03 14176   0.110E-01    0.272E-01
DAV:   5    -0.245584119624E+04   -0.37727E-02   -0.32801E-03 15472   0.152E-01    0.287E-01
DAV:   6    -0.245584084459E+04    0.35164E-03   -0.57679E-04 12400   0.572E-02    0.286E-01
DAV:   7    -0.245584068883E+04    0.15577E-03   -0.24445E-04  9600   0.447E-02    0.283E-01
DAV:   8    -0.245584059627E+04    0.92557E-04   -0.19288E-04  9360   0.407E-02
  11 F= -.24558406E+04 E0= -.24558082E+04  d E =-.829821E-02
 curvature:  -0.03 expect dE=-0.773E-05 dE for cont linesearch -0.693E-07
 trial: gam= 0.43529 g(F)=  0.222E-03 g(S)=  0.000E+00 ort = 0.329E-04 (trialstep = 0.131E+01)
 search vector abs. value=  0.354E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245584333728E+04   -0.26484E-02   -0.25946E-02 13648   0.504E-01    0.392E-01
DAV:   2    -0.245584671993E+04   -0.33827E-02   -0.10551E-01 17232   0.482E-01    0.580E-01
DAV:   3    -0.245584047049E+04    0.62494E-02   -0.93724E-02 17632   0.447E-01    0.307E-01
DAV:   4    -0.245583836063E+04    0.21099E-02   -0.42271E-03 13824   0.133E-01    0.224E-01
DAV:   5    -0.245583836690E+04   -0.62639E-05   -0.18109E-03 15136   0.109E-01    0.254E-01
DAV:   6    -0.245583780924E+04    0.55765E-03   -0.34262E-04 10352   0.563E-02    0.251E-01
DAV:   7    -0.245584011861E+04   -0.23094E-02   -0.12284E-03 12992   0.988E-02    0.269E-01
DAV:   8    -0.245584052071E+04   -0.40209E-03   -0.44982E-04 10656   0.525E-02    0.261E-01
DAV:   9    -0.245584961548E+04   -0.90948E-02   -0.36447E-03 14784   0.180E-01    0.276E-01
DAV:  10    -0.245585894398E+04   -0.93285E-02   -0.30829E-03 16288   0.136E-01    0.282E-01
DAV:  11    -0.245585764126E+04    0.13027E-02   -0.54323E-04 13072   0.465E-02    0.279E-01
DAV:  12    -0.245585339516E+04    0.42461E-02   -0.46239E-04 12288   0.585E-02    0.278E-01
DAV:  13    -0.245584295988E+04    0.10435E-01   -0.19025E-03 14624   0.123E-01    0.298E-01
DAV:  14    -0.245583962344E+04    0.33364E-02   -0.11531E-03 13632   0.676E-02    0.319E-01
DAV:  15    -0.245582823151E+04    0.11392E-01   -0.54028E-03 14800   0.167E-01    0.338E-01
DAV:  16    -0.245582409267E+04    0.41388E-02   -0.74300E-03 15984   0.184E-01    0.313E-01
DAV:  17    -0.245582375546E+04    0.33721E-03   -0.26534E-03 17504   0.114E-01    0.295E-01
DAV:  18    -0.245582073049E+04    0.30250E-02   -0.45877E-03 15600   0.182E-01    0.156E-01
DAV:  19    -0.245581912943E+04    0.16011E-02   -0.38002E-03 14800   0.162E-01    0.964E-02
DAV:  20    -0.245581801677E+04    0.11127E-02   -0.14999E-03 12448   0.970E-02    0.772E-02
DAV:  21    -0.245581726010E+04    0.75667E-03   -0.15020E-03 12112   0.843E-02    0.619E-02
DAV:  22    -0.245581683134E+04    0.42876E-03   -0.11530E-03 11744   0.776E-02    0.455E-02
DAV:  23    -0.245581663977E+04    0.19158E-03   -0.41464E-04 11856   0.454E-02    0.323E-02
DAV:  24    -0.245581650719E+04    0.13258E-03   -0.27584E-04  9952   0.378E-02    0.271E-02
DAV:  25    -0.245581646570E+04    0.41487E-04   -0.16860E-04  9664   0.276E-02
  12 F= -.24558165E+04 E0= -.24557861E+04  d E =0.241306E-01
