Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 416 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
WARNING: LUSE_VDW=.TRUE. may result in suboptimal
performance with CUDA VASP.
WARNING: LUSE_VDW=.TRUE. may result in suboptimal
performance with CUDA VASP.
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have switched on vdW-DFT. |
| This routine was written and supplied by Jiri Klimes. We recommend |
| that you carefully read and cite the following publications: |
| J. Klimes, D.R. Bowler, A. Michelides |
| J. Phys.: Cond Matt. 22 022201 (2010) |
| J. Klimes, D.R. Bowler, A. Michelides |
| Phys. Rev. B. 83, 195131 (2011) |
| and references therein. |
| |
-----------------------------------------------------------------------------
WARNING: LUSE_VDW=.TRUE. may result in suboptimal
performance with CUDA VASP.
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 108 x 108 x 108...
creating 32 CUFFT plans with grid size 108 x 108 x 108...
creating 32 CUFFT plans with grid size 108 x 108 x 108...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 180.7163477
DAV: 1 0.735847285938E+04 0.73585E+04 -0.54533E+05 1728 0.110E+03
DAV: 2 -0.156221224595E+04 -0.89207E+04 -0.85381E+04 2232 0.287E+02
DAV: 3 -0.243083085046E+04 -0.86862E+03 -0.85527E+03 2043 0.925E+01
DAV: 4 -0.245758102524E+04 -0.26750E+02 -0.26577E+02 2160 0.169E+01
DAV: 5 -0.245844937379E+04 -0.86835E+00 -0.86667E+00 2259 0.291E+00 0.858E+01
Total vdW correction in eV: 194.2897419
DAV: 6 -0.229316448737E+04 0.16528E+03 -0.34274E+02 2043 0.220E+01 0.507E+01
Total vdW correction in eV: 201.9324825
DAV: 7 -0.227048418816E+04 0.22680E+02 -0.13852E+02 2304 0.183E+01 0.354E+01
Total vdW correction in eV: 208.1117170
DAV: 8 -0.225660927056E+04 0.13875E+02 -0.71949E+01 2241 0.123E+01 0.204E+01
Total vdW correction in eV: 211.0429710
DAV: 9 -0.225355916243E+04 0.30501E+01 -0.31148E+01 2475 0.835E+00 0.145E+01
Total vdW correction in eV: 211.9669193
DAV: 10 -0.225153398811E+04 0.20252E+01 -0.13028E+01 2187 0.500E+00 0.809E+00
Total vdW correction in eV: 212.5093705
DAV: 11 -0.225175046179E+04 -0.21647E+00 -0.82400E+00 2070 0.333E+00 0.869E+00
Total vdW correction in eV: 212.8244677
DAV: 12 -0.225117111867E+04 0.57934E+00 -0.23258E+00 2286 0.220E+00 0.746E+00
Total vdW correction in eV: 213.0180957
DAV: 13 -0.225105823918E+04 0.11288E+00 -0.57247E+00 2511 0.171E+00 0.579E+00
Total vdW correction in eV: 213.1760658
DAV: 14 -0.225082595957E+04 0.23228E+00 -0.91773E-01 1953 0.108E+00 0.200E+00
Total vdW correction in eV: 213.2861750
DAV: 15 -0.225078353205E+04 0.42428E-01 -0.33510E-01 1962 0.679E-01 0.122E+00
Total vdW correction in eV: 213.3604479
DAV: 16 -0.225076185180E+04 0.21680E-01 -0.13124E-01 2025 0.388E-01 0.874E-01
Total vdW correction in eV: 213.4408755
DAV: 17 -0.225073709956E+04 0.24752E-01 -0.47418E-02 1863 0.271E-01 0.430E-01
Total vdW correction in eV: 213.5692608
DAV: 18 -0.225070248896E+04 0.34611E-01 -0.25028E-02 1953 0.184E-01 0.317E-01
Total vdW correction in eV: 213.6713501
DAV: 19 -0.225067596254E+04 0.26526E-01 -0.19746E-02 2025 0.146E-01 0.336E-01
Total vdW correction in eV: 213.7166111
DAV: 20 -0.225066320262E+04 0.12760E-01 -0.12533E-02 1971 0.102E-01 0.197E-01
Total vdW correction in eV: 213.7516460
DAV: 21 -0.225065280539E+04 0.10397E-01 -0.50381E-03 1953 0.794E-02 0.127E-01
Total vdW correction in eV: 213.7816467
DAV: 22 -0.225064393646E+04 0.88689E-02 -0.36731E-03 2016 0.662E-02 0.883E-02
Total vdW correction in eV: 213.8116229
DAV: 23 -0.225063628774E+04 0.76487E-02 -0.38611E-03 1971 0.629E-02 0.434E-02
Total vdW correction in eV: 213.8216972
DAV: 24 -0.225063368957E+04 0.25982E-02 -0.15457E-03 2043 0.386E-02 0.348E-02
Total vdW correction in eV: 213.8242068
DAV: 25 -0.225063278863E+04 0.90094E-03 -0.45274E-04 1980 0.212E-02 0.197E-02
Total vdW correction in eV: 213.8242333
DAV: 26 -0.225063217562E+04 0.61301E-03 -0.38628E-04 1845 0.183E-02 0.134E-02
Total vdW correction in eV: 213.8238167
DAV: 27 -0.225063198680E+04 0.18882E-03 -0.14784E-04 1755 0.110E-02 0.110E-02
Total vdW correction in eV: 213.8234496
DAV: 28 -0.225063193208E+04 0.54712E-04 -0.63972E-05 1548 0.773E-03 0.838E-03
Total vdW correction in eV: 213.8232572
DAV: 29 -0.225063191907E+04 0.13012E-04 -0.15559E-05 1413 0.453E-03 0.575E-03
Total vdW correction in eV: 213.8232234
DAV: 30 -0.225063191181E+04 0.72631E-05 -0.71615E-06 1224 0.339E-03
Total vdW correction in eV: 213.8232111
Total vdW correction in eV: 213.8232566
1 F= -.22506319E+04 E0= -.22505673E+04 d E =-.225063E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.245E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.245E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 215.5336246
DAV: 1 -0.184433796065E+04 0.40629E+03 -0.37195E+04 1755 0.229E+02 0.142E+02
Total vdW correction in eV: 215.0494715
DAV: 2 -0.223247563056E+04 -0.38814E+03 -0.38050E+03 2043 0.684E+01 0.636E+01
Total vdW correction in eV: 216.6039095
DAV: 3 -0.219910465522E+04 0.33371E+02 -0.17915E+02 2088 0.192E+01 0.427E+01
Total vdW correction in eV: 217.5528298
DAV: 4 -0.219411925279E+04 0.49854E+01 -0.98158E+01 1998 0.135E+01 0.262E+01
Total vdW correction in eV: 217.6721535
DAV: 5 -0.219134840637E+04 0.27708E+01 -0.21161E+01 2070 0.559E+00 0.183E+01
Total vdW correction in eV: 217.8623964
DAV: 6 -0.219063569060E+04 0.71272E+00 -0.13286E+01 2133 0.382E+00 0.129E+01
Total vdW correction in eV: 218.0976706
DAV: 7 -0.219076513156E+04 -0.12944E+00 -0.19293E+01 2187 0.333E+00 0.993E+00
Total vdW correction in eV: 218.1698006
DAV: 8 -0.219013565004E+04 0.62948E+00 -0.51765E+00 2178 0.199E+00 0.413E+00
Total vdW correction in eV: 218.1934558
DAV: 9 -0.218994852122E+04 0.18713E+00 -0.12351E+00 2151 0.129E+00 0.287E+00
Total vdW correction in eV: 218.2082475
DAV: 10 -0.218989302170E+04 0.55500E-01 -0.93671E-01 2052 0.944E-01 0.184E+00
Total vdW correction in eV: 218.2306432
DAV: 11 -0.218985990111E+04 0.33121E-01 -0.42124E-01 1935 0.703E-01 0.101E+00
Total vdW correction in eV: 218.2255444
DAV: 12 -0.218984970048E+04 0.10201E-01 -0.15198E-01 1944 0.374E-01 0.918E-01
Total vdW correction in eV: 218.2270220
DAV: 13 -0.218983624331E+04 0.13457E-01 -0.10281E-01 1899 0.246E-01 0.574E-01
Total vdW correction in eV: 218.2305826
