Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, 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 SiO N C B H
POSCAR found : 6 types and 94 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 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.197202295693E+04 0.19720E+04 -0.16352E+05 3840 0.117E+03
DAV: 2 -0.502024358719E+03 -0.24740E+04 -0.23961E+04 4688 0.293E+02
DAV: 3 -0.702356793969E+03 -0.20033E+03 -0.19892E+03 4512 0.894E+01
DAV: 4 -0.706525284843E+03 -0.41685E+01 -0.41514E+01 4616 0.135E+01
DAV: 5 -0.706638352363E+03 -0.11307E+00 -0.11291E+00 4568 0.207E+00 0.645E+01
DAV: 6 -0.626500290757E+03 0.80138E+02 -0.32288E+02 4352 0.327E+01 0.308E+01
DAV: 7 -0.624778049630E+03 0.17222E+01 -0.14354E+01 4808 0.763E+00 0.135E+01
DAV: 8 -0.624284423772E+03 0.49363E+00 -0.20845E+00 4512 0.361E+00 0.545E+00
DAV: 9 -0.624247755568E+03 0.36668E-01 -0.42220E-01 4616 0.167E+00 0.104E+00
DAV: 10 -0.624262634930E+03 -0.14879E-01 -0.59488E-02 4456 0.632E-01 0.641E-01
DAV: 11 -0.624269635667E+03 -0.70007E-02 -0.18727E-02 4480 0.378E-01 0.301E-01
DAV: 12 -0.624272184959E+03 -0.25493E-02 -0.38362E-03 4448 0.182E-01 0.132E-01
DAV: 13 -0.624273006865E+03 -0.82191E-03 -0.18612E-03 4656 0.128E-01 0.448E-02
DAV: 14 -0.624273099317E+03 -0.92452E-04 -0.32992E-04 4600 0.477E-02 0.302E-02
DAV: 15 -0.624273124234E+03 -0.24917E-04 -0.79374E-05 4200 0.220E-02 0.135E-02
DAV: 16 -0.624273130097E+03 -0.58626E-05 -0.16904E-05 2984 0.139E-02
1 F= -.62427313E+03 E0= -.62425461E+03 d E =-.624273E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.258E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.258E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.607497094020E+03 0.16776E+02 -0.21156E+03 4040 0.896E+01 0.221E+01
DAV: 2 -0.623228802357E+03 -0.15732E+02 -0.17555E+02 4504 0.209E+01 0.119E+01
DAV: 3 -0.620798135697E+03 0.24307E+01 -0.85203E+00 4744 0.813E+00 0.732E+00
DAV: 4 -0.620310222191E+03 0.48791E+00 -0.71627E+00 4432 0.660E+00 0.383E+00
DAV: 5 -0.620246345995E+03 0.63876E-01 -0.11366E+00 4680 0.242E+00 0.244E+00
DAV: 6 -0.620171953367E+03 0.74393E-01 -0.26458E-01 4488 0.162E+00 0.933E-01
DAV: 7 -0.620167481426E+03 0.44719E-02 -0.15862E-01 4528 0.907E-01 0.515E-01
DAV: 8 -0.620166884176E+03 0.59725E-03 -0.28575E-02 4480 0.376E-01 0.237E-01
DAV: 9 -0.620165720718E+03 0.11635E-02 -0.51219E-03 4616 0.233E-01 0.103E-01
DAV: 10 -0.620165619733E+03 0.10099E-03 -0.20315E-03 4648 0.146E-01 0.539E-02
DAV: 11 -0.620165680608E+03 -0.60876E-04 -0.93795E-04 4480 0.726E-02 0.500E-02
DAV: 12 -0.620165673929E+03 0.66796E-05 -0.52445E-05 4336 0.173E-02
2 F= -.62016567E+03 E0= -.62014718E+03 d E =0.410746E+01
trial-energy change: 4.107456 1 .order -6.584732 -25.813463 12.643999
step: 0.6712(harm= 0.6712) dis= 0.51706 next Energy= -632.936402 (dE=-0.866E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623034407586E+03 -0.28687E+01 -0.30222E+02 3840 0.300E+01 0.577E+00
DAV: 2 -0.624126348214E+03 -0.10919E+01 -0.15551E+01 4512 0.583E+00 0.398E+00
DAV: 3 -0.623959819791E+03 0.16653E+00 -0.57745E-01 4512 0.168E+00 0.264E+00
DAV: 4 -0.623902424962E+03 0.57395E-01 -0.39010E-01 4288 0.120E+00 0.113E+00
DAV: 5 -0.623891771732E+03 0.10653E-01 -0.41938E-02 5048 0.730E-01 0.524E-01
DAV: 6 -0.623891169612E+03 0.60212E-03 -0.18935E-02 4432 0.339E-01 0.229E-01
DAV: 7 -0.623890838822E+03 0.33079E-03 -0.30851E-03 4496 0.147E-01 0.123E-01
DAV: 8 -0.623890767416E+03 0.71405E-04 -0.89452E-04 4472 0.710E-02 0.528E-02
DAV: 9 -0.623890748555E+03 0.18861E-04 -0.12538E-04 5120 0.406E-02 0.373E-02
DAV: 10 -0.623890735476E+03 0.13079E-04 -0.12557E-04 4792 0.343E-02 0.154E-02
DAV: 11 -0.623890734578E+03 0.89802E-06 -0.27133E-05 3576 0.144E-02
3 F= -.62389073E+03 E0= -.62387217E+03 d E =0.382396E+00
curvature: -0.34 expect dE=-0.410E+01 dE for cont linesearch -0.125E+01
ZBRENT: interpolating
opt : 0.4863 next Energy= -624.797831 (dE=-0.525E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625332822166E+03 -0.14421E+01 -0.10047E+02 3840 0.191E+01 0.352E+00
DAV: 2 -0.625545574412E+03 -0.21275E+00 -0.34833E+00 4480 0.336E+00 0.186E+00
DAV: 3 -0.625511149930E+03 0.34424E-01 -0.13074E-01 4488 0.865E-01 0.125E+00
DAV: 4 -0.625493060189E+03 0.18090E-01 -0.15102E-01 4400 0.898E-01 0.500E-01
DAV: 5 -0.625489233021E+03 0.38272E-02 -0.24019E-02 5168 0.456E-01 0.284E-01
DAV: 6 -0.625488951272E+03 0.28175E-03 -0.10114E-02 4376 0.259E-01 0.151E-01
DAV: 7 -0.625488829246E+03 0.12203E-03 -0.79123E-04 4664 0.958E-02 0.837E-02
DAV: 8 -0.625488764502E+03 0.64744E-04 -0.48744E-04 4760 0.703E-02 0.402E-02
DAV: 9 -0.625488745699E+03 0.18804E-04 -0.11497E-04 4736 0.340E-02 0.237E-02
DAV: 10 -0.625488741180E+03 0.45183E-05 -0.53570E-05 4408 0.190E-02
4 F= -.62548874E+03 E0= -.62547017E+03 d E =-.121561E+01
curvature: -0.24 expect dE=-0.164E+01 dE for cont linesearch -0.501E+00
ZBRENT: bisectioning
opt : 0.2432 next Energy= -626.859286 (dE=-0.259E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626171422615E+03 -0.68268E+00 -0.18038E+02 3840 0.273E+01 0.588E+00
DAV: 2 -0.626690762917E+03 -0.51934E+00 -0.72777E+00 4496 0.515E+00 0.266E+00
DAV: 3 -0.626621986486E+03 0.68776E-01 -0.24059E-01 4584 0.119E+00 0.186E+00
DAV: 4 -0.626581074340E+03 0.40912E-01 -0.23097E-01 4408 0.115E+00 0.721E-01
DAV: 5 -0.626573364650E+03 0.77097E-02 -0.29556E-02 5208 0.598E-01 0.388E-01
DAV: 6 -0.626572296886E+03 0.10678E-02 -0.23258E-02 5136 0.440E-01 0.171E-01
DAV: 7 -0.626572230533E+03 0.66353E-04 -0.44501E-03 4704 0.174E-01 0.136E-01
DAV: 8 -0.626572038140E+03 0.19239E-03 -0.11880E-03 4520 0.920E-02 0.575E-02
DAV: 9 -0.626571990992E+03 0.47149E-04 -0.15748E-04 4656 0.495E-02 0.274E-02
DAV: 10 -0.626571987783E+03 0.32085E-05 -0.12368E-04 5064 0.333E-02 0.135E-02
DAV: 11 -0.626571987328E+03 0.45526E-06 -0.18959E-05 2920 0.135E-02
5 F= -.62657199E+03 E0= -.62655342E+03 d E =-.229886E+01
curvature: -0.67 expect dE=-0.187E+01 dE for cont linesearch -0.621E-02
trial: gam= 0.12795 g(F)= 0.281E+01 g(S)= 0.000E+00 ort =-0.491E+00 (trialstep = 0.849E+00)
search vector abs. value= 0.311E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626120606387E+03 0.45138E+00 -0.29577E+02 3840 0.389E+01 0.583E+00
DAV: 2 -0.626855478095E+03 -0.73487E+00 -0.10210E+01 4528 0.624E+00 0.316E+00
DAV: 3 -0.626690594358E+03 0.16488E+00 -0.37345E-01 4512 0.182E+00 0.186E+00
DAV: 4 -0.626648137640E+03 0.42457E-01 -0.34487E-01 4424 0.158E+00 0.693E-01
DAV: 5 -0.626645491225E+03 0.26464E-02 -0.64582E-02 5000 0.717E-01 0.512E-01
DAV: 6 -0.626645586788E+03 -0.95563E-04 -0.18481E-02 4416 0.330E-01 0.257E-01
DAV: 7 -0.626645120175E+03 0.46661E-03 -0.17447E-03 4688 0.131E-01 0.177E-01
DAV: 8 -0.626645041854E+03 0.78322E-04 -0.17806E-03 4496 0.116E-01 0.909E-02
DAV: 9 -0.626644949036E+03 0.92818E-04 -0.32003E-04 5592 0.591E-02 0.426E-02
DAV: 10 -0.626644939092E+03 0.99434E-05 -0.19967E-04 4592 0.362E-02 0.149E-02
DAV: 11 -0.626644939416E+03 -0.32378E-06 -0.19879E-05 3504 0.149E-02
6 F= -.62664494E+03 E0= -.62662644E+03 d E =-.729521E-01
trial-energy change: -0.072952 1 .order -0.171087 -2.333111 1.990936
step: 0.4290(harm= 0.4579) dis= 0.06015 next Energy= -627.149035 (dE=-0.577E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627036955627E+03 -0.39202E+00 -0.72221E+01 3840 0.190E+01 0.297E+00
DAV: 2 -0.627187379838E+03 -0.15042E+00 -0.22832E+00 4528 0.307E+00 0.148E+00
DAV: 3 -0.627150610483E+03 0.36769E-01 -0.92008E-02 4512 0.889E-01 0.889E-01
DAV: 4 -0.627140965445E+03 0.96450E-02 -0.77332E-02 4424 0.709E-01 0.367E-01
DAV: 5 -0.627140004396E+03 0.96105E-03 -0.12223E-02 5112 0.335E-01 0.244E-01
DAV: 6 -0.627140150125E+03 -0.14573E-03 -0.50680E-03 4448 0.186E-01 0.123E-01
DAV: 7 -0.627140005905E+03 0.14422E-03 -0.69436E-04 4760 0.787E-02 0.834E-02
DAV: 8 -0.627139982304E+03 0.23602E-04 -0.51528E-04 4504 0.568E-02 0.383E-02
DAV: 9 -0.627139965806E+03 0.16497E-04 -0.54822E-05 4632 0.272E-02 0.179E-02
DAV: 10 -0.627139964249E+03 0.15572E-05 -0.42880E-05 4192 0.176E-02
7 F= -.62713996E+03 E0= -.62712142E+03 d E =-.567977E+00
curvature: -0.26 expect dE=-0.263E+00 dE for cont linesearch -0.143E-06
trial: gam= 0.27922 g(F)= 0.102E+01 g(S)= 0.000E+00 ort = 0.131E-02 (trialstep = 0.765E+00)
search vector abs. value= 0.127E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627297212086E+03 -0.15725E+00 -0.12198E+02 3840 0.252E+01 0.349E+00
DAV: 2 -0.627571468235E+03 -0.27426E+00 -0.32530E+00 4496 0.362E+00 0.143E+00
DAV: 3 -0.627536686821E+03 0.34781E-01 -0.72273E-02 4608 0.781E-01 0.820E-01
DAV: 4 -0.627526167145E+03 0.10520E-01 -0.59817E-02 4448 0.632E-01 0.247E-01
DAV: 5 -0.627526299845E+03 -0.13270E-03 -0.11772E-02 4632 0.307E-01 0.182E-01
DAV: 6 -0.627526477609E+03 -0.17776E-03 -0.26762E-03 4456 0.125E-01 0.982E-02
DAV: 7 -0.627526407360E+03 0.70249E-04 -0.27920E-04 4480 0.500E-02 0.721E-02
DAV: 8 -0.627526402536E+03 0.48240E-05 -0.24570E-04 4600 0.400E-02 0.343E-02
DAV: 9 -0.627526387166E+03 0.15370E-04 -0.55511E-05 4648 0.274E-02 0.139E-02
DAV: 10 -0.627526387857E+03 -0.69099E-06 -0.37823E-05 3576 0.153E-02
8 F= -.62752639E+03 E0= -.62750782E+03 d E =-.386424E+00
trial-energy change: -0.386424 1 .order -0.378558 -0.782612 0.025497
step: 0.7419(harm= 0.7406) dis= 0.04782 next Energy= -627.526768 (dE=-0.387E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627526573746E+03 -0.18658E-03 -0.10916E-01 3968 0.758E-01 0.106E-01
DAV: 2 -0.627526807822E+03 -0.23408E-03 -0.28376E-03 4496 0.107E-01 0.423E-02