 trial-energy change:    0.024131  1 .order   -0.000146   -0.000310    0.000017
 step:   1.2401(harm=  1.2401)  dis= 0.00145  next Energy= -2455.840743 (dE=-0.147E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581617899E+04    0.32820E-03   -0.32970E-04 10960   0.505E-02    0.248E-02
DAV:   2    -0.245581603890E+04    0.14009E-03   -0.27101E-04  9296   0.334E-02    0.273E-02
DAV:   3    -0.245581602445E+04    0.14454E-04   -0.34310E-04  8928   0.335E-02
  13 F= -.24558160E+04 E0= -.24557857E+04  d E =0.245718E-01
 curvature:  -0.93 expect dE=-0.611E-03 dE for cont linesearch -0.556E-07
 trial: gam= 3.09799 g(F)=  0.658E-03 g(S)=  0.000E+00 ort =-0.461E-05 (trialstep = 0.114E+00)
 search vector abs. value=  0.403E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581585064E+04    0.18826E-03   -0.20873E-03 13552   0.141E-01    0.237E-02
DAV:   2    -0.245581578744E+04    0.63201E-04   -0.31778E-04 11312   0.421E-02
  14 F= -.24558158E+04 E0= -.24557854E+04  d E =0.237003E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:    0.000237  1 .order   -0.000068   -0.000073   -0.000063
 step:   0.4554(harm=  0.7860)  dis= 0.00172  next Energy= -2455.816278 (dE=-0.253E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581569071E+04    0.15994E-03   -0.17908E-02 13920   0.413E-01    0.439E-02
DAV:   2    -0.245581576824E+04   -0.77535E-04   -0.20736E-03 13920   0.988E-02    0.353E-02
DAV:   3    -0.245581576631E+04    0.19262E-05   -0.31783E-04 10944   0.433E-02
  15 F= -.24558158E+04 E0= -.24557854E+04  d E =0.258131E-03
 curvature:  -1.86 expect dE=-0.103E-02 dE for cont linesearch -0.251E-04
 ZBRENT: increasing intervall
 opt :   1.1384  next Energy= -2455.815709 (dE= 0.316E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581492060E+04    0.84764E-03   -0.71890E-02 13936   0.824E-01    0.833E-02
DAV:   2    -0.245581562340E+04   -0.70279E-03   -0.78899E-03 14208   0.188E-01    0.673E-02
DAV:   3    -0.245581562226E+04    0.11350E-05   -0.10243E-03 14800   0.737E-02    0.497E-02
DAV:   4    -0.245581556273E+04    0.59529E-04   -0.44753E-04 10336   0.516E-02
  16 F= -.24558156E+04 E0= -.24557852E+04  d E =0.461713E-03
 curvature:   4.28 expect dE= 0.238E-02 dE for cont linesearch  0.125E-03
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.7320  next Energy= -2455.815799 (dE= 0.226E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581527851E+04    0.34375E-03   -0.26317E-02 13696   0.503E-01    0.540E-02
DAV:   2    -0.245581544968E+04   -0.17117E-03   -0.37152E-03 13776   0.136E-01    0.638E-02
DAV:   3    -0.245581541463E+04    0.35057E-04   -0.10595E-03 13520   0.849E-02    0.358E-02
DAV:   4    -0.245581524511E+04    0.16952E-03   -0.36208E-04 11216   0.636E-02    0.216E-02
DAV:   5    -0.245581527858E+04   -0.33468E-04   -0.20264E-04  9520   0.441E-02
  17 F= -.24558153E+04 E0= -.24557850E+04  d E =0.745868E-03
 curvature:  -1.11 expect dE=-0.582E-03 dE for cont linesearch -0.753E-06
 trial: gam= 0.02034 g(F)=  0.526E-03 g(S)=  0.000E+00 ort =-0.523E-04 (trialstep = 0.237E+00)
 search vector abs. value=  0.526E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581513889E+04    0.10622E-03   -0.16486E-03 13184   0.139E-01    0.205E-02
