Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
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 C H Cl
POSCAR found : 5 types and 80 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 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.178428109792E+04 0.17843E+04 -0.10428E+05 1624 0.101E+03
DAV: 2 -0.149903418297E+03 -0.19342E+04 -0.18481E+04 2076 0.239E+02
DAV: 3 -0.438989309619E+03 -0.28909E+03 -0.28480E+03 1808 0.978E+01
DAV: 4 -0.451928943270E+03 -0.12940E+02 -0.12878E+02 1872 0.226E+01
DAV: 5 -0.452446347663E+03 -0.51740E+00 -0.51713E+00 2064 0.402E+00 0.416E+01
DAV: 6 -0.418748439612E+03 0.33698E+02 -0.12874E+02 1984 0.299E+01 0.252E+01
DAV: 7 -0.418714001624E+03 0.34438E-01 -0.22167E+01 1688 0.982E+00 0.115E+01
DAV: 8 -0.418004113148E+03 0.70989E+00 -0.34608E+00 1872 0.538E+00 0.577E+00
DAV: 9 -0.417870585037E+03 0.13353E+00 -0.18040E+00 1840 0.310E+00 0.258E+00
DAV: 10 -0.417726693771E+03 0.14389E+00 -0.33757E-01 1848 0.182E+00 0.106E+00
DAV: 11 -0.417722995287E+03 0.36985E-02 -0.12476E-01 1840 0.108E+00 0.776E-01
DAV: 12 -0.417726786968E+03 -0.37917E-02 -0.51200E-02 1784 0.485E-01 0.475E-01
DAV: 13 -0.417727219961E+03 -0.43299E-03 -0.82107E-03 2120 0.309E-01 0.257E-01
DAV: 14 -0.417729552337E+03 -0.23324E-02 -0.78597E-03 1840 0.229E-01 0.154E-01
DAV: 15 -0.417730201901E+03 -0.64956E-03 -0.15450E-03 1928 0.111E-01 0.819E-02
DAV: 16 -0.417731581295E+03 -0.13794E-02 -0.15195E-03 1824 0.102E-01 0.607E-02
DAV: 17 -0.417732939694E+03 -0.13584E-02 -0.57000E-04 2208 0.635E-02 0.650E-02
DAV: 18 -0.417733986347E+03 -0.10467E-02 -0.48666E-04 2200 0.710E-02 0.288E-02
DAV: 19 -0.417734656789E+03 -0.67044E-03 -0.25701E-04 1824 0.372E-02 0.257E-02
DAV: 20 -0.417735580941E+03 -0.92415E-03 -0.85791E-05 1720 0.223E-02 0.195E-02
DAV: 21 -0.417736036199E+03 -0.45526E-03 -0.11362E-04 1840 0.295E-02 0.976E-03
DAV: 22 -0.417736186310E+03 -0.15011E-03 -0.31134E-05 1488 0.131E-02 0.117E-02
DAV: 23 -0.417736359207E+03 -0.17290E-03 -0.88443E-06 1184 0.719E-03 0.813E-03
DAV: 24 -0.417736488101E+03 -0.12889E-03 -0.13070E-05 1224 0.969E-03 0.301E-03
DAV: 25 -0.417736557124E+03 -0.69023E-04 -0.72514E-06 1152 0.609E-03 0.432E-03
DAV: 26 -0.417736576221E+03 -0.19098E-04 -0.22158E-06 1080 0.316E-03 0.384E-03
DAV: 27 -0.417736586052E+03 -0.98308E-05 -0.96599E-07 1000 0.218E-03
1 F= -.41773659E+03 E0= -.41773339E+03 d E =-.417737E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.536E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.536E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.413535915284E+03 0.42007E+01 -0.12648E+03 1584 0.842E+01 0.116E+01
DAV: 2 -0.420374650212E+03 -0.68387E+01 -0.78313E+01 1800 0.164E+01 0.638E+00
DAV: 3 -0.419886076850E+03 0.48857E+00 -0.22256E+00 1856 0.386E+00 0.461E+00
DAV: 4 -0.419657369487E+03 0.22871E+00 -0.15348E+00 1800 0.256E+00 0.213E+00
DAV: 5 -0.419604890936E+03 0.52479E-01 -0.46153E-01 1888 0.153E+00 0.123E+00
DAV: 6 -0.419585882666E+03 0.19008E-01 -0.92735E-02 2040 0.968E-01 0.752E-01
DAV: 7 -0.419586561207E+03 -0.67854E-03 -0.76683E-02 1824 0.619E-01 0.254E-01
DAV: 8 -0.419587168419E+03 -0.60721E-03 -0.13226E-02 1808 0.267E-01 0.187E-01
DAV: 9 -0.419587106810E+03 0.61608E-04 -0.32971E-03 1832 0.133E-01 0.110E-01
DAV: 10 -0.419587035438E+03 0.71373E-04 -0.53025E-04 1904 0.664E-02 0.753E-02
DAV: 11 -0.419587265159E+03 -0.22972E-03 -0.86356E-04 1776 0.731E-02 0.481E-02
DAV: 12 -0.419587510738E+03 -0.24558E-03 -0.20112E-04 1816 0.352E-02 0.428E-02
DAV: 13 -0.419587822437E+03 -0.31170E-03 -0.17840E-04 2080 0.378E-02 0.216E-02
DAV: 14 -0.419588135017E+03 -0.31258E-03 -0.12857E-04 1936 0.299E-02 0.220E-02
DAV: 15 -0.419588446364E+03 -0.31135E-03 -0.44828E-05 1752 0.194E-02 0.180E-02
DAV: 16 -0.419588673057E+03 -0.22669E-03 -0.35686E-05 1720 0.153E-02 0.126E-02
DAV: 17 -0.419588852909E+03 -0.17985E-03 -0.13620E-05 1320 0.879E-03 0.872E-03
DAV: 18 -0.419588976404E+03 -0.12349E-03 -0.97013E-06 1256 0.595E-03 0.496E-03
DAV: 19 -0.419589062994E+03 -0.86590E-04 -0.58014E-06 1240 0.557E-03 0.220E-03
DAV: 20 -0.419589093004E+03 -0.30009E-04 -0.24108E-06 1216 0.316E-03 0.203E-03
DAV: 21 -0.419589110654E+03 -0.17650E-04 -0.12255E-06 1160 0.242E-03 0.171E-03
DAV: 22 -0.419589128808E+03 -0.18154E-04 -0.11908E-06 1184 0.211E-03 0.111E-03
DAV: 23 -0.419589132774E+03 -0.39659E-05 -0.42397E-07 1120 0.120E-03
2 F= -.41958913E+03 E0= -.41958547E+03 d E =-.185255E+01
trial-energy change: -1.852547 1 .order -2.084659 -5.357307 1.187989
step: 0.7823(harm= 0.8185) dis= 0.13081 next Energy= -419.720868 (dE=-0.198E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.419531449260E+03 0.57680E-01 -0.62018E+01 1568 0.189E+01 0.213E+00
DAV: 2 -0.419734888906E+03 -0.20344E+00 -0.22874E+00 1808 0.295E+00 0.979E-01
DAV: 3 -0.419720774089E+03 0.14115E-01 -0.63692E-02 1912 0.653E-01 0.604E-01
DAV: 4 -0.419717570282E+03 0.32038E-02 -0.16763E-02 1832 0.345E-01 0.319E-01
DAV: 5 -0.419717183100E+03 0.38718E-03 -0.76498E-03 1848 0.215E-01 0.115E-01
DAV: 6 -0.419717371181E+03 -0.18808E-03 -0.20228E-03 1816 0.124E-01 0.763E-02
DAV: 7 -0.419717573827E+03 -0.20265E-03 -0.97778E-04 1848 0.688E-02 0.575E-02
DAV: 8 -0.419717680901E+03 -0.10707E-03 -0.91247E-05 1768 0.276E-02 0.323E-02
DAV: 9 -0.419717843145E+03 -0.16224E-03 -0.13466E-04 1776 0.242E-02 0.121E-02
DAV: 10 -0.419717944960E+03 -0.10182E-03 -0.17408E-05 1312 0.107E-02 0.827E-03
DAV: 11 -0.419718025174E+03 -0.80214E-04 -0.11150E-05 1288 0.890E-03 0.615E-03
DAV: 12 -0.419718105462E+03 -0.80287E-04 -0.16202E-05 1400 0.100E-02 0.599E-03
DAV: 13 -0.419718170079E+03 -0.64618E-04 -0.77530E-06 1232 0.629E-03 0.382E-03
DAV: 14 -0.419718207580E+03 -0.37501E-04 -0.88337E-06 1264 0.586E-03 0.205E-03
DAV: 15 -0.419718226106E+03 -0.18526E-04 -0.24612E-06 1224 0.307E-03 0.164E-03
DAV: 16 -0.419718234956E+03 -0.88494E-05 -0.11069E-06 1184 0.178E-03
3 F= -.41971823E+03 E0= -.41971472E+03 d E =-.198165E+01
curvature: -0.39 expect dE=-0.213E+01 dE for cont linesearch -0.180E-04
trial: gam= 1.00702 g(F)= 0.541E+01 g(S)= 0.000E+00 ort = 0.157E-01 (trialstep = 0.471E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.419808490515E+03 -0.90264E-01 -0.52602E+02 1568 0.547E+01 0.586E+00
DAV: 2 -0.421798339089E+03 -0.19898E+01 -0.21082E+01 1676 0.853E+00 0.327E+00
DAV: 3 -0.421656128160E+03 0.14221E+00 -0.30535E-01 1936 0.159E+00 0.203E+00
DAV: 4 -0.421624142191E+03 0.31986E-01 -0.56436E-01 1784 0.161E+00 0.967E-01
DAV: 5 -0.421608560973E+03 0.15581E-01 -0.73301E-02 1816 0.629E-01 0.533E-01
DAV: 6 -0.421607031450E+03 0.15295E-02 -0.38282E-02 2096 0.554E-01 0.293E-01
DAV: 7 -0.421607868419E+03 -0.83697E-03 -0.10035E-02 1840 0.229E-01 0.118E-01
DAV: 8 -0.421608007170E+03 -0.13875E-03 -0.25213E-03 1848 0.110E-01 0.811E-02
DAV: 9 -0.421608070990E+03 -0.63820E-04 -0.39561E-04 1784 0.489E-02 0.608E-02
DAV: 10 -0.421608146953E+03 -0.75963E-04 -0.22826E-04 1832 0.455E-02 0.205E-02
DAV: 11 -0.421608278507E+03 -0.13155E-03 -0.12863E-04 1872 0.298E-02 0.125E-02
DAV: 12 -0.421608400836E+03 -0.12233E-03 -0.19390E-05 1400 0.122E-02 0.102E-02
DAV: 13 -0.421608621404E+03 -0.22057E-03 -0.31660E-05 1624 0.127E-02 0.499E-03
DAV: 14 -0.421608759819E+03 -0.13842E-03 -0.17611E-05 1336 0.106E-02 0.430E-03
DAV: 15 -0.421608817503E+03 -0.57684E-04 -0.95441E-06 1240 0.658E-03 0.341E-03
DAV: 16 -0.421608859761E+03 -0.42258E-04 -0.33306E-06 1208 0.396E-03 0.305E-03
DAV: 17 -0.421608903829E+03 -0.44068E-04 -0.28436E-06 1216 0.364E-03 0.235E-03
DAV: 18 -0.421608927089E+03 -0.23260E-04 -0.27416E-06 1216 0.396E-03 0.262E-03
DAV: 19 -0.421608934333E+03 -0.72437E-05 -0.11451E-06 1168 0.274E-03
4 F= -.42160893E+03 E0= -.42160460E+03 d E =-.189070E+01
trial-energy change: -1.890699 1 .order -1.893273 -2.556771 -1.229774
step: 0.9078(harm= 0.9078) dis= 0.24870 next Energy= -422.181345 (dE=-0.246E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.420736883688E+03 0.87204E+00 -0.45560E+02 1568 0.507E+01 0.551E+00
DAV: 2 -0.422371754815E+03 -0.16349E+01 -0.17484E+01 1720 0.783E+00 0.297E+00
DAV: 3 -0.422247876293E+03 0.12388E+00 -0.24328E-01 1928 0.138E+00 0.188E+00
DAV: 4 -0.422215425761E+03 0.32451E-01 -0.50096E-01 1784 0.154E+00 0.907E-01
DAV: 5 -0.422202117839E+03 0.13308E-01 -0.72011E-02 1784 0.605E-01 0.515E-01
DAV: 6 -0.422199540623E+03 0.25772E-02 -0.29953E-02 2144 0.489E-01 0.248E-01
DAV: 7 -0.422200312096E+03 -0.77147E-03 -0.84365E-03 1816 0.209E-01 0.941E-02
DAV: 8 -0.422200388835E+03 -0.76738E-04 -0.89015E-04 1880 0.678E-02 0.644E-02
DAV: 9 -0.422200454357E+03 -0.65522E-04 -0.30833E-04 1768 0.390E-02 0.452E-02
DAV: 10 -0.422200538718E+03 -0.84361E-04 -0.85980E-05 1904 0.347E-02 0.162E-02
DAV: 11 -0.422200685641E+03 -0.14692E-03 -0.10065E-04 1864 0.261E-02 0.129E-02
DAV: 12 -0.422200819364E+03 -0.13372E-03 -0.18040E-05 1408 0.139E-02 0.787E-03
DAV: 13 -0.422201015866E+03 -0.19650E-03 -0.37438E-05 1768 0.139E-02 0.793E-03
DAV: 14 -0.422201115206E+03 -0.99341E-04 -0.11726E-05 1280 0.110E-02 0.488E-03
DAV: 15 -0.422201162642E+03 -0.47436E-04 -0.16809E-05 1368 0.916E-03 0.607E-03
DAV: 16 -0.422201189830E+03 -0.27188E-04 -0.24859E-06 1224 0.366E-03 0.505E-03
DAV: 17 -0.422201226586E+03 -0.36756E-04 -0.25325E-06 1200 0.381E-03 0.302E-03
DAV: 18 -0.422201250388E+03 -0.23802E-04 -0.24060E-06 1224 0.373E-03 0.122E-03
DAV: 19 -0.422201259855E+03 -0.94674E-05 -0.93779E-07 1224 0.204E-03
5 F= -.42220126E+03 E0= -.42219609E+03 d E =-.248302E+01
curvature: -0.91 expect dE=-0.306E+01 dE for cont linesearch -0.146E-02
trial: gam= 0.44585 g(F)= 0.337E+01 g(S)= 0.000E+00 ort = 0.132E+00 (trialstep = 0.559E+00)
search vector abs. value= 0.565E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.421436648874E+03 0.76460E+00 -0.33978E+02 1568 0.439E+01 0.444E+00
DAV: 2 -0.422794930533E+03 -0.13583E+01 -0.15043E+01 1792 0.699E+00 0.300E+00
DAV: 3 -0.422667225063E+03 0.12771E+00 -0.35969E-01 1880 0.171E+00 0.187E+00
DAV: 4 -0.422633796886E+03 0.33428E-01 -0.40025E-01 1800 0.153E+00 0.811E-01
DAV: 5 -0.422629759457E+03 0.40374E-02 -0.53425E-02 1832 0.539E-01 0.522E-01
DAV: 6 -0.422629233502E+03 0.52596E-03 -0.26570E-02 1832 0.442E-01 0.227E-01
DAV: 7 -0.422629536006E+03 -0.30250E-03 -0.93236E-03 1816 0.217E-01 0.143E-01
DAV: 8 -0.422629579852E+03 -0.43846E-04 -0.11057E-03 1840 0.104E-01 0.709E-02
DAV: 9 -0.422629947065E+03 -0.36721E-03 -0.13667E-03 1808 0.897E-02 0.621E-02
DAV: 10 -0.422630025336E+03 -0.78271E-04 -0.20719E-04 2112 0.452E-02 0.380E-02
DAV: 11 -0.422630216371E+03 -0.19103E-03 -0.32665E-04 1784 0.413E-02 0.172E-02
DAV: 12 -0.422630320102E+03 -0.10373E-03 -0.28373E-05 1704 0.160E-02 0.120E-02
DAV: 13 -0.422630455304E+03 -0.13520E-03 -0.51168E-05 1768 0.178E-02 0.867E-03
DAV: 14 -0.422630564659E+03 -0.10936E-03 -0.15406E-05 1352 0.105E-02 0.647E-03
DAV: 15 -0.422630646236E+03 -0.81576E-04 -0.23609E-05 1520 0.113E-02 0.491E-03
DAV: 16 -0.422630668154E+03 -0.21918E-04 -0.63442E-06 1232 0.656E-03 0.314E-03
DAV: 17 -0.422630685006E+03 -0.16852E-04 -0.39179E-06 1200 0.429E-03 0.267E-03
DAV: 18 -0.422630701607E+03 -0.16601E-04 -0.18090E-06 1200 0.288E-03 0.250E-03
DAV: 19 -0.422630713919E+03 -0.12312E-04 -0.18618E-06 1200 0.327E-03 0.122E-03
DAV: 20 -0.422630717562E+03 -0.36429E-05 -0.14430E-06 1208 0.275E-03
6 F= -.42263072E+03 E0= -.42262505E+03 d E =-.429458E+00
trial-energy change: -0.429458 1 .order -0.257422 -1.913227 1.398383
step: 0.3623(harm= 0.3227) dis= 0.05962 next Energy= -422.868847 (dE=-0.668E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.422751989914E+03 -0.12128E+00 -0.42549E+01 1568 0.155E+01 0.178E+00
DAV: 2 -0.422877467840E+03 -0.12548E+00 -0.15356E+00 1792 0.248E+00 0.892E-01
DAV: 3 -0.422870242971E+03 0.72249E-02 -0.67594E-02 1848 0.602E-01 0.588E-01
DAV: 4 -0.422866891271E+03 0.33517E-02 -0.15779E-02 1848 0.300E-01 0.291E-01
DAV: 5 -0.422866201785E+03 0.68949E-03 -0.61534E-03 1840 0.192E-01 0.137E-01
DAV: 6 -0.422866172116E+03 0.29669E-04 -0.23030E-03 1880 0.131E-01 0.946E-02
DAV: 7 -0.422866163878E+03 0.82380E-05 -0.12867E-03 1776 0.787E-02 0.481E-02
DAV: 8 -0.422866180854E+03 -0.16977E-04 -0.10572E-04 1840 0.249E-02 0.275E-02
DAV: 9 -0.422866203406E+03 -0.22552E-04 -0.47138E-05 1736 0.201E-02 0.173E-02
DAV: 10 -0.422866216490E+03 -0.13084E-04 -0.31228E-05 1576 0.149E-02 0.819E-03
DAV: 11 -0.422866228021E+03 -0.11531E-04 -0.93287E-06 1248 0.651E-03 0.520E-03
DAV: 12 -0.422866258008E+03 -0.29987E-04 -0.77258E-06 1232 0.735E-03 0.394E-03
DAV: 13 -0.422866276256E+03 -0.18248E-04 -0.26416E-06 1208 0.471E-03 0.365E-03
DAV: 14 -0.422866296216E+03 -0.19961E-04 -0.30695E-06 1192 0.551E-03 0.223E-03
DAV: 15 -0.422866305282E+03 -0.90659E-05 -0.21887E-06 1200 0.333E-03
7 F= -.42286631E+03 E0= -.42286080E+03 d E =-.665045E+00
curvature: -0.26 expect dE=-0.323E+00 dE for cont linesearch -0.555E-05
trial: gam= 0.45204 g(F)= 0.125E+01 g(S)= 0.000E+00 ort = 0.110E-01 (trialstep = 0.519E+00)
search vector abs. value= 0.241E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.422937761916E+03 -0.71466E-01 -0.15144E+02 1568 0.291E+01 0.302E+00
DAV: 2 -0.423365749712E+03 -0.42799E+00 -0.49773E+00 1784 0.428E+00 0.139E+00
DAV: 3 -0.423341281358E+03 0.24468E-01 -0.86321E-02 1856 0.750E-01 0.915E-01
DAV: 4 -0.423330834757E+03 0.10447E-01 -0.90765E-02 1848 0.848E-01 0.356E-01
DAV: 5 -0.423332389875E+03 -0.15551E-02 -0.30192E-02 1824 0.364E-01 0.338E-01
DAV: 6 -0.423331375821E+03 0.10141E-02 -0.34985E-03 1904 0.162E-01 0.213E-01
DAV: 7 -0.423331018090E+03 0.35773E-03 -0.37401E-03 1776 0.126E-01 0.959E-02
DAV: 8 -0.423331142878E+03 -0.12479E-03 -0.88058E-04 1784 0.694E-02 0.428E-02
DAV: 9 -0.423331261772E+03 -0.11889E-03 -0.22108E-04 1928 0.436E-02 0.237E-02
DAV: 10 -0.423331349162E+03 -0.87390E-04 -0.10707E-04 1872 0.244E-02 0.144E-02
DAV: 11 -0.423331489528E+03 -0.14037E-03 -0.70320E-05 1768 0.184E-02 0.124E-02
DAV: 12 -0.423331591242E+03 -0.10171E-03 -0.10240E-05 1312 0.135E-02 0.810E-03
DAV: 13 -0.423331712750E+03 -0.12151E-03 -0.51186E-05 1736 0.191E-02 0.767E-03
DAV: 14 -0.423331755743E+03 -0.42993E-04 -0.12752E-05 1280 0.820E-03 0.662E-03
DAV: 15 -0.423331786919E+03 -0.31176E-04 -0.52308E-06 1224 0.436E-03 0.401E-03
DAV: 16 -0.423331817997E+03 -0.31077E-04 -0.58484E-06 1240 0.557E-03 0.180E-03
DAV: 17 -0.423331833741E+03 -0.15744E-04 -0.25944E-06 1224 0.319E-03 0.222E-03
DAV: 18 -0.423331843006E+03 -0.92642E-05 -0.10635E-06 1224 0.221E-03
8 F= -.42333184E+03 E0= -.42332555E+03 d E =-.465538E+00
trial-energy change: -0.465538 1 .order -0.465644 -0.650744 -0.280544
step: 0.9128(harm= 0.9128) dis= 0.14451 next Energy= -423.438249 (dE=-0.572E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423219681086E+03 0.11215E+00 -0.86638E+01 1568 0.220E+01 0.230E+00
DAV: 2 -0.423453533661E+03 -0.23385E+00 -0.27570E+00 1776 0.324E+00 0.101E+00
DAV: 3 -0.423442150299E+03 0.11383E-01 -0.53961E-02 1832 0.562E-01 0.664E-01
DAV: 4 -0.423436882689E+03 0.52676E-02 -0.39457E-02 1880 0.572E-01 0.260E-01
DAV: 5 -0.423437918029E+03 -0.10353E-02 -0.15654E-02 1840 0.265E-01 0.239E-01
DAV: 6 -0.423437393385E+03 0.52464E-03 -0.19251E-03 1920 0.122E-01 0.153E-01
DAV: 7 -0.423437222149E+03 0.17124E-03 -0.20388E-03 1776 0.921E-02 0.692E-02
DAV: 8 -0.423437300593E+03 -0.78444E-04 -0.36048E-04 1784 0.455E-02 0.300E-02
DAV: 9 -0.423437387051E+03 -0.86458E-04 -0.11990E-04 1880 0.308E-02 0.171E-02
DAV: 10 -0.423437448128E+03 -0.61077E-04 -0.53064E-05 1792 0.178E-02 0.107E-02
DAV: 11 -0.423437535012E+03 -0.86884E-04 -0.36340E-05 1672 0.130E-02 0.871E-03
DAV: 12 -0.423437606410E+03 -0.71398E-04 -0.64703E-06 1240 0.918E-03 0.622E-03
DAV: 13 -0.423437687835E+03 -0.81425E-04 -0.25046E-05 1536 0.138E-02 0.463E-03
DAV: 14 -0.423437714199E+03 -0.26363E-04 -0.93952E-06 1232 0.689E-03 0.530E-03
DAV: 15 -0.423437731772E+03 -0.17573E-04 -0.28126E-06 1208 0.331E-03 0.371E-03
DAV: 16 -0.423437750569E+03 -0.18797E-04 -0.35963E-06 1248 0.444E-03 0.153E-03
DAV: 17 -0.423437761930E+03 -0.11362E-04 -0.19722E-06 1232 0.287E-03 0.159E-03
DAV: 18 -0.423437768861E+03 -0.69311E-05 -0.78408E-07 1232 0.177E-03
9 F= -.42343777E+03 E0= -.42343091E+03 d E =-.571464E+00
curvature: -0.88 expect dE=-0.963E+00 dE for cont linesearch -0.222E-05
trial: gam= 1.01643 g(F)= 0.110E+01 g(S)= 0.000E+00 ort =-0.247E-02 (trialstep = 0.403E+00)
search vector abs. value= 0.358E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423244143026E+03 0.19362E+00 -0.12040E+02 1568 0.257E+01 0.268E+00
DAV: 2 -0.423616746202E+03 -0.37260E+00 -0.44161E+00 1808 0.400E+00 0.132E+00
DAV: 3 -0.423598888606E+03 0.17858E-01 -0.11098E-01 1864 0.793E-01 0.891E-01
DAV: 4 -0.423591274909E+03 0.76137E-02 -0.56806E-02 1936 0.671E-01 0.402E-01
DAV: 5 -0.423592637676E+03 -0.13628E-02 -0.22068E-02 1824 0.308E-01 0.293E-01
DAV: 6 -0.423591979822E+03 0.65785E-03 -0.56137E-03 1832 0.187E-01 0.169E-01
DAV: 7 -0.423591785971E+03 0.19385E-03 -0.22737E-03 1776 0.117E-01 0.815E-02