DAV: 3 -0.627526778016E+03 0.29806E-04 -0.57977E-05 4544 0.218E-02 0.245E-02
DAV: 4 -0.627526769234E+03 0.87815E-05 -0.53897E-05 4336 0.194E-02
9 F= -.62752677E+03 E0= -.62750820E+03 d E =-.386805E+00
curvature: -0.46 expect dE=-0.337E+00 dE for cont linesearch -0.177E-05
trial: gam= 0.72934 g(F)= 0.738E+00 g(S)= 0.000E+00 ort = 0.221E-02 (trialstep = 0.680E+00)
search vector abs. value= 0.141E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627675413300E+03 -0.14864E+00 -0.91661E+01 3840 0.220E+01 0.247E+00
DAV: 2 -0.627861314842E+03 -0.18590E+00 -0.22034E+00 4456 0.299E+00 0.119E+00
DAV: 3 -0.627840875872E+03 0.20439E-01 -0.44078E-02 4608 0.626E-01 0.726E-01
DAV: 4 -0.627833513215E+03 0.73627E-02 -0.43048E-02 4464 0.600E-01 0.216E-01
DAV: 5 -0.627833748787E+03 -0.23557E-03 -0.96375E-03 4464 0.259E-01 0.173E-01
DAV: 6 -0.627833802291E+03 -0.53503E-04 -0.29759E-03 4456 0.134E-01 0.877E-02
DAV: 7 -0.627833750600E+03 0.51690E-04 -0.29119E-04 4512 0.540E-02 0.618E-02
DAV: 8 -0.627833746853E+03 0.37468E-05 -0.22545E-04 4560 0.419E-02 0.309E-02
DAV: 9 -0.627833734033E+03 0.12821E-04 -0.37742E-05 4168 0.220E-02 0.139E-02
DAV: 10 -0.627833733326E+03 0.70691E-06 -0.27543E-05 3064 0.131E-02
10 F= -.62783373E+03 E0= -.62781516E+03 d E =-.306964E+00
trial-energy change: -0.306964 1 .order -0.306708 -0.503081 -0.110335
step: 0.8716(harm= 0.8716) dis= 0.06227 next Energy= -627.848976 (dE=-0.322E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627836764374E+03 -0.30303E-02 -0.72492E+00 3840 0.619E+00 0.688E-01
DAV: 2 -0.627850973172E+03 -0.14209E-01 -0.17047E-01 4456 0.834E-01 0.328E-01
DAV: 3 -0.627849361647E+03 0.16115E-02 -0.33497E-03 4608 0.171E-01 0.197E-01
DAV: 4 -0.627848789591E+03 0.57206E-03 -0.33230E-03 4512 0.167E-01 0.573E-02
DAV: 5 -0.627848816276E+03 -0.26685E-04 -0.79084E-04 4432 0.718E-02 0.490E-02
DAV: 6 -0.627848817259E+03 -0.98265E-06 -0.21651E-04 4496 0.361E-02 0.247E-02
DAV: 7 -0.627848813119E+03 0.41393E-05 -0.16726E-05 2832 0.136E-02
11 F= -.62784881E+03 E0= -.62783024E+03 d E =-.322044E+00
curvature: -0.83 expect dE=-0.712E+00 dE for cont linesearch -0.169E-04
trial: gam= 1.16942 g(F)= 0.854E+00 g(S)= 0.000E+00 ort =-0.535E-02 (trialstep = 0.366E+00)
search vector abs. value= 0.278E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628018724647E+03 -0.16991E+00 -0.42554E+01 3840 0.150E+01 0.165E+00
DAV: 2 -0.628096555649E+03 -0.77831E-01 -0.95834E-01 4456 0.201E+00 0.814E-01
DAV: 3 -0.628088054717E+03 0.85009E-02 -0.22373E-02 4608 0.405E-01 0.510E-01
DAV: 4 -0.628085375627E+03 0.26791E-02 -0.17508E-02 4448 0.364E-01 0.167E-01
DAV: 5 -0.628085449109E+03 -0.73481E-04 -0.33955E-03 4472 0.155E-01 0.108E-01
DAV: 6 -0.628085516738E+03 -0.67629E-04 -0.15075E-03 4472 0.101E-01 0.529E-02
DAV: 7 -0.628085486105E+03 0.30633E-04 -0.20779E-04 4416 0.402E-02 0.340E-02
DAV: 8 -0.628085488428E+03 -0.23229E-05 -0.95306E-05 4376 0.226E-02
12 F= -.62808549E+03 E0= -.62806692E+03 d E =-.236675E+00
trial-energy change: -0.236675 1 .order -0.236924 -0.310576 -0.163273
step: 0.7720(harm= 0.7720) dis= 0.09207 next Energy= -628.176226 (dE=-0.327E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628095210573E+03 -0.97245E-02 -0.52362E+01 3840 0.167E+01 0.183E+00
DAV: 2 -0.628190018517E+03 -0.94808E-01 -0.11710E+00 4456 0.224E+00 0.898E-01
DAV: 3 -0.628179577330E+03 0.10441E-01 -0.27348E-02 4608 0.451E-01 0.561E-01
DAV: 4 -0.628176313755E+03 0.32636E-02 -0.21839E-02 4464 0.408E-01 0.183E-01
DAV: 5 -0.628176404132E+03 -0.90376E-04 -0.42640E-03 4432 0.174E-01 0.122E-01
DAV: 6 -0.628176482982E+03 -0.78851E-04 -0.18802E-03 4464 0.113E-01 0.597E-02
DAV: 7 -0.628176447225E+03 0.35758E-04 -0.25916E-04 4384 0.446E-02 0.384E-02
DAV: 8 -0.628176449943E+03 -0.27182E-05 -0.11480E-04 4432 0.248E-02 0.167E-02
DAV: 9 -0.628176448129E+03 0.18141E-05 -0.60057E-06 2304 0.105E-02
13 F= -.62817645E+03 E0= -.62815790E+03 d E =-.327635E+00
curvature: -1.26 expect dE=-0.112E+01 dE for cont linesearch -0.888E-05
trial: gam= 0.97654 g(F)= 0.887E+00 g(S)= 0.000E+00 ort = 0.442E-02 (trialstep = 0.351E+00)
search vector abs. value= 0.354E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628365389757E+03 -0.18894E+00 -0.40368E+01 3840 0.146E+01 0.152E+00
DAV: 2 -0.628439166880E+03 -0.73777E-01 -0.89542E-01 4464 0.195E+00 0.827E-01
DAV: 3 -0.628431623433E+03 0.75434E-02 -0.18826E-02 4576 0.360E-01 0.520E-01
DAV: 4 -0.628429051790E+03 0.25716E-02 -0.17552E-02 4368 0.368E-01 0.161E-01
DAV: 5 -0.628429106610E+03 -0.54820E-04 -0.38152E-03 4648 0.161E-01 0.113E-01
DAV: 6 -0.628429110747E+03 -0.41365E-05 -0.14460E-03 4472 0.989E-02 0.520E-02
DAV: 7 -0.628429093599E+03 0.17148E-04 -0.15310E-04 4512 0.345E-02 0.297E-02
DAV: 8 -0.628429092524E+03 0.10747E-05 -0.58563E-05 4560 0.202E-02
14 F= -.62842909E+03 E0= -.62841056E+03 d E =-.252644E+00
trial-energy change: -0.252644 1 .order -0.252229 -0.312370 -0.192088
step: 0.9103(harm= 0.9103) dis= 0.15179 next Energy= -628.582059 (dE=-0.406E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628400312404E+03 0.28781E-01 -0.10347E+02 3840 0.233E+01 0.266E+00
DAV: 2 -0.628592392058E+03 -0.19208E+00 -0.23577E+00 4504 0.316E+00 0.133E+00
DAV: 3 -0.628572184476E+03 0.20208E-01 -0.52298E-02 4576 0.577E-01 0.857E-01
DAV: 4 -0.628565131516E+03 0.70530E-02 -0.41508E-02 4424 0.562E-01 0.263E-01
DAV: 5 -0.628565340791E+03 -0.20927E-03 -0.90786E-03 4672 0.246E-01 0.172E-01
DAV: 6 -0.628565379627E+03 -0.38836E-04 -0.34024E-03 4464 0.153E-01 0.830E-02
DAV: 7 -0.628565336498E+03 0.43129E-04 -0.38450E-04 4872 0.571E-02 0.458E-02
DAV: 8 -0.628565335324E+03 0.11740E-05 -0.13553E-04 4536 0.305E-02 0.198E-02
DAV: 9 -0.628565330900E+03 0.44238E-05 -0.16380E-05 3152 0.175E-02
15 F= -.62856533E+03 E0= -.62854681E+03 d E =-.388883E+00
curvature: -1.81 expect dE=-0.147E+01 dE for cont linesearch -0.344E-02
trial: gam= 0.82824 g(F)= 0.811E+00 g(S)= 0.000E+00 ort =-0.821E-01 (trialstep = 0.462E+00)
search vector abs. value= 0.311E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628682074279E+03 -0.11674E+00 -0.66851E+01 3848 0.187E+01 0.209E+00
DAV: 2 -0.628808395672E+03 -0.12632E+00 -0.15421E+00 4496 0.254E+00 0.102E+00
DAV: 3 -0.628794111615E+03 0.14284E-01 -0.32537E-02 4600 0.472E-01 0.629E-01
DAV: 4 -0.628789129953E+03 0.49817E-02 -0.29142E-02 4496 0.498E-01 0.182E-01
DAV: 5 -0.628789423705E+03 -0.29375E-03 -0.72134E-03 4488 0.208E-01 0.149E-01
DAV: 6 -0.628789372172E+03 0.51533E-04 -0.17873E-03 4464 0.105E-01 0.723E-02
DAV: 7 -0.628789344532E+03 0.27640E-04 -0.15331E-04 4584 0.375E-02 0.408E-02
DAV: 8 -0.628789337213E+03 0.73189E-05 -0.73195E-05 4768 0.291E-02
16 F= -.62878934E+03 E0= -.62877083E+03 d E =-.224006E+00
trial-energy change: -0.224006 1 .order -0.222391 -0.343437 -0.101344
step: 0.6458(harm= 0.6560) dis= 0.11780 next Energy= -628.809527 (dE=-0.244E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628793373924E+03 -0.40294E-02 -0.10578E+01 3840 0.745E+00 0.807E-01
DAV: 2 -0.628812183394E+03 -0.18809E-01 -0.23594E-01 4528 0.998E-01 0.397E-01
DAV: 3 -0.628809883525E+03 0.22999E-02 -0.51512E-03 4600 0.187E-01 0.236E-01
DAV: 4 -0.628809124989E+03 0.75854E-03 -0.44038E-03 4504 0.194E-01 0.675E-02
DAV: 5 -0.628809180910E+03 -0.55920E-04 -0.11400E-03 4472 0.810E-02 0.589E-02
DAV: 6 -0.628809171873E+03 0.90362E-05 -0.24955E-04 4480 0.392E-02 0.293E-02
DAV: 7 -0.628809166124E+03 0.57494E-05 -0.21686E-05 3208 0.143E-02
17 F= -.62880917E+03 E0= -.62879067E+03 d E =-.243835E+00
curvature: -1.37 expect dE=-0.781E+00 dE for cont linesearch -0.157E-04
trial: gam= 0.35447 g(F)= 0.571E+00 g(S)= 0.000E+00 ort =-0.596E-02 (trialstep = 0.499E+00)
search vector abs. value= 0.957E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628948813843E+03 -0.13964E+00 -0.26404E+01 3840 0.120E+01 0.160E+00
DAV: 2 -0.629001923770E+03 -0.53110E-01 -0.68770E-01 4480 0.175E+00 0.715E-01
DAV: 3 -0.628993730449E+03 0.81933E-02 -0.18625E-02 4600 0.380E-01 0.419E-01
DAV: 4 -0.628990755810E+03 0.29746E-02 -0.16867E-02 4472 0.346E-01 0.140E-01
DAV: 5 -0.628990666964E+03 0.88847E-04 -0.32452E-03 4864 0.164E-01 0.113E-01
DAV: 6 -0.628990651458E+03 0.15505E-04 -0.12162E-03 4448 0.951E-02 0.583E-02
DAV: 7 -0.628990628765E+03 0.22693E-04 -0.14468E-04 4528 0.346E-02 0.391E-02
DAV: 8 -0.628990616188E+03 0.12577E-04 -0.71069E-05 4528 0.240E-02 0.150E-02
DAV: 9 -0.628990613918E+03 0.22707E-05 -0.10677E-05 2832 0.131E-02
18 F= -.62899061E+03 E0= -.62897211E+03 d E =-.181448E+00
trial-energy change: -0.181448 1 .order -0.179843 -0.283924 -0.075762
step: 0.6702(harm= 0.6808) dis= 0.05472 next Energy= -629.003659 (dE=-0.194E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628998769708E+03 -0.81535E-02 -0.31092E+00 3872 0.414E+00 0.549E-01
DAV: 2 -0.629005007585E+03 -0.62379E-02 -0.81106E-02 4480 0.603E-01 0.253E-01
DAV: 3 -0.629003989198E+03 0.10184E-02 -0.21850E-03 4600 0.131E-01 0.147E-01
DAV: 4 -0.629003625736E+03 0.36346E-03 -0.20341E-03 4480 0.120E-01 0.484E-02
DAV: 5 -0.629003615974E+03 0.97616E-05 -0.39937E-04 4824 0.574E-02 0.397E-02
DAV: 6 -0.629003614474E+03 0.15004E-05 -0.14654E-04 4456 0.331E-02 0.208E-02
DAV: 7 -0.629003611139E+03 0.33353E-05 -0.16152E-05 2840 0.122E-02
19 F= -.62900361E+03 E0= -.62898511E+03 d E =-.194445E+00
curvature: -0.57 expect dE=-0.221E+00 dE for cont linesearch -0.559E-06
trial: gam= 0.69203 g(F)= 0.387E+00 g(S)= 0.000E+00 ort =-0.968E-03 (trialstep = 0.533E+00)