DAV:   2    -0.245581509175E+04    0.47141E-04   -0.66975E-04 12320   0.102E-01
  18 F= -.24558151E+04 E0= -.24557847E+04  d E =0.186832E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:    0.000187  1 .order   -0.000120   -0.000125   -0.000116
 step:   0.9498(harm=  3.3387)  dis= 0.00114  next Energy= -2455.816155 (dE=-0.876E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581517815E+04   -0.39262E-04   -0.12357E-02 13168   0.338E-01    0.380E-02
DAV:   2    -0.245581527252E+04   -0.94369E-04   -0.16284E-03 13536   0.111E-01    0.468E-02
DAV:   3    -0.245581497094E+04    0.30158E-03   -0.12520E-03 12592   0.156E-01    0.287E-02
DAV:   4    -0.245581516387E+04   -0.19293E-03   -0.60246E-04 11952   0.950E-02    0.187E-02
DAV:   5    -0.245581477297E+04    0.39090E-03   -0.77740E-04 12112   0.129E-01    0.189E-02
DAV:   6    -0.245581497908E+04   -0.20610E-03   -0.72586E-04 12128   0.105E-01    0.172E-02
DAV:   7    -0.245581439494E+04    0.58414E-03   -0.20661E-03 12352   0.246E-01    0.163E-02
DAV:   8    -0.245581489526E+04   -0.50032E-03   -0.95332E-04 12432   0.128E-01    0.166E-02
DAV:   9    -0.245581465920E+04    0.23605E-03   -0.75634E-04 12208   0.130E-01    0.166E-02
DAV:  10    -0.245581462551E+04    0.33690E-04   -0.10288E-03 12144   0.140E-01    0.185E-02
DAV:  11    -0.245581388201E+04    0.74350E-03   -0.28490E-03 12624   0.310E-01    0.180E-02
DAV:  12    -0.245581425213E+04   -0.37012E-03   -0.15107E-03 12336   0.169E-01    0.189E-02
DAV:  13    -0.245581380132E+04    0.45081E-03   -0.20091E-03 12576   0.244E-01    0.190E-02
DAV:  14    -0.245581419623E+04   -0.39491E-03   -0.17028E-03 12256   0.184E-01    0.196E-02
DAV:  15    -0.245581358422E+04    0.61201E-03   -0.31237E-03 12496   0.326E-01    0.197E-02
DAV:  16    -0.245581418886E+04   -0.60464E-03   -0.17421E-03 12608   0.179E-01    0.196E-02
DAV:  17    -0.245581375907E+04    0.42979E-03   -0.21690E-03 12576   0.249E-01    0.199E-02
DAV:  18    -0.245581409741E+04   -0.33834E-03   -0.17043E-03 12256   0.178E-01    0.229E-02
DAV:  19    -0.245581328899E+04    0.80841E-03   -0.29267E-03 12704   0.300E-01    0.332E-02
DAV:  20    -0.245581330286E+04   -0.13871E-04   -0.20346E-03 12896   0.183E-01    0.666E-02
DAV:  21    -0.245581249657E+04    0.80630E-03   -0.12960E-03 13552   0.129E-01    0.129E-01
DAV:  22    -0.245581214047E+04    0.35610E-03   -0.18746E-04 10720   0.319E-02    0.136E-01
DAV:  23    -0.245581194100E+04    0.19947E-03   -0.11289E-04  9232   0.321E-02    0.151E-01
DAV:  24    -0.245581186769E+04    0.73310E-04   -0.19910E-04 10464   0.527E-02
  19 F= -.24558119E+04 E0= -.24557815E+04  d E =0.341089E-02
 curvature:  -0.68 expect dE=-0.114E-03 dE for cont linesearch -0.538E-04
 ZBRENT: increasing intervall
 opt :   2.3746  next Energy= -2455.811754 (dE= 0.352E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581139701E+04    0.54398E-03   -0.47935E-02 13728   0.640E-01    0.177E-01
DAV:   2    -0.245581133362E+04    0.63390E-04   -0.48581E-03 13840   0.172E-01    0.898E-02
