Stage_1/VASP.out output for 1022: Structure_opt_PFA2PTFE6
Status:
finished
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C F O H
POSCAR found : 4 types and 58 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.265659937836E+04 0.26566E+04 -0.16782E+05 3336 0.128E+03
DAV: 2 -0.273058678157E+02 -0.26839E+04 -0.25938E+04 4053 0.366E+02
DAV: 3 -0.243116403005E+03 -0.21581E+03 -0.21325E+03 3702 0.110E+02
DAV: 4 -0.248291916398E+03 -0.51755E+01 -0.51476E+01 4161 0.166E+01
DAV: 5 -0.248396475530E+03 -0.10456E+00 -0.10433E+00 3900 0.232E+00 0.335E+01
DAV: 6 -0.230372495528E+03 0.18024E+02 -0.57327E+01 3720 0.245E+01 0.170E+01
DAV: 7 -0.229008367158E+03 0.13641E+01 -0.88267E+00 3738 0.907E+00 0.898E+00
DAV: 8 -0.228688189339E+03 0.32018E+00 -0.20085E+00 3909 0.482E+00 0.180E+00
DAV: 9 -0.228692350841E+03 -0.41615E-02 -0.31924E-01 3927 0.186E+00 0.866E-01
DAV: 10 -0.228689214074E+03 0.31368E-02 -0.52102E-02 3864 0.787E-01 0.364E-01
DAV: 11 -0.228689702173E+03 -0.48810E-03 -0.92023E-03 3900 0.394E-01 0.174E-01
DAV: 12 -0.228689822452E+03 -0.12028E-03 -0.35899E-03 3936 0.290E-01 0.258E-01
DAV: 13 -0.228690222865E+03 -0.40041E-03 -0.11187E-03 3774 0.115E-01 0.197E-01
DAV: 14 -0.228691561205E+03 -0.13383E-02 -0.18389E-03 3891 0.176E-01 0.112E-01
DAV: 15 -0.228693661685E+03 -0.21005E-02 -0.18377E-03 3936 0.177E-01 0.102E-01
DAV: 16 -0.228694806601E+03 -0.11449E-02 -0.78358E-04 4134 0.123E-01 0.920E-02
DAV: 17 -0.228696199979E+03 -0.13934E-02 -0.99768E-04 4566 0.170E-01 0.124E-01
DAV: 18 -0.228697729865E+03 -0.15299E-02 -0.17855E-03 3891 0.217E-01 0.226E-01
DAV: 19 -0.228696308391E+03 0.14215E-02 -0.27055E-03 4395 0.285E-01 0.111E-01
DAV: 20 -0.228696247434E+03 0.60957E-04 -0.12223E-03 3864 0.118E-01 0.660E-02
DAV: 21 -0.228696148147E+03 0.99287E-04 -0.62153E-04 4008 0.135E-01 0.670E-02
DAV: 22 -0.228695724324E+03 0.42382E-03 -0.90689E-04 3864 0.149E-01 0.131E-01
DAV: 23 -0.228696002604E+03 -0.27828E-03 -0.41280E-04 3945 0.811E-02 0.779E-02
DAV: 24 -0.228696032774E+03 -0.30171E-04 -0.36955E-05 3450 0.137E-02 0.813E-02
DAV: 25 -0.228696032326E+03 0.44799E-06 -0.87419E-07 1992 0.322E-03
1 F= -.22869603E+03 E0= -.22870228E+03 d E =-.228696E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.378E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.378E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.827921858497E+03 0.10566E+04 -0.55876E+04 3534 0.633E+02 0.202E+02
DAV: 2 -0.116121862910E+03 -0.94404E+03 -0.99595E+03 4053 0.236E+02 0.849E+01
DAV: 3 -0.119495174119E+03 -0.33733E+01 -0.10072E+03 3909 0.768E+01 0.617E+01
DAV: 4 -0.897294403124E+02 0.29766E+02 -0.13389E+02 3774 0.361E+01 0.415E+01
DAV: 5 -0.855055477546E+02 0.42239E+01 -0.11808E+02 3675 0.240E+01 0.278E+01
DAV: 6 -0.823334882168E+02 0.31721E+01 -0.63207E+00 4017 0.916E+00 0.198E+01
DAV: 7 -0.838872916160E+02 -0.15538E+01 -0.33725E+01 3648 0.126E+01 0.195E+01
DAV: 8 -0.820447822189E+02 0.18425E+01 -0.65591E+00 3630 0.427E+00 0.160E+01
DAV: 9 -0.819021887977E+02 0.14259E+00 -0.40574E+01 3702 0.883E+00 0.691E+00
DAV: 10 -0.814426201529E+02 0.45957E+00 -0.11931E+00 3801 0.391E+00 0.399E+00
DAV: 11 -0.812913747637E+02 0.15125E+00 -0.26066E-01 3783 0.172E+00 0.256E+00
DAV: 12 -0.812268750837E+02 0.64500E-01 -0.55167E-02 3873 0.921E-01 0.169E+00
DAV: 13 -0.812033983089E+02 0.23477E-01 -0.87798E-02 3702 0.758E-01 0.847E-01
DAV: 14 -0.812083107162E+02 -0.49124E-02 -0.58348E-02 3531 0.418E-01 0.102E+00
DAV: 15 -0.812019809402E+02 0.63298E-02 -0.49070E-02 3630 0.376E-01 0.747E-01
DAV: 16 -0.811989028560E+02 0.30781E-02 -0.63817E-03 3666 0.255E-01 0.241E-01
DAV: 17 -0.811987830926E+02 0.11976E-03 -0.38103E-03 3666 0.165E-01 0.222E-01
DAV: 18 -0.811987598178E+02 0.23275E-04 -0.30923E-03 3846 0.123E-01 0.191E-01
DAV: 19 -0.811988129606E+02 -0.53143E-04 -0.40244E-04 3621 0.855E-02 0.274E-01
DAV: 20 -0.811985459604E+02 0.26700E-03 -0.20628E-03 3873 0.783E-02 0.158E-01
DAV: 21 -0.811986228888E+02 -0.76928E-04 -0.18463E-04 3279 0.359E-02 0.508E-02
DAV: 22 -0.811986402073E+02 -0.17319E-04 -0.71645E-05 2631 0.170E-02 0.223E-02
DAV: 23 -0.811986545931E+02 -0.14386E-04 -0.74055E-06 2208 0.922E-03 0.568E-03
DAV: 24 -0.811986596063E+02 -0.50132E-05 -0.27141E-06 2235 0.508E-03
2 F= -.81198660E+02 E0= -.81195159E+02 d E =0.147497E+03
trial-energy change: 147.497373 1 .order 154.464318 -377.631899 686.560535
step: 0.3639(harm= 0.3549) dis= 0.44852 next Energy= -297.750691 (dE=-0.691E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.630372143643E+02 0.14424E+03 -0.35217E+04 3462 0.493E+02 0.777E+01
DAV: 2 -0.314120434813E+03 -0.37716E+03 -0.43261E+03 3648 0.156E+02 0.580E+01
DAV: 3 -0.296576039248E+03 0.17544E+02 -0.16159E+02 3855 0.360E+01 0.396E+01
DAV: 4 -0.285966526162E+03 0.10610E+02 -0.77707E+01 3729 0.337E+01 0.170E+01
DAV: 5 -0.286376408629E+03 -0.40988E+00 -0.80687E+00 3900 0.804E+00 0.120E+01
DAV: 6 -0.286172681915E+03 0.20373E+00 -0.33016E+00 3738 0.704E+00 0.269E+00
DAV: 7 -0.286167154487E+03 0.55274E-02 -0.56211E-01 3774 0.251E+00 0.146E+00
DAV: 8 -0.286135054933E+03 0.32100E-01 -0.26173E-01 3747 0.211E+00 0.529E-01
DAV: 9 -0.286136506638E+03 -0.14517E-02 -0.58810E-02 3711 0.645E-01 0.344E-01
DAV: 10 -0.286135822392E+03 0.68425E-03 -0.54451E-03 3720 0.257E-01 0.202E-01
DAV: 11 -0.286135655356E+03 0.16704E-03 -0.28692E-03 3729 0.207E-01 0.701E-02
DAV: 12 -0.286135727919E+03 -0.72563E-04 -0.74175E-04 3747 0.106E-01 0.362E-02
DAV: 13 -0.286135766849E+03 -0.38930E-04 -0.14562E-04 3729 0.483E-02 0.247E-02
DAV: 14 -0.286135777441E+03 -0.10591E-04 -0.39672E-05 3306 0.285E-02 0.119E-02
DAV: 15 -0.286135786070E+03 -0.86290E-05 -0.20532E-05 2496 0.202E-02
3 F= -.28613579E+03 E0= -.28614749E+03 d E =-.574398E+02
curvature: -0.18 expect dE=-0.146E+02 dE for cont linesearch -0.888E-01
trial: gam= 0.25400 g(F)= 0.822E+02 g(S)= 0.000E+00 ort =-0.137E+02 (trialstep = 0.873E+00)
search vector abs. value= 0.996E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123032352929E+03 0.16310E+03 -0.16721E+04 3264 0.361E+02 0.540E+01
DAV: 2 -0.289650324115E+03 -0.16662E+03 -0.16581E+03 3894 0.100E+02 0.338E+01
DAV: 3 -0.278964386132E+03 0.10686E+02 -0.83348E+01 3810 0.274E+01 0.227E+01
DAV: 4 -0.273660391059E+03 0.53040E+01 -0.37664E+01 3729 0.249E+01 0.151E+01
DAV: 5 -0.273836129579E+03 -0.17574E+00 -0.27618E+01 3702 0.703E+00 0.101E+01
DAV: 6 -0.273461614460E+03 0.37452E+00 -0.18385E+00 3684 0.325E+00 0.746E+00
DAV: 7 -0.273287597245E+03 0.17402E+00 -0.13252E+00 3801 0.386E+00 0.586E+00
DAV: 8 -0.273272700945E+03 0.14896E-01 -0.88544E-01 3657 0.278E+00 0.674E+00
DAV: 9 -0.273240695366E+03 0.32006E-01 -0.32109E+00 3747 0.262E+00 0.240E+00
DAV: 10 -0.273249206995E+03 -0.85116E-02 -0.13640E-01 3495 0.962E-01 0.171E+00
DAV: 11 -0.273225806480E+03 0.23401E-01 -0.27511E-02 3621 0.559E-01 0.168E+00
DAV: 12 -0.273180661438E+03 0.45145E-01 -0.43036E-02 3846 0.768E-01 0.806E-01
DAV: 13 -0.273179754973E+03 0.90647E-03 -0.18505E-02 3702 0.397E-01 0.352E-01
DAV: 14 -0.273180880321E+03 -0.11253E-02 -0.36609E-03 3387 0.182E-01 0.272E-01
DAV: 15 -0.273180587369E+03 0.29295E-03 -0.34901E-03 3819 0.151E-01 0.375E-01
DAV: 16 -0.273180777550E+03 -0.19018E-03 -0.54535E-03 3522 0.162E-01 0.414E-01
DAV: 17 -0.273179992260E+03 0.78529E-03 -0.17186E-03 3585 0.114E-01 0.495E-02
DAV: 18 -0.273180215182E+03 -0.22292E-03 -0.26066E-04 3603 0.489E-02 0.135E-01
DAV: 19 -0.273180124873E+03 0.90308E-04 -0.16277E-04 2757 0.299E-02 0.145E-02
DAV: 20 -0.273180161710E+03 -0.36837E-04 -0.24394E-05 2478 0.140E-02 0.353E-02
DAV: 21 -0.273180158937E+03 0.27738E-05 -0.90444E-06 2271 0.931E-03
4 F= -.27318016E+03 E0= -.27317687E+03 d E =0.129556E+02
trial-energy change: 12.955627 1 .order 4.190630 -68.671584 77.052844
step: 0.3367(harm= 0.4113) dis= 0.22580 next Energy= -298.877189 (dE=-0.127E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.246229443666E+03 0.26951E+02 -0.75506E+03 3264 0.236E+02 0.325E+01
DAV: 2 -0.300045774877E+03 -0.53816E+02 -0.61273E+02 3720 0.602E+01 0.209E+01
DAV: 3 -0.297593099115E+03 0.24527E+01 -0.16126E+01 3783 0.129E+01 0.140E+01
DAV: 4 -0.296588859404E+03 0.10042E+01 -0.72288E+00 3774 0.106E+01 0.652E+00
DAV: 5 -0.296614396068E+03 -0.25537E-01 -0.79127E-01 3801 0.263E+00 0.426E+00
DAV: 6 -0.296598514747E+03 0.15881E-01 -0.31260E-01 3702 0.210E+00 0.641E-01
DAV: 7 -0.296598104203E+03 0.41054E-03 -0.61659E-02 3909 0.845E-01 0.381E-01
DAV: 8 -0.296596135042E+03 0.19692E-02 -0.12150E-02 3648 0.408E-01 0.171E-01
DAV: 9 -0.296595615999E+03 0.51904E-03 -0.26565E-03 3738 0.197E-01 0.949E-02
DAV: 10 -0.296595350291E+03 0.26571E-03 -0.59599E-04 3738 0.163E-01 0.481E-02
DAV: 11 -0.296595407219E+03 -0.56928E-04 -0.58654E-04 3747 0.130E-01 0.290E-02
DAV: 12 -0.296595458678E+03 -0.51459E-04 -0.16962E-04 3738 0.606E-02 0.205E-02
DAV: 13 -0.296595487895E+03 -0.29217E-04 -0.39259E-05 3378 0.293E-02 0.691E-03
DAV: 14 -0.296595497589E+03 -0.96934E-05 -0.10098E-05 2352 0.119E-02
5 F= -.29659550E+03 E0= -.29660415E+03 d E =-.104597E+02
curvature: -0.25 expect dE=-0.641E+01 dE for cont linesearch -0.238E-01
trial: gam= 0.30682 g(F)= 0.253E+02 g(S)= 0.000E+00 ort =-0.306E+01 (trialstep = 0.766E+00)
search vector abs. value= 0.328E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.268975314348E+03 0.27620E+02 -0.48818E+03 3264 0.197E+02 0.245E+01
DAV: 2 -0.298262432690E+03 -0.29287E+02 -0.33324E+02 3843 0.437E+01 0.146E+01
DAV: 3 -0.296177867433E+03 0.20846E+01 -0.92779E+00 3819 0.100E+01 0.867E+00
DAV: 4 -0.295831449691E+03 0.34642E+00 -0.37469E+00 3684 0.699E+00 0.373E+00
DAV: 5 -0.295823613515E+03 0.78362E-02 -0.33170E-01 3990 0.239E+00 0.203E+00
DAV: 6 -0.295832938413E+03 -0.93249E-02 -0.10699E-01 3828 0.122E+00 0.389E-01
DAV: 7 -0.295833745196E+03 -0.80678E-03 -0.18172E-02 3702 0.482E-01 0.229E-01
DAV: 8 -0.295833433238E+03 0.31196E-03 -0.33376E-03 3774 0.220E-01 0.117E-01
DAV: 9 -0.295833411935E+03 0.21303E-04 -0.75159E-04 3675 0.109E-01 0.517E-02
DAV: 10 -0.295833465543E+03 -0.53608E-04 -0.14784E-04 3747 0.645E-02 0.247E-02
DAV: 11 -0.295833560792E+03 -0.95249E-04 -0.11941E-04 3720 0.572E-02 0.145E-02
DAV: 12 -0.295833626151E+03 -0.65359E-04 -0.35013E-05 3387 0.312E-02 0.909E-03
DAV: 13 -0.295833661134E+03 -0.34983E-04 -0.15661E-05 2415 0.171E-02 0.635E-03
DAV: 14 -0.295833678815E+03 -0.17681E-04 -0.48802E-06 2343 0.835E-03 0.345E-03
DAV: 15 -0.295833685050E+03 -0.62353E-05 -0.26897E-06 2271 0.603E-03
6 F= -.29583369E+03 E0= -.29583761E+03 d E =0.761813E+00
trial-energy change: 0.761813 1 .order 1.777026 -18.652165 22.206216
step: 0.3780(harm= 0.3495) dis= 0.15581 next Energy= -301.322680 (dE=-0.473E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.296760256363E+03 -0.92658E+00 -0.13014E+03 3264 0.104E+02 0.916E+00
DAV: 2 -0.301407863838E+03 -0.46476E+01 -0.52907E+01 3819 0.183E+01 0.566E+00
DAV: 3 -0.301211220029E+03 0.19664E+00 -0.89239E-01 3801 0.315E+00 0.379E+00
DAV: 4 -0.301151124790E+03 0.60095E-01 -0.70745E-01 3774 0.366E+00 0.133E+00
DAV: 5 -0.301161541898E+03 -0.10417E-01 -0.16805E-01 3747 0.116E+00 0.955E-01
DAV: 6 -0.301151597808E+03 0.99441E-02 -0.57678E-02 3711 0.973E-01 0.261E-01
DAV: 7 -0.301151794502E+03 -0.19669E-03 -0.11234E-02 3801 0.333E-01 0.121E-01
DAV: 8 -0.301151604207E+03 0.19029E-03 -0.12914E-03 3765 0.163E-01 0.428E-02
DAV: 9 -0.301151587509E+03 0.16698E-04 -0.29770E-04 3774 0.570E-02 0.254E-02
DAV: 10 -0.301151567550E+03 0.19959E-04 -0.25071E-05 2703 0.296E-02 0.118E-02
DAV: 11 -0.301151565640E+03 0.19099E-05 -0.42606E-05 3405 0.315E-02
7 F= -.30115157E+03 E0= -.30115555E+03 d E =-.455607E+01
curvature: -0.23 expect dE=-0.414E+01 dE for cont linesearch -0.246E-04
trial: gam= 0.57560 g(F)= 0.177E+02 g(S)= 0.000E+00 ort =-0.587E-01 (trialstep = 0.688E+00)
search vector abs. value= 0.285E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.289389568071E+03 0.11762E+02 -0.30840E+03 3264 0.160E+02 0.176E+01
DAV: 2 -0.302836183611E+03 -0.13447E+02 -0.15183E+02 3936 0.315E+01 0.964E+00
DAV: 3 -0.302364794186E+03 0.47139E+00 -0.26341E+00 3792 0.533E+00 0.631E+00
DAV: 4 -0.302228443166E+03 0.13635E+00 -0.12892E+00 3792 0.452E+00 0.252E+00
DAV: 5 -0.302222474367E+03 0.59688E-02 -0.20867E-01 3927 0.182E+00 0.120E+00
DAV: 6 -0.302220088259E+03 0.23861E-02 -0.90024E-02 3792 0.122E+00 0.355E-01
DAV: 7 -0.302219354201E+03 0.73406E-03 -0.20044E-02 3891 0.435E-01 0.211E-01
DAV: 8 -0.302218319509E+03 0.10347E-02 -0.29494E-03 3729 0.268E-01 0.931E-02
DAV: 9 -0.302217968733E+03 0.35078E-03 -0.13268E-03 3747 0.180E-01 0.706E-02
DAV: 10 -0.302217771162E+03 0.19757E-03 -0.47773E-04 3918 0.154E-01 0.290E-02
DAV: 11 -0.302217785284E+03 -0.14122E-04 -0.31161E-04 3720 0.895E-02 0.282E-02
DAV: 12 -0.302217787630E+03 -0.23464E-05 -0.69990E-05 3702 0.468E-02
8 F= -.30221779E+03 E0= -.30222686E+03 d E =-.106622E+01
trial-energy change: -1.066222 1 .order -1.800109 -12.141619 8.541400