search vector abs. value= 0.844E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629106707849E+03 -0.10309E+00 -0.25584E+01 3840 0.119E+01 0.127E+00
DAV: 2 -0.629151618968E+03 -0.44911E-01 -0.56444E-01 4528 0.159E+00 0.606E-01
DAV: 3 -0.629147064951E+03 0.45540E-02 -0.15252E-02 4544 0.318E-01 0.371E-01
DAV: 4 -0.629145312066E+03 0.17529E-02 -0.94754E-03 4472 0.281E-01 0.121E-01
DAV: 5 -0.629145399497E+03 -0.87431E-04 -0.22216E-03 4528 0.122E-01 0.886E-02
DAV: 6 -0.629145389229E+03 0.10268E-04 -0.78507E-04 4424 0.729E-02 0.451E-02
DAV: 7 -0.629145377958E+03 0.11271E-04 -0.79264E-05 4472 0.250E-02 0.250E-02
DAV: 8 -0.629145377034E+03 0.92483E-06 -0.29271E-05 3696 0.147E-02
20 F= -.62914538E+03 E0= -.62912688E+03 d E =-.141766E+00
trial-energy change: -0.141766 1 .order -0.141386 -0.206019 -0.076754
step: 0.8414(harm= 0.8500) dis= 0.05064 next Energy= -629.167621 (dE=-0.164E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629154804999E+03 -0.94270E-02 -0.85495E+00 3856 0.685E+00 0.736E-01
DAV: 2 -0.629169696175E+03 -0.14891E-01 -0.18754E-01 4528 0.915E-01 0.349E-01
DAV: 3 -0.629168160886E+03 0.15353E-02 -0.50457E-03 4544 0.183E-01 0.214E-01
DAV: 4 -0.629167572454E+03 0.58843E-03 -0.30840E-03 4480 0.161E-01 0.691E-02
DAV: 5 -0.629167603393E+03 -0.30939E-04 -0.74081E-04 4520 0.702E-02 0.502E-02
DAV: 6 -0.629167600696E+03 0.26965E-05 -0.25315E-04 4424 0.413E-02 0.261E-02
DAV: 7 -0.629167596386E+03 0.43108E-05 -0.22972E-05 2984 0.144E-02
21 F= -.62916760E+03 E0= -.62914910E+03 d E =-.163985E+00
curvature: -0.93 expect dE=-0.284E+00 dE for cont linesearch -0.135E-05
trial: gam= 0.78972 g(F)= 0.306E+00 g(S)= 0.000E+00 ort =-0.111E-02 (trialstep = 0.595E+00)
search vector abs. value= 0.831E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629196255547E+03 -0.28655E-01 -0.34530E+01 3840 0.138E+01 0.160E+00
DAV: 2 -0.629265447155E+03 -0.69192E-01 -0.83804E-01 4504 0.193E+00 0.737E-01
DAV: 3 -0.629258133734E+03 0.73134E-02 -0.19280E-02 4600 0.379E-01 0.447E-01
DAV: 4 -0.629255577110E+03 0.25566E-02 -0.18264E-02 4464 0.381E-01 0.148E-01
DAV: 5 -0.629255593393E+03 -0.16283E-04 -0.36437E-03 4464 0.159E-01 0.120E-01
DAV: 6 -0.629255582411E+03 0.10983E-04 -0.15205E-03 4416 0.100E-01 0.545E-02
DAV: 7 -0.629255567106E+03 0.15305E-04 -0.17636E-04 4480 0.343E-02 0.344E-02
DAV: 8 -0.629255566419E+03 0.68714E-06 -0.59097E-05 4432 0.200E-02
22 F= -.62925557E+03 E0= -.62923707E+03 d E =-.879700E-01
trial-energy change: -0.087970 1 .order -0.088745 -0.181655 0.004165
step: 0.5813(harm= 0.5816) dis= 0.03962 next Energy= -629.255614 (dE=-0.880E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629255591244E+03 -0.24138E-04 -0.18261E-02 3968 0.317E-01 0.354E-02
DAV: 2 -0.629255626040E+03 -0.34797E-04 -0.41634E-04 4504 0.429E-02 0.180E-02
DAV: 3 -0.629255621665E+03 0.43756E-05 -0.85169E-06 2520 0.883E-03
23 F= -.62925562E+03 E0= -.62923712E+03 d E =-.880253E-01
curvature: -0.79 expect dE=-0.119E+00 dE for cont linesearch -0.521E-06
trial: gam= 0.48940 g(F)= 0.151E+00 g(S)= 0.000E+00 ort =-0.740E-03 (trialstep = 0.592E+00)
search vector abs. value= 0.349E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629289954755E+03 -0.34329E-01 -0.15958E+01 3840 0.931E+00 0.102E+00
DAV: 2 -0.629319817697E+03 -0.29863E-01 -0.36074E-01 4480 0.126E+00 0.463E-01
DAV: 3 -0.629316564598E+03 0.32531E-02 -0.81071E-03 4544 0.241E-01 0.278E-01
DAV: 4 -0.629315401587E+03 0.11630E-02 -0.67422E-03 4480 0.234E-01 0.894E-02
DAV: 5 -0.629315432368E+03 -0.30780E-04 -0.14917E-03 4480 0.100E-01 0.744E-02
DAV: 6 -0.629315423640E+03 0.87278E-05 -0.50970E-04 4480 0.570E-02 0.364E-02
DAV: 7 -0.629315414010E+03 0.96294E-05 -0.51509E-05 4312 0.212E-02
24 F= -.62931541E+03 E0= -.62929691E+03 d E =-.597923E-01
trial-energy change: -0.059792 1 .order -0.059899 -0.089244 -0.030554
step: 0.9005(harm= 0.9005) dis= 0.03806 next Energy= -629.323474 (dE=-0.679E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629316601491E+03 -0.11779E-02 -0.43259E+00 3840 0.485E+00 0.531E-01
DAV: 2 -0.629324622302E+03 -0.80208E-02 -0.97195E-02 4480 0.657E-01 0.239E-01
DAV: 3 -0.629323755873E+03 0.86643E-03 -0.22188E-03 4536 0.126E-01 0.143E-01
DAV: 4 -0.629323442683E+03 0.31319E-03 -0.17724E-03 4480 0.121E-01 0.461E-02
DAV: 5 -0.629323451387E+03 -0.87038E-05 -0.40059E-04 4504 0.521E-02 0.388E-02
DAV: 6 -0.629323448310E+03 0.30764E-05 -0.13773E-04 4440 0.298E-02 0.193E-02
DAV: 7 -0.629323445391E+03 0.29192E-05 -0.12661E-05 2744 0.112E-02
25 F= -.62932345E+03 E0= -.62930494E+03 d E =-.678237E-01
curvature: -1.04 expect dE=-0.171E+00 dE for cont linesearch -0.267E-06
trial: gam= 1.07511 g(F)= 0.164E+00 g(S)= 0.000E+00 ort = 0.299E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.569E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629356981648E+03 -0.33533E-01 -0.11307E+01 3840 0.779E+00 0.742E-01
DAV: 2 -0.629375964043E+03 -0.18982E-01 -0.23834E-01 4480 0.103E+00 0.384E-01
DAV: 3 -0.629373961148E+03 0.20029E-02 -0.54736E-03 4552 0.191E-01 0.239E-01
DAV: 4 -0.629373151809E+03 0.80934E-03 -0.47339E-03 4480 0.193E-01 0.793E-02
DAV: 5 -0.629373165998E+03 -0.14189E-04 -0.98529E-04 4528 0.813E-02 0.613E-02
DAV: 6 -0.629373155245E+03 0.10753E-04 -0.45060E-04 4416 0.559E-02 0.283E-02
DAV: 7 -0.629373149382E+03 0.58632E-05 -0.49588E-05 4032 0.197E-02
26 F= -.62937315E+03 E0= -.62935464E+03 d E =-.497040E-01
trial-energy change: -0.049704 1 .order -0.049615 -0.066093 -0.033137
step: 0.8056(harm= 0.8056) dis= 0.04001 next Energy= -629.389719 (dE=-0.663E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629373221769E+03 -0.66524E-04 -0.11427E+01 3840 0.783E+00 0.749E-01
DAV: 2 -0.629392467877E+03 -0.19246E-01 -0.24148E-01 4480 0.104E+00 0.385E-01
DAV: 3 -0.629390447908E+03 0.20200E-02 -0.55706E-03 4552 0.193E-01 0.240E-01
DAV: 4 -0.629389631629E+03 0.81628E-03 -0.47678E-03 4480 0.194E-01 0.797E-02
DAV: 5 -0.629389645343E+03 -0.13715E-04 -0.99331E-04 4528 0.819E-02 0.616E-02
DAV: 6 -0.629389634652E+03 0.10691E-04 -0.45590E-04 4408 0.563E-02 0.285E-02
DAV: 7 -0.629389628601E+03 0.60511E-05 -0.50453E-05 4080 0.199E-02
27 F= -.62938963E+03 E0= -.62937112E+03 d E =-.661832E-01
curvature: -1.39 expect dE=-0.196E+00 dE for cont linesearch -0.167E-05
trial: gam= 0.86327 g(F)= 0.140E+00 g(S)= 0.000E+00 ort =-0.827E-03 (trialstep = 0.482E+00)
search vector abs. value= 0.563E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629411030935E+03 -0.21396E-01 -0.14676E+01 3840 0.891E+00 0.914E-01
DAV: 2 -0.629437651504E+03 -0.26621E-01 -0.32666E-01 4456 0.121E+00 0.460E-01
DAV: 3 -0.629434834216E+03 0.28173E-02 -0.68651E-03 4584 0.219E-01 0.285E-01
DAV: 4 -0.629433726949E+03 0.11073E-02 -0.77216E-03 4472 0.245E-01 0.950E-02
DAV: 5 -0.629433722092E+03 0.48571E-05 -0.16410E-03 4520 0.105E-01 0.774E-02
DAV: 6 -0.629433694748E+03 0.27344E-04 -0.59911E-04 4400 0.624E-02 0.335E-02
DAV: 7 -0.629433687604E+03 0.71437E-05 -0.59277E-05 4328 0.205E-02
28 F= -.62943369E+03 E0= -.62941516E+03 d E =-.440590E-01
trial-energy change: -0.044059 1 .order -0.044007 -0.067425 -0.020589
step: 0.6946(harm= 0.6946) dis= 0.04123 next Energy= -629.438162 (dE=-0.485E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629433775201E+03 -0.80453E-04 -0.28395E+00 3840 0.392E+00 0.403E-01
DAV: 2 -0.629438916539E+03 -0.51413E-02 -0.63055E-02 4448 0.531E-01 0.202E-01
DAV: 3 -0.629438366739E+03 0.54980E-03 -0.13112E-03 4576 0.960E-02 0.125E-01
DAV: 4 -0.629438149320E+03 0.21742E-03 -0.14724E-03 4472 0.108E-01 0.409E-02
DAV: 5 -0.629438149809E+03 -0.48893E-06 -0.32510E-04 4512 0.464E-02 0.339E-02
DAV: 6 -0.629438144227E+03 0.55823E-05 -0.11246E-04 4424 0.271E-02 0.149E-02
DAV: 7 -0.629438142464E+03 0.17625E-05 -0.99557E-06 2536 0.916E-03
29 F= -.62943814E+03 E0= -.62941961E+03 d E =-.485139E-01
curvature: -1.40 expect dE=-0.138E+00 dE for cont linesearch -0.841E-06
trial: gam= 0.68053 g(F)= 0.989E-01 g(S)= 0.000E+00 ort =-0.582E-03 (trialstep = 0.525E+00)
search vector abs. value= 0.359E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629460753777E+03 -0.22610E-01 -0.10223E+01 3840 0.746E+00 0.697E-01
DAV: 2 -0.629479141316E+03 -0.18388E-01 -0.21546E-01 4464 0.976E-01 0.367E-01
DAV: 3 -0.629477564926E+03 0.15764E-02 -0.43445E-03 4592 0.173E-01 0.227E-01
DAV: 4 -0.629476984281E+03 0.58064E-03 -0.40826E-03 4472 0.183E-01 0.693E-02
DAV: 5 -0.629477005814E+03 -0.21533E-04 -0.89516E-04 4472 0.777E-02 0.579E-02
DAV: 6 -0.629476999938E+03 0.58763E-05 -0.34851E-04 4464 0.486E-02 0.280E-02
DAV: 7 -0.629476995075E+03 0.48626E-05 -0.33167E-05 3280 0.163E-02
30 F= -.62947700E+03 E0= -.62945846E+03 d E =-.388526E-01
trial-energy change: -0.038853 1 .order -0.038633 -0.051680 -0.025587
step: 0.9947(harm= 1.0396) dis= 0.04618 next Energy= -629.488604 (dE=-0.505E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629476530712E+03 0.46923E-03 -0.81986E+00 3840 0.668E+00 0.628E-01
DAV: 2 -0.629491280842E+03 -0.14750E-01 -0.17313E-01 4464 0.876E-01 0.328E-01
DAV: 3 -0.629490020179E+03 0.12607E-02 -0.35186E-03 4600 0.155E-01 0.203E-01
DAV: 4 -0.629489552968E+03 0.46721E-03 -0.32475E-03 4472 0.164E-01 0.621E-02
DAV: 5 -0.629489571046E+03 -0.18078E-04 -0.71860E-04 4512 0.697E-02 0.521E-02
DAV: 6 -0.629489565914E+03 0.51320E-05 -0.27645E-04 4472 0.434E-02 0.253E-02
DAV: 7 -0.629489561842E+03 0.40718E-05 -0.25770E-05 2928 0.145E-02
31 F= -.62948956E+03 E0= -.62947103E+03 d E =-.514194E-01