DAV:   3    -0.245581174857E+04   -0.41495E-03   -0.14169E-03 14288   0.119E-01    0.867E-02
DAV:   4    -0.245581158702E+04    0.16155E-03   -0.71007E-04 12480   0.853E-02    0.412E-02
DAV:   5    -0.245581179932E+04   -0.21230E-03   -0.47270E-04 10656   0.699E-02    0.387E-02
DAV:   6    -0.245581176743E+04    0.31889E-04   -0.23262E-04  8816   0.555E-02
  20 F= -.24558118E+04 E0= -.24557812E+04  d E =0.351115E-02
 curvature:   1.43 expect dE= 0.176E-03 dE for cont linesearch  0.163E-05
 trial: gam= 0.17453 g(F)=  0.123E-03 g(S)=  0.000E+00 ort = 0.245E-04 (trialstep = 0.665E+00)
 search vector abs. value=  0.147E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581190111E+04   -0.10178E-03   -0.24527E-03 13600   0.186E-01    0.262E-02
DAV:   2    -0.245581190255E+04   -0.14454E-05   -0.52943E-04 11712   0.705E-02
  21 F= -.24558119E+04 E0= -.24557813E+04  d E =-.135117E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000135  1 .order   -0.000080   -0.000085   -0.000075
 step:   2.6596(harm=  5.9233)  dis= 0.00109  next Energy= -2455.812144 (dE=-0.377E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581183672E+04    0.64383E-04   -0.21212E-02 13920   0.521E-01    0.500E-02
DAV:   2    -0.245581201309E+04   -0.17637E-03   -0.28758E-03 13520   0.125E-01    0.448E-02
DAV:   3    -0.245581203195E+04   -0.18860E-04   -0.50465E-04 11952   0.589E-02
  22 F= -.24558120E+04 E0= -.24557813E+04  d E =-.264517E-03
 curvature:  -2.11 expect dE=-0.902E-04 dE for cont linesearch -0.636E-04
 ZBRENT: increasing intervall
 opt :   6.6489  next Energy= -2455.812113 (dE=-0.346E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581122862E+04    0.78447E-03   -0.85039E-02 14080   0.104E+00    0.923E-02
DAV:   2    -0.245581187537E+04   -0.64675E-03   -0.10297E-02 13568   0.221E-01    0.700E-02
DAV:   3    -0.245581206279E+04   -0.18742E-03   -0.13294E-03 16256   0.834E-02    0.588E-02
DAV:   4    -0.245581199101E+04    0.71778E-04   -0.57758E-04 10160   0.540E-02
  23 F= -.24558120E+04 E0= -.24557811E+04  d E =-.223577E-03
 curvature:  -2.70 expect dE=-0.113E-03 dE for cont linesearch -0.407E-06
 trial: gam= 0.40212 g(F)=  0.419E-04 g(S)=  0.000E+00 ort =-0.471E-05 (trialstep = 0.186E+01)
 search vector abs. value=  0.620E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581202169E+04    0.41095E-04   -0.70809E-03 13552   0.293E-01    0.432E-02
DAV:   2    -0.245581203319E+04   -0.11499E-04   -0.12337E-03 12928   0.824E-02    0.442E-02
DAV:   3    -0.245581207641E+04   -0.43216E-04   -0.55665E-04 10784   0.517E-02
  24 F= -.24558121E+04 E0= -.24557812E+04  d E =-.853982E-04
 trial-energy change:   -0.000085  1 .order   -0.000059   -0.000075   -0.000043
 step:   4.3528(harm=  4.3528)  dis= 0.00111  next Energy= -2455.812078 (dE=-0.872E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581203383E+04   -0.63723E-06   -0.12686E-02 13456   0.392E-01    0.494E-02
DAV:   2    -0.245581208506E+04   -0.51232E-04   -0.17759E-03 13808   0.988E-02    0.404E-02
DAV:   3    -0.245581213111E+04   -0.46047E-04   -0.62766E-04 11024   0.560E-02
