Using device 1 (rank 2, local rank 2, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 0 (rank 1, local rank 1, local size 4) : Tesla V100-SXM2-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR W H N
POSCAR found : 3 types and 76 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 126 x 48 x 48...
creating 32 CUFFT plans with grid size 126 x 48 x 48...
creating 32 CUFFT plans with grid size 126 x 48 x 48...
creating 32 CUFFT plans with grid size 126 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.130891300447E+05 0.13089E+05 -0.55701E+05 51552 0.146E+03
DAV: 2 -0.151518080831E+03 -0.13241E+05 -0.12868E+05 50376 0.514E+02
DAV: 3 -0.920795599748E+03 -0.76928E+03 -0.73253E+03 54552 0.126E+02
DAV: 4 -0.968096424561E+03 -0.47301E+02 -0.45479E+02 59472 0.254E+01
DAV: 5 -0.970523901092E+03 -0.24275E+01 -0.23989E+01 62904 0.535E+00 0.160E+02
DAV: 6 -0.105181325307E+04 -0.81289E+02 -0.48893E+02 61088 0.423E+01 0.877E+01
DAV: 7 -0.159135400577E+04 -0.53954E+03 -0.51524E+03 65756 0.842E+01 0.111E+02
DAV: 8 -0.130125536735E+04 0.29010E+03 -0.25792E+03 65504 0.567E+01 0.941E+01
DAV: 9 -0.102707557769E+04 0.27418E+03 -0.15660E+03 65728 0.431E+01 0.590E+01
DAV: 10 -0.925710443424E+03 0.10137E+03 -0.62409E+02 63888 0.257E+01 0.314E+01
DAV: 11 -0.916158741172E+03 0.95517E+01 -0.11265E+02 60208 0.115E+01 0.204E+01
DAV: 12 -0.911403464801E+03 0.47553E+01 -0.16265E+01 62048 0.523E+00 0.154E+01
DAV: 13 -0.910540676688E+03 0.86279E+00 -0.30471E+00 56344 0.249E+00 0.143E+01
DAV: 14 -0.910640624626E+03 -0.99948E-01 -0.25185E-01 61976 0.612E-01 0.143E+01
DAV: 15 -0.910726031253E+03 -0.85407E-01 -0.10819E-02 61088 0.118E-01 0.144E+01
DAV: 16 -0.907347722100E+03 0.33783E+01 -0.20351E+00 53360 0.187E+00 0.116E+01
DAV: 17 -0.905598940787E+03 0.17488E+01 -0.26871E+00 58336 0.252E+00 0.116E+01
DAV: 18 -0.905148756005E+03 0.45018E+00 -0.19283E+00 60264 0.302E+00 0.147E+01
DAV: 19 -0.905736893829E+03 -0.58814E+00 -0.22727E+00 59344 0.329E+00 0.223E+01
DAV: 20 -0.906211886103E+03 -0.47499E+00 -0.56133E-01 58912 0.157E+00 0.259E+01
DAV: 21 -0.906855213561E+03 -0.64333E+00 -0.31854E-01 57040 0.123E+00 0.301E+01
DAV: 22 -0.907928320371E+03 -0.10731E+01 -0.56333E-01 58624 0.137E+00 0.353E+01
DAV: 23 -0.908191137488E+03 -0.26282E+00 -0.81769E-02 59808 0.415E-01 0.366E+01
DAV: 24 -0.907793634743E+03 0.39750E+00 -0.54428E-02 53776 0.458E-01 0.345E+01
DAV: 25 -0.907437464164E+03 0.35617E+00 -0.49272E-02 57648 0.403E-01 0.328E+01
DAV: 26 -0.905356222933E+03 0.20812E+01 -0.20026E+00 54488 0.276E+00 0.195E+01
DAV: 27 -0.904434985758E+03 0.92124E+00 -0.21172E+00 57224 0.286E+00 0.738E+00
DAV: 28 -0.904359243595E+03 0.75742E-01 -0.30302E-01 60720 0.101E+00 0.438E+00
DAV: 29 -0.904307441384E+03 0.51802E-01 -0.11966E-01 56520 0.859E-01 0.209E+00
DAV: 30 -0.904313282105E+03 -0.58407E-02 -0.18954E-01 57352 0.102E+00 0.310E+00
DAV: 31 -0.904317015477E+03 -0.37334E-02 -0.42901E-02 59816 0.397E-01 0.314E+00
DAV: 32 -0.904297374008E+03 0.19641E-01 -0.35752E-02 53552 0.483E-01 0.146E+00
DAV: 33 -0.904292938171E+03 0.44358E-02 -0.18608E-02 57664 0.310E-01 0.448E-01
DAV: 34 -0.904294161140E+03 -0.12230E-02 -0.12211E-02 55040 0.263E-01 0.782E-01
DAV: 35 -0.904293482745E+03 0.67840E-03 -0.20122E-03 53992 0.103E-01 0.711E-01
DAV: 36 -0.904293118356E+03 0.36439E-03 -0.73439E-04 54744 0.699E-02 0.721E-01
DAV: 37 -0.904292739191E+03 0.37916E-03 -0.77420E-04 56592 0.674E-02 0.571E-01
DAV: 38 -0.904292174455E+03 0.56474E-03 -0.38320E-03 54488 0.158E-01 0.842E-02
DAV: 39 -0.904292770751E+03 -0.59630E-03 -0.15051E-03 59192 0.779E-02 0.329E-01
DAV: 40 -0.904292943754E+03 -0.17300E-03 -0.26667E-04 56048 0.376E-02 0.314E-01
DAV: 41 -0.904292928905E+03 0.14849E-04 -0.51522E-04 53592 0.613E-02 0.121E-01
DAV: 42 -0.904293085925E+03 -0.15702E-03 -0.10450E-04 51584 0.196E-02 0.821E-02
DAV: 43 -0.904293214449E+03 -0.12852E-03 -0.20013E-05 34112 0.117E-02 0.908E-02
DAV: 44 -0.904293398869E+03 -0.18442E-03 -0.86125E-05 42744 0.201E-02 0.187E-02
DAV: 45 -0.904293520078E+03 -0.12121E-03 -0.26190E-05 38760 0.882E-03 0.297E-02
DAV: 46 -0.904293553654E+03 -0.33576E-04 -0.58918E-06 28712 0.668E-03 0.197E-02
DAV: 47 -0.904293569300E+03 -0.15646E-04 -0.19917E-06 25704 0.354E-03 0.143E-02
DAV: 48 -0.904293585637E+03 -0.16337E-04 -0.23082E-06 28280 0.353E-03 0.207E-02
DAV: 49 -0.904293602886E+03 -0.17249E-04 -0.12200E-06 28872 0.180E-03 0.214E-02
DAV: 50 -0.904293612638E+03 -0.97518E-05 -0.13182E-06 28008 0.270E-03
1 F= -.90429361E+03 E0= -.90431383E+03 d E =-.904294E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.342E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.342E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.896537904353E+03 0.77557E+01 -0.45870E+02 48252 0.608E+01 0.817E+00
DAV: 2 -0.905944044552E+03 -0.94061E+01 -0.10167E+02 46632 0.149E+01 0.658E+00
DAV: 3 -0.907676094526E+03 -0.17320E+01 -0.56412E+00 58376 0.757E+00 0.799E+00
DAV: 4 -0.906437581525E+03 0.12385E+01 -0.95379E+00 63000 0.716E+00 0.593E+00
DAV: 5 -0.906009774837E+03 0.42781E+00 -0.33205E+00 59456 0.464E+00 0.381E+00
DAV: 6 -0.905700102474E+03 0.30967E+00 -0.14191E+00 58768 0.302E+00 0.175E+00
DAV: 7 -0.905653248274E+03 0.46854E-01 -0.41793E-01 59080 0.197E+00 0.868E-01
DAV: 8 -0.905644676999E+03 0.85713E-02 -0.14017E-01 58320 0.103E+00 0.654E-01
DAV: 9 -0.905636840769E+03 0.78362E-02 -0.34890E-02 58312 0.592E-01 0.342E-01
DAV: 10 -0.905636791095E+03 0.49674E-04 -0.12930E-02 58656 0.320E-01 0.319E-01
DAV: 11 -0.905634947952E+03 0.18431E-02 -0.86801E-03 58544 0.264E-01 0.146E-01
DAV: 12 -0.905634810956E+03 0.13700E-03 -0.29211E-03 57464 0.137E-01 0.745E-02
DAV: 13 -0.905634864114E+03 -0.53158E-04 -0.76819E-04 56896 0.726E-02 0.558E-02
DAV: 14 -0.905634884097E+03 -0.19983E-04 -0.21605E-04 55928 0.436E-02 0.328E-02
DAV: 15 -0.905634996955E+03 -0.11286E-03 -0.75980E-05 45928 0.262E-02 0.184E-02
DAV: 16 -0.905635062586E+03 -0.65631E-04 -0.54834E-05 43984 0.228E-02 0.177E-02
DAV: 17 -0.905635094528E+03 -0.31942E-04 -0.21298E-05 36272 0.142E-02 0.807E-03
DAV: 18 -0.905635128566E+03 -0.34038E-04 -0.57593E-06 27872 0.710E-03 0.537E-03
DAV: 19 -0.905635191200E+03 -0.62633E-04 -0.60999E-06 33456 0.522E-03 0.389E-03
DAV: 20 -0.905635243733E+03 -0.52533E-04 -0.49263E-06 33000 0.477E-03 0.314E-03
DAV: 21 -0.905635273847E+03 -0.30113E-04 -0.24040E-06 29408 0.343E-03 0.256E-03
DAV: 22 -0.905635299620E+03 -0.25773E-04 -0.21748E-06 31344 0.267E-03 0.217E-03
DAV: 23 -0.905635323228E+03 -0.23608E-04 -0.21778E-06 30656 0.234E-03 0.140E-03