DAV: 14 -0.218982554252E+04 0.10701E-01 -0.39595E-02 1953 0.205E-01 0.280E-01
Total vdW correction in eV: 218.2382069
DAV: 15 -0.218981907304E+04 0.64695E-02 -0.12774E-02 1971 0.122E-01 0.136E-01
Total vdW correction in eV: 218.2509320
DAV: 16 -0.218981237795E+04 0.66951E-02 -0.38610E-03 1926 0.835E-02 0.120E-01
Total vdW correction in eV: 218.2633518
DAV: 17 -0.218980846815E+04 0.39098E-02 -0.23625E-03 2043 0.623E-02 0.864E-02
Total vdW correction in eV: 218.2718886
DAV: 18 -0.218980566513E+04 0.28030E-02 -0.19824E-03 1962 0.527E-02 0.909E-02
Total vdW correction in eV: 218.2774450
DAV: 19 -0.218980441038E+04 0.12547E-02 -0.80277E-04 1998 0.351E-02 0.257E-02
Total vdW correction in eV: 218.2825045
DAV: 20 -0.218980364656E+04 0.76382E-03 -0.42378E-04 1881 0.247E-02 0.149E-02
Total vdW correction in eV: 218.2859363
DAV: 21 -0.218980342094E+04 0.22562E-03 -0.19698E-04 1962 0.162E-02 0.900E-03
Total vdW correction in eV: 218.2876931
DAV: 22 -0.218980338839E+04 0.32548E-04 -0.34306E-05 1566 0.697E-03 0.545E-03
Total vdW correction in eV: 218.2886794
DAV: 23 -0.218980338250E+04 0.58983E-05 -0.11186E-05 1359 0.447E-03
Total vdW correction in eV: 218.2895921
Total vdW correction in eV: 218.2891058
2 F= -.21898034E+04 E0= -.21897817E+04 d E =0.608285E+02
trial-energy change: 60.828529 1 .order 240.359113 -244.530570 725.248797
step: 0.2522(harm= 0.2522) dis= 0.16162 next Energy= -2281.461192 (dE=-0.308E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 216.8257457
DAV: 1 -0.216086256589E+04 0.28941E+02 -0.22941E+04 1728 0.182E+02 0.832E+01
Total vdW correction in eV: 214.1517318
DAV: 2 -0.234336452827E+04 -0.18250E+03 -0.21713E+03 2250 0.504E+01 0.536E+01
Total vdW correction in eV: 214.8325940
DAV: 3 -0.230678488186E+04 0.36580E+02 -0.18013E+02 2421 0.191E+01 0.344E+01
Total vdW correction in eV: 214.8903624
DAV: 4 -0.230630357654E+04 0.48131E+00 -0.69953E+01 2043 0.105E+01 0.256E+01
Total vdW correction in eV: 214.8446883
DAV: 5 -0.230413462036E+04 0.21690E+01 -0.12530E+01 2223 0.566E+00 0.191E+01
Total vdW correction in eV: 214.8029792
DAV: 6 -0.230307055869E+04 0.10641E+01 -0.39888E+00 2277 0.388E+00 0.137E+01
Total vdW correction in eV: 214.8266348
DAV: 7 -0.230377434098E+04 -0.70378E+00 -0.14480E+01 2160 0.391E+00 0.134E+01
Total vdW correction in eV: 214.9129120
DAV: 8 -0.230212091877E+04 0.16534E+01 -0.39095E+00 2097 0.268E+00 0.439E+00
Total vdW correction in eV: 214.9039961
DAV: 9 -0.230232452404E+04 -0.20361E+00 -0.44312E+00 2016 0.172E+00 0.726E+00
Total vdW correction in eV: 214.9141574
DAV: 10 -0.230208184467E+04 0.24268E+00 -0.17087E+00 2007 0.101E+00 0.259E+00
Total vdW correction in eV: 214.8967938
DAV: 11 -0.230209685980E+04 -0.15015E-01 -0.23262E-01 1872 0.542E-01 0.119E+00
Total vdW correction in eV: 214.8923679
DAV: 12 -0.230209795979E+04 -0.11000E-02 -0.13889E-01 1980 0.373E-01 0.117E+00
Total vdW correction in eV: 214.8826193
DAV: 13 -0.230209271177E+04 0.52480E-02 -0.67618E-02 1872 0.279E-01 0.633E-01
Total vdW correction in eV: 214.8753346
DAV: 14 -0.230209382549E+04 -0.11137E-02 -0.45183E-02 1971 0.206E-01 0.418E-01
Total vdW correction in eV: 214.8699654
DAV: 15 -0.230209366752E+04 0.15796E-03 -0.17133E-02 1989 0.121E-01 0.139E-01
Total vdW correction in eV: 214.8643305
DAV: 16 -0.230209511107E+04 -0.14436E-02 -0.30566E-03 1863 0.663E-02 0.825E-02
Total vdW correction in eV: 214.8592763
DAV: 17 -0.230209638773E+04 -0.12767E-02 -0.13527E-03 1980 0.416E-02 0.527E-02
Total vdW correction in eV: 214.8536359
DAV: 18 -0.230209781672E+04 -0.14290E-02 -0.11916E-03 1917 0.361E-02 0.358E-02
Total vdW correction in eV: 214.8484045
DAV: 19 -0.230209903157E+04 -0.12149E-02 -0.88263E-04 2007 0.289E-02 0.384E-02
Total vdW correction in eV: 214.8439494
DAV: 20 -0.230210031370E+04 -0.12821E-02 -0.80360E-04 1890 0.251E-02 0.314E-02
Total vdW correction in eV: 214.8392803
DAV: 21 -0.230210164725E+04 -0.13336E-02 -0.91553E-04 1917 0.253E-02 0.213E-02
Total vdW correction in eV: 214.8347312
DAV: 22 -0.230210263000E+04 -0.98275E-03 -0.81172E-04 1836 0.212E-02 0.877E-03
Total vdW correction in eV: 214.8320569
DAV: 23 -0.230210294730E+04 -0.31730E-03 -0.22369E-04 1845 0.122E-02 0.139E-02
Total vdW correction in eV: 214.8305329
DAV: 24 -0.230210305983E+04 -0.11253E-03 -0.62177E-05 1629 0.757E-03 0.356E-03
Total vdW correction in eV: 214.8296313
DAV: 25 -0.230210310543E+04 -0.45598E-04 -0.34283E-05 1647 0.533E-03 0.216E-03
Total vdW correction in eV: 214.8290534
DAV: 26 -0.230210313290E+04 -0.27472E-04 -0.16928E-05 1530 0.344E-03 0.218E-03
Total vdW correction in eV: 214.8286616
DAV: 27 -0.230210314679E+04 -0.13892E-04 -0.88009E-06 1440 0.249E-03 0.120E-03
Total vdW correction in eV: 214.8284596
DAV: 28 -0.230210315175E+04 -0.49574E-05 -0.27657E-06 1359 0.151E-03
Total vdW correction in eV: 214.8281789
Total vdW correction in eV: 214.8283106
3 F= -.23021032E+04 E0= -.23020447E+04 d E =-.514712E+02
curvature: -0.13 expect dE=-0.162E+02 dE for cont linesearch -0.128E+02
ZBRENT: interpolating
opt : 0.3855 next Energy= -2312.598168 (dE=-0.620E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 215.0736598
DAV: 1 -0.231699716153E+04 -0.14894E+02 -0.82056E+02 1746 0.349E+01 0.798E+00
Total vdW correction in eV: 215.3083905
DAV: 2 -0.231990344174E+04 -0.29063E+01 -0.29666E+01 2052 0.630E+00 0.122E+01
Total vdW correction in eV: 215.3470231
DAV: 3 -0.231930977752E+04 0.59366E+00 -0.87094E+00 2286 0.256E+00 0.503E+00
Total vdW correction in eV: 215.3563851
DAV: 4 -0.231909381450E+04 0.21596E+00 -0.72089E-01 2079 0.128E+00 0.362E+00
Total vdW correction in eV: 215.3840328
DAV: 5 -0.231905461048E+04 0.39204E-01 -0.84932E-01 2025 0.113E+00 0.304E+00
Total vdW correction in eV: 215.3960934
DAV: 6 -0.231894249458E+04 0.11212E+00 -0.33860E-01 2196 0.107E+00 0.136E+00
Total vdW correction in eV: 215.3895739
DAV: 7 -0.231893699064E+04 0.55039E-02 -0.23033E-01 1845 0.548E-01 0.105E+00
Total vdW correction in eV: 215.3875700
DAV: 8 -0.231893242599E+04 0.45647E-02 -0.85030E-02 1980 0.296E-01 0.727E-01
Total vdW correction in eV: 215.3879908
DAV: 9 -0.231893018633E+04 0.22397E-02 -0.73512E-02 1935 0.228E-01 0.533E-01
Total vdW correction in eV: 215.3880030
DAV: 10 -0.231892676026E+04 0.34261E-02 -0.19878E-02 1800 0.164E-01 0.387E-01