DAV: 8 -0.423591871539E+03 -0.85567E-04 -0.11318E-03 1696 0.711E-02 0.579E-02
DAV: 9 -0.423591889639E+03 -0.18101E-04 -0.20992E-04 2136 0.484E-02 0.293E-02
DAV: 10 -0.423591960311E+03 -0.70672E-04 -0.16847E-04 1768 0.278E-02 0.202E-02
DAV: 11 -0.423592031212E+03 -0.70901E-04 -0.44421E-05 1704 0.156E-02 0.785E-03
DAV: 12 -0.423592077564E+03 -0.46353E-04 -0.11740E-05 1352 0.792E-03 0.569E-03
DAV: 13 -0.423592135622E+03 -0.58057E-04 -0.54261E-06 1200 0.618E-03 0.341E-03
DAV: 14 -0.423592188738E+03 -0.53116E-04 -0.95134E-06 1304 0.697E-03 0.271E-03
DAV: 15 -0.423592211454E+03 -0.22716E-04 -0.29196E-06 1232 0.344E-03 0.188E-03
DAV: 16 -0.423592224397E+03 -0.12943E-04 -0.18771E-06 1232 0.264E-03 0.122E-03
DAV: 17 -0.423592229793E+03 -0.53963E-05 -0.47657E-07 1176 0.143E-03
10 F= -.42359223E+03 E0= -.42358481E+03 d E =-.154461E+00
trial-energy change: -0.154461 1 .order -0.164325 -0.440167 0.111518
step: 0.3138(harm= 0.3212) dis= 0.07078 next Energy= -423.604635 (dE=-0.167E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423589390489E+03 0.28339E-02 -0.59039E+00 1568 0.569E+00 0.567E-01
DAV: 2 -0.423605554486E+03 -0.16164E-01 -0.18434E-01 1808 0.862E-01 0.280E-01
DAV: 3 -0.423604819301E+03 0.73518E-03 -0.48443E-03 1872 0.165E-01 0.175E-01
DAV: 4 -0.423604600941E+03 0.21836E-03 -0.82615E-04 1856 0.927E-02 0.903E-02
DAV: 5 -0.423604620677E+03 -0.19737E-04 -0.10122E-03 1840 0.733E-02 0.491E-02
DAV: 6 -0.423604596314E+03 0.24363E-04 -0.22206E-04 1800 0.368E-02 0.310E-02
DAV: 7 -0.423604592777E+03 0.35375E-05 -0.94953E-05 1808 0.233E-02
11 F= -.42360459E+03 E0= -.42359728E+03 d E =-.166824E+00
curvature: -0.52 expect dE=-0.220E+00 dE for cont linesearch -0.183E-05
trial: gam= 0.27706 g(F)= 0.422E+00 g(S)= 0.000E+00 ort =-0.354E-02 (trialstep = 0.385E+00)
search vector abs. value= 0.695E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423672493487E+03 -0.67897E-01 -0.15749E+01 1568 0.933E+00 0.930E-01
DAV: 2 -0.423718527463E+03 -0.46034E-01 -0.52241E-01 1800 0.143E+00 0.532E-01
DAV: 3 -0.423716015090E+03 0.25124E-02 -0.18845E-02 1864 0.319E-01 0.323E-01
DAV: 4 -0.423715374140E+03 0.64095E-03 -0.32047E-03 1816 0.137E-01 0.168E-01
DAV: 5 -0.423715329105E+03 0.45035E-04 -0.14487E-03 1960 0.113E-01 0.715E-02
DAV: 6 -0.423715343668E+03 -0.14563E-04 -0.66819E-04 1840 0.703E-02 0.472E-02
DAV: 7 -0.423715346341E+03 -0.26736E-05 -0.29227E-04 1744 0.362E-02 0.308E-02
DAV: 8 -0.423715353752E+03 -0.74112E-05 -0.29795E-05 1648 0.126E-02
12 F= -.42371535E+03 E0= -.42370799E+03 d E =-.110761E+00
trial-energy change: -0.110761 1 .order -0.109702 -0.161896 -0.057508
step: 0.5790(harm= 0.5968) dis= 0.03057 next Energy= -423.730002 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423719271159E+03 -0.39248E-02 -0.40185E+00 1568 0.472E+00 0.472E-01
DAV: 2 -0.423730842090E+03 -0.11571E-01 -0.13259E-01 1808 0.725E-01 0.269E-01
DAV: 3 -0.423730201612E+03 0.64048E-03 -0.48434E-03 1836 0.161E-01 0.165E-01
DAV: 4 -0.423730047209E+03 0.15440E-03 -0.84920E-04 1824 0.708E-02 0.869E-02
DAV: 5 -0.423730054517E+03 -0.73082E-05 -0.38125E-04 1920 0.585E-02 0.371E-02
DAV: 6 -0.423730062355E+03 -0.78383E-05 -0.17490E-04 1792 0.362E-02 0.244E-02
DAV: 7 -0.423730066783E+03 -0.44277E-05 -0.77405E-05 1744 0.186E-02
13 F= -.42373007E+03 E0= -.42372269E+03 d E =-.125474E+00
curvature: -0.49 expect dE=-0.295E+00 dE for cont linesearch -0.127E-06
trial: gam= 1.39751 g(F)= 0.604E+00 g(S)= 0.000E+00 ort = 0.424E-03 (trialstep = 0.150E+00)
search vector abs. value= 0.196E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423792571784E+03 -0.62509E-01 -0.80596E+00 1568 0.664E+00 0.698E-01
DAV: 2 -0.423814376143E+03 -0.21804E-01 -0.24136E-01 1712 0.973E-01 0.330E-01
DAV: 3 -0.423813040547E+03 0.13356E-02 -0.42245E-03 1936 0.162E-01 0.211E-01
DAV: 4 -0.423812739458E+03 0.30109E-03 -0.27194E-03 1848 0.130E-01 0.101E-01
DAV: 5 -0.423812662515E+03 0.76943E-04 -0.12440E-03 1840 0.798E-02 0.360E-02
DAV: 6 -0.423812688073E+03 -0.25558E-04 -0.17519E-04 1896 0.384E-02 0.253E-02
DAV: 7 -0.423812703146E+03 -0.15073E-04 -0.62310E-05 1808 0.167E-02 0.191E-02
DAV: 8 -0.423812709931E+03 -0.67850E-05 -0.65600E-06 1192 0.940E-03
14 F= -.42381271E+03 E0= -.42380529E+03 d E =-.826431E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.082643 1 .order -0.082669 -0.090651 -0.074687
step: 0.6002(harm= 0.8520) dis= 0.06326 next Energy= -423.987456 (dE=-0.257E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423776886262E+03 0.35817E-01 -0.72212E+01 1568 0.199E+01 0.217E+00
DAV: 2 -0.423986977297E+03 -0.21009E+00 -0.23041E+00 1752 0.297E+00 0.106E+00
DAV: 3 -0.423971944199E+03 0.15033E-01 -0.37770E-02 1928 0.517E-01 0.690E-01
DAV: 4 -0.423968971058E+03 0.29731E-02 -0.48612E-02 1808 0.490E-01 0.349E-01
DAV: 5 -0.423967296134E+03 0.16749E-02 -0.10557E-02 1856 0.239E-01 0.163E-01
DAV: 6 -0.423967244830E+03 0.51304E-04 -0.39977E-03 2072 0.184E-01 0.839E-02
DAV: 7 -0.423967402496E+03 -0.15767E-03 -0.11280E-03 1832 0.704E-02 0.526E-02
DAV: 8 -0.423967434553E+03 -0.32057E-04 -0.12843E-04 1808 0.291E-02 0.329E-02
DAV: 9 -0.423967516575E+03 -0.82022E-04 -0.69078E-05 1760 0.212E-02 0.150E-02
DAV: 10 -0.423967565047E+03 -0.48472E-04 -0.22910E-05 1504 0.134E-02 0.853E-03
DAV: 11 -0.423967609992E+03 -0.44945E-04 -0.15642E-05 1336 0.102E-02 0.562E-03
DAV: 12 -0.423967650194E+03 -0.40201E-04 -0.45863E-06 1200 0.591E-03 0.484E-03
DAV: 13 -0.423967731699E+03 -0.81506E-04 -0.11857E-05 1280 0.752E-03 0.348E-03
DAV: 14 -0.423967755070E+03 -0.23371E-04 -0.31689E-06 1232 0.431E-03 0.279E-03
DAV: 15 -0.423967768995E+03 -0.13925E-04 -0.24055E-06 1200 0.392E-03 0.173E-03
DAV: 16 -0.423967785501E+03 -0.16506E-04 -0.11091E-06 1208 0.239E-03 0.113E-03
DAV: 17 -0.423967798660E+03 -0.13159E-04 -0.12335E-06 1216 0.211E-03 0.129E-03
DAV: 18 -0.423967802378E+03 -0.37188E-05 -0.32240E-07 1160 0.140E-03
15 F= -.42396780E+03 E0= -.42396021E+03 d E =-.237736E+00
curvature: -1.21 expect dE=-0.311E+00 dE for cont linesearch -0.231E-01
ZBRENT: increasing intervall
opt : 1.5004 next Energy= -423.868965 (dE=-0.139E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423003402526E+03 0.96440E+00 -0.28456E+02 1568 0.395E+01 0.470E+00
DAV: 2 -0.423995426004E+03 -0.99202E+00 -0.10895E+01 1784 0.628E+00 0.236E+00
DAV: 3 -0.423914406673E+03 0.81019E-01 -0.16708E-01 1896 0.115E+00 0.159E+00
DAV: 4 -0.423900015691E+03 0.14391E-01 -0.38740E-01 1808 0.135E+00 0.835E-01
DAV: 5 -0.423891017382E+03 0.89983E-02 -0.53223E-02 1840 0.531E-01 0.546E-01
DAV: 6 -0.423887201473E+03 0.38159E-02 -0.21272E-02 2056 0.396E-01 0.270E-01
DAV: 7 -0.423887754333E+03 -0.55286E-03 -0.84477E-03 1832 0.217E-01 0.112E-01
DAV: 8 -0.423887889168E+03 -0.13484E-03 -0.30908E-03 1800 0.133E-01 0.713E-02
DAV: 9 -0.423888009665E+03 -0.12050E-03 -0.59139E-04 1816 0.521E-02 0.509E-02
DAV: 10 -0.423888052015E+03 -0.42351E-04 -0.83249E-05 1808 0.224E-02 0.318E-02
DAV: 11 -0.423888233289E+03 -0.18127E-03 -0.22568E-04 1760 0.376E-02 0.191E-02
DAV: 12 -0.423888303721E+03 -0.70432E-04 -0.32696E-05 1584 0.172E-02 0.152E-02
DAV: 13 -0.423888381826E+03 -0.78104E-04 -0.32560E-05 1640 0.145E-02 0.579E-03
DAV: 14 -0.423888479728E+03 -0.97902E-04 -0.98518E-06 1232 0.766E-03 0.548E-03
DAV: 15 -0.423888576985E+03 -0.97257E-04 -0.10704E-05 1264 0.962E-03 0.530E-03
DAV: 16 -0.423888615736E+03 -0.38751E-04 -0.78500E-06 1240 0.743E-03 0.517E-03
DAV: 17 -0.423888621864E+03 -0.61276E-05 -0.28331E-06 1152 0.384E-03
16 F= -.42388862E+03 E0= -.42388081E+03 d E =-.158555E+00
curvature: 5.15 expect dE= 0.958E+01 dE for cont linesearch 0.348E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9131 next Energy= -423.998156 (dE=-0.268E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.423682388442E+03 0.20623E+00 -0.12245E+02 1568 0.260E+01 0.265E+00
DAV: 2 -0.424028539091E+03 -0.34615E+00 -0.38347E+00 1784 0.380E+00 0.131E+00
DAV: 3 -0.424003313053E+03 0.25226E-01 -0.62842E-02 1896 0.654E-01 0.830E-01
DAV: 4 -0.423994657335E+03 0.86557E-02 -0.46608E-02 1936 0.683E-01 0.301E-01
DAV: 5 -0.423996641468E+03 -0.19841E-02 -0.27628E-02 1792 0.347E-01 0.231E-01
DAV: 6 -0.423996271875E+03 0.36959E-03 -0.30872E-03 1776 0.126E-01 0.150E-01
DAV: 7 -0.423996451362E+03 -0.17949E-03 -0.11802E-03 1808 0.741E-02 0.751E-02
DAV: 8 -0.423996625676E+03 -0.17431E-03 -0.15717E-04 1760 0.386E-02 0.324E-02
DAV: 9 -0.423996841384E+03 -0.21571E-03 -0.21529E-04 1992 0.404E-02 0.196E-02
DAV: 10 -0.423996896748E+03 -0.55364E-04 -0.75065E-05 1816 0.201E-02 0.157E-02
DAV: 11 -0.423996971056E+03 -0.74309E-04 -0.37151E-05 1576 0.157E-02 0.773E-03
DAV: 12 -0.423997118283E+03 -0.14723E-03 -0.30445E-05 1664 0.119E-02 0.100E-02
DAV: 13 -0.423997220185E+03 -0.10190E-03 -0.18468E-05 1400 0.112E-02 0.799E-03
DAV: 14 -0.423997254190E+03 -0.34005E-04 -0.20750E-05 1536 0.112E-02 0.550E-03
DAV: 15 -0.423997264666E+03 -0.10476E-04 -0.36917E-06 1192 0.451E-03 0.398E-03
DAV: 16 -0.423997295482E+03 -0.30816E-04 -0.40623E-06 1192 0.395E-03 0.305E-03
DAV: 17 -0.423997313070E+03 -0.17588E-04 -0.20859E-06 1232 0.271E-03 0.250E-03
DAV: 18 -0.423997321694E+03 -0.86235E-05 -0.12399E-06 1232 0.284E-03
17 F= -.42399732E+03 E0= -.42398964E+03 d E =-.267255E+00
curvature: -0.45 expect dE=-0.246E+00 dE for cont linesearch -0.649E-05
trial: gam= 1.14364 g(F)= 0.547E+00 g(S)= 0.000E+00 ort =-0.533E-02 (trialstep = 0.191E+00)
search vector abs. value= 0.310E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424018262797E+03 -0.20950E-01 -0.20766E+01 1576 0.107E+01 0.110E+00
DAV: 2 -0.424076365947E+03 -0.58103E-01 -0.65899E-01 1776 0.162E+00 0.539E-01
DAV: 3 -0.424073041186E+03 0.33248E-02 -0.13618E-02 1896 0.277E-01 0.362E-01
DAV: 4 -0.424071899309E+03 0.11419E-02 -0.84538E-03 1848 0.220E-01 0.148E-01
DAV: 5 -0.424072023440E+03 -0.12413E-03 -0.32529E-03 1816 0.123E-01 0.883E-02
DAV: 6 -0.424071999024E+03 0.24416E-04 -0.58914E-04 1944 0.692E-02 0.587E-02
DAV: 7 -0.424072019153E+03 -0.20129E-04 -0.42778E-04 1776 0.471E-02 0.296E-02
DAV: 8 -0.424072024528E+03 -0.53752E-05 -0.33918E-05 1712 0.159E-02
18 F= -.42407202E+03 E0= -.42406434E+03 d E =-.747028E-01
trial-energy change: -0.074703 1 .order -0.074575 -0.103567 -0.045583
step: 0.3420(harm= 0.3420) dis= 0.05491 next Energy= -424.089814 (dE=-0.925E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424057250346E+03 0.14769E-01 -0.12842E+01 1576 0.839E+00 0.861E-01
DAV: 2 -0.424092709281E+03 -0.35459E-01 -0.40293E-01 1768 0.127E+00 0.424E-01
DAV: 3 -0.424090654933E+03 0.20543E-02 -0.85104E-03 1896 0.221E-01 0.281E-01
DAV: 4 -0.424089998438E+03 0.65649E-03 -0.47066E-03 1848 0.164E-01 0.113E-01
DAV: 5 -0.424090109718E+03 -0.11128E-03 -0.19654E-03 1824 0.950E-02 0.653E-02
DAV: 6 -0.424090106638E+03 0.30803E-05 -0.33249E-04 1960 0.526E-02 0.441E-02
DAV: 7 -0.424090127222E+03 -0.20584E-04 -0.23825E-04 1744 0.350E-02 0.241E-02
DAV: 8 -0.424090137027E+03 -0.98053E-05 -0.19319E-05 1392 0.127E-02
19 F= -.42409014E+03 E0= -.42408242E+03 d E =-.928153E-01
curvature: -0.98 expect dE=-0.351E+00 dE for cont linesearch -0.689E-06
trial: gam= 0.56382 g(F)= 0.358E+00 g(S)= 0.000E+00 ort = 0.148E-02 (trialstep = 0.222E+00)
search vector abs. value= 0.135E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424132859154E+03 -0.42732E-01 -0.98078E+00 1568 0.731E+00 0.761E-01
DAV: 2 -0.424158375646E+03 -0.25516E-01 -0.28731E-01 1784 0.105E+00 0.351E-01
DAV: 3 -0.424157399241E+03 0.97641E-03 -0.67351E-03 1888 0.195E-01 0.222E-01
DAV: 4 -0.424157165230E+03 0.23401E-03 -0.21375E-03 1880 0.134E-01 0.952E-02
DAV: 5 -0.424157331797E+03 -0.16657E-03 -0.13375E-03 1824 0.795E-02 0.613E-02
DAV: 6 -0.424157298823E+03 0.32975E-04 -0.23485E-04 1792 0.414E-02 0.390E-02
DAV: 7 -0.424157307862E+03 -0.90391E-05 -0.19228E-04 1800 0.320E-02 0.218E-02
DAV: 8 -0.424157310631E+03 -0.27695E-05 -0.23474E-05 1520 0.118E-02
20 F= -.42415731E+03 E0= -.42414962E+03 d E =-.671736E-01
trial-energy change: -0.067174 1 .order -0.067024 -0.079507 -0.054541
step: 0.6589(harm= 0.7057) dis= 0.07765 next Energy= -424.212277 (dE=-0.122E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424116229881E+03 0.41078E-01 -0.37961E+01 1568 0.143E+01 0.151E+00
DAV: 2 -0.424219722209E+03 -0.10349E+00 -0.11739E+00 1800 0.209E+00 0.708E-01
DAV: 3 -0.424215379647E+03 0.43426E-02 -0.28129E-02 1872 0.402E-01 0.453E-01
DAV: 4 -0.424214334770E+03 0.10449E-02 -0.12116E-02 1968 0.305E-01 0.196E-01
DAV: 5 -0.424214937489E+03 -0.60272E-03 -0.49900E-03 1800 0.150E-01 0.127E-01
DAV: 6 -0.424214842569E+03 0.94920E-04 -0.10606E-03 1816 0.904E-02 0.767E-02
DAV: 7 -0.424214856873E+03 -0.14304E-04 -0.63681E-04 1744 0.571E-02 0.424E-02
DAV: 8 -0.424214872950E+03 -0.16078E-04 -0.14220E-04 1760 0.263E-02 0.275E-02
DAV: 9 -0.424214884888E+03 -0.11937E-04 -0.44743E-05 1768 0.203E-02 0.152E-02
DAV: 10 -0.424214911164E+03 -0.26276E-04 -0.33886E-05 1640 0.132E-02 0.925E-03
DAV: 11 -0.424214923674E+03 -0.12510E-04 -0.47237E-06 1256 0.655E-03 0.477E-03
DAV: 12 -0.424214935915E+03 -0.12241E-04 -0.10578E-05 1368 0.758E-03 0.405E-03
DAV: 13 -0.424214944756E+03 -0.88407E-05 -0.13332E-06 1208 0.366E-03
21 F= -.42421494E+03 E0= -.42420736E+03 d E =-.124808E+00
curvature: -1.31 expect dE=-0.648E+00 dE for cont linesearch -0.246E-03
trial: gam= 1.29621 g(F)= 0.495E+00 g(S)= 0.000E+00 ort = 0.159E-01 (trialstep = 0.149E+00)
search vector abs. value= 0.280E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424253653268E+03 -0.38717E-01 -0.93006E+00 1576 0.715E+00 0.802E-01
DAV: 2 -0.424279827373E+03 -0.26174E-01 -0.29574E-01 1776 0.108E+00 0.347E-01
DAV: 3 -0.424278818207E+03 0.10092E-02 -0.53953E-03 1880 0.181E-01 0.226E-01
DAV: 4 -0.424278629843E+03 0.18836E-03 -0.39340E-03 1832 0.159E-01 0.103E-01
DAV: 5 -0.424278675278E+03 -0.45435E-04 -0.13042E-03 1832 0.861E-02 0.662E-02
DAV: 6 -0.424278643347E+03 0.31932E-04 -0.18515E-04 1840 0.396E-02 0.444E-02
DAV: 7 -0.424278643448E+03 -0.10183E-06 -0.25308E-04 1752 0.343E-02 0.191E-02
DAV: 8 -0.424278649034E+03 -0.55860E-05 -0.12254E-05 1304 0.124E-02
22 F= -.42427865E+03 E0= -.42427118E+03 d E =-.637043E-01
trial-energy change: -0.063704 1 .order -0.063731 -0.076612 -0.050850
step: 0.4422(harm= 0.4422) dis= 0.06337 next Energy= -424.328861 (dE=-0.114E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424231207049E+03 0.47436E-01 -0.36009E+01 1576 0.140E+01 0.158E+00
DAV: 2 -0.424336144391E+03 -0.10494E+00 -0.11935E+00 1784 0.214E+00 0.696E-01
DAV: 3 -0.424331806738E+03 0.43377E-02 -0.22107E-02 1856 0.375E-01 0.460E-01
DAV: 4 -0.424331137585E+03 0.66915E-03 -0.19724E-02 1824 0.345E-01 0.220E-01
DAV: 5 -0.424331248602E+03 -0.11102E-03 -0.54348E-03 1824 0.174E-01 0.148E-01
DAV: 6 -0.424331072463E+03 0.17614E-03 -0.82708E-04 1864 0.848E-02 0.971E-02
DAV: 7 -0.424331054978E+03 0.17485E-04 -0.11628E-03 1744 0.721E-02 0.379E-02
DAV: 8 -0.424331077822E+03 -0.22844E-04 -0.60342E-05 1760 0.237E-02 0.194E-02
DAV: 9 -0.424331111689E+03 -0.33867E-04 -0.68943E-05 1776 0.195E-02 0.122E-02
DAV: 10 -0.424331122493E+03 -0.10804E-04 -0.16915E-05 1504 0.109E-02 0.876E-03
DAV: 11 -0.424331145001E+03 -0.22507E-04 -0.16274E-05 1440 0.106E-02 0.353E-03
DAV: 12 -0.424331158762E+03 -0.13761E-04 -0.42588E-06 1200 0.442E-03 0.405E-03
DAV: 13 -0.424331180020E+03 -0.21258E-04 -0.20913E-06 1176 0.350E-03 0.220E-03
DAV: 14 -0.424331198813E+03 -0.18794E-04 -0.43652E-06 1216 0.526E-03 0.230E-03
DAV: 15 -0.424331204479E+03 -0.56656E-05 -0.10947E-06 1216 0.236E-03
23 F= -.42433120E+03 E0= -.42432390E+03 d E =-.116260E+00
curvature: -1.20 expect dE=-0.176E+00 dE for cont linesearch -0.156E-03
trial: gam= 0.39179 g(F)= 0.147E+00 g(S)= 0.000E+00 ort = 0.191E-01 (trialstep = 0.207E+00)
search vector abs. value= 0.591E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424347984722E+03 -0.16786E-01 -0.29952E+00 1576 0.413E+00 0.433E-01
DAV: 2 -0.424356956940E+03 -0.89722E-02 -0.10353E-01 1784 0.667E-01 0.227E-01
DAV: 3 -0.424356647042E+03 0.30990E-03 -0.34649E-03 1880 0.140E-01 0.147E-01
DAV: 4 -0.424356583788E+03 0.63254E-04 -0.10802E-03 1824 0.806E-02 0.783E-02
DAV: 5 -0.424356615585E+03 -0.31797E-04 -0.42778E-04 1792 0.530E-02 0.408E-02
DAV: 6 -0.424356613141E+03 0.24440E-05 -0.98605E-05 1872 0.324E-02
24 F= -.42435661E+03 E0= -.42434928E+03 d E =-.254087E-01
trial-energy change: -0.025409 1 .order -0.025439 -0.032049 -0.018829
step: 0.5028(harm= 0.5028) dis= 0.02795 next Energy= -424.370053 (dE=-0.388E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424352524998E+03 0.40906E-02 -0.60702E+00 1576 0.587E+00 0.629E-01
DAV: 2 -0.424370891913E+03 -0.18367E-01 -0.21220E-01 1792 0.952E-01 0.318E-01
DAV: 3 -0.424370321396E+03 0.57052E-03 -0.67344E-03 1872 0.195E-01 0.208E-01
DAV: 4 -0.424370215935E+03 0.10546E-03 -0.23220E-03 1832 0.118E-01 0.109E-01
DAV: 5 -0.424370284985E+03 -0.69050E-04 -0.86244E-04 1800 0.749E-02 0.585E-02
DAV: 6 -0.424370279050E+03 0.59349E-05 -0.19011E-04 1872 0.451E-02 0.378E-02