DAV: 24 -0.905635342086E+03 -0.18858E-04 -0.22223E-06 31864 0.169E-03 0.705E-04
DAV: 25 -0.905635348344E+03 -0.62588E-05 -0.68189E-07 26824 0.988E-04
2 F= -.90563535E+03 E0= -.90566087E+03 d E =-.134174E+01
trial-energy change: -1.341736 1 .order -1.320836 -3.417177 0.775506
step: 0.8195(harm= 0.8150) dis= 0.09568 next Energy= -905.705231 (dE=-0.141E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905449232079E+03 0.18611E+00 -0.15181E+01 47604 0.104E+01 0.155E+00
DAV: 2 -0.906011686207E+03 -0.56245E+00 -0.37219E+00 50872 0.330E+00 0.310E+00
DAV: 3 -0.905754703775E+03 0.25698E+00 -0.14467E+00 57752 0.295E+00 0.155E+00
DAV: 4 -0.905725537675E+03 0.29166E-01 -0.18185E-01 60092 0.125E+00 0.942E-01
DAV: 5 -0.905712000854E+03 0.13537E-01 -0.92681E-02 60104 0.102E+00 0.607E-01
DAV: 6 -0.905709047522E+03 0.29533E-02 -0.45428E-02 58960 0.651E-01 0.463E-01
DAV: 7 -0.905704948902E+03 0.40986E-02 -0.17095E-02 57876 0.406E-01 0.144E-01
DAV: 8 -0.905705099564E+03 -0.15066E-03 -0.31965E-03 58896 0.138E-01 0.131E-01
DAV: 9 -0.905704858982E+03 0.24058E-03 -0.10286E-03 58408 0.990E-02 0.838E-02
DAV: 10 -0.905704819624E+03 0.39358E-04 -0.41100E-04 55584 0.547E-02 0.500E-02
DAV: 11 -0.905704832807E+03 -0.13183E-04 -0.31679E-04 55952 0.528E-02 0.434E-02
DAV: 12 -0.905704793434E+03 0.39373E-04 -0.15909E-04 54888 0.376E-02 0.177E-02
DAV: 13 -0.905704798703E+03 -0.52690E-05 -0.28154E-05 39784 0.143E-02
3 F= -.90570480E+03 E0= -.90573287E+03 d E =-.141119E+01
curvature: -0.41 expect dE=-0.359E+00 dE for cont linesearch -0.451E-05
trial: gam= 0.25588 g(F)= 0.881E+00 g(S)= 0.000E+00 ort = 0.615E-02 (trialstep = 0.964E+00)
search vector abs. value= 0.111E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.903964027925E+03 0.17408E+01 -0.14327E+02 48176 0.291E+01 0.609E+00
DAV: 2 -0.905618912405E+03 -0.16549E+01 -0.20082E+01 46968 0.669E+00 0.349E+00
DAV: 3 -0.908608301438E+03 -0.29894E+01 -0.71927E+00 65792 0.708E+00 0.936E+00
DAV: 4 -0.905574564427E+03 0.30337E+01 -0.47800E+00 65496 0.546E+00 0.198E+00
DAV: 5 -0.905638354378E+03 -0.63790E-01 -0.66817E-01 58600 0.170E+00 0.176E+00
DAV: 6 -0.905583842904E+03 0.54511E-01 -0.36226E-01 58480 0.173E+00 0.905E-01
DAV: 7 -0.905573117282E+03 0.10726E-01 -0.75772E-02 60104 0.806E-01 0.549E-01
DAV: 8 -0.905568281455E+03 0.48358E-02 -0.39189E-02 58608 0.574E-01 0.312E-01
DAV: 9 -0.905566353033E+03 0.19284E-02 -0.14881E-02 58648 0.355E-01 0.246E-01
DAV: 10 -0.905565562686E+03 0.79035E-03 -0.72566E-03 56776 0.223E-01 0.133E-01
DAV: 11 -0.905565623056E+03 -0.60370E-04 -0.24693E-03 59072 0.139E-01 0.111E-01
DAV: 12 -0.905565489087E+03 0.13397E-03 -0.11998E-03 57736 0.101E-01 0.572E-02
DAV: 13 -0.905565506272E+03 -0.17185E-04 -0.24790E-04 56040 0.443E-02 0.322E-02
DAV: 14 -0.905565561703E+03 -0.55431E-04 -0.67407E-05 45312 0.240E-02 0.264E-02
DAV: 15 -0.905565654892E+03 -0.93190E-04 -0.42199E-05 41456 0.199E-02 0.150E-02
DAV: 16 -0.905565740128E+03 -0.85236E-04 -0.23397E-05 37968 0.146E-02 0.885E-03
DAV: 17 -0.905565777669E+03 -0.37541E-04 -0.10236E-05 32184 0.916E-03 0.574E-03
DAV: 18 -0.905565836515E+03 -0.58846E-04 -0.56423E-06 32672 0.570E-03 0.486E-03
DAV: 19 -0.905565931789E+03 -0.95274E-04 -0.98435E-06 36208 0.518E-03 0.395E-03
DAV: 20 -0.905565973354E+03 -0.41565E-04 -0.32400E-06 32832 0.396E-03 0.288E-03
DAV: 21 -0.905565995432E+03 -0.22078E-04 -0.18073E-06 29064 0.274E-03 0.221E-03
DAV: 22 -0.905566015021E+03 -0.19589E-04 -0.18222E-06 31816 0.229E-03 0.151E-03
DAV: 23 -0.905566031883E+03 -0.16862E-04 -0.17503E-06 30584 0.173E-03 0.962E-04
DAV: 24 -0.905566040876E+03 -0.89924E-05 -0.79128E-07 28984 0.118E-03
4 F= -.90556604E+03 E0= -.90558659E+03 d E =0.138758E+00
trial-energy change: 0.138758 1 .order 0.099365 -0.850247 1.048977
step: 0.4023(harm= 0.4315) dis= 0.01964 next Energy= -905.879388 (dE=-0.175E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905326249193E+03 0.23978E+00 -0.48646E+01 48184 0.167E+01 0.354E+00
DAV: 2 -0.906344239657E+03 -0.10180E+01 -0.78415E+00 50488 0.459E+00 0.402E+00
DAV: 3 -0.906306588840E+03 0.37651E-01 -0.38566E+00 60952 0.493E+00 0.391E+00
DAV: 4 -0.905935653940E+03 0.37093E+00 -0.12701E+00 62064 0.270E+00 0.147E+00
DAV: 5 -0.905925383236E+03 0.10271E-01 -0.42288E-01 59344 0.198E+00 0.125E+00
DAV: 6 -0.905888843367E+03 0.36540E-01 -0.17390E-01 59304 0.142E+00 0.807E-01
DAV: 7 -0.905879851367E+03 0.89920E-02 -0.58549E-02 58696 0.684E-01 0.374E-01
DAV: 8 -0.905879254903E+03 0.59646E-03 -0.18265E-02 58776 0.374E-01 0.261E-01
DAV: 9 -0.905878163551E+03 0.10914E-02 -0.72278E-03 58552 0.254E-01 0.166E-01
DAV: 10 -0.905878067319E+03 0.96232E-04 -0.21604E-03 57488 0.125E-01 0.915E-02
DAV: 11 -0.905878121021E+03 -0.53702E-04 -0.12005E-03 57704 0.987E-02 0.704E-02
DAV: 12 -0.905878062641E+03 0.58380E-04 -0.50989E-04 56792 0.636E-02 0.302E-02
DAV: 13 -0.905878117574E+03 -0.54933E-04 -0.10198E-04 50536 0.288E-02 0.201E-02
DAV: 14 -0.905878153843E+03 -0.36269E-04 -0.31090E-05 40552 0.172E-02 0.128E-02
DAV: 15 -0.905878221450E+03 -0.67607E-04 -0.13774E-05 36176 0.920E-03 0.729E-03
DAV: 16 -0.905878267443E+03 -0.45993E-04 -0.10065E-05 35368 0.898E-03 0.619E-03
DAV: 17 -0.905878292374E+03 -0.24932E-04 -0.43364E-06 29808 0.627E-03 0.399E-03
DAV: 18 -0.905878319390E+03 -0.27016E-04 -0.33750E-06 32088 0.422E-03 0.275E-03
DAV: 19 -0.905878356192E+03 -0.36802E-04 -0.47517E-06 35008 0.311E-03 0.180E-03
DAV: 20 -0.905878382226E+03 -0.26034E-04 -0.28090E-06 32560 0.251E-03 0.151E-03
DAV: 21 -0.905878405007E+03 -0.22782E-04 -0.36622E-06 34088 0.205E-03 0.139E-03
DAV: 22 -0.905878418606E+03 -0.13599E-04 -0.17548E-06 31544 0.166E-03 0.894E-04
DAV: 23 -0.905878424169E+03 -0.55629E-05 -0.96143E-07 26896 0.110E-03
5 F= -.90587842E+03 E0= -.90590365E+03 d E =-.173625E+00
curvature: -0.27 expect dE=-0.719E-01 dE for cont linesearch -0.722E-06
trial: gam= 0.28804 g(F)= 0.266E+00 g(S)= 0.000E+00 ort =-0.172E-02 (trialstep = 0.852E+00)
search vector abs. value= 0.357E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905465237209E+03 0.41318E+00 -0.35712E+01 48292 0.171E+01 0.211E+00
DAV: 2 -0.906030256177E+03 -0.56502E+00 -0.61409E+00 47768 0.382E+00 0.159E+00
DAV: 3 -0.906378211089E+03 -0.34795E+00 -0.10405E+00 65144 0.276E+00 0.325E+00
DAV: 4 -0.906030094832E+03 0.34812E+00 -0.12699E+00 64496 0.249E+00 0.109E+00
DAV: 5 -0.906032911445E+03 -0.28166E-02 -0.15125E-01 60032 0.119E+00 0.866E-01
DAV: 6 -0.906020894854E+03 0.12017E-01 -0.11176E-01 58904 0.114E+00 0.569E-01
DAV: 7 -0.906010616969E+03 0.10278E-01 -0.40866E-02 58952 0.639E-01 0.210E-01