curvature: -1.88 expect dE=-0.188E+00 dE for cont linesearch -0.920E-04
trial: gam= 0.97409 g(F)= 0.100E+00 g(S)= 0.000E+00 ort = 0.419E-02 (trialstep = 0.495E+00)
search vector abs. value= 0.448E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629505029355E+03 -0.15463E-01 -0.12612E+01 3840 0.832E+00 0.840E-01
DAV: 2 -0.629527846514E+03 -0.22817E-01 -0.26816E-01 4472 0.109E+00 0.397E-01
DAV: 3 -0.629525655941E+03 0.21906E-02 -0.53274E-03 4608 0.199E-01 0.241E-01
DAV: 4 -0.629524763804E+03 0.89214E-03 -0.43097E-03 4480 0.202E-01 0.650E-02
DAV: 5 -0.629524843616E+03 -0.79813E-04 -0.12395E-03 4520 0.864E-02 0.593E-02
DAV: 6 -0.629524832159E+03 0.11458E-04 -0.22644E-04 4448 0.378E-02 0.326E-02
DAV: 7 -0.629524826502E+03 0.56566E-05 -0.18344E-05 3000 0.132E-02
32 F= -.62952483E+03 E0= -.62950629E+03 d E =-.352647E-01
trial-energy change: -0.035265 1 .order -0.035041 -0.051504 -0.018577
step: 0.7578(harm= 0.7742) dis= 0.03358 next Energy= -629.529792 (dE=-0.402E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629524631225E+03 0.20093E-03 -0.35585E+00 3840 0.442E+00 0.447E-01
DAV: 2 -0.629531031662E+03 -0.64004E-02 -0.75419E-02 4472 0.580E-01 0.210E-01
DAV: 3 -0.629530413992E+03 0.61767E-03 -0.15138E-03 4608 0.106E-01 0.127E-01
DAV: 4 -0.629530160038E+03 0.25395E-03 -0.12025E-03 4480 0.107E-01 0.345E-02
DAV: 5 -0.629530182442E+03 -0.22404E-04 -0.35249E-04 4560 0.463E-02 0.316E-02
DAV: 6 -0.629530178842E+03 0.35996E-05 -0.65606E-05 4256 0.205E-02
33 F= -.62953018E+03 E0= -.62951164E+03 d E =-.406170E-01
curvature: -1.66 expect dE=-0.139E+00 dE for cont linesearch -0.148E-04
trial: gam= 0.89653 g(F)= 0.837E-01 g(S)= 0.000E+00 ort = 0.200E-02 (trialstep = 0.548E+00)
search vector abs. value= 0.448E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629535405825E+03 -0.52234E-02 -0.15853E+01 3840 0.931E+00 0.896E-01
DAV: 2 -0.629563395442E+03 -0.27990E-01 -0.33311E-01 4472 0.122E+00 0.451E-01
DAV: 3 -0.629560786510E+03 0.26089E-02 -0.66914E-03 4616 0.216E-01 0.278E-01
DAV: 4 -0.629559788271E+03 0.99824E-03 -0.57642E-03 4472 0.216E-01 0.768E-02
DAV: 5 -0.629559859264E+03 -0.70993E-04 -0.13382E-03 4456 0.912E-02 0.633E-02
DAV: 6 -0.629559861308E+03 -0.20439E-05 -0.40216E-04 4456 0.522E-02 0.319E-02
DAV: 7 -0.629559854049E+03 0.72588E-05 -0.41418E-05 3512 0.187E-02
34 F= -.62955985E+03 E0= -.62954131E+03 d E =-.296752E-01
trial-energy change: -0.029675 1 .order -0.029458 -0.046808 -0.012107
step: 0.7294(harm= 0.7385) dis= 0.03132 next Energy= -629.561873 (dE=-0.317E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629559297501E+03 0.56381E-03 -0.17515E+00 3840 0.310E+00 0.300E-01
DAV: 2 -0.629562383954E+03 -0.30865E-02 -0.36772E-02 4464 0.405E-01 0.149E-01
DAV: 3 -0.629562098940E+03 0.28501E-03 -0.75188E-04 4616 0.719E-02 0.914E-02
DAV: 4 -0.629561990171E+03 0.10877E-03 -0.60681E-04 4480 0.703E-02 0.251E-02
DAV: 5 -0.629561998846E+03 -0.86755E-05 -0.14363E-04 4432 0.298E-02 0.207E-02
DAV: 6 -0.629561999046E+03 -0.19945E-06 -0.41921E-05 3696 0.171E-02
35 F= -.62956200E+03 E0= -.62954345E+03 d E =-.318202E-01
curvature: -1.93 expect dE=-0.139E+00 dE for cont linesearch -0.125E-05
trial: gam= 0.85533 g(F)= 0.719E-01 g(S)= 0.000E+00 ort = 0.538E-03 (trialstep = 0.584E+00)
search vector abs. value= 0.400E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629566251696E+03 -0.42528E-02 -0.14811E+01 3840 0.896E+00 0.813E-01
DAV: 2 -0.629593103698E+03 -0.26852E-01 -0.31415E-01 4472 0.118E+00 0.440E-01
DAV: 3 -0.629590908508E+03 0.21952E-02 -0.60777E-03 4600 0.202E-01 0.275E-01
DAV: 4 -0.629590005277E+03 0.90323E-03 -0.61255E-03 4448 0.221E-01 0.837E-02
DAV: 5 -0.629590027728E+03 -0.22451E-04 -0.13362E-03 4512 0.944E-02 0.700E-02
DAV: 6 -0.629590010202E+03 0.17526E-04 -0.49541E-04 4424 0.585E-02 0.319E-02
DAV: 7 -0.629590004228E+03 0.59742E-05 -0.50086E-05 3680 0.182E-02
36 F= -.62959000E+03 E0= -.62957146E+03 d E =-.280052E-01
trial-energy change: -0.028005 1 .order -0.027805 -0.042271 -0.013340
step: 0.8380(harm= 0.8531) dis= 0.02995 next Energy= -629.592923 (dE=-0.309E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629588609163E+03 0.14010E-02 -0.28067E+00 3840 0.390E+00 0.353E-01
DAV: 2 -0.629593699728E+03 -0.50906E-02 -0.59514E-02 4472 0.512E-01 0.190E-01
DAV: 3 -0.629593284807E+03 0.41492E-03 -0.11550E-03 4600 0.879E-02 0.119E-01
DAV: 4 -0.629593113287E+03 0.17152E-03 -0.11456E-03 4456 0.956E-02 0.361E-02
DAV: 5 -0.629593117976E+03 -0.46893E-05 -0.25233E-04 4520 0.411E-02 0.303E-02
DAV: 6 -0.629593114677E+03 0.32988E-05 -0.93546E-05 4368 0.255E-02
37 F= -.62959311E+03 E0= -.62957457E+03 d E =-.311156E-01
curvature: -2.35 expect dE=-0.161E+00 dE for cont linesearch -0.403E-05
trial: gam= 0.93699 g(F)= 0.685E-01 g(S)= 0.000E+00 ort = 0.829E-03 (trialstep = 0.603E+00)
search vector abs. value= 0.422E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629591537479E+03 0.15805E-02 -0.17807E+01 3840 0.984E+00 0.966E-01
DAV: 2 -0.629623590074E+03 -0.32053E-01 -0.37908E-01 4480 0.130E+00 0.472E-01
DAV: 3 -0.629620566957E+03 0.30231E-02 -0.72050E-03 4616 0.230E-01 0.288E-01
DAV: 4 -0.629619385759E+03 0.11812E-02 -0.74015E-03 4488 0.254E-01 0.849E-02
DAV: 5 -0.629619451096E+03 -0.65338E-04 -0.18164E-03 4432 0.105E-01 0.782E-02
DAV: 6 -0.629619427697E+03 0.23399E-04 -0.47346E-04 4440 0.552E-02 0.380E-02
DAV: 7 -0.629619420475E+03 0.72221E-05 -0.43652E-05 3608 0.175E-02
38 F= -.62961942E+03 E0= -.62960087E+03 d E =-.263058E-01
trial-energy change: -0.026306 1 .order -0.025895 -0.041775 -0.010014
step: 0.7756(harm= 0.7929) dis= 0.02988 next Energy= -629.620865 (dE=-0.278E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629618756305E+03 0.67139E-03 -0.14649E+00 3840 0.282E+00 0.278E-01
DAV: 2 -0.629621393751E+03 -0.26374E-02 -0.31245E-02 4472 0.372E-01 0.134E-01
DAV: 3 -0.629621141868E+03 0.25188E-03 -0.59803E-04 4616 0.664E-02 0.816E-02
DAV: 4 -0.629621042389E+03 0.99479E-04 -0.60980E-04 4496 0.734E-02 0.243E-02
DAV: 5 -0.629621047792E+03 -0.54033E-05 -0.15291E-04 4400 0.305E-02 0.227E-02
DAV: 6 -0.629621045466E+03 0.23258E-05 -0.38443E-05 3736 0.159E-02
39 F= -.62962105E+03 E0= -.62960249E+03 d E =-.279308E-01
curvature: -2.39 expect dE=-0.136E+00 dE for cont linesearch -0.885E-05
trial: gam= 0.82739 g(F)= 0.568E-01 g(S)= 0.000E+00 ort = 0.125E-02 (trialstep = 0.637E+00)
search vector abs. value= 0.347E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629619710457E+03 0.13373E-02 -0.15392E+01 3840 0.919E+00 0.835E-01
DAV: 2 -0.629646930946E+03 -0.27220E-01 -0.32107E-01 4480 0.120E+00 0.443E-01
DAV: 3 -0.629644615175E+03 0.23158E-02 -0.65502E-03 4608 0.213E-01 0.273E-01
DAV: 4 -0.629643702264E+03 0.91291E-03 -0.57550E-03 4480 0.221E-01 0.813E-02
DAV: 5 -0.629643747757E+03 -0.45493E-04 -0.13280E-03 4464 0.928E-02 0.691E-02
DAV: 6 -0.629643734392E+03 0.13365E-04 -0.45700E-04 4416 0.556E-02 0.333E-02
DAV: 7 -0.629643727430E+03 0.69618E-05 -0.43444E-05 3496 0.191E-02
40 F= -.62964373E+03 E0= -.62962517E+03 d E =-.226820E-01
trial-energy change: -0.022682 1 .order -0.022462 -0.036850 -0.008074
step: 0.8064(harm= 0.8162) dis= 0.03244 next Energy= -629.644802 (dE=-0.238E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629643209350E+03 0.52504E-03 -0.10839E+00 3840 0.244E+00 0.223E-01
DAV: 2 -0.629645132061E+03 -0.19227E-02 -0.22705E-02 4472 0.319E-01 0.116E-01
DAV: 3 -0.629644970871E+03 0.16119E-03 -0.47249E-04 4600 0.570E-02 0.716E-02
DAV: 4 -0.629644906474E+03 0.64398E-04 -0.39144E-04 4488 0.582E-02 0.215E-02
DAV: 5 -0.629644909959E+03 -0.34858E-05 -0.93238E-05 4288 0.247E-02
41 F= -.62964491E+03 E0= -.62962635E+03 d E =-.238645E-01
curvature: -2.45 expect dE=-0.131E+00 dE for cont linesearch -0.708E-05
trial: gam= 0.93456 g(F)= 0.534E-01 g(S)= 0.000E+00 ort = 0.100E-02 (trialstep = 0.650E+00)
search vector abs. value= 0.359E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629639720413E+03 0.51861E-02 -0.15864E+01 3840 0.936E+00 0.833E-01
DAV: 2 -0.629668450067E+03 -0.28730E-01 -0.33189E-01 4488 0.122E+00 0.455E-01
DAV: 3 -0.629666285117E+03 0.21649E-02 -0.64423E-03 4616 0.208E-01 0.286E-01
DAV: 4 -0.629665373786E+03 0.91133E-03 -0.62954E-03 4480 0.232E-01 0.865E-02
DAV: 5 -0.629665402102E+03 -0.28316E-04 -0.14933E-03 4472 0.100E-01 0.726E-02
DAV: 6 -0.629665377531E+03 0.24570E-04 -0.52874E-04 4440 0.597E-02 0.330E-02
DAV: 7 -0.629665370087E+03 0.74446E-05 -0.49488E-05 3680 0.190E-02
42 F= -.62966537E+03 E0= -.62964682E+03 d E =-.204601E-01
trial-energy change: -0.020460 1 .order -0.020404 -0.035326 -0.005482
step: 0.7694(harm= 0.7694) dis= 0.03116 next Energy= -629.665818 (dE=-0.209E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629665028680E+03 0.34885E-03 -0.53683E-01 3856 0.172E+00 0.154E-01
DAV: 2 -0.629666010169E+03 -0.98149E-03 -0.11327E-02 4488 0.225E-01 0.828E-02
DAV: 3 -0.629665937179E+03 0.72990E-04 -0.22279E-04 4624 0.384E-02 0.520E-02
DAV: 4 -0.629665905433E+03 0.31746E-04 -0.20399E-04 4488 0.418E-02 0.156E-02
DAV: 5 -0.629665906448E+03 -0.10156E-05 -0.49345E-05 3792 0.185E-02
43 F= -.62966591E+03 E0= -.62964735E+03 d E =-.209965E-01
curvature: -2.54 expect dE=-0.108E+00 dE for cont linesearch -0.449E-06
trial: gam= 0.81119 g(F)= 0.427E-01 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.674E+00)
search vector abs. value= 0.279E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629661401896E+03 0.45035E-02 -0.14030E+01 3840 0.880E+00 0.828E-01
DAV: 2 -0.629686318586E+03 -0.24917E-01 -0.29184E-01 4456 0.114E+00 0.419E-01