step: 0.3675(harm= 0.4039) dis= 0.16014 next Energy= -304.281932 (dE=-0.313E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.302380488433E+03 -0.16270E+00 -0.68076E+02 3264 0.753E+01 0.627E+00
DAV: 2 -0.304176319768E+03 -0.17958E+01 -0.21132E+01 3864 0.124E+01 0.367E+00
DAV: 3 -0.304139719843E+03 0.36600E-01 -0.42266E-01 3810 0.202E+00 0.253E+00
DAV: 4 -0.304123692245E+03 0.16028E-01 -0.18402E-01 3864 0.203E+00 0.893E-01
DAV: 5 -0.304124842767E+03 -0.11505E-02 -0.48451E-02 3756 0.846E-01 0.523E-01
DAV: 6 -0.304121701391E+03 0.31414E-02 -0.25741E-02 3792 0.683E-01 0.137E-01
DAV: 7 -0.304121660973E+03 0.40418E-04 -0.34236E-03 3864 0.191E-01 0.691E-02
DAV: 8 -0.304121489736E+03 0.17124E-03 -0.29610E-04 3864 0.968E-02 0.237E-02
DAV: 9 -0.304121427446E+03 0.62290E-04 -0.94362E-05 3819 0.716E-02 0.134E-02
DAV: 10 -0.304121415127E+03 0.12318E-04 -0.65962E-05 3684 0.515E-02 0.111E-02
DAV: 11 -0.304121416507E+03 -0.13800E-05 -0.25806E-05 2874 0.242E-02
9 F= -.30412142E+03 E0= -.30412545E+03 d E =-.296985E+01
curvature: -0.32 expect dE=-0.225E+01 dE for cont linesearch -0.775E-03
trial: gam= 0.35994 g(F)= 0.701E+01 g(S)= 0.000E+00 ort = 0.262E+00 (trialstep = 0.624E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.302750110133E+03 0.13713E+01 -0.11380E+03 3264 0.986E+01 0.786E+00
DAV: 2 -0.306013587472E+03 -0.32635E+01 -0.37004E+01 3873 0.161E+01 0.444E+00
DAV: 3 -0.305901109608E+03 0.11248E+00 -0.64331E-01 3864 0.259E+00 0.280E+00
DAV: 4 -0.305882601391E+03 0.18508E-01 -0.38565E-01 3774 0.256E+00 0.946E-01
DAV: 5 -0.305885050609E+03 -0.24492E-02 -0.63639E-02 3810 0.882E-01 0.571E-01
DAV: 6 -0.305882550948E+03 0.24997E-02 -0.29491E-02 3783 0.694E-01 0.193E-01
DAV: 7 -0.305882387507E+03 0.16344E-03 -0.42245E-03 3783 0.208E-01 0.987E-02
DAV: 8 -0.305882269161E+03 0.11835E-03 -0.82576E-04 3711 0.124E-01 0.428E-02
DAV: 9 -0.305882242209E+03 0.26951E-04 -0.16139E-04 3729 0.607E-02 0.290E-02
DAV: 10 -0.305882224401E+03 0.17808E-04 -0.10699E-04 3684 0.489E-02 0.116E-02
DAV: 11 -0.305882224905E+03 -0.50377E-06 -0.23701E-05 2685 0.246E-02
10 F= -.30588222E+03 E0= -.30589106E+03 d E =-.176081E+01
trial-energy change: -1.760808 1 .order -1.663552 -4.435105 1.108002
step: 0.5091(harm= 0.4992) dis= 0.06338 next Energy= -305.983597 (dE=-0.186E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.305903824556E+03 -0.21600E-01 -0.38836E+01 3264 0.182E+01 0.135E+00
DAV: 2 -0.305985344587E+03 -0.81520E-01 -0.98918E-01 3891 0.271E+00 0.739E-01
DAV: 3 -0.305983427644E+03 0.19169E-02 -0.18118E-02 3891 0.429E-01 0.472E-01
DAV: 4 -0.305983484511E+03 -0.56868E-04 -0.11253E-02 3702 0.470E-01 0.155E-01
DAV: 5 -0.305983531092E+03 -0.46580E-04 -0.24065E-03 3864 0.170E-01 0.108E-01
DAV: 6 -0.305983412348E+03 0.11874E-03 -0.96040E-04 3774 0.123E-01 0.362E-02
DAV: 7 -0.305983403624E+03 0.87242E-05 -0.14356E-04 3729 0.392E-02 0.196E-02
DAV: 8 -0.305983396561E+03 0.70629E-05 -0.22599E-05 2577 0.239E-02
11 F= -.30598340E+03 E0= -.30599251E+03 d E =-.186198E+01
curvature: -0.38 expect dE=-0.244E+01 dE for cont linesearch -0.255E-06
trial: gam= 0.83551 g(F)= 0.642E+01 g(S)= 0.000E+00 ort =-0.270E-02 (trialstep = 0.467E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.305342039194E+03 0.64136E+00 -0.80754E+02 3264 0.827E+01 0.653E+00
DAV: 2 -0.307497919463E+03 -0.21559E+01 -0.25632E+01 3918 0.136E+01 0.358E+00
DAV: 3 -0.307439855393E+03 0.58064E-01 -0.44565E-01 3864 0.226E+00 0.234E+00
DAV: 4 -0.307436144119E+03 0.37113E-02 -0.30695E-01 3801 0.240E+00 0.869E-01
DAV: 5 -0.307438374041E+03 -0.22299E-02 -0.52695E-02 3756 0.833E-01 0.583E-01
DAV: 6 -0.307434807865E+03 0.35662E-02 -0.28066E-02 3720 0.694E-01 0.158E-01
DAV: 7 -0.307434775376E+03 0.32489E-04 -0.42563E-03 3864 0.209E-01 0.770E-02
DAV: 8 -0.307434690042E+03 0.85334E-04 -0.48914E-04 3738 0.104E-01 0.335E-02
DAV: 9 -0.307434652702E+03 0.37339E-04 -0.85992E-05 3720 0.621E-02 0.150E-02
DAV: 10 -0.307434651473E+03 0.12289E-05 -0.63324E-05 3549 0.487E-02
12 F= -.30743465E+03 E0= -.30743890E+03 d E =-.145125E+01
trial-energy change: -1.451255 1 .order -1.500910 -2.996726 -0.005095
step: 0.4678(harm= 0.4677) dis= 0.06657 next Energy= -307.434656 (dE=-0.145E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.307434667060E+03 -0.14358E-04 -0.28375E-03 3639 0.159E-01 0.105E-02
DAV: 2 -0.307434677764E+03 -0.10704E-04 -0.77011E-05 3819 0.246E-02 0.887E-03
DAV: 3 -0.307434679290E+03 -0.15258E-05 -0.20487E-06 2262 0.483E-03
13 F= -.30743468E+03 E0= -.30743895E+03 d E =-.145128E+01
curvature: -0.50 expect dE=-0.190E+01 dE for cont linesearch -0.288E-06
trial: gam= 0.56815 g(F)= 0.376E+01 g(S)= 0.000E+00 ort =-0.283E-02 (trialstep = 0.467E+00)
search vector abs. value= 0.828E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.307344931792E+03 0.89746E-01 -0.49984E+02 3264 0.649E+01 0.495E+00
DAV: 2 -0.308540664078E+03 -0.11957E+01 -0.13969E+01 3864 0.102E+01 0.259E+00
DAV: 3 -0.308514527061E+03 0.26137E-01 -0.21585E-01 3864 0.158E+00 0.166E+00
DAV: 4 -0.308519268595E+03 -0.47415E-02 -0.15813E-01 3774 0.173E+00 0.606E-01
DAV: 5 -0.308519691562E+03 -0.42297E-03 -0.27246E-02 3756 0.607E-01 0.399E-01
DAV: 6 -0.308518288208E+03 0.14034E-02 -0.13219E-02 3711 0.462E-01 0.117E-01
DAV: 7 -0.308518245735E+03 0.42473E-04 -0.18878E-03 3855 0.141E-01 0.569E-02
DAV: 8 -0.308518206685E+03 0.39051E-04 -0.26240E-04 3792 0.712E-02 0.246E-02
DAV: 9 -0.308518183597E+03 0.23088E-04 -0.37867E-05 3117 0.356E-02 0.102E-02
DAV: 10 -0.308518175213E+03 0.83841E-05 -0.29763E-05 2901 0.279E-02
14 F= -.30851818E+03 E0= -.30852213E+03 d E =-.108350E+01
trial-energy change: -1.083496 1 .order -1.101101 -1.754844 -0.447358
step: 0.6470(harm= 0.6269) dis= 0.09457 next Energy= -308.603345 (dE=-0.117E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.308449443939E+03 0.68740E-01 -0.74131E+01 3264 0.250E+01 0.181E+00
DAV: 2 -0.308602080459E+03 -0.15264E+00 -0.17903E+00 3864 0.369E+00 0.920E-01
DAV: 3 -0.308600403096E+03 0.16774E-02 -0.25872E-02 3900 0.541E-01 0.587E-01
DAV: 4 -0.308602084786E+03 -0.16817E-02 -0.20295E-02 3747 0.627E-01 0.209E-01
DAV: 5 -0.308601955830E+03 0.12896E-03 -0.36808E-03 3774 0.227E-01 0.148E-01
DAV: 6 -0.308601735920E+03 0.21991E-03 -0.18314E-03 3711 0.171E-01 0.441E-02
DAV: 7 -0.308601731066E+03 0.48548E-05 -0.25528E-04 3837 0.530E-02 0.221E-02
DAV: 8 -0.308601723929E+03 0.71367E-05 -0.26057E-05 2496 0.241E-02
15 F= -.30860172E+03 E0= -.30860566E+03 d E =-.116704E+01
curvature: -0.68 expect dE=-0.244E+01 dE for cont linesearch -0.258E-04
trial: gam= 0.97169 g(F)= 0.359E+01 g(S)= 0.000E+00 ort =-0.177E-01 (trialstep = 0.366E+00)
search vector abs. value= 0.114E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.308612442966E+03 -0.10712E-01 -0.44172E+02 3264 0.610E+01 0.422E+00
DAV: 2 -0.309601273648E+03 -0.98883E+00 -0.11125E+01 3864 0.909E+00 0.218E+00
DAV: 3 -0.309590083321E+03 0.11190E-01 -0.15687E-01 3855 0.128E+00 0.138E+00
DAV: 4 -0.309596696681E+03 -0.66134E-02 -0.91173E-02 3819 0.141E+00 0.472E-01
DAV: 5 -0.309597468362E+03 -0.77168E-03 -0.19741E-02 3819 0.492E-01 0.325E-01
DAV: 6 -0.309596078474E+03 0.13899E-02 -0.82890E-03 3792 0.380E-01 0.118E-01
DAV: 7 -0.309595615153E+03 0.46332E-03 -0.18072E-03 3837 0.186E-01 0.612E-02
DAV: 8 -0.309595400568E+03 0.21458E-03 -0.61255E-04 3810 0.141E-01 0.361E-02
DAV: 9 -0.309595356348E+03 0.44220E-04 -0.22653E-04 3801 0.678E-02 0.247E-02
DAV: 10 -0.309595337084E+03 0.19263E-04 -0.61077E-05 3765 0.309E-02 0.126E-02
DAV: 11 -0.309595321444E+03 0.15641E-04 -0.20287E-05 2433 0.341E-02 0.796E-03
DAV: 12 -0.309595320926E+03 0.51754E-06 -0.17966E-05 2280 0.161E-02
16 F= -.30959532E+03 E0= -.30960452E+03 d E =-.993597E+00
trial-energy change: -0.993597 1 .order -0.983903 -1.309736 -0.658069
step: 0.6831(harm= 0.7358) dis= 0.12735 next Energy= -309.886444 (dE=-0.128E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.309199296617E+03 0.39602E+00 -0.33132E+02 3264 0.528E+01 0.367E+00
DAV: 2 -0.309914570087E+03 -0.71527E+00 -0.81872E+00 3837 0.783E+00 0.186E+00
DAV: 3 -0.309907458780E+03 0.71113E-02 -0.12310E-01 3882 0.112E+00 0.119E+00
DAV: 4 -0.309912235430E+03 -0.47766E-02 -0.71328E-02 3765 0.121E+00 0.405E-01
DAV: 5 -0.309913020110E+03 -0.78468E-03 -0.16327E-02 3747 0.408E-01 0.284E-01
DAV: 6 -0.309912274347E+03 0.74576E-03 -0.53554E-03 3765 0.290E-01 0.113E-01
DAV: 7 -0.309912205984E+03 0.68363E-04 -0.12021E-03 3828 0.993E-02 0.539E-02
DAV: 8 -0.309912162087E+03 0.43897E-04 -0.12205E-04 3729 0.499E-02 0.219E-02
DAV: 9 -0.309912158113E+03 0.39739E-05 -0.65424E-05 3693 0.440E-02
17 F= -.30991216E+03 E0= -.30992014E+03 d E =-.131043E+01
curvature: -1.15 expect dE=-0.370E+01 dE for cont linesearch -0.337E-02
trial: gam= 0.87648 g(F)= 0.323E+01 g(S)= 0.000E+00 ort = 0.183E+00 (trialstep = 0.398E+00)
search vector abs. value= 0.123E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.309446365798E+03 0.46580E+00 -0.57970E+02 3264 0.697E+01 0.497E+00
DAV: 2 -0.310861528079E+03 -0.14152E+01 -0.15988E+01 3846 0.107E+01 0.257E+00
DAV: 3 -0.310836336531E+03 0.25192E-01 -0.22370E-01 3819 0.160E+00 0.163E+00
DAV: 4 -0.310841265742E+03 -0.49292E-02 -0.14539E-01 3846 0.171E+00 0.580E-01
DAV: 5 -0.310843209001E+03 -0.19433E-02 -0.33638E-02 3747 0.578E-01 0.407E-01
DAV: 6 -0.310841898498E+03 0.13105E-02 -0.10748E-02 3765 0.392E-01 0.166E-01
DAV: 7 -0.310841713812E+03 0.18469E-03 -0.32667E-03 3810 0.158E-01 0.757E-02
DAV: 8 -0.310841639324E+03 0.74487E-04 -0.31940E-04 3801 0.675E-02 0.328E-02
DAV: 9 -0.310841630297E+03 0.90279E-05 -0.11891E-04 3693 0.515E-02 0.211E-02
DAV: 10 -0.310841624296E+03 0.60006E-05 -0.33947E-05 3009 0.347E-02
18 F= -.31084162E+03 E0= -.31085004E+03 d E =-.929466E+00
trial-energy change: -0.929466 1 .order -0.934524 -1.347978 -0.521070
step: 0.6645(harm= 0.6481) dis= 0.11681 next Energy= -311.014996 (dE=-0.110E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.310441050309E+03 0.40058E+00 -0.26154E+02 3264 0.469E+01 0.323E+00
DAV: 2 -0.311013089429E+03 -0.57204E+00 -0.64805E+00 3864 0.693E+00 0.162E+00
DAV: 3 -0.311006528395E+03 0.65610E-02 -0.87898E-02 3846 0.996E-01 0.103E+00
DAV: 4 -0.311010401796E+03 -0.38734E-02 -0.56326E-02 3819 0.109E+00 0.365E-01
DAV: 5 -0.311010772811E+03 -0.37101E-03 -0.16544E-02 3801 0.397E-01 0.265E-01
DAV: 6 -0.311010064471E+03 0.70834E-03 -0.39293E-03 3783 0.236E-01 0.131E-01
DAV: 7 -0.311009686092E+03 0.37838E-03 -0.14297E-03 3846 0.146E-01 0.650E-02
DAV: 8 -0.311009374498E+03 0.31159E-03 -0.30915E-04 3792 0.110E-01 0.552E-02
DAV: 9 -0.311009613193E+03 -0.23870E-03 -0.15288E-04 3756 0.733E-02 0.560E-02
DAV: 10 -0.311010010139E+03 -0.39695E-03 -0.53000E-04 4449 0.176E-01 0.483E-02
DAV: 11 -0.311011060288E+03 -0.10501E-02 -0.24244E-03 4503 0.420E-01 0.748E-02
DAV: 12 -0.311010896297E+03 0.16399E-03 -0.14218E-03 3675 0.127E-01 0.930E-02
DAV: 13 -0.311010380664E+03 0.51563E-03 -0.57752E-04 4620 0.181E-01 0.636E-02
DAV: 14 -0.311007061836E+03 0.33188E-02 -0.10643E-02 4656 0.937E-01 0.897E-02
DAV: 15 -0.311010055763E+03 -0.29939E-02 -0.30508E-02 3810 0.542E-01 0.428E-01
DAV: 16 -0.311008183790E+03 0.18720E-02 -0.52869E-02 4458 0.714E-01 0.150E-01
DAV: 17 -0.311008463543E+03 -0.27975E-03 -0.33205E-03 3585 0.129E-01 0.107E-01
DAV: 18 -0.311007929083E+03 0.53446E-03 -0.22565E-04 4071 0.125E-01 0.106E-01
DAV: 19 -0.311007560589E+03 0.36849E-03 -0.21387E-04 3837 0.726E-02 0.854E-02
DAV: 20 -0.311007482058E+03 0.78531E-04 -0.48052E-05 3585 0.217E-02 0.765E-02
DAV: 21 -0.311007375196E+03 0.10686E-03 -0.20378E-05 2388 0.210E-02 0.639E-02
DAV: 22 -0.311007680038E+03 -0.30484E-03 -0.92629E-04 3819 0.140E-01 0.936E-02
DAV: 23 -0.311007715187E+03 -0.35149E-04 -0.15706E-04 3675 0.344E-02 0.101E-01
DAV: 24 -0.311007467982E+03 0.24721E-03 -0.90601E-05 3342 0.638E-02 0.837E-02
DAV: 25 -0.311007194960E+03 0.27302E-03 -0.28130E-04 4062 0.992E-02 0.600E-02
DAV: 26 -0.311007189306E+03 0.56531E-05 -0.14449E-04 3666 0.312E-02 0.426E-02
DAV: 27 -0.311007188217E+03 0.10898E-05 -0.16099E-06 2253 0.417E-03
19 F= -.31100719E+03 E0= -.31101983E+03 d E =-.109503E+01
curvature: -1.17 expect dE=-0.297E+01 dE for cont linesearch -0.235E-03
trial: gam= 0.95006 g(F)= 0.254E+01 g(S)= 0.000E+00 ort =-0.496E-01 (trialstep = 0.409E+00)
search vector abs. value= 0.135E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.310257871786E+03 0.74932E+00 -0.66007E+02 3264 0.738E+01 0.530E+00
DAV: 2 -0.311796885256E+03 -0.15390E+01 -0.17668E+01 3756 0.113E+01 0.267E+00
DAV: 3 -0.311780356450E+03 0.16529E-01 -0.27249E-01 3882 0.163E+00 0.169E+00
DAV: 4 -0.311789434771E+03 -0.90783E-02 -0.14360E-01 3792 0.158E+00 0.632E-01
DAV: 5 -0.311791832227E+03 -0.23975E-02 -0.37991E-02 3837 0.611E-01 0.393E-01
DAV: 6 -0.311790588041E+03 0.12442E-02 -0.86663E-03 3792 0.378E-01 0.192E-01