Total vdW correction in eV: 215.3894958
DAV: 11 -0.231892525492E+04 0.15053E-02 -0.71218E-03 1836 0.102E-01 0.174E-01
Total vdW correction in eV: 215.3897941
DAV: 12 -0.231892496328E+04 0.29164E-03 -0.23482E-03 1836 0.623E-02 0.102E-01
Total vdW correction in eV: 215.3909437
DAV: 13 -0.231892467415E+04 0.28913E-03 -0.72401E-04 1845 0.341E-02 0.613E-02
Total vdW correction in eV: 215.3931788
DAV: 14 -0.231892441124E+04 0.26291E-03 -0.44300E-04 1800 0.254E-02 0.388E-02
Total vdW correction in eV: 215.3952518
DAV: 15 -0.231892423548E+04 0.17576E-03 -0.19453E-04 1980 0.151E-02 0.271E-02
Total vdW correction in eV: 215.3963103
DAV: 16 -0.231892416271E+04 0.72770E-04 -0.71603E-05 1476 0.114E-02 0.106E-02
Total vdW correction in eV: 215.3975386
DAV: 17 -0.231892409829E+04 0.64420E-04 -0.29142E-05 1485 0.688E-03 0.863E-03
Total vdW correction in eV: 215.3988957
DAV: 18 -0.231892406284E+04 0.35448E-04 -0.20451E-05 1323 0.553E-03 0.527E-03
Total vdW correction in eV: 215.3998167
DAV: 19 -0.231892404774E+04 0.15097E-04 -0.90475E-06 1305 0.410E-03 0.456E-03
Total vdW correction in eV: 215.4003984
DAV: 20 -0.231892404395E+04 0.37935E-05 -0.39197E-06 1206 0.224E-03
Total vdW correction in eV: 215.4015313
Total vdW correction in eV: 215.4008105
4 F= -.23189240E+04 E0= -.23188867E+04 d E =-.682921E+02
curvature: -0.10 expect dE=-0.101E+02 dE for cont linesearch -0.358E+01
ZBRENT: interpolating
opt : 0.5515 next Energy= -2327.410762 (dE=-0.768E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 215.7148797
DAV: 1 -0.232222328693E+04 -0.32992E+01 -0.12930E+03 1728 0.439E+01 0.983E+00
Total vdW correction in eV: 215.9925979
DAV: 2 -0.232604576745E+04 -0.38225E+01 -0.46574E+01 2052 0.745E+00 0.689E+00
Total vdW correction in eV: 216.0623365
DAV: 3 -0.232575038116E+04 0.29539E+00 -0.41481E+00 2079 0.264E+00 0.481E+00
Total vdW correction in eV: 216.1098244
DAV: 4 -0.232549802327E+04 0.25236E+00 -0.24161E+00 1971 0.169E+00 0.340E+00
Total vdW correction in eV: 216.1157206
DAV: 5 -0.232546894301E+04 0.29080E-01 -0.20999E+00 2061 0.134E+00 0.253E+00
Total vdW correction in eV: 216.1224413
DAV: 6 -0.232549252349E+04 -0.23580E-01 -0.15470E+00 1935 0.909E-01 0.199E+00
Total vdW correction in eV: 216.1287268
DAV: 7 -0.232540694757E+04 0.85576E-01 -0.20773E-01 1962 0.532E-01 0.905E-01
Total vdW correction in eV: 216.1269719
DAV: 8 -0.232539987705E+04 0.70705E-02 -0.75883E-02 2025 0.378E-01 0.823E-01
Total vdW correction in eV: 216.1258144
DAV: 9 -0.232539532114E+04 0.45559E-02 -0.55265E-02 1863 0.276E-01 0.569E-01
Total vdW correction in eV: 216.1244728
DAV: 10 -0.232539157562E+04 0.37455E-02 -0.19263E-02 1908 0.149E-01 0.265E-01
Total vdW correction in eV: 216.1238065
DAV: 11 -0.232539018691E+04 0.13887E-02 -0.64643E-03 1800 0.929E-02 0.141E-01
Total vdW correction in eV: 216.1257947
DAV: 12 -0.232538930653E+04 0.88038E-03 -0.29119E-03 1962 0.649E-02 0.139E-01
Total vdW correction in eV: 216.1285629
DAV: 13 -0.232538877513E+04 0.53140E-03 -0.15274E-03 1953 0.427E-02 0.794E-02
Total vdW correction in eV: 216.1301102
DAV: 14 -0.232538846149E+04 0.31364E-03 -0.55661E-04 1908 0.252E-02 0.249E-02
Total vdW correction in eV: 216.1322032
DAV: 15 -0.232538825633E+04 0.20515E-03 -0.12917E-04 1863 0.137E-02 0.158E-02
Total vdW correction in eV: 216.1343106
DAV: 16 -0.232538811730E+04 0.13903E-03 -0.53829E-05 1683 0.878E-03 0.986E-03
Total vdW correction in eV: 216.1363359
DAV: 17 -0.232538803765E+04 0.79652E-04 -0.38006E-05 1494 0.733E-03 0.819E-03
Total vdW correction in eV: 216.1375772
DAV: 18 -0.232538801051E+04 0.27141E-04 -0.16206E-05 1422 0.500E-03 0.349E-03
Total vdW correction in eV: 216.1383296
DAV: 19 -0.232538800184E+04 0.86718E-05 -0.67602E-06 1179 0.327E-03
Total vdW correction in eV: 216.1400694
Total vdW correction in eV: 216.1389870
5 F= -.23253880E+04 E0= -.23253679E+04 d E =-.747561E+02
curvature: -0.25 expect dE=-0.421E+02 dE for cont linesearch -0.448E+00
trial: gam= 0.78739 g(F)= 0.171E+03 g(S)= 0.000E+00 ort =-0.211E+02 (trialstep = 0.768E+00)
search vector abs. value= 0.290E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 217.4044335
DAV: 1 -0.215435529809E+04 0.17103E+03 -0.22610E+04 1764 0.179E+02 0.886E+01
Total vdW correction in eV: 216.8949057
DAV: 2 -0.233009938143E+04 -0.17574E+03 -0.17441E+03 2052 0.462E+01 0.449E+01
Total vdW correction in eV: 217.7877077
DAV: 3 -0.231160159303E+04 0.18498E+02 -0.95101E+01 2052 0.135E+01 0.316E+01
Total vdW correction in eV: 218.1912574
DAV: 4 -0.230968925789E+04 0.19123E+01 -0.54380E+01 2061 0.874E+00 0.214E+01
Total vdW correction in eV: 218.3802054
DAV: 5 -0.230786725323E+04 0.18220E+01 -0.13783E+01 2025 0.436E+00 0.149E+01
Total vdW correction in eV: 218.4921917
DAV: 6 -0.230768863754E+04 0.17862E+00 -0.10980E+01 2079 0.325E+00 0.115E+01
Total vdW correction in eV: 218.6572622
DAV: 7 -0.230716798911E+04 0.52065E+00 -0.29649E+00 2016 0.256E+00 0.579E+00
Total vdW correction in eV: 218.7010732
DAV: 8 -0.230702243123E+04 0.14556E+00 -0.15708E+00 2025 0.142E+00 0.350E+00
Total vdW correction in eV: 218.7411967
DAV: 9 -0.230694325180E+04 0.79179E-01 -0.85211E-01 1980 0.110E+00 0.196E+00
Total vdW correction in eV: 218.7247680
DAV: 10 -0.230691373185E+04 0.29520E-01 -0.25467E-01 1971 0.561E-01 0.943E-01
Total vdW correction in eV: 218.7096880
DAV: 11 -0.230691099331E+04 0.27385E-02 -0.69898E-02 1917 0.337E-01 0.707E-01
Total vdW correction in eV: 218.7005022
DAV: 12 -0.230690432637E+04 0.66669E-02 -0.45192E-02 1926 0.228E-01 0.423E-01
Total vdW correction in eV: 218.6922194
DAV: 13 -0.230690177916E+04 0.25472E-02 -0.11100E-02 2007 0.136E-01 0.190E-01
Total vdW correction in eV: 218.6948989
DAV: 14 -0.230690095532E+04 0.82384E-03 -0.33616E-03 2088 0.794E-02 0.143E-01
Total vdW correction in eV: 218.6948422
DAV: 15 -0.230690034099E+04 0.61433E-03 -0.13671E-03 1854 0.517E-02 0.745E-02
Total vdW correction in eV: 218.6958094
DAV: 16 -0.230690006286E+04 0.27814E-03 -0.62325E-04 1935 0.330E-02 0.678E-02
Total vdW correction in eV: 218.6953925
DAV: 17 -0.230689995313E+04 0.10973E-03 -0.37042E-04 1926 0.235E-02 0.309E-02
Total vdW correction in eV: 218.6953282
DAV: 18 -0.230689998011E+04 -0.26976E-04 -0.15786E-04 1998 0.156E-02 0.252E-02