DAV: 8 -0.906010197540E+03 0.41943E-03 -0.69854E-03 57848 0.205E-01 0.144E-01
DAV: 9 -0.906009790478E+03 0.40706E-03 -0.14663E-03 57104 0.107E-01 0.679E-02
DAV: 10 -0.906009781390E+03 0.90881E-05 -0.53126E-04 53480 0.593E-02 0.442E-02
DAV: 11 -0.906009794189E+03 -0.12800E-04 -0.31466E-04 57384 0.530E-02 0.371E-02
DAV: 12 -0.906009775377E+03 0.18812E-04 -0.10244E-04 50576 0.304E-02 0.126E-02
DAV: 13 -0.906009785583E+03 -0.10205E-04 -0.20640E-05 35552 0.154E-02 0.101E-02
DAV: 14 -0.906009795009E+03 -0.94260E-05 -0.11618E-05 30264 0.115E-02
6 F= -.90600980E+03 E0= -.90603264E+03 d E =-.131371E+00
trial-energy change: -0.131371 1 .order -0.129820 -0.226193 -0.033447
step: 0.9915(harm= 0.9994) dis= 0.04980 next Energy= -906.012549 (dE=-0.134E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905997998237E+03 0.11787E-01 -0.96633E-01 48024 0.281E+00 0.348E-01
DAV: 2 -0.906012763218E+03 -0.14765E-01 -0.16321E-01 49468 0.627E-01 0.218E-01
DAV: 3 -0.906016032340E+03 -0.32691E-02 -0.11561E-02 60216 0.310E-01 0.342E-01
DAV: 4 -0.906013051604E+03 0.29807E-02 -0.10885E-02 61168 0.272E-01 0.160E-01
DAV: 5 -0.906013353261E+03 -0.30166E-03 -0.52064E-03 59400 0.179E-01 0.161E-01
DAV: 6 -0.906012869584E+03 0.48368E-03 -0.29291E-03 58392 0.175E-01 0.850E-02
DAV: 7 -0.906012633058E+03 0.23653E-03 -0.97089E-04 57496 0.103E-01 0.337E-02
DAV: 8 -0.906012624633E+03 0.84242E-05 -0.19602E-04 55384 0.353E-02 0.264E-02
DAV: 9 -0.906012613123E+03 0.11510E-04 -0.52760E-05 44808 0.217E-02 0.115E-02
DAV: 10 -0.906012616594E+03 -0.34703E-05 -0.13195E-05 30280 0.107E-02
7 F= -.90601262E+03 E0= -.90603498E+03 d E =-.134192E+00
curvature: -0.67 expect dE=-0.114E+00 dE for cont linesearch -0.341E-06
trial: gam= 0.57086 g(F)= 0.170E+00 g(S)= 0.000E+00 ort =-0.426E-03 (trialstep = 0.880E+00)
search vector abs. value= 0.286E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905718019696E+03 0.29459E+00 -0.31179E+01 47560 0.133E+01 0.163E+00
DAV: 2 -0.906163708076E+03 -0.44569E+00 -0.38764E+00 49440 0.324E+00 0.240E+00
DAV: 3 -0.906106167712E+03 0.57540E-01 -0.98608E-01 60552 0.259E+00 0.172E+00
DAV: 4 -0.906037716852E+03 0.68451E-01 -0.29282E-01 63164 0.155E+00 0.881E-01
DAV: 5 -0.906027333697E+03 0.10383E-01 -0.82751E-02 60220 0.929E-01 0.628E-01
DAV: 6 -0.906026976738E+03 0.35696E-03 -0.54162E-02 59104 0.761E-01 0.494E-01
DAV: 7 -0.906020000530E+03 0.69762E-02 -0.25761E-02 58568 0.514E-01 0.155E-01
DAV: 8 -0.906019894403E+03 0.10613E-03 -0.48126E-03 58472 0.182E-01 0.116E-01
DAV: 9 -0.906019742237E+03 0.15217E-03 -0.11693E-03 57584 0.101E-01 0.687E-02
DAV: 10 -0.906019762679E+03 -0.20442E-04 -0.34757E-04 55504 0.491E-02 0.462E-02
DAV: 11 -0.906019760570E+03 0.21088E-05 -0.25093E-04 56952 0.465E-02 0.329E-02
DAV: 12 -0.906019753035E+03 0.75349E-05 -0.84386E-05 48320 0.270E-02
8 F= -.90601975E+03 E0= -.90604126E+03 d E =-.713644E-02
trial-energy change: -0.007136 1 .order -0.000958 -0.149064 0.147148
step: 0.4700(harm= 0.4426) dis= 0.01720 next Energy= -906.053387 (dE=-0.408E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905988950333E+03 0.30810E-01 -0.67814E+00 47516 0.623E+00 0.764E-01
DAV: 2 -0.906069860439E+03 -0.80910E-01 -0.78637E-01 49440 0.145E+00 0.890E-01
DAV: 3 -0.906087430637E+03 -0.17570E-01 -0.23468E-01 63848 0.113E+00 0.104E+00
DAV: 4 -0.906057240061E+03 0.30191E-01 -0.88076E-02 64472 0.821E-01 0.421E-01
DAV: 5 -0.906054923449E+03 0.23166E-02 -0.16866E-02 59912 0.433E-01 0.296E-01
DAV: 6 -0.906055293343E+03 -0.36989E-03 -0.13021E-02 58328 0.362E-01 0.254E-01
DAV: 7 -0.906053433858E+03 0.18595E-02 -0.63675E-03 58392 0.256E-01 0.739E-02
DAV: 8 -0.906053415689E+03 0.18169E-04 -0.11278E-03 58120 0.903E-02 0.568E-02
DAV: 9 -0.906053383259E+03 0.32430E-04 -0.28953E-04 56104 0.493E-02 0.340E-02
DAV: 10 -0.906053383753E+03 -0.49418E-06 -0.84504E-05 47416 0.262E-02
9 F= -.90605338E+03 E0= -.90607537E+03 d E =-.407672E-01
curvature: -0.37 expect dE=-0.389E-01 dE for cont linesearch -0.167E-06
trial: gam= 0.62910 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.359E-03 (trialstep = 0.798E+00)
search vector abs. value= 0.218E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905911582119E+03 0.14180E+00 -0.18396E+01 47556 0.108E+01 0.118E+00
DAV: 2 -0.906355815658E+03 -0.44423E+00 -0.29328E+00 52136 0.310E+00 0.282E+00
DAV: 3 -0.906143749389E+03 0.21207E+00 -0.10642E+00 57480 0.256E+00 0.115E+00
DAV: 4 -0.906126120014E+03 0.17629E-01 -0.14288E-01 60648 0.113E+00 0.706E-01
DAV: 5 -0.906116362557E+03 0.97575E-02 -0.46526E-02 59512 0.687E-01 0.395E-01
DAV: 6 -0.906120026973E+03 -0.36644E-02 -0.31793E-02 59480 0.553E-01 0.461E-01
DAV: 7 -0.906114356997E+03 0.56700E-02 -0.17717E-02 59208 0.394E-01 0.130E-01
DAV: 8 -0.906114264555E+03 0.92443E-04 -0.29821E-03 58104 0.134E-01 0.732E-02
DAV: 9 -0.906114243518E+03 0.21036E-04 -0.53296E-04 56464 0.663E-02 0.493E-02
DAV: 10 -0.906114258661E+03 -0.15143E-04 -0.23242E-04 56448 0.442E-02 0.374E-02
DAV: 11 -0.906114249206E+03 0.94552E-05 -0.14210E-04 53048 0.340E-02 0.167E-02
DAV: 12 -0.906114259029E+03 -0.98231E-05 -0.34672E-05 40400 0.181E-02
10 F= -.90611426E+03 E0= -.90613575E+03 d E =-.608753E-01
trial-energy change: -0.060875 1 .order -0.060228 -0.083803 -0.036653
step: 1.3422(harm= 1.4177) dis= 0.04225 next Energy= -906.126977 (dE=-0.736E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906033118894E+03 0.81130E-01 -0.86022E+00 47312 0.735E+00 0.809E-01
DAV: 2 -0.906236829598E+03 -0.20371E+00 -0.13594E+00 53232 0.212E+00 0.191E+00
DAV: 3 -0.906141405713E+03 0.95424E-01 -0.46653E-01 57488 0.175E+00 0.785E-01
DAV: 4 -0.906132905646E+03 0.85001E-02 -0.65016E-02 60528 0.773E-01 0.480E-01
DAV: 5 -0.906128359391E+03 0.45463E-02 -0.21084E-02 59864 0.472E-01 0.270E-01
DAV: 6 -0.906129969240E+03 -0.16098E-02 -0.14157E-02 59648 0.373E-01 0.309E-01
DAV: 7 -0.906127474269E+03 0.24950E-02 -0.80812E-03 59000 0.270E-01 0.905E-02
DAV: 8 -0.906127421362E+03 0.52907E-04 -0.14208E-03 57800 0.955E-02 0.498E-02
DAV: 9 -0.906127423028E+03 -0.16656E-05 -0.25222E-04 55320 0.452E-02 0.336E-02
DAV: 10 -0.906127437406E+03 -0.14378E-04 -0.10552E-04 50288 0.306E-02 0.251E-02
DAV: 11 -0.906127443863E+03 -0.64572E-05 -0.63297E-05 45472 0.234E-02
11 F= -.90612744E+03 E0= -.90614832E+03 d E =-.740601E-01
curvature: -1.45 expect dE=-0.131E+00 dE for cont linesearch -0.297E-05
trial: gam= 0.93753 g(F)= 0.902E-01 g(S)= 0.000E+00 ort = 0.669E-03 (trialstep = 0.699E+00)
search vector abs. value= 0.283E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905970981833E+03 0.15646E+00 -0.17969E+01 47008 0.114E+01 0.110E+00