DAV: 7 -0.311790308902E+03 0.27914E-03 -0.31640E-03 3864 0.199E-01 0.790E-02
DAV: 8 -0.311790175977E+03 0.13293E-03 -0.39166E-04 3864 0.953E-02 0.362E-02
DAV: 9 -0.311790113827E+03 0.62150E-04 -0.12712E-04 3783 0.654E-02 0.168E-02
DAV: 10 -0.311790077949E+03 0.35878E-04 -0.33757E-05 3153 0.513E-02 0.917E-03
DAV: 11 -0.311790071423E+03 0.65266E-05 -0.45627E-05 3486 0.400E-02
20 F= -.31179007E+03 E0= -.31179811E+03 d E =-.782883E+00
trial-energy change: -0.782883 1 .order -0.784014 -1.020883 -0.547144
step: 0.8822(harm= 0.8822) dis= 0.13930 next Energy= -312.107164 (dE=-0.110E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.309925785674E+03 0.18643E+01 -0.87896E+02 3264 0.853E+01 0.626E+00
DAV: 2 -0.312127061715E+03 -0.22013E+01 -0.25204E+01 3738 0.134E+01 0.319E+00
DAV: 3 -0.312096335668E+03 0.30726E-01 -0.37502E-01 3882 0.194E+00 0.200E+00
DAV: 4 -0.312108631509E+03 -0.12296E-01 -0.20266E-01 3792 0.188E+00 0.707E-01
DAV: 5 -0.312112026348E+03 -0.33948E-02 -0.30690E-02 3702 0.641E-01 0.420E-01
DAV: 6 -0.312111179348E+03 0.84700E-03 -0.13778E-02 3765 0.480E-01 0.142E-01
DAV: 7 -0.312111111761E+03 0.67587E-04 -0.25363E-03 3864 0.154E-01 0.564E-02
DAV: 8 -0.312111101492E+03 0.10270E-04 -0.22567E-04 3711 0.594E-02 0.259E-02
DAV: 9 -0.312111097045E+03 0.44468E-05 -0.38059E-05 2964 0.242E-02
21 F= -.31211110E+03 E0= -.31211928E+03 d E =-.110391E+01
curvature: -2.40 expect dE=-0.587E+01 dE for cont linesearch -0.111E-03
trial: gam= 0.85219 g(F)= 0.245E+01 g(S)= 0.000E+00 ort = 0.250E-01 (trialstep = 0.504E+00)
search vector abs. value= 0.123E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.310531372676E+03 0.15797E+01 -0.92101E+02 3264 0.876E+01 0.633E+00
DAV: 2 -0.312902850145E+03 -0.23715E+01 -0.26623E+01 3765 0.137E+01 0.332E+00
DAV: 3 -0.312861776436E+03 0.41074E-01 -0.38349E-01 3873 0.195E+00 0.207E+00
DAV: 4 -0.312869791741E+03 -0.80153E-02 -0.20214E-01 3774 0.196E+00 0.708E-01
DAV: 5 -0.312873139816E+03 -0.33481E-02 -0.37717E-02 3684 0.660E-01 0.428E-01
DAV: 6 -0.312872250184E+03 0.88963E-03 -0.13976E-02 3720 0.451E-01 0.155E-01
DAV: 7 -0.312872120054E+03 0.13013E-03 -0.20820E-03 3729 0.132E-01 0.815E-02
DAV: 8 -0.312872045421E+03 0.74633E-04 -0.36801E-04 3747 0.770E-02 0.344E-02
DAV: 9 -0.312872045867E+03 -0.44568E-06 -0.11650E-04 3738 0.424E-02 0.257E-02
DAV: 10 -0.312872033268E+03 0.12599E-04 -0.44476E-05 3135 0.319E-02 0.620E-03
DAV: 11 -0.312872033599E+03 -0.33152E-06 -0.14310E-05 2289 0.145E-02
22 F= -.31287203E+03 E0= -.31288007E+03 d E =-.760937E+00
trial-energy change: -0.760937 1 .order -0.761047 -1.246237 -0.275858
step: 0.6472(harm= 0.6472) dis= 0.08422 next Energy= -312.911354 (dE=-0.800E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.312760615752E+03 0.11142E+00 -0.74632E+01 3264 0.250E+01 0.167E+00
DAV: 2 -0.312909396537E+03 -0.14878E+00 -0.16821E+00 3801 0.353E+00 0.812E-01
DAV: 3 -0.312909252888E+03 0.14365E-03 -0.21984E-02 3990 0.465E-01 0.515E-01
DAV: 4 -0.312910872326E+03 -0.16194E-02 -0.13590E-02 3621 0.560E-01 0.171E-01
DAV: 5 -0.312910962071E+03 -0.89745E-04 -0.32585E-03 3819 0.190E-01 0.129E-01
DAV: 6 -0.312910813608E+03 0.14846E-03 -0.10844E-03 3711 0.126E-01 0.467E-02
DAV: 7 -0.312910806618E+03 0.69897E-05 -0.19447E-04 3738 0.414E-02 0.228E-02
DAV: 8 -0.312910801243E+03 0.53750E-05 -0.16882E-05 2217 0.165E-02
23 F= -.31291080E+03 E0= -.31291882E+03 d E =-.799704E+00
curvature: -1.61 expect dE=-0.269E+01 dE for cont linesearch -0.266E-05
trial: gam= 0.67947 g(F)= 0.167E+01 g(S)= 0.000E+00 ort =-0.450E-02 (trialstep = 0.533E+00)
search vector abs. value= 0.735E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.312073199236E+03 0.83761E+00 -0.60280E+02 3264 0.708E+01 0.499E+00
DAV: 2 -0.313503207008E+03 -0.14300E+01 -0.16069E+01 3846 0.107E+01 0.258E+00
DAV: 3 -0.313480447754E+03 0.22759E-01 -0.22027E-01 3837 0.156E+00 0.161E+00
DAV: 4 -0.313486393416E+03 -0.59457E-02 -0.12427E-01 3819 0.164E+00 0.553E-01
DAV: 5 -0.313488616484E+03 -0.22231E-02 -0.28771E-02 3756 0.553E-01 0.363E-01
DAV: 6 -0.313487674967E+03 0.94152E-03 -0.91637E-03 3747 0.360E-01 0.148E-01
DAV: 7 -0.313487546397E+03 0.12857E-03 -0.19770E-03 3864 0.124E-01 0.733E-02
DAV: 8 -0.313487463690E+03 0.82707E-04 -0.26130E-04 3738 0.634E-02 0.325E-02
DAV: 9 -0.313487452958E+03 0.10732E-04 -0.10900E-04 3738 0.485E-02 0.224E-02
DAV: 10 -0.313487444432E+03 0.85257E-05 -0.37507E-05 3324 0.341E-02
24 F= -.31348744E+03 E0= -.31349564E+03 d E =-.576643E+00
trial-energy change: -0.576643 1 .order -0.582833 -0.885940 -0.279726
step: 0.8034(harm= 0.7783) dis= 0.09489 next Energy= -313.557740 (dE=-0.647E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.313239774383E+03 0.24768E+00 -0.15594E+02 3264 0.361E+01 0.244E+00
DAV: 2 -0.313555297589E+03 -0.31552E+00 -0.35648E+00 3792 0.512E+00 0.120E+00
DAV: 3 -0.313553133742E+03 0.21638E-02 -0.48724E-02 3918 0.719E-01 0.758E-01
DAV: 4 -0.313555775857E+03 -0.26421E-02 -0.28408E-02 3774 0.818E-01 0.250E-01
DAV: 5 -0.313556107284E+03 -0.33143E-03 -0.69592E-03 3828 0.277E-01 0.183E-01
DAV: 6 -0.313555788730E+03 0.31855E-03 -0.24230E-03 3729 0.192E-01 0.647E-02
DAV: 7 -0.313555767776E+03 0.20954E-04 -0.41671E-04 3918 0.593E-02 0.329E-02
DAV: 8 -0.313555750387E+03 0.17389E-04 -0.56717E-05 2901 0.300E-02 0.160E-02
DAV: 9 -0.313555744903E+03 0.54840E-05 -0.18795E-05 2415 0.254E-02
25 F= -.31355574E+03 E0= -.31356431E+03 d E =-.644944E+00
curvature: -1.70 expect dE=-0.310E+01 dE for cont linesearch -0.361E-04
trial: gam= 1.04693 g(F)= 0.182E+01 g(S)= 0.000E+00 ort =-0.125E-01 (trialstep = 0.438E+00)
search vector abs. value= 0.985E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.312945238173E+03 0.61051E+00 -0.51319E+02 3264 0.650E+01 0.461E+00
DAV: 2 -0.314088232240E+03 -0.11430E+01 -0.13124E+01 3864 0.977E+00 0.237E+00
DAV: 3 -0.314076759073E+03 0.11473E-01 -0.19075E-01 3846 0.141E+00 0.151E+00
DAV: 4 -0.314085073771E+03 -0.83147E-02 -0.12248E-01 3837 0.153E+00 0.528E-01
DAV: 5 -0.314086167292E+03 -0.10935E-02 -0.20462E-02 3648 0.526E-01 0.357E-01
DAV: 6 -0.314085119988E+03 0.10473E-02 -0.10330E-02 3774 0.413E-01 0.122E-01
DAV: 7 -0.314085121466E+03 -0.14782E-05 -0.22519E-03 3936 0.126E-01 0.697E-02
DAV: 8 -0.314085071305E+03 0.50161E-04 -0.28033E-04 3792 0.549E-02 0.290E-02
DAV: 9 -0.314085071246E+03 0.58906E-07 -0.78663E-05 3675 0.329E-02
26 F= -.31408507E+03 E0= -.31409298E+03 d E =-.529326E+00
trial-energy change: -0.529326 1 .order -0.532511 -0.790904 -0.274117
step: 0.6844(harm= 0.6701) dis= 0.09291 next Energy= -314.161661 (dE=-0.606E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.313834444743E+03 0.25063E+00 -0.16277E+02 3264 0.366E+01 0.253E+00
DAV: 2 -0.314156854491E+03 -0.32241E+00 -0.37329E+00 3864 0.527E+00 0.126E+00
DAV: 3 -0.314155632377E+03 0.12221E-02 -0.52158E-02 3837 0.739E-01 0.802E-01
DAV: 4 -0.314159495874E+03 -0.38635E-02 -0.37663E-02 3765 0.864E-01 0.284E-01
DAV: 5 -0.314159469336E+03 0.26538E-04 -0.66465E-03 3720 0.303E-01 0.207E-01
DAV: 6 -0.314159044533E+03 0.42480E-03 -0.32831E-03 3729 0.235E-01 0.632E-02
DAV: 7 -0.314159049808E+03 -0.52748E-05 -0.58249E-04 3855 0.726E-02 0.309E-02
DAV: 8 -0.314159043943E+03 0.58641E-05 -0.66243E-05 2820 0.239E-02
27 F= -.31415904E+03 E0= -.31416702E+03 d E =-.603299E+00
curvature: -1.82 expect dE=-0.244E+01 dE for cont linesearch -0.739E-04
trial: gam= 0.70386 g(F)= 0.134E+01 g(S)= 0.000E+00 ort =-0.200E-01 (trialstep = 0.487E+00)
search vector abs. value= 0.620E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.313702557748E+03 0.45649E+00 -0.40581E+02 3264 0.580E+01 0.415E+00
DAV: 2 -0.314589985400E+03 -0.88743E+00 -0.10218E+01 3792 0.868E+00 0.210E+00
DAV: 3 -0.314580586934E+03 0.93985E-02 -0.15939E-01 3909 0.128E+00 0.135E+00
DAV: 4 -0.314586725503E+03 -0.61386E-02 -0.94301E-02 3783 0.135E+00 0.480E-01
DAV: 5 -0.314587930277E+03 -0.12048E-02 -0.19412E-02 3684 0.478E-01 0.329E-01
DAV: 6 -0.314587007721E+03 0.92256E-03 -0.65535E-03 3756 0.316E-01 0.148E-01
DAV: 7 -0.314586888231E+03 0.11949E-03 -0.19215E-03 3837 0.138E-01 0.646E-02
DAV: 8 -0.314586846883E+03 0.41348E-04 -0.20070E-04 3747 0.534E-02 0.286E-02
DAV: 9 -0.314586835830E+03 0.11053E-04 -0.59403E-05 3675 0.374E-02 0.114E-02
DAV: 10 -0.314586831287E+03 0.45422E-05 -0.12469E-05 2307 0.199E-02
28 F= -.31458683E+03 E0= -.31459493E+03 d E =-.427787E+00
trial-energy change: -0.427787 1 .order -0.427068 -0.647371 -0.206764
step: 0.7158(harm= 0.7158) dis= 0.07229 next Energy= -314.634626 (dE=-0.476E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314456332302E+03 0.13050E+00 -0.89434E+01 3264 0.273E+01 0.189E+00
DAV: 2 -0.314632485309E+03 -0.17615E+00 -0.20403E+00 3792 0.391E+00 0.933E-01
DAV: 3 -0.314631836826E+03 0.64848E-03 -0.30158E-02 3918 0.558E-01 0.603E-01
DAV: 4 -0.314633801595E+03 -0.19648E-02 -0.20195E-02 3711 0.640E-01 0.212E-01
DAV: 5 -0.314633893596E+03 -0.92002E-04 -0.41834E-03 3729 0.226E-01 0.157E-01
DAV: 6 -0.314633648634E+03 0.24496E-03 -0.14830E-03 3747 0.154E-01 0.626E-02
DAV: 7 -0.314633633785E+03 0.14849E-04 -0.34745E-04 3855 0.580E-02 0.289E-02
DAV: 8 -0.314633624440E+03 0.93458E-05 -0.31066E-05 2982 0.244E-02
29 F= -.31463362E+03 E0= -.31464184E+03 d E =-.474580E+00
curvature: -1.67 expect dE=-0.200E+01 dE for cont linesearch -0.345E-04
trial: gam= 0.84214 g(F)= 0.120E+01 g(S)= 0.000E+00 ort =-0.113E-01 (trialstep = 0.533E+00)
search vector abs. value= 0.558E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.313931253054E+03 0.70238E+00 -0.46109E+02 3264 0.620E+01 0.443E+00
DAV: 2 -0.315007234672E+03 -0.10760E+01 -0.12414E+01 3846 0.942E+00 0.230E+00
DAV: 3 -0.314981432126E+03 0.25803E-01 -0.18351E-01 3828 0.146E+00 0.144E+00
DAV: 4 -0.314986697486E+03 -0.52654E-02 -0.10559E-01 3774 0.149E+00 0.509E-01
DAV: 5 -0.314989413593E+03 -0.27161E-02 -0.23099E-02 3693 0.469E-01 0.328E-01
DAV: 6 -0.314988636590E+03 0.77700E-03 -0.76515E-03 3774 0.336E-01 0.113E-01
DAV: 7 -0.314988549618E+03 0.86972E-04 -0.90045E-04 3774 0.966E-02 0.568E-02
DAV: 8 -0.314988530340E+03 0.19278E-04 -0.16965E-04 3729 0.552E-02 0.289E-02
DAV: 9 -0.314988523263E+03 0.70772E-05 -0.51949E-05 3306 0.295E-02
30 F= -.31498852E+03 E0= -.31499659E+03 d E =-.354899E+00
trial-energy change: -0.354899 1 .order -0.360509 -0.634721 -0.086297
step: 0.6232(harm= 0.6168) dis= 0.06274 next Energy= -314.995811 (dE=-0.362E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314969408244E+03 0.19122E-01 -0.13263E+01 3264 0.105E+01 0.717E-01
DAV: 2 -0.314995429968E+03 -0.26022E-01 -0.30343E-01 3828 0.149E+00 0.364E-01
DAV: 3 -0.314995080028E+03 0.34994E-03 -0.60880E-03 3918 0.236E-01 0.232E-01
DAV: 4 -0.314995251189E+03 -0.17116E-03 -0.21917E-03 3738 0.182E-01 0.109E-01
DAV: 5 -0.314995421729E+03 -0.17054E-03 -0.84784E-04 3666 0.979E-02 0.470E-02
DAV: 6 -0.314995400397E+03 0.21332E-04 -0.15262E-04 3702 0.529E-02 0.229E-02
DAV: 7 -0.314995400975E+03 -0.57705E-06 -0.54177E-05 3657 0.212E-02
31 F= -.31499540E+03 E0= -.31500348E+03 d E =-.361777E+00
curvature: -1.43 expect dE=-0.149E+01 dE for cont linesearch -0.146E-04
trial: gam= 0.79613 g(F)= 0.104E+01 g(S)= 0.000E+00 ort =-0.753E-02 (trialstep = 0.551E+00)
search vector abs. value= 0.456E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314527173582E+03 0.46823E+00 -0.38603E+02 3264 0.565E+01 0.397E+00
DAV: 2 -0.315363448144E+03 -0.83627E+00 -0.96409E+00 3855 0.838E+00 0.203E+00
DAV: 3 -0.315349788731E+03 0.13659E-01 -0.16170E-01 3801 0.126E+00 0.130E+00
DAV: 4 -0.315354903322E+03 -0.51146E-02 -0.85757E-02 3801 0.116E+00 0.533E-01
DAV: 5 -0.315357744874E+03 -0.28416E-02 -0.26543E-02 3756 0.471E-01 0.321E-01
DAV: 6 -0.315356692247E+03 0.10526E-02 -0.50225E-03 3720 0.293E-01 0.163E-01
DAV: 7 -0.315356589020E+03 0.10323E-03 -0.24036E-03 3828 0.163E-01 0.610E-02
DAV: 8 -0.315356559151E+03 0.29869E-04 -0.17025E-04 3783 0.525E-02 0.301E-02
DAV: 9 -0.315356551669E+03 0.74821E-05 -0.47653E-05 3387 0.283E-02
32 F= -.31535655E+03 E0= -.31536445E+03 d E =-.361151E+00
trial-energy change: -0.361151 1 .order -0.362331 -0.567222 -0.157440
step: 0.7679(harm= 0.7627) dis= 0.08368 next Energy= -315.387471 (dE=-0.392E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315269753304E+03 0.86806E-01 -0.59863E+01 3264 0.223E+01 0.153E+00
DAV: 2 -0.315385326209E+03 -0.11557E+00 -0.13519E+00 3846 0.316E+00 0.762E-01
DAV: 3 -0.315384426962E+03 0.89925E-03 -0.29807E-02 3819 0.493E-01 0.497E-01
DAV: 4 -0.315385174445E+03 -0.74748E-03 -0.14035E-02 3855 0.378E-01 0.261E-01
DAV: 5 -0.315385832257E+03 -0.65781E-03 -0.60389E-03 3702 0.237E-01 0.114E-01
DAV: 6 -0.315385705603E+03 0.12665E-03 -0.72403E-04 3747 0.108E-01 0.749E-02
DAV: 7 -0.315385667714E+03 0.37889E-04 -0.58692E-04 3720 0.905E-02 0.254E-02
DAV: 8 -0.315385664048E+03 0.36661E-05 -0.53763E-05 3243 0.282E-02
33 F= -.31538566E+03 E0= -.31539355E+03 d E =-.390263E+00