Total vdW correction in eV: 218.6954996
DAV: 19 -0.230690006237E+04 -0.82269E-04 -0.14683E-04 1728 0.117E-02 0.138E-02
Total vdW correction in eV: 218.6955668
DAV: 20 -0.230690017868E+04 -0.11631E-03 -0.13964E-04 1782 0.110E-02 0.126E-02
Total vdW correction in eV: 218.6955151
DAV: 21 -0.230690023586E+04 -0.57183E-04 -0.45711E-05 1692 0.604E-03 0.570E-03
Total vdW correction in eV: 218.6954770
DAV: 22 -0.230690027247E+04 -0.36611E-04 -0.19861E-05 1575 0.430E-03 0.290E-03
Total vdW correction in eV: 218.6952770
DAV: 23 -0.230690029963E+04 -0.27153E-04 -0.19219E-05 1593 0.412E-03 0.178E-03
Total vdW correction in eV: 218.6950624
DAV: 24 -0.230690030770E+04 -0.80683E-05 -0.61916E-06 1341 0.281E-03
Total vdW correction in eV: 218.6947221
Total vdW correction in eV: 218.6949388
6 F= -.23069003E+04 E0= -.23068594E+04 d E =0.184877E+02
trial-energy change: 18.487694 1 .order 22.034369 -118.913808 162.982546
step: 0.3383(harm= 0.3240) dis= 0.23320 next Energy= -2351.878206 (dE=-0.265E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 217.8493789
DAV: 1 -0.231616010800E+04 -0.92598E+01 -0.79064E+03 1728 0.106E+02 0.380E+01
Total vdW correction in eV: 216.9777867
DAV: 2 -0.235538617199E+04 -0.39226E+02 -0.48244E+02 2034 0.221E+01 0.214E+01
Total vdW correction in eV: 217.2279175
DAV: 3 -0.235194650270E+04 0.34397E+01 -0.25489E+01 2106 0.648E+00 0.153E+01
Total vdW correction in eV: 217.2518814
DAV: 4 -0.235167194250E+04 0.27456E+00 -0.78939E+00 2124 0.431E+00 0.123E+01
Total vdW correction in eV: 217.2643145
DAV: 5 -0.235082318646E+04 0.84876E+00 -0.50739E+00 2016 0.270E+00 0.698E+00
Total vdW correction in eV: 217.2765846
DAV: 6 -0.235069129157E+04 0.13189E+00 -0.34121E+00 2070 0.192E+00 0.453E+00
Total vdW correction in eV: 217.2812958
DAV: 7 -0.235064087663E+04 0.50415E-01 -0.11991E+00 1908 0.140E+00 0.242E+00
Total vdW correction in eV: 217.2791617
DAV: 8 -0.235061081545E+04 0.30061E-01 -0.84607E-01 1953 0.937E-01 0.151E+00
Total vdW correction in eV: 217.2873440
DAV: 9 -0.235059737366E+04 0.13442E-01 -0.19787E-01 1926 0.508E-01 0.968E-01
Total vdW correction in eV: 217.2890719
DAV: 10 -0.235059090204E+04 0.64716E-02 -0.13167E-01 2007 0.292E-01 0.513E-01
Total vdW correction in eV: 217.2878941
DAV: 11 -0.235058768946E+04 0.32126E-02 -0.23863E-02 1863 0.183E-01 0.270E-01
Total vdW correction in eV: 217.2862799
DAV: 12 -0.235058779827E+04 -0.10882E-03 -0.14088E-02 1899 0.107E-01 0.210E-01
Total vdW correction in eV: 217.2856743
DAV: 13 -0.235058725060E+04 0.54767E-03 -0.51578E-03 1980 0.685E-02 0.697E-02
Total vdW correction in eV: 217.2846680
DAV: 14 -0.235058729339E+04 -0.42793E-04 -0.74205E-04 1908 0.320E-02 0.397E-02
Total vdW correction in eV: 217.2837239
DAV: 15 -0.235058741136E+04 -0.11797E-03 -0.30430E-04 1962 0.186E-02 0.237E-02
Total vdW correction in eV: 217.2827548
DAV: 16 -0.235058748374E+04 -0.72373E-04 -0.15925E-04 1836 0.128E-02 0.133E-02
Total vdW correction in eV: 217.2821122
DAV: 17 -0.235058752317E+04 -0.39434E-04 -0.83070E-05 1674 0.927E-03 0.684E-03
Total vdW correction in eV: 217.2816256
DAV: 18 -0.235058754600E+04 -0.22831E-04 -0.45162E-05 1647 0.697E-03 0.452E-03
Total vdW correction in eV: 217.2812206
DAV: 19 -0.235058755689E+04 -0.10890E-04 -0.29843E-05 1611 0.566E-03 0.401E-03
Total vdW correction in eV: 217.2810097
DAV: 20 -0.235058756335E+04 -0.64611E-05 -0.13242E-05 1422 0.352E-03
Total vdW correction in eV: 217.2805431
Total vdW correction in eV: 217.2808501
7 F= -.23505876E+04 E0= -.23505536E+04 d E =-.251996E+02
curvature: -0.30 expect dE=-0.475E+02 dE for cont linesearch -0.103E-02
trial: gam= 0.66173 g(F)= 0.157E+03 g(S)= 0.000E+00 ort =-0.993E+00 (trialstep = 0.682E+00)
search vector abs. value= 0.282E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 218.8619088
DAV: 1 -0.222890251174E+04 0.12169E+03 -0.16341E+04 1764 0.151E+02 0.730E+01
Total vdW correction in eV: 218.1349578
DAV: 2 -0.233385277446E+04 -0.10495E+03 -0.11576E+03 2097 0.364E+01 0.377E+01
Total vdW correction in eV: 218.6011515
DAV: 3 -0.232242467697E+04 0.11428E+02 -0.62686E+01 2448 0.107E+01 0.256E+01
Total vdW correction in eV: 218.7478168
DAV: 4 -0.232218157868E+04 0.24310E+00 -0.17997E+01 2178 0.504E+00 0.212E+01
Total vdW correction in eV: 218.9770986
DAV: 5 -0.232084917719E+04 0.13324E+01 -0.12224E+01 2250 0.456E+00 0.144E+01
Total vdW correction in eV: 219.0326454
DAV: 6 -0.231952692100E+04 0.13223E+01 -0.57300E+00 2079 0.280E+00 0.715E+00
Total vdW correction in eV: 219.0892752
DAV: 7 -0.231937537720E+04 0.15154E+00 -0.42798E+00 2214 0.210E+00 0.586E+00
Total vdW correction in eV: 219.0632594
DAV: 8 -0.231928308849E+04 0.92289E-01 -0.15997E+00 2079 0.121E+00 0.342E+00
Total vdW correction in eV: 219.0385555
DAV: 9 -0.231921907114E+04 0.64017E-01 -0.11161E+00 2106 0.857E-01 0.259E+00
Total vdW correction in eV: 219.0127921
DAV: 10 -0.231917996917E+04 0.39102E-01 -0.51472E-01 1881 0.512E-01 0.123E+00
Total vdW correction in eV: 218.9849209
DAV: 11 -0.231917192422E+04 0.80450E-02 -0.63329E-02 2052 0.314E-01 0.742E-01
Total vdW correction in eV: 218.9568907
DAV: 12 -0.231917181496E+04 0.10926E-03 -0.23365E-02 1962 0.252E-01 0.539E-01
Total vdW correction in eV: 218.9448489
DAV: 13 -0.231917020722E+04 0.16077E-02 -0.12435E-02 2079 0.150E-01 0.202E-01
Total vdW correction in eV: 218.9383131
DAV: 14 -0.231917108844E+04 -0.88123E-03 -0.40003E-03 1872 0.779E-02 0.995E-02
Total vdW correction in eV: 218.9333749
DAV: 15 -0.231917129109E+04 -0.20265E-03 -0.15294E-03 1971 0.479E-02 0.656E-02
Total vdW correction in eV: 218.9284900
DAV: 16 -0.231917149313E+04 -0.20203E-03 -0.93348E-04 1899 0.347E-02 0.533E-02
Total vdW correction in eV: 218.9253668
DAV: 17 -0.231917177449E+04 -0.28136E-03 -0.54708E-04 1971 0.250E-02 0.306E-02
Total vdW correction in eV: 218.9228384
DAV: 18 -0.231917208419E+04 -0.30970E-03 -0.41544E-04 1872 0.189E-02 0.184E-02
Total vdW correction in eV: 218.9210411
DAV: 19 -0.231917234256E+04 -0.25837E-03 -0.24610E-04 1782 0.139E-02 0.114E-02
Total vdW correction in eV: 218.9193030
DAV: 20 -0.231917249814E+04 -0.15559E-03 -0.15690E-04 1674 0.113E-02 0.817E-03
Total vdW correction in eV: 218.9180496
DAV: 21 -0.231917256362E+04 -0.65475E-04 -0.64589E-05 1647 0.769E-03 0.481E-03