DAV: 2 -0.906328117310E+03 -0.35714E+00 -0.26864E+00 50576 0.289E+00 0.222E+00
DAV: 3 -0.906207413011E+03 0.12070E+00 -0.74156E-01 58928 0.223E+00 0.101E+00
DAV: 4 -0.906188730779E+03 0.18682E-01 -0.10730E-01 60044 0.963E-01 0.585E-01
DAV: 5 -0.906179989848E+03 0.87409E-02 -0.32698E-02 58864 0.597E-01 0.320E-01
DAV: 6 -0.906181377743E+03 -0.13879E-02 -0.16134E-02 57152 0.372E-01 0.310E-01
DAV: 7 -0.906179118206E+03 0.22595E-02 -0.83089E-03 57576 0.282E-01 0.903E-02
DAV: 8 -0.906179150292E+03 -0.32086E-04 -0.13550E-03 57032 0.945E-02 0.711E-02
DAV: 9 -0.906179138360E+03 0.11933E-04 -0.51072E-04 56408 0.729E-02 0.491E-02
DAV: 10 -0.906179137651E+03 0.70879E-06 -0.24128E-04 55424 0.444E-02 0.300E-02
DAV: 11 -0.906179141632E+03 -0.39806E-05 -0.10782E-04 48856 0.323E-02 0.169E-02
DAV: 12 -0.906179153098E+03 -0.11467E-04 -0.29412E-05 38136 0.168E-02 0.962E-03
DAV: 13 -0.906179168757E+03 -0.15658E-04 -0.92908E-06 28936 0.949E-03 0.745E-03
DAV: 14 -0.906179181673E+03 -0.12916E-04 -0.39468E-06 26560 0.622E-03 0.334E-03
DAV: 15 -0.906179195267E+03 -0.13594E-04 -0.17259E-06 28904 0.314E-03 0.213E-03
DAV: 16 -0.906179207795E+03 -0.12528E-04 -0.12239E-06 27584 0.256E-03 0.177E-03
DAV: 17 -0.906179219881E+03 -0.12086E-04 -0.10270E-06 29248 0.208E-03 0.129E-03
DAV: 18 -0.906179229038E+03 -0.91564E-05 -0.82625E-07 27120 0.150E-03
12 F= -.90617923E+03 E0= -.90619781E+03 d E =-.517852E-01
trial-energy change: -0.051785 1 .order -0.051612 -0.063436 -0.039788
step: 1.7567(harm= 1.8738) dis= 0.05496 next Energy= -906.209968 (dE=-0.825E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905733005237E+03 0.44621E+00 -0.41205E+01 46956 0.173E+01 0.170E+00
DAV: 2 -0.906643111197E+03 -0.91011E+00 -0.63843E+00 49976 0.456E+00 0.373E+00
DAV: 3 -0.906267900459E+03 0.37521E+00 -0.19745E+00 58648 0.349E+00 0.147E+00
DAV: 4 -0.906235219275E+03 0.32681E-01 -0.24778E-01 60576 0.146E+00 0.924E-01
DAV: 5 -0.906212490296E+03 0.22729E-01 -0.81794E-02 59496 0.924E-01 0.492E-01
DAV: 6 -0.906216333380E+03 -0.38431E-02 -0.38744E-02 57776 0.575E-01 0.489E-01
DAV: 7 -0.906210684490E+03 0.56489E-02 -0.20932E-02 57944 0.443E-01 0.141E-01
DAV: 8 -0.906210710037E+03 -0.25547E-04 -0.31654E-03 56608 0.141E-01 0.103E-01
DAV: 9 -0.906210697347E+03 0.12690E-04 -0.10647E-03 57224 0.108E-01 0.754E-02
DAV: 10 -0.906210680913E+03 0.16434E-04 -0.55928E-04 56352 0.696E-02 0.475E-02
DAV: 11 -0.906210669111E+03 0.11802E-04 -0.27954E-04 55448 0.532E-02 0.275E-02
DAV: 12 -0.906210672392E+03 -0.32814E-05 -0.88668E-05 49120 0.285E-02
13 F= -.90621067E+03 E0= -.90622613E+03 d E =-.832285E-01
curvature: -2.89 expect dE=-0.473E+00 dE for cont linesearch -0.876E-05
trial: gam= 1.55326 g(F)= 0.163E+00 g(S)= 0.000E+00 ort = 0.926E-03 (trialstep = 0.303E+00)
search vector abs. value= 0.850E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906111263722E+03 0.99405E-01 -0.10508E+01 46876 0.899E+00 0.933E-01
DAV: 2 -0.906347082381E+03 -0.23582E+00 -0.17669E+00 50392 0.235E+00 0.178E+00
DAV: 3 -0.906270592006E+03 0.76490E-01 -0.46512E-01 59512 0.186E+00 0.867E-01
DAV: 4 -0.906255735250E+03 0.14857E-01 -0.66060E-02 59936 0.780E-01 0.479E-01
DAV: 5 -0.906250361534E+03 0.53737E-02 -0.21736E-02 59064 0.507E-01 0.266E-01
DAV: 6 -0.906251715774E+03 -0.13542E-02 -0.13643E-02 58112 0.350E-01 0.297E-01
DAV: 7 -0.906249552852E+03 0.21629E-02 -0.67652E-03 57928 0.252E-01 0.842E-02
DAV: 8 -0.906249578120E+03 -0.25269E-04 -0.96615E-04 56632 0.756E-02 0.566E-02
DAV: 9 -0.906249585829E+03 -0.77091E-05 -0.35400E-04 55432 0.571E-02 0.429E-02
DAV: 10 -0.906249584981E+03 0.84817E-06 -0.19052E-04 54152 0.417E-02 0.277E-02
DAV: 11 -0.906249583307E+03 0.16738E-05 -0.87423E-05 47824 0.292E-02
14 F= -.90624958E+03 E0= -.90626381E+03 d E =-.389109E-01
trial-energy change: -0.038911 1 .order -0.038356 -0.050012 -0.026700
step: 0.5768(harm= 0.6510) dis= 0.03683 next Energy= -906.262014 (dE=-0.513E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906151461030E+03 0.98124E-01 -0.85304E+00 46832 0.811E+00 0.842E-01
DAV: 2 -0.906340389224E+03 -0.18893E+00 -0.14201E+00 50760 0.212E+00 0.158E+00
DAV: 3 -0.906280814145E+03 0.59575E-01 -0.35960E-01 59440 0.167E+00 0.780E-01
DAV: 4 -0.906268414987E+03 0.12399E-01 -0.51397E-02 59904 0.697E-01 0.424E-01
DAV: 5 -0.906264238914E+03 0.41761E-02 -0.17113E-02 58856 0.456E-01 0.239E-01
DAV: 6 -0.906265119079E+03 -0.88017E-03 -0.10653E-02 57984 0.306E-01 0.254E-01
DAV: 7 -0.906263571968E+03 0.15471E-02 -0.50675E-03 57904 0.217E-01 0.744E-02
DAV: 8 -0.906263586437E+03 -0.14469E-04 -0.71648E-04 56480 0.665E-02 0.498E-02
DAV: 9 -0.906263588915E+03 -0.24785E-05 -0.27609E-04 55472 0.505E-02 0.366E-02
DAV: 10 -0.906263587818E+03 0.10970E-05 -0.14142E-04 51216 0.356E-02 0.228E-02
DAV: 11 -0.906263586275E+03 0.15431E-05 -0.62121E-05 44880 0.252E-02
15 F= -.90626359E+03 E0= -.90627723E+03 d E =-.529139E-01
curvature: -1.60 expect dE=-0.262E+00 dE for cont linesearch -0.217E-03
trial: gam= 0.83896 g(F)= 0.163E+00 g(S)= 0.000E+00 ort = 0.107E-01 (trialstep = 0.358E+00)
search vector abs. value= 0.779E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906099298086E+03 0.16429E+00 -0.13738E+01 46792 0.108E+01 0.112E+00
DAV: 2 -0.906486717066E+03 -0.38742E+00 -0.27974E+00 50592 0.299E+00 0.230E+00
DAV: 3 -0.906345698034E+03 0.14102E+00 -0.76735E-01 58648 0.238E+00 0.996E-01
DAV: 4 -0.906327853068E+03 0.17845E-01 -0.95995E-02 59636 0.971E-01 0.586E-01
DAV: 5 -0.906319108773E+03 0.87443E-02 -0.32956E-02 58976 0.626E-01 0.312E-01
DAV: 6 -0.906320847424E+03 -0.17387E-02 -0.19690E-02 58360 0.419E-01 0.348E-01
DAV: 7 -0.906318053028E+03 0.27944E-02 -0.94516E-03 58224 0.298E-01 0.112E-01
DAV: 8 -0.906318044473E+03 0.85549E-05 -0.14253E-03 56632 0.944E-02 0.695E-02
DAV: 9 -0.906318044499E+03 -0.26543E-07 -0.41190E-04 55528 0.626E-02 0.507E-02
DAV: 10 -0.906318054660E+03 -0.10160E-04 -0.26424E-04 56600 0.489E-02 0.364E-02
DAV: 11 -0.906318036642E+03 0.18018E-04 -0.14778E-04 51136 0.381E-02 0.191E-02
DAV: 12 -0.906318036593E+03 0.48720E-07 -0.36391E-05 39760 0.182E-02
16 F= -.90631804E+03 E0= -.90633214E+03 d E =-.544503E-01
trial-energy change: -0.054450 1 .order -0.054000 -0.061711 -0.046288
step: 1.0646(harm= 1.4329) dis= 0.07635 next Energy= -906.367159 (dE=-0.104E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.905510423143E+03 0.80761E+00 -0.53283E+01 46928 0.214E+01 0.220E+00
DAV: 2 -0.907012356474E+03 -0.15019E+01 -0.10816E+01 49808 0.592E+00 0.440E+00
DAV: 3 -0.906474928862E+03 0.53743E+00 -0.27332E+00 57632 0.444E+00 0.185E+00