DAV: 3 -0.629684369435E+03 0.19492E-02 -0.59628E-03 4544 0.197E-01 0.260E-01
DAV: 4 -0.629683529201E+03 0.84023E-03 -0.47610E-03 4480 0.204E-01 0.762E-02
DAV: 5 -0.629683579745E+03 -0.50544E-04 -0.11812E-03 4512 0.875E-02 0.623E-02
DAV: 6 -0.629683568810E+03 0.10935E-04 -0.38403E-04 4440 0.509E-02 0.307E-02
DAV: 7 -0.629683562105E+03 0.67052E-05 -0.35057E-05 3096 0.174E-02
44 F= -.62968356E+03 E0= -.62966501E+03 d E =-.176557E-01
trial-energy change: -0.017656 1 .order -0.017584 -0.028882 -0.006285
step: 0.8569(harm= 0.8614) dis= 0.03027 next Energy= -629.684417 (dE=-0.185E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629682864414E+03 0.70440E-03 -0.10367E+00 3840 0.239E+00 0.227E-01
DAV: 2 -0.629684708018E+03 -0.18436E-02 -0.21657E-02 4456 0.312E-01 0.113E-01
DAV: 3 -0.629684564511E+03 0.14351E-03 -0.45308E-04 4536 0.540E-02 0.705E-02
DAV: 4 -0.629684501088E+03 0.63422E-04 -0.33718E-04 4480 0.548E-02 0.207E-02
DAV: 5 -0.629684505225E+03 -0.41364E-05 -0.86990E-05 4312 0.237E-02
45 F= -.62968451E+03 E0= -.62966595E+03 d E =-.185988E-01
curvature: -2.80 expect dE=-0.128E+00 dE for cont linesearch -0.452E-05
trial: gam= 1.05109 g(F)= 0.457E-01 g(S)= 0.000E+00 ort = 0.671E-03 (trialstep = 0.558E+00)
search vector abs. value= 0.355E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629682630341E+03 0.18707E-02 -0.12019E+01 3840 0.814E+00 0.748E-01
DAV: 2 -0.629704271357E+03 -0.21641E-01 -0.25142E-01 4448 0.106E+00 0.389E-01
DAV: 3 -0.629702640786E+03 0.16306E-02 -0.46828E-03 4592 0.175E-01 0.244E-01
DAV: 4 -0.629701941479E+03 0.69931E-03 -0.46214E-03 4464 0.200E-01 0.720E-02
DAV: 5 -0.629701972158E+03 -0.30679E-04 -0.11046E-03 4480 0.837E-02 0.623E-02
DAV: 6 -0.629701951757E+03 0.20401E-04 -0.35394E-04 4432 0.485E-02 0.285E-02
DAV: 7 -0.629701946769E+03 0.49884E-05 -0.34173E-05 3080 0.157E-02
46 F= -.62970195E+03 E0= -.62968339E+03 d E =-.174415E-01
trial-energy change: -0.017442 1 .order -0.017389 -0.025878 -0.008900
step: 0.8424(harm= 0.8504) dis= 0.03061 next Energy= -629.704222 (dE=-0.197E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629699384149E+03 0.25676E-02 -0.31277E+00 3840 0.415E+00 0.381E-01
DAV: 2 -0.629705009668E+03 -0.56255E-02 -0.65373E-02 4448 0.540E-01 0.198E-01
DAV: 3 -0.629704579875E+03 0.42979E-03 -0.12225E-03 4592 0.895E-02 0.124E-01
DAV: 4 -0.629704392367E+03 0.18751E-03 -0.11834E-03 4472 0.101E-01 0.361E-02
DAV: 5 -0.629704401346E+03 -0.89796E-05 -0.28767E-04 4472 0.427E-02 0.314E-02
DAV: 6 -0.629704396206E+03 0.51399E-05 -0.90036E-05 4272 0.245E-02
47 F= -.62970440E+03 E0= -.62968583E+03 d E =-.198910E-01
curvature: -3.26 expect dE=-0.137E+00 dE for cont linesearch -0.585E-05
trial: gam= 0.92636 g(F)= 0.421E-01 g(S)= 0.000E+00 ort = 0.799E-03 (trialstep = 0.615E+00)
search vector abs. value= 0.349E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629698158601E+03 0.62427E-02 -0.13902E+01 3840 0.875E+00 0.852E-01
DAV: 2 -0.629723655755E+03 -0.25497E-01 -0.29508E-01 4464 0.115E+00 0.423E-01
DAV: 3 -0.629721651567E+03 0.20042E-02 -0.54509E-03 4592 0.195E-01 0.265E-01
DAV: 4 -0.629720820059E+03 0.83151E-03 -0.57301E-03 4488 0.224E-01 0.788E-02
DAV: 5 -0.629720857880E+03 -0.37821E-04 -0.13966E-03 4464 0.936E-02 0.698E-02
DAV: 6 -0.629720834630E+03 0.23250E-04 -0.38021E-04 4432 0.492E-02 0.324E-02
DAV: 7 -0.629720827469E+03 0.71611E-05 -0.38824E-05 3464 0.165E-02
48 F= -.62972083E+03 E0= -.62970226E+03 d E =-.164313E-01
trial-energy change: -0.016431 1 .order -0.016205 -0.026353 -0.006056
step: 0.7838(harm= 0.7983) dis= 0.02606 next Energy= -629.721665 (dE=-0.173E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629720059555E+03 0.77507E-03 -0.10520E+00 3856 0.241E+00 0.235E-01
DAV: 2 -0.629721993062E+03 -0.19335E-02 -0.22364E-02 4464 0.316E-01 0.116E-01
DAV: 3 -0.629721838687E+03 0.15438E-03 -0.41504E-04 4592 0.541E-02 0.725E-02
DAV: 4 -0.629721774054E+03 0.64633E-04 -0.43691E-04 4488 0.622E-02 0.218E-02
DAV: 5 -0.629721777047E+03 -0.29939E-05 -0.10854E-04 4328 0.262E-02 0.193E-02
DAV: 6 -0.629721775107E+03 0.19402E-05 -0.28255E-05 3104 0.137E-02
49 F= -.62972178E+03 E0= -.62970321E+03 d E =-.173789E-01
curvature: -3.23 expect dE=-0.129E+00 dE for cont linesearch -0.430E-05
trial: gam= 0.95363 g(F)= 0.401E-01 g(S)= 0.000E+00 ort = 0.681E-03 (trialstep = 0.631E+00)
search vector abs. value= 0.358E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629715865329E+03 0.59117E-02 -0.14069E+01 3840 0.879E+00 0.794E-01
DAV: 2 -0.629741480310E+03 -0.25615E-01 -0.29478E-01 4448 0.114E+00 0.429E-01
DAV: 3 -0.629739587192E+03 0.18931E-02 -0.52917E-03 4616 0.188E-01 0.270E-01
DAV: 4 -0.629738791822E+03 0.79537E-03 -0.53538E-03 4496 0.215E-01 0.767E-02
DAV: 5 -0.629738827709E+03 -0.35887E-04 -0.12754E-03 4456 0.903E-02 0.679E-02
DAV: 6 -0.629738806665E+03 0.21044E-04 -0.37104E-04 4456 0.494E-02 0.324E-02
DAV: 7 -0.629738799579E+03 0.70854E-05 -0.37029E-05 3344 0.170E-02
50 F= -.62973880E+03 E0= -.62972023E+03 d E =-.170245E-01
trial-energy change: -0.017024 1 .order -0.016919 -0.025703 -0.008134
step: 0.9085(harm= 0.9230) dis= 0.03050 next Energy= -629.740599 (dE=-0.188E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629736239689E+03 0.25670E-02 -0.27273E+00 3840 0.387E+00 0.350E-01
DAV: 2 -0.629741208940E+03 -0.49693E-02 -0.57208E-02 4440 0.504E-01 0.188E-01
DAV: 3 -0.629740841450E+03 0.36749E-03 -0.10336E-03 4616 0.830E-02 0.118E-01
DAV: 4 -0.629740685177E+03 0.15627E-03 -0.10273E-03 4496 0.944E-02 0.336E-02
DAV: 5 -0.629740692598E+03 -0.74209E-05 -0.24768E-04 4456 0.398E-02 0.299E-02
DAV: 6 -0.629740688463E+03 0.41343E-05 -0.72235E-05 4216 0.219E-02
51 F= -.62974069E+03 E0= -.62972212E+03 d E =-.189134E-01
curvature: -4.05 expect dE=-0.187E+00 dE for cont linesearch -0.286E-06
trial: gam= 1.17551 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.159E-03 (trialstep = 0.454E+00)
search vector abs. value= 0.542E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629739180275E+03 0.15123E-02 -0.10724E+01 3840 0.768E+00 0.679E-01
DAV: 2 -0.629758683889E+03 -0.19504E-01 -0.22231E-01 4424 0.994E-01 0.372E-01
DAV: 3 -0.629757368806E+03 0.13151E-02 -0.39570E-03 4600 0.160E-01 0.236E-01
DAV: 4 -0.629756812304E+03 0.55650E-03 -0.41061E-03 4480 0.188E-01 0.696E-02
DAV: 5 -0.629756830124E+03 -0.17820E-04 -0.95850E-04 4456 0.785E-02 0.594E-02
DAV: 6 -0.629756809265E+03 0.20859E-04 -0.33638E-04 4424 0.474E-02 0.257E-02
DAV: 7 -0.629756804228E+03 0.50377E-05 -0.33711E-05 3048 0.153E-02
52 F= -.62975680E+03 E0= -.62973824E+03 d E =-.161158E-01
trial-energy change: -0.016116 1 .order -0.015935 -0.021027 -0.010843
step: 0.8567(harm= 0.9377) dis= 0.03711 next Energy= -629.761737 (dE=-0.210E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629748819389E+03 0.79899E-02 -0.84277E+00 3840 0.681E+00 0.600E-01
DAV: 2 -0.629764124658E+03 -0.15305E-01 -0.17466E-01 4416 0.881E-01 0.330E-01
DAV: 3 -0.629763078645E+03 0.10460E-02 -0.31197E-03 4592 0.143E-01 0.209E-01
DAV: 4 -0.629762629363E+03 0.44928E-03 -0.32243E-03 4480 0.167E-01 0.616E-02
DAV: 5 -0.629762643978E+03 -0.14615E-04 -0.75879E-04 4472 0.699E-02 0.526E-02
DAV: 6 -0.629762627597E+03 0.16381E-04 -0.26398E-04 4392 0.420E-02 0.229E-02
DAV: 7 -0.629762623614E+03 0.39835E-05 -0.26008E-05 2848 0.136E-02
53 F= -.62976262E+03 E0= -.62974406E+03 d E =-.219352E-01
curvature: -5.33 expect dE=-0.232E+00 dE for cont linesearch -0.200E-03
trial: gam= 0.82154 g(F)= 0.434E-01 g(S)= 0.000E+00 ort = 0.450E-02 (trialstep = 0.535E+00)
search vector abs. value= 0.417E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629761183003E+03 0.14446E-02 -0.11557E+01 3840 0.801E+00 0.782E-01
DAV: 2 -0.629782412643E+03 -0.21230E-01 -0.24469E-01 4472 0.105E+00 0.393E-01
DAV: 3 -0.629780812584E+03 0.16001E-02 -0.46632E-03 4568 0.179E-01 0.245E-01
DAV: 4 -0.629780183173E+03 0.62941E-03 -0.45565E-03 4472 0.198E-01 0.743E-02
DAV: 5 -0.629780199310E+03 -0.16137E-04 -0.10411E-03 4424 0.832E-02 0.610E-02
DAV: 6 -0.629780183874E+03 0.15436E-04 -0.36488E-04 4416 0.483E-02 0.267E-02
DAV: 7 -0.629780179401E+03 0.44729E-05 -0.31549E-05 2896 0.152E-02
54 F= -.62978018E+03 E0= -.62976163E+03 d E =-.175558E-01
trial-energy change: -0.017556 1 .order -0.017385 -0.025190 -0.009579
step: 0.8322(harm= 0.8627) dis= 0.03918 next Energy= -629.782875 (dE=-0.203E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629777317882E+03 0.28660E-02 -0.35831E+00 3840 0.446E+00 0.437E-01
DAV: 2 -0.629783899261E+03 -0.65814E-02 -0.75920E-02 4464 0.585E-01 0.219E-01
DAV: 3 -0.629783404677E+03 0.49458E-03 -0.14513E-03 4568 0.100E-01 0.136E-01
DAV: 4 -0.629783209555E+03 0.19512E-03 -0.13988E-03 4472 0.110E-01 0.412E-02
DAV: 5 -0.629783215084E+03 -0.55297E-05 -0.32377E-04 4440 0.464E-02 0.338E-02
DAV: 6 -0.629783210398E+03 0.46865E-05 -0.11133E-04 4336 0.267E-02 0.149E-02
DAV: 7 -0.629783208987E+03 0.14112E-05 -0.95032E-06 2488 0.849E-03
55 F= -.62978321E+03 E0= -.62976468E+03 d E =-.205854E-01
curvature: -3.78 expect dE=-0.168E+00 dE for cont linesearch -0.335E-04
trial: gam= 1.11748 g(F)= 0.446E-01 g(S)= 0.000E+00 ort = 0.192E-02 (trialstep = 0.435E+00)
search vector abs. value= 0.569E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629782020596E+03 0.11898E-02 -0.10102E+01 3840 0.746E+00 0.690E-01
DAV: 2 -0.629800019948E+03 -0.17999E-01 -0.20797E-01 4448 0.964E-01 0.367E-01
DAV: 3 -0.629798632362E+03 0.13876E-02 -0.38572E-03 4576 0.163E-01 0.229E-01