Total vdW correction in eV: 218.9172240
DAV: 22 -0.231917258908E+04 -0.25462E-04 -0.27622E-05 1449 0.557E-03 0.332E-03
Total vdW correction in eV: 218.9166493
DAV: 23 -0.231917259499E+04 -0.59123E-05 -0.11210E-05 1422 0.381E-03
Total vdW correction in eV: 218.9158031
Total vdW correction in eV: 218.9162605
8 F= -.23191726E+04 E0= -.23191545E+04 d E =0.314150E+02
trial-energy change: 31.414968 1 .order 18.719634 -106.421115 143.860383
step: 0.2425(harm= 0.2901) dis= 0.14195 next Energy= -2368.932389 (dE=-0.183E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 217.8775176
DAV: 1 -0.233741041353E+04 -0.18238E+02 -0.71517E+03 1746 0.101E+02 0.418E+01
Total vdW correction in eV: 217.3545611
DAV: 2 -0.237107901105E+04 -0.33669E+02 -0.40547E+02 2034 0.206E+01 0.219E+01
Total vdW correction in eV: 217.5583446
DAV: 3 -0.236835697880E+04 0.27220E+01 -0.22616E+01 2061 0.618E+00 0.160E+01
Total vdW correction in eV: 217.5981694
DAV: 4 -0.236805341115E+04 0.30357E+00 -0.32145E+00 2106 0.368E+00 0.132E+01
Total vdW correction in eV: 217.6371991
DAV: 5 -0.236719544527E+04 0.85797E+00 -0.63965E+00 2016 0.292E+00 0.778E+00
Total vdW correction in eV: 217.6571175
DAV: 6 -0.236702325417E+04 0.17219E+00 -0.44790E+00 2043 0.189E+00 0.523E+00
Total vdW correction in eV: 217.7140696
DAV: 7 -0.236695257576E+04 0.70678E-01 -0.76641E-01 1854 0.117E+00 0.217E+00
Total vdW correction in eV: 217.7138963
DAV: 8 -0.236692255971E+04 0.30016E-01 -0.48479E-01 2070 0.790E-01 0.137E+00
Total vdW correction in eV: 217.7279453
DAV: 9 -0.236691286001E+04 0.96997E-02 -0.20460E-01 1827 0.452E-01 0.842E-01
Total vdW correction in eV: 217.7323166
DAV: 10 -0.236690521120E+04 0.76488E-02 -0.35454E-02 1890 0.259E-01 0.488E-01
Total vdW correction in eV: 217.7370156
DAV: 11 -0.236690249198E+04 0.27192E-02 -0.11568E-02 1953 0.165E-01 0.311E-01
Total vdW correction in eV: 217.7402287
DAV: 12 -0.236690086002E+04 0.16320E-02 -0.56156E-03 1854 0.106E-01 0.166E-01
Total vdW correction in eV: 217.7428575
DAV: 13 -0.236690010282E+04 0.75719E-03 -0.21589E-03 1881 0.666E-02 0.824E-02
Total vdW correction in eV: 217.7447483
DAV: 14 -0.236689989275E+04 0.21008E-03 -0.88989E-04 2007 0.378E-02 0.525E-02
Total vdW correction in eV: 217.7462113
DAV: 15 -0.236689979647E+04 0.96270E-04 -0.47971E-04 1827 0.249E-02 0.372E-02
Total vdW correction in eV: 217.7469468
DAV: 16 -0.236689977532E+04 0.21152E-04 -0.21621E-04 1935 0.169E-02 0.212E-02
Total vdW correction in eV: 217.7475667
DAV: 17 -0.236689980623E+04 -0.30907E-04 -0.14157E-04 1638 0.129E-02 0.109E-02
Total vdW correction in eV: 217.7480658
DAV: 18 -0.236689988093E+04 -0.74701E-04 -0.11747E-04 1719 0.107E-02 0.573E-03
Total vdW correction in eV: 217.7481932
DAV: 19 -0.236689994686E+04 -0.65924E-04 -0.55522E-05 1701 0.690E-03 0.354E-03
Total vdW correction in eV: 217.7482072
DAV: 20 -0.236689999212E+04 -0.45264E-04 -0.29534E-05 1602 0.461E-03 0.264E-03
Total vdW correction in eV: 217.7481605
DAV: 21 -0.236690001476E+04 -0.22645E-04 -0.11523E-05 1503 0.288E-03 0.165E-03
Total vdW correction in eV: 217.7480737
DAV: 22 -0.236690003099E+04 -0.16223E-04 -0.97954E-06 1413 0.241E-03 0.840E-04
Total vdW correction in eV: 217.7479614
DAV: 23 -0.236690003958E+04 -0.85949E-05 -0.49004E-06 1377 0.160E-03
Total vdW correction in eV: 217.7476176
Total vdW correction in eV: 217.7478445
9 F= -.23669000E+04 E0= -.23668605E+04 d E =-.163125E+02
curvature: -0.26 expect dE=-0.193E+02 dE for cont linesearch -0.293E-01
trial: gam= 0.47286 g(F)= 0.745E+02 g(S)= 0.000E+00 ort =-0.566E+01 (trialstep = 0.594E+00)
search vector abs. value= 0.132E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 218.8406671
DAV: 1 -0.235510538064E+04 0.11795E+02 -0.60016E+03 1737 0.925E+01 0.350E+01
Total vdW correction in eV: 218.9878296
DAV: 2 -0.237360492509E+04 -0.18500E+02 -0.24531E+02 2061 0.165E+01 0.170E+01
Total vdW correction in eV: 219.2262505
DAV: 3 -0.237150660503E+04 0.20983E+01 -0.22772E+01 2079 0.521E+00 0.122E+01
Total vdW correction in eV: 219.3174964
DAV: 4 -0.237081036051E+04 0.69624E+00 -0.12305E+01 2115 0.311E+00 0.933E+00
Total vdW correction in eV: 219.4459775
DAV: 5 -0.237057495836E+04 0.23540E+00 -0.42725E+00 2016 0.253E+00 0.650E+00
Total vdW correction in eV: 219.4727774
DAV: 6 -0.237011856475E+04 0.45639E+00 -0.41615E+00 2025 0.163E+00 0.224E+00
Total vdW correction in eV: 219.4697292
DAV: 7 -0.237016162122E+04 -0.43056E-01 -0.94654E-01 1953 0.833E-01 0.169E+00
Total vdW correction in eV: 219.4655059
DAV: 8 -0.237013373322E+04 0.27888E-01 -0.44626E-01 1935 0.486E-01 0.944E-01
Total vdW correction in eV: 219.4516314
DAV: 9 -0.237012875242E+04 0.49808E-02 -0.65713E-02 1890 0.307E-01 0.648E-01
Total vdW correction in eV: 219.4484492
DAV: 10 -0.237012601291E+04 0.27395E-02 -0.75440E-02 1944 0.263E-01 0.676E-01
Total vdW correction in eV: 219.4498213
DAV: 11 -0.237011966197E+04 0.63509E-02 -0.26511E-02 1881 0.176E-01 0.133E-01
Total vdW correction in eV: 219.4516383
DAV: 12 -0.237011792383E+04 0.17381E-02 -0.40136E-03 2025 0.121E-01 0.966E-02
Total vdW correction in eV: 219.4536119
DAV: 13 -0.237011642949E+04 0.14943E-02 -0.12827E-03 2295 0.114E-01 0.682E-02
Total vdW correction in eV: 219.4574313
DAV: 14 -0.237011541876E+04 0.10107E-02 -0.10035E-03 2538 0.172E-01 0.738E-02
Total vdW correction in eV: 219.4569548
DAV: 15 -0.237011557163E+04 -0.15288E-03 -0.22516E-03 1854 0.787E-02 0.526E-02
Total vdW correction in eV: 219.4573743
DAV: 16 -0.237011550068E+04 0.70960E-04 -0.29176E-04 1935 0.186E-02 0.361E-02
Total vdW correction in eV: 219.4586770
DAV: 17 -0.237011535275E+04 0.14792E-03 -0.77345E-05 1791 0.165E-02 0.193E-02
Total vdW correction in eV: 219.4602010
DAV: 18 -0.237011528221E+04 0.70541E-04 -0.99170E-05 1944 0.153E-02 0.917E-03
Total vdW correction in eV: 219.4605143
DAV: 19 -0.237011527555E+04 0.66622E-05 -0.26539E-05 1611 0.797E-03
Total vdW correction in eV: 219.4618788
Total vdW correction in eV: 219.4607628
10 F= -.23701153E+04 E0= -.23700979E+04 d E =-.321524E+01
trial-energy change: -3.215236 1 .order 2.669937 -42.657407 47.997281
step: 0.3365(harm= 0.2796) dis= 0.12105 next Energy= -2380.045082 (dE=-0.131E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 218.9572299
DAV: 1 -0.237767496290E+04 -0.75597E+01 -0.11669E+03 1746 0.413E+01 0.107E+01