DAV: 7 -0.424370285294E+03 -0.62438E-05 -0.24344E-04 1736 0.347E-02 0.193E-02
DAV: 8 -0.424370287688E+03 -0.23939E-05 -0.14723E-05 1264 0.112E-02
25 F= -.42437029E+03 E0= -.42436304E+03 d E =-.390832E-01
curvature: -0.96 expect dE=-0.184E+00 dE for cont linesearch -0.629E-05
trial: gam= 1.31317 g(F)= 0.191E+00 g(S)= 0.000E+00 ort = 0.197E-02 (trialstep = 0.130E+00)
search vector abs. value= 0.122E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424390139245E+03 -0.19854E-01 -0.15667E+00 1568 0.296E+00 0.310E-01
DAV: 2 -0.424394400845E+03 -0.42616E-02 -0.46624E-02 1792 0.438E-01 0.156E-01
DAV: 3 -0.424394269154E+03 0.13169E-03 -0.81867E-04 1888 0.718E-02 0.990E-02
DAV: 4 -0.424394295282E+03 -0.26128E-04 -0.59943E-04 1824 0.601E-02 0.308E-02
DAV: 5 -0.424394320160E+03 -0.24878E-04 -0.16617E-04 1744 0.301E-02 0.214E-02
DAV: 6 -0.424394328460E+03 -0.83004E-05 -0.69095E-05 1712 0.203E-02
26 F= -.42439433E+03 E0= -.42438708E+03 d E =-.240408E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.024041 1 .order -0.023999 -0.025112 -0.022886
step: 0.5183(harm= 1.4616) dis= 0.04324 next Energy= -424.469019 (dE=-0.987E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424414189033E+03 -0.19869E-01 -0.14094E+01 1568 0.888E+00 0.939E-01
DAV: 2 -0.424453458992E+03 -0.39270E-01 -0.43029E-01 1800 0.132E+00 0.472E-01
DAV: 3 -0.424452168643E+03 0.12903E-02 -0.72804E-03 1896 0.219E-01 0.302E-01
DAV: 4 -0.424452478697E+03 -0.31005E-03 -0.71264E-03 1816 0.199E-01 0.108E-01
DAV: 5 -0.424452594163E+03 -0.11547E-03 -0.16627E-03 1776 0.933E-02 0.755E-02
DAV: 6 -0.424452640667E+03 -0.46503E-04 -0.60670E-04 1880 0.642E-02 0.425E-02
DAV: 7 -0.424452656985E+03 -0.16318E-04 -0.14059E-04 1736 0.268E-02 0.277E-02
DAV: 8 -0.424452685569E+03 -0.28584E-04 -0.25561E-05 1464 0.152E-02 0.127E-02
DAV: 9 -0.424452719429E+03 -0.33860E-04 -0.31558E-05 1624 0.125E-02 0.871E-03
DAV: 10 -0.424452725046E+03 -0.56177E-05 -0.23161E-06 1184 0.538E-03
27 F= -.42445273E+03 E0= -.42444561E+03 d E =-.824374E-01
curvature: -2.29 expect dE=-0.466E+00 dE for cont linesearch -0.287E-01
ZBRENT: increasing intervall
opt : 1.2957 next Energy= -424.507374 (dE=-0.137E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424342405272E+03 0.11031E+00 -0.56420E+01 1568 0.178E+01 0.190E+00
DAV: 2 -0.424508703885E+03 -0.16630E+00 -0.18328E+00 1792 0.270E+00 0.972E-01
DAV: 3 -0.424502588120E+03 0.61158E-02 -0.32654E-02 1904 0.470E-01 0.633E-01
DAV: 4 -0.424503528348E+03 -0.94023E-03 -0.40098E-02 1824 0.465E-01 0.266E-01
DAV: 5 -0.424503715253E+03 -0.18691E-03 -0.78102E-03 1808 0.200E-01 0.189E-01
DAV: 6 -0.424503775148E+03 -0.59895E-04 -0.31742E-03 1984 0.149E-01 0.954E-02
DAV: 7 -0.424503826067E+03 -0.50918E-04 -0.94871E-04 1736 0.677E-02 0.561E-02
DAV: 8 -0.424503917539E+03 -0.91472E-04 -0.15442E-04 1744 0.341E-02 0.258E-02
DAV: 9 -0.424504003937E+03 -0.86398E-04 -0.10939E-04 1768 0.246E-02 0.155E-02
DAV: 10 -0.424504024878E+03 -0.20941E-04 -0.12992E-05 1296 0.113E-02 0.107E-02
DAV: 11 -0.424504084313E+03 -0.59435E-04 -0.29070E-05 1436 0.146E-02 0.581E-03
DAV: 12 -0.424504096383E+03 -0.12070E-04 -0.68604E-06 1216 0.615E-03 0.534E-03
DAV: 13 -0.424504116523E+03 -0.20140E-04 -0.32662E-06 1076 0.509E-03 0.251E-03
DAV: 14 -0.424504138886E+03 -0.22363E-04 -0.38017E-06 1136 0.473E-03 0.233E-03
DAV: 15 -0.424504147004E+03 -0.81180E-05 -0.95543E-07 1200 0.201E-03
28 F= -.42450415E+03 E0= -.42449729E+03 d E =-.133859E+00
curvature: -4.36 expect dE=-0.301E+01 dE for cont linesearch -0.134E-03
trial: gam= 3.13483 g(F)= 0.690E+00 g(S)= 0.000E+00 ort = 0.611E-02 (trialstep = 0.348E-01)
search vector abs. value= 0.127E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424525313162E+03 -0.21174E-01 -0.10019E+00 1568 0.238E+00 0.247E-01
DAV: 2 -0.424528110626E+03 -0.27975E-02 -0.30019E-02 1776 0.352E-01 0.128E-01
DAV: 3 -0.424528031367E+03 0.79259E-04 -0.39863E-04 1904 0.522E-02 0.821E-02
DAV: 4 -0.424528083524E+03 -0.52157E-04 -0.59696E-04 1816 0.563E-02 0.355E-02
DAV: 5 -0.424528074673E+03 0.88508E-05 -0.13760E-04 1776 0.277E-02 0.223E-02
DAV: 6 -0.424528074573E+03 0.99441E-07 -0.48500E-05 1608 0.190E-02
29 F= -.42452807E+03 E0= -.42452127E+03 d E =-.239276E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.023928 1 .order -0.023934 -0.024665 -0.023203
step: 0.1392(harm= 0.5871) dis= 0.03862 next Energy= -424.712228 (dE=-0.208E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424565540006E+03 -0.37465E-01 -0.90126E+00 1568 0.713E+00 0.749E-01
DAV: 2 -0.424591101733E+03 -0.25562E-01 -0.27491E-01 1784 0.106E+00 0.384E-01
DAV: 3 -0.424590396497E+03 0.70524E-03 -0.37120E-03 1920 0.160E-01 0.248E-01
DAV: 4 -0.424590921135E+03 -0.52464E-03 -0.58420E-03 1816 0.174E-01 0.113E-01
DAV: 5 -0.424590822374E+03 0.98761E-04 -0.12530E-03 1816 0.840E-02 0.712E-02
DAV: 6 -0.424590804549E+03 0.17825E-04 -0.45634E-04 2008 0.572E-02 0.347E-02
DAV: 7 -0.424590833867E+03 -0.29317E-04 -0.13965E-04 1720 0.242E-02 0.195E-02
DAV: 8 -0.424590852986E+03 -0.19120E-04 -0.81605E-06 1184 0.941E-03 0.108E-02
DAV: 9 -0.424590881098E+03 -0.28112E-04 -0.18942E-05 1436 0.106E-02 0.513E-03
DAV: 10 -0.424590887667E+03 -0.65691E-05 -0.35215E-06 1176 0.471E-03
30 F= -.42459089E+03 E0= -.42458434E+03 d E =-.867407E-01
curvature: -1.80 expect dE=-0.773E+00 dE for cont linesearch -0.410E-01
ZBRENT: increasing intervall
opt : 0.3480 next Energy= -424.676203 (dE=-0.172E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424572164345E+03 0.18717E-01 -0.36013E+01 1568 0.142E+01 0.151E+00
DAV: 2 -0.424677275339E+03 -0.10511E+00 -0.11367E+00 1776 0.215E+00 0.775E-01
DAV: 3 -0.424674253263E+03 0.30221E-02 -0.16494E-02 1920 0.337E-01 0.509E-01
DAV: 4 -0.424676071497E+03 -0.18182E-02 -0.26790E-02 1816 0.372E-01 0.246E-01
DAV: 5 -0.424675654496E+03 0.41700E-03 -0.53191E-03 1816 0.174E-01 0.163E-01
DAV: 6 -0.424675458380E+03 0.19612E-03 -0.17504E-03 1976 0.113E-01 0.861E-02
DAV: 7 -0.424675548884E+03 -0.90503E-04 -0.80804E-04 1688 0.594E-02 0.406E-02
DAV: 8 -0.424675603212E+03 -0.54328E-04 -0.68184E-05 1912 0.229E-02 0.231E-02
DAV: 9 -0.424675680106E+03 -0.76894E-04 -0.65115E-05 1676 0.203E-02 0.129E-02
DAV: 10 -0.424675707239E+03 -0.27133E-04 -0.12405E-05 1296 0.888E-03 0.804E-03
DAV: 11 -0.424675742925E+03 -0.35686E-04 -0.14762E-05 1332 0.929E-03 0.373E-03
DAV: 12 -0.424675760325E+03 -0.17399E-04 -0.29353E-06 1200 0.379E-03 0.370E-03
DAV: 13 -0.424675779756E+03 -0.19431E-04 -0.13642E-06 1104 0.361E-03 0.209E-03
DAV: 14 -0.424675793320E+03 -0.13564E-04 -0.36308E-06 1184 0.498E-03 0.238E-03
DAV: 15 -0.424675796670E+03 -0.33501E-05 -0.72639E-07 1120 0.242E-03
31 F= -.42467580E+03 E0= -.42466974E+03 d E =-.171650E+00
curvature: -3.74 expect dE=-0.127E+01 dE for cont linesearch -0.220E-01
ZBRENT: increasing intervall
opt : 0.7655 next Energy= -424.679515 (dE=-0.175E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424217743685E+03 0.45805E+00 -0.14322E+02 1568 0.284E+01 0.312E+00
DAV: 2 -0.424676721828E+03 -0.45898E+00 -0.50626E+00 1768 0.444E+00 0.160E+00
DAV: 3 -0.424661700466E+03 0.15021E-01 -0.87498E-02 1888 0.769E-01 0.107E+00
DAV: 4 -0.424666931833E+03 -0.52314E-02 -0.13196E-01 1800 0.818E-01 0.541E-01
DAV: 5 -0.424666026753E+03 0.90508E-03 -0.22593E-02 1816 0.359E-01 0.377E-01
DAV: 6 -0.424664641726E+03 0.13850E-02 -0.72075E-03 2024 0.237E-01 0.208E-01
DAV: 7 -0.424664838465E+03 -0.19674E-03 -0.46218E-03 1688 0.142E-01 0.840E-02
DAV: 8 -0.424665004739E+03 -0.16627E-03 -0.42575E-04 2024 0.539E-02 0.435E-02
DAV: 9 -0.424665204417E+03 -0.19968E-03 -0.24342E-04 1728 0.369E-02 0.244E-02
DAV: 10 -0.424665280574E+03 -0.76157E-04 -0.38683E-05 1672 0.157E-02 0.135E-02
DAV: 11 -0.424665380263E+03 -0.99689E-04 -0.42695E-05 1608 0.151E-02 0.724E-03
DAV: 12 -0.424665424622E+03 -0.44359E-04 -0.42823E-06 1200 0.522E-03 0.594E-03
DAV: 13 -0.424665482990E+03 -0.58368E-04 -0.68577E-06 1144 0.807E-03 0.273E-03
DAV: 14 -0.424665508811E+03 -0.25822E-04 -0.82699E-06 1232 0.657E-03 0.429E-03
DAV: 15 -0.424665519848E+03 -0.11037E-04 -0.13124E-06 1168 0.355E-03 0.259E-03
DAV: 16 -0.424665529891E+03 -0.10043E-04 -0.20219E-06 1176 0.338E-03 0.140E-03
DAV: 17 -0.424665537409E+03 -0.75187E-05 -0.39859E-07 1160 0.230E-03
32 F= -.42466554E+03 E0= -.42466061E+03 d E =-.161390E+00
curvature: -0.63 expect dE=-0.745E+00 dE for cont linesearch -0.641E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5285 next Energy= -424.700468 (dE=-0.196E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424573819287E+03 0.91711E-01 -0.46696E+01 1568 0.162E+01 0.166E+00
DAV: 2 -0.424704396704E+03 -0.13058E+00 -0.14052E+00 1768 0.242E+00 0.862E-01
DAV: 3 -0.424701338262E+03 0.30584E-02 -0.25444E-02 1912 0.388E-01 0.539E-01
DAV: 4 -0.424702163974E+03 -0.82571E-03 -0.13306E-02 1832 0.298E-01 0.186E-01
DAV: 5 -0.424702933888E+03 -0.76991E-03 -0.46962E-03 1824 0.165E-01 0.114E-01
DAV: 6 -0.424702981460E+03 -0.47572E-04 -0.10920E-03 1864 0.971E-02 0.727E-02
DAV: 7 -0.424703071607E+03 -0.90147E-04 -0.56536E-04 1720 0.505E-02 0.466E-02
DAV: 8 -0.424703143605E+03 -0.71998E-04 -0.65737E-05 1720 0.259E-02 0.221E-02
DAV: 9 -0.424703230380E+03 -0.86774E-04 -0.90918E-05 1776 0.227E-02 0.130E-02
DAV: 10 -0.424703262660E+03 -0.32280E-04 -0.10353E-05 1264 0.885E-03 0.837E-03
DAV: 11 -0.424703295700E+03 -0.33040E-04 -0.13472E-05 1252 0.926E-03 0.454E-03
DAV: 12 -0.424703309830E+03 -0.14131E-04 -0.45501E-06 1208 0.533E-03 0.383E-03
DAV: 13 -0.424703332457E+03 -0.22627E-04 -0.27893E-06 1120 0.398E-03 0.312E-03
DAV: 14 -0.424703343853E+03 -0.11396E-04 -0.20007E-06 1200 0.357E-03 0.204E-03
DAV: 15 -0.424703348475E+03 -0.46223E-05 -0.11690E-06 1176 0.263E-03
33 F= -.42470335E+03 E0= -.42469776E+03 d E =-.199201E+00
curvature: -2.43 expect dE=-0.131E+01 dE for cont linesearch -0.124E-03
trial: gam= 0.54491 g(F)= 0.538E+00 g(S)= 0.000E+00 ort = 0.254E-01 (trialstep = 0.134E+00)
search vector abs. value= 0.433E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424755897378E+03 -0.52554E-01 -0.38598E+00 1576 0.468E+00 0.529E-01
DAV: 2 -0.424767546594E+03 -0.11649E-01 -0.12514E-01 1808 0.729E-01 0.289E-01
DAV: 3 -0.424767099003E+03 0.44759E-03 -0.28659E-03 1944 0.156E-01 0.179E-01
DAV: 4 -0.424767291948E+03 -0.19295E-03 -0.23836E-03 1800 0.120E-01 0.840E-02
DAV: 5 -0.424767277664E+03 0.14285E-04 -0.51073E-04 1824 0.601E-02 0.450E-02
DAV: 6 -0.424767296286E+03 -0.18622E-04 -0.23516E-04 1936 0.463E-02 0.226E-02
DAV: 7 -0.424767308676E+03 -0.12390E-04 -0.65396E-05 1744 0.182E-02 0.153E-02
DAV: 8 -0.424767314326E+03 -0.56503E-05 -0.91010E-06 1160 0.988E-03
34 F= -.42476731E+03 E0= -.42476202E+03 d E =-.639659E-01
trial-energy change: -0.063966 1 .order -0.063963 -0.073715 -0.054210
step: 0.5047(harm= 0.5047) dis= 0.09698 next Energy= -424.842645 (dE=-0.139E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424755385274E+03 0.11923E-01 -0.29776E+01 1568 0.130E+01 0.148E+00
DAV: 2 -0.424847118005E+03 -0.91733E-01 -0.98562E-01 1824 0.205E+00 0.813E-01
DAV: 3 -0.424843533086E+03 0.35849E-02 -0.22505E-02 1928 0.439E-01 0.510E-01
DAV: 4 -0.424845168637E+03 -0.16356E-02 -0.21845E-02 1816 0.355E-01 0.247E-01
DAV: 5 -0.424844954655E+03 0.21398E-03 -0.41282E-03 1824 0.168E-01 0.134E-01
DAV: 6 -0.424845087687E+03 -0.13303E-03 -0.18226E-03 1944 0.134E-01 0.633E-02
DAV: 7 -0.424845201343E+03 -0.11366E-03 -0.60585E-04 1704 0.538E-02 0.416E-02
DAV: 8 -0.424845245624E+03 -0.44282E-04 -0.69341E-05 1720 0.263E-02 0.253E-02
DAV: 9 -0.424845320957E+03 -0.75333E-04 -0.73988E-05 1720 0.207E-02 0.149E-02
DAV: 10 -0.424845347498E+03 -0.26540E-04 -0.99458E-06 1248 0.107E-02 0.907E-03
DAV: 11 -0.424845380888E+03 -0.33390E-04 -0.24838E-05 1432 0.132E-02 0.591E-03
DAV: 12 -0.424845391255E+03 -0.10367E-04 -0.51045E-06 1192 0.564E-03 0.525E-03
DAV: 13 -0.424845410688E+03 -0.19433E-04 -0.39330E-06 1128 0.554E-03 0.287E-03
DAV: 14 -0.424845426613E+03 -0.15925E-04 -0.25189E-06 1184 0.410E-03 0.254E-03
DAV: 15 -0.424845437223E+03 -0.10610E-04 -0.13784E-06 1176 0.293E-03 0.180E-03
DAV: 16 -0.424845441870E+03 -0.46469E-05 -0.78242E-07 1152 0.252E-03
35 F= -.42484544E+03 E0= -.42484096E+03 d E =-.142093E+00
curvature: -1.98 expect dE=-0.723E+00 dE for cont linesearch -0.162E-03
trial: gam= 0.80365 g(F)= 0.365E+00 g(S)= 0.000E+00 ort = 0.188E-01 (trialstep = 0.208E+00)
search vector abs. value= 0.319E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424892678864E+03 -0.47242E-01 -0.81310E+00 1568 0.677E+00 0.752E-01
DAV: 2 -0.424915473649E+03 -0.22795E-01 -0.24985E-01 1808 0.104E+00 0.382E-01
DAV: 3 -0.424914900361E+03 0.57329E-03 -0.64747E-03 1904 0.207E-01 0.240E-01
DAV: 4 -0.424915014655E+03 -0.11429E-03 -0.27236E-03 1856 0.143E-01 0.104E-01
DAV: 5 -0.424915127768E+03 -0.11311E-03 -0.11980E-03 1824 0.813E-02 0.589E-02
DAV: 6 -0.424915120178E+03 0.75899E-05 -0.26443E-04 1888 0.494E-02 0.378E-02
DAV: 7 -0.424915142041E+03 -0.21863E-04 -0.20357E-04 1776 0.325E-02 0.241E-02
DAV: 8 -0.424915148348E+03 -0.63076E-05 -0.17781E-05 1352 0.120E-02
36 F= -.42491515E+03 E0= -.42491104E+03 d E =-.697065E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.069706 1 .order -0.069638 -0.079062 -0.060215
step: 0.8311(harm= 0.8715) dis= 0.10285 next Energy= -425.011268 (dE=-0.166E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424795289561E+03 0.11985E+00 -0.73026E+01 1568 0.203E+01 0.230E+00
DAV: 2 -0.425013572590E+03 -0.21828E+00 -0.23977E+00 1800 0.316E+00 0.117E+00
DAV: 3 -0.425007345531E+03 0.62271E-02 -0.62628E-02 1904 0.651E-01 0.754E-01
DAV: 4 -0.425007903141E+03 -0.55761E-03 -0.38694E-02 1832 0.497E-01 0.351E-01
DAV: 5 -0.425008585606E+03 -0.68246E-03 -0.11436E-02 1832 0.249E-01 0.207E-01
DAV: 6 -0.425008515931E+03 0.69675E-04 -0.27199E-03 2128 0.167E-01 0.122E-01
DAV: 7 -0.425008729357E+03 -0.21343E-03 -0.24947E-03 1720 0.112E-01 0.705E-02
DAV: 8 -0.425008779156E+03 -0.49800E-04 -0.18381E-04 1792 0.376E-02 0.449E-02
DAV: 9 -0.425008887149E+03 -0.10799E-03 -0.31610E-04 1728 0.461E-02 0.249E-02
DAV: 10 -0.425008931521E+03 -0.44372E-04 -0.56018E-05 1784 0.204E-02 0.191E-02
DAV: 11 -0.425008974073E+03 -0.42552E-04 -0.34191E-05 1480 0.169E-02 0.866E-03
DAV: 12 -0.425009024376E+03 -0.50303E-04 -0.33802E-05 1664 0.142E-02 0.849E-03
DAV: 13 -0.425009057549E+03 -0.33173E-04 -0.33484E-06 1168 0.562E-03 0.626E-03
DAV: 14 -0.425009113322E+03 -0.55772E-04 -0.90539E-06 1128 0.824E-03 0.237E-03
DAV: 15 -0.425009131112E+03 -0.17791E-04 -0.46070E-06 1232 0.471E-03 0.340E-03
DAV: 16 -0.425009145021E+03 -0.13909E-04 -0.10924E-06 1160 0.251E-03 0.265E-03
DAV: 17 -0.425009161146E+03 -0.16125E-04 -0.21919E-06 1192 0.389E-03 0.121E-03
DAV: 18 -0.425009165175E+03 -0.40294E-05 -0.61789E-07 1120 0.210E-03
37 F= -.42500917E+03 E0= -.42500612E+03 d E =-.163723E+00
curvature: -3.64 expect dE=-0.188E+01 dE for cont linesearch -0.581E-05
trial: gam= 1.65748 g(F)= 0.515E+00 g(S)= 0.000E+00 ort = 0.226E-02 (trialstep = 0.114E+00)
search vector abs. value= 0.929E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425044062623E+03 -0.34901E-01 -0.70307E+00 1568 0.624E+00 0.668E-01
DAV: 2 -0.425062946626E+03 -0.18884E-01 -0.20383E-01 1760 0.924E-01 0.330E-01
DAV: 3 -0.425062704720E+03 0.24191E-03 -0.41302E-03 1880 0.158E-01 0.214E-01
DAV: 4 -0.425062879881E+03 -0.17516E-03 -0.27344E-03 1808 0.132E-01 0.984E-02
DAV: 5 -0.425062910110E+03 -0.30229E-04 -0.97198E-04 1800 0.739E-02 0.541E-02
DAV: 6 -0.425062892467E+03 0.17643E-04 -0.17875E-04 1912 0.404E-02 0.352E-02
DAV: 7 -0.425062907197E+03 -0.14730E-04 -0.20340E-04 1728 0.326E-02 0.189E-02
DAV: 8 -0.425062910227E+03 -0.30305E-05 -0.12241E-05 1232 0.119E-02
38 F= -.42506291E+03 E0= -.42506029E+03 d E =-.537451E-01
trial-energy change: -0.053745 1 .order -0.053503 -0.059253 -0.047752
step: 0.4344(harm= 0.5884) dis= 0.09307 next Energy= -425.135198 (dE=-0.126E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.424985006540E+03 0.77901E-01 -0.55136E+01 1568 0.175E+01 0.192E+00
DAV: 2 -0.425140610199E+03 -0.15560E+00 -0.16973E+00 1768 0.264E+00 0.942E-01
DAV: 3 -0.425138115515E+03 0.24947E-02 -0.37290E-02 1888 0.476E-01 0.625E-01
DAV: 4 -0.425139037386E+03 -0.92187E-03 -0.27441E-02 1824 0.402E-01 0.298E-01
DAV: 5 -0.425139403065E+03 -0.36568E-03 -0.76915E-03 1824 0.206E-01 0.173E-01
DAV: 6 -0.425139177509E+03 0.22556E-03 -0.16295E-03 1976 0.124E-01 0.105E-01
DAV: 7 -0.425139287139E+03 -0.10963E-03 -0.18430E-03 1768 0.953E-02 0.499E-02
DAV: 8 -0.425139313799E+03 -0.26661E-04 -0.11643E-04 1864 0.342E-02 0.278E-02
DAV: 9 -0.425139375151E+03 -0.61352E-04 -0.15121E-04 1720 0.286E-02 0.188E-02
DAV: 10 -0.425139404860E+03 -0.29709E-04 -0.16377E-05 1384 0.124E-02 0.126E-02
DAV: 11 -0.425139441675E+03 -0.36815E-04 -0.34594E-05 1488 0.167E-02 0.580E-03
DAV: 12 -0.425139456569E+03 -0.14894E-04 -0.90940E-06 1200 0.726E-03 0.575E-03
DAV: 13 -0.425139490281E+03 -0.33711E-04 -0.41791E-06 1112 0.497E-03 0.403E-03