curvature: -1.69 expect dE=-0.170E+01 dE for cont linesearch -0.606E-04
trial: gam= 0.94346 g(F)= 0.101E+01 g(S)= 0.000E+00 ort =-0.128E-01 (trialstep = 0.537E+00)
search vector abs. value= 0.504E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314909642893E+03 0.47602E+00 -0.39382E+02 3264 0.570E+01 0.400E+00
DAV: 2 -0.315738960988E+03 -0.82932E+00 -0.95507E+00 3792 0.843E+00 0.201E+00
DAV: 3 -0.315732681538E+03 0.62794E-02 -0.14799E-01 3936 0.120E+00 0.131E+00
DAV: 4 -0.315741239799E+03 -0.85583E-02 -0.98079E-02 3792 0.137E+00 0.469E-01
DAV: 5 -0.315741580620E+03 -0.34082E-03 -0.17105E-02 3693 0.484E-01 0.339E-01
DAV: 6 -0.315740453666E+03 0.11270E-02 -0.85612E-03 3720 0.375E-01 0.117E-01
DAV: 7 -0.315740450046E+03 0.36210E-05 -0.19082E-03 3927 0.121E-01 0.629E-02
DAV: 8 -0.315740409295E+03 0.40751E-04 -0.17343E-04 3720 0.443E-02 0.279E-02
DAV: 9 -0.315740404700E+03 0.45952E-05 -0.52966E-05 3639 0.273E-02
34 F= -.31574040E+03 E0= -.31574837E+03 d E =-.354741E+00
trial-energy change: -0.354741 1 .order -0.355647 -0.535569 -0.175726
step: 0.8058(harm= 0.7997) dis= 0.10800 next Energy= -315.784194 (dE=-0.399E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315592332936E+03 0.14808E+00 -0.98423E+01 3264 0.286E+01 0.196E+00
DAV: 2 -0.315779735793E+03 -0.18740E+00 -0.21908E+00 3792 0.406E+00 0.961E-01
DAV: 3 -0.315779843514E+03 -0.10772E-03 -0.32901E-02 3954 0.574E-01 0.624E-01
DAV: 4 -0.315782779021E+03 -0.29355E-02 -0.25507E-02 3711 0.701E-01 0.237E-01
DAV: 5 -0.315782596580E+03 0.18244E-03 -0.46123E-03 3720 0.250E-01 0.180E-01
DAV: 6 -0.315782260034E+03 0.33655E-03 -0.19324E-03 3720 0.173E-01 0.719E-02
DAV: 7 -0.315782237105E+03 0.22929E-04 -0.50417E-04 3810 0.721E-02 0.313E-02
DAV: 8 -0.315782229252E+03 0.78531E-05 -0.53357E-05 3549 0.282E-02
35 F= -.31578223E+03 E0= -.31579027E+03 d E =-.396565E+00
curvature: -2.02 expect dE=-0.204E+01 dE for cont linesearch -0.294E-04
trial: gam= 1.00154 g(F)= 0.101E+01 g(S)= 0.000E+00 ort =-0.856E-02 (trialstep = 0.493E+00)
search vector abs. value= 0.605E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315201329765E+03 0.58091E+00 -0.41499E+02 3264 0.588E+01 0.413E+00
DAV: 2 -0.316114205532E+03 -0.91288E+00 -0.10443E+01 3792 0.868E+00 0.212E+00
DAV: 3 -0.316100108774E+03 0.14097E-01 -0.17862E-01 3918 0.130E+00 0.134E+00
DAV: 4 -0.316106828244E+03 -0.67195E-02 -0.87657E-02 3774 0.123E+00 0.551E-01
DAV: 5 -0.316110312845E+03 -0.34846E-02 -0.24065E-02 3648 0.470E-01 0.329E-01
DAV: 6 -0.316109239343E+03 0.10735E-02 -0.54486E-03 3738 0.309E-01 0.154E-01
DAV: 7 -0.316109182908E+03 0.56434E-04 -0.20558E-03 3747 0.140E-01 0.611E-02
DAV: 8 -0.316109150749E+03 0.32159E-04 -0.10092E-04 3747 0.441E-02 0.305E-02
DAV: 9 -0.316109145788E+03 0.49616E-05 -0.51823E-05 3288 0.299E-02
36 F= -.31610915E+03 E0= -.31611734E+03 d E =-.326917E+00
trial-energy change: -0.326917 1 .order -0.330217 -0.492865 -0.167569
step: 0.7731(harm= 0.7463) dis= 0.12353 next Energy= -316.156255 (dE=-0.374E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315880320196E+03 0.22883E+00 -0.13467E+02 3264 0.335E+01 0.231E+00
DAV: 2 -0.316150042726E+03 -0.26972E+00 -0.31065E+00 3792 0.477E+00 0.115E+00
DAV: 3 -0.316148240374E+03 0.18024E-02 -0.50877E-02 3900 0.697E-01 0.729E-01
DAV: 4 -0.316151252495E+03 -0.30121E-02 -0.28615E-02 3675 0.720E-01 0.290E-01
DAV: 5 -0.316152108455E+03 -0.85596E-03 -0.79641E-03 3720 0.258E-01 0.190E-01
DAV: 6 -0.316151733929E+03 0.37453E-03 -0.16373E-03 3747 0.166E-01 0.928E-02
DAV: 7 -0.316151699147E+03 0.34781E-04 -0.64966E-04 3657 0.820E-02 0.344E-02
DAV: 8 -0.316151692007E+03 0.71403E-05 -0.34710E-05 2820 0.248E-02
37 F= -.31615169E+03 E0= -.31616006E+03 d E =-.369463E+00
curvature: -2.23 expect dE=-0.224E+01 dE for cont linesearch -0.294E-03
trial: gam= 0.98126 g(F)= 0.100E+01 g(S)= 0.000E+00 ort =-0.283E-01 (trialstep = 0.490E+00)
search vector abs. value= 0.677E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315490612029E+03 0.66109E+00 -0.45451E+02 3264 0.614E+01 0.435E+00
DAV: 2 -0.316474479601E+03 -0.98387E+00 -0.11254E+01 3792 0.902E+00 0.219E+00
DAV: 3 -0.316462298730E+03 0.12181E-01 -0.17187E-01 3837 0.131E+00 0.139E+00
DAV: 4 -0.316473036728E+03 -0.10738E-01 -0.11429E-01 3711 0.154E+00 0.507E-01
DAV: 5 -0.316473646998E+03 -0.61027E-03 -0.22840E-02 3648 0.501E-01 0.379E-01
DAV: 6 -0.316472193437E+03 0.14536E-02 -0.11289E-02 3729 0.411E-01 0.110E-01
DAV: 7 -0.316472158314E+03 0.35123E-04 -0.16506E-03 3819 0.120E-01 0.500E-02
DAV: 8 -0.316472136167E+03 0.22147E-04 -0.12465E-04 3837 0.498E-02 0.210E-02
DAV: 9 -0.316472128458E+03 0.77093E-05 -0.27675E-05 2703 0.228E-02
38 F= -.31647213E+03 E0= -.31648082E+03 d E =-.320436E+00
trial-energy change: -0.320436 1 .order -0.319888 -0.477966 -0.161810
step: 0.7409(harm= 0.7409) dis= 0.12104 next Energy= -316.512988 (dE=-0.361E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.316276930143E+03 0.19521E+00 -0.11913E+02 3264 0.315E+01 0.218E+00
DAV: 2 -0.316508210036E+03 -0.23128E+00 -0.26677E+00 3792 0.443E+00 0.106E+00
DAV: 3 -0.316507255369E+03 0.95467E-03 -0.38332E-02 3810 0.632E-01 0.670E-01
DAV: 4 -0.316510764548E+03 -0.35092E-02 -0.28371E-02 3666 0.793E-01 0.248E-01
DAV: 5 -0.316510719526E+03 0.45021E-04 -0.61875E-03 3747 0.264E-01 0.199E-01
DAV: 6 -0.316510265495E+03 0.45403E-03 -0.26926E-03 3765 0.201E-01 0.620E-02
DAV: 7 -0.316510233510E+03 0.31985E-04 -0.46726E-04 3864 0.757E-02 0.280E-02
DAV: 8 -0.316510209728E+03 0.23782E-04 -0.39260E-05 3423 0.378E-02 0.146E-02
DAV: 9 -0.316510190617E+03 0.19111E-04 -0.27997E-05 2811 0.378E-02 0.753E-03
DAV: 10 -0.316510176268E+03 0.14349E-04 -0.34285E-05 3225 0.429E-02 0.769E-03
DAV: 11 -0.316510169371E+03 0.68970E-05 -0.35967E-05 3279 0.423E-02
39 F= -.31651017E+03 E0= -.31651682E+03 d E =-.358477E+00
curvature: -2.57 expect dE=-0.258E+01 dE for cont linesearch -0.374E-03
trial: gam= 0.89669 g(F)= 0.100E+01 g(S)= 0.000E+00 ort =-0.314E-01 (trialstep = 0.540E+00)
search vector abs. value= 0.639E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.315798279794E+03 0.71190E+00 -0.49905E+02 3264 0.643E+01 0.463E+00
DAV: 2 -0.316867581707E+03 -0.10693E+01 -0.12395E+01 3783 0.956E+00 0.232E+00
DAV: 3 -0.316858144312E+03 0.94374E-02 -0.19552E-01 3936 0.139E+00 0.149E+00
DAV: 4 -0.316869464721E+03 -0.11320E-01 -0.13280E-01 3765 0.158E+00 0.546E-01
DAV: 5 -0.316869668038E+03 -0.20332E-03 -0.22007E-02 3630 0.548E-01 0.387E-01
DAV: 6 -0.316868128461E+03 0.15396E-02 -0.13108E-02 3720 0.460E-01 0.109E-01
DAV: 7 -0.316868131282E+03 -0.28205E-05 -0.18780E-03 3855 0.128E-01 0.514E-02
DAV: 8 -0.316868103211E+03 0.28070E-04 -0.12583E-04 3837 0.487E-02 0.217E-02
DAV: 9 -0.316868083503E+03 0.19708E-04 -0.21621E-05 2667 0.330E-02 0.771E-03
DAV: 10 -0.316868074342E+03 0.91605E-05 -0.23526E-05 2712 0.289E-02
40 F= -.31686807E+03 E0= -.31687650E+03 d E =-.357905E+00
trial-energy change: -0.357905 1 .order -0.357022 -0.526747 -0.187296
step: 0.8313(harm= 0.8383) dis= 0.11217 next Energy= -316.918672 (dE=-0.409E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.316634842578E+03 0.23324E+00 -0.14495E+02 3264 0.347E+01 0.245E+00
DAV: 2 -0.316914425897E+03 -0.27958E+00 -0.32791E+00 3783 0.496E+00 0.119E+00
DAV: 3 -0.316914096625E+03 0.32927E-03 -0.49519E-02 3927 0.709E-01 0.764E-01
DAV: 4 -0.316918476458E+03 -0.43798E-02 -0.38707E-02 3684 0.866E-01 0.292E-01
DAV: 5 -0.316918117508E+03 0.35895E-03 -0.67771E-03 3702 0.303E-01 0.217E-01
DAV: 6 -0.316917591452E+03 0.52606E-03 -0.38014E-03 3720 0.243E-01 0.600E-02
DAV: 7 -0.316917595604E+03 -0.41518E-05 -0.54930E-04 3864 0.700E-02 0.282E-02
DAV: 8 -0.316917587530E+03 0.80737E-05 -0.25143E-05 2622 0.226E-02
41 F= -.31691759E+03 E0= -.31692665E+03 d E =-.407418E+00
curvature: -2.75 expect dE=-0.297E+01 dE for cont linesearch -0.101E-04
trial: gam= 1.01074 g(F)= 0.108E+01 g(S)= 0.000E+00 ort =-0.485E-02 (trialstep = 0.503E+00)
search vector abs. value= 0.760E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.316100501608E+03 0.81709E+00 -0.52621E+02 3264 0.663E+01 0.479E+00
DAV: 2 -0.317268711142E+03 -0.11682E+01 -0.13459E+01 3792 0.994E+00 0.242E+00
DAV: 3 -0.317254176439E+03 0.14535E-01 -0.20156E-01 3900 0.147E+00 0.154E+00
DAV: 4 -0.317265182542E+03 -0.11006E-01 -0.13774E-01 3756 0.167E+00 0.556E-01
DAV: 5 -0.317265916271E+03 -0.73373E-03 -0.26761E-02 3621 0.568E-01 0.396E-01
DAV: 6 -0.317264399426E+03 0.15168E-02 -0.12903E-02 3738 0.447E-01 0.115E-01
DAV: 7 -0.317264352006E+03 0.47420E-04 -0.17932E-03 3801 0.133E-01 0.537E-02
DAV: 8 -0.317264316182E+03 0.35824E-04 -0.16987E-04 3720 0.605E-02 0.249E-02
DAV: 9 -0.317264296454E+03 0.19728E-04 -0.41425E-05 3306 0.447E-02 0.973E-03
DAV: 10 -0.317264295420E+03 0.10334E-05 -0.38002E-05 3342 0.334E-02
42 F= -.31726430E+03 E0= -.31726918E+03 d E =-.346708E+00
trial-energy change: -0.346708 1 .order -0.348909 -0.542280 -0.155538
step: 0.7158(harm= 0.7055) dis= 0.08008 next Energy= -317.297003 (dE=-0.379E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317111713207E+03 0.15258E+00 -0.94062E+01 3264 0.281E+01 0.196E+00
DAV: 2 -0.317294695124E+03 -0.18298E+00 -0.21240E+00 3792 0.399E+00 0.958E-01
DAV: 3 -0.317294094497E+03 0.60063E-03 -0.30040E-02 3882 0.564E-01 0.607E-01
DAV: 4 -0.317297020141E+03 -0.29256E-02 -0.23188E-02 3585 0.695E-01 0.224E-01
DAV: 5 -0.317296894053E+03 0.12609E-03 -0.47482E-03 3729 0.239E-01 0.174E-01
DAV: 6 -0.317296569153E+03 0.32490E-03 -0.22119E-03 3702 0.182E-01 0.512E-02
DAV: 7 -0.317296569139E+03 0.13337E-07 -0.35299E-04 3684 0.596E-02 0.228E-02
DAV: 8 -0.317296567998E+03 0.11419E-05 -0.17763E-05 2523 0.184E-02
43 F= -.31729657E+03 E0= -.31730100E+03 d E =-.378980E+00
curvature: -2.48 expect dE=-0.211E+01 dE for cont linesearch -0.285E-05
trial: gam= 0.74659 g(F)= 0.850E+00 g(S)= 0.000E+00 ort =-0.295E-02 (trialstep = 0.546E+00)
search vector abs. value= 0.508E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.316712515749E+03 0.58405E+00 -0.41213E+02 3264 0.589E+01 0.416E+00
DAV: 2 -0.317598211149E+03 -0.88570E+00 -0.10054E+01 3765 0.862E+00 0.209E+00
DAV: 3 -0.317589073368E+03 0.91378E-02 -0.14380E-01 3891 0.122E+00 0.132E+00
DAV: 4 -0.317597993282E+03 -0.89199E-02 -0.95607E-02 3747 0.143E+00 0.458E-01
DAV: 5 -0.317598212233E+03 -0.21895E-03 -0.19890E-02 3738 0.471E-01 0.343E-01
DAV: 6 -0.317597017706E+03 0.11945E-02 -0.94534E-03 3756 0.379E-01 0.100E-01
DAV: 7 -0.317596986431E+03 0.31275E-04 -0.13658E-03 3855 0.115E-01 0.474E-02
DAV: 8 -0.317596963362E+03 0.23069E-04 -0.11957E-04 3756 0.484E-02 0.215E-02
DAV: 9 -0.317596953194E+03 0.10167E-04 -0.26289E-05 2658 0.225E-02 0.795E-03
DAV: 10 -0.317596950011E+03 0.31840E-05 -0.98855E-06 2298 0.130E-02
44 F= -.31759695E+03 E0= -.31760149E+03 d E =-.300382E+00
trial-energy change: -0.300382 1 .order -0.299449 -0.462894 -0.136004
step: 0.7674(harm= 0.7727) dis= 0.06664 next Energy= -317.624639 (dE=-0.328E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317490334871E+03 0.10662E+00 -0.68088E+01 3264 0.240E+01 0.166E+00
DAV: 2 -0.317623053987E+03 -0.13272E+00 -0.15193E+00 3792 0.337E+00 0.809E-01
DAV: 3 -0.317622593379E+03 0.46061E-03 -0.20312E-02 3864 0.465E-01 0.508E-01
DAV: 4 -0.317624561203E+03 -0.19678E-02 -0.15540E-02 3693 0.585E-01 0.182E-01
DAV: 5 -0.317624470210E+03 0.90993E-04 -0.33750E-03 3729 0.194E-01 0.148E-01
DAV: 6 -0.317624229928E+03 0.24028E-03 -0.14375E-03 3747 0.146E-01 0.463E-02
DAV: 7 -0.317624220482E+03 0.94456E-05 -0.27656E-04 3864 0.555E-02 0.202E-02
DAV: 8 -0.317624216055E+03 0.44269E-05 -0.14817E-05 2325 0.173E-02
45 F= -.31762422E+03 E0= -.31762878E+03 d E =-.327648E+00
curvature: -2.31 expect dE=-0.181E+01 dE for cont linesearch -0.205E-05
trial: gam= 0.86007 g(F)= 0.781E+00 g(S)= 0.000E+00 ort =-0.212E-02 (trialstep = 0.590E+00)
search vector abs. value= 0.454E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317066838575E+03 0.55738E+00 -0.40284E+02 3264 0.581E+01 0.414E+00
DAV: 2 -0.317910131526E+03 -0.84329E+00 -0.96891E+00 3846 0.857E+00 0.208E+00
DAV: 3 -0.317903987055E+03 0.61445E-02 -0.13278E-01 3864 0.116E+00 0.132E+00
DAV: 4 -0.317912857691E+03 -0.88706E-02 -0.89587E-02 3819 0.130E+00 0.452E-01
DAV: 5 -0.317912939940E+03 -0.82250E-04 -0.15503E-02 3729 0.466E-01 0.311E-01
DAV: 6 -0.317912019321E+03 0.92062E-03 -0.89206E-03 3828 0.384E-01 0.890E-02
DAV: 7 -0.317912032653E+03 -0.13333E-04 -0.12155E-03 3855 0.104E-01 0.467E-02
DAV: 8 -0.317912011972E+03 0.20681E-04 -0.11753E-04 3756 0.440E-02 0.187E-02
DAV: 9 -0.317912005439E+03 0.65326E-05 -0.18042E-05 2505 0.203E-02
46 F= -.31791201E+03 E0= -.31791700E+03 d E =-.287789E+00
trial-energy change: -0.287789 1 .order -0.287514 -0.459606 -0.115423
step: 0.7879(harm= 0.7879) dis= 0.06933 next Energy= -317.931084 (dE=-0.307E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317843581275E+03 0.68431E-01 -0.45359E+01 3264 0.195E+01 0.136E+00