DAV: 4 -0.906415554495E+03 0.59374E-01 -0.41751E-01 61300 0.191E+00 0.116E+00
DAV: 5 -0.906377961541E+03 0.37593E-01 -0.13199E-01 59296 0.123E+00 0.609E-01
DAV: 6 -0.906382134703E+03 -0.41732E-02 -0.68346E-02 57984 0.756E-01 0.598E-01
DAV: 7 -0.906374610787E+03 0.75239E-02 -0.28987E-02 57536 0.530E-01 0.209E-01
DAV: 8 -0.906374618460E+03 -0.76733E-05 -0.44244E-03 56664 0.175E-01 0.139E-01
DAV: 9 -0.906374636860E+03 -0.18400E-04 -0.15852E-03 57160 0.134E-01 0.108E-01
DAV: 10 -0.906374638916E+03 -0.20556E-05 -0.10958E-03 58208 0.102E-01 0.784E-02
DAV: 11 -0.906374538235E+03 0.10068E-03 -0.63130E-04 57992 0.775E-02 0.397E-02
DAV: 12 -0.906374525841E+03 0.12393E-04 -0.15381E-04 55232 0.366E-02 0.186E-02
DAV: 13 -0.906374537130E+03 -0.11288E-04 -0.30442E-05 39248 0.167E-02 0.130E-02
DAV: 14 -0.906374556279E+03 -0.19149E-04 -0.75588E-06 29744 0.816E-03 0.751E-03
DAV: 15 -0.906374576386E+03 -0.20107E-04 -0.43265E-06 31976 0.571E-03 0.424E-03
DAV: 16 -0.906374587501E+03 -0.11115E-04 -0.23546E-06 26552 0.513E-03 0.316E-03
DAV: 17 -0.906374597833E+03 -0.10332E-04 -0.16237E-06 28928 0.320E-03 0.197E-03
DAV: 18 -0.906374608413E+03 -0.10580E-04 -0.11137E-06 27256 0.206E-03 0.114E-03
DAV: 19 -0.906374619526E+03 -0.11113E-04 -0.14810E-06 31312 0.148E-03 0.104E-03
DAV: 20 -0.906374629433E+03 -0.99066E-05 -0.12050E-06 29512 0.128E-03
17 F= -.90637463E+03 E0= -.90639145E+03 d E =-.111043E+00
curvature: -2.86 expect dE=-0.446E+00 dE for cont linesearch -0.196E-02
trial: gam= 0.72270 g(F)= 0.156E+00 g(S)= 0.000E+00 ort = 0.231E-01 (trialstep = 0.499E+00)
search vector abs. value= 0.597E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906079948346E+03 0.29467E+00 -0.20142E+01 46772 0.135E+01 0.134E+00
DAV: 2 -0.906623887751E+03 -0.54394E+00 -0.43636E+00 48944 0.361E+00 0.235E+00
DAV: 3 -0.906489787247E+03 0.13410E+00 -0.89577E-01 59016 0.274E+00 0.123E+00
DAV: 4 -0.906453811822E+03 0.35975E-01 -0.13465E-01 58780 0.116E+00 0.647E-01
DAV: 5 -0.906444753120E+03 0.90587E-02 -0.40821E-02 58352 0.727E-01 0.394E-01
DAV: 6 -0.906444616349E+03 0.13677E-03 -0.23172E-02 55920 0.456E-01 0.323E-01
DAV: 7 -0.906442616366E+03 0.20000E-02 -0.71540E-03 55368 0.294E-01 0.130E-01
DAV: 8 -0.906442672993E+03 -0.56627E-04 -0.13435E-03 57840 0.102E-01 0.921E-02
DAV: 9 -0.906442688207E+03 -0.15214E-04 -0.79483E-04 58080 0.945E-02 0.643E-02
DAV: 10 -0.906442649578E+03 0.38629E-04 -0.44536E-04 56544 0.658E-02 0.413E-02
DAV: 11 -0.906442622256E+03 0.27323E-04 -0.16962E-04 53040 0.411E-02 0.236E-02
DAV: 12 -0.906442619532E+03 0.27238E-05 -0.47065E-05 43608 0.210E-02
18 F= -.90644262E+03 E0= -.90646122E+03 d E =-.679901E-01
trial-energy change: -0.067990 1 .order -0.066946 -0.086286 -0.047605
step: 0.9673(harm= 1.1141) dis= 0.06816 next Energy= -906.465776 (dE=-0.911E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906146253657E+03 0.29637E+00 -0.17649E+01 46740 0.128E+01 0.125E+00
DAV: 2 -0.906559002724E+03 -0.41275E+00 -0.37108E+00 47888 0.320E+00 0.172E+00
DAV: 3 -0.906525741700E+03 0.33261E-01 -0.58104E-01 60216 0.240E+00 0.130E+00
DAV: 4 -0.906472786677E+03 0.52955E-01 -0.14598E-01 58748 0.117E+00 0.555E-01
DAV: 5 -0.906468868466E+03 0.39182E-02 -0.32004E-02 57744 0.644E-01 0.381E-01
DAV: 6 -0.906467619508E+03 0.12490E-02 -0.20297E-02 56432 0.453E-01 0.279E-01
DAV: 7 -0.906466132452E+03 0.14871E-02 -0.58026E-03 55752 0.263E-01 0.111E-01
DAV: 8 -0.906466208037E+03 -0.75585E-04 -0.11686E-03 57784 0.972E-02 0.790E-02
DAV: 9 -0.906466223861E+03 -0.15823E-04 -0.79471E-04 58336 0.942E-02 0.600E-02
DAV: 10 -0.906466179069E+03 0.44791E-04 -0.36126E-04 56536 0.574E-02 0.332E-02
DAV: 11 -0.906466165010E+03 0.14060E-04 -0.94285E-05 48024 0.310E-02 0.184E-02
DAV: 12 -0.906466172800E+03 -0.77902E-05 -0.27395E-05 37184 0.154E-02
19 F= -.90646617E+03 E0= -.90648572E+03 d E =-.915434E-01
curvature: -1.81 expect dE=-0.309E+00 dE for cont linesearch -0.673E-05
trial: gam= 0.79048 g(F)= 0.170E+00 g(S)= 0.000E+00 ort = 0.149E-02 (trialstep = 0.593E+00)
search vector abs. value= 0.545E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906056288912E+03 0.40988E+00 -0.27223E+01 46716 0.154E+01 0.164E+00
DAV: 2 -0.906558242585E+03 -0.50195E+00 -0.51839E+00 46804 0.359E+00 0.143E+00
DAV: 3 -0.906713302908E+03 -0.15506E+00 -0.73751E-01 63552 0.283E+00 0.222E+00
DAV: 4 -0.906514962414E+03 0.19834E+00 -0.52315E-01 61944 0.193E+00 0.631E-01
DAV: 5 -0.906521646392E+03 -0.66840E-02 -0.67295E-02 58072 0.785E-01 0.592E-01
DAV: 6 -0.906515739953E+03 0.59064E-02 -0.47991E-02 59560 0.777E-01 0.380E-01
DAV: 7 -0.906511803539E+03 0.39364E-02 -0.13663E-02 58488 0.398E-01 0.150E-01
DAV: 8 -0.906511795999E+03 0.75399E-05 -0.24332E-03 57688 0.138E-01 0.115E-01
DAV: 9 -0.906511762816E+03 0.33183E-04 -0.16386E-03 56984 0.125E-01 0.808E-02
DAV: 10 -0.906511694215E+03 0.68602E-04 -0.62099E-04 56816 0.743E-02 0.459E-02
DAV: 11 -0.906511684738E+03 0.94767E-05 -0.23029E-04 56256 0.439E-02 0.292E-02
DAV: 12 -0.906511687897E+03 -0.31592E-05 -0.75109E-05 46496 0.258E-02
20 F= -.90651169E+03 E0= -.90653104E+03 d E =-.455151E-01
trial-energy change: -0.045515 1 .order -0.043666 -0.101638 0.014306
step: 0.5255(harm= 0.5198) dis= 0.02908 next Energy= -906.512499 (dE=-0.463E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906506676126E+03 0.50086E-02 -0.35229E-01 46760 0.177E+00 0.186E-01
DAV: 2 -0.906512603170E+03 -0.59270E-02 -0.65504E-02 49584 0.393E-01 0.114E-01
DAV: 3 -0.906513166814E+03 -0.56364E-03 -0.29360E-03 58732 0.149E-01 0.142E-01
DAV: 4 -0.906512703537E+03 0.46328E-03 -0.21442E-03 60248 0.148E-01 0.817E-02
DAV: 5 -0.906512651595E+03 0.51943E-04 -0.81950E-04 57792 0.962E-02 0.625E-02
DAV: 6 -0.906512613262E+03 0.38332E-04 -0.47210E-04 56256 0.775E-02 0.382E-02
DAV: 7 -0.906512570359E+03 0.42903E-04 -0.19859E-04 55408 0.471E-02 0.162E-02
DAV: 8 -0.906512571874E+03 -0.15150E-05 -0.34561E-05 41416 0.165E-02
21 F= -.90651257E+03 E0= -.90653200E+03 d E =-.463991E-01
curvature: -0.82 expect dE=-0.727E-01 dE for cont linesearch -0.487E-10
trial: gam= 0.35082 g(F)= 0.884E-01 g(S)= 0.000E+00 ort =-0.568E-05 (trialstep = 0.579E+00)
search vector abs. value= 0.156E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906443000512E+03 0.69570E-01 -0.71578E+00 46716 0.799E+00 0.773E-01
DAV: 2 -0.906554462448E+03 -0.11146E+00 -0.12292E+00 49264 0.173E+00 0.468E-01
DAV: 3 -0.906570484855E+03 -0.16022E-01 -0.61901E-02 58384 0.708E-01 0.700E-01
DAV: 4 -0.906554615401E+03 0.15869E-01 -0.46532E-02 60120 0.676E-01 0.297E-01