DAV: 14 -0.425139511493E+03 -0.21212E-04 -0.29001E-06 1168 0.416E-03 0.233E-03
DAV: 15 -0.425139523755E+03 -0.12262E-04 -0.19287E-06 1192 0.312E-03 0.169E-03
DAV: 16 -0.425139533741E+03 -0.99862E-05 -0.98243E-07 1152 0.213E-03
39 F= -.42513953E+03 E0= -.42513809E+03 d E =-.130369E+00
curvature: -4.71 expect dE=-0.280E+01 dE for cont linesearch -0.491E-03
trial: gam= 0.64541 g(F)= 0.593E+00 g(S)= 0.000E+00 ort = 0.311E-01 (trialstep = 0.178E+00)
search vector abs. value= 0.450E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425200219755E+03 -0.60696E-01 -0.98511E+00 1568 0.740E+00 0.833E-01
DAV: 2 -0.425229805569E+03 -0.29586E-01 -0.32408E-01 1808 0.117E+00 0.421E-01
DAV: 3 -0.425228638503E+03 0.11671E-02 -0.70606E-03 1928 0.227E-01 0.271E-01
DAV: 4 -0.425228625964E+03 0.12540E-04 -0.54217E-03 1768 0.193E-01 0.120E-01
DAV: 5 -0.425228661638E+03 -0.35674E-04 -0.14676E-03 1800 0.908E-02 0.724E-02
DAV: 6 -0.425228672801E+03 -0.11163E-04 -0.46269E-04 1872 0.634E-02 0.381E-02
DAV: 7 -0.425228693068E+03 -0.20267E-04 -0.20094E-04 1704 0.311E-02 0.262E-02
DAV: 8 -0.425228696169E+03 -0.31007E-05 -0.12310E-05 1160 0.110E-02
40 F= -.42522870E+03 E0= -.42522774E+03 d E =-.891624E-01
trial-energy change: -0.089162 1 .order -0.089116 -0.109300 -0.068932
step: 0.4826(harm= 0.4826) dis= 0.07518 next Energy= -425.287503 (dE=-0.148E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425208797806E+03 0.19895E-01 -0.28618E+01 1568 0.126E+01 0.141E+00
DAV: 2 -0.425294971156E+03 -0.86173E-01 -0.94040E-01 1792 0.199E+00 0.726E-01
DAV: 3 -0.425291285454E+03 0.36857E-02 -0.19829E-02 1920 0.386E-01 0.468E-01
DAV: 4 -0.425291239386E+03 0.46068E-04 -0.17706E-02 1800 0.342E-01 0.210E-01
DAV: 5 -0.425291284220E+03 -0.44834E-04 -0.41235E-03 1808 0.153E-01 0.127E-01
DAV: 6 -0.425291342202E+03 -0.57982E-04 -0.14441E-03 1936 0.112E-01 0.642E-02
DAV: 7 -0.425291408476E+03 -0.66274E-04 -0.54894E-04 1696 0.509E-02 0.435E-02
DAV: 8 -0.425291424727E+03 -0.16250E-04 -0.40855E-05 1720 0.200E-02 0.248E-02
DAV: 9 -0.425291455245E+03 -0.30518E-04 -0.70196E-05 1728 0.203E-02 0.117E-02
DAV: 10 -0.425291465858E+03 -0.10613E-04 -0.81033E-06 1248 0.980E-03 0.762E-03
DAV: 11 -0.425291483996E+03 -0.18138E-04 -0.14199E-05 1336 0.101E-02 0.505E-03
DAV: 12 -0.425291489201E+03 -0.52049E-05 -0.45002E-06 1136 0.533E-03
41 F= -.42529149E+03 E0= -.42529139E+03 d E =-.151955E+00
curvature: -1.77 expect dE=-0.612E+00 dE for cont linesearch -0.311E-03
trial: gam= 0.60186 g(F)= 0.345E+00 g(S)= 0.000E+00 ort = 0.281E-01 (trialstep = 0.239E+00)
search vector abs. value= 0.201E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425330743019E+03 -0.39259E-01 -0.98054E+00 1568 0.741E+00 0.810E-01
DAV: 2 -0.425359203197E+03 -0.28460E-01 -0.32282E-01 1808 0.118E+00 0.417E-01
DAV: 3 -0.425358042215E+03 0.11610E-02 -0.10138E-02 1920 0.255E-01 0.268E-01
DAV: 4 -0.425357720414E+03 0.32180E-03 -0.29769E-03 2056 0.156E-01 0.120E-01
DAV: 5 -0.425357874782E+03 -0.15437E-03 -0.14804E-03 1848 0.896E-02 0.660E-02
DAV: 6 -0.425357868757E+03 0.60251E-05 -0.62047E-04 2064 0.711E-02 0.372E-02
DAV: 7 -0.425357892931E+03 -0.24174E-04 -0.20696E-04 1704 0.294E-02 0.287E-02
DAV: 8 -0.425357896497E+03 -0.35659E-05 -0.77637E-06 1168 0.993E-03
42 F= -.42535790E+03 E0= -.42535783E+03 d E =-.664073E-01
trial-energy change: -0.066407 1 .order -0.066449 -0.086641 -0.046258
step: 0.5130(harm= 0.5130) dis= 0.06013 next Energy= -425.384433 (dE=-0.929E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425351232236E+03 0.66607E-02 -0.12840E+01 1568 0.850E+00 0.929E-01
DAV: 2 -0.425388081375E+03 -0.36849E-01 -0.41777E-01 1800 0.134E+00 0.477E-01
DAV: 3 -0.425386557291E+03 0.15241E-02 -0.13149E-02 1920 0.292E-01 0.306E-01
DAV: 4 -0.425386157284E+03 0.40001E-03 -0.40626E-03 2040 0.181E-01 0.137E-01
DAV: 5 -0.425386355933E+03 -0.19865E-03 -0.19092E-03 1848 0.103E-01 0.757E-02
DAV: 6 -0.425386355491E+03 0.44268E-06 -0.77783E-04 2064 0.799E-02 0.427E-02
DAV: 7 -0.425386386653E+03 -0.31162E-04 -0.27705E-04 1728 0.341E-02 0.344E-02
DAV: 8 -0.425386392689E+03 -0.60363E-05 -0.10203E-05 1208 0.107E-02
43 F= -.42538639E+03 E0= -.42538638E+03 d E =-.949035E-01
curvature: -1.42 expect dE=-0.271E+00 dE for cont linesearch -0.141E-03
trial: gam= 0.74156 g(F)= 0.190E+00 g(S)= 0.000E+00 ort = 0.141E-01 (trialstep = 0.294E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425415724679E+03 -0.29338E-01 -0.79375E+00 1568 0.661E+00 0.678E-01
DAV: 2 -0.425435518391E+03 -0.19794E-01 -0.21961E-01 1776 0.950E-01 0.352E-01
DAV: 3 -0.425434894993E+03 0.62340E-03 -0.44466E-03 1880 0.169E-01 0.228E-01
DAV: 4 -0.425434941479E+03 -0.46486E-04 -0.39882E-03 1824 0.165E-01 0.926E-02
DAV: 5 -0.425434992145E+03 -0.50666E-04 -0.86557E-04 1800 0.746E-02 0.622E-02
DAV: 6 -0.425434988409E+03 0.37361E-05 -0.39647E-04 1856 0.559E-02 0.301E-02
DAV: 7 -0.425435007035E+03 -0.18626E-04 -0.13356E-04 1728 0.241E-02 0.186E-02
DAV: 8 -0.425435023660E+03 -0.16625E-04 -0.12594E-05 1224 0.114E-02 0.741E-03
DAV: 9 -0.425435041117E+03 -0.17456E-04 -0.14342E-05 1336 0.878E-03 0.518E-03
DAV: 10 -0.425435045981E+03 -0.48645E-05 -0.24545E-06 1144 0.452E-03
44 F= -.42543505E+03 E0= -.42543512E+03 d E =-.486533E-01
trial-energy change: -0.048653 1 .order -0.048182 -0.058943 -0.037421
step: 0.6851(harm= 0.8049) dis= 0.06877 next Energy= -425.461064 (dE=-0.747E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425427973379E+03 0.70677E-02 -0.14071E+01 1568 0.882E+00 0.902E-01
DAV: 2 -0.425463547006E+03 -0.35574E-01 -0.39635E-01 1784 0.127E+00 0.472E-01
DAV: 3 -0.425462337619E+03 0.12094E-02 -0.83446E-03 1864 0.233E-01 0.309E-01
DAV: 4 -0.425462372758E+03 -0.35140E-04 -0.78231E-03 1832 0.230E-01 0.129E-01
DAV: 5 -0.425462440542E+03 -0.67784E-04 -0.15750E-03 1832 0.101E-01 0.885E-02
DAV: 6 -0.425462421877E+03 0.18665E-04 -0.80873E-04 1896 0.792E-02 0.409E-02
DAV: 7 -0.425462450555E+03 -0.28678E-04 -0.26290E-04 1704 0.339E-02 0.247E-02
DAV: 8 -0.425462468975E+03 -0.18419E-04 -0.25116E-05 1472 0.154E-02 0.101E-02
DAV: 9 -0.425462488765E+03 -0.19790E-04 -0.21256E-05 1408 0.108E-02 0.641E-03
DAV: 10 -0.425462494787E+03 -0.60217E-05 -0.38883E-06 1144 0.569E-03
45 F= -.42546249E+03 E0= -.42546269E+03 d E =-.761021E-01
curvature: -2.50 expect dE=-0.494E+00 dE for cont linesearch -0.144E-03
trial: gam= 0.96061 g(F)= 0.198E+00 g(S)= 0.000E+00 ort = 0.872E-02 (trialstep = 0.343E+00)
search vector abs. value= 0.143E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425468518783E+03 -0.60300E-02 -0.15404E+01 1568 0.920E+00 0.973E-01
DAV: 2 -0.425510909591E+03 -0.42391E-01 -0.47502E-01 1784 0.140E+00 0.502E-01
DAV: 3 -0.425509013167E+03 0.18964E-02 -0.11460E-02 1896 0.276E-01 0.323E-01
DAV: 4 -0.425508586293E+03 0.42687E-03 -0.66237E-03 1824 0.223E-01 0.137E-01
DAV: 5 -0.425508745436E+03 -0.15914E-03 -0.21844E-03 1816 0.107E-01 0.880E-02
DAV: 6 -0.425508745780E+03 -0.34363E-06 -0.71619E-04 1864 0.739E-02 0.493E-02
DAV: 7 -0.425508773037E+03 -0.27257E-04 -0.31655E-04 1728 0.381E-02 0.317E-02
DAV: 8 -0.425508777151E+03 -0.41141E-05 -0.22421E-05 1368 0.147E-02
46 F= -.42550878E+03 E0= -.42550935E+03 d E =-.462824E-01
trial-energy change: -0.046282 1 .order -0.045944 -0.070731 -0.021158
step: 0.4810(harm= 0.4890) dis= 0.05157 next Energy= -425.513069 (dE=-0.506E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425506799750E+03 0.19733E-02 -0.25104E+00 1568 0.371E+00 0.399E-01
DAV: 2 -0.425513622633E+03 -0.68229E-02 -0.76821E-02 1784 0.562E-01 0.201E-01
DAV: 3 -0.425513339712E+03 0.28292E-03 -0.19555E-03 1888 0.113E-01 0.129E-01
DAV: 4 -0.425513282909E+03 0.56803E-04 -0.10239E-03 1816 0.882E-02 0.538E-02
DAV: 5 -0.425513318642E+03 -0.35734E-04 -0.33131E-04 1800 0.423E-02 0.346E-02
DAV: 6 -0.425513322502E+03 -0.38592E-05 -0.12657E-04 1792 0.309E-02 0.189E-02
DAV: 7 -0.425513329639E+03 -0.71373E-05 -0.49243E-05 1696 0.146E-02
47 F= -.42551333E+03 E0= -.42551404E+03 d E =-.508349E-01
curvature: -1.69 expect dE=-0.219E+00 dE for cont linesearch -0.758E-05
trial: gam= 0.54780 g(F)= 0.129E+00 g(S)= 0.000E+00 ort = 0.253E-02 (trialstep = 0.370E+00)
search vector abs. value= 0.561E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425516118419E+03 -0.27959E-02 -0.94021E+00 1576 0.726E+00 0.760E-01
DAV: 2 -0.425544585455E+03 -0.28467E-01 -0.32025E-01 1816 0.114E+00 0.397E-01
DAV: 3 -0.425543287126E+03 0.12983E-02 -0.90440E-03 1904 0.231E-01 0.252E-01
DAV: 4 -0.425542840296E+03 0.44683E-03 -0.21011E-03 1944 0.139E-01 0.110E-01
DAV: 5 -0.425543021796E+03 -0.18150E-03 -0.18409E-03 1840 0.923E-02 0.676E-02
DAV: 6 -0.425542984953E+03 0.36844E-04 -0.54594E-04 1936 0.635E-02 0.382E-02
DAV: 7 -0.425543006434E+03 -0.21482E-04 -0.22639E-04 1744 0.315E-02 0.257E-02
DAV: 8 -0.425543006269E+03 0.16586E-06 -0.74171E-06 1112 0.802E-03
48 F= -.42554301E+03 E0= -.42554380E+03 d E =-.296766E-01
trial-energy change: -0.029677 1 .order -0.029503 -0.048455 -0.010550
step: 0.4700(harm= 0.4734) dis= 0.02954 next Energy= -425.544428 (dE=-0.311E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425542689216E+03 0.31722E-03 -0.68278E-01 1584 0.195E+00 0.206E-01
DAV: 2 -0.425544758122E+03 -0.20689E-02 -0.23363E-02 1800 0.310E-01 0.108E-01
DAV: 3 -0.425544664441E+03 0.93681E-04 -0.71478E-04 1896 0.652E-02 0.683E-02
DAV: 4 -0.425544635726E+03 0.28715E-04 -0.15779E-04 1872 0.380E-02 0.308E-02
DAV: 5 -0.425544651862E+03 -0.16136E-04 -0.13763E-04 1728 0.256E-02 0.184E-02
DAV: 6 -0.425544650181E+03 0.16813E-05 -0.39675E-05 1504 0.179E-02
49 F= -.42554465E+03 E0= -.42554546E+03 d E =-.313205E-01
curvature: -1.01 expect dE=-0.775E-01 dE for cont linesearch -0.199E-04
trial: gam= 0.61776 g(F)= 0.764E-01 g(S)= 0.000E+00 ort = 0.332E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.295E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425554938348E+03 -0.10286E-01 -0.41965E+00 1568 0.485E+00 0.573E-01
DAV: 2 -0.425566936367E+03 -0.11998E-01 -0.13342E-01 1768 0.746E-01 0.266E-01
DAV: 3 -0.425566238955E+03 0.69741E-03 -0.22766E-03 1904 0.139E-01 0.170E-01
DAV: 4 -0.425566206890E+03 0.32065E-04 -0.31612E-03 1840 0.149E-01 0.747E-02
DAV: 5 -0.425566194833E+03 0.12058E-04 -0.78555E-04 1768 0.672E-02 0.562E-02
DAV: 6 -0.425566177190E+03 0.17642E-04 -0.34713E-04 1952 0.491E-02 0.249E-02
DAV: 7 -0.425566188755E+03 -0.11565E-04 -0.74987E-05 1776 0.182E-02 0.128E-02
DAV: 8 -0.425566191933E+03 -0.31781E-05 -0.37805E-06 1168 0.640E-03
50 F= -.42556619E+03 E0= -.42556717E+03 d E =-.215418E-01
trial-energy change: -0.021542 1 .order -0.021541 -0.030603 -0.012479
step: 0.6590(harm= 0.6590) dis= 0.02582 next Energy= -425.570488 (dE=-0.258E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425565391650E+03 0.79711E-03 -0.19923E+00 1568 0.334E+00 0.395E-01
DAV: 2 -0.425571071475E+03 -0.56798E-02 -0.63255E-02 1784 0.515E-01 0.183E-01
DAV: 3 -0.425570733821E+03 0.33765E-03 -0.10918E-03 1912 0.960E-02 0.117E-01
DAV: 4 -0.425570717510E+03 0.16311E-04 -0.15071E-03 1848 0.103E-01 0.510E-02
DAV: 5 -0.425570715021E+03 0.24897E-05 -0.37966E-04 1768 0.468E-02 0.389E-02
DAV: 6 -0.425570708512E+03 0.65085E-05 -0.16850E-04 1888 0.339E-02 0.172E-02
DAV: 7 -0.425570715009E+03 -0.64970E-05 -0.33808E-05 1544 0.126E-02
51 F= -.42557072E+03 E0= -.42557179E+03 d E =-.260648E-01
curvature: -1.24 expect dE=-0.886E-01 dE for cont linesearch -0.484E-05
trial: gam= 0.96773 g(F)= 0.715E-01 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.374E+00)
search vector abs. value= 0.350E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425573504346E+03 -0.27958E-02 -0.56033E+00 1568 0.557E+00 0.622E-01
DAV: 2 -0.425589814199E+03 -0.16310E-01 -0.18138E-01 1768 0.867E-01 0.301E-01
DAV: 3 -0.425588965713E+03 0.84849E-03 -0.37394E-03 1872 0.160E-01 0.194E-01
DAV: 4 -0.425588782160E+03 0.18355E-03 -0.27405E-03 1840 0.142E-01 0.836E-02
DAV: 5 -0.425588827346E+03 -0.45186E-04 -0.91833E-04 1800 0.679E-02 0.548E-02
DAV: 6 -0.425588822867E+03 0.44794E-05 -0.25472E-04 1856 0.448E-02 0.295E-02
DAV: 7 -0.425588836602E+03 -0.13735E-04 -0.10655E-04 1728 0.219E-02 0.173E-02
DAV: 8 -0.425588839256E+03 -0.26540E-05 -0.67986E-06 1168 0.866E-03
52 F= -.42558884E+03 E0= -.42559038E+03 d E =-.181242E-01
trial-energy change: -0.018124 1 .order -0.017944 -0.027160 -0.008728
step: 0.5378(harm= 0.5515) dis= 0.01973 next Energy= -425.590760 (dE=-0.200E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425588056448E+03 0.78015E-03 -0.10694E+00 1568 0.243E+00 0.272E-01
DAV: 2 -0.425591166337E+03 -0.31099E-02 -0.34707E-02 1768 0.379E-01 0.132E-01
DAV: 3 -0.425591006960E+03 0.15938E-03 -0.77166E-04 1880 0.718E-02 0.842E-02
DAV: 4 -0.425590975961E+03 0.30999E-04 -0.48292E-04 1840 0.601E-02 0.361E-02
DAV: 5 -0.425590989019E+03 -0.13058E-04 -0.16663E-04 1776 0.291E-02 0.233E-02
DAV: 6 -0.425590989778E+03 -0.75915E-06 -0.47930E-05 1608 0.196E-02
53 F= -.42559099E+03 E0= -.42559269E+03 d E =-.202748E-01
curvature: -1.32 expect dE=-0.760E-01 dE for cont linesearch -0.101E-04
trial: gam= 0.77928 g(F)= 0.575E-01 g(S)= 0.000E+00 ort = 0.164E-02 (trialstep = 0.407E+00)
search vector abs. value= 0.272E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425591567668E+03 -0.57865E-03 -0.59215E+00 1576 0.575E+00 0.580E-01
DAV: 2 -0.425608594722E+03 -0.17027E-01 -0.19058E-01 1768 0.886E-01 0.299E-01
DAV: 3 -0.425607861368E+03 0.73335E-03 -0.48197E-03 1880 0.167E-01 0.194E-01
DAV: 4 -0.425607600164E+03 0.26120E-03 -0.16500E-03 1896 0.117E-01 0.818E-02
DAV: 5 -0.425607691586E+03 -0.91422E-04 -0.89203E-04 1808 0.659E-02 0.514E-02
DAV: 6 -0.425607681506E+03 0.10080E-04 -0.32569E-04 1976 0.495E-02 0.269E-02
DAV: 7 -0.425607691867E+03 -0.10361E-04 -0.97778E-05 1704 0.201E-02 0.184E-02
DAV: 8 -0.425607694534E+03 -0.26672E-05 -0.47338E-06 1096 0.761E-03
54 F= -.42560769E+03 E0= -.42560966E+03 d E =-.167048E-01
trial-energy change: -0.016705 1 .order -0.016473 -0.023932 -0.009013
step: 0.6222(harm= 0.6529) dis= 0.02358 next Energy= -425.610112 (dE=-0.191E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425605895003E+03 0.17969E-02 -0.16582E+00 1584 0.304E+00 0.308E-01
DAV: 2 -0.425610675799E+03 -0.47808E-02 -0.53658E-02 1776 0.470E-01 0.159E-01
DAV: 3 -0.425610462475E+03 0.21332E-03 -0.14178E-03 1888 0.903E-02 0.103E-01
DAV: 4 -0.425610388815E+03 0.73660E-04 -0.46041E-04 1880 0.615E-02 0.447E-02
DAV: 5 -0.425610415426E+03 -0.26610E-04 -0.25930E-04 1736 0.356E-02 0.277E-02
DAV: 6 -0.425610413942E+03 0.14840E-05 -0.85940E-05 1752 0.257E-02
55 F= -.42561041E+03 E0= -.42561251E+03 d E =-.194242E-01
curvature: -1.49 expect dE=-0.103E+00 dE for cont linesearch -0.410E-04
trial: gam= 1.19042 g(F)= 0.690E-01 g(S)= 0.000E+00 ort = 0.274E-02 (trialstep = 0.266E+00)
search vector abs. value= 0.462E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425618409580E+03 -0.79942E-02 -0.32482E+00 1568 0.424E+00 0.410E-01
DAV: 2 -0.425626642843E+03 -0.82333E-02 -0.91010E-02 1768 0.605E-01 0.214E-01
DAV: 3 -0.425626274145E+03 0.36870E-03 -0.14264E-03 1904 0.105E-01 0.139E-01
DAV: 4 -0.425626252625E+03 0.21520E-04 -0.19098E-03 1808 0.115E-01 0.556E-02
DAV: 5 -0.425626257620E+03 -0.49950E-05 -0.44111E-04 1776 0.515E-02 0.416E-02
DAV: 6 -0.425626263638E+03 -0.60188E-05 -0.24550E-04 1880 0.404E-02 0.173E-02
DAV: 7 -0.425626269979E+03 -0.63406E-05 -0.37210E-05 1648 0.138E-02
56 F= -.42562627E+03 E0= -.42562843E+03 d E =-.158560E-01
trial-energy change: -0.015856 1 .order -0.015805 -0.019203 -0.012406
step: 0.6986(harm= 0.7503) dis= 0.03518 next Energy= -425.636607 (dE=-0.262E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425616699736E+03 0.95639E-02 -0.86366E+00 1568 0.692E+00 0.662E-01
DAV: 2 -0.425638624046E+03 -0.21924E-01 -0.24249E-01 1768 0.986E-01 0.349E-01
DAV: 3 -0.425637642647E+03 0.98140E-03 -0.38944E-03 1912 0.171E-01 0.228E-01
DAV: 4 -0.425637545104E+03 0.97543E-04 -0.48402E-03 1824 0.184E-01 0.875E-02
DAV: 5 -0.425637571701E+03 -0.26597E-04 -0.11323E-03 1744 0.837E-02 0.662E-02
DAV: 6 -0.425637589587E+03 -0.17886E-04 -0.66084E-04 1872 0.655E-02 0.274E-02
DAV: 7 -0.425637604251E+03 -0.14664E-04 -0.98026E-05 1736 0.221E-02 0.203E-02
DAV: 8 -0.425637616754E+03 -0.12503E-04 -0.16898E-05 1336 0.134E-02 0.100E-02
DAV: 9 -0.425637635564E+03 -0.18810E-04 -0.23816E-05 1528 0.118E-02 0.724E-03
DAV: 10 -0.425637641542E+03 -0.59788E-05 -0.46839E-06 1152 0.541E-03
57 F= -.42563764E+03 E0= -.42563994E+03 d E =-.272276E-01
curvature: -2.37 expect dE=-0.190E+00 dE for cont linesearch -0.131E-03
trial: gam= 1.11638 g(F)= 0.805E-01 g(S)= 0.000E+00 ort = 0.505E-02 (trialstep = 0.244E+00)
search vector abs. value= 0.667E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425644676500E+03 -0.70409E-02 -0.40317E+00 1568 0.472E+00 0.454E-01
DAV: 2 -0.425654922192E+03 -0.10246E-01 -0.11339E-01 1776 0.676E-01 0.239E-01
DAV: 3 -0.425654399408E+03 0.52278E-03 -0.16680E-03 1928 0.110E-01 0.157E-01