  25 F= -.24558121E+04 E0= -.24557812E+04  d E =-.140098E-03
 curvature:  -3.37 expect dE=-0.595E-04 dE for cont linesearch -0.227E-05
 ZBRENT: extrapolating
 opt :   5.3307  next Energy= -2455.812134 (dE=-0.143E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581220963E+04   -0.12457E-03   -0.22332E-03 13408   0.162E-01    0.354E-02
DAV:   2    -0.245581218884E+04    0.20795E-04   -0.91425E-04 11936   0.689E-02
  26 F= -.24558122E+04 E0= -.24557813E+04  d E =-.197828E-03
 curvature:  -4.69 expect dE=-0.104E-03 dE for cont linesearch -0.260E-05
 ZBRENT: increasing intervall
 opt :   7.2865  next Energy= -2455.812199 (dE=-0.208E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581206638E+04    0.14326E-03   -0.82583E-03 13200   0.314E-01    0.488E-02
DAV:   2    -0.245581220439E+04   -0.13802E-03   -0.20900E-03 13792   0.102E-01    0.668E-02
DAV:   3    -0.245581210454E+04    0.99852E-04   -0.13487E-03 11472   0.720E-02    0.436E-02
DAV:   4    -0.245581218420E+04   -0.79653E-04   -0.42687E-04  9920   0.369E-02
  27 F= -.24558122E+04 E0= -.24557811E+04  d E =-.193186E-03
 curvature: -18.57 expect dE=-0.830E-03 dE for cont linesearch -0.494E-04
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   5.9436  next Energy= -2455.812191 (dE=-0.200E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581213252E+04   -0.27977E-04   -0.40984E-03 13056   0.221E-01    0.448E-02
DAV:   2    -0.245581234207E+04   -0.20955E-03   -0.19863E-03 12736   0.985E-02    0.844E-02
DAV:   3    -0.245581208478E+04    0.25729E-03   -0.16572E-03 11792   0.844E-02    0.428E-02
DAV:   4    -0.245581219244E+04   -0.10765E-03   -0.46884E-04  9936   0.373E-02    0.401E-02
DAV:   5    -0.245581217400E+04    0.18432E-04   -0.45639E-04  9936   0.379E-02
  28 F= -.24558122E+04 E0= -.24557811E+04  d E =-.182993E-03
 curvature:  -0.68 expect dE=-0.338E-04 dE for cont linesearch -0.221E-06
 trial: gam= 1.12726 g(F)=  0.501E-04 g(S)=  0.000E+00 ort =-0.450E-05 (trialstep = 0.140E+01)
 search vector abs. value=  0.119E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581217441E+04    0.18028E-04   -0.88954E-03 13104   0.231E-01    0.511E-02
DAV:   2    -0.245581233630E+04   -0.16189E-03   -0.19172E-03 13744   0.990E-02    0.852E-02
DAV:   3    -0.245581210820E+04    0.22810E-03   -0.15590E-03 12208   0.815E-02    0.422E-02
DAV:   4    -0.245581219785E+04   -0.89653E-04   -0.51424E-04 10032   0.404E-02
  29 F= -.24558122E+04 E0= -.24557811E+04  d E =-.238513E-04
 trial-energy change:   -0.000024  1 .order   -0.000053   -0.000063   -0.000043
 step:   4.3993(harm=  4.3993)  dis= 0.00227  next Energy= -2455.812273 (dE=-0.991E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581202842E+04    0.79778E-04   -0.39210E-02 13184   0.484E-01    0.773E-02
DAV:   2    -0.245581230058E+04   -0.27216E-03   -0.32199E-03 13744   0.134E-01    0.808E-02
DAV:   3    -0.245581220038E+04    0.10020E-03   -0.17285E-03 12976   0.892E-02    0.575E-02
DAV:   4    -0.245581219687E+04    0.35156E-05   -0.65526E-04 10512   0.511E-02
  30 F= -.24558122E+04 E0= -.24557811E+04  d E =-.228633E-04
 curvature:  -5.80 expect dE=-0.201E-03 dE for cont linesearch -0.211E-05