DAV: 4 -0.629798112195E+03 0.52017E-03 -0.39723E-03 4440 0.183E-01 0.655E-02
DAV: 5 -0.629798131511E+03 -0.19316E-04 -0.94085E-04 4424 0.766E-02 0.575E-02
DAV: 6 -0.629798114777E+03 0.16734E-04 -0.28178E-04 4408 0.421E-02 0.267E-02
DAV: 7 -0.629798109861E+03 0.49165E-05 -0.26830E-05 2984 0.141E-02
56 F= -.62979811E+03 E0= -.62977958E+03 d E =-.149009E-01
trial-energy change: -0.014901 1 .order -0.014815 -0.020319 -0.009311
step: 0.7746(harm= 0.8028) dis= 0.04502 next Energy= -629.801787 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629792386851E+03 0.57279E-02 -0.61642E+00 3840 0.583E+00 0.539E-01
DAV: 2 -0.629803369326E+03 -0.10982E-01 -0.12698E-01 4440 0.754E-01 0.287E-01
DAV: 3 -0.629802525588E+03 0.84374E-03 -0.23675E-03 4592 0.127E-01 0.179E-01
DAV: 4 -0.629802208137E+03 0.31745E-03 -0.24143E-03 4448 0.143E-01 0.510E-02
DAV: 5 -0.629802220184E+03 -0.12047E-04 -0.57498E-04 4432 0.599E-02 0.449E-02
DAV: 6 -0.629802209956E+03 0.10227E-04 -0.17158E-04 4336 0.329E-02 0.209E-02
DAV: 7 -0.629802206887E+03 0.30692E-05 -0.16333E-05 2648 0.111E-02
57 F= -.62980221E+03 E0= -.62978367E+03 d E =-.189979E-01
curvature: -4.86 expect dE=-0.184E+00 dE for cont linesearch -0.393E-04
trial: gam= 0.81909 g(F)= 0.379E-01 g(S)= 0.000E+00 ort = 0.214E-02 (trialstep = 0.503E+00)
search vector abs. value= 0.423E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629801688830E+03 0.52113E-03 -0.92417E+00 3840 0.713E+00 0.679E-01
DAV: 2 -0.629818121487E+03 -0.16433E-01 -0.19104E-01 4464 0.929E-01 0.362E-01
DAV: 3 -0.629816862363E+03 0.12591E-02 -0.35859E-03 4552 0.158E-01 0.225E-01
DAV: 4 -0.629816410320E+03 0.45204E-03 -0.38146E-03 4464 0.180E-01 0.655E-02
DAV: 5 -0.629816418676E+03 -0.83562E-05 -0.87222E-04 4432 0.752E-02 0.569E-02
DAV: 6 -0.629816400919E+03 0.17757E-04 -0.30477E-04 4416 0.441E-02 0.249E-02
DAV: 7 -0.629816395581E+03 0.53376E-05 -0.27603E-05 3000 0.145E-02
58 F= -.62981640E+03 E0= -.62979786E+03 d E =-.141887E-01
trial-energy change: -0.014189 1 .order -0.014010 -0.019929 -0.008091
step: 0.8032(harm= 0.8466) dis= 0.03890 next Energy= -629.818849 (dE=-0.166E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629813959062E+03 0.24419E-02 -0.32973E+00 3840 0.426E+00 0.406E-01
DAV: 2 -0.629819822557E+03 -0.58635E-02 -0.68220E-02 4464 0.555E-01 0.216E-01
DAV: 3 -0.629819372080E+03 0.45048E-03 -0.12861E-03 4552 0.947E-02 0.134E-01
DAV: 4 -0.629819209729E+03 0.16235E-03 -0.13493E-03 4472 0.107E-01 0.389E-02
DAV: 5 -0.629819213263E+03 -0.35337E-05 -0.31268E-04 4432 0.450E-02 0.339E-02
DAV: 6 -0.629819206996E+03 0.62669E-05 -0.10710E-04 4328 0.262E-02 0.150E-02
DAV: 7 -0.629819205013E+03 0.19834E-05 -0.95015E-06 2440 0.870E-03
59 F= -.62981921E+03 E0= -.62980067E+03 d E =-.169981E-01
curvature: -4.45 expect dE=-0.167E+00 dE for cont linesearch -0.508E-04
trial: gam= 0.97336 g(F)= 0.376E-01 g(S)= 0.000E+00 ort = 0.220E-02 (trialstep = 0.538E+00)
search vector abs. value= 0.443E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629817460331E+03 0.17467E-02 -0.10390E+01 3840 0.756E+00 0.718E-01
DAV: 2 -0.629835704000E+03 -0.18244E-01 -0.21257E-01 4448 0.978E-01 0.392E-01
DAV: 3 -0.629834270902E+03 0.14331E-02 -0.40277E-03 4584 0.169E-01 0.242E-01
DAV: 4 -0.629833777965E+03 0.49294E-03 -0.43004E-03 4448 0.189E-01 0.703E-02
DAV: 5 -0.629833780765E+03 -0.28006E-05 -0.92179E-04 4432 0.795E-02 0.587E-02
DAV: 6 -0.629833767448E+03 0.13317E-04 -0.34814E-04 4432 0.475E-02 0.254E-02
DAV: 7 -0.629833762470E+03 0.49785E-05 -0.29874E-05 2944 0.154E-02
60 F= -.62983376E+03 E0= -.62981524E+03 d E =-.145575E-01
trial-energy change: -0.014557 1 .order -0.014380 -0.021399 -0.007360
step: 0.7915(harm= 0.8199) dis= 0.03912 next Energy= -629.835516 (dE=-0.163E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629832089468E+03 0.16780E-02 -0.23118E+00 3840 0.357E+00 0.339E-01
DAV: 2 -0.629836160439E+03 -0.40710E-02 -0.47465E-02 4448 0.462E-01 0.184E-01
DAV: 3 -0.629835842122E+03 0.31832E-03 -0.89795E-04 4568 0.797E-02 0.114E-01
DAV: 4 -0.629835732855E+03 0.10927E-03 -0.94607E-04 4456 0.888E-02 0.330E-02
DAV: 5 -0.629835734177E+03 -0.13227E-05 -0.20542E-04 4440 0.374E-02 0.277E-02
DAV: 6 -0.629835731178E+03 0.29991E-05 -0.75675E-05 4112 0.222E-02
61 F= -.62983573E+03 E0= -.62981722E+03 d E =-.165262E-01
curvature: -4.52 expect dE=-0.128E+00 dE for cont linesearch -0.158E-04
trial: gam= 0.77242 g(F)= 0.283E-01 g(S)= 0.000E+00 ort = 0.124E-02 (trialstep = 0.589E+00)
search vector abs. value= 0.294E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629834741411E+03 0.99277E-03 -0.81916E+00 3840 0.669E+00 0.624E-01
DAV: 2 -0.629848973354E+03 -0.14232E-01 -0.16735E-01 4456 0.866E-01 0.347E-01
DAV: 3 -0.629847764361E+03 0.12090E-02 -0.31433E-03 4600 0.150E-01 0.214E-01
DAV: 4 -0.629847368386E+03 0.39598E-03 -0.35478E-03 4448 0.168E-01 0.620E-02
DAV: 5 -0.629847370326E+03 -0.19400E-05 -0.76289E-04 4432 0.705E-02 0.516E-02
DAV: 6 -0.629847359818E+03 0.10508E-04 -0.27135E-04 4424 0.422E-02 0.228E-02
DAV: 7 -0.629847356190E+03 0.36281E-05 -0.23775E-05 2864 0.134E-02
62 F= -.62984736E+03 E0= -.62982883E+03 d E =-.116250E-01
trial-energy change: -0.011625 1 .order -0.011467 -0.017226 -0.005708
step: 0.8494(harm= 0.8803) dis= 0.03471 next Energy= -629.848634 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629846388102E+03 0.97172E-03 -0.16090E+00 3840 0.296E+00 0.276E-01
DAV: 2 -0.629849176966E+03 -0.27889E-02 -0.32890E-02 4456 0.384E-01 0.154E-01
DAV: 3 -0.629848937491E+03 0.23948E-03 -0.62377E-04 4600 0.664E-02 0.945E-02
DAV: 4 -0.629848858878E+03 0.78613E-04 -0.69169E-04 4448 0.742E-02 0.272E-02
DAV: 5 -0.629848859753E+03 -0.87559E-06 -0.15006E-04 4416 0.312E-02 0.229E-02
DAV: 6 -0.629848857600E+03 0.21532E-05 -0.52080E-05 3848 0.186E-02
63 F= -.62984886E+03 E0= -.62983032E+03 d E =-.131264E-01
curvature: -4.38 expect dE=-0.125E+00 dE for cont linesearch -0.282E-04
trial: gam= 0.94955 g(F)= 0.285E-01 g(S)= 0.000E+00 ort = 0.138E-02 (trialstep = 0.636E+00)
search vector abs. value= 0.297E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629845727202E+03 0.31326E-02 -0.96627E+00 3840 0.728E+00 0.696E-01
DAV: 2 -0.629862503251E+03 -0.16776E-01 -0.19733E-01 4448 0.947E-01 0.374E-01
DAV: 3 -0.629861107084E+03 0.13962E-02 -0.39650E-03 4584 0.164E-01 0.229E-01
DAV: 4 -0.629860580760E+03 0.52632E-03 -0.35856E-03 4480 0.172E-01 0.621E-02
DAV: 5 -0.629860602730E+03 -0.21970E-04 -0.84309E-04 4448 0.743E-02 0.525E-02
DAV: 6 -0.629860590585E+03 0.12145E-04 -0.27336E-04 4416 0.421E-02 0.256E-02
DAV: 7 -0.629860584959E+03 0.56258E-05 -0.22712E-05 2904 0.142E-02
64 F= -.62986058E+03 E0= -.62984205E+03 d E =-.117274E-01
trial-energy change: -0.011727 1 .order -0.011638 -0.018949 -0.004328
step: 0.8161(harm= 0.8245) dis= 0.03545 next Energy= -629.861199 (dE=-0.123E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629860081604E+03 0.50898E-03 -0.77400E-01 3840 0.206E+00 0.197E-01
DAV: 2 -0.629861424707E+03 -0.13431E-02 -0.15863E-02 4448 0.269E-01 0.105E-01
DAV: 3 -0.629861312037E+03 0.11267E-03 -0.32576E-04 4584 0.469E-02 0.643E-02
DAV: 4 -0.629861268405E+03 0.43631E-04 -0.27974E-04 4480 0.486E-02 0.174E-02
DAV: 5 -0.629861270717E+03 -0.23114E-05 -0.68566E-05 4248 0.212E-02
65 F= -.62986127E+03 E0= -.62984273E+03 d E =-.124131E-01
curvature: -4.10 expect dE=-0.115E+00 dE for cont linesearch -0.443E-05
trial: gam= 1.01119 g(F)= 0.281E-01 g(S)= 0.000E+00 ort = 0.566E-03 (trialstep = 0.600E+00)
search vector abs. value= 0.332E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629856295814E+03 0.49726E-02 -0.97572E+00 3840 0.732E+00 0.690E-01
DAV: 2 -0.629873520428E+03 -0.17225E-01 -0.19928E-01 4424 0.948E-01 0.373E-01
DAV: 3 -0.629872109365E+03 0.14111E-02 -0.37983E-03 4600 0.165E-01 0.228E-01
DAV: 4 -0.629871571104E+03 0.53826E-03 -0.35608E-03 4464 0.174E-01 0.600E-02
DAV: 5 -0.629871598855E+03 -0.27752E-04 -0.89065E-04 4472 0.761E-02 0.534E-02
DAV: 6 -0.629871586137E+03 0.12718E-04 -0.23911E-04 4416 0.395E-02 0.275E-02
DAV: 7 -0.629871580302E+03 0.58349E-05 -0.20130E-05 2920 0.135E-02
66 F= -.62987158E+03 E0= -.62985305E+03 d E =-.103096E-01
trial-energy change: -0.010310 1 .order -0.010240 -0.017188 -0.003293
step: 0.7366(harm= 0.7416) dis= 0.03597 next Energy= -629.871957 (dE=-0.107E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629871212818E+03 0.37332E-03 -0.51140E-01 3856 0.168E+00 0.158E-01
DAV: 2 -0.629872116369E+03 -0.90355E-03 -0.10515E-02 4424 0.218E-01 0.850E-02
DAV: 3 -0.629872040868E+03 0.75502E-04 -0.20717E-04 4600 0.382E-02 0.519E-02
DAV: 4 -0.629872010685E+03 0.30183E-04 -0.18183E-04 4480 0.397E-02 0.137E-02
DAV: 5 -0.629872012415E+03 -0.17303E-05 -0.46876E-05 3712 0.177E-02
67 F= -.62987201E+03 E0= -.62985349E+03 d E =-.107417E-01
curvature: -4.30 expect dE=-0.886E-01 dE for cont linesearch -0.288E-05
trial: gam= 0.69367 g(F)= 0.206E-01 g(S)= 0.000E+00 ort = 0.472E-03 (trialstep = 0.627E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629871216511E+03 0.79417E-03 -0.55931E+00 3840 0.553E+00 0.561E-01
DAV: 2 -0.629881135637E+03 -0.99191E-02 -0.11627E-01 4400 0.726E-01 0.292E-01
DAV: 3 -0.629880216610E+03 0.91903E-03 -0.23249E-03 4592 0.133E-01 0.176E-01
DAV: 4 -0.629879942254E+03 0.27436E-03 -0.23656E-03 4440 0.135E-01 0.504E-02
DAV: 5 -0.629879947170E+03 -0.49158E-05 -0.49305E-04 4392 0.583E-02 0.419E-02
DAV: 6 -0.629879946140E+03 0.10296E-05 -0.17452E-04 4456 0.336E-02 0.196E-02