DAV: 4 -0.425654327046E+03 0.72362E-04 -0.24966E-03 1856 0.136E-01 0.597E-02
DAV: 5 -0.425654343952E+03 -0.16906E-04 -0.60338E-04 1768 0.591E-02 0.497E-02
DAV: 6 -0.425654346477E+03 -0.25247E-05 -0.36548E-04 1832 0.473E-02 0.178E-02
DAV: 7 -0.425654358235E+03 -0.11758E-04 -0.48903E-05 1576 0.152E-02 0.130E-02
DAV: 8 -0.425654369107E+03 -0.10873E-04 -0.88845E-06 1216 0.844E-03 0.622E-03
DAV: 9 -0.425654382278E+03 -0.13171E-04 -0.73620E-06 1208 0.749E-03 0.408E-03
DAV: 10 -0.425654390092E+03 -0.78140E-05 -0.32549E-06 1176 0.415E-03
58 F= -.42565439E+03 E0= -.42565694E+03 d E =-.167485E-01
trial-energy change: -0.016749 1 .order -0.016725 -0.020983 -0.012467
step: 0.6005(harm= 0.6005) dis= 0.03493 next Energy= -425.663493 (dE=-0.259E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425642951824E+03 0.11430E-01 -0.86248E+00 1568 0.691E+00 0.663E-01
DAV: 2 -0.425664766385E+03 -0.21815E-01 -0.24197E-01 1768 0.988E-01 0.348E-01
DAV: 3 -0.425663680694E+03 0.10857E-02 -0.35529E-03 1928 0.160E-01 0.229E-01
DAV: 4 -0.425663530056E+03 0.15064E-03 -0.53722E-03 1872 0.200E-01 0.880E-02
DAV: 5 -0.425663564239E+03 -0.34183E-04 -0.12945E-03 1744 0.858E-02 0.735E-02
DAV: 6 -0.425663559554E+03 0.46851E-05 -0.79096E-04 1864 0.695E-02 0.259E-02
DAV: 7 -0.425663580355E+03 -0.20801E-04 -0.97343E-05 1712 0.221E-02 0.183E-02
DAV: 8 -0.425663599524E+03 -0.19169E-04 -0.22060E-05 1480 0.118E-02 0.773E-03
DAV: 9 -0.425663620079E+03 -0.20555E-04 -0.90258E-06 1208 0.868E-03 0.525E-03
DAV: 10 -0.425663635355E+03 -0.15276E-04 -0.37701E-06 1208 0.465E-03 0.432E-03
DAV: 11 -0.425663648201E+03 -0.12846E-04 -0.24835E-06 1176 0.442E-03 0.261E-03
DAV: 12 -0.425663655374E+03 -0.71727E-05 -0.22639E-06 1176 0.353E-03
59 F= -.42566366E+03 E0= -.42566657E+03 d E =-.260138E-01
curvature: -2.33 expect dE=-0.163E+00 dE for cont linesearch -0.142E-05
trial: gam= 0.92715 g(F)= 0.700E-01 g(S)= 0.000E+00 ort = 0.639E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.644E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425661584737E+03 0.20635E-02 -0.75975E+00 1568 0.651E+00 0.622E-01
DAV: 2 -0.425680843995E+03 -0.19259E-01 -0.21457E-01 1768 0.938E-01 0.315E-01
DAV: 3 -0.425679968757E+03 0.87524E-03 -0.42089E-03 1896 0.162E-01 0.204E-01
DAV: 4 -0.425679695208E+03 0.27355E-03 -0.22926E-03 1864 0.135E-01 0.751E-02
DAV: 5 -0.425679788024E+03 -0.92816E-04 -0.97532E-04 1816 0.685E-02 0.508E-02
DAV: 6 -0.425679787922E+03 0.10159E-06 -0.26496E-04 1840 0.434E-02 0.297E-02
DAV: 7 -0.425679801754E+03 -0.13831E-04 -0.78897E-05 1704 0.194E-02 0.187E-02
DAV: 8 -0.425679817081E+03 -0.15328E-04 -0.93261E-06 1184 0.982E-03 0.855E-03
DAV: 9 -0.425679835761E+03 -0.18680E-04 -0.16229E-05 1400 0.979E-03 0.488E-03
DAV: 10 -0.425679842968E+03 -0.72068E-05 -0.30457E-06 1160 0.482E-03
60 F= -.42567984E+03 E0= -.42568297E+03 d E =-.161876E-01
trial-energy change: -0.016188 1 .order -0.016197 -0.022242 -0.010152
step: 0.5797(harm= 0.5797) dis= 0.03586 next Energy= -425.684115 (dE=-0.205E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425671332006E+03 0.85038E-02 -0.53539E+00 1568 0.547E+00 0.523E-01
DAV: 2 -0.425684847795E+03 -0.13516E-01 -0.15107E-01 1760 0.787E-01 0.264E-01
DAV: 3 -0.425684236781E+03 0.61101E-03 -0.29948E-03 1888 0.135E-01 0.172E-01
DAV: 4 -0.425684040816E+03 0.19597E-03 -0.16337E-03 1856 0.115E-01 0.636E-02
DAV: 5 -0.425684111063E+03 -0.70248E-04 -0.71642E-04 1776 0.585E-02 0.443E-02
DAV: 6 -0.425684111191E+03 -0.12806E-06 -0.18979E-04 1816 0.366E-02 0.258E-02
DAV: 7 -0.425684123911E+03 -0.12719E-04 -0.61643E-05 1704 0.173E-02 0.158E-02
DAV: 8 -0.425684139033E+03 -0.15122E-04 -0.65372E-06 1144 0.807E-03 0.763E-03
DAV: 9 -0.425684156528E+03 -0.17496E-04 -0.11476E-05 1280 0.863E-03 0.401E-03
DAV: 10 -0.425684163568E+03 -0.70401E-05 -0.29203E-06 1168 0.452E-03
61 F= -.42568416E+03 E0= -.42568747E+03 d E =-.205082E-01
curvature: -2.65 expect dE=-0.140E+00 dE for cont linesearch -0.375E-06
trial: gam= 0.71093 g(F)= 0.529E-01 g(S)= 0.000E+00 ort = 0.302E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.379E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425683824915E+03 0.33161E-03 -0.60902E+00 1568 0.585E+00 0.547E-01
DAV: 2 -0.425699551523E+03 -0.15727E-01 -0.17375E-01 1768 0.850E-01 0.278E-01
DAV: 3 -0.425698937167E+03 0.61436E-03 -0.30927E-03 1872 0.139E-01 0.182E-01
DAV: 4 -0.425698761853E+03 0.17531E-03 -0.18107E-03 1816 0.118E-01 0.659E-02
DAV: 5 -0.425698840328E+03 -0.78475E-04 -0.72998E-04 1768 0.590E-02 0.448E-02
DAV: 6 -0.425698840289E+03 0.39025E-07 -0.18780E-04 1912 0.377E-02 0.263E-02
DAV: 7 -0.425698847861E+03 -0.75717E-05 -0.56059E-05 1688 0.159E-02
62 F= -.42569885E+03 E0= -.42570229E+03 d E =-.146843E-01
trial-energy change: -0.014684 1 .order -0.014528 -0.019539 -0.009516
step: 0.6667(harm= 0.7174) dis= 0.03366 next Energy= -425.702794 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425693281432E+03 0.55589E-02 -0.40152E+00 1568 0.475E+00 0.446E-01
DAV: 2 -0.425703747345E+03 -0.10466E-01 -0.11544E-01 1776 0.692E-01 0.226E-01
DAV: 3 -0.425703342450E+03 0.40489E-03 -0.20405E-03 1888 0.114E-01 0.147E-01
DAV: 4 -0.425703237600E+03 0.10485E-03 -0.12020E-03 1832 0.943E-02 0.538E-02
DAV: 5 -0.425703290609E+03 -0.53010E-04 -0.47227E-04 1752 0.477E-02 0.353E-02
DAV: 6 -0.425703294353E+03 -0.37437E-05 -0.11651E-04 1832 0.298E-02 0.211E-02
DAV: 7 -0.425703300988E+03 -0.66352E-05 -0.35556E-05 1688 0.126E-02
63 F= -.42570330E+03 E0= -.42570685E+03 d E =-.191374E-01
curvature: -2.51 expect dE=-0.143E+00 dE for cont linesearch -0.601E-04
trial: gam= 1.00458 g(F)= 0.569E-01 g(S)= 0.000E+00 ort = 0.301E-02 (trialstep = 0.364E+00)
search vector abs. value= 0.445E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425703460669E+03 -0.16632E-03 -0.63921E+00 1568 0.598E+00 0.585E-01
DAV: 2 -0.425719938798E+03 -0.16478E-01 -0.18117E-01 1776 0.860E-01 0.291E-01
DAV: 3 -0.425719216007E+03 0.72279E-03 -0.23126E-03 1936 0.133E-01 0.188E-01
DAV: 4 -0.425719139053E+03 0.76953E-04 -0.30420E-03 1872 0.150E-01 0.602E-02
DAV: 5 -0.425719181995E+03 -0.42941E-04 -0.83589E-04 1744 0.695E-02 0.485E-02
DAV: 6 -0.425719199982E+03 -0.17987E-04 -0.39776E-04 1824 0.483E-02 0.226E-02
DAV: 7 -0.425719202619E+03 -0.26367E-05 -0.35051E-05 1600 0.157E-02
64 F= -.42571920E+03 E0= -.42572319E+03 d E =-.159016E-01
trial-energy change: -0.015902 1 .order -0.015748 -0.021808 -0.009687
step: 0.6213(harm= 0.6548) dis= 0.03881 next Energy= -425.722683 (dE=-0.194E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425715273058E+03 0.39269E-02 -0.31943E+00 1568 0.423E+00 0.417E-01
DAV: 2 -0.425723504428E+03 -0.82314E-02 -0.90840E-02 1768 0.610E-01 0.205E-01
DAV: 3 -0.425723164225E+03 0.34020E-03 -0.11885E-03 1936 0.948E-02 0.132E-01
DAV: 4 -0.425723134940E+03 0.29285E-04 -0.14749E-03 1856 0.105E-01 0.420E-02
DAV: 5 -0.425723161572E+03 -0.26632E-04 -0.40892E-04 1752 0.483E-02 0.340E-02
DAV: 6 -0.425723174424E+03 -0.12851E-04 -0.19551E-04 1784 0.341E-02 0.157E-02
DAV: 7 -0.425723176818E+03 -0.23945E-05 -0.15916E-05 1256 0.117E-02
65 F= -.42572318E+03 E0= -.42572746E+03 d E =-.198758E-01
curvature: -2.40 expect dE=-0.112E+00 dE for cont linesearch -0.519E-04
trial: gam= 0.85220 g(F)= 0.465E-01 g(S)= 0.000E+00 ort = 0.310E-02 (trialstep = 0.415E+00)
search vector abs. value= 0.375E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425720844784E+03 0.23296E-02 -0.66318E+00 1568 0.608E+00 0.585E-01
DAV: 2 -0.425737950463E+03 -0.17106E-01 -0.18882E-01 1792 0.874E-01 0.303E-01
DAV: 3 -0.425737271309E+03 0.67915E-03 -0.32889E-03 1936 0.155E-01 0.194E-01
DAV: 4 -0.425737175036E+03 0.96273E-04 -0.27552E-03 1856 0.144E-01 0.720E-02
DAV: 5 -0.425737231208E+03 -0.56172E-04 -0.78089E-04 1824 0.649E-02 0.495E-02
DAV: 6 -0.425737244971E+03 -0.13763E-04 -0.34318E-04 1880 0.486E-02 0.229E-02
DAV: 7 -0.425737251818E+03 -0.68464E-05 -0.53003E-05 1688 0.170E-02
66 F= -.42573725E+03 E0= -.42574193E+03 d E =-.140750E-01
trial-energy change: -0.014075 1 .order -0.013918 -0.020404 -0.007433
step: 0.6299(harm= 0.6535) dis= 0.03614 next Energy= -425.739192 (dE=-0.160E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425735134328E+03 0.21106E-02 -0.17686E+00 1568 0.314E+00 0.304E-01
DAV: 2 -0.425739720800E+03 -0.45865E-02 -0.50671E-02 1792 0.453E-01 0.156E-01
DAV: 3 -0.425739547469E+03 0.17333E-03 -0.88008E-04 1936 0.809E-02 0.998E-02
DAV: 4 -0.425739533229E+03 0.14240E-04 -0.72116E-04 1832 0.730E-02 0.369E-02
DAV: 5 -0.425739553283E+03 -0.20054E-04 -0.20729E-04 1792 0.333E-02 0.245E-02
DAV: 6 -0.425739562925E+03 -0.96419E-05 -0.78597E-05 1736 0.233E-02
67 F= -.42573956E+03 E0= -.42574447E+03 d E =-.163861E-01
curvature: -2.47 expect dE=-0.958E-01 dE for cont linesearch -0.276E-04
trial: gam= 0.86803 g(F)= 0.388E-01 g(S)= 0.000E+00 ort = 0.205E-02 (trialstep = 0.458E+00)
search vector abs. value= 0.325E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425732973596E+03 0.65797E-02 -0.70969E+00 1568 0.636E+00 0.628E-01
DAV: 2 -0.425752967164E+03 -0.19994E-01 -0.21926E-01 1736 0.960E-01 0.320E-01
DAV: 3 -0.425752248560E+03 0.71860E-03 -0.40721E-03 1904 0.158E-01 0.208E-01
DAV: 4 -0.425752074788E+03 0.17377E-03 -0.21322E-03 1840 0.130E-01 0.715E-02
DAV: 5 -0.425752203890E+03 -0.12910E-03 -0.10001E-03 1800 0.686E-02 0.518E-02
DAV: 6 -0.425752199277E+03 0.46126E-05 -0.20226E-04 1896 0.407E-02 0.320E-02
DAV: 7 -0.425752212683E+03 -0.13406E-04 -0.99958E-05 1720 0.216E-02 0.192E-02
DAV: 8 -0.425752223719E+03 -0.11037E-04 -0.76450E-06 1168 0.103E-02 0.920E-03
DAV: 9 -0.425752238616E+03 -0.14897E-04 -0.19449E-05 1360 0.108E-02 0.539E-03
DAV: 10 -0.425752241691E+03 -0.30742E-05 -0.31365E-06 1096 0.456E-03
68 F= -.42575224E+03 E0= -.42575745E+03 d E =-.126788E-01
trial-energy change: -0.012679 1 .order -0.012483 -0.018577 -0.006388
step: 0.6689(harm= 0.6985) dis= 0.03842 next Energy= -425.753728 (dE=-0.142E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425749818597E+03 0.24200E-02 -0.14964E+00 1568 0.292E+00 0.288E-01
DAV: 2 -0.425754024521E+03 -0.42059E-02 -0.46286E-02 1736 0.442E-01 0.148E-01
DAV: 3 -0.425753866954E+03 0.15757E-03 -0.88581E-04 1896 0.733E-02 0.967E-02
DAV: 4 -0.425753826909E+03 0.40045E-04 -0.47348E-04 1832 0.614E-02 0.345E-02
DAV: 5 -0.425753855282E+03 -0.28373E-04 -0.22520E-04 1792 0.322E-02 0.252E-02
DAV: 6 -0.425753854077E+03 0.12049E-05 -0.42134E-05 1536 0.189E-02
69 F= -.42575385E+03 E0= -.42575922E+03 d E =-.142912E-01
curvature: -2.76 expect dE=-0.982E-01 dE for cont linesearch -0.179E-04
trial: gam= 0.94756 g(F)= 0.356E-01 g(S)= 0.000E+00 ort = 0.145E-02 (trialstep = 0.493E+00)
search vector abs. value= 0.330E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425749004281E+03 0.48510E-02 -0.62772E+00 1568 0.594E+00 0.599E-01
DAV: 2 -0.425765730605E+03 -0.16726E-01 -0.18229E-01 1792 0.858E-01 0.314E-01
DAV: 3 -0.425764999768E+03 0.73084E-03 -0.23918E-03 1952 0.142E-01 0.201E-01
DAV: 4 -0.425765115334E+03 -0.11557E-03 -0.38569E-03 1856 0.162E-01 0.708E-02
DAV: 5 -0.425765137944E+03 -0.22610E-04 -0.94740E-04 1728 0.757E-02 0.572E-02
DAV: 6 -0.425765162566E+03 -0.24622E-04 -0.51052E-04 1824 0.541E-02 0.248E-02
DAV: 7 -0.425765179415E+03 -0.16849E-04 -0.61260E-05 1736 0.177E-02 0.170E-02
DAV: 8 -0.425765198579E+03 -0.19163E-04 -0.14338E-05 1384 0.113E-02 0.835E-03
DAV: 9 -0.425765224288E+03 -0.25709E-04 -0.17011E-05 1368 0.103E-02 0.585E-03
DAV: 10 -0.425765233743E+03 -0.94546E-05 -0.35153E-06 1192 0.458E-03
70 F= -.42576523E+03 E0= -.42577099E+03 d E =-.113797E-01
trial-energy change: -0.011380 1 .order -0.011400 -0.018219 -0.004580
step: 0.6580(harm= 0.6580) dis= 0.04102 next Energy= -425.766022 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425764189776E+03 0.10345E-02 -0.70666E-01 1568 0.199E+00 0.199E-01
DAV: 2 -0.425766072197E+03 -0.18824E-02 -0.20542E-02 1784 0.288E-01 0.106E-01
DAV: 3 -0.425765984631E+03 0.87567E-04 -0.26547E-04 1944 0.477E-02 0.688E-02
DAV: 4 -0.425765999316E+03 -0.14685E-04 -0.47782E-04 1840 0.573E-02 0.250E-02
DAV: 5 -0.425766003833E+03 -0.45169E-05 -0.12168E-04 1688 0.263E-02 0.211E-02
DAV: 6 -0.425766007362E+03 -0.35289E-05 -0.53896E-05 1632 0.184E-02
71 F= -.42576601E+03 E0= -.42577192E+03 d E =-.121533E-01
curvature: -2.94 expect dE=-0.119E+00 dE for cont linesearch -0.249E-06
trial: gam= 1.12833 g(F)= 0.406E-01 g(S)= 0.000E+00 ort =-0.167E-03 (trialstep = 0.377E+00)
search vector abs. value= 0.461E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425763335733E+03 0.26681E-02 -0.51496E+00 1568 0.537E+00 0.540E-01
DAV: 2 -0.425777146619E+03 -0.13811E-01 -0.15025E-01 1776 0.786E-01 0.283E-01
DAV: 3 -0.425776583482E+03 0.56314E-03 -0.24333E-03 1944 0.136E-01 0.181E-01
DAV: 4 -0.425776568113E+03 0.15369E-04 -0.22304E-03 1864 0.129E-01 0.617E-02
DAV: 5 -0.425776628509E+03 -0.60396E-04 -0.73695E-04 1800 0.638E-02 0.446E-02
DAV: 6 -0.425776642988E+03 -0.14479E-04 -0.23326E-04 1824 0.399E-02 0.240E-02
DAV: 7 -0.425776659153E+03 -0.16165E-04 -0.44604E-05 1608 0.143E-02 0.158E-02
DAV: 8 -0.425776677357E+03 -0.18204E-04 -0.63564E-06 1184 0.850E-03 0.793E-03
DAV: 9 -0.425776703339E+03 -0.25982E-04 -0.13369E-05 1320 0.900E-03 0.445E-03
DAV: 10 -0.425776712255E+03 -0.89156E-05 -0.26559E-06 1168 0.440E-03
72 F= -.42577671E+03 E0= -.42578288E+03 d E =-.107049E-01
trial-energy change: -0.010705 1 .order -0.010749 -0.015229 -0.006269
step: 0.6547(harm= 0.6405) dis= 0.04570 next Energy= -425.779006 (dE=-0.130E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425771719256E+03 0.49841E-02 -0.27957E+00 1568 0.396E+00 0.397E-01
DAV: 2 -0.425779175149E+03 -0.74559E-02 -0.81315E-02 1768 0.580E-01 0.209E-01
DAV: 3 -0.425778866644E+03 0.30851E-03 -0.13191E-03 1944 0.987E-02 0.134E-01
DAV: 4 -0.425778848023E+03 0.18621E-04 -0.12334E-03 1872 0.969E-02 0.459E-02
DAV: 5 -0.425778882258E+03 -0.34235E-04 -0.42500E-04 1784 0.476E-02 0.341E-02
DAV: 6 -0.425778889405E+03 -0.71479E-05 -0.12538E-04 1816 0.296E-02 0.183E-02
DAV: 7 -0.425778899731E+03 -0.10325E-04 -0.27458E-05 1448 0.110E-02 0.118E-02
DAV: 8 -0.425778912044E+03 -0.12313E-04 -0.34581E-06 1152 0.625E-03 0.597E-03
DAV: 9 -0.425778929727E+03 -0.17683E-04 -0.76476E-06 1208 0.722E-03 0.323E-03
DAV: 10 -0.425778935620E+03 -0.58928E-05 -0.21829E-06 1144 0.375E-03
73 F= -.42577894E+03 E0= -.42578530E+03 d E =-.129283E-01
curvature: -3.64 expect dE=-0.126E+00 dE for cont linesearch -0.325E-05
trial: gam= 0.77754 g(F)= 0.347E-01 g(S)= 0.000E+00 ort =-0.642E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.312E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425773978458E+03 0.49513E-02 -0.52968E+00 1576 0.544E+00 0.546E-01
DAV: 2 -0.425789207061E+03 -0.15229E-01 -0.16609E-01 1760 0.823E-01 0.279E-01
DAV: 3 -0.425788679535E+03 0.52753E-03 -0.32216E-03 1920 0.137E-01 0.182E-01
DAV: 4 -0.425788529021E+03 0.15051E-03 -0.14802E-03 1872 0.111E-01 0.634E-02
DAV: 5 -0.425788635494E+03 -0.10647E-03 -0.85044E-04 1824 0.625E-02 0.468E-02
DAV: 6 -0.425788628722E+03 0.67725E-05 -0.16494E-04 1904 0.360E-02 0.293E-02
DAV: 7 -0.425788641825E+03 -0.13103E-04 -0.86045E-05 1704 0.197E-02 0.173E-02
DAV: 8 -0.425788654086E+03 -0.12261E-04 -0.61552E-06 1136 0.851E-03 0.936E-03
DAV: 9 -0.425788671547E+03 -0.17461E-04 -0.15119E-05 1376 0.106E-02 0.465E-03
DAV: 10 -0.425788675931E+03 -0.43837E-05 -0.50089E-06 1096 0.525E-03
74 F= -.42578868E+03 E0= -.42579529E+03 d E =-.974031E-02
trial-energy change: -0.009740 1 .order -0.009726 -0.014785 -0.004667
step: 0.6319(harm= 0.6319) dis= 0.03525 next Energy= -425.789738 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425786626658E+03 0.20449E-02 -0.11268E+00 1576 0.251E+00 0.252E-01
DAV: 2 -0.425789848145E+03 -0.32215E-02 -0.35288E-02 1760 0.380E-01 0.129E-01
DAV: 3 -0.425789741822E+03 0.10632E-03 -0.70882E-04 1912 0.641E-02 0.844E-02
DAV: 4 -0.425789708532E+03 0.33291E-04 -0.31928E-04 1872 0.515E-02 0.304E-02
DAV: 5 -0.425789733990E+03 -0.25458E-04 -0.18867E-04 1784 0.293E-02 0.222E-02
DAV: 6 -0.425789734240E+03 -0.24992E-06 -0.34438E-05 1496 0.168E-02
75 F= -.42578973E+03 E0= -.42579646E+03 d E =-.107986E-01
curvature: -2.89 expect dE=-0.112E+00 dE for cont linesearch -0.972E-10
trial: gam= 1.10305 g(F)= 0.389E-01 g(S)= 0.000E+00 ort = 0.324E-05 (trialstep = 0.352E+00)
search vector abs. value= 0.419E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425791234756E+03 -0.15008E-02 -0.37920E+00 1568 0.458E+00 0.432E-01
DAV: 2 -0.425800933123E+03 -0.96984E-02 -0.10387E-01 1784 0.648E-01 0.229E-01
DAV: 3 -0.425800689547E+03 0.24358E-03 -0.13414E-03 1944 0.105E-01 0.148E-01
DAV: 4 -0.425800783579E+03 -0.94031E-04 -0.20628E-03 1816 0.122E-01 0.560E-02
DAV: 5 -0.425800784100E+03 -0.52176E-06 -0.46981E-04 1728 0.571E-02 0.432E-02
DAV: 6 -0.425800804091E+03 -0.19990E-04 -0.32995E-04 1776 0.443E-02 0.165E-02