 trial: gam= 0.25228 g(F)=  0.347E-04 g(S)=  0.000E+00 ort =-0.657E-05 (trialstep = 0.200E+01)
 search vector abs. value=  0.389E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581209721E+04    0.10317E-03   -0.66669E-03 12848   0.248E-01    0.419E-02
DAV:   2    -0.245581233301E+04   -0.23579E-03   -0.15663E-03 13520   0.918E-02    0.650E-02
DAV:   3    -0.245581215103E+04    0.18198E-03   -0.13188E-03 12000   0.806E-02    0.509E-02
DAV:   4    -0.245581221370E+04   -0.62664E-04   -0.49100E-04 10064   0.413E-02
  31 F= -.24558122E+04 E0= -.24557810E+04  d E =-.168291E-04
 trial-energy change:   -0.000017  1 .order   -0.000054   -0.000066   -0.000041
 step:   5.3143(harm=  5.3143)  dis= 0.00109  next Energy= -2455.812285 (dE=-0.878E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581209753E+04    0.53501E-04   -0.17157E-02 12880   0.394E-01    0.621E-02
DAV:   2    -0.245581245534E+04   -0.35781E-03   -0.31409E-03 14032   0.130E-01    0.977E-02
DAV:   3    -0.245581212660E+04    0.32874E-03   -0.20515E-03 12656   0.102E-01    0.567E-02
DAV:   4    -0.245581222604E+04   -0.99441E-04   -0.54885E-04 10320   0.494E-02
  32 F= -.24558122E+04 E0= -.24557810E+04  d E =-.291745E-04
 curvature:  -3.13 expect dE=-0.623E-04 dE for cont linesearch -0.204E-06
 trial: gam= 0.56107 g(F)=  0.199E-04 g(S)=  0.000E+00 ort =-0.159E-05 (trialstep = 0.266E+01)
 search vector abs. value=  0.304E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581216616E+04   -0.39557E-04   -0.81888E-03 12912   0.282E-01    0.518E-02
DAV:   2    -0.245581243838E+04   -0.27222E-03   -0.23162E-03 13888   0.108E-01    0.951E-02
DAV:   3    -0.245581212181E+04    0.31656E-03   -0.15836E-03 12000   0.843E-02    0.377E-02
DAV:   4    -0.245581220888E+04   -0.87066E-04   -0.41961E-04  9792   0.412E-02
  33 F= -.24558122E+04 E0= -.24557811E+04  d E =0.171633E-04
 trial-energy change:    0.000017  1 .order   -0.000041   -0.000051   -0.000031
 step:   6.7311(harm=  6.7311)  dis= 0.00119  next Energy= -2455.812290 (dE=-0.640E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581206758E+04    0.54237E-04   -0.18307E-02 13040   0.418E-01    0.551E-02
DAV:   2    -0.245581240556E+04   -0.33798E-03   -0.25520E-03 13824   0.115E-01    0.803E-02
DAV:   3    -0.245581215524E+04    0.25031E-03   -0.13607E-03 12512   0.838E-02    0.491E-02
DAV:   4    -0.245581222678E+04   -0.71540E-04   -0.36896E-04  9776   0.416E-02
  34 F= -.24558122E+04 E0= -.24557811E+04  d E =-.741362E-06
 curvature:  -5.38 expect dE=-0.523E-04 dE for cont linesearch -0.372E-06
 trial: gam= 0.42773 g(F)=  0.973E-05 g(S)=  0.000E+00 ort =-0.145E-05 (trialstep = 0.348E+01)
 search vector abs. value=  0.141E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581219777E+04   -0.42525E-04   -0.72717E-03 13104   0.216E-01    0.459E-02
DAV:   2    -0.245581230850E+04   -0.11074E-03   -0.14407E-03 13488   0.927E-02    0.760E-02
DAV:   3    -0.245581211405E+04    0.19446E-03   -0.97981E-04 11584   0.708E-02    0.273E-02
DAV:   4    -0.245581217751E+04   -0.63458E-04   -0.33776E-04  9728   0.371E-02