DAV: 5 -0.906556481652E+03 -0.18663E-02 -0.15509E-02 59376 0.406E-01 0.290E-01
DAV: 6 -0.906553611453E+03 0.28702E-02 -0.10550E-02 59056 0.370E-01 0.136E-01
DAV: 7 -0.906553285305E+03 0.32615E-03 -0.29276E-03 58224 0.159E-01 0.639E-02
DAV: 8 -0.906553235934E+03 0.49371E-04 -0.47963E-04 56752 0.613E-02 0.434E-02
DAV: 9 -0.906553219489E+03 0.16445E-04 -0.22252E-04 56072 0.470E-02 0.291E-02
DAV: 10 -0.906553214156E+03 0.53328E-05 -0.10193E-04 50312 0.292E-02 0.193E-02
DAV: 11 -0.906553212026E+03 0.21305E-05 -0.39800E-05 40808 0.202E-02
22 F= -.90655321E+03 E0= -.90657221E+03 d E =-.406402E-01
trial-energy change: -0.040640 1 .order -0.040379 -0.051233 -0.029525
step: 1.2607(harm= 1.3677) dis= 0.03238 next Energy= -906.570990 (dE=-0.584E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906420397601E+03 0.13282E+00 -0.98853E+00 46784 0.940E+00 0.907E-01
DAV: 2 -0.906574548868E+03 -0.15415E+00 -0.17048E+00 48532 0.204E+00 0.543E-01
DAV: 3 -0.906582996619E+03 -0.84478E-02 -0.59521E-02 57808 0.630E-01 0.581E-01
DAV: 4 -0.906577207705E+03 0.57889E-02 -0.41293E-02 60760 0.640E-01 0.401E-01
DAV: 5 -0.906577739500E+03 -0.53179E-03 -0.24349E-02 61568 0.519E-01 0.339E-01
DAV: 6 -0.906573752291E+03 0.39872E-02 -0.13841E-02 59336 0.425E-01 0.160E-01
DAV: 7 -0.906573319785E+03 0.43251E-03 -0.43033E-03 58344 0.191E-01 0.756E-02
DAV: 8 -0.906573245315E+03 0.74470E-04 -0.66763E-04 56520 0.724E-02 0.506E-02
DAV: 9 -0.906573221785E+03 0.23529E-04 -0.21722E-04 56280 0.473E-02 0.337E-02
DAV: 10 -0.906573220991E+03 0.79459E-06 -0.12787E-04 52120 0.322E-02 0.244E-02
DAV: 11 -0.906573219383E+03 0.16075E-05 -0.67627E-05 44656 0.261E-02
23 F= -.90657322E+03 E0= -.90659160E+03 d E =-.606475E-01
curvature: -1.18 expect dE=-0.126E+00 dE for cont linesearch -0.304E-03
trial: gam= 1.06897 g(F)= 0.107E+00 g(S)= 0.000E+00 ort = 0.633E-02 (trialstep = 0.374E+00)
search vector abs. value= 0.298E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906527990825E+03 0.45230E-01 -0.56294E+00 46976 0.677E+00 0.635E-01
DAV: 2 -0.906608074872E+03 -0.80084E-01 -0.86744E-01 49280 0.148E+00 0.462E-01
DAV: 3 -0.906642296652E+03 -0.34222E-01 -0.12859E-01 63960 0.106E+00 0.944E-01
DAV: 4 -0.906606257109E+03 0.36040E-01 -0.74551E-02 63528 0.847E-01 0.272E-01
DAV: 5 -0.906605974067E+03 0.28304E-03 -0.90260E-03 59512 0.312E-01 0.209E-01
DAV: 6 -0.906605136679E+03 0.83739E-03 -0.56383E-03 56808 0.242E-01 0.104E-01
DAV: 7 -0.906605034741E+03 0.10194E-03 -0.14420E-03 56984 0.116E-01 0.502E-02
DAV: 8 -0.906605024431E+03 0.10310E-04 -0.31496E-04 57624 0.530E-02 0.349E-02
DAV: 9 -0.906605025534E+03 -0.11033E-05 -0.17383E-04 53912 0.426E-02 0.290E-02
DAV: 10 -0.906605014586E+03 0.10948E-04 -0.80278E-05 46944 0.261E-02 0.141E-02
DAV: 11 -0.906605015132E+03 -0.54625E-06 -0.19256E-05 34776 0.149E-02
24 F= -.90660502E+03 E0= -.90662310E+03 d E =-.317957E-01
trial-energy change: -0.031796 1 .order -0.031435 -0.042357 -0.020513
step: 0.6718(harm= 0.7248) dis= 0.03321 next Energy= -906.613374 (dE=-0.402E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906565319705E+03 0.39695E-01 -0.35804E+00 46940 0.539E+00 0.506E-01
DAV: 2 -0.906616676695E+03 -0.51357E-01 -0.55198E-01 49276 0.118E+00 0.388E-01
DAV: 3 -0.906637738851E+03 -0.21062E-01 -0.85700E-02 63792 0.876E-01 0.751E-01
DAV: 4 -0.906615062561E+03 0.22676E-01 -0.49008E-02 63432 0.672E-01 0.221E-01
DAV: 5 -0.906614713600E+03 0.34896E-03 -0.56347E-03 59072 0.250E-01 0.164E-01
DAV: 6 -0.906614266121E+03 0.44748E-03 -0.34990E-03 56816 0.189E-01 0.866E-02
DAV: 7 -0.906614186831E+03 0.79290E-04 -0.93813E-04 56584 0.956E-02 0.407E-02
DAV: 8 -0.906614181027E+03 0.58042E-05 -0.19751E-04 57144 0.418E-02 0.267E-02
DAV: 9 -0.906614184644E+03 -0.36164E-05 -0.10155E-04 47712 0.334E-02 0.220E-02
DAV: 10 -0.906614180470E+03 0.41734E-05 -0.49179E-05 42840 0.208E-02
25 F= -.90661418E+03 E0= -.90663203E+03 d E =-.409611E-01
curvature: -0.93 expect dE=-0.999E-01 dE for cont linesearch -0.784E-04
trial: gam= 1.03159 g(F)= 0.107E+00 g(S)= 0.000E+00 ort = 0.501E-02 (trialstep = 0.297E+00)
search vector abs. value= 0.435E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906567758972E+03 0.46426E-01 -0.51327E+00 47092 0.664E+00 0.613E-01
DAV: 2 -0.906646126834E+03 -0.78368E-01 -0.83515E-01 49260 0.147E+00 0.482E-01
DAV: 3 -0.906676741993E+03 -0.30615E-01 -0.12973E-01 64496 0.107E+00 0.909E-01
DAV: 4 -0.906643455602E+03 0.33286E-01 -0.70477E-02 64088 0.814E-01 0.262E-01
DAV: 5 -0.906643025925E+03 0.42968E-03 -0.83795E-03 59344 0.303E-01 0.198E-01
DAV: 6 -0.906642388601E+03 0.63732E-03 -0.52385E-03 56920 0.234E-01 0.107E-01
DAV: 7 -0.906642242515E+03 0.14609E-03 -0.13130E-03 57184 0.116E-01 0.473E-02
DAV: 8 -0.906642251602E+03 -0.90874E-05 -0.28256E-04 57544 0.502E-02 0.373E-02
DAV: 9 -0.906642245831E+03 0.57716E-05 -0.16755E-04 53864 0.425E-02 0.273E-02
DAV: 10 -0.906642239298E+03 0.65328E-05 -0.72216E-05 45616 0.252E-02
26 F= -.90664224E+03 E0= -.90665994E+03 d E =-.280588E-01
trial-energy change: -0.028059 1 .order -0.027837 -0.033421 -0.022254
step: 0.7517(harm= 0.8888) dis= 0.03384 next Energy= -906.660075 (dE=-0.459E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906488504586E+03 0.15374E+00 -0.12019E+01 47184 0.102E+01 0.940E-01
DAV: 2 -0.906671195584E+03 -0.18269E+00 -0.19655E+00 48944 0.225E+00 0.699E-01
DAV: 3 -0.906746626858E+03 -0.75431E-01 -0.30677E-01 64752 0.159E+00 0.141E+00
DAV: 4 -0.906666676729E+03 0.79950E-01 -0.17008E-01 64152 0.125E+00 0.395E-01
DAV: 5 -0.906666046329E+03 0.63040E-03 -0.20092E-02 59328 0.460E-01 0.307E-01
DAV: 6 -0.906664358763E+03 0.16876E-02 -0.12331E-02 56888 0.360E-01 0.161E-01
DAV: 7 -0.906664054164E+03 0.30460E-03 -0.30395E-03 57568 0.173E-01 0.713E-02
DAV: 8 -0.906664062185E+03 -0.80210E-05 -0.63243E-04 57600 0.752E-02 0.538E-02
DAV: 9 -0.906664051415E+03 0.10769E-04 -0.36188E-04 57312 0.630E-02 0.401E-02
DAV: 10 -0.906664035318E+03 0.16098E-04 -0.16650E-04 54000 0.377E-02 0.224E-02
DAV: 11 -0.906664030420E+03 0.48980E-05 -0.50143E-05 42720 0.238E-02
27 F= -.90666403E+03 E0= -.90668156E+03 d E =-.498499E-01
curvature: -1.62 expect dE=-0.545E-01 dE for cont linesearch -0.141E-02
ZBRENT: extrapolating
opt : 0.9108 next Energy= -906.665574 (dE=-0.514E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906644421099E+03 0.19614E-01 -0.14701E+00 47220 0.355E+00 0.327E-01
DAV: 2 -0.906667259373E+03 -0.22838E-01 -0.23988E-01 49312 0.795E-01 0.277E-01
DAV: 3 -0.906674994837E+03 -0.77355E-02 -0.36481E-02 64136 0.586E-01 0.470E-01
DAV: 4 -0.906666163152E+03 0.88317E-02 -0.19363E-02 63632 0.426E-01 0.144E-01