DAV: 7 -0.425800813273E+03 -0.91819E-05 -0.29550E-05 1504 0.138E-02
76 F= -.42580081E+03 E0= -.42580780E+03 d E =-.110790E-01
trial-energy change: -0.011079 1 .order -0.010977 -0.013714 -0.008241
step: 0.7774(harm= 0.8823) dis= 0.04896 next Energy= -425.805970 (dE=-0.162E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425792877544E+03 0.79265E-02 -0.55323E+00 1568 0.553E+00 0.520E-01
DAV: 2 -0.425807007822E+03 -0.14130E-01 -0.15124E-01 1784 0.781E-01 0.276E-01
DAV: 3 -0.425806658733E+03 0.34909E-03 -0.20979E-03 1936 0.128E-01 0.177E-01
DAV: 4 -0.425806762478E+03 -0.10375E-03 -0.25669E-03 1816 0.137E-01 0.626E-02
DAV: 5 -0.425806786496E+03 -0.24017E-04 -0.62820E-04 1728 0.654E-02 0.457E-02
DAV: 6 -0.425806820500E+03 -0.34004E-04 -0.38996E-04 1776 0.479E-02 0.203E-02
DAV: 7 -0.425806830713E+03 -0.10214E-04 -0.33086E-05 1560 0.160E-02 0.150E-02
DAV: 8 -0.425806848348E+03 -0.17635E-04 -0.24676E-05 1456 0.139E-02 0.704E-03
DAV: 9 -0.425806864734E+03 -0.16386E-04 -0.71754E-06 1184 0.670E-03 0.585E-03
DAV: 10 -0.425806873226E+03 -0.84920E-05 -0.19806E-06 1160 0.357E-03
77 F= -.42580687E+03 E0= -.42581417E+03 d E =-.171390E-01
curvature: -4.56 expect dE=-0.235E+00 dE for cont linesearch -0.181E-03
trial: gam= 1.15527 g(F)= 0.516E-01 g(S)= 0.000E+00 ort = 0.408E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.620E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425808968827E+03 -0.21041E-02 -0.43685E+00 1568 0.492E+00 0.473E-01
DAV: 2 -0.425820550932E+03 -0.11582E-01 -0.12479E-01 1776 0.716E-01 0.239E-01
DAV: 3 -0.425820242900E+03 0.30803E-03 -0.19133E-03 1912 0.114E-01 0.157E-01
DAV: 4 -0.425820202287E+03 0.40614E-04 -0.14086E-03 1824 0.106E-01 0.473E-02
DAV: 5 -0.425820268812E+03 -0.66525E-04 -0.53982E-04 1776 0.509E-02 0.373E-02
DAV: 6 -0.425820274473E+03 -0.56614E-05 -0.15645E-04 1816 0.325E-02 0.204E-02
DAV: 7 -0.425820283592E+03 -0.91188E-05 -0.25318E-05 1400 0.114E-02
78 F= -.42582028E+03 E0= -.42582781E+03 d E =-.134104E-01
trial-energy change: -0.013410 1 .order -0.013363 -0.016625 -0.010101
step: 0.7095(harm= 0.7525) dis= 0.04791 next Energy= -425.827497 (dE=-0.206E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425806078976E+03 0.14195E-01 -0.85908E+00 1568 0.689E+00 0.669E-01
DAV: 2 -0.425828962426E+03 -0.22883E-01 -0.24647E-01 1776 0.100E+00 0.333E-01
DAV: 3 -0.425828398686E+03 0.56374E-03 -0.37683E-03 1912 0.158E-01 0.218E-01
DAV: 4 -0.425828320258E+03 0.78429E-04 -0.26237E-03 1824 0.144E-01 0.650E-02
DAV: 5 -0.425828457938E+03 -0.13768E-03 -0.10506E-03 1752 0.699E-02 0.513E-02
DAV: 6 -0.425828465266E+03 -0.73285E-05 -0.24218E-04 1832 0.408E-02 0.294E-02
DAV: 7 -0.425828483843E+03 -0.18576E-04 -0.50317E-05 1696 0.155E-02 0.182E-02
DAV: 8 -0.425828499589E+03 -0.15746E-04 -0.77831E-06 1216 0.958E-03 0.868E-03
DAV: 9 -0.425828521654E+03 -0.22065E-04 -0.16342E-05 1352 0.101E-02 0.434E-03
DAV: 10 -0.425828527590E+03 -0.59361E-05 -0.27015E-06 1128 0.414E-03
79 F= -.42582853E+03 E0= -.42583634E+03 d E =-.216544E-01
curvature: -4.11 expect dE=-0.231E+00 dE for cont linesearch -0.186E-03
trial: gam= 1.14920 g(F)= 0.562E-01 g(S)= 0.000E+00 ort = 0.529E-02 (trialstep = 0.264E+00)
search vector abs. value= 0.887E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425830770389E+03 -0.22487E-02 -0.47267E+00 1568 0.508E+00 0.468E-01
DAV: 2 -0.425843038452E+03 -0.12268E-01 -0.13041E-01 1744 0.727E-01 0.241E-01
DAV: 3 -0.425842825111E+03 0.21334E-03 -0.16395E-03 1936 0.993E-02 0.157E-01
DAV: 4 -0.425842812966E+03 0.12145E-04 -0.12636E-03 1824 0.101E-01 0.382E-02
DAV: 5 -0.425842886231E+03 -0.73266E-04 -0.55441E-04 1768 0.500E-02 0.353E-02
DAV: 6 -0.425842890704E+03 -0.44732E-05 -0.94777E-05 1768 0.261E-02
80 F= -.42584289E+03 E0= -.42585098E+03 d E =-.143631E-01
trial-energy change: -0.014363 1 .order -0.014337 -0.016468 -0.012206
step: 1.0211(harm= 1.0211) dis= 0.08349 next Energy= -425.860345 (dE=-0.318E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425756107934E+03 0.86778E-01 -0.38687E+01 1568 0.145E+01 0.135E+00
DAV: 2 -0.425860382126E+03 -0.10427E+00 -0.11045E+00 1752 0.210E+00 0.700E-01
DAV: 3 -0.425858325742E+03 0.20564E-02 -0.14109E-02 1928 0.301E-01 0.456E-01
DAV: 4 -0.425858276312E+03 0.49431E-04 -0.12817E-02 1784 0.297E-01 0.134E-01
DAV: 5 -0.425858674455E+03 -0.39814E-03 -0.41892E-03 1776 0.142E-01 0.987E-02
DAV: 6 -0.425858754521E+03 -0.80067E-04 -0.80672E-04 1816 0.748E-02 0.571E-02
DAV: 7 -0.425858811583E+03 -0.57062E-04 -0.15878E-04 1744 0.294E-02 0.385E-02
DAV: 8 -0.425858903001E+03 -0.91417E-04 -0.76523E-05 1724 0.269E-02 0.100E-02
DAV: 9 -0.425858958810E+03 -0.55809E-04 -0.52634E-05 1768 0.152E-02 0.894E-03
DAV: 10 -0.425858975271E+03 -0.16461E-04 -0.28129E-06 1184 0.540E-03 0.608E-03
DAV: 11 -0.425859017022E+03 -0.41752E-04 -0.11604E-05 1256 0.816E-03 0.400E-03
DAV: 12 -0.425859041693E+03 -0.24671E-04 -0.39102E-06 1208 0.479E-03 0.470E-03
DAV: 13 -0.425859062743E+03 -0.21050E-04 -0.31400E-06 1168 0.508E-03 0.350E-03
DAV: 14 -0.425859075946E+03 -0.13203E-04 -0.54890E-06 1224 0.622E-03 0.339E-03
DAV: 15 -0.425859083091E+03 -0.71448E-05 -0.16356E-06 1176 0.346E-03
81 F= -.42585908E+03 E0= -.42586799E+03 d E =-.305555E-01
curvature: -7.27 expect dE=-0.749E+00 dE for cont linesearch -0.332E-03
trial: gam= 2.02064 g(F)= 0.103E+00 g(S)= 0.000E+00 ort =-0.636E-02 (trialstep = 0.997E-01)
search vector abs. value= 0.370E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425860830016E+03 -0.17541E-02 -0.25731E+00 1568 0.372E+00 0.340E-01
DAV: 2 -0.425867194610E+03 -0.63646E-02 -0.66925E-02 1768 0.511E-01 0.173E-01
DAV: 3 -0.425867084817E+03 0.10979E-03 -0.65852E-04 1928 0.670E-02 0.113E-01
DAV: 4 -0.425867110084E+03 -0.25267E-04 -0.97216E-04 1816 0.861E-02 0.316E-02
DAV: 5 -0.425867129595E+03 -0.19511E-04 -0.30843E-04 1712 0.379E-02 0.314E-02
DAV: 6 -0.425867126963E+03 0.26320E-05 -0.77232E-05 1728 0.226E-02
82 F= -.42586713E+03 E0= -.42587625E+03 d E =-.804387E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.008044 1 .order -0.008082 -0.008986 -0.007177
step: 0.3987(harm= 0.4950) dis= 0.06675 next Energy= -425.881398 (dE=-0.223E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425820746119E+03 0.46383E-01 -0.23088E+01 1568 0.112E+01 0.103E+00
DAV: 2 -0.425878911878E+03 -0.58166E-01 -0.61336E-01 1784 0.155E+00 0.522E-01
DAV: 3 -0.425877996996E+03 0.91488E-03 -0.66389E-03 1912 0.209E-01 0.342E-01
DAV: 4 -0.425878281321E+03 -0.28432E-03 -0.85894E-03 1840 0.247E-01 0.102E-01
DAV: 5 -0.425878450548E+03 -0.16923E-03 -0.25288E-03 1744 0.108E-01 0.893E-02
DAV: 6 -0.425878448629E+03 0.19188E-05 -0.63915E-04 1848 0.640E-02 0.445E-02
DAV: 7 -0.425878503480E+03 -0.54850E-04 -0.95419E-05 1712 0.231E-02 0.275E-02
DAV: 8 -0.425878568936E+03 -0.65456E-04 -0.28653E-05 1532 0.144E-02 0.988E-03
DAV: 9 -0.425878626160E+03 -0.57224E-04 -0.22139E-05 1448 0.105E-02 0.521E-03
DAV: 10 -0.425878648663E+03 -0.22503E-04 -0.38380E-06 1232 0.446E-03 0.377E-03
DAV: 11 -0.425878677815E+03 -0.29151E-04 -0.30303E-06 1168 0.373E-03 0.234E-03
DAV: 12 -0.425878710380E+03 -0.32566E-04 -0.38829E-06 1192 0.341E-03 0.216E-03
DAV: 13 -0.425878726799E+03 -0.16418E-04 -0.19521E-06 1216 0.332E-03 0.137E-03
DAV: 14 -0.425878737103E+03 -0.10305E-04 -0.21820E-06 1192 0.339E-03 0.215E-03
DAV: 15 -0.425878739893E+03 -0.27900E-05 -0.48085E-07 1112 0.210E-03
83 F= -.42587874E+03 E0= -.42588853E+03 d E =-.196568E-01
curvature: -9.55 expect dE=-0.889E+00 dE for cont linesearch -0.151E-04
trial: gam= 0.27210 g(F)= 0.930E-01 g(S)= 0.000E+00 ort = 0.242E-02 (trialstep = 0.159E+00)
search vector abs. value= 0.368E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425888094721E+03 -0.93576E-02 -0.80090E-01 1568 0.214E+00 0.227E-01
DAV: 2 -0.425890810184E+03 -0.27155E-02 -0.30177E-02 1816 0.357E-01 0.132E-01
DAV: 3 -0.425890652525E+03 0.15766E-03 -0.10595E-03 1888 0.875E-02 0.815E-02
DAV: 4 -0.425890617362E+03 0.35163E-04 -0.24844E-04 1888 0.428E-02 0.395E-02
DAV: 5 -0.425890620375E+03 -0.30127E-05 -0.12995E-04 1792 0.293E-02 0.170E-02
DAV: 6 -0.425890622447E+03 -0.20725E-05 -0.50286E-05 1528 0.201E-02
84 F= -.42589062E+03 E0= -.42590056E+03 d E =-.118826E-01
trial-energy change: -0.011883 1 .order -0.011890 -0.014941 -0.008839
step: 0.3905(harm= 0.3905) dis= 0.01855 next Energy= -425.897033 (dE=-0.183E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425891682331E+03 -0.10620E-02 -0.16780E+00 1568 0.310E+00 0.331E-01
DAV: 2 -0.425897391802E+03 -0.57095E-02 -0.63361E-02 1816 0.517E-01 0.189E-01
DAV: 3 -0.425897074175E+03 0.31763E-03 -0.21738E-03 1896 0.126E-01 0.117E-01
DAV: 4 -0.425897009529E+03 0.64645E-04 -0.54067E-04 1880 0.625E-02 0.558E-02
DAV: 5 -0.425897025797E+03 -0.16268E-04 -0.27175E-04 1784 0.421E-02 0.243E-02
DAV: 6 -0.425897033910E+03 -0.81126E-05 -0.97593E-05 1840 0.281E-02
85 F= -.42589703E+03 E0= -.42590718E+03 d E =-.182940E-01
curvature: -0.77 expect dE=-0.314E-01 dE for cont linesearch -0.165E-05
trial: gam= 0.50524 g(F)= 0.410E-01 g(S)= 0.000E+00 ort = 0.890E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425903259462E+03 -0.62337E-02 -0.45555E-01 1568 0.163E+00 0.188E-01
DAV: 2 -0.425904634587E+03 -0.13751E-02 -0.14872E-02 1816 0.256E-01 0.889E-02
DAV: 3 -0.425904570228E+03 0.64359E-04 -0.28303E-04 1920 0.485E-02 0.554E-02
DAV: 4 -0.425904571633E+03 -0.14057E-05 -0.29420E-04 1824 0.455E-02 0.228E-02
DAV: 5 -0.425904575697E+03 -0.40637E-05 -0.55563E-05 1696 0.209E-02
86 F= -.42590458E+03 E0= -.42591488E+03 d E =-.754179E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.007542 1 .order -0.007510 -0.008516 -0.006504
step: 0.8227(harm= 0.8704) dis= 0.01951 next Energy= -425.915055 (dE=-0.180E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425903245950E+03 0.13257E-02 -0.40973E+00 1568 0.489E+00 0.559E-01
DAV: 2 -0.425915719367E+03 -0.12473E-01 -0.13493E-01 1816 0.771E-01 0.269E-01
DAV: 3 -0.425915083203E+03 0.63616E-03 -0.25142E-03 1928 0.148E-01 0.169E-01
DAV: 4 -0.425915019108E+03 0.64095E-04 -0.30322E-03 1816 0.147E-01 0.720E-02
DAV: 5 -0.425915005213E+03 0.13895E-04 -0.55075E-04 1768 0.657E-02 0.492E-02
DAV: 6 -0.425915029714E+03 -0.24501E-04 -0.41831E-04 1792 0.525E-02 0.214E-02
DAV: 7 -0.425915043662E+03 -0.13948E-04 -0.41581E-05 1592 0.182E-02 0.150E-02
DAV: 8 -0.425915063625E+03 -0.19962E-04 -0.25361E-05 1472 0.132E-02 0.869E-03
DAV: 9 -0.425915081276E+03 -0.17651E-04 -0.52178E-06 1200 0.581E-03 0.557E-03
DAV: 10 -0.425915093116E+03 -0.11841E-04 -0.25381E-06 1192 0.477E-03 0.310E-03
DAV: 11 -0.425915105603E+03 -0.12487E-04 -0.39068E-06 1192 0.527E-03 0.223E-03
DAV: 12 -0.425915117047E+03 -0.11444E-04 -0.17528E-06 1208 0.312E-03 0.274E-03
DAV: 13 -0.425915131346E+03 -0.14299E-04 -0.16833E-06 1208 0.283E-03 0.208E-03
DAV: 14 -0.425915135505E+03 -0.41590E-05 -0.11060E-06 1192 0.263E-03
87 F= -.42591514E+03 E0= -.42592588E+03 d E =-.181016E-01
curvature: -1.42 expect dE=-0.589E-01 dE for cont linesearch -0.359E-04
trial: gam= 1.01953 g(F)= 0.415E-01 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.240E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425921510624E+03 -0.63793E-02 -0.95383E-01 1568 0.231E+00 0.239E-01
DAV: 2 -0.425924206089E+03 -0.26955E-02 -0.29476E-02 1776 0.348E-01 0.118E-01
DAV: 3 -0.425924105468E+03 0.10062E-03 -0.58033E-04 1880 0.612E-02 0.762E-02
DAV: 4 -0.425924079659E+03 0.25809E-04 -0.30087E-04 1832 0.460E-02 0.292E-02
DAV: 5 -0.425924092265E+03 -0.12606E-04 -0.11647E-04 1776 0.239E-02 0.163E-02
DAV: 6 -0.425924093916E+03 -0.16513E-05 -0.20981E-05 1256 0.133E-02
88 F= -.42592409E+03 E0= -.42593505E+03 d E =-.895841E-02
trial-energy change: -0.008958 1 .order -0.008939 -0.010401 -0.007476
step: 0.8526(harm= 0.8526) dis= 0.02016 next Energy= -425.933630 (dE=-0.185E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425916533975E+03 0.75583E-02 -0.62249E+00 1568 0.591E+00 0.618E-01
DAV: 2 -0.425934257386E+03 -0.17723E-01 -0.19424E-01 1776 0.894E-01 0.300E-01
DAV: 3 -0.425933623847E+03 0.63354E-03 -0.38526E-03 1888 0.158E-01 0.195E-01
DAV: 4 -0.425933478521E+03 0.14533E-03 -0.21591E-03 1840 0.122E-01 0.766E-02
DAV: 5 -0.425933557371E+03 -0.78851E-04 -0.75094E-04 1784 0.609E-02 0.437E-02
DAV: 6 -0.425933569441E+03 -0.12069E-04 -0.16525E-04 1864 0.357E-02 0.254E-02
DAV: 7 -0.425933584952E+03 -0.15512E-04 -0.55313E-05 1664 0.158E-02 0.171E-02
DAV: 8 -0.425933601254E+03 -0.16302E-04 -0.74888E-06 1204 0.952E-03 0.708E-03
DAV: 9 -0.425933617520E+03 -0.16266E-04 -0.15068E-05 1416 0.900E-03 0.499E-03
DAV: 10 -0.425933621144E+03 -0.36242E-05 -0.22257E-06 1064 0.413E-03
89 F= -.42593362E+03 E0= -.42594512E+03 d E =-.184856E-01
curvature: -1.83 expect dE=-0.136E+00 dE for cont linesearch -0.143E-05
trial: gam= 1.80117 g(F)= 0.745E-01 g(S)= 0.000E+00 ort =-0.382E-03 (trialstep = 0.996E-01)
search vector abs. value= 0.678E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425939146359E+03 -0.55288E-02 -0.55203E-01 1568 0.177E+00 0.166E-01
DAV: 2 -0.425940554433E+03 -0.14081E-02 -0.15370E-02 1792 0.256E-01 0.866E-02
DAV: 3 -0.425940513911E+03 0.40521E-04 -0.27726E-04 1928 0.431E-02 0.570E-02
DAV: 4 -0.425940508366E+03 0.55455E-05 -0.18599E-04 1824 0.385E-02 0.213E-02
DAV: 5 -0.425940519429E+03 -0.11063E-04 -0.67063E-05 1680 0.190E-02 0.144E-02
DAV: 6 -0.425940522484E+03 -0.30555E-05 -0.18804E-05 1296 0.127E-02
90 F= -.42594052E+03 E0= -.42595216E+03 d E =-.690134E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.006901 1 .order -0.006873 -0.007350 -0.006396
step: 0.3986(harm= 0.7674) dis= 0.01977 next Energy= -425.961923 (dE=-0.283E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425943296036E+03 -0.27766E-02 -0.49586E+00 1568 0.532E+00 0.503E-01
DAV: 2 -0.425956066807E+03 -0.12771E-01 -0.13904E-01 1784 0.769E-01 0.259E-01
DAV: 3 -0.425955676076E+03 0.39073E-03 -0.23780E-03 1904 0.128E-01 0.171E-01
DAV: 4 -0.425955618102E+03 0.57974E-04 -0.19318E-03 1832 0.121E-01 0.640E-02
DAV: 5 -0.425955674682E+03 -0.56580E-04 -0.58290E-04 1768 0.565E-02 0.443E-02
DAV: 6 -0.425955682811E+03 -0.81293E-05 -0.19874E-04 1904 0.392E-02 0.236E-02
DAV: 7 -0.425955697760E+03 -0.14949E-04 -0.51214E-05 1664 0.153E-02 0.157E-02
DAV: 8 -0.425955714225E+03 -0.16465E-04 -0.68382E-06 1176 0.896E-03 0.654E-03
DAV: 9 -0.425955731834E+03 -0.17609E-04 -0.11928E-05 1304 0.825E-03 0.453E-03
DAV: 10 -0.425955735309E+03 -0.34753E-05 -0.21845E-06 1072 0.393E-03
91 F= -.42595574E+03 E0= -.42596780E+03 d E =-.221142E-01
curvature: -2.45 expect dE=-0.854E-01 dE for cont linesearch -0.511E-02
ZBRENT: increasing intervall
opt : 0.9964 next Energy= -425.962303 (dE=-0.287E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425913100039E+03 0.42632E-01 -0.19746E+01 1568 0.106E+01 0.101E+00
DAV: 2 -0.425964662153E+03 -0.51562E-01 -0.56312E-01 1784 0.154E+00 0.525E-01
DAV: 3 -0.425962947833E+03 0.17143E-02 -0.95497E-03 1896 0.259E-01 0.350E-01
DAV: 4 -0.425962710021E+03 0.23781E-03 -0.94851E-03 1816 0.261E-01 0.138E-01
DAV: 5 -0.425962876891E+03 -0.16687E-03 -0.23222E-03 1784 0.115E-01 0.977E-02
DAV: 6 -0.425962880763E+03 -0.38726E-05 -0.10116E-03 1936 0.867E-02 0.470E-02
DAV: 7 -0.425962926760E+03 -0.45997E-04 -0.20464E-04 1728 0.311E-02 0.304E-02
DAV: 8 -0.425962975979E+03 -0.49219E-04 -0.37762E-05 1536 0.187E-02 0.118E-02
DAV: 9 -0.425963018114E+03 -0.42135E-04 -0.30967E-05 1624 0.130E-02 0.787E-03
DAV: 10 -0.425963029542E+03 -0.11428E-04 -0.43699E-06 1128 0.590E-03 0.568E-03
DAV: 11 -0.425963057551E+03 -0.28009E-04 -0.70227E-06 1184 0.702E-03 0.324E-03
DAV: 12 -0.425963073978E+03 -0.16427E-04 -0.40000E-06 1200 0.484E-03 0.370E-03
DAV: 13 -0.425963091515E+03 -0.17537E-04 -0.23512E-06 1208 0.487E-03 0.243E-03
DAV: 14 -0.425963104344E+03 -0.12828E-04 -0.35245E-06 1224 0.464E-03 0.279E-03
DAV: 15 -0.425963110308E+03 -0.59646E-05 -0.79149E-07 1176 0.257E-03
92 F= -.42596311E+03 E0= -.42597595E+03 d E =-.294892E-01
curvature: -3.15 expect dE=-0.217E+00 dE for cont linesearch -0.730E-03
trial: gam= 0.98799 g(F)= 0.690E-01 g(S)= 0.000E+00 ort =-0.125E-01 (trialstep = 0.268E+00)
search vector abs. value= 0.706E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425965925891E+03 -0.28215E-02 -0.36687E+00 1568 0.456E+00 0.432E-01
DAV: 2 -0.425975164650E+03 -0.92388E-02 -0.10014E-01 1768 0.642E-01 0.229E-01
DAV: 3 -0.425974876213E+03 0.28844E-03 -0.15560E-03 1864 0.107E-01 0.151E-01
DAV: 4 -0.425974890647E+03 -0.14434E-04 -0.19901E-03 1816 0.115E-01 0.596E-02
DAV: 5 -0.425974905242E+03 -0.14595E-04 -0.42176E-04 1768 0.503E-02 0.436E-02
DAV: 6 -0.425974907153E+03 -0.19106E-05 -0.28193E-04 1808 0.437E-02 0.184E-02
DAV: 7 -0.425974914859E+03 -0.77063E-05 -0.33750E-05 1456 0.147E-02
93 F= -.42597491E+03 E0= -.42598800E+03 d E =-.118046E-01
trial-energy change: -0.011805 1 .order -0.011662 -0.015160 -0.008163
step: 0.5205(harm= 0.5805) dis= 0.02307 next Energy= -425.978882 (dE=-0.158E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425971194725E+03 0.37124E-02 -0.32578E+00 1568 0.430E+00 0.411E-01