  35 F= -.24558122E+04 E0= -.24557811E+04  d E =0.492758E-04
 trial-energy change:    0.000049  1 .order   -0.000021   -0.000032   -0.000010
 step:   4.9874(harm=  4.9874)  dis= 0.00062  next Energy= -2455.812250 (dE=-0.227E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581218849E+04   -0.74441E-04   -0.14457E-03 12816   0.953E-02    0.285E-02
DAV:   2    -0.245581221336E+04   -0.24875E-04   -0.54826E-04 11088   0.525E-02
  36 F= -.24558122E+04 E0= -.24557813E+04  d E =0.134186E-04
 curvature:  -3.84 expect dE=-0.500E-04 dE for cont linesearch -0.103E-06
 trial: gam= 1.22274 g(F)=  0.130E-04 g(S)=  0.000E+00 ort =-0.613E-06 (trialstep = 0.163E+01)
 search vector abs. value=  0.325E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581212397E+04    0.64518E-04   -0.37561E-03 13072   0.158E-01    0.334E-02
DAV:   2    -0.245581220835E+04   -0.84383E-04   -0.78353E-04 12400   0.646E-02
  37 F= -.24558122E+04 E0= -.24557813E+04  d E =0.501005E-05
 trial-energy change:    0.000005  1 .order   -0.000015   -0.000020   -0.000010
 step:   3.4125(harm=  3.4125)  dis= 0.00067  next Energy= -2455.812234 (dE=-0.209E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581206858E+04    0.55389E-04   -0.44029E-03 13056   0.171E-01    0.348E-02
DAV:   2    -0.245581216278E+04   -0.94200E-04   -0.77984E-04 12384   0.661E-02
  38 F= -.24558122E+04 E0= -.24557813E+04  d E =0.505817E-04
 curvature:  -4.53 expect dE=-0.571E-04 dE for cont linesearch -0.524E-06
 trial: gam= 0.22120 g(F)=  0.126E-04 g(S)=  0.000E+00 ort = 0.194E-05 (trialstep = 0.199E+01)
 search vector abs. value=  0.151E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581203179E+04    0.36792E-04   -0.25063E-03 13184   0.177E-01    0.314E-02
DAV:   2    -0.245581213104E+04   -0.99252E-04   -0.93464E-04 11920   0.718E-02
  39 F= -.24558121E+04 E0= -.24557813E+04  d E =0.317409E-04
 trial-energy change:    0.000032  1 .order   -0.000019   -0.000026   -0.000013
 step:   3.8645(harm=  3.8645)  dis= 0.00062  next Energy= -2455.812188 (dE=-0.252E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581198035E+04    0.51442E-04   -0.22862E-03 13184   0.167E-01    0.287E-02
DAV:   2    -0.245581207936E+04   -0.99013E-04   -0.77619E-04 11696   0.660E-02
  40 F= -.24558121E+04 E0= -.24557812E+04  d E =0.834218E-04
 curvature:  -2.23 expect dE=-0.182E-04 dE for cont linesearch -0.272E-06
 trial: gam= 0.64444 g(F)=  0.817E-05 g(S)=  0.000E+00 ort = 0.136E-05 (trialstep = 0.220E+01)
 search vector abs. value=  0.162E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581193706E+04    0.43291E-04   -0.29327E-03 13184   0.202E-01    0.267E-02
DAV:   2    -0.245581199147E+04   -0.54412E-04   -0.70200E-04 11440   0.636E-02
  41 F= -.24558120E+04 E0= -.24557812E+04  d E =0.878920E-04
 trial-energy change:    0.000088  1 .order   -0.000016   -0.000020   -0.000012
 step:   5.4660(harm=  5.4660)  dis= 0.00069  next Energy= -2455.812104 (dE=-0.247E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581185160E+04    0.85458E-04   -0.58304E-03 13440   0.287E-01    0.315E-02