DAV: 5 -0.906665935413E+03 0.22774E-03 -0.22780E-03 58984 0.162E-01 0.103E-01
DAV: 6 -0.906665809987E+03 0.12543E-03 -0.14266E-03 56448 0.121E-01 0.600E-02
DAV: 7 -0.906665759477E+03 0.50510E-04 -0.38238E-04 56184 0.642E-02 0.254E-02
DAV: 8 -0.906665763244E+03 -0.37673E-05 -0.73103E-05 48392 0.256E-02
28 F= -.90666576E+03 E0= -.90668323E+03 d E =-.515828E-01
curvature: -1.78 expect dE=-0.820E-01 dE for cont linesearch -0.592E-05
trial: gam= 0.46435 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.120E-02 (trialstep = 0.420E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906630405919E+03 0.35354E-01 -0.32887E+00 47472 0.547E+00 0.539E-01
DAV: 2 -0.906682230221E+03 -0.51824E-01 -0.55219E-01 49260 0.122E+00 0.418E-01
DAV: 3 -0.906704937992E+03 -0.22708E-01 -0.95302E-02 64856 0.927E-01 0.787E-01
DAV: 4 -0.906680217729E+03 0.24720E-01 -0.53980E-02 64016 0.697E-01 0.228E-01
DAV: 5 -0.906680094952E+03 0.12278E-03 -0.67925E-03 59480 0.276E-01 0.180E-01
DAV: 6 -0.906679456220E+03 0.63873E-03 -0.42627E-03 56984 0.214E-01 0.924E-02
DAV: 7 -0.906679368594E+03 0.87627E-04 -0.10070E-03 57480 0.948E-02 0.452E-02
DAV: 8 -0.906679382447E+03 -0.13854E-04 -0.30201E-04 58000 0.518E-02 0.448E-02
DAV: 9 -0.906679348319E+03 0.34129E-04 -0.16650E-04 53312 0.405E-02 0.194E-02
DAV: 10 -0.906679347600E+03 0.71895E-06 -0.44602E-05 42416 0.205E-02
29 F= -.90667935E+03 E0= -.90669681E+03 d E =-.135844E-01
trial-energy change: -0.013584 1 .order -0.013463 -0.019571 -0.007355
step: 0.6511(harm= 0.6725) dis= 0.01601 next Energy= -906.681395 (dE=-0.156E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906666881279E+03 0.12467E-01 -0.10004E+00 47456 0.302E+00 0.297E-01
DAV: 2 -0.906682823493E+03 -0.15942E-01 -0.16780E-01 49340 0.674E-01 0.242E-01
DAV: 3 -0.906689216724E+03 -0.63932E-02 -0.27598E-02 64712 0.519E-01 0.425E-01
DAV: 4 -0.906681990251E+03 0.72265E-02 -0.15083E-02 63936 0.379E-01 0.123E-01
DAV: 5 -0.906681985923E+03 0.43289E-05 -0.20290E-03 59040 0.153E-01 0.990E-02
DAV: 6 -0.906681778256E+03 0.20767E-03 -0.13347E-03 57000 0.121E-01 0.502E-02
DAV: 7 -0.906681749701E+03 0.28554E-04 -0.30538E-04 57240 0.516E-02 0.223E-02
DAV: 8 -0.906681751144E+03 -0.14425E-05 -0.57442E-05 44840 0.226E-02
30 F= -.90668175E+03 E0= -.90669921E+03 d E =-.159879E-01
curvature: -1.01 expect dE=-0.405E-01 dE for cont linesearch -0.347E-04
trial: gam= 0.80354 g(F)= 0.402E-01 g(S)= 0.000E+00 ort = 0.220E-02 (trialstep = 0.466E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906634337882E+03 0.47412E-01 -0.37255E+00 47632 0.612E+00 0.575E-01
DAV: 2 -0.906699017163E+03 -0.64679E-01 -0.69054E-01 49256 0.136E+00 0.432E-01
DAV: 3 -0.906726699318E+03 -0.27682E-01 -0.11360E-01 64320 0.100E+00 0.860E-01
DAV: 4 -0.906697040663E+03 0.29659E-01 -0.63289E-02 63656 0.760E-01 0.244E-01
DAV: 5 -0.906696692463E+03 0.34820E-03 -0.73589E-03 59208 0.283E-01 0.180E-01
DAV: 6 -0.906696206285E+03 0.48618E-03 -0.44288E-03 56768 0.215E-01 0.101E-01
DAV: 7 -0.906696087388E+03 0.11890E-03 -0.12207E-03 57040 0.109E-01 0.512E-02
DAV: 8 -0.906696093656E+03 -0.62672E-05 -0.36673E-04 58200 0.572E-02 0.481E-02
DAV: 9 -0.906696055297E+03 0.38359E-04 -0.19265E-04 53856 0.436E-02 0.219E-02
DAV: 10 -0.906696052556E+03 0.27410E-05 -0.58403E-05 44576 0.232E-02
31 F= -.90669605E+03 E0= -.90671351E+03 d E =-.143014E-01
trial-energy change: -0.014301 1 .order -0.014113 -0.019556 -0.008670
step: 0.7820(harm= 0.8371) dis= 0.01477 next Energy= -906.699051 (dE=-0.173E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906671351151E+03 0.24704E-01 -0.17134E+00 47648 0.415E+00 0.390E-01
DAV: 2 -0.906701297777E+03 -0.29947E-01 -0.31722E-01 49288 0.927E-01 0.303E-01
DAV: 3 -0.906713404124E+03 -0.12106E-01 -0.50720E-02 64248 0.688E-01 0.575E-01
DAV: 4 -0.906700131045E+03 0.13273E-01 -0.28313E-02 63768 0.509E-01 0.163E-01
DAV: 5 -0.906699996892E+03 0.13415E-03 -0.33215E-03 58992 0.192E-01 0.122E-01
DAV: 6 -0.906699756309E+03 0.24058E-03 -0.20579E-03 56928 0.146E-01 0.661E-02
DAV: 7 -0.906699703748E+03 0.52562E-04 -0.53392E-04 57432 0.704E-02 0.305E-02
DAV: 8 -0.906699701601E+03 0.21462E-05 -0.10227E-04 51888 0.301E-02 0.218E-02
DAV: 9 -0.906699701686E+03 -0.84605E-07 -0.62734E-05 44632 0.262E-02
32 F= -.90669970E+03 E0= -.90671717E+03 d E =-.179505E-01
curvature: -1.31 expect dE=-0.265E-01 dE for cont linesearch -0.958E-04
trial: gam= 0.48299 g(F)= 0.201E-01 g(S)= 0.000E+00 ort = 0.313E-02 (trialstep = 0.529E+00)
search vector abs. value= 0.546E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906678830740E+03 0.20871E-01 -0.17751E+00 47668 0.423E+00 0.400E-01
DAV: 2 -0.906709576516E+03 -0.30746E-01 -0.33074E-01 49264 0.935E-01 0.282E-01
DAV: 3 -0.906723796728E+03 -0.14220E-01 -0.51725E-02 65056 0.691E-01 0.610E-01
DAV: 4 -0.906708837244E+03 0.14959E-01 -0.31071E-02 64064 0.538E-01 0.165E-01
DAV: 5 -0.906708683334E+03 0.15391E-03 -0.33770E-03 59360 0.188E-01 0.120E-01
DAV: 6 -0.906708610504E+03 0.72829E-04 -0.22359E-03 58040 0.159E-01 0.908E-02
DAV: 7 -0.906708420645E+03 0.18986E-03 -0.73222E-04 57040 0.927E-02 0.310E-02
DAV: 8 -0.906708427333E+03 -0.66878E-05 -0.13274E-04 55464 0.314E-02 0.268E-02
DAV: 9 -0.906708422793E+03 0.45396E-05 -0.80671E-05 46256 0.286E-02
33 F= -.90670842E+03 E0= -.90672587E+03 d E =-.872111E-02
trial-energy change: -0.008721 1 .order -0.008572 -0.011460 -0.005683
step: 0.9376(harm= 1.0499) dis= 0.01388 next Energy= -906.710685 (dE=-0.110E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906693557306E+03 0.14870E-01 -0.10585E+00 47768 0.326E+00 0.309E-01
DAV: 2 -0.906711987656E+03 -0.18430E-01 -0.19729E-01 49292 0.724E-01 0.223E-01
DAV: 3 -0.906720318194E+03 -0.83305E-02 -0.30309E-02 64888 0.541E-01 0.469E-01
DAV: 4 -0.906711488472E+03 0.88297E-02 -0.17776E-02 64056 0.415E-01 0.130E-01
DAV: 5 -0.906711341193E+03 0.14728E-03 -0.19866E-03 59256 0.147E-01 0.915E-02
DAV: 6 -0.906711313229E+03 0.27964E-04 -0.12844E-03 57232 0.119E-01 0.696E-02
DAV: 7 -0.906711206370E+03 0.10686E-03 -0.41616E-04 56144 0.702E-02 0.250E-02
DAV: 8 -0.906711212220E+03 -0.58505E-05 -0.83025E-05 47344 0.254E-02
34 F= -.90671121E+03 E0= -.90672863E+03 d E =-.115105E-01
curvature: -1.26 expect dE=-0.307E-01 dE for cont linesearch -0.160E-03
trial: gam= 1.18980 g(F)= 0.243E-01 g(S)= 0.000E+00 ort = 0.263E-02 (trialstep = 0.309E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906698650770E+03 0.12556E-01 -0.12394E+00 47236 0.336E+00 0.328E-01
DAV: 2 -0.906718000819E+03 -0.19350E-01 -0.21285E-01 49264 0.734E-01 0.201E-01