DAV: 2 -0.317929296509E+03 -0.85715E-01 -0.10014E+00 3828 0.277E+00 0.667E-01
DAV: 3 -0.317929275794E+03 0.20715E-04 -0.13353E-02 3867 0.374E-01 0.423E-01
DAV: 4 -0.317930822373E+03 -0.15466E-02 -0.11004E-02 3693 0.461E-01 0.155E-01
DAV: 5 -0.317930691480E+03 0.13089E-03 -0.19815E-03 3720 0.164E-01 0.117E-01
DAV: 6 -0.317930538742E+03 0.15274E-03 -0.10699E-03 3828 0.131E-01 0.325E-02
DAV: 7 -0.317930540592E+03 -0.18492E-05 -0.17691E-04 3837 0.429E-02 0.176E-02
DAV: 8 -0.317930536629E+03 0.39629E-05 -0.10017E-05 2262 0.158E-02
47 F= -.31793054E+03 E0= -.31793606E+03 d E =-.306321E+00
curvature: -2.29 expect dE=-0.158E+01 dE for cont linesearch -0.168E-04
trial: gam= 0.83570 g(F)= 0.689E+00 g(S)= 0.000E+00 ort =-0.577E-02 (trialstep = 0.630E+00)
search vector abs. value= 0.385E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317345025958E+03 0.58551E+00 -0.39304E+02 3264 0.574E+01 0.408E+00
DAV: 2 -0.318180500778E+03 -0.83547E+00 -0.95956E+00 3828 0.847E+00 0.206E+00
DAV: 3 -0.318172450784E+03 0.80500E-02 -0.13105E-01 3810 0.117E+00 0.131E+00
DAV: 4 -0.318180403766E+03 -0.79530E-02 -0.93050E-02 3810 0.136E+00 0.454E-01
DAV: 5 -0.318180573962E+03 -0.17020E-03 -0.17452E-02 3774 0.480E-01 0.328E-01
DAV: 6 -0.318179495696E+03 0.10783E-02 -0.91984E-03 3783 0.386E-01 0.915E-02
DAV: 7 -0.318179516300E+03 -0.20605E-04 -0.13440E-03 3765 0.111E-01 0.475E-02
DAV: 8 -0.318179492337E+03 0.23964E-04 -0.10540E-04 3738 0.454E-02 0.200E-02
DAV: 9 -0.318179485585E+03 0.67521E-05 -0.26894E-05 2604 0.291E-02
48 F= -.31817949E+03 E0= -.31818374E+03 d E =-.248949E+00
trial-energy change: -0.248949 1 .order -0.250095 -0.430546 -0.069644
step: 0.7539(harm= 0.7511) dis= 0.05967 next Energy= -318.186353 (dE=-0.256E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318156562490E+03 0.22930E-01 -0.15343E+01 3264 0.114E+01 0.787E-01
DAV: 2 -0.318185473399E+03 -0.28911E-01 -0.33880E-01 3801 0.160E+00 0.387E-01
DAV: 3 -0.318185491962E+03 -0.18563E-04 -0.44309E-03 3810 0.218E-01 0.246E-01
DAV: 4 -0.318186103360E+03 -0.61140E-03 -0.38745E-03 3648 0.282E-01 0.913E-02
DAV: 5 -0.318186067692E+03 0.35669E-04 -0.76481E-04 3747 0.981E-02 0.728E-02
DAV: 6 -0.318186007559E+03 0.60132E-04 -0.34767E-04 3666 0.734E-02 0.230E-02
DAV: 7 -0.318186006632E+03 0.92755E-06 -0.76606E-05 3711 0.305E-02
49 F= -.31818601E+03 E0= -.31819019E+03 d E =-.255470E+00
curvature: -2.11 expect dE=-0.120E+01 dE for cont linesearch -0.368E-07
trial: gam= 0.78580 g(F)= 0.568E+00 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.654E+00)
search vector abs. value= 0.294E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.317673400458E+03 0.51261E+00 -0.33684E+02 3264 0.532E+01 0.377E+00
DAV: 2 -0.318402066932E+03 -0.72867E+00 -0.83112E+00 3855 0.781E+00 0.192E+00
DAV: 3 -0.318390769083E+03 0.11298E-01 -0.11327E-01 3792 0.113E+00 0.121E+00
DAV: 4 -0.318397653281E+03 -0.68842E-02 -0.10185E-01 3801 0.144E+00 0.464E-01
DAV: 5 -0.318397591169E+03 0.62112E-04 -0.20030E-02 3774 0.452E-01 0.369E-01
DAV: 6 -0.318396134531E+03 0.14566E-02 -0.10053E-02 3756 0.375E-01 0.102E-01
DAV: 7 -0.318396115286E+03 0.19245E-04 -0.18102E-03 3792 0.131E-01 0.509E-02
DAV: 8 -0.318396076406E+03 0.38880E-04 -0.15137E-04 3891 0.597E-02 0.214E-02
DAV: 9 -0.318396066022E+03 0.10384E-04 -0.55221E-05 3594 0.322E-02 0.893E-03
DAV: 10 -0.318396062735E+03 0.32869E-05 -0.12491E-05 2406 0.184E-02
50 F= -.31839606E+03 E0= -.31840001E+03 d E =-.210056E+00
trial-energy change: -0.210056 1 .order -0.210966 -0.371692 -0.050241
step: 0.7588(harm= 0.7567) dis= 0.05408 next Energy= -318.400064 (dE=-0.214E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318383367350E+03 0.12699E-01 -0.85697E+00 3264 0.849E+00 0.585E-01
DAV: 2 -0.318399764596E+03 -0.16397E-01 -0.19021E-01 3837 0.119E+00 0.290E-01
DAV: 3 -0.318399693625E+03 0.70971E-04 -0.23954E-03 3792 0.166E-01 0.183E-01
DAV: 4 -0.318400026192E+03 -0.33257E-03 -0.23355E-03 3675 0.227E-01 0.708E-02
DAV: 5 -0.318400013315E+03 0.12877E-04 -0.49918E-04 3765 0.715E-02 0.606E-02
DAV: 6 -0.318399972112E+03 0.41204E-04 -0.19539E-04 3765 0.521E-02 0.216E-02
DAV: 7 -0.318399968246E+03 0.38651E-05 -0.63913E-05 3657 0.291E-02
51 F= -.31839997E+03 E0= -.31840390E+03 d E =-.213962E+00
curvature: -1.96 expect dE=-0.853E+00 dE for cont linesearch -0.236E-05
trial: gam= 0.75377 g(F)= 0.435E+00 g(S)= 0.000E+00 ort = 0.188E-02 (trialstep = 0.675E+00)
search vector abs. value= 0.211E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318089837634E+03 0.31013E+00 -0.23675E+02 3264 0.445E+01 0.327E+00
DAV: 2 -0.318566459617E+03 -0.47662E+00 -0.56989E+00 3864 0.656E+00 0.166E+00
DAV: 3 -0.318561479553E+03 0.49801E-02 -0.87243E-02 3828 0.958E-01 0.107E+00
DAV: 4 -0.318567822664E+03 -0.63431E-02 -0.75964E-02 3720 0.116E+00 0.409E-01
DAV: 5 -0.318567371574E+03 0.45109E-03 -0.11966E-02 3900 0.409E-01 0.294E-01
DAV: 6 -0.318566398089E+03 0.97349E-03 -0.75529E-03 3909 0.349E-01 0.757E-02
DAV: 7 -0.318566427707E+03 -0.29617E-04 -0.11079E-03 3918 0.100E-01 0.403E-02
DAV: 8 -0.318566406488E+03 0.21219E-04 -0.75121E-05 3720 0.369E-02 0.165E-02
DAV: 9 -0.318566398676E+03 0.78115E-05 -0.19032E-05 2559 0.218E-02
52 F= -.31856640E+03 E0= -.31857050E+03 d E =-.166430E+00
trial-energy change: -0.166430 1 .order -0.167357 -0.294888 -0.039826
step: 0.7835(harm= 0.7808) dis= 0.04963 next Energy= -318.569585 (dE=-0.170E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318558021399E+03 0.83851E-02 -0.60815E+00 3264 0.713E+00 0.513E-01
DAV: 2 -0.318569188317E+03 -0.11167E-01 -0.13612E-01 3855 0.102E+00 0.257E-01
DAV: 3 -0.318569193382E+03 -0.50648E-05 -0.20834E-03 3792 0.147E-01 0.166E-01
DAV: 4 -0.318569426108E+03 -0.23273E-03 -0.19667E-03 3720 0.190E-01 0.662E-02
DAV: 5 -0.318569401515E+03 0.24594E-04 -0.32866E-04 3837 0.679E-02 0.505E-02
DAV: 6 -0.318569370635E+03 0.30880E-04 -0.19224E-04 3729 0.550E-02 0.141E-02
DAV: 7 -0.318569370619E+03 0.16080E-07 -0.34940E-05 2811 0.201E-02
53 F= -.31856937E+03 E0= -.31857360E+03 d E =-.169402E+00
curvature: -1.89 expect dE=-0.698E+00 dE for cont linesearch -0.322E-05
trial: gam= 0.85279 g(F)= 0.370E+00 g(S)= 0.000E+00 ort =-0.190E-02 (trialstep = 0.697E+00)
search vector abs. value= 0.190E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318225602587E+03 0.34377E+00 -0.23775E+02 3264 0.444E+01 0.329E+00
DAV: 2 -0.318717482908E+03 -0.49188E+00 -0.58250E+00 3783 0.657E+00 0.170E+00
DAV: 3 -0.318711262170E+03 0.62207E-02 -0.94570E-02 3891 0.981E-01 0.109E+00
DAV: 4 -0.318718628176E+03 -0.73660E-02 -0.76608E-02 3738 0.119E+00 0.407E-01
DAV: 5 -0.318718784799E+03 -0.15662E-03 -0.13330E-02 3747 0.403E-01 0.302E-01
DAV: 6 -0.318717776095E+03 0.10087E-02 -0.71501E-03 3891 0.334E-01 0.856E-02
DAV: 7 -0.318717793153E+03 -0.17058E-04 -0.12915E-03 3765 0.113E-01 0.432E-02
DAV: 8 -0.318717776916E+03 0.16237E-04 -0.10102E-04 3711 0.435E-02 0.177E-02
DAV: 9 -0.318717775030E+03 0.18860E-05 -0.24520E-05 2550 0.225E-02
54 F= -.31871778E+03 E0= -.31872207E+03 d E =-.148404E+00
trial-energy change: -0.148404 1 .order -0.149153 -0.256808 -0.041497
step: 0.8347(harm= 0.8313) dis= 0.05079 next Energy= -318.721871 (dE=-0.153E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318704028152E+03 0.13749E-01 -0.92996E+00 3264 0.879E+00 0.640E-01
DAV: 2 -0.318721432486E+03 -0.17404E-01 -0.21090E-01 3792 0.126E+00 0.325E-01
DAV: 3 -0.318721364939E+03 0.67547E-04 -0.33752E-03 3873 0.185E-01 0.209E-01
DAV: 4 -0.318721812987E+03 -0.44805E-03 -0.31289E-03 3702 0.244E-01 0.829E-02
DAV: 5 -0.318721794170E+03 0.18817E-04 -0.55721E-04 3738 0.825E-02 0.650E-02
DAV: 6 -0.318721744215E+03 0.49955E-04 -0.29369E-04 3693 0.667E-02 0.193E-02
DAV: 7 -0.318721744467E+03 -0.25187E-06 -0.65780E-05 3621 0.268E-02
55 F= -.31872174E+03 E0= -.31872607E+03 d E =-.152374E+00
curvature: -2.14 expect dE=-0.731E+00 dE for cont linesearch -0.332E-06
trial: gam= 0.89607 g(F)= 0.341E+00 g(S)= 0.000E+00 ort = 0.543E-03 (trialstep = 0.725E+00)
search vector abs. value= 0.187E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318270062523E+03 0.45168E+00 -0.26766E+02 3264 0.466E+01 0.339E+00
DAV: 2 -0.318855219291E+03 -0.58516E+00 -0.67428E+00 3792 0.686E+00 0.179E+00
DAV: 3 -0.318845317356E+03 0.99019E-02 -0.10632E-01 3864 0.107E+00 0.115E+00
DAV: 4 -0.318852673425E+03 -0.73561E-02 -0.10118E-01 3864 0.143E+00 0.465E-01
DAV: 5 -0.318852752200E+03 -0.78776E-04 -0.19515E-02 3675 0.431E-01 0.379E-01
DAV: 6 -0.318851092678E+03 0.16595E-02 -0.97891E-03 3738 0.369E-01 0.109E-01
DAV: 7 -0.318851049677E+03 0.43001E-04 -0.20851E-03 3792 0.146E-01 0.507E-02
DAV: 8 -0.318851010743E+03 0.38934E-04 -0.15809E-04 3891 0.587E-02 0.211E-02
DAV: 9 -0.318850999948E+03 0.10795E-04 -0.57452E-05 3639 0.305E-02 0.811E-03
DAV: 10 -0.318850995475E+03 0.44734E-05 -0.11539E-05 2478 0.193E-02
56 F= -.31885100E+03 E0= -.31885504E+03 d E =-.129251E+00
trial-energy change: -0.129251 1 .order -0.130145 -0.247434 -0.012857
step: 0.7652(harm= 0.7642) dis= 0.05784 next Energy= -318.851356 (dE=-0.130E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318849706105E+03 0.12938E-02 -0.84502E-01 3264 0.262E+00 0.184E-01
DAV: 2 -0.318851317991E+03 -0.16119E-02 -0.18935E-02 3747 0.368E-01 0.954E-02
DAV: 3 -0.318851311128E+03 0.68628E-05 -0.27428E-04 3753 0.561E-02 0.610E-02
DAV: 4 -0.318851348061E+03 -0.36932E-04 -0.30066E-04 3360 0.816E-02 0.258E-02
DAV: 5 -0.318851346468E+03 0.15926E-05 -0.64701E-05 3648 0.248E-02
57 F= -.31885135E+03 E0= -.31885538E+03 d E =-.129602E+00
curvature: -2.09 expect dE=-0.582E+00 dE for cont linesearch -0.580E-08
trial: gam= 0.80929 g(F)= 0.279E+00 g(S)= 0.000E+00 ort =-0.720E-04 (trialstep = 0.733E+00)
search vector abs. value= 0.150E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318530358640E+03 0.32099E+00 -0.21127E+02 3264 0.411E+01 0.306E+00
DAV: 2 -0.318961594663E+03 -0.43124E+00 -0.51533E+00 3792 0.607E+00 0.157E+00
DAV: 3 -0.318957328428E+03 0.42662E-02 -0.83926E-02 3891 0.947E-01 0.102E+00
DAV: 4 -0.318963878787E+03 -0.65504E-02 -0.80631E-02 3774 0.121E+00 0.415E-01
DAV: 5 -0.318963538270E+03 0.34052E-03 -0.12449E-02 3639 0.401E-01 0.314E-01
DAV: 6 -0.318962390486E+03 0.11478E-02 -0.80124E-03 3882 0.355E-01 0.811E-02
DAV: 7 -0.318962416103E+03 -0.25617E-04 -0.12719E-03 3855 0.110E-01 0.390E-02
DAV: 8 -0.318962402260E+03 0.13843E-04 -0.78119E-05 3729 0.364E-02 0.159E-02
DAV: 9 -0.318962397696E+03 0.45643E-05 -0.17525E-05 2487 0.184E-02
58 F= -.31896240E+03 E0= -.31896654E+03 d E =-.111051E+00
trial-energy change: -0.111051 1 .order -0.111669 -0.204090 -0.019248
step: 0.8107(harm= 0.8089) dis= 0.05945 next Energy= -318.963422 (dE=-0.112E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318958910855E+03 0.34914E-02 -0.23984E+00 3264 0.439E+00 0.316E-01
DAV: 2 -0.318963238709E+03 -0.43279E-02 -0.52802E-02 3792 0.624E-01 0.159E-01
DAV: 3 -0.318963253332E+03 -0.14622E-04 -0.84357E-04 3819 0.942E-02 0.104E-01
DAV: 4 -0.318963353460E+03 -0.10013E-03 -0.89041E-04 3711 0.129E-01 0.446E-02
DAV: 5 -0.318963342614E+03 0.10846E-04 -0.14745E-04 3738 0.438E-02 0.353E-02
DAV: 6 -0.318963327347E+03 0.15267E-04 -0.83614E-05 3405 0.356E-02 0.107E-02
DAV: 7 -0.318963327048E+03 0.29895E-06 -0.17681E-05 2379 0.146E-02
59 F= -.31896333E+03 E0= -.31896751E+03 d E =-.111981E+00
curvature: -2.18 expect dE=-0.593E+00 dE for cont linesearch -0.744E-06
trial: gam= 0.98479 g(F)= 0.272E+00 g(S)= 0.000E+00 ort =-0.716E-03 (trialstep = 0.651E+00)
search vector abs. value= 0.173E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318654341253E+03 0.30899E+00 -0.19949E+02 3264 0.400E+01 0.298E+00
DAV: 2 -0.319064757818E+03 -0.41042E+00 -0.48949E+00 3792 0.591E+00 0.151E+00
DAV: 3 -0.319061137473E+03 0.36203E-02 -0.76067E-02 3891 0.896E-01 0.982E-01
DAV: 4 -0.319068071541E+03 -0.69341E-02 -0.72944E-02 3747 0.115E+00 0.394E-01
DAV: 5 -0.319067862883E+03 0.20866E-03 -0.11801E-02 3657 0.381E-01 0.301E-01
DAV: 6 -0.319066833633E+03 0.10292E-02 -0.66525E-03 3702 0.321E-01 0.851E-02
DAV: 7 -0.319066847353E+03 -0.13720E-04 -0.12519E-03 3792 0.109E-01 0.371E-02
DAV: 8 -0.319066840544E+03 0.68099E-05 -0.61145E-05 3693 0.312E-02
60 F= -.31906684E+03 E0= -.31907088E+03 d E =-.103513E+00
trial-energy change: -0.103513 1 .order -0.103833 -0.176414 -0.031252
step: 0.7932(harm= 0.7909) dis= 0.06732 next Energy= -319.070256 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319052386344E+03 0.14461E-01 -0.95679E+00 3264 0.876E+00 0.635E-01
DAV: 2 -0.319069955246E+03 -0.17569E-01 -0.21285E-01 3792 0.125E+00 0.316E-01
DAV: 3 -0.319070001535E+03 -0.46289E-04 -0.32393E-03 3828 0.183E-01 0.206E-01
DAV: 4 -0.319070457491E+03 -0.45596E-03 -0.33452E-03 3576 0.251E-01 0.859E-02
DAV: 5 -0.319070424710E+03 0.32780E-04 -0.57709E-04 3711 0.843E-02 0.684E-02
DAV: 6 -0.319070369473E+03 0.55237E-04 -0.29748E-04 3684 0.665E-02 0.217E-02