DAV: 7 -0.629879942653E+03 0.34866E-05 -0.15260E-05 2568 0.121E-02
68 F= -.62987994E+03 E0= -.62986143E+03 d E =-.793024E-02
trial-energy change: -0.007930 1 .order -0.007806 -0.013140 -0.002471
step: 0.7607(harm= 0.7721) dis= 0.02856 next Energy= -629.880207 (dE=-0.820E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629879855334E+03 0.90806E-04 -0.25552E-01 3872 0.118E+00 0.121E-01
DAV: 2 -0.629880308315E+03 -0.45298E-03 -0.53465E-03 4392 0.156E-01 0.620E-02
DAV: 3 -0.629880267035E+03 0.41280E-04 -0.11233E-04 4592 0.288E-02 0.373E-02
DAV: 4 -0.629880254453E+03 0.12582E-04 -0.10169E-04 4472 0.284E-02 0.106E-02
DAV: 5 -0.629880254924E+03 -0.47116E-06 -0.20568E-05 2592 0.122E-02
69 F= -.62988025E+03 E0= -.62986175E+03 d E =-.824251E-02
curvature: -3.32 expect dE=-0.547E-01 dE for cont linesearch -0.111E-05
trial: gam= 0.79729 g(F)= 0.165E-01 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.654E+00)
search vector abs. value= 0.132E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629880245640E+03 0.88125E-05 -0.42164E+00 3840 0.482E+00 0.471E-01
DAV: 2 -0.629887807491E+03 -0.75619E-02 -0.88446E-02 4456 0.634E-01 0.260E-01
DAV: 3 -0.629887118741E+03 0.68875E-03 -0.16452E-03 4608 0.112E-01 0.159E-01
DAV: 4 -0.629886916042E+03 0.20270E-03 -0.21279E-03 4472 0.130E-01 0.495E-02
DAV: 5 -0.629886906863E+03 0.91787E-05 -0.43515E-04 4376 0.550E-02 0.419E-02
DAV: 6 -0.629886900180E+03 0.66831E-05 -0.16036E-04 4424 0.320E-02 0.179E-02
DAV: 7 -0.629886897725E+03 0.24544E-05 -0.14925E-05 2592 0.102E-02
70 F= -.62988690E+03 E0= -.62986839E+03 d E =-.664280E-02
trial-energy change: -0.006643 1 .order -0.006533 -0.010904 -0.002163
step: 0.8018(harm= 0.8154) dis= 0.02562 next Energy= -629.887144 (dE=-0.689E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629886835763E+03 0.64417E-04 -0.21713E-01 3856 0.109E+00 0.108E-01
DAV: 2 -0.629887227873E+03 -0.39211E-03 -0.45901E-03 4456 0.145E-01 0.590E-02
DAV: 3 -0.629887192019E+03 0.35854E-04 -0.86322E-05 4608 0.256E-02 0.360E-02
DAV: 4 -0.629887181398E+03 0.10621E-04 -0.10555E-04 4472 0.290E-02 0.108E-02
DAV: 5 -0.629887181028E+03 0.36941E-06 -0.20913E-05 2624 0.124E-02
71 F= -.62988718E+03 E0= -.62986867E+03 d E =-.692610E-02
curvature: -3.21 expect dE=-0.443E-01 dE for cont linesearch -0.597E-06
trial: gam= 0.84758 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.683E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629886630458E+03 0.55094E-03 -0.41006E+00 3840 0.476E+00 0.471E-01
DAV: 2 -0.629894071223E+03 -0.74408E-02 -0.86597E-02 4440 0.628E-01 0.249E-01
DAV: 3 -0.629893406471E+03 0.66475E-03 -0.16463E-03 4608 0.113E-01 0.153E-01
DAV: 4 -0.629893194885E+03 0.21159E-03 -0.19171E-03 4464 0.126E-01 0.468E-02
DAV: 5 -0.629893194074E+03 0.81085E-06 -0.41258E-04 4408 0.534E-02 0.392E-02
DAV: 6 -0.629893188553E+03 0.55210E-05 -0.16372E-04 4368 0.332E-02 0.167E-02
DAV: 7 -0.629893186940E+03 0.16129E-05 -0.13999E-05 2576 0.103E-02
72 F= -.62989319E+03 E0= -.62987468E+03 d E =-.600591E-02
trial-energy change: -0.006006 1 .order -0.005886 -0.009534 -0.002238
step: 0.8695(harm= 0.8929) dis= 0.02328 next Energy= -629.893494 (dE=-0.631E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629893061192E+03 0.12736E-03 -0.30512E-01 3840 0.130E+00 0.130E-01
DAV: 2 -0.629893614768E+03 -0.55358E-03 -0.64677E-03 4440 0.172E-01 0.675E-02
DAV: 3 -0.629893565440E+03 0.49328E-04 -0.12577E-04 4608 0.310E-02 0.414E-02
DAV: 4 -0.629893549432E+03 0.16008E-04 -0.13664E-04 4472 0.339E-02 0.124E-02
DAV: 5 -0.629893549547E+03 -0.11456E-06 -0.28579E-05 2760 0.144E-02
73 F= -.62989355E+03 E0= -.62987505E+03 d E =-.636852E-02
curvature: -3.44 expect dE=-0.548E-01 dE for cont linesearch -0.103E-05
trial: gam= 1.15043 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.489E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629894593711E+03 -0.10443E-02 -0.30701E+00 3840 0.411E+00 0.385E-01
DAV: 2 -0.629900004749E+03 -0.54110E-02 -0.62558E-02 4400 0.529E-01 0.206E-01
DAV: 3 -0.629899591545E+03 0.41320E-03 -0.11943E-03 4608 0.884E-02 0.126E-01
DAV: 4 -0.629899443471E+03 0.14807E-03 -0.10727E-03 4440 0.942E-02 0.331E-02
DAV: 5 -0.629899453295E+03 -0.98246E-05 -0.25364E-04 4392 0.397E-02 0.283E-02
DAV: 6 -0.629899449727E+03 0.35685E-05 -0.78044E-05 4320 0.228E-02
74 F= -.62989945E+03 E0= -.62988095E+03 d E =-.590018E-02
trial-energy change: -0.005900 1 .order -0.005833 -0.007890 -0.003776
step: 0.8712(harm= 0.9379) dis= 0.02688 next Energy= -629.900957 (dE=-0.741E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629898129398E+03 0.13239E-02 -0.18762E+00 3840 0.321E+00 0.304E-01
DAV: 2 -0.629901455971E+03 -0.33266E-02 -0.38341E-02 4400 0.414E-01 0.161E-01
DAV: 3 -0.629901208074E+03 0.24790E-03 -0.73001E-04 4608 0.688E-02 0.983E-02
DAV: 4 -0.629901119053E+03 0.89021E-04 -0.62538E-04 4440 0.721E-02 0.249E-02
DAV: 5 -0.629901126064E+03 -0.70118E-05 -0.15264E-04 4392 0.307E-02 0.215E-02
DAV: 6 -0.629901124035E+03 0.20299E-05 -0.42680E-05 3872 0.169E-02
75 F= -.62990112E+03 E0= -.62988262E+03 d E =-.757449E-02
curvature: -4.56 expect dE=-0.651E-01 dE for cont linesearch -0.276E-04
trial: gam= 0.86822 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.986E-03 (trialstep = 0.565E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629901018358E+03 0.10771E-03 -0.35207E+00 3840 0.441E+00 0.427E-01
DAV: 2 -0.629907425288E+03 -0.64069E-02 -0.74037E-02 4392 0.577E-01 0.225E-01
DAV: 3 -0.629906907074E+03 0.51821E-03 -0.14286E-03 4616 0.104E-01 0.138E-01
DAV: 4 -0.629906725295E+03 0.18178E-03 -0.13938E-03 4480 0.110E-01 0.390E-02
DAV: 5 -0.629906735175E+03 -0.98807E-05 -0.35294E-04 4464 0.480E-02 0.348E-02
DAV: 6 -0.629906730932E+03 0.42434E-05 -0.89373E-05 4392 0.234E-02
76 F= -.62990673E+03 E0= -.62988822E+03 d E =-.560690E-02
trial-energy change: -0.005607 1 .order -0.005554 -0.008553 -0.002555
step: 0.7899(harm= 0.8064) dis= 0.02138 next Energy= -629.907241 (dE=-0.612E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629906407802E+03 0.32737E-03 -0.55565E-01 3840 0.175E+00 0.175E-01
DAV: 2 -0.629907432266E+03 -0.10245E-02 -0.11777E-02 4400 0.230E-01 0.891E-02
DAV: 3 -0.629907353237E+03 0.79029E-04 -0.22581E-04 4616 0.417E-02 0.542E-02
DAV: 4 -0.629907326484E+03 0.26753E-04 -0.21350E-04 4496 0.443E-02 0.152E-02
DAV: 5 -0.629907328391E+03 -0.19068E-05 -0.57745E-05 4136 0.194E-02
77 F= -.62990733E+03 E0= -.62988882E+03 d E =-.620436E-02
curvature: -3.64 expect dE=-0.461E-01 dE for cont linesearch -0.984E-05
trial: gam= 0.94241 g(F)= 0.127E-01 g(S)= 0.000E+00 ort = 0.609E-03 (trialstep = 0.610E+00)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629905713830E+03 0.16127E-02 -0.41352E+00 3840 0.477E+00 0.451E-01
DAV: 2 -0.629913307105E+03 -0.75933E-02 -0.87291E-02 4400 0.622E-01 0.244E-01
DAV: 3 -0.629912710580E+03 0.59652E-03 -0.16082E-03 4568 0.109E-01 0.150E-01
DAV: 4 -0.629912526458E+03 0.18412E-03 -0.18747E-03 4440 0.124E-01 0.477E-02
DAV: 5 -0.629912525058E+03 0.14003E-05 -0.39900E-04 4400 0.519E-02 0.393E-02
DAV: 6 -0.629912519973E+03 0.50853E-05 -0.14821E-04 4408 0.307E-02 0.161E-02
DAV: 7 -0.629912518271E+03 0.17012E-05 -0.12777E-05 2560 0.951E-03
78 F= -.62991252E+03 E0= -.62989402E+03 d E =-.518988E-02
trial-energy change: -0.005190 1 .order -0.005114 -0.008091 -0.002137
step: 0.8092(harm= 0.8293) dis= 0.01956 next Energy= -629.912869 (dE=-0.554E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629912222432E+03 0.29754E-03 -0.43995E-01 3840 0.156E+00 0.147E-01
DAV: 2 -0.629913028892E+03 -0.80646E-03 -0.92850E-03 4392 0.203E-01 0.792E-02
DAV: 3 -0.629912964880E+03 0.64013E-04 -0.17285E-04 4592 0.353E-02 0.486E-02
DAV: 4 -0.629912944515E+03 0.20364E-04 -0.19001E-04 4448 0.395E-02 0.149E-02
DAV: 5 -0.629912944739E+03 -0.22351E-06 -0.40782E-05 3504 0.167E-02
79 F= -.62991294E+03 E0= -.62989445E+03 d E =-.561635E-02
curvature: -4.20 expect dE=-0.528E-01 dE for cont linesearch -0.550E-05
trial: gam= 0.96087 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.421E-03 (trialstep = 0.636E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629910872931E+03 0.20716E-02 -0.45965E+00 3840 0.502E+00 0.457E-01
DAV: 2 -0.629919305190E+03 -0.84323E-02 -0.96375E-02 4368 0.650E-01 0.253E-01
DAV: 3 -0.629918724892E+03 0.58030E-03 -0.17382E-03 4600 0.110E-01 0.159E-01
DAV: 4 -0.629918538376E+03 0.18652E-03 -0.21381E-03 4432 0.133E-01 0.520E-02
DAV: 5 -0.629918533781E+03 0.45946E-05 -0.44260E-04 4360 0.540E-02 0.440E-02
DAV: 6 -0.629918522255E+03 0.11526E-04 -0.18212E-04 4416 0.346E-02 0.173E-02
DAV: 7 -0.629918520882E+03 0.13733E-05 -0.16803E-05 2560 0.104E-02
80 F= -.62991852E+03 E0= -.62990006E+03 d E =-.557614E-02
trial-energy change: -0.005576 1 .order -0.005519 -0.008249 -0.002789
step: 0.9339(harm= 0.9611) dis= 0.02154 next Energy= -629.919179 (dE=-0.623E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629917603890E+03 0.91836E-03 -0.10084E+00 3840 0.235E+00 0.214E-01
DAV: 2 -0.629919452669E+03 -0.18488E-02 -0.21131E-02 4376 0.305E-01 0.118E-01
DAV: 3 -0.629919323980E+03 0.12869E-03 -0.38036E-04 4600 0.513E-02 0.744E-02
DAV: 4 -0.629919281443E+03 0.42537E-04 -0.45572E-04 4440 0.614E-02 0.236E-02
DAV: 5 -0.629919281184E+03 0.25956E-06 -0.96307E-05 4240 0.251E-02
81 F= -.62991928E+03 E0= -.62990084E+03 d E =-.633644E-02
curvature: -5.10 expect dE=-0.671E-01 dE for cont linesearch -0.519E-05