DAV: 3 -0.906725951127E+03 -0.79503E-02 -0.24199E-02 64416 0.478E-01 0.449E-01
DAV: 4 -0.906717895258E+03 0.80559E-02 -0.16874E-02 63368 0.407E-01 0.132E-01
DAV: 5 -0.906717937602E+03 -0.42345E-04 -0.23761E-03 59248 0.154E-01 0.108E-01
DAV: 6 -0.906717750614E+03 0.18699E-03 -0.14831E-03 57288 0.128E-01 0.644E-02
DAV: 7 -0.906717677534E+03 0.73080E-04 -0.41843E-04 56416 0.667E-02 0.278E-02
DAV: 8 -0.906717676635E+03 0.89983E-06 -0.11544E-04 50464 0.313E-02 0.257E-02
DAV: 9 -0.906717664352E+03 0.12283E-04 -0.53679E-05 44360 0.235E-02 0.110E-02
DAV: 10 -0.906717663921E+03 0.43045E-06 -0.15098E-05 31752 0.123E-02
35 F= -.90671766E+03 E0= -.90673505E+03 d E =-.645170E-02
trial-energy change: -0.006452 1 .order -0.006396 -0.008485 -0.004308
step: 0.5863(harm= 0.6281) dis= 0.01246 next Energy= -906.719634 (dE=-0.842E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906704679550E+03 0.12985E-01 -0.99516E-01 47292 0.301E+00 0.291E-01
DAV: 2 -0.906720243088E+03 -0.15564E-01 -0.17047E-01 49296 0.656E-01 0.181E-01
DAV: 3 -0.906727152746E+03 -0.69097E-02 -0.20893E-02 64864 0.444E-01 0.417E-01
DAV: 4 -0.906720078222E+03 0.70745E-02 -0.14160E-02 63544 0.373E-01 0.112E-01
DAV: 5 -0.906720182625E+03 -0.10440E-03 -0.19189E-03 59200 0.140E-01 0.952E-02
DAV: 6 -0.906719996450E+03 0.18617E-03 -0.12869E-03 57392 0.121E-01 0.572E-02
DAV: 7 -0.906719937389E+03 0.59061E-04 -0.31627E-04 56424 0.562E-02 0.219E-02
DAV: 8 -0.906719934658E+03 0.27306E-05 -0.55418E-05 44736 0.201E-02
36 F= -.90671993E+03 E0= -.90673730E+03 d E =-.872244E-02
curvature: -1.21 expect dE=-0.161E-01 dE for cont linesearch -0.449E-04
trial: gam= 0.61327 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.200E-02 (trialstep = 0.365E+00)
search vector abs. value= 0.563E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906711325814E+03 0.86116E-02 -0.78681E-01 47056 0.272E+00 0.257E-01
DAV: 2 -0.906724652843E+03 -0.13327E-01 -0.14688E-01 49316 0.594E-01 0.151E-01
DAV: 3 -0.906727070777E+03 -0.24179E-02 -0.84906E-03 58456 0.273E-01 0.256E-01
DAV: 4 -0.906724703005E+03 0.23678E-02 -0.60272E-03 60016 0.249E-01 0.104E-01
DAV: 5 -0.906724817048E+03 -0.11404E-03 -0.15242E-03 57912 0.118E-01 0.103E-01
DAV: 6 -0.906724575338E+03 0.24171E-03 -0.90949E-04 57456 0.999E-02 0.384E-02
DAV: 7 -0.906724562251E+03 0.13087E-04 -0.23105E-04 55712 0.469E-02 0.226E-02
DAV: 8 -0.906724554813E+03 0.74380E-05 -0.66902E-05 44552 0.272E-02
37 F= -.90672455E+03 E0= -.90674190E+03 d E =-.462015E-02
trial-energy change: -0.004620 1 .order -0.004601 -0.005278 -0.003924
step: 1.4215(harm= 1.4215) dis= 0.02482 next Energy= -906.730223 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906618509704E+03 0.10605E+00 -0.65907E+00 47108 0.788E+00 0.742E-01
DAV: 2 -0.906730288835E+03 -0.11178E+00 -0.12377E+00 49248 0.171E+00 0.417E-01
DAV: 3 -0.906730714155E+03 -0.42532E-03 -0.31027E-02 57328 0.318E-01 0.264E-01
DAV: 4 -0.906736565198E+03 -0.58510E-02 -0.18942E-02 64064 0.469E-01 0.401E-01
DAV: 5 -0.906734628519E+03 0.19367E-02 -0.27254E-02 64472 0.524E-01 0.352E-01
DAV: 6 -0.906730259948E+03 0.43686E-02 -0.10318E-02 62904 0.328E-01 0.115E-01
DAV: 7 -0.906730034479E+03 0.22547E-03 -0.22110E-03 58944 0.139E-01 0.690E-02
DAV: 8 -0.906729975114E+03 0.59366E-04 -0.47441E-04 56496 0.625E-02 0.371E-02
DAV: 9 -0.906729977623E+03 -0.25090E-05 -0.14280E-04 54192 0.384E-02 0.325E-02
DAV: 10 -0.906729967340E+03 0.10283E-04 -0.92968E-05 47752 0.288E-02 0.199E-02
DAV: 11 -0.906729965119E+03 0.22218E-05 -0.44448E-05 42592 0.212E-02
38 F= -.90672997E+03 E0= -.90674724E+03 d E =-.100305E-01
curvature: -2.76 expect dE=-0.563E-01 dE for cont linesearch -0.284E-04
trial: gam= 1.59832 g(F)= 0.204E-01 g(S)= 0.000E+00 ort =-0.761E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906722680687E+03 0.72867E-02 -0.68306E-01 47032 0.241E+00 0.238E-01
DAV: 2 -0.906733472250E+03 -0.10792E-01 -0.11880E-01 49332 0.523E-01 0.137E-01
DAV: 3 -0.906735588389E+03 -0.21161E-02 -0.68619E-03 58808 0.240E-01 0.240E-01
DAV: 4 -0.906733419346E+03 0.21690E-02 -0.51182E-03 59976 0.228E-01 0.826E-02
DAV: 5 -0.906733478818E+03 -0.59472E-04 -0.11600E-03 55336 0.850E-02 0.727E-02
DAV: 6 -0.906733369439E+03 0.10938E-03 -0.49531E-04 57120 0.724E-02 0.279E-02
DAV: 7 -0.906733366855E+03 0.25842E-05 -0.91941E-05 48424 0.266E-02
39 F= -.90673337E+03 E0= -.90675064E+03 d E =-.340174E-02
trial-energy change: -0.003402 1 .order -0.003340 -0.003842 -0.002837
step: 0.4957(harm= 0.7669) dis= 0.01596 next Energy= -906.735655 (dE=-0.569E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906712993019E+03 0.20376E-01 -0.14818E+00 47016 0.355E+00 0.355E-01
DAV: 2 -0.906736546968E+03 -0.23554E-01 -0.25909E-01 49264 0.775E-01 0.210E-01
DAV: 3 -0.906743791402E+03 -0.72444E-02 -0.20984E-02 60984 0.435E-01 0.433E-01
DAV: 4 -0.906736300336E+03 0.74911E-02 -0.15581E-02 61408 0.398E-01 0.124E-01
DAV: 5 -0.906736771181E+03 -0.47085E-03 -0.33895E-03 57344 0.150E-01 0.152E-01
DAV: 6 -0.906736253601E+03 0.51758E-03 -0.18125E-03 57768 0.133E-01 0.495E-02
DAV: 7 -0.906736229582E+03 0.24019E-04 -0.29322E-04 57184 0.510E-02 0.318E-02
DAV: 8 -0.906736221741E+03 0.78408E-05 -0.90287E-05 47128 0.316E-02
40 F= -.90673622E+03 E0= -.90675347E+03 d E =-.625662E-02
curvature: -2.49 expect dE=-0.337E-01 dE for cont linesearch -0.328E-03
ZBRENT: extrapolating
opt : 0.6385 next Energy= -906.736551 (dE=-0.659E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906731191231E+03 0.50384E-02 -0.34847E-01 46752 0.172E+00 0.173E-01
DAV: 2 -0.906736790856E+03 -0.55996E-02 -0.60968E-02 49432 0.380E-01 0.109E-01
DAV: 3 -0.906738751692E+03 -0.19608E-02 -0.60578E-03 62704 0.252E-01 0.223E-01
DAV: 4 -0.906736768331E+03 0.19834E-02 -0.44120E-03 61200 0.213E-01 0.782E-02
DAV: 5 -0.906736724127E+03 0.44204E-04 -0.73283E-04 57224 0.893E-02 0.588E-02
DAV: 6 -0.906736661913E+03 0.62214E-04 -0.40478E-04 52624 0.570E-02 0.295E-02
DAV: 7 -0.906736659702E+03 0.22111E-05 -0.97919E-05 51344 0.275E-02
41 F= -.90673666E+03 E0= -.90675389E+03 d E =-.669458E-02
curvature: -2.50 expect dE=-0.456E-01 dE for cont linesearch -0.235E-04
trial: gam= 0.68178 g(F)= 0.182E-01 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.951E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.906728753791E+03 0.79081E-02 -0.76094E-01 46916 0.264E+00 0.250E-01
DAV: 2 -0.906742055240E+03 -0.13301E-01 -0.14370E-01 49348 0.582E-01 0.163E-01
DAV: 3 -0.906747504443E+03 -0.54492E-02 -0.16421E-02 63928 0.406E-01 0.372E-01
DAV: 4 -0.906741735868E+03 0.57686E-02 -0.10690E-02 62272 0.330E-01 0.931E-02