DAV: 7 -0.319070368708E+03 0.76543E-06 -0.69244E-05 3639 0.271E-02
61 F= -.31907037E+03 E0= -.31907438E+03 d E =-.107042E+00
curvature: -2.52 expect dE=-0.610E+00 dE for cont linesearch -0.167E-04
trial: gam= 0.87762 g(F)= 0.242E+00 g(S)= 0.000E+00 ort = 0.338E-02 (trialstep = 0.679E+00)
search vector abs. value= 0.158E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318710843041E+03 0.35953E+00 -0.21307E+02 3264 0.411E+01 0.298E+00
DAV: 2 -0.319170743073E+03 -0.45990E+00 -0.53221E+00 3792 0.599E+00 0.155E+00
DAV: 3 -0.319163460765E+03 0.72823E-02 -0.77861E-02 3846 0.941E-01 0.995E-01
DAV: 4 -0.319170163090E+03 -0.67023E-02 -0.79969E-02 3738 0.127E+00 0.409E-01
DAV: 5 -0.319170116801E+03 0.46289E-04 -0.15260E-02 3657 0.380E-01 0.333E-01
DAV: 6 -0.319168848207E+03 0.12686E-02 -0.73084E-03 3720 0.314E-01 0.986E-02
DAV: 7 -0.319168796265E+03 0.51941E-04 -0.16028E-03 3738 0.129E-01 0.431E-02
DAV: 8 -0.319168769070E+03 0.27196E-04 -0.12087E-04 3828 0.516E-02 0.184E-02
DAV: 9 -0.319168760658E+03 0.84116E-05 -0.43835E-05 3423 0.288E-02
62 F= -.31916876E+03 E0= -.31917274E+03 d E =-.983920E-01
trial-energy change: -0.098392 1 .order -0.099790 -0.166449 -0.033130
step: 0.8628(harm= 0.8481) dis= 0.07669 next Energy= -319.173207 (dE=-0.103E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319142646067E+03 0.26123E-01 -0.15555E+01 3264 0.111E+01 0.783E-01
DAV: 2 -0.319172254306E+03 -0.29608E-01 -0.34611E-01 3792 0.154E+00 0.394E-01
DAV: 3 -0.319172103680E+03 0.15063E-03 -0.47217E-03 3837 0.233E-01 0.252E-01
DAV: 4 -0.319172701475E+03 -0.59779E-03 -0.50846E-03 3720 0.333E-01 0.106E-01
DAV: 5 -0.319172674035E+03 0.27439E-04 -0.10630E-03 3747 0.101E-01 0.907E-02
DAV: 6 -0.319172578491E+03 0.95544E-04 -0.42993E-04 3729 0.760E-02 0.324E-02
DAV: 7 -0.319172568477E+03 0.10015E-04 -0.14250E-04 3756 0.425E-02 0.110E-02
DAV: 8 -0.319172566890E+03 0.15862E-05 -0.68205E-06 2163 0.122E-02
63 F= -.31917257E+03 E0= -.31917654E+03 d E =-.102198E+00
curvature: -2.71 expect dE=-0.696E+00 dE for cont linesearch -0.477E-04
trial: gam= 1.09215 g(F)= 0.257E+00 g(S)= 0.000E+00 ort =-0.527E-02 (trialstep = 0.531E+00)
search vector abs. value= 0.213E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318915313694E+03 0.25725E+00 -0.16786E+02 3264 0.362E+01 0.267E+00
DAV: 2 -0.319257107210E+03 -0.34179E+00 -0.40309E+00 3783 0.528E+00 0.135E+00
DAV: 3 -0.319254392760E+03 0.27145E-02 -0.60379E-02 3855 0.809E-01 0.870E-01
DAV: 4 -0.319260593721E+03 -0.62010E-02 -0.56106E-02 3747 0.102E+00 0.346E-01
DAV: 5 -0.319260534648E+03 0.59072E-04 -0.91850E-03 3630 0.330E-01 0.261E-01
DAV: 6 -0.319259782243E+03 0.75240E-03 -0.53075E-03 3864 0.284E-01 0.701E-02
DAV: 7 -0.319259789829E+03 -0.75858E-05 -0.90723E-04 3819 0.927E-02 0.331E-02
DAV: 8 -0.319259780205E+03 0.96246E-05 -0.54644E-05 3711 0.312E-02
64 F= -.31925978E+03 E0= -.31926395E+03 d E =-.872133E-01
trial-energy change: -0.087213 1 .order -0.086996 -0.133190 -0.040803
step: 0.7657(harm= 0.7657) dis= 0.07839 next Energy= -319.268573 (dE=-0.960E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319206733607E+03 0.53056E-01 -0.32775E+01 3264 0.161E+01 0.116E+00
DAV: 2 -0.319268067659E+03 -0.61334E-01 -0.73038E-01 3783 0.227E+00 0.573E-01
DAV: 3 -0.319268058974E+03 0.86849E-05 -0.10643E-02 3855 0.339E-01 0.370E-01
DAV: 4 -0.319269457848E+03 -0.13989E-02 -0.10571E-02 3675 0.454E-01 0.152E-01
DAV: 5 -0.319269385581E+03 0.72267E-04 -0.18498E-03 3711 0.148E-01 0.120E-01
DAV: 6 -0.319269215109E+03 0.17047E-03 -0.10236E-03 3810 0.124E-01 0.335E-02
DAV: 7 -0.319269213813E+03 0.12956E-05 -0.19791E-04 3792 0.451E-02 0.148E-02
DAV: 8 -0.319269210553E+03 0.32595E-05 -0.73412E-06 2235 0.130E-02
65 F= -.31926921E+03 E0= -.31927375E+03 d E =-.966437E-01
curvature: -3.25 expect dE=-0.696E+00 dE for cont linesearch -0.973E-05
trial: gam= 0.76120 g(F)= 0.214E+00 g(S)= 0.000E+00 ort = 0.252E-02 (trialstep = 0.578E+00)
search vector abs. value= 0.145E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319083275631E+03 0.18594E+00 -0.13195E+02 3264 0.323E+01 0.239E+00
DAV: 2 -0.319343450040E+03 -0.26017E+00 -0.31333E+00 3783 0.473E+00 0.119E+00
DAV: 3 -0.319342483812E+03 0.96623E-03 -0.48800E-02 3864 0.701E-01 0.773E-01
DAV: 4 -0.319347430924E+03 -0.49471E-02 -0.44325E-02 3729 0.883E-01 0.310E-01
DAV: 5 -0.319347176600E+03 0.25432E-03 -0.69010E-03 3702 0.302E-01 0.233E-01
DAV: 6 -0.319346539505E+03 0.63709E-03 -0.40227E-03 3765 0.252E-01 0.658E-02
DAV: 7 -0.319346547999E+03 -0.84941E-05 -0.75604E-04 3792 0.864E-02 0.299E-02
DAV: 8 -0.319346540938E+03 0.70605E-05 -0.33887E-05 3135 0.238E-02
66 F= -.31934654E+03 E0= -.31935098E+03 d E =-.773304E-01
trial-energy change: -0.077330 1 .order -0.077622 -0.124878 -0.030366
step: 0.7685(harm= 0.7638) dis= 0.05924 next Energy= -319.351532 (dE=-0.823E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319324602606E+03 0.21945E-01 -0.14332E+01 3264 0.107E+01 0.775E-01
DAV: 2 -0.319350902600E+03 -0.26300E-01 -0.31950E-01 3774 0.152E+00 0.379E-01
DAV: 3 -0.319350979230E+03 -0.76630E-04 -0.48703E-03 3855 0.220E-01 0.247E-01
DAV: 4 -0.319351587070E+03 -0.60784E-03 -0.47059E-03 3594 0.291E-01 0.102E-01
DAV: 5 -0.319351534889E+03 0.52181E-04 -0.76928E-04 3738 0.101E-01 0.790E-02
DAV: 6 -0.319351459508E+03 0.75382E-04 -0.41357E-04 3801 0.796E-02 0.246E-02
DAV: 7 -0.319351458363E+03 0.11445E-05 -0.92004E-05 3720 0.321E-02
67 F= -.31935146E+03 E0= -.31935588E+03 d E =-.822478E-01
curvature: -2.56 expect dE=-0.524E+00 dE for cont linesearch -0.537E-05
trial: gam= 0.98561 g(F)= 0.204E+00 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.553E+00)
search vector abs. value= 0.162E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319133198940E+03 0.21826E+00 -0.14428E+02 3264 0.337E+01 0.241E+00
DAV: 2 -0.319428244690E+03 -0.29505E+00 -0.34130E+00 3783 0.483E+00 0.121E+00
DAV: 3 -0.319425510988E+03 0.27337E-02 -0.46587E-02 3882 0.715E-01 0.775E-01
DAV: 4 -0.319430763226E+03 -0.52522E-02 -0.47022E-02 3792 0.967E-01 0.315E-01
DAV: 5 -0.319430597671E+03 0.16555E-03 -0.89063E-03 3639 0.298E-01 0.256E-01
DAV: 6 -0.319429856512E+03 0.74116E-03 -0.42008E-03 3720 0.241E-01 0.784E-02
DAV: 7 -0.319429828452E+03 0.28060E-04 -0.10206E-03 3765 0.105E-01 0.348E-02
DAV: 8 -0.319429814070E+03 0.14383E-04 -0.68662E-05 3729 0.372E-02 0.157E-02
DAV: 9 -0.319429810261E+03 0.38086E-05 -0.25093E-05 2703 0.204E-02
68 F= -.31942981E+03 E0= -.31943402E+03 d E =-.783519E-01
trial-energy change: -0.078352 1 .order -0.079339 -0.113967 -0.044712
step: 0.9729(harm= 0.9096) dis= 0.08440 next Energy= -319.446369 (dE=-0.949E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319278446457E+03 0.15137E+00 -0.83384E+01 3264 0.256E+01 0.182E+00
DAV: 2 -0.319442065131E+03 -0.16362E+00 -0.19048E+00 3783 0.361E+00 0.908E-01
DAV: 3 -0.319440880905E+03 0.11842E-02 -0.25871E-02 3864 0.531E-01 0.579E-01
DAV: 4 -0.319444216204E+03 -0.33353E-02 -0.26221E-02 3846 0.726E-01 0.237E-01
DAV: 5 -0.319444064875E+03 0.15133E-03 -0.50000E-03 3666 0.225E-01 0.193E-01
DAV: 6 -0.319443637585E+03 0.42729E-03 -0.23295E-03 3702 0.179E-01 0.602E-02
DAV: 7 -0.319443619129E+03 0.18456E-04 -0.59767E-04 3774 0.820E-02 0.267E-02
DAV: 8 -0.319443610792E+03 0.83368E-05 -0.36413E-05 3342 0.271E-02
69 F= -.31944361E+03 E0= -.31944772E+03 d E =-.921524E-01
curvature: -3.46 expect dE=-0.847E+00 dE for cont linesearch -0.477E-03
trial: gam= 1.23538 g(F)= 0.245E+00 g(S)= 0.000E+00 ort =-0.149E-01 (trialstep = 0.385E+00)
search vector abs. value= 0.268E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319281632335E+03 0.16199E+00 -0.11399E+02 3264 0.299E+01 0.212E+00
DAV: 2 -0.319504892239E+03 -0.22326E+00 -0.25991E+00 3738 0.424E+00 0.105E+00
DAV: 3 -0.319504044774E+03 0.84746E-03 -0.35165E-02 3783 0.614E-01 0.675E-01
DAV: 4 -0.319508678235E+03 -0.46335E-02 -0.33473E-02 3720 0.812E-01 0.268E-01
DAV: 5 -0.319508531252E+03 0.14698E-03 -0.59759E-03 3693 0.260E-01 0.209E-01
DAV: 6 -0.319508049894E+03 0.48136E-03 -0.30522E-03 3693 0.212E-01 0.601E-02
DAV: 7 -0.319508046491E+03 0.34023E-05 -0.59991E-04 3792 0.778E-02 0.259E-02
DAV: 8 -0.319508041303E+03 0.51885E-05 -0.28317E-05 3027 0.229E-02
70 F= -.31950804E+03 E0= -.31951229E+03 d E =-.644305E-01
trial-energy change: -0.064431 1 .order -0.064102 -0.087205 -0.040999
step: 0.7015(harm= 0.7262) dis= 0.06777 next Energy= -319.525100 (dE=-0.815E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319375597002E+03 0.13245E+00 -0.77271E+01 3264 0.246E+01 0.174E+00
DAV: 2 -0.319523863524E+03 -0.14827E+00 -0.17315E+00 3729 0.348E+00 0.857E-01
DAV: 3 -0.319523565040E+03 0.29848E-03 -0.23254E-02 3765 0.499E-01 0.549E-01
DAV: 4 -0.319526859578E+03 -0.32945E-02 -0.22423E-02 3783 0.668E-01 0.219E-01
DAV: 5 -0.319526740650E+03 0.11893E-03 -0.40503E-03 3711 0.215E-01 0.173E-01
DAV: 6 -0.319526397359E+03 0.34329E-03 -0.20471E-03 3684 0.174E-01 0.508E-02
DAV: 7 -0.319526389934E+03 0.74254E-05 -0.42255E-04 3792 0.668E-02 0.218E-02
DAV: 8 -0.319526382888E+03 0.70463E-05 -0.17722E-05 2559 0.202E-02
71 F= -.31952638E+03 E0= -.31953120E+03 d E =-.827721E-01
curvature: -4.27 expect dE=-0.873E+00 dE for cont linesearch -0.122E-03
trial: gam= 0.67199 g(F)= 0.205E+00 g(S)= 0.000E+00 ort = 0.873E-02 (trialstep = 0.448E+00)
search vector abs. value= 0.143E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319435215493E+03 0.91174E-01 -0.80215E+01 3264 0.253E+01 0.181E+00
DAV: 2 -0.319590117609E+03 -0.15490E+00 -0.18287E+00 3783 0.362E+00 0.889E-01
DAV: 3 -0.319589989967E+03 0.12764E-03 -0.26236E-02 3873 0.514E-01 0.575E-01
DAV: 4 -0.319592987222E+03 -0.29973E-02 -0.23199E-02 3729 0.658E-01 0.223E-01
DAV: 5 -0.319592811819E+03 0.17540E-03 -0.39745E-03 3657 0.225E-01 0.170E-01
DAV: 6 -0.319592480007E+03 0.33181E-03 -0.21148E-03 3837 0.180E-01 0.500E-02
DAV: 7 -0.319592476066E+03 0.39416E-05 -0.37925E-04 3792 0.637E-02 0.218E-02
DAV: 8 -0.319592471544E+03 0.45218E-05 -0.19004E-05 2532 0.197E-02
72 F= -.31959247E+03 E0= -.31959767E+03 d E =-.660887E-01
trial-energy change: -0.066089 1 .order -0.066118 -0.094319 -0.037918
step: 0.7494(harm= 0.7494) dis= 0.04523 next Energy= -319.605247 (dE=-0.789E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319535276033E+03 0.57200E-01 -0.36269E+01 3264 0.170E+01 0.121E+00
DAV: 2 -0.319603754107E+03 -0.68478E-01 -0.81033E-01 3783 0.242E+00 0.591E-01
DAV: 3 -0.319603859416E+03 -0.10531E-03 -0.11489E-02 3873 0.340E-01 0.382E-01
DAV: 4 -0.319605298274E+03 -0.14389E-02 -0.10391E-02 3684 0.442E-01 0.150E-01
DAV: 5 -0.319605201484E+03 0.96790E-04 -0.18031E-03 3711 0.151E-01 0.116E-01
DAV: 6 -0.319605046335E+03 0.15515E-03 -0.93083E-04 3846 0.119E-01 0.352E-02
DAV: 7 -0.319605042744E+03 0.35914E-05 -0.17751E-04 3783 0.446E-02 0.147E-02
DAV: 8 -0.319605040679E+03 0.20651E-05 -0.88843E-06 2226 0.142E-02
73 F= -.31960504E+03 E0= -.31961057E+03 d E =-.786578E-01
curvature: -2.54 expect dE=-0.431E+00 dE for cont linesearch -0.563E-06
trial: gam= 0.92776 g(F)= 0.170E+00 g(S)= 0.000E+00 ort =-0.562E-03 (trialstep = 0.508E+00)
search vector abs. value= 0.140E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319470216216E+03 0.13483E+00 -0.10216E+02 3264 0.286E+01 0.200E+00
DAV: 2 -0.319667762628E+03 -0.19755E+00 -0.22865E+00 3756 0.403E+00 0.997E-01
DAV: 3 -0.319667234686E+03 0.52794E-03 -0.30228E-02 3747 0.566E-01 0.633E-01
DAV: 4 -0.319671053534E+03 -0.38188E-02 -0.27354E-02 3864 0.761E-01 0.243E-01
DAV: 5 -0.319670939981E+03 0.11355E-03 -0.55060E-03 3711 0.243E-01 0.197E-01
DAV: 6 -0.319670503514E+03 0.43647E-03 -0.24496E-03 3720 0.188E-01 0.627E-02
DAV: 7 -0.319670481785E+03 0.21729E-04 -0.53626E-04 3792 0.771E-02 0.239E-02
DAV: 8 -0.319670471815E+03 0.99693E-05 -0.26009E-05 2973 0.249E-02
74 F= -.31967047E+03 E0= -.31967654E+03 d E =-.654311E-01
trial-energy change: -0.065431 1 .order -0.065516 -0.086012 -0.045020
step: 1.0667(harm= 1.0667) dis= 0.06707 next Energy= -319.695278 (dE=-0.902E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319453631799E+03 0.21685E+00 -0.12326E+02 3264 0.314E+01 0.219E+00
DAV: 2 -0.319692388445E+03 -0.23876E+00 -0.27634E+00 3756 0.441E+00 0.110E+00
DAV: 3 -0.319691469089E+03 0.91936E-03 -0.37028E-02 3747 0.625E-01 0.697E-01
DAV: 4 -0.319695820701E+03 -0.43516E-02 -0.32717E-02 3873 0.829E-01 0.266E-01
DAV: 5 -0.319695633879E+03 0.18682E-03 -0.64848E-03 3711 0.266E-01 0.214E-01
DAV: 6 -0.319694967607E+03 0.66627E-03 -0.27530E-03 3720 0.207E-01 0.841E-02
DAV: 7 -0.319694776660E+03 0.19095E-03 -0.44659E-04 3837 0.799E-02 0.714E-02
DAV: 8 -0.319695077462E+03 -0.30080E-03 -0.19185E-04 4125 0.104E-01 0.542E-02
DAV: 9 -0.319695276384E+03 -0.19892E-03 -0.65826E-04 3747 0.142E-01 0.463E-02
DAV: 10 -0.319695346525E+03 -0.70141E-04 -0.37311E-04 3819 0.954E-02 0.265E-02
DAV: 11 -0.319695377010E+03 -0.30485E-04 -0.66665E-05 3666 0.589E-02 0.159E-02