Total vdW correction in eV: 218.7623706
DAV: 2 -0.238059522013E+04 -0.29203E+01 -0.45128E+01 2061 0.719E+00 0.755E+00
Total vdW correction in eV: 218.7488123
DAV: 3 -0.237996061283E+04 0.63461E+00 -0.53219E+00 2079 0.263E+00 0.561E+00
Total vdW correction in eV: 218.7409796
DAV: 4 -0.237977615653E+04 0.18446E+00 -0.96180E-01 2061 0.132E+00 0.438E+00
Total vdW correction in eV: 218.7174051
DAV: 5 -0.237974578590E+04 0.30371E-01 -0.18572E+00 1989 0.106E+00 0.328E+00
Total vdW correction in eV: 218.7068771
DAV: 6 -0.237969721249E+04 0.48573E-01 -0.16084E+00 1998 0.951E-01 0.214E+00
Total vdW correction in eV: 218.7030683
DAV: 7 -0.237965302597E+04 0.44187E-01 -0.16355E-01 1908 0.636E-01 0.829E-01
Total vdW correction in eV: 218.6968964
DAV: 8 -0.237965112849E+04 0.18975E-02 -0.49642E-02 1971 0.334E-01 0.440E-01
Total vdW correction in eV: 218.6971415
DAV: 9 -0.237964920279E+04 0.19257E-02 -0.12235E-02 1836 0.185E-01 0.242E-01
Total vdW correction in eV: 218.6938975
DAV: 10 -0.237964860865E+04 0.59414E-03 -0.39098E-03 1935 0.895E-02 0.123E-01
Total vdW correction in eV: 218.6910765
DAV: 11 -0.237964854828E+04 0.60369E-04 -0.11662E-03 1944 0.488E-02 0.584E-02
Total vdW correction in eV: 218.6886565
DAV: 12 -0.237964854892E+04 -0.63932E-06 -0.32691E-04 1944 0.274E-02 0.266E-02
Total vdW correction in eV: 218.6873907
DAV: 13 -0.237964856789E+04 -0.18965E-04 -0.11477E-04 1926 0.137E-02 0.143E-02
Total vdW correction in eV: 218.6860512
DAV: 14 -0.237964859172E+04 -0.23838E-04 -0.45970E-05 1719 0.787E-03 0.668E-03
Total vdW correction in eV: 218.6850858
DAV: 15 -0.237964860913E+04 -0.17404E-04 -0.18250E-05 1485 0.486E-03 0.354E-03
Total vdW correction in eV: 218.6841477
DAV: 16 -0.237964862043E+04 -0.11298E-04 -0.12771E-05 1404 0.407E-03 0.211E-03
Total vdW correction in eV: 218.6834345
DAV: 17 -0.237964862600E+04 -0.55714E-05 -0.70617E-06 1314 0.304E-03
Total vdW correction in eV: 218.6824021
Total vdW correction in eV: 218.6830025
11 F= -.23796486E+04 E0= -.23796479E+04 d E =-.127486E+02
curvature: -0.25 expect dE=-0.122E+02 dE for cont linesearch -0.391E-03
trial: gam= 0.51074 g(F)= 0.489E+02 g(S)= 0.000E+00 ort = 0.455E+00 (trialstep = 0.543E+00)
search vector abs. value= 0.838E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 219.4656585
DAV: 1 -0.237010328428E+04 0.95453E+01 -0.34494E+03 1755 0.708E+01 0.203E+01
Total vdW correction in eV: 219.6924987
DAV: 2 -0.238088793817E+04 -0.10785E+02 -0.13199E+02 2025 0.117E+01 0.119E+01
Total vdW correction in eV: 219.8443606
DAV: 3 -0.237991275153E+04 0.97519E+00 -0.14346E+01 2097 0.342E+00 0.809E+00
Total vdW correction in eV: 219.8785240
DAV: 4 -0.237937145368E+04 0.54130E+00 -0.44039E+00 2115 0.209E+00 0.606E+00
Total vdW correction in eV: 219.9259747
DAV: 5 -0.237939152744E+04 -0.20074E-01 -0.61303E+00 2034 0.168E+00 0.477E+00
Total vdW correction in eV: 219.9502692
DAV: 6 -0.237905645347E+04 0.33507E+00 -0.27019E+00 1971 0.131E+00 0.175E+00
Total vdW correction in eV: 219.9485801
DAV: 7 -0.237903549358E+04 0.20960E-01 -0.30702E-01 1917 0.583E-01 0.735E-01
Total vdW correction in eV: 219.9457956
DAV: 8 -0.237903070096E+04 0.47926E-02 -0.68804E-02 1980 0.293E-01 0.448E-01
Total vdW correction in eV: 219.9423698
DAV: 9 -0.237902842124E+04 0.22797E-02 -0.50453E-02 1899 0.207E-01 0.390E-01
Total vdW correction in eV: 219.9427986
DAV: 10 -0.237902574095E+04 0.26803E-02 -0.29183E-02 1935 0.139E-01 0.192E-01
Total vdW correction in eV: 219.9471634
DAV: 11 -0.237902423141E+04 0.15095E-02 -0.54009E-03 1872 0.698E-02 0.620E-02
Total vdW correction in eV: 219.9508406
DAV: 12 -0.237902363945E+04 0.59196E-03 -0.10062E-03 1971 0.362E-02 0.449E-02
Total vdW correction in eV: 219.9532412
DAV: 13 -0.237902330707E+04 0.33238E-03 -0.36030E-04 1953 0.222E-02 0.165E-02
Total vdW correction in eV: 219.9549554
DAV: 14 -0.237902314207E+04 0.16500E-03 -0.94524E-05 1872 0.144E-02 0.108E-02
Total vdW correction in eV: 219.9559222
DAV: 15 -0.237902307734E+04 0.64732E-04 -0.52827E-05 1719 0.102E-02 0.704E-03
Total vdW correction in eV: 219.9565927
DAV: 16 -0.237902305127E+04 0.26068E-04 -0.16217E-05 1413 0.612E-03 0.370E-03
Total vdW correction in eV: 219.9569056
DAV: 17 -0.237902304523E+04 0.60375E-05 -0.82439E-06 1350 0.389E-03
Total vdW correction in eV: 219.9571657
Total vdW correction in eV: 219.9570453
12 F= -.23790230E+04 E0= -.23789834E+04 d E =0.625581E+00
trial-energy change: 0.625581 1 .order 3.935916 -26.649124 34.520956
step: 0.2804(harm= 0.2364) dis= 0.08180 next Energy= -2386.990729 (dE=-0.734E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 219.5652630
DAV: 1 -0.238516262491E+04 -0.61396E+01 -0.81974E+02 1737 0.343E+01 0.807E+00
Total vdW correction in eV: 219.3833687
DAV: 2 -0.238733472772E+04 -0.21721E+01 -0.31296E+01 2007 0.570E+00 0.582E+00
Total vdW correction in eV: 219.3773219
DAV: 3 -0.238704561004E+04 0.28912E+00 -0.43491E+00 2070 0.183E+00 0.441E+00
Total vdW correction in eV: 219.3767152
DAV: 4 -0.238691331787E+04 0.13229E+00 -0.30804E+00 1962 0.123E+00 0.339E+00
Total vdW correction in eV: 219.3559757
DAV: 5 -0.238695297135E+04 -0.39653E-01 -0.30667E+00 2007 0.110E+00 0.367E+00
Total vdW correction in eV: 219.3448516
DAV: 6 -0.238680740079E+04 0.14557E+00 -0.17288E+00 2052 0.832E-01 0.121E+00
Total vdW correction in eV: 219.3349475
DAV: 7 -0.238679707380E+04 0.10327E-01 -0.15781E-01 1854 0.370E-01 0.407E-01
Total vdW correction in eV: 219.3302986
DAV: 8 -0.238679562392E+04 0.14499E-02 -0.18296E-02 1962 0.175E-01 0.202E-01
Total vdW correction in eV: 219.3289732
DAV: 9 -0.238679532373E+04 0.30019E-03 -0.47826E-03 1980 0.872E-02 0.111E-01
Total vdW correction in eV: 219.3260791
DAV: 10 -0.238679511595E+04 0.20778E-03 -0.95751E-04 1944 0.405E-02 0.500E-02
Total vdW correction in eV: 219.3236971
DAV: 11 -0.238679497390E+04 0.14206E-03 -0.27825E-04 1998 0.226E-02 0.236E-02
Total vdW correction in eV: 219.3215771
DAV: 12 -0.238679488384E+04 0.90056E-04 -0.10270E-04 1962 0.142E-02 0.111E-02
Total vdW correction in eV: 219.3201097
DAV: 13 -0.238679484070E+04 0.43144E-04 -0.35519E-05 1674 0.834E-03 0.616E-03
Total vdW correction in eV: 219.3189375
DAV: 14 -0.238679481577E+04 0.24931E-04 -0.19302E-05 1476 0.664E-03 0.320E-03