DAV: 2 -0.425979495742E+03 -0.83010E-02 -0.90016E-02 1784 0.607E-01 0.217E-01
DAV: 3 -0.425979231409E+03 0.26433E-03 -0.14555E-03 1872 0.103E-01 0.142E-01
DAV: 4 -0.425979250804E+03 -0.19395E-04 -0.17345E-03 1808 0.107E-01 0.566E-02
DAV: 5 -0.425979269240E+03 -0.18435E-04 -0.35291E-04 1768 0.467E-02 0.399E-02
DAV: 6 -0.425979280744E+03 -0.11504E-04 -0.26433E-04 1816 0.419E-02 0.174E-02
DAV: 7 -0.425979288678E+03 -0.79345E-05 -0.29151E-05 1464 0.142E-02
94 F= -.42597929E+03 E0= -.42599259E+03 d E =-.161784E-01
curvature: -3.49 expect dE=-0.190E+00 dE for cont linesearch -0.445E-04
trial: gam= 0.41307 g(F)= 0.546E-01 g(S)= 0.000E+00 ort = 0.300E-02 (trialstep = 0.318E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425986155686E+03 -0.68749E-02 -0.16750E+00 1568 0.319E+00 0.384E-01
DAV: 2 -0.425991853629E+03 -0.56979E-02 -0.62874E-02 1800 0.526E-01 0.192E-01
DAV: 3 -0.425991454781E+03 0.39885E-03 -0.15391E-03 1952 0.113E-01 0.117E-01
DAV: 4 -0.425991390306E+03 0.64475E-04 -0.97502E-04 1840 0.830E-02 0.455E-02
DAV: 5 -0.425991402900E+03 -0.12594E-04 -0.25060E-04 2008 0.456E-02 0.242E-02
DAV: 6 -0.425991421634E+03 -0.18735E-04 -0.11152E-04 1808 0.262E-02 0.129E-02
DAV: 7 -0.425991426425E+03 -0.47911E-05 -0.13390E-05 1160 0.930E-03
95 F= -.42599143E+03 E0= -.42600483E+03 d E =-.121377E-01
trial-energy change: -0.012138 1 .order -0.012047 -0.017784 -0.006311
step: 0.4819(harm= 0.4936) dis= 0.01293 next Energy= -425.993058 (dE=-0.138E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425991848857E+03 -0.42722E-03 -0.44158E-01 1576 0.164E+00 0.200E-01
DAV: 2 -0.425993351862E+03 -0.15030E-02 -0.16594E-02 1800 0.270E-01 0.980E-02
DAV: 3 -0.425993247395E+03 0.10447E-03 -0.40238E-04 1952 0.582E-02 0.595E-02
DAV: 4 -0.425993233602E+03 0.13793E-04 -0.25449E-04 1840 0.424E-02 0.230E-02
DAV: 5 -0.425993238847E+03 -0.52455E-05 -0.63651E-05 1648 0.235E-02
96 F= -.42599324E+03 E0= -.42600670E+03 d E =-.139502E-01
curvature: -0.78 expect dE=-0.171E-01 dE for cont linesearch -0.125E-04
trial: gam= 0.45441 g(F)= 0.219E-01 g(S)= 0.000E+00 ort = 0.169E-02 (trialstep = 0.351E+00)
search vector abs. value= 0.602E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425997920038E+03 -0.46864E-02 -0.60631E-01 1568 0.189E+00 0.247E-01
DAV: 2 -0.425999901082E+03 -0.19810E-02 -0.21705E-02 1760 0.304E-01 0.110E-01
DAV: 3 -0.425999775340E+03 0.12574E-03 -0.48840E-04 1992 0.631E-02 0.660E-02
DAV: 4 -0.425999759887E+03 0.15454E-04 -0.31540E-04 1840 0.449E-02 0.246E-02
DAV: 5 -0.425999765317E+03 -0.54306E-05 -0.85752E-05 1800 0.281E-02
97 F= -.42599977E+03 E0= -.42601321E+03 d E =-.652647E-02
trial-energy change: -0.006526 1 .order -0.006470 -0.007977 -0.004963
step: 0.8100(harm= 0.9294) dis= 0.01256 next Energy= -426.003135 (dE=-0.990E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426000654793E+03 -0.89491E-03 -0.10351E+00 1568 0.246E+00 0.325E-01
DAV: 2 -0.426004005224E+03 -0.33504E-02 -0.36796E-02 1768 0.396E-01 0.142E-01
DAV: 3 -0.426003795466E+03 0.20976E-03 -0.82835E-04 1976 0.812E-02 0.851E-02
DAV: 4 -0.426003764986E+03 0.30480E-04 -0.50162E-04 1832 0.569E-02 0.313E-02
DAV: 5 -0.426003773955E+03 -0.89686E-05 -0.14693E-04 1928 0.359E-02 0.166E-02
DAV: 6 -0.426003783172E+03 -0.92171E-05 -0.45079E-05 1648 0.150E-02
98 F= -.42600378E+03 E0= -.42601721E+03 d E =-.105443E-01
curvature: -1.18 expect dE=-0.240E-01 dE for cont linesearch -0.180E-03
trial: gam= 0.84609 g(F)= 0.204E-01 g(S)= 0.000E+00 ort = 0.303E-02 (trialstep = 0.388E+00)
search vector abs. value= 0.686E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426009640533E+03 -0.58666E-02 -0.47952E-01 1568 0.168E+00 0.214E-01
DAV: 2 -0.426011241779E+03 -0.16012E-02 -0.17128E-02 1808 0.276E-01 0.107E-01
DAV: 3 -0.426011168121E+03 0.73658E-04 -0.33289E-04 2016 0.580E-02 0.646E-02
DAV: 4 -0.426011200685E+03 -0.32564E-04 -0.44820E-04 1792 0.530E-02 0.280E-02
DAV: 5 -0.426011194993E+03 0.56915E-05 -0.80445E-05 1744 0.297E-02
99 F= -.42601119E+03 E0= -.42602463E+03 d E =-.741182E-02
trial-energy change: -0.007412 1 .order -0.007379 -0.008917 -0.005841
step: 1.1259(harm= 1.1259) dis= 0.02191 next Energy= -426.016705 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426011238550E+03 -0.37865E-04 -0.17243E+00 1568 0.319E+00 0.404E-01
DAV: 2 -0.426017009534E+03 -0.57710E-02 -0.61622E-02 1816 0.523E-01 0.205E-01
DAV: 3 -0.426016716109E+03 0.29343E-03 -0.12346E-03 2032 0.113E-01 0.123E-01
DAV: 4 -0.426016830087E+03 -0.11398E-03 -0.16792E-03 1792 0.101E-01 0.547E-02
DAV: 5 -0.426016801698E+03 0.28388E-04 -0.31176E-04 2200 0.594E-02 0.299E-02
DAV: 6 -0.426016836746E+03 -0.35048E-04 -0.24487E-04 1720 0.355E-02 0.174E-02
DAV: 7 -0.426016835921E+03 0.82533E-06 -0.13454E-05 1128 0.153E-02
100 F= -.42601684E+03 E0= -.42603029E+03 d E =-.130527E-01
curvature: -1.68 expect dE=-0.684E-01 dE for cont linesearch -0.920E-07
trial: gam= 2.22299 g(F)= 0.406E-01 g(S)= 0.000E+00 ort = 0.613E-04 (trialstep = 0.968E-01)
search vector abs. value= 0.380E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426020050217E+03 -0.32135E-02 -0.16801E-01 1576 0.970E-01 0.115E-01
DAV: 2 -0.426020577357E+03 -0.52714E-03 -0.56931E-03 1744 0.158E-01 0.545E-02
DAV: 3 -0.426020583427E+03 -0.60695E-05 -0.14179E-04 1896 0.292E-02 0.346E-02
DAV: 4 -0.426020595018E+03 -0.11591E-04 -0.53349E-05 1640 0.214E-02 0.131E-02
DAV: 5 -0.426020603817E+03 -0.87987E-05 -0.22114E-05 1432 0.111E-02
101 F= -.42602060E+03 E0= -.42603407E+03 d E =-.376790E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003768 1 .order -0.003731 -0.003947 -0.003515
step: 0.3871(harm= 0.8852) dis= 0.01642 next Energy= -426.034887 (dE=-0.181E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426024405470E+03 -0.38105E-02 -0.15069E+00 1568 0.291E+00 0.336E-01
DAV: 2 -0.426029200952E+03 -0.47955E-02 -0.51190E-02 1744 0.470E-01 0.164E-01
DAV: 3 -0.426029174339E+03 0.26613E-04 -0.85529E-04 1920 0.771E-02 0.105E-01
DAV: 4 -0.426029261821E+03 -0.87482E-04 -0.79459E-04 1832 0.748E-02 0.363E-02
DAV: 5 -0.426029276584E+03 -0.14763E-04 -0.19595E-04 1784 0.352E-02 0.270E-02
DAV: 6 -0.426029282721E+03 -0.61365E-05 -0.11050E-04 1776 0.275E-02 0.126E-02
DAV: 7 -0.426029286514E+03 -0.37933E-05 -0.11284E-05 1088 0.890E-03
102 F= -.42602929E+03 E0= -.42604278E+03 d E =-.124506E-01
curvature: -2.48 expect dE=-0.692E-01 dE for cont linesearch -0.357E-02
ZBRENT: increasing intervall
opt : 0.9677 next Energy= -426.035362 (dE=-0.185E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426016294991E+03 0.12988E-01 -0.59999E+00 1568 0.580E+00 0.665E-01
DAV: 2 -0.426035247117E+03 -0.18952E-01 -0.20197E-01 1728 0.932E-01 0.327E-01
DAV: 3 -0.426035119032E+03 0.12808E-03 -0.32917E-03 1920 0.152E-01 0.208E-01
DAV: 4 -0.426035455273E+03 -0.33624E-03 -0.29833E-03 1840 0.145E-01 0.689E-02
DAV: 5 -0.426035516205E+03 -0.60932E-04 -0.76401E-04 1784 0.695E-02 0.508E-02
DAV: 6 -0.426035541469E+03 -0.25264E-04 -0.40734E-04 1800 0.523E-02 0.252E-02
DAV: 7 -0.426035550888E+03 -0.94190E-05 -0.40329E-05 1544 0.172E-02
103 F= -.42603555E+03 E0= -.42604910E+03 d E =-.187150E-01
curvature: -4.22 expect dE=-0.254E+00 dE for cont linesearch -0.313E-04
trial: gam= 1.29870 g(F)= 0.603E-01 g(S)= 0.000E+00 ort =-0.168E-02 (trialstep = 0.148E+00)
search vector abs. value= 0.697E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426041415950E+03 -0.58745E-02 -0.67334E-01 1568 0.193E+00 0.227E-01
DAV: 2 -0.426043421991E+03 -0.20060E-02 -0.21112E-02 1760 0.303E-01 0.108E-01
DAV: 3 -0.426043430535E+03 -0.85445E-05 -0.35854E-04 1952 0.518E-02 0.660E-02
DAV: 4 -0.426043485983E+03 -0.55448E-04 -0.27302E-04 1800 0.445E-02 0.223E-02
DAV: 5 -0.426043498393E+03 -0.12410E-04 -0.76531E-05 1736 0.232E-02 0.147E-02
DAV: 6 -0.426043507192E+03 -0.87993E-05 -0.29906E-05 1488 0.136E-02
104 F= -.42604351E+03 E0= -.42605710E+03 d E =-.795630E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.007956 1 .order -0.007915 -0.008587 -0.007243
step: 0.5910(harm= 0.9444) dis= 0.03354 next Energy= -426.055843 (dE=-0.203E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426040733155E+03 0.27652E-02 -0.60181E+00 1568 0.578E+00 0.675E-01
DAV: 2 -0.426058299241E+03 -0.17566E-01 -0.18602E-01 1768 0.898E-01 0.323E-01
DAV: 3 -0.426058310465E+03 -0.11224E-04 -0.31150E-03 1960 0.153E-01 0.197E-01
DAV: 4 -0.426058696970E+03 -0.38650E-03 -0.24354E-03 1832 0.133E-01 0.653E-02
DAV: 5 -0.426058759506E+03 -0.62537E-04 -0.68827E-04 1792 0.690E-02 0.436E-02
DAV: 6 -0.426058795509E+03 -0.36003E-04 -0.26313E-04 1816 0.398E-02 0.224E-02
DAV: 7 -0.426058807902E+03 -0.12393E-04 -0.21046E-05 1384 0.129E-02 0.154E-02
DAV: 8 -0.426058831638E+03 -0.23735E-04 -0.20401E-05 1344 0.130E-02 0.694E-03
DAV: 9 -0.426058846502E+03 -0.14865E-04 -0.59255E-06 1168 0.570E-03 0.470E-03
DAV: 10 -0.426058852440E+03 -0.59379E-05 -0.17997E-06 1088 0.379E-03
105 F= -.42605885E+03 E0= -.42607255E+03 d E =-.233016E-01
curvature: -4.55 expect dE=-0.108E+00 dE for cont linesearch -0.263E-02
ZBRENT: increasing intervall
opt : 1.4775 next Energy= -426.050992 (dE=-0.154E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425978299891E+03 0.80547E-01 -0.23763E+01 1568 0.115E+01 0.133E+00
DAV: 2 -0.426046896439E+03 -0.68597E-01 -0.72897E-01 1776 0.178E+00 0.649E-01
DAV: 3 -0.426046710215E+03 0.18622E-03 -0.13329E-02 1968 0.313E-01 0.396E-01
DAV: 4 -0.426048030036E+03 -0.13198E-02 -0.92081E-03 1832 0.262E-01 0.133E-01
DAV: 5 -0.426048301496E+03 -0.27146E-03 -0.27051E-03 1816 0.138E-01 0.849E-02
DAV: 6 -0.426048423478E+03 -0.12198E-03 -0.99484E-04 1824 0.775E-02 0.438E-02
DAV: 7 -0.426048459925E+03 -0.36447E-04 -0.91322E-05 1728 0.258E-02 0.302E-02
DAV: 8 -0.426048531696E+03 -0.71771E-04 -0.76979E-05 1684 0.246E-02 0.136E-02
DAV: 9 -0.426048573621E+03 -0.41924E-04 -0.17872E-05 1376 0.103E-02 0.854E-03
DAV: 10 -0.426048590573E+03 -0.16952E-04 -0.77472E-06 1200 0.736E-03 0.478E-03
DAV: 11 -0.426048608158E+03 -0.17585E-04 -0.62554E-06 1128 0.674E-03 0.342E-03
DAV: 12 -0.426048623754E+03 -0.15596E-04 -0.34455E-06 1152 0.447E-03 0.416E-03
DAV: 13 -0.426048634419E+03 -0.10664E-04 -0.14645E-06 1144 0.368E-03 0.289E-03
DAV: 14 -0.426048639457E+03 -0.50388E-05 -0.27061E-06 1136 0.451E-03
106 F= -.42604864E+03 E0= -.42606257E+03 d E =-.130886E-01
curvature: 13.58 expect dE= 0.172E+01 dE for cont linesearch 0.393E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8651 next Energy= -426.061604 (dE=-0.261E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426027568657E+03 0.21066E-01 -0.11348E+01 1568 0.795E+00 0.932E-01
DAV: 2 -0.426061087785E+03 -0.33519E-01 -0.35493E-01 1768 0.124E+00 0.456E-01
DAV: 3 -0.426060830222E+03 0.25756E-03 -0.64741E-03 1960 0.226E-01 0.279E-01
DAV: 4 -0.426061585769E+03 -0.75555E-03 -0.61840E-03 1824 0.199E-01 0.108E-01
DAV: 5 -0.426061631510E+03 -0.45741E-04 -0.13662E-03 1824 0.978E-02 0.671E-02
DAV: 6 -0.426061702637E+03 -0.71127E-04 -0.70833E-04 1824 0.635E-02 0.322E-02
DAV: 7 -0.426061715312E+03 -0.12675E-04 -0.48247E-05 1768 0.193E-02 0.220E-02
DAV: 8 -0.426061741215E+03 -0.25903E-04 -0.53751E-05 1608 0.206E-02 0.110E-02
DAV: 9 -0.426061757597E+03 -0.16383E-04 -0.11367E-05 1264 0.800E-03 0.808E-03
DAV: 10 -0.426061765147E+03 -0.75493E-05 -0.33539E-06 1144 0.551E-03
107 F= -.42606177E+03 E0= -.42607553E+03 d E =-.262143E-01
curvature: -0.95 expect dE=-0.316E-01 dE for cont linesearch -0.200E-05
trial: gam= 0.43099 g(F)= 0.332E-01 g(S)= 0.000E+00 ort = 0.121E-02 (trialstep = 0.291E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426065923605E+03 -0.41660E-02 -0.10208E+00 1568 0.241E+00 0.292E-01
DAV: 2 -0.426069329723E+03 -0.34061E-02 -0.37812E-02 1800 0.403E-01 0.137E-01
DAV: 3 -0.426069231374E+03 0.98349E-04 -0.12001E-03 1896 0.864E-02 0.861E-02
DAV: 4 -0.426069207364E+03 0.24010E-04 -0.33190E-04 1928 0.498E-02 0.387E-02
DAV: 5 -0.426069221284E+03 -0.13920E-04 -0.13876E-04 1832 0.301E-02 0.193E-02
DAV: 6 -0.426069220853E+03 0.43075E-06 -0.54695E-05 1672 0.199E-02
108 F= -.42606922E+03 E0= -.42608310E+03 d E =-.745571E-02
trial-energy change: -0.007456 1 .order -0.007466 -0.009810 -0.005122
step: 0.6093(harm= 0.6093) dis= 0.01966 next Energy= -426.072029 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426067993071E+03 0.12282E-02 -0.12169E+00 1568 0.263E+00 0.321E-01
DAV: 2 -0.426072065304E+03 -0.40722E-02 -0.45246E-02 1800 0.441E-01 0.149E-01
DAV: 3 -0.426071944738E+03 0.12057E-03 -0.13829E-03 1896 0.933E-02 0.935E-02
DAV: 4 -0.426071915790E+03 0.28948E-04 -0.40534E-04 1928 0.548E-02 0.414E-02
DAV: 5 -0.426071933281E+03 -0.17491E-04 -0.16099E-04 1840 0.327E-02 0.209E-02
DAV: 6 -0.426071936205E+03 -0.29236E-05 -0.65566E-05 1688 0.217E-02
109 F= -.42607194E+03 E0= -.42608592E+03 d E =-.101711E-01
curvature: -1.48 expect dE=-0.512E-01 dE for cont linesearch -0.775E-07
trial: gam= 1.10915 g(F)= 0.346E-01 g(S)= 0.000E+00 ort = 0.925E-04 (trialstep = 0.246E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426076983642E+03 -0.50504E-02 -0.87325E-01 1568 0.221E+00 0.265E-01
DAV: 2 -0.426079576941E+03 -0.25933E-02 -0.27902E-02 1776 0.345E-01 0.113E-01
DAV: 3 -0.426079558792E+03 0.18149E-04 -0.54641E-04 1960 0.609E-02 0.705E-02
DAV: 4 -0.426079584659E+03 -0.25867E-04 -0.34525E-04 1840 0.524E-02 0.268E-02
DAV: 5 -0.426079597200E+03 -0.12541E-04 -0.96408E-05 1720 0.256E-02 0.189E-02
DAV: 6 -0.426079602763E+03 -0.55632E-05 -0.51516E-05 1632 0.193E-02
110 F= -.42607960E+03 E0= -.42609363E+03 d E =-.766656E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.007667 1 .order -0.007642 -0.008535 -0.006750
step: 0.9836(harm= 1.1760) dis= 0.03835 next Energy= -426.092344 (dE=-0.204E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426068482269E+03 0.11115E-01 -0.78373E+00 1568 0.662E+00 0.790E-01
DAV: 2 -0.426091623138E+03 -0.23141E-01 -0.24999E-01 1776 0.104E+00 0.339E-01
DAV: 3 -0.426091421410E+03 0.20173E-03 -0.51541E-03 1968 0.185E-01 0.212E-01
DAV: 4 -0.426091560920E+03 -0.13951E-03 -0.29823E-03 1896 0.155E-01 0.812E-02
DAV: 5 -0.426091662138E+03 -0.10122E-03 -0.85957E-04 1784 0.757E-02 0.559E-02
DAV: 6 -0.426091682175E+03 -0.20037E-04 -0.45283E-04 1880 0.571E-02 0.253E-02
DAV: 7 -0.426091692128E+03 -0.99530E-05 -0.76342E-05 1664 0.205E-02
111 F= -.42609169E+03 E0= -.42610586E+03 d E =-.197559E-01
curvature: -3.83 expect dE=-0.156E+00 dE for cont linesearch -0.346E-03
trial: gam= 1.05841 g(F)= 0.408E-01 g(S)= 0.000E+00 ort = 0.462E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.315E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426099215228E+03 -0.75331E-02 -0.16230E+00 1568 0.302E+00 0.344E-01
DAV: 2 -0.426104020606E+03 -0.48054E-02 -0.52445E-02 1768 0.484E-01 0.156E-01
DAV: 3 -0.426104000174E+03 0.20432E-04 -0.10486E-03 1920 0.809E-02 0.101E-01
DAV: 4 -0.426104028273E+03 -0.28099E-04 -0.60028E-04 1848 0.728E-02 0.371E-02
DAV: 5 -0.426104061592E+03 -0.33318E-04 -0.20952E-04 1784 0.365E-02 0.286E-02
DAV: 6 -0.426104065819E+03 -0.42274E-05 -0.93019E-05 1800 0.262E-02
112 F= -.42610407E+03 E0= -.42611827E+03 d E =-.123737E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.012374 1 .order -0.012325 -0.013462 -0.011187
step: 1.1795(harm= 1.7446) dis= 0.05913 next Energy= -426.123488 (dE=-0.318E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426084754351E+03 0.19307E-01 -0.14505E+01 1568 0.904E+00 0.103E+00
DAV: 2 -0.426127630229E+03 -0.42876E-01 -0.46774E-01 1776 0.145E+00 0.470E-01
DAV: 3 -0.426127247340E+03 0.38289E-03 -0.89307E-03 1944 0.237E-01 0.305E-01
DAV: 4 -0.426127405299E+03 -0.15796E-03 -0.56653E-03 1840 0.222E-01 0.110E-01
DAV: 5 -0.426127634443E+03 -0.22914E-03 -0.18955E-03 1832 0.111E-01 0.861E-02
DAV: 6 -0.426127645520E+03 -0.11077E-04 -0.83438E-04 1880 0.772E-02 0.440E-02
DAV: 7 -0.426127675322E+03 -0.29801E-04 -0.14998E-04 1760 0.281E-02 0.278E-02
DAV: 8 -0.426127704895E+03 -0.29573E-04 -0.29518E-05 1496 0.153E-02 0.117E-02
DAV: 9 -0.426127734057E+03 -0.29162E-04 -0.94337E-06 1184 0.978E-03 0.442E-03
DAV: 10 -0.426127751279E+03 -0.17223E-04 -0.96078E-06 1232 0.862E-03 0.444E-03
DAV: 11 -0.426127757544E+03 -0.62653E-05 -0.30236E-06 1088 0.412E-03
113 F= -.42612776E+03 E0= -.42614208E+03 d E =-.360654E-01
curvature: -5.10 expect dE=-0.247E+00 dE for cont linesearch -0.397E-02
ZBRENT: increasing intervall
opt : 2.9486 next Energy= -426.116021 (dE=-0.243E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.425948639215E+03 0.17911E+00 -0.57067E+01 1568 0.180E+01 0.204E+00
DAV: 2 -0.426118253873E+03 -0.16961E+00 -0.18508E+00 1776 0.287E+00 0.951E-01
DAV: 3 -0.426115537508E+03 0.27164E-02 -0.34624E-02 1928 0.469E-01 0.620E-01
DAV: 4 -0.426115808094E+03 -0.27059E-03 -0.25447E-02 1832 0.456E-01 0.231E-01
DAV: 5 -0.426116519709E+03 -0.71161E-03 -0.74383E-03 1816 0.222E-01 0.175E-01
DAV: 6 -0.426116561104E+03 -0.41395E-04 -0.33940E-03 1864 0.152E-01 0.865E-02