DAV: 12 -0.319695393852E+03 -0.16842E-04 -0.72594E-05 3639 0.628E-02 0.930E-03
DAV: 13 -0.319695410366E+03 -0.16514E-04 -0.62572E-05 3657 0.536E-02 0.114E-02
DAV: 14 -0.319695427597E+03 -0.17231E-04 -0.17016E-05 2640 0.527E-02 0.110E-02
DAV: 15 -0.319695453223E+03 -0.25626E-04 -0.62175E-05 3477 0.535E-02 0.151E-02
DAV: 16 -0.319695434186E+03 0.19037E-04 -0.47879E-05 3792 0.438E-02 0.171E-02
DAV: 17 -0.319695431357E+03 0.28286E-05 -0.11172E-05 2244 0.102E-02
75 F= -.31969543E+03 E0= -.31970051E+03 d E =-.903907E-01
curvature: -4.40 expect dE=-0.104E+01 dE for cont linesearch -0.163E-05
trial: gam= 1.32882 g(F)= 0.235E+00 g(S)= 0.000E+00 ort = 0.718E-03 (trialstep = 0.320E+00)
search vector abs. value= 0.270E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319611283764E+03 0.84150E-01 -0.75936E+01 3264 0.246E+01 0.175E+00
DAV: 2 -0.319753559191E+03 -0.14228E+00 -0.16741E+00 3720 0.347E+00 0.878E-01
DAV: 3 -0.319753295781E+03 0.26341E-03 -0.23779E-02 3774 0.507E-01 0.562E-01
DAV: 4 -0.319755735880E+03 -0.24401E-02 -0.22673E-02 3882 0.693E-01 0.233E-01
DAV: 5 -0.319755093088E+03 0.64279E-03 -0.46674E-03 3774 0.248E-01 0.203E-01
DAV: 6 -0.319755061147E+03 0.31942E-04 -0.38971E-04 3774 0.534E-02 0.188E-01
DAV: 7 -0.319755085204E+03 -0.24058E-04 -0.15090E-05 2532 0.151E-02 0.194E-01
DAV: 8 -0.319758548464E+03 -0.34633E-02 -0.99206E-03 3711 0.384E-01 0.530E-01
DAV: 9 -0.319759084363E+03 -0.53590E-03 -0.14107E-03 3864 0.101E-01 0.592E-01
DAV: 10 -0.319759844073E+03 -0.75971E-03 -0.19328E-04 3711 0.488E-02 0.642E-01
DAV: 11 -0.319756465083E+03 0.33790E-02 -0.13257E-02 3720 0.460E-01 0.312E-01
DAV: 12 -0.319756763565E+03 -0.29848E-03 -0.91535E-03 3783 0.359E-01 0.239E-01
DAV: 13 -0.319757108416E+03 -0.34485E-03 -0.17385E-03 3810 0.279E-01 0.219E-01
DAV: 14 -0.319759496472E+03 -0.23881E-02 -0.18754E-03 4188 0.393E-01 0.357E-01
DAV: 15 -0.319755980785E+03 0.35157E-02 -0.79417E-03 4035 0.641E-01 0.601E-02
DAV: 16 -0.319755750843E+03 0.22994E-03 -0.36788E-03 3801 0.228E-01 0.111E-01
DAV: 17 -0.319754956260E+03 0.79458E-03 -0.11586E-03 3981 0.206E-01 0.114E-01
DAV: 18 -0.319753929570E+03 0.10267E-02 -0.77166E-04 3765 0.180E-01 0.139E-01
DAV: 19 -0.319754468637E+03 -0.53907E-03 -0.38227E-04 3738 0.925E-02 0.127E-01
DAV: 20 -0.319755533138E+03 -0.10645E-02 -0.12284E-03 4458 0.260E-01 0.762E-02
DAV: 21 -0.319756253713E+03 -0.72058E-03 -0.21278E-03 4449 0.338E-01 0.464E-02
DAV: 22 -0.319756701203E+03 -0.44749E-03 -0.15151E-03 3801 0.172E-01 0.588E-02
DAV: 23 -0.319757292377E+03 -0.59117E-03 -0.37774E-04 4890 0.201E-01 0.880E-02
DAV: 24 -0.319757957437E+03 -0.66506E-03 -0.64700E-04 3909 0.168E-01 0.118E-01
DAV: 25 -0.319757907336E+03 0.50101E-04 -0.32816E-04 3567 0.473E-02 0.129E-01
DAV: 26 -0.319757932986E+03 -0.25650E-04 -0.27398E-06 2163 0.705E-03 0.130E-01
DAV: 27 -0.319757934331E+03 -0.13453E-05 -0.97228E-07 1983 0.245E-03
76 F= -.31975793E+03 E0= -.31976211E+03 d E =-.625030E-01
trial-energy change: -0.062503 1 .order -0.061238 -0.075720 -0.046755
step: 0.6566(harm= 0.8373) dis= 0.05485 next Energy= -319.783945 (dE=-0.885E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319630346202E+03 0.12759E+00 -0.83737E+01 3264 0.259E+01 0.184E+00
DAV: 2 -0.319787055763E+03 -0.15671E+00 -0.18546E+00 3720 0.365E+00 0.927E-01
DAV: 3 -0.319786462946E+03 0.59282E-03 -0.28130E-02 3774 0.561E-01 0.591E-01
DAV: 4 -0.319788868803E+03 -0.24059E-02 -0.24680E-02 3891 0.726E-01 0.238E-01
DAV: 5 -0.319788397947E+03 0.47086E-03 -0.51458E-03 3819 0.264E-01 0.195E-01
DAV: 6 -0.319787740520E+03 0.65743E-03 -0.11782E-03 3765 0.138E-01 0.135E-01
DAV: 7 -0.319788205971E+03 -0.46545E-03 -0.22424E-04 4017 0.967E-02 0.123E-01
DAV: 8 -0.319788821706E+03 -0.61574E-03 -0.18231E-03 3954 0.261E-01 0.694E-02
DAV: 9 -0.319790125236E+03 -0.13035E-02 -0.21565E-03 4143 0.331E-01 0.100E-01
DAV: 10 -0.319790665563E+03 -0.54033E-03 -0.14865E-03 3810 0.126E-01 0.131E-01
DAV: 11 -0.319790627611E+03 0.37952E-04 -0.57689E-05 3279 0.211E-02 0.138E-01
DAV: 12 -0.319789936545E+03 0.69107E-03 -0.28450E-04 4026 0.162E-01 0.168E-01
DAV: 13 -0.319788691764E+03 0.12448E-02 -0.11998E-03 4350 0.306E-01 0.192E-01
DAV: 14 -0.319788128260E+03 0.56350E-03 -0.13955E-03 3819 0.162E-01 0.187E-01
DAV: 15 -0.319788128531E+03 -0.27059E-06 -0.18379E-04 3657 0.375E-02 0.190E-01
DAV: 16 -0.319788297113E+03 -0.16858E-03 -0.95110E-06 2496 0.396E-02 0.177E-01
DAV: 17 -0.319789237596E+03 -0.94048E-03 -0.66800E-04 4548 0.269E-01 0.128E-01
DAV: 18 -0.319792619263E+03 -0.33817E-02 -0.30500E-03 4467 0.636E-01 0.152E-01
DAV: 19 -0.319796556826E+03 -0.39376E-02 -0.59965E-03 3801 0.404E-01 0.231E-01
DAV: 20 -0.319793745966E+03 0.28109E-02 -0.22769E-03 3882 0.271E-01 0.224E-01
DAV: 21 -0.319790802165E+03 0.29438E-02 -0.19526E-03 4476 0.379E-01 0.183E-01
DAV: 22 -0.319789806658E+03 0.99551E-03 -0.20048E-03 3999 0.237E-01 0.149E-01
DAV: 23 -0.319789930804E+03 -0.12415E-03 -0.58524E-04 3531 0.604E-02 0.124E-01
DAV: 24 -0.319789678377E+03 0.25243E-03 -0.28984E-05 3036 0.557E-02 0.116E-01
DAV: 25 -0.319788795959E+03 0.88242E-03 -0.52098E-04 4494 0.215E-01 0.108E-01
DAV: 26 -0.319788659999E+03 0.13596E-03 -0.54969E-04 3783 0.720E-02 0.913E-02
DAV: 27 -0.319788660736E+03 -0.73612E-06 -0.22810E-05 2793 0.121E-02
77 F= -.31978866E+03 E0= -.31979423E+03 d E =-.932294E-01
curvature: -4.20 expect dE=-0.646E+00 dE for cont linesearch -0.353E-02
ZBRENT: extrapolating
opt : 0.8195 next Energy= -319.792541 (dE=-0.971E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319755747633E+03 0.32912E-01 -0.19655E+01 3264 0.125E+01 0.895E-01
DAV: 2 -0.319790351731E+03 -0.34604E-01 -0.42577E-01 3720 0.176E+00 0.460E-01
DAV: 3 -0.319788794816E+03 0.15569E-02 -0.79649E-03 3837 0.343E-01 0.325E-01
DAV: 4 -0.319786040653E+03 0.27542E-02 -0.64038E-03 3936 0.461E-01 0.154E-01
DAV: 5 -0.319786492387E+03 -0.45173E-03 -0.39272E-03 3837 0.243E-01 0.176E-01
DAV: 6 -0.319786203770E+03 0.28862E-03 -0.22007E-03 4071 0.166E-01 0.728E-02
DAV: 7 -0.319786142962E+03 0.60808E-04 -0.62011E-04 3612 0.797E-02 0.543E-02
DAV: 8 -0.319786033468E+03 0.10949E-03 -0.15371E-04 4080 0.658E-02 0.202E-02
DAV: 9 -0.319786021031E+03 0.12436E-04 -0.67229E-05 3675 0.406E-02 0.184E-02
DAV: 10 -0.319786016616E+03 0.44154E-05 -0.23395E-05 2487 0.189E-02
78 F= -.31978602E+03 E0= -.31979446E+03 d E =-.905853E-01
curvature: -4.62 expect dE=-0.110E+01 dE for cont linesearch -0.186E-04
trial: gam= 1.02747 g(F)= 0.239E+00 g(S)= 0.000E+00 ort =-0.330E-02 (trialstep = 0.368E+00)
search vector abs. value= 0.308E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319638704935E+03 0.14732E+00 -0.11091E+02 3264 0.298E+01 0.218E+00
DAV: 2 -0.319848437014E+03 -0.20973E+00 -0.25223E+00 3720 0.426E+00 0.110E+00
DAV: 3 -0.319847716529E+03 0.72049E-03 -0.38753E-02 3720 0.633E-01 0.706E-01
DAV: 4 -0.319852132173E+03 -0.44156E-02 -0.36132E-02 3684 0.829E-01 0.283E-01
DAV: 5 -0.319851898012E+03 0.23416E-03 -0.62537E-03 3792 0.275E-01 0.218E-01
DAV: 6 -0.319851359431E+03 0.53858E-03 -0.28472E-03 3756 0.206E-01 0.747E-02
DAV: 7 -0.319851339274E+03 0.20157E-04 -0.63861E-04 3792 0.828E-02 0.296E-02
DAV: 8 -0.319851332431E+03 0.68429E-05 -0.42163E-05 3567 0.247E-02
79 F= -.31985133E+03 E0= -.31986003E+03 d E =-.653158E-01
trial-energy change: -0.065316 1 .order -0.065524 -0.086687 -0.044361
step: 0.7794(harm= 0.7537) dis= 0.06543 next Energy= -319.875836 (dE=-0.898E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319603496402E+03 0.24784E+00 -0.13856E+02 3264 0.333E+01 0.245E+00
DAV: 2 -0.319870529847E+03 -0.26703E+00 -0.31911E+00 3720 0.479E+00 0.124E+00
DAV: 3 -0.319869099776E+03 0.14301E-02 -0.48325E-02 3720 0.711E-01 0.795E-01
DAV: 4 -0.319874332307E+03 -0.52325E-02 -0.45451E-02 3684 0.930E-01 0.316E-01
DAV: 5 -0.319874067092E+03 0.26521E-03 -0.78540E-03 3783 0.309E-01 0.243E-01
DAV: 6 -0.319873380700E+03 0.68639E-03 -0.42320E-03 3846 0.254E-01 0.691E-02
DAV: 7 -0.319873383244E+03 -0.25441E-05 -0.79746E-04 3792 0.886E-02 0.290E-02
DAV: 8 -0.319873376014E+03 0.72307E-05 -0.31698E-05 3180 0.233E-02
80 F= -.31987338E+03 E0= -.31988240E+03 d E =-.873594E-01
curvature: -4.91 expect dE=-0.101E+01 dE for cont linesearch -0.254E-03
trial: gam= 0.82675 g(F)= 0.206E+00 g(S)= 0.000E+00 ort =-0.126E-01 (trialstep = 0.450E+00)
search vector abs. value= 0.229E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319690441737E+03 0.18294E+00 -0.12428E+02 3264 0.316E+01 0.231E+00
DAV: 2 -0.319933049017E+03 -0.24261E+00 -0.28730E+00 3756 0.453E+00 0.118E+00
DAV: 3 -0.319931525124E+03 0.15239E-02 -0.42671E-02 3774 0.669E-01 0.754E-01
DAV: 4 -0.319936363045E+03 -0.48379E-02 -0.39106E-02 3774 0.881E-01 0.293E-01
DAV: 5 -0.319936332503E+03 0.30542E-04 -0.72410E-03 3711 0.281E-01 0.230E-01
DAV: 6 -0.319935732904E+03 0.59960E-03 -0.35327E-03 3711 0.228E-01 0.702E-02
DAV: 7 -0.319935727033E+03 0.58706E-05 -0.69864E-04 3792 0.803E-02 0.260E-02
DAV: 8 -0.319935725052E+03 0.19812E-05 -0.24311E-05 2838 0.198E-02
81 F= -.31993573E+03 E0= -.31994464E+03 d E =-.623490E-01
trial-energy change: -0.062349 1 .order -0.062214 -0.087945 -0.036482
step: 0.7695(harm= 0.7695) dis= 0.05815 next Energy= -319.948521 (dE=-0.751E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319829053259E+03 0.10667E+00 -0.62469E+01 3264 0.224E+01 0.163E+00
DAV: 2 -0.319946536619E+03 -0.11748E+00 -0.14007E+00 3756 0.317E+00 0.827E-01
DAV: 3 -0.319946269366E+03 0.26725E-03 -0.20315E-02 3783 0.463E-01 0.526E-01
DAV: 4 -0.319949060436E+03 -0.27911E-02 -0.19114E-02 3756 0.620E-01 0.206E-01
DAV: 5 -0.319948992453E+03 0.67983E-04 -0.36170E-03 3720 0.198E-01 0.164E-01
DAV: 6 -0.319948691447E+03 0.30101E-03 -0.15651E-03 3711 0.150E-01 0.568E-02
DAV: 7 -0.319948678601E+03 0.12846E-04 -0.34171E-04 3792 0.580E-02 0.201E-02
DAV: 8 -0.319948677068E+03 0.15331E-05 -0.15408E-05 2352 0.155E-02
82 F= -.31994868E+03 E0= -.31995754E+03 d E =-.753011E-01
curvature: -4.52 expect dE=-0.868E+00 dE for cont linesearch -0.337E-05
trial: gam= 0.83620 g(F)= 0.192E+00 g(S)= 0.000E+00 ort = 0.131E-02 (trialstep = 0.514E+00)
search vector abs. value= 0.180E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319772754506E+03 0.17592E+00 -0.12589E+02 3264 0.319E+01 0.232E+00
DAV: 2 -0.320015001772E+03 -0.24225E+00 -0.29363E+00 3720 0.460E+00 0.121E+00
DAV: 3 -0.320011187210E+03 0.38146E-02 -0.49878E-02 3882 0.744E-01 0.774E-01
DAV: 4 -0.320014042376E+03 -0.28552E-02 -0.27318E-02 3801 0.702E-01 0.292E-01
DAV: 5 -0.320015544357E+03 -0.15020E-02 -0.55772E-03 3648 0.233E-01 0.188E-01
DAV: 6 -0.320015121098E+03 0.42326E-03 -0.23596E-03 3738 0.204E-01 0.711E-02
DAV: 7 -0.320015121692E+03 -0.59402E-06 -0.53087E-04 3792 0.646E-02 0.371E-02
DAV: 8 -0.320015113207E+03 0.84849E-05 -0.79304E-05 3711 0.327E-02
83 F= -.32001511E+03 E0= -.32002374E+03 d E =-.664361E-01
trial-energy change: -0.066436 1 .order -0.067335 -0.099399 -0.035271
step: 0.8421(harm= 0.7969) dis= 0.05650 next Energy= -320.026130 (dE=-0.775E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319928870542E+03 0.86251E-01 -0.51248E+01 3264 0.203E+01 0.147E+00
DAV: 2 -0.320023814614E+03 -0.94944E-01 -0.11697E+00 3720 0.289E+00 0.782E-01
DAV: 3 -0.320022669727E+03 0.11449E-02 -0.30855E-02 3927 0.507E-01 0.512E-01
DAV: 4 -0.320023186091E+03 -0.51636E-03 -0.12062E-02 3828 0.331E-01 0.310E-01
DAV: 5 -0.320024536770E+03 -0.13507E-02 -0.55981E-03 3513 0.282E-01 0.117E-01
DAV: 6 -0.320024409948E+03 0.12682E-03 -0.87792E-04 3765 0.111E-01 0.849E-02
DAV: 7 -0.320024336584E+03 0.73364E-04 -0.78848E-04 3693 0.108E-01 0.239E-02
DAV: 8 -0.320024337216E+03 -0.63216E-06 -0.83219E-05 3639 0.301E-02
84 F= -.32002434E+03 E0= -.32003285E+03 d E =-.756601E-01
curvature: -3.61 expect dE=-0.654E+00 dE for cont linesearch -0.224E-03
trial: gam= 1.03308 g(F)= 0.181E+00 g(S)= 0.000E+00 ort =-0.106E-01 (trialstep = 0.502E+00)
search vector abs. value= 0.208E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319809373619E+03 0.21496E+00 -0.13847E+02 3264 0.334E+01 0.238E+00
DAV: 2 -0.320076770550E+03 -0.26740E+00 -0.31361E+00 3738 0.476E+00 0.119E+00
DAV: 3 -0.320075825089E+03 0.94546E-03 -0.44509E-02 3864 0.675E-01 0.760E-01
DAV: 4 -0.320080733935E+03 -0.49088E-02 -0.37685E-02 3873 0.821E-01 0.318E-01
DAV: 5 -0.320080580400E+03 0.15353E-03 -0.87162E-03 3819 0.283E-01 0.234E-01
DAV: 6 -0.320080132746E+03 0.44765E-03 -0.17153E-03 3720 0.148E-01 0.141E-01
DAV: 7 -0.320079923232E+03 0.20951E-03 -0.14424E-03 3693 0.145E-01 0.388E-02
DAV: 8 -0.320079927842E+03 -0.46100E-05 -0.18205E-04 3765 0.435E-02 0.199E-02
DAV: 9 -0.320079925506E+03 0.23362E-05 -0.15367E-05 2487 0.139E-02
85 F= -.32007993E+03 E0= -.32008874E+03 d E =-.555883E-01
trial-energy change: -0.055588 1 .order -0.055944 -0.085391 -0.026497