DAV:   2    -0.245581189899E+04   -0.47391E-04   -0.10295E-03 12704   0.759E-02    0.330E-02
DAV:   3    -0.245581186122E+04    0.37767E-04   -0.33402E-04  9936   0.447E-02
  42 F= -.24558119E+04 E0= -.24557809E+04  d E =0.218139E-03
 curvature:  -4.89 expect dE=-0.440E-04 dE for cont linesearch -0.518E-05
 ZBRENT: interpolating
 opt :   4.0497  next Energy= -2455.811864 (dE= 0.215E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581187793E+04    0.21055E-04   -0.12373E-03 13152   0.133E-01    0.149E-02
DAV:   2    -0.245581191640E+04   -0.38462E-04   -0.31619E-04 10432   0.442E-02
  43 F= -.24558119E+04 E0= -.24557811E+04  d E =0.162964E-03
 curvature:  -2.77 expect dE=-0.170E-04 dE for cont linesearch -0.621E-06
 ZBRENT: interpolating
 opt :   4.4960  next Energy= -2455.811917 (dE= 0.163E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581184402E+04    0.33909E-04   -0.29625E-04 11040   0.578E-02    0.153E-02
DAV:   2    -0.245581189987E+04   -0.55842E-04   -0.24360E-04  9184   0.361E-02
  44 F= -.24558119E+04 E0= -.24557811E+04  d E =0.179494E-03
 curvature:  -1.90 expect dE=-0.142E-04 dE for cont linesearch -0.935E-07
 trial: gam= 0.89916 g(F)=  0.747E-05 g(S)=  0.000E+00 ort =-0.893E-06 (trialstep = 0.227E+01)
 search vector abs. value=  0.189E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581178921E+04    0.54809E-04   -0.35345E-03 13392   0.225E-01    0.195E-02
DAV:   2    -0.245581179760E+04   -0.83825E-05   -0.61143E-04 11056   0.563E-02
  45 F= -.24558118E+04 E0= -.24557810E+04  d E =0.102269E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:    0.000102  1 .order   -0.000014   -0.000015   -0.000013
 step:   9.0862(harm= 20.2211)  dis= 0.00101  next Energy= -2455.811967 (dE=-0.674E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581138514E+04    0.40407E-03   -0.30062E-02 13920   0.657E-01    0.543E-02
DAV:   2    -0.245581155005E+04   -0.16490E-03   -0.42290E-03 13360   0.136E-01    0.358E-02
DAV:   3    -0.245581160196E+04   -0.51910E-04   -0.45810E-04 11520   0.525E-02
  46 F= -.24558116E+04 E0= -.24557808E+04  d E =0.297910E-03
 curvature: -17.67 expect dE=-0.296E-03 dE for cont linesearch -0.728E-04
 ZBRENT: interpolating
 opt :   5.0059  next Energy= -2455.811806 (dE= 0.942E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581148439E+04    0.65659E-04   -0.11174E-02 13440   0.403E-01    0.340E-02
DAV:   2    -0.245581173811E+04   -0.25372E-03   -0.18664E-03 12592   0.992E-02    0.380E-02
DAV:   3    -0.245581167070E+04    0.67411E-04   -0.48537E-04 11008   0.481E-02
  47 F= -.24558117E+04 E0= -.24557809E+04  d E =0.229166E-03
 curvature:  -1.96 expect dE=-0.170E-04 dE for cont linesearch -0.104E-06
 trial: gam= 0.78863 g(F)=  0.867E-05 g(S)=  0.000E+00 ort = 0.100E-05 (trialstep = 0.242E+01)
 search vector abs. value=  0.220E-04
 reached required accuracy - stopping structural energy minimisation

---------------
Job output ends
=========================================================
SLURM job: finished date = Mon 31 Aug 13:43:37 BST 2020
Total run time : 4 Hours 34 Minutes 23 Seconds
=========================================================