Total vdW correction in eV: 219.3180920
DAV: 15 -0.238679480589E+04 0.98755E-05 -0.11737E-05 1350 0.531E-03
Total vdW correction in eV: 219.3174173
Total vdW correction in eV: 219.3177405
13 F= -.23867948E+04 E0= -.23867771E+04 d E =-.714618E+01
curvature: -0.20 expect dE=-0.635E+01 dE for cont linesearch -0.133E-04
trial: gam= 0.65653 g(F)= 0.321E+02 g(S)= 0.000E+00 ort = 0.751E-01 (trialstep = 0.490E+00)
search vector abs. value= 0.683E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 219.9042401
DAV: 1 -0.238694203912E+04 -0.14722E+00 -0.20689E+03 1728 0.540E+01 0.131E+01
Total vdW correction in eV: 219.8735443
DAV: 2 -0.239274175174E+04 -0.57997E+01 -0.68717E+01 2007 0.848E+00 0.839E+00
Total vdW correction in eV: 219.8970005
DAV: 3 -0.239242017841E+04 0.32157E+00 -0.77248E+00 2151 0.242E+00 0.642E+00
Total vdW correction in eV: 219.9119188
DAV: 4 -0.239211228489E+04 0.30789E+00 -0.21157E+00 2106 0.150E+00 0.480E+00
Total vdW correction in eV: 219.8852609
DAV: 5 -0.239201610151E+04 0.96183E-01 -0.19368E+00 1953 0.135E+00 0.236E+00
Total vdW correction in eV: 219.8890420
DAV: 6 -0.239197070763E+04 0.45394E-01 -0.47530E-01 1908 0.801E-01 0.159E+00
Total vdW correction in eV: 219.8752343
DAV: 7 -0.239197063024E+04 0.77387E-04 -0.30223E-01 1989 0.508E-01 0.123E+00
Total vdW correction in eV: 219.8664455
DAV: 8 -0.239195227705E+04 0.18353E-01 -0.12383E-01 1926 0.331E-01 0.358E-01
Total vdW correction in eV: 219.8517879
DAV: 9 -0.239195199189E+04 0.28516E-03 -0.13616E-02 1854 0.156E-01 0.216E-01
Total vdW correction in eV: 219.8460888
DAV: 10 -0.239195152993E+04 0.46196E-03 -0.57578E-03 1971 0.851E-02 0.986E-02
Total vdW correction in eV: 219.8431527
DAV: 11 -0.239195146624E+04 0.63687E-04 -0.13193E-03 1917 0.432E-02 0.579E-02
Total vdW correction in eV: 219.8410961
DAV: 12 -0.239195143528E+04 0.30966E-04 -0.54468E-04 1998 0.235E-02 0.326E-02
Total vdW correction in eV: 219.8395860
DAV: 13 -0.239195141667E+04 0.18613E-04 -0.15792E-04 1845 0.147E-02 0.127E-02
Total vdW correction in eV: 219.8382360
DAV: 14 -0.239195139867E+04 0.17994E-04 -0.61094E-05 1737 0.103E-02 0.782E-03
Total vdW correction in eV: 219.8373978
DAV: 15 -0.239195138319E+04 0.15479E-04 -0.17418E-05 1332 0.610E-03 0.390E-03
Total vdW correction in eV: 219.8364776
DAV: 16 -0.239195137048E+04 0.12716E-04 -0.17290E-05 1341 0.580E-03 0.346E-03
Total vdW correction in eV: 219.8361020
DAV: 17 -0.239195136799E+04 0.24856E-05 -0.49614E-06 1341 0.289E-03
Total vdW correction in eV: 219.8353778
Total vdW correction in eV: 219.8358657
14 F= -.23919514E+04 E0= -.23919286E+04 d E =-.515656E+01
trial-energy change: -5.156562 1 .order -5.363324 -15.769327 5.042680
step: 0.3659(harm= 0.3714) dis= 0.10157 next Energy= -2392.594099 (dE=-0.580E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 219.6865255
DAV: 1 -0.239232321478E+04 -0.37184E+00 -0.13443E+02 1728 0.138E+01 0.269E+00
Total vdW correction in eV: 219.6818460
DAV: 2 -0.239263716598E+04 -0.31395E+00 -0.39495E+00 1917 0.203E+00 0.219E+00
Total vdW correction in eV: 219.6932138
DAV: 3 -0.239263175053E+04 0.54154E-02 -0.83652E-01 2034 0.623E-01 0.204E+00
Total vdW correction in eV: 219.6948325
DAV: 4 -0.239259393877E+04 0.37812E-01 -0.50132E-01 1899 0.429E-01 0.121E+00
Total vdW correction in eV: 219.6916430
DAV: 5 -0.239260964083E+04 -0.15702E-01 -0.34602E-01 1962 0.393E-01 0.144E+00
Total vdW correction in eV: 219.6950066
DAV: 6 -0.239258361451E+04 0.26026E-01 -0.18831E-01 1872 0.323E-01 0.362E-01
Total vdW correction in eV: 219.6979527
DAV: 7 -0.239258322897E+04 0.38554E-03 -0.15574E-02 1917 0.154E-01 0.158E-01
Total vdW correction in eV: 219.6994120
DAV: 8 -0.239258278716E+04 0.44181E-03 -0.31291E-03 1782 0.684E-02 0.893E-02
Total vdW correction in eV: 219.7001593
DAV: 9 -0.239258263846E+04 0.14870E-03 -0.60514E-04 1998 0.316E-02 0.456E-02
Total vdW correction in eV: 219.7011318
DAV: 10 -0.239258258438E+04 0.54081E-04 -0.14294E-04 1872 0.171E-02 0.214E-02
Total vdW correction in eV: 219.7015747
DAV: 11 -0.239258256263E+04 0.21750E-04 -0.44309E-05 1629 0.963E-03 0.901E-03
Total vdW correction in eV: 219.7017442
DAV: 12 -0.239258255406E+04 0.85672E-05 -0.11146E-05 1305 0.516E-03
Total vdW correction in eV: 219.7024362
Total vdW correction in eV: 219.7019066
15 F= -.23925826E+04 E0= -.23925603E+04 d E =-.578775E+01
curvature: -0.39 expect dE=-0.107E+02 dE for cont linesearch -0.950E-04
trial: gam= 0.81926 g(F)= 0.272E+02 g(S)= 0.000E+00 ort = 0.128E+00 (trialstep = 0.434E+00)
search vector abs. value= 0.733E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.0731728
DAV: 1 -0.239445666901E+04 -0.18741E+01 -0.16026E+03 1728 0.474E+01 0.113E+01
Total vdW correction in eV: 220.0440556
DAV: 2 -0.239847722774E+04 -0.40206E+01 -0.48230E+01 1980 0.715E+00 0.743E+00
Total vdW correction in eV: 220.0444211
DAV: 3 -0.239817180126E+04 0.30543E+00 -0.56904E+00 2124 0.219E+00 0.573E+00
Total vdW correction in eV: 220.0527734
DAV: 4 -0.239796284804E+04 0.20895E+00 -0.17762E+00 2079 0.135E+00 0.427E+00
Total vdW correction in eV: 220.0291365
DAV: 5 -0.239807091067E+04 -0.10806E+00 -0.33630E+00 1989 0.132E+00 0.370E+00
Total vdW correction in eV: 220.0140723
DAV: 6 -0.239789581291E+04 0.17510E+00 -0.18458E+00 1953 0.966E-01 0.173E+00
Total vdW correction in eV: 219.9968951
DAV: 7 -0.239786101904E+04 0.34794E-01 -0.11165E-01 1890 0.531E-01 0.793E-01
Total vdW correction in eV: 219.9879080
DAV: 8 -0.239785758758E+04 0.34315E-02 -0.44707E-02 1989 0.350E-01 0.421E-01
Total vdW correction in eV: 219.9826095
DAV: 9 -0.239785722740E+04 0.36018E-03 -0.20644E-02 1800 0.191E-01 0.232E-01
Total vdW correction in eV: 219.9806997
DAV: 10 -0.239785669755E+04 0.52985E-03 -0.24967E-03 1881 0.934E-02 0.134E-01
Total vdW correction in eV: 219.9806472
DAV: 11 -0.239785643706E+04 0.26050E-03 -0.10213E-03 1953 0.516E-02 0.573E-02
Total vdW correction in eV: 219.9808754
DAV: 12 -0.239785638928E+04 0.47779E-04 -0.46216E-04 1953 0.264E-02 0.240E-02
Total vdW correction in eV: 219.9811104
DAV: 13 -0.239785639219E+04 -0.29158E-05 -0.10247E-04 2016 0.126E-02 0.143E-02
Total vdW correction in eV: 219.9813142
DAV: 14 -0.239785640536E+04 -0.13168E-04 -0.50022E-05 1611 0.779E-03 0.763E-03
Total vdW correction in eV: 219.9815111