trial: gam= 1.03520 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.376E-03 (trialstep = 0.593E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629915767611E+03 0.35138E-02 -0.49675E+00 3840 0.522E+00 0.493E-01
DAV: 2 -0.629925079843E+03 -0.93122E-02 -0.10558E-01 4368 0.680E-01 0.260E-01
DAV: 3 -0.629924449108E+03 0.63074E-03 -0.18512E-03 4608 0.113E-01 0.165E-01
DAV: 4 -0.629924238061E+03 0.21105E-03 -0.22554E-03 4456 0.140E-01 0.522E-02
DAV: 5 -0.629924240302E+03 -0.22403E-05 -0.51263E-04 4344 0.571E-02 0.459E-02
DAV: 6 -0.629924226671E+03 0.13631E-04 -0.16725E-04 4424 0.333E-02 0.197E-02
DAV: 7 -0.629924224972E+03 0.16992E-05 -0.18090E-05 2632 0.109E-02
82 F= -.62992422E+03 E0= -.62990580E+03 d E =-.494379E-02
trial-energy change: -0.004944 1 .order -0.004873 -0.008044 -0.001701
step: 0.7403(harm= 0.7526) dis= 0.01784 next Energy= -629.924436 (dE=-0.516E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629923944249E+03 0.28242E-03 -0.30485E-01 3856 0.129E+00 0.121E-01
DAV: 2 -0.629924516735E+03 -0.57249E-03 -0.64747E-03 4360 0.169E-01 0.644E-02
DAV: 3 -0.629924476448E+03 0.40287E-04 -0.11077E-04 4608 0.278E-02 0.407E-02
DAV: 4 -0.629924462700E+03 0.13748E-04 -0.13565E-04 4456 0.342E-02 0.123E-02
DAV: 5 -0.629924463013E+03 -0.31268E-06 -0.30829E-05 3008 0.142E-02
83 F= -.62992446E+03 E0= -.62990604E+03 d E =-.518183E-02
curvature: -4.48 expect dE=-0.520E-01 dE for cont linesearch -0.221E-07
trial: gam= 0.91501 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.283E-04 (trialstep = 0.623E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629920819214E+03 0.36435E-02 -0.49859E+00 3840 0.523E+00 0.484E-01
DAV: 2 -0.629930138881E+03 -0.93197E-02 -0.10513E-01 4392 0.679E-01 0.257E-01
DAV: 3 -0.629929548293E+03 0.59059E-03 -0.19536E-03 4584 0.112E-01 0.162E-01
DAV: 4 -0.629929347778E+03 0.20051E-03 -0.19629E-03 4432 0.129E-01 0.505E-02
DAV: 5 -0.629929352683E+03 -0.49044E-05 -0.43113E-04 4416 0.532E-02 0.418E-02
DAV: 6 -0.629929344784E+03 0.78988E-05 -0.17814E-04 4440 0.348E-02 0.173E-02
DAV: 7 -0.629929343253E+03 0.15312E-05 -0.16764E-05 2584 0.110E-02
84 F= -.62992934E+03 E0= -.62991089E+03 d E =-.488024E-02
trial-energy change: -0.004880 1 .order -0.004735 -0.007250 -0.002220
step: 0.8452(harm= 0.8976) dis= 0.01795 next Energy= -629.929746 (dE=-0.528E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629928775649E+03 0.56914E-03 -0.63696E-01 3840 0.187E+00 0.173E-01
DAV: 2 -0.629929965102E+03 -0.11895E-02 -0.13422E-02 4392 0.243E-01 0.915E-02
DAV: 3 -0.629929889501E+03 0.75601E-04 -0.25023E-04 4584 0.400E-02 0.575E-02
DAV: 4 -0.629929863237E+03 0.26263E-04 -0.23967E-04 4432 0.450E-02 0.174E-02
DAV: 5 -0.629929864402E+03 -0.11653E-05 -0.53835E-05 3976 0.188E-02
85 F= -.62992986E+03 E0= -.62991141E+03 d E =-.540139E-02
curvature: -5.48 expect dE=-0.520E-01 dE for cont linesearch -0.211E-04
trial: gam= 0.73975 g(F)= 0.949E-02 g(S)= 0.000E+00 ort = 0.753E-03 (trialstep = 0.667E+00)
search vector abs. value= 0.914E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629927800140E+03 0.20631E-02 -0.35192E+00 3840 0.440E+00 0.430E-01
DAV: 2 -0.629934497322E+03 -0.66972E-02 -0.76412E-02 4368 0.580E-01 0.223E-01
DAV: 3 -0.629933995616E+03 0.50171E-03 -0.13793E-03 4528 0.101E-01 0.138E-01
DAV: 4 -0.629933850590E+03 0.14503E-03 -0.16515E-03 4504 0.116E-01 0.449E-02
DAV: 5 -0.629933849908E+03 0.68113E-06 -0.35923E-04 4392 0.485E-02 0.374E-02
DAV: 6 -0.629933845329E+03 0.45791E-05 -0.12192E-04 4400 0.273E-02 0.154E-02
DAV: 7 -0.629933843869E+03 0.14601E-05 -0.10465E-05 2552 0.868E-03
86 F= -.62993384E+03 E0= -.62991542E+03 d E =-.397947E-02
trial-energy change: -0.003979 1 .order -0.003922 -0.006701 -0.001142
step: 0.7949(harm= 0.8044) dis= 0.01359 next Energy= -629.933953 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629933758218E+03 0.87111E-04 -0.12914E-01 3864 0.844E-01 0.826E-02
DAV: 2 -0.629934004051E+03 -0.24583E-03 -0.28143E-03 4368 0.111E-01 0.426E-02
DAV: 3 -0.629933985194E+03 0.18856E-04 -0.51369E-05 4368 0.192E-02 0.262E-02
DAV: 4 -0.629933979511E+03 0.56838E-05 -0.58324E-05 4288 0.220E-02
87 F= -.62993398E+03 E0= -.62991557E+03 d E =-.411511E-02
curvature: -3.64 expect dE=-0.328E-01 dE for cont linesearch -0.579E-05
trial: gam= 1.03163 g(F)= 0.901E-02 g(S)= 0.000E+00 ort =-0.381E-03 (trialstep = 0.600E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629932505080E+03 0.14801E-02 -0.30324E+00 3840 0.409E+00 0.388E-01
DAV: 2 -0.629938200764E+03 -0.56957E-02 -0.64587E-02 4384 0.533E-01 0.212E-01
DAV: 3 -0.629937823197E+03 0.37757E-03 -0.12095E-03 4600 0.939E-02 0.133E-01
DAV: 4 -0.629937723314E+03 0.99882E-04 -0.14285E-03 4440 0.107E-01 0.446E-02
DAV: 5 -0.629937716896E+03 0.64188E-05 -0.28974E-04 4416 0.451E-02 0.354E-02
DAV: 6 -0.629937713322E+03 0.35739E-05 -0.13337E-04 4424 0.294E-02 0.137E-02
DAV: 7 -0.629937712462E+03 0.86020E-06 -0.11118E-05 2560 0.900E-03
88 F= -.62993771E+03 E0= -.62991929E+03 d E =-.373295E-02
trial-energy change: -0.003733 1 .order -0.003494 -0.005174 -0.001814
step: 0.8062(harm= 0.9243) dis= 0.01567 next Energy= -629.938033 (dE=-0.405E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629937533687E+03 0.17964E-03 -0.35773E-01 3840 0.141E+00 0.133E-01
DAV: 2 -0.629938207267E+03 -0.67358E-03 -0.76295E-03 4376 0.183E-01 0.721E-02
DAV: 3 -0.629938162954E+03 0.44312E-04 -0.14268E-04 4600 0.320E-02 0.454E-02
DAV: 4 -0.629938150762E+03 0.12192E-04 -0.16018E-04 4448 0.359E-02 0.147E-02
DAV: 5 -0.629938150303E+03 0.45854E-06 -0.32305E-05 3184 0.153E-02
89 F= -.62993815E+03 E0= -.62991972E+03 d E =-.417079E-02
curvature: -4.90 expect dE=-0.378E-01 dE for cont linesearch -0.367E-04
trial: gam= 0.72946 g(F)= 0.771E-02 g(S)= 0.000E+00 ort = 0.889E-03 (trialstep = 0.641E+00)
search vector abs. value= 0.651E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629937525358E+03 0.62540E-03 -0.23427E+00 3840 0.360E+00 0.378E-01
DAV: 2 -0.629941955059E+03 -0.44297E-02 -0.50912E-02 4384 0.475E-01 0.181E-01
DAV: 3 -0.629941619161E+03 0.33590E-03 -0.97022E-04 4624 0.823E-02 0.112E-01
DAV: 4 -0.629941519069E+03 0.10009E-03 -0.98098E-04 4448 0.894E-02 0.341E-02
DAV: 5 -0.629941521940E+03 -0.28707E-05 -0.21426E-04 4376 0.376E-02 0.282E-02
DAV: 6 -0.629941520725E+03 0.12151E-05 -0.80384E-05 4280 0.227E-02
90 F= -.62994152E+03 E0= -.62992305E+03 d E =-.337042E-02
trial-energy change: -0.003370 1 .order -0.003278 -0.005360 -0.001196
step: 0.7992(harm= 0.8255) dis= 0.01252 next Energy= -629.941669 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629941456663E+03 0.65277E-04 -0.14254E-01 3840 0.889E-01 0.970E-02
DAV: 2 -0.629941732302E+03 -0.27564E-03 -0.31194E-03 4392 0.117E-01 0.444E-02
DAV: 3 -0.629941713797E+03 0.18505E-04 -0.58058E-05 4608 0.200E-02 0.273E-02
DAV: 4 -0.629941709044E+03 0.47526E-05 -0.52689E-05 4312 0.208E-02
91 F= -.62994171E+03 E0= -.62992323E+03 d E =-.355874E-02
curvature: -3.15 expect dE=-0.236E-01 dE for cont linesearch -0.249E-06
trial: gam= 1.07832 g(F)= 0.748E-02 g(S)= 0.000E+00 ort =-0.717E-04 (trialstep = 0.528E+00)
search vector abs. value= 0.831E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629941376661E+03 0.33714E-03 -0.20250E+00 3840 0.334E+00 0.308E-01
DAV: 2 -0.629945131071E+03 -0.37544E-02 -0.42343E-02 4352 0.429E-01 0.164E-01
DAV: 3 -0.629944890342E+03 0.24073E-03 -0.75024E-04 4608 0.711E-02 0.104E-01
DAV: 4 -0.629944814161E+03 0.76181E-04 -0.85239E-04 4456 0.860E-02 0.320E-02
DAV: 5 -0.629944817675E+03 -0.35146E-05 -0.20295E-04 4392 0.350E-02 0.283E-02
DAV: 6 -0.629944812710E+03 0.49657E-05 -0.59029E-05 4096 0.193E-02
92 F= -.62994481E+03 E0= -.62992633E+03 d E =-.310367E-02
trial-energy change: -0.003104 1 .order -0.002981 -0.003905 -0.002056
step: 0.8800(harm= 1.1144) dis= 0.01577 next Energy= -629.945536 (dE=-0.383E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629944180239E+03 0.63744E-03 -0.90265E-01 3840 0.223E+00 0.207E-01
DAV: 2 -0.629945874080E+03 -0.16938E-02 -0.18984E-02 4352 0.288E-01 0.110E-01
DAV: 3 -0.629945769024E+03 0.10506E-03 -0.32941E-04 4608 0.473E-02 0.691E-02
DAV: 4 -0.629945736724E+03 0.32300E-04 -0.37194E-04 4456 0.569E-02 0.208E-02
DAV: 5 -0.629945738528E+03 -0.18034E-05 -0.90222E-05 4232 0.233E-02
93 F= -.62994574E+03 E0= -.62992726E+03 d E =-.402948E-02
curvature: -5.26 expect dE=-0.394E-01 dE for cont linesearch -0.871E-04
trial: gam= 0.81086 g(F)= 0.749E-02 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.598E+00)
search vector abs. value= 0.640E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629945547885E+03 0.18884E-03 -0.19754E+00 3840 0.332E+00 0.321E-01
DAV: 2 -0.629949441562E+03 -0.38937E-02 -0.43686E-02 4384 0.439E-01 0.169E-01
DAV: 3 -0.629949178196E+03 0.26337E-03 -0.76388E-04 4608 0.755E-02 0.106E-01
DAV: 4 -0.629949109210E+03 0.68986E-04 -0.98377E-04 4504 0.901E-02 0.364E-02
DAV: 5 -0.629949105110E+03 0.40999E-05 -0.20546E-04 4368 0.375E-02 0.300E-02
DAV: 6 -0.629949101658E+03 0.34512E-05 -0.83588E-05 4264 0.229E-02
94 F= -.62994910E+03 E0= -.62993062E+03 d E =-.336313E-02
trial-energy change: -0.003363 1 .order -0.003286 -0.005052 -0.001520
step: 0.8166(harm= 0.8556) dis= 0.01319 next Energy= -629.949383 (dE=-0.364E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629948970465E+03 0.13464E-03 -0.26431E-01 3840 0.121E+00 0.119E-01
DAV: 2 -0.629949500072E+03 -0.52961E-03 -0.58723E-03 4384 0.161E-01 0.617E-02
DAV: 3 -0.629949466540E+03 0.33532E-04 -0.99710E-05 4608 0.272E-02 0.385E-02