DAV: 7 -0.426116643691E+03 -0.82587E-04 -0.57163E-04 1744 0.542E-02 0.572E-02
DAV: 8 -0.426116717993E+03 -0.74302E-04 -0.12319E-04 1800 0.318E-02 0.243E-02
DAV: 9 -0.426116790215E+03 -0.72222E-04 -0.43256E-05 1648 0.188E-02 0.104E-02
DAV: 10 -0.426116828616E+03 -0.38401E-04 -0.24154E-05 1504 0.135E-02 0.699E-03
DAV: 11 -0.426116853984E+03 -0.25368E-04 -0.75108E-06 1176 0.706E-03 0.593E-03
DAV: 12 -0.426116899476E+03 -0.45491E-04 -0.71534E-06 1160 0.821E-03 0.376E-03
DAV: 13 -0.426116913697E+03 -0.14221E-04 -0.55337E-06 1224 0.491E-03 0.318E-03
DAV: 14 -0.426116920196E+03 -0.64993E-05 -0.20499E-06 1120 0.376E-03
114 F= -.42611692E+03 E0= -.42613150E+03 d E =-.252281E-01
curvature: 15.09 expect dE= 0.465E+01 dE for cont linesearch 0.402E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.8002 next Energy= -426.132616 (dE=-0.409E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426060881004E+03 0.56033E-01 -0.24049E+01 1568 0.117E+01 0.133E+00
DAV: 2 -0.426133323046E+03 -0.72442E-01 -0.79071E-01 1784 0.187E+00 0.617E-01
DAV: 3 -0.426132189426E+03 0.11336E-02 -0.14611E-02 1888 0.316E-01 0.409E-01
DAV: 4 -0.426132606872E+03 -0.41745E-03 -0.15233E-02 1832 0.346E-01 0.164E-01
DAV: 5 -0.426132812819E+03 -0.20595E-03 -0.37316E-03 1792 0.153E-01 0.133E-01
DAV: 6 -0.426132754561E+03 0.58258E-04 -0.17453E-03 1904 0.111E-01 0.583E-02
DAV: 7 -0.426132785370E+03 -0.30809E-04 -0.34347E-04 1776 0.412E-02 0.374E-02
DAV: 8 -0.426132801817E+03 -0.16447E-04 -0.50918E-05 1664 0.213E-02 0.151E-02
DAV: 9 -0.426132823971E+03 -0.22153E-04 -0.31824E-05 1568 0.155E-02 0.730E-03
DAV: 10 -0.426132831990E+03 -0.80190E-05 -0.74151E-06 1120 0.717E-03
115 F= -.42613283E+03 E0= -.42614725E+03 d E =-.411399E-01
curvature: -1.82 expect dE=-0.199E+00 dE for cont linesearch -0.992E-06
trial: gam= 2.88498 g(F)= 0.109E+00 g(S)= 0.000E+00 ort = 0.414E-03 (trialstep = 0.687E-01)
search vector abs. value= 0.273E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426138082076E+03 -0.52581E-02 -0.69661E-01 1568 0.196E+00 0.212E-01
DAV: 2 -0.426140046292E+03 -0.19642E-02 -0.21138E-02 1768 0.303E-01 0.102E-01
DAV: 3 -0.426140046847E+03 -0.55491E-06 -0.32653E-04 1896 0.479E-02 0.660E-02
DAV: 4 -0.426140086335E+03 -0.39488E-04 -0.36221E-04 1784 0.523E-02 0.237E-02
DAV: 5 -0.426140091487E+03 -0.51526E-05 -0.88701E-05 1768 0.233E-02
116 F= -.42614009E+03 E0= -.42615453E+03 d E =-.725950E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.007259 1 .order -0.007168 -0.007567 -0.006768
step: 0.2747(harm= 0.6509) dis= 0.04089 next Energy= -426.168685 (dE=-0.359E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426139329853E+03 0.75648E-03 -0.62398E+00 1568 0.589E+00 0.637E-01
DAV: 2 -0.426156901254E+03 -0.17571E-01 -0.19051E-01 1776 0.909E-01 0.310E-01
DAV: 3 -0.426156751180E+03 0.15007E-03 -0.29582E-03 1888 0.146E-01 0.201E-01
DAV: 4 -0.426157032139E+03 -0.28096E-03 -0.37542E-03 1824 0.167E-01 0.770E-02
DAV: 5 -0.426157055313E+03 -0.23174E-04 -0.84891E-04 1776 0.734E-02 0.638E-02
DAV: 6 -0.426157054226E+03 0.10861E-05 -0.57637E-04 1832 0.620E-02 0.230E-02
DAV: 7 -0.426157070605E+03 -0.16378E-04 -0.75775E-05 1664 0.200E-02 0.160E-02
DAV: 8 -0.426157086529E+03 -0.15924E-04 -0.17254E-05 1384 0.116E-02 0.617E-03
DAV: 9 -0.426157102227E+03 -0.15698E-04 -0.89223E-06 1168 0.753E-03 0.456E-03
DAV: 10 -0.426157108371E+03 -0.61438E-05 -0.19543E-06 1120 0.341E-03
117 F= -.42615711E+03 E0= -.42617161E+03 d E =-.242764E-01
curvature: -4.70 expect dE=-0.302E+00 dE for cont linesearch -0.710E-02
ZBRENT: increasing intervall
opt : 0.6868 next Energy= -426.169454 (dE=-0.366E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426096472833E+03 0.60629E-01 -0.24639E+01 1568 0.117E+01 0.125E+00
DAV: 2 -0.426165614478E+03 -0.69142E-01 -0.74818E-01 1760 0.180E+00 0.627E-01
DAV: 3 -0.426164417562E+03 0.11969E-02 -0.12006E-02 1904 0.299E-01 0.406E-01
DAV: 4 -0.426165384201E+03 -0.96664E-03 -0.15577E-02 1816 0.335E-01 0.160E-01
DAV: 5 -0.426165421213E+03 -0.37012E-04 -0.33035E-03 1760 0.149E-01 0.125E-01
DAV: 6 -0.426165453397E+03 -0.32184E-04 -0.23976E-03 1808 0.123E-01 0.449E-02
DAV: 7 -0.426165497377E+03 -0.43980E-04 -0.27099E-04 1720 0.391E-02 0.319E-02
DAV: 8 -0.426165549347E+03 -0.51970E-04 -0.10382E-04 1744 0.271E-02 0.127E-02
DAV: 9 -0.426165591526E+03 -0.42179E-04 -0.28002E-05 1608 0.125E-02 0.108E-02
DAV: 10 -0.426165613796E+03 -0.22270E-04 -0.51062E-06 1192 0.704E-03 0.706E-03
DAV: 11 -0.426165641406E+03 -0.27610E-04 -0.16120E-05 1432 0.101E-02 0.506E-03
DAV: 12 -0.426165648286E+03 -0.68801E-05 -0.38900E-06 1096 0.455E-03
118 F= -.42616565E+03 E0= -.42618026E+03 d E =-.328163E-01
curvature: -8.17 expect dE=-0.100E+01 dE for cont linesearch -0.235E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5616 next Energy= -426.167403 (dE=-0.346E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426160854066E+03 0.47873E-02 -0.22707E+00 1568 0.356E+00 0.384E-01
DAV: 2 -0.426167163192E+03 -0.63091E-02 -0.68787E-02 1768 0.547E-01 0.190E-01
DAV: 3 -0.426167089576E+03 0.73616E-04 -0.11737E-03 1880 0.935E-02 0.124E-01
DAV: 4 -0.426167207263E+03 -0.11769E-03 -0.16308E-03 1808 0.107E-01 0.531E-02
DAV: 5 -0.426167208772E+03 -0.15093E-05 -0.34096E-04 1816 0.467E-02 0.410E-02
DAV: 6 -0.426167205613E+03 0.31587E-05 -0.23127E-04 1848 0.390E-02 0.141E-02
DAV: 7 -0.426167209736E+03 -0.41230E-05 -0.31446E-05 1488 0.125E-02
119 F= -.42616721E+03 E0= -.42618179E+03 d E =-.343777E-01
curvature: -6.10 expect dE=-0.520E+00 dE for cont linesearch -0.284E-04
trial: gam= 0.48261 g(F)= 0.853E-01 g(S)= 0.000E+00 ort = 0.357E-02 (trialstep = 0.167E+00)
search vector abs. value= 0.725E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426175768231E+03 -0.85626E-02 -0.14326E+00 1568 0.288E+00 0.331E-01
DAV: 2 -0.426180031491E+03 -0.42633E-02 -0.47176E-02 1736 0.460E-01 0.157E-01
DAV: 3 -0.426179885264E+03 0.14623E-03 -0.92950E-04 1872 0.789E-02 0.101E-01
DAV: 4 -0.426179865193E+03 0.20071E-04 -0.76774E-04 1800 0.772E-02 0.371E-02
DAV: 5 -0.426179876760E+03 -0.11567E-04 -0.21965E-04 1792 0.369E-02 0.290E-02
DAV: 6 -0.426179875208E+03 0.15523E-05 -0.99943E-05 1784 0.258E-02
120 F= -.42617988E+03 E0= -.42619445E+03 d E =-.126655E-01
trial-energy change: -0.012665 1 .order -0.012655 -0.014550 -0.010760
step: 0.6421(harm= 0.6421) dis= 0.04936 next Energy= -426.195137 (dE=-0.279E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426162945481E+03 0.16931E-01 -0.11505E+01 1568 0.817E+00 0.944E-01
DAV: 2 -0.426197375901E+03 -0.34430E-01 -0.37854E-01 1760 0.130E+00 0.445E-01
DAV: 3 -0.426196080140E+03 0.12958E-02 -0.69874E-03 1880 0.220E-01 0.283E-01
DAV: 4 -0.426195933330E+03 0.14681E-03 -0.60907E-03 1824 0.218E-01 0.101E-01
DAV: 5 -0.426196040117E+03 -0.10679E-03 -0.17544E-03 1792 0.106E-01 0.810E-02
DAV: 6 -0.426196059158E+03 -0.19041E-04 -0.75497E-04 1824 0.695E-02 0.401E-02
DAV: 7 -0.426196082549E+03 -0.23391E-04 -0.84299E-05 1744 0.218E-02 0.273E-02
DAV: 8 -0.426196110575E+03 -0.28026E-04 -0.22731E-05 1432 0.151E-02 0.116E-02
DAV: 9 -0.426196136683E+03 -0.26107E-04 -0.13513E-05 1280 0.971E-03 0.544E-03
DAV: 10 -0.426196147339E+03 -0.10657E-04 -0.48466E-06 1152 0.582E-03 0.349E-03
DAV: 11 -0.426196158909E+03 -0.11569E-04 -0.30307E-06 1144 0.434E-03 0.261E-03
DAV: 12 -0.426196177202E+03 -0.18293E-04 -0.34968E-06 1176 0.500E-03 0.312E-03
DAV: 13 -0.426196187017E+03 -0.98149E-05 -0.21447E-06 1208 0.362E-03
121 F= -.42619619E+03 E0= -.42621071E+03 d E =-.289773E-01
curvature: -2.68 expect dE=-0.936E-01 dE for cont linesearch -0.850E-04
trial: gam= 0.37593 g(F)= 0.350E-01 g(S)= 0.000E+00 ort = 0.480E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426201435331E+03 -0.52581E-02 -0.77369E-01 1568 0.217E+00 0.273E-01
DAV: 2 -0.426204015557E+03 -0.25802E-02 -0.28612E-02 1784 0.362E-01 0.120E-01
DAV: 3 -0.426203885663E+03 0.12989E-03 -0.62471E-04 1928 0.708E-02 0.782E-02
DAV: 4 -0.426203861116E+03 0.24547E-04 -0.53995E-04 1848 0.678E-02 0.310E-02
DAV: 5 -0.426203864978E+03 -0.38623E-05 -0.13725E-04 1760 0.312E-02 0.227E-02
DAV: 6 -0.426203867521E+03 -0.25423E-05 -0.75936E-05 1776 0.225E-02
122 F= -.42620387E+03 E0= -.42621829E+03 d E =-.768050E-02
trial-energy change: -0.007681 1 .order -0.007593 -0.009642 -0.005543
step: 0.5423(harm= 0.6169) dis= 0.01591 next Energy= -426.206934 (dE=-0.107E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426204826973E+03 -0.96199E-03 -0.88345E-01 1568 0.232E+00 0.297E-01
DAV: 2 -0.426207785393E+03 -0.29584E-02 -0.32836E-02 1784 0.387E-01 0.128E-01
DAV: 3 -0.426207634188E+03 0.15120E-03 -0.69731E-04 1936 0.759E-02 0.829E-02
DAV: 4 -0.426207604387E+03 0.29801E-04 -0.61909E-04 1856 0.729E-02 0.329E-02
DAV: 5 -0.426207607665E+03 -0.32781E-05 -0.16327E-04 1752 0.340E-02 0.246E-02
DAV: 6 -0.426207609811E+03 -0.21460E-05 -0.85359E-05 1784 0.236E-02
123 F= -.42620761E+03 E0= -.42622192E+03 d E =-.114228E-01
curvature: -1.13 expect dE=-0.233E-01 dE for cont linesearch -0.164E-03
ZBRENT: extrapolating
opt : 0.6186 next Energy= -426.207783 (dE=-0.116E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426207608525E+03 -0.85965E-06 -0.66024E-02 1600 0.634E-01 0.847E-02
DAV: 2 -0.426207832262E+03 -0.22374E-03 -0.24747E-03 1784 0.106E-01 0.346E-02
DAV: 3 -0.426207821892E+03 0.10371E-04 -0.49491E-05 1848 0.213E-02 0.221E-02
DAV: 4 -0.426207821755E+03 0.13688E-06 -0.44006E-05 1664 0.201E-02
124 F= -.42620782E+03 E0= -.42622210E+03 d E =-.116347E-01
curvature: -1.19 expect dE=-0.316E-01 dE for cont linesearch -0.124E-06
trial: gam= 0.80916 g(F)= 0.265E-01 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426211544704E+03 -0.37228E-02 -0.11571E+00 1568 0.262E+00 0.292E-01
DAV: 2 -0.426215002596E+03 -0.34579E-02 -0.38261E-02 1776 0.410E-01 0.137E-01
DAV: 3 -0.426214865171E+03 0.13743E-03 -0.76278E-04 1920 0.758E-02 0.872E-02
DAV: 4 -0.426214854490E+03 0.10681E-04 -0.57757E-04 1824 0.667E-02 0.355E-02
DAV: 5 -0.426214862706E+03 -0.82161E-05 -0.13975E-04 1752 0.317E-02 0.216E-02
DAV: 6 -0.426214868792E+03 -0.60857E-05 -0.70785E-05 1720 0.208E-02
125 F= -.42621487E+03 E0= -.42622905E+03 d E =-.704704E-02
trial-energy change: -0.007047 1 .order -0.006903 -0.008816 -0.004990
step: 0.6375(harm= 0.7686) dis= 0.01570 next Energy= -426.217252 (dE=-0.943E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426215188219E+03 -0.32551E-03 -0.96129E-01 1568 0.239E+00 0.268E-01
DAV: 2 -0.426218068463E+03 -0.28802E-02 -0.31753E-02 1776 0.373E-01 0.123E-01
DAV: 3 -0.426217961783E+03 0.10668E-03 -0.61582E-04 1920 0.679E-02 0.777E-02
DAV: 4 -0.426217954836E+03 0.69470E-05 -0.43777E-04 1832 0.572E-02 0.312E-02
DAV: 5 -0.426217962335E+03 -0.74988E-05 -0.10693E-04 1720 0.282E-02 0.184E-02
DAV: 6 -0.426217968251E+03 -0.59162E-05 -0.52024E-05 1712 0.176E-02
126 F= -.42621797E+03 E0= -.42623205E+03 d E =-.101465E-01
curvature: -1.57 expect dE=-0.206E-01 dE for cont linesearch -0.284E-03
ZBRENT: extrapolating
opt : 0.7739 next Energy= -426.218284 (dE=-0.105E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426217765672E+03 0.19666E-03 -0.19365E-01 1576 0.107E+00 0.122E-01
DAV: 2 -0.426218348515E+03 -0.58284E-03 -0.64142E-03 1776 0.167E-01 0.546E-02
DAV: 3 -0.426218329588E+03 0.18927E-04 -0.12304E-04 1912 0.302E-02 0.342E-02
DAV: 4 -0.426218330695E+03 -0.11073E-05 -0.84056E-05 1728 0.250E-02
127 F= -.42621833E+03 E0= -.42623236E+03 d E =-.105089E-01
curvature: -1.75 expect dE=-0.309E-01 dE for cont linesearch -0.495E-05
trial: gam= 0.62050 g(F)= 0.177E-01 g(S)= 0.000E+00 ort =-0.580E-03 (trialstep = 0.422E+00)
search vector abs. value= 0.627E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426220736966E+03 -0.24074E-02 -0.10134E+00 1568 0.251E+00 0.302E-01
DAV: 2 -0.426223755845E+03 -0.30189E-02 -0.34489E-02 1800 0.401E-01 0.132E-01
DAV: 3 -0.426223604830E+03 0.15102E-03 -0.83904E-04 1928 0.791E-02 0.848E-02
DAV: 4 -0.426223558945E+03 0.45885E-04 -0.59195E-04 1896 0.749E-02 0.332E-02
DAV: 5 -0.426223569083E+03 -0.10138E-04 -0.19528E-04 1808 0.355E-02 0.269E-02
DAV: 6 -0.426223566896E+03 0.21869E-05 -0.89761E-05 1744 0.252E-02
128 F= -.42622357E+03 E0= -.42623761E+03 d E =-.523620E-02
trial-energy change: -0.005236 1 .order -0.005100 -0.007311 -0.002888
step: 0.6366(harm= 0.6968) dis= 0.00994 next Energy= -426.224321 (dE=-0.599E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426223743344E+03 -0.17426E-03 -0.26397E-01 1568 0.128E+00 0.158E-01
DAV: 2 -0.426224540605E+03 -0.79726E-03 -0.91010E-03 1808 0.206E-01 0.663E-02
DAV: 3 -0.426224501538E+03 0.39067E-04 -0.21234E-04 1936 0.404E-02 0.424E-02
DAV: 4 -0.426224488342E+03 0.13196E-04 -0.14549E-04 1832 0.385E-02 0.161E-02
DAV: 5 -0.426224491376E+03 -0.30341E-05 -0.55219E-05 1584 0.190E-02
129 F= -.42622449E+03 E0= -.42623854E+03 d E =-.616068E-02
curvature: -1.20 expect dE=-0.166E-01 dE for cont linesearch -0.468E-04
trial: gam= 0.70398 g(F)= 0.139E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.465E+00)
search vector abs. value= 0.471E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426227146461E+03 -0.26581E-02 -0.93941E-01 1568 0.240E+00 0.280E-01
DAV: 2 -0.426230010529E+03 -0.28641E-02 -0.31584E-02 1784 0.381E-01 0.124E-01
DAV: 3 -0.426229877077E+03 0.13345E-03 -0.58204E-04 1952 0.662E-02 0.794E-02
DAV: 4 -0.426229855525E+03 0.21551E-04 -0.59253E-04 1864 0.714E-02 0.289E-02
DAV: 5 -0.426229864209E+03 -0.86834E-05 -0.17552E-04 1760 0.331E-02 0.242E-02
DAV: 6 -0.426229864206E+03 0.25357E-08 -0.79206E-05 1736 0.236E-02
130 F= -.42622986E+03 E0= -.42624391E+03 d E =-.537283E-02
trial-energy change: -0.005373 1 .order -0.005319 -0.006950 -0.003689
step: 0.9057(harm= 0.9903) dis= 0.01016 next Energy= -426.231661 (dE=-0.717E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426229551990E+03 0.31222E-03 -0.84835E-01 1576 0.228E+00 0.267E-01
DAV: 2 -0.426232138889E+03 -0.25869E-02 -0.28440E-02 1784 0.361E-01 0.116E-01
DAV: 3 -0.426232014938E+03 0.12395E-03 -0.50790E-04 1944 0.622E-02 0.743E-02
DAV: 4 -0.426231993116E+03 0.21823E-04 -0.48744E-04 1872 0.652E-02 0.259E-02
DAV: 5 -0.426232002018E+03 -0.89020E-05 -0.15575E-04 1736 0.311E-02 0.219E-02
DAV: 6 -0.426232002686E+03 -0.66831E-06 -0.58347E-05 1688 0.198E-02
131 F= -.42623200E+03 E0= -.42624605E+03 d E =-.751131E-02
curvature: -1.52 expect dE=-0.177E-01 dE for cont linesearch -0.650E-04
trial: gam= 0.88205 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.142E-02 (trialstep = 0.513E+00)
search vector abs. value= 0.508E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426233816497E+03 -0.18145E-02 -0.10471E+00 1568 0.247E+00 0.274E-01
DAV: 2 -0.426236872407E+03 -0.30559E-02 -0.33805E-02 1760 0.383E-01 0.137E-01
DAV: 3 -0.426236724394E+03 0.14801E-03 -0.77171E-04 1912 0.750E-02 0.868E-02
DAV: 4 -0.426236715324E+03 0.90701E-05 -0.52526E-04 1848 0.607E-02 0.342E-02
DAV: 5 -0.426236726315E+03 -0.10991E-04 -0.13063E-04 1808 0.307E-02 0.202E-02
DAV: 6 -0.426236733278E+03 -0.69629E-05 -0.65639E-05 1736 0.204E-02
132 F= -.42623673E+03 E0= -.42625082E+03 d E =-.473059E-02
trial-energy change: -0.004731 1 .order -0.004651 -0.006606 -0.002696
step: 0.8094(harm= 0.8664) dis= 0.01391 next Energy= -426.237528 (dE=-0.553E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426236734114E+03 -0.77982E-05 -0.35083E-01 1568 0.143E+00 0.162E-01
DAV: 2 -0.426237763541E+03 -0.10294E-02 -0.11356E-02 1752 0.222E-01 0.787E-02
DAV: 3 -0.426237715918E+03 0.47623E-04 -0.25002E-04 1928 0.430E-02 0.493E-02
DAV: 4 -0.426237716273E+03 -0.35503E-06 -0.17333E-04 1824 0.343E-02 0.193E-02
DAV: 5 -0.426237721223E+03 -0.49497E-05 -0.41256E-05 1472 0.178E-02
133 F= -.42623772E+03 E0= -.42625182E+03 d E =-.571854E-02
curvature: -1.66 expect dE=-0.215E-01 dE for cont linesearch -0.388E-04
trial: gam= 1.15274 g(F)= 0.129E-01 g(S)= 0.000E+00 ort = 0.109E-02 (trialstep = 0.351E+00)
search vector abs. value= 0.829E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426239073232E+03 -0.13570E-02 -0.80872E-01 1576 0.219E+00 0.253E-01
DAV: 2 -0.426241519624E+03 -0.24464E-02 -0.26980E-02 1776 0.348E-01 0.116E-01
DAV: 3 -0.426241416177E+03 0.10345E-03 -0.47359E-04 1936 0.588E-02 0.748E-02
DAV: 4 -0.426241406770E+03 0.94067E-05 -0.45702E-04 1872 0.608E-02 0.254E-02
DAV: 5 -0.426241416731E+03 -0.99614E-05 -0.13659E-04 1728 0.287E-02 0.211E-02
DAV: 6 -0.426241418897E+03 -0.21652E-05 -0.52759E-05 1688 0.185E-02
134 F= -.42624142E+03 E0= -.42625552E+03 d E =-.369767E-02
trial-energy change: -0.003698 1 .order -0.003659 -0.004960 -0.002358
step: 0.6683(harm= 0.6683) dis= 0.01401 next Energy= -426.242448 (dE=-0.473E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426240585200E+03 0.83153E-03 -0.66557E-01 1576 0.199E+00 0.231E-01
DAV: 2 -0.426242611010E+03 -0.20258E-02 -0.22333E-02 1784 0.317E-01 0.104E-01
DAV: 3 -0.426242528885E+03 0.82125E-04 -0.38799E-04 1936 0.529E-02 0.673E-02