DAV: 15 -0.239785642168E+04 -0.16316E-04 -0.21165E-05 1512 0.486E-03 0.367E-03
Total vdW correction in eV: 219.9817061
DAV: 16 -0.239785643979E+04 -0.18110E-04 -0.22607E-05 1548 0.467E-03 0.202E-03
Total vdW correction in eV: 219.9817531
DAV: 17 -0.239785644975E+04 -0.99627E-05 -0.67355E-06 1422 0.251E-03
Total vdW correction in eV: 219.9817723
Total vdW correction in eV: 219.9817853
16 F= -.23978564E+04 E0= -.23978354E+04 d E =-.527390E+01
trial-energy change: -5.273896 1 .order -5.219839 -11.859081 1.419403
step: 0.3885(harm= 0.3875) dis= 0.10603 next Energy= -2397.930628 (dE=-0.535E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 219.9441290
DAV: 1 -0.239789862328E+04 -0.42183E-01 -0.17681E+01 1728 0.500E+00 0.952E-01
Total vdW correction in eV: 219.9434667
DAV: 2 -0.239794062740E+04 -0.42004E-01 -0.49545E-01 1836 0.728E-01 0.920E-01
Total vdW correction in eV: 219.9488971
DAV: 3 -0.239793505093E+04 0.55765E-02 -0.79736E-02 1908 0.249E-01 0.649E-01
Total vdW correction in eV: 219.9498436
DAV: 4 -0.239793074838E+04 0.43025E-02 -0.26578E-02 1818 0.156E-01 0.363E-01
Total vdW correction in eV: 219.9510488
DAV: 5 -0.239793008331E+04 0.66507E-03 -0.11525E-02 1899 0.131E-01 0.209E-01
Total vdW correction in eV: 219.9534923
DAV: 6 -0.239792955497E+04 0.52834E-03 -0.50561E-03 1872 0.872E-02 0.115E-01
Total vdW correction in eV: 219.9539979
DAV: 7 -0.239792957538E+04 -0.20407E-04 -0.34512E-03 1845 0.422E-02 0.138E-01
Total vdW correction in eV: 219.9542531
DAV: 8 -0.239792937082E+04 0.20456E-03 -0.13217E-03 1989 0.290E-02 0.439E-02
Total vdW correction in eV: 219.9542700
DAV: 9 -0.239792934168E+04 0.29140E-04 -0.14809E-04 1800 0.157E-02 0.187E-02
Total vdW correction in eV: 219.9542123
DAV: 10 -0.239792933681E+04 0.48725E-05 -0.28546E-05 1602 0.709E-03
Total vdW correction in eV: 219.9535787
Total vdW correction in eV: 219.9541313
17 F= -.23979293E+04 E0= -.23979064E+04 d E =-.534678E+01
curvature: -0.52 expect dE=-0.131E+02 dE for cont linesearch -0.209E-04
trial: gam= 0.90371 g(F)= 0.253E+02 g(S)= 0.000E+00 ort = 0.544E-01 (trialstep = 0.365E+00)
search vector abs. value= 0.853E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.2083291
DAV: 1 -0.240025267483E+04 -0.23233E+01 -0.12476E+03 1728 0.421E+01 0.902E+00
Total vdW correction in eV: 220.2468981
DAV: 2 -0.240317363349E+04 -0.29210E+01 -0.34312E+01 1953 0.618E+00 0.637E+00
Total vdW correction in eV: 220.2915828
DAV: 3 -0.240293189114E+04 0.24174E+00 -0.36974E+00 2106 0.192E+00 0.469E+00
Total vdW correction in eV: 220.2862383
DAV: 4 -0.240274388321E+04 0.18801E+00 -0.98472E-01 1935 0.115E+00 0.307E+00
Total vdW correction in eV: 220.2602422
DAV: 5 -0.240280393070E+04 -0.60047E-01 -0.16168E+00 1962 0.103E+00 0.279E+00
Total vdW correction in eV: 220.2570982
DAV: 6 -0.240269452733E+04 0.10940E+00 -0.41050E-01 1962 0.642E-01 0.776E-01
Total vdW correction in eV: 220.2483625
DAV: 7 -0.240269380898E+04 0.71836E-03 -0.62335E-02 1881 0.253E-01 0.380E-01
Total vdW correction in eV: 220.2461937
DAV: 8 -0.240269214762E+04 0.16614E-02 -0.13190E-02 1971 0.152E-01 0.197E-01
Total vdW correction in eV: 220.2457102
DAV: 9 -0.240269152706E+04 0.62056E-03 -0.36719E-03 1863 0.812E-02 0.892E-02
Total vdW correction in eV: 220.2480718
DAV: 10 -0.240269126066E+04 0.26639E-03 -0.98755E-04 1989 0.422E-02 0.462E-02
Total vdW correction in eV: 220.2496494
DAV: 11 -0.240269112726E+04 0.13340E-03 -0.26654E-04 1935 0.190E-02 0.211E-02
Total vdW correction in eV: 220.2508189
DAV: 12 -0.240269105762E+04 0.69646E-04 -0.72247E-05 1917 0.112E-02 0.107E-02
Total vdW correction in eV: 220.2518813
DAV: 13 -0.240269101667E+04 0.40951E-04 -0.25447E-05 1395 0.604E-03 0.613E-03
Total vdW correction in eV: 220.2527127
DAV: 14 -0.240269099632E+04 0.20350E-04 -0.12940E-05 1359 0.457E-03 0.317E-03
Total vdW correction in eV: 220.2532796
DAV: 15 -0.240269098761E+04 0.87117E-05 -0.67142E-06 1323 0.323E-03
Total vdW correction in eV: 220.2541517
Total vdW correction in eV: 220.2535826
18 F= -.24026910E+04 E0= -.24026707E+04 d E =-.476165E+01
trial-energy change: -4.761651 1 .order -4.636321 -9.257196 -0.015446
step: 0.3658(harm= 0.3658) dis= 0.08846 next Energy= -2402.691000 (dE=-0.476E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.2539600
DAV: 1 -0.240269099184E+04 0.44809E-05 -0.30100E-03 1818 0.654E-02 0.126E-02
Total vdW correction in eV: 220.2541465
DAV: 2 -0.240269099874E+04 -0.69036E-05 -0.79997E-05 1998 0.955E-03
Total vdW correction in eV: 220.2546204
Total vdW correction in eV: 220.2541859
19 F= -.24026910E+04 E0= -.24026707E+04 d E =-.476166E+01
curvature: -0.61 expect dE=-0.156E+02 dE for cont linesearch -0.104E-06
trial: gam= 0.99092 g(F)= 0.255E+02 g(S)= 0.000E+00 ort =-0.382E-02 (trialstep = 0.285E+00)
search vector abs. value= 0.109E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.5542289
DAV: 1 -0.240421930005E+04 -0.15283E+01 -0.98933E+02 1728 0.372E+01 0.783E+00
Total vdW correction in eV: 220.5218880
DAV: 2 -0.240674144583E+04 -0.25221E+01 -0.28941E+01 1962 0.545E+00 0.604E+00
Total vdW correction in eV: 220.5440467
DAV: 3 -0.240662133829E+04 0.12011E+00 -0.50209E+00 2115 0.170E+00 0.491E+00
Total vdW correction in eV: 220.5433552
DAV: 4 -0.240637925814E+04 0.24208E+00 -0.16414E+00 2043 0.109E+00 0.311E+00
Total vdW correction in eV: 220.5201798
DAV: 5 -0.240646517465E+04 -0.85917E-01 -0.17358E+00 2034 0.108E+00 0.269E+00
Total vdW correction in eV: 220.5018120
DAV: 6 -0.240633062389E+04 0.13455E+00 -0.18757E-01 1881 0.677E-01 0.829E-01
Total vdW correction in eV: 220.4902293
DAV: 7 -0.240632982652E+04 0.79737E-03 -0.94882E-02 1998 0.353E-01 0.387E-01
Total vdW correction in eV: 220.4820628
DAV: 8 -0.240632934740E+04 0.47912E-03 -0.20422E-02 1818 0.175E-01 0.187E-01
Total vdW correction in eV: 220.4785773
DAV: 9 -0.240632889394E+04 0.45346E-03 -0.27634E-03 1989 0.677E-02 0.898E-02
Total vdW correction in eV: 220.4765824
DAV: 10 -0.240632866817E+04 0.22577E-03 -0.58768E-04 1881 0.355E-02 0.381E-02
Total vdW correction in eV: 220.4756375
DAV: 11 -0.240632857806E+04 0.90110E-04 -0.16679E-04 1971 0.182E-02 0.177E-02
Total vdW correction in eV: 220.4751698
DAV: 12 -0.240632853528E+04 0.42782E-04 -0.40973E-05 1674 0.105E-02 0.868E-03
Total vdW correction