step: 0.7399(harm= 0.7272) dis= 0.05577 next Energy= -320.086184 (dE=-0.618E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320027142523E+03 0.52785E-01 -0.31296E+01 3264 0.159E+01 0.111E+00
DAV: 2 -0.320084076136E+03 -0.56934E-01 -0.67570E-01 3729 0.222E+00 0.551E-01
DAV: 3 -0.320084342140E+03 -0.26600E-03 -0.92467E-03 3864 0.309E-01 0.352E-01
DAV: 4 -0.320085771248E+03 -0.14291E-02 -0.85433E-03 3819 0.399E-01 0.142E-01
DAV: 5 -0.320085686714E+03 0.84534E-04 -0.18524E-03 3738 0.135E-01 0.111E-01
DAV: 6 -0.320085591455E+03 0.95259E-04 -0.36194E-04 3756 0.654E-02 0.687E-02
DAV: 7 -0.320085536681E+03 0.54774E-04 -0.29335E-04 3675 0.666E-02 0.201E-02
DAV: 8 -0.320085537183E+03 -0.50225E-06 -0.53883E-05 3711 0.251E-02
86 F= -.32008554E+03 E0= -.32009452E+03 d E =-.612000E-01
curvature: -4.42 expect dE=-0.606E+00 dE for cont linesearch -0.207E-04
trial: gam= 0.64745 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.312E-02 (trialstep = 0.549E+00)
search vector abs. value= 0.100E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.319975190377E+03 0.11035E+00 -0.80049E+01 3264 0.254E+01 0.180E+00
DAV: 2 -0.320127205213E+03 -0.15201E+00 -0.18068E+00 3765 0.361E+00 0.906E-01
DAV: 3 -0.320126356984E+03 0.84823E-03 -0.37941E-02 3891 0.555E-01 0.593E-01
DAV: 4 -0.320127376107E+03 -0.10191E-02 -0.14364E-02 3792 0.427E-01 0.337E-01
DAV: 5 -0.320128728321E+03 -0.13522E-02 -0.86027E-03 3720 0.295E-01 0.136E-01
DAV: 6 -0.320128552202E+03 0.17612E-03 -0.10771E-03 3738 0.123E-01 0.936E-02
DAV: 7 -0.320128478136E+03 0.74066E-04 -0.91006E-04 3711 0.109E-01 0.287E-02
DAV: 8 -0.320128474158E+03 0.39779E-05 -0.82071E-05 3765 0.329E-02
87 F= -.32012847E+03 E0= -.32013713E+03 d E =-.429370E-01
trial-energy change: -0.042937 1 .order -0.043371 -0.074128 -0.012615
step: 0.6680(harm= 0.6618) dis= 0.03377 next Energy= -320.129833 (dE=-0.443E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320122818244E+03 0.56599E-02 -0.37457E+00 3264 0.550E+00 0.392E-01
DAV: 2 -0.320129669386E+03 -0.68511E-02 -0.82064E-02 3774 0.773E-01 0.203E-01
DAV: 3 -0.320129646012E+03 0.23374E-04 -0.19999E-03 3948 0.136E-01 0.136E-01
DAV: 4 -0.320129670031E+03 -0.24018E-04 -0.46283E-04 3810 0.819E-02 0.805E-02
DAV: 5 -0.320129756932E+03 -0.86901E-04 -0.35208E-04 3576 0.761E-02 0.254E-02
DAV: 6 -0.320129751670E+03 0.52621E-05 -0.66129E-05 3756 0.289E-02
88 F= -.32012975E+03 E0= -.32013834E+03 d E =-.442145E-01
curvature: -2.45 expect dE=-0.218E+00 dE for cont linesearch -0.946E-06
trial: gam= 0.65403 g(F)= 0.888E-01 g(S)= 0.000E+00 ort =-0.622E-03 (trialstep = 0.573E+00)
search vector abs. value= 0.517E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320077600458E+03 0.52156E-01 -0.44105E+01 3264 0.189E+01 0.134E+00
DAV: 2 -0.320159307284E+03 -0.81707E-01 -0.97170E-01 3828 0.266E+00 0.677E-01
DAV: 3 -0.320158990279E+03 0.31701E-03 -0.17546E-02 3855 0.413E-01 0.443E-01
DAV: 4 -0.320159840979E+03 -0.85070E-03 -0.79452E-03 3792 0.324E-01 0.258E-01
DAV: 5 -0.320160518138E+03 -0.67716E-03 -0.47201E-03 3711 0.222E-01 0.104E-01
DAV: 6 -0.320160424896E+03 0.93242E-04 -0.58831E-04 3747 0.934E-02 0.727E-02
DAV: 7 -0.320160377491E+03 0.47405E-04 -0.60882E-04 3720 0.928E-02 0.237E-02
DAV: 8 -0.320160374776E+03 0.27146E-05 -0.61639E-05 3531 0.286E-02
89 F= -.32016037E+03 E0= -.32016882E+03 d E =-.306231E-01
trial-energy change: -0.030623 1 .order -0.030743 -0.050648 -0.010839
step: 0.7327(harm= 0.7290) dis= 0.02494 next Energy= -320.161883 (dE=-0.321E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320155576082E+03 0.48014E-02 -0.34301E+00 3264 0.527E+00 0.374E-01
DAV: 2 -0.320161760841E+03 -0.61848E-02 -0.74037E-02 3801 0.737E-01 0.188E-01
DAV: 3 -0.320161785808E+03 -0.24967E-04 -0.13668E-03 3891 0.117E-01 0.124E-01
DAV: 4 -0.320161850750E+03 -0.64942E-04 -0.48864E-04 3801 0.842E-02 0.742E-02
DAV: 5 -0.320161897717E+03 -0.46967E-04 -0.31567E-04 3612 0.657E-02 0.268E-02
DAV: 6 -0.320161892093E+03 0.56236E-05 -0.49877E-05 3639 0.262E-02
90 F= -.32016189E+03 E0= -.32017029E+03 d E =-.321404E-01
curvature: -2.13 expect dE=-0.159E+00 dE for cont linesearch -0.720E-06
trial: gam= 0.83257 g(F)= 0.746E-01 g(S)= 0.000E+00 ort = 0.418E-03 (trialstep = 0.605E+00)
search vector abs. value= 0.434E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320113306022E+03 0.48592E-01 -0.40875E+01 3264 0.183E+01 0.131E+00
DAV: 2 -0.320189427731E+03 -0.76122E-01 -0.90336E-01 3792 0.258E+00 0.653E-01
DAV: 3 -0.320189469737E+03 -0.42007E-04 -0.13694E-02 3891 0.378E-01 0.416E-01
DAV: 4 -0.320191020603E+03 -0.15509E-02 -0.94492E-03 3666 0.403E-01 0.210E-01
DAV: 5 -0.320191040514E+03 -0.19911E-04 -0.28896E-03 3828 0.170E-01 0.121E-01
DAV: 6 -0.320190920195E+03 0.12032E-03 -0.44239E-04 3711 0.829E-02 0.793E-02
DAV: 7 -0.320190857583E+03 0.62612E-04 -0.48150E-04 3702 0.829E-02 0.224E-02
DAV: 8 -0.320190858174E+03 -0.59087E-06 -0.51377E-05 3405 0.237E-02
91 F= -.32019086E+03 E0= -.32019934E+03 d E =-.289661E-01
trial-energy change: -0.028966 1 .order -0.029142 -0.045348 -0.012937
step: 0.8581(harm= 0.8463) dis= 0.02616 next Energy= -320.193553 (dE=-0.317E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320179972072E+03 0.10886E-01 -0.71647E+00 3264 0.767E+00 0.542E-01
DAV: 2 -0.320193023001E+03 -0.13051E-01 -0.15531E-01 3783 0.107E+00 0.270E-01
DAV: 3 -0.320193087523E+03 -0.64522E-04 -0.23205E-03 3882 0.155E-01 0.172E-01
DAV: 4 -0.320193401887E+03 -0.31436E-03 -0.16761E-03 3693 0.169E-01 0.873E-02
DAV: 5 -0.320193390212E+03 0.11675E-04 -0.55549E-04 3828 0.713E-02 0.504E-02
DAV: 6 -0.320193370808E+03 0.19405E-04 -0.73138E-05 3639 0.327E-02 0.344E-02
DAV: 7 -0.320193358078E+03 0.12730E-04 -0.83404E-05 3648 0.350E-02 0.103E-02
DAV: 8 -0.320193357955E+03 0.12262E-06 -0.10964E-05 2208 0.116E-02
92 F= -.32019336E+03 E0= -.32020189E+03 d E =-.314659E-01
curvature: -2.44 expect dE=-0.197E+00 dE for cont linesearch -0.900E-05
trial: gam= 1.09686 g(F)= 0.807E-01 g(S)= 0.000E+00 ort =-0.126E-02 (trialstep = 0.474E+00)
search vector abs. value= 0.600E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320154059159E+03 0.39299E-01 -0.34841E+01 3264 0.169E+01 0.120E+00
DAV: 2 -0.320218402242E+03 -0.64343E-01 -0.76629E-01 3783 0.237E+00 0.590E-01
DAV: 3 -0.320218547933E+03 -0.14569E-03 -0.11008E-02 3855 0.339E-01 0.375E-01
DAV: 4 -0.320220073055E+03 -0.15251E-02 -0.94370E-03 3747 0.433E-01 0.145E-01
DAV: 5 -0.320220009747E+03 0.63307E-04 -0.17867E-03 3720 0.146E-01 0.112E-01
DAV: 6 -0.320219894880E+03 0.11487E-03 -0.54915E-04 3738 0.852E-02 0.577E-02
DAV: 7 -0.320219864991E+03 0.29890E-04 -0.24030E-04 3756 0.569E-02 0.194E-02
DAV: 8 -0.320219863839E+03 0.11516E-05 -0.34639E-05 3351 0.211E-02
93 F= -.32021986E+03 E0= -.32022836E+03 d E =-.265059E-01
trial-energy change: -0.026506 1 .order -0.026734 -0.037621 -0.015846
step: 0.8636(harm= 0.8191) dis= 0.03400 next Energy= -320.226247 (dE=-0.329E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320181051245E+03 0.38814E-01 -0.23519E+01 3264 0.138E+01 0.987E-01
DAV: 2 -0.320224200087E+03 -0.43149E-01 -0.51492E-01 3774 0.194E+00 0.484E-01
DAV: 3 -0.320224345242E+03 -0.14516E-03 -0.74040E-03 3846 0.277E-01 0.307E-01
DAV: 4 -0.320225428697E+03 -0.10835E-02 -0.63092E-03 3747 0.354E-01 0.119E-01
DAV: 5 -0.320225382464E+03 0.46233E-04 -0.11875E-03 3720 0.119E-01 0.920E-02
DAV: 6 -0.320225302995E+03 0.79469E-04 -0.38205E-04 3738 0.714E-02 0.457E-02
DAV: 7 -0.320225284850E+03 0.18145E-04 -0.15400E-04 3765 0.450E-02 0.158E-02
DAV: 8 -0.320225283824E+03 0.10264E-05 -0.20955E-05 2568 0.171E-02
94 F= -.32022528E+03 E0= -.32023375E+03 d E =-.319259E-01
curvature: -3.05 expect dE=-0.238E+00 dE for cont linesearch -0.930E-04
trial: gam= 0.98174 g(F)= 0.783E-01 g(S)= 0.000E+00 ort =-0.428E-02 (trialstep = 0.511E+00)
search vector abs. value= 0.648E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320164277653E+03 0.61007E-01 -0.44634E+01 3264 0.191E+01 0.135E+00
DAV: 2 -0.320247502147E+03 -0.83224E-01 -0.98178E-01 3783 0.269E+00 0.667E-01
DAV: 3 -0.320247692361E+03 -0.19021E-03 -0.14112E-02 3864 0.380E-01 0.421E-01
DAV: 4 -0.320249518434E+03 -0.18261E-02 -0.11703E-02 3657 0.484E-01 0.159E-01
DAV: 5 -0.320249433384E+03 0.85051E-04 -0.21612E-03 3729 0.162E-01 0.125E-01
DAV: 6 -0.320249254354E+03 0.17903E-03 -0.11007E-03 3729 0.130E-01 0.376E-02
DAV: 7 -0.320249253930E+03 0.42461E-06 -0.21113E-04 3792 0.453E-02 0.180E-02
DAV: 8 -0.320249251531E+03 0.23986E-05 -0.14798E-05 2271 0.137E-02
95 F= -.32024925E+03 E0= -.32025766E+03 d E =-.239677E-01
trial-energy change: -0.023968 1 .order -0.024212 -0.037868 -0.010556
step: 0.7247(harm= 0.7084) dis= 0.02811 next Energy= -320.251441 (dE=-0.262E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320236614155E+03 0.12640E-01 -0.78113E+00 3264 0.799E+00 0.561E-01
DAV: 2 -0.320250869178E+03 -0.14255E-01 -0.16904E-01 3783 0.112E+00 0.276E-01
DAV: 3 -0.320250958363E+03 -0.89185E-04 -0.23950E-03 3864 0.156E-01 0.174E-01
DAV: 4 -0.320251326321E+03 -0.36796E-03 -0.20013E-03 3612 0.201E-01 0.671E-02
DAV: 5 -0.320251309590E+03 0.16731E-04 -0.38554E-04 3747 0.675E-02 0.533E-02
DAV: 6 -0.320251283070E+03 0.26520E-04 -0.11689E-04 3693 0.396E-02 0.271E-02
DAV: 7 -0.320251275622E+03 0.74482E-05 -0.52112E-05 3711 0.274E-02
96 F= -.32025128E+03 E0= -.32025966E+03 d E =-.259918E-01
curvature: -3.08 expect dE=-0.217E+00 dE for cont linesearch -0.171E-05
trial: gam= 0.82200 g(F)= 0.704E-01 g(S)= 0.000E+00 ort =-0.601E-03 (trialstep = 0.554E+00)
search vector abs. value= 0.507E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320199354238E+03 0.51929E-01 -0.40894E+01 3264 0.183E+01 0.130E+00
DAV: 2 -0.320275085914E+03 -0.75732E-01 -0.89256E-01 3783 0.258E+00 0.639E-01
DAV: 3 -0.320275262701E+03 -0.17679E-03 -0.12909E-02 3882 0.364E-01 0.404E-01
DAV: 4 -0.320276827265E+03 -0.15646E-02 -0.99597E-03 3621 0.424E-01 0.185E-01
DAV: 5 -0.320276786719E+03 0.40546E-04 -0.27147E-03 3828 0.154E-01 0.122E-01
DAV: 6 -0.320276670533E+03 0.11619E-03 -0.38884E-04 3711 0.754E-02 0.810E-02
DAV: 7 -0.320276602916E+03 0.67618E-04 -0.43885E-04 3711 0.821E-02 0.226E-02
DAV: 8 -0.320276604522E+03 -0.16068E-05 -0.58450E-05 3630 0.254E-02
97 F= -.32027660E+03 E0= -.32028499E+03 d E =-.253289E-01
trial-energy change: -0.025329 1 .order -0.025598 -0.038731 -0.012465
step: 0.8436(harm= 0.8164) dis= 0.02429 next Energy= -320.279829 (dE=-0.286E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320258453663E+03 0.18149E-01 -0.11215E+01 3264 0.961E+00 0.678E-01
DAV: 2 -0.320278931973E+03 -0.20478E-01 -0.24225E-01 3783 0.134E+00 0.332E-01
DAV: 3 -0.320279020493E+03 -0.88520E-04 -0.34770E-03 3864 0.189E-01 0.210E-01
DAV: 4 -0.320279513442E+03 -0.49295E-03 -0.28025E-03 3639 0.223E-01 0.969E-02
DAV: 5 -0.320279494617E+03 0.18825E-04 -0.80891E-04 3846 0.813E-02 0.644E-02
DAV: 6 -0.320279462822E+03 0.31795E-04 -0.10498E-04 3630 0.387E-02 0.434E-02
DAV: 7 -0.320279442954E+03 0.19868E-04 -0.11999E-04 3720 0.431E-02 0.125E-02
DAV: 8 -0.320279443109E+03 -0.15491E-06 -0.17018E-05 2208 0.146E-02
98 F= -.32027944E+03 E0= -.32028784E+03 d E =-.281675E-01
curvature: -2.93 expect dE=-0.184E+00 dE for cont linesearch -0.359E-04
trial: gam= 0.94593 g(F)= 0.628E-01 g(S)= 0.000E+00 ort =-0.249E-02 (trialstep = 0.606E+00)
search vector abs. value= 0.512E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320204725894E+03 0.74717E-01 -0.49719E+01 3264 0.202E+01 0.142E+00
DAV: 2 -0.320298388221E+03 -0.93662E-01 -0.10970E+00 3792 0.286E+00 0.688E-01
DAV: 3 -0.320298730919E+03 -0.34270E-03 -0.15106E-02 3882 0.396E-01 0.439E-01
DAV: 4 -0.320300553532E+03 -0.18226E-02 -0.13754E-02 3657 0.478E-01 0.197E-01
DAV: 5 -0.320300439020E+03 0.11451E-03 -0.50512E-03 3810 0.174E-01 0.138E-01
DAV: 6 -0.320300290742E+03 0.14828E-03 -0.49379E-04 3648 0.829E-02 0.901E-02
DAV: 7 -0.320300205202E+03 0.85540E-04 -0.53733E-04 3693 0.909E-02 0.266E-02
DAV: 8 -0.320300205205E+03 -0.31287E-08 -0.82745E-05 3792 0.312E-02
99 F= -.32030021E+03 E0= -.32030838E+03 d E =-.207621E-01
trial-energy change: -0.020762 1 .order -0.021006 -0.036641 -0.005371
step: 0.7162(harm= 0.7101) dis= 0.01921 next Energy= -320.300692 (dE=-0.212E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.320297481209E+03 0.27240E-02 -0.16446E+00 3264 0.368E+00 0.257E-01
DAV: 2 -0.320300514156E+03 -0.30329E-02 -0.35619E-02 3792 0.515E-01 0.124E-01
DAV: 3 -0.320300550845E+03 -0.36689E-04 -0.50643E-04 3873 0.721E-02 0.797E-02
DAV: 4 -0.320300612788E+03 -0.61943E-04 -0.41632E-04 3765 0.756E-02 0.447E-02
DAV: 5 -0.320300609403E+03 0.33847E-05 -0.18665E-04 3729 0.358E-02 0.233E-02
DAV: 6 -0.320300605983E+03 0.34201E-05 -0.13275E-05 2163 0.146E-02
100 F= -.32030061E+03 E0= -.32030875E+03 d E =-.211629E-01
curvature: -3.00 expect dE=-0.161E+00 dE for cont linesearch -0.528E-05
trial: gam= 0.80822 g(F)= 0.536E-01 g(S)= 0.000E+00 ort =-0.949E-03 (trialstep = 0.628E+00)
search vector abs. value= 0.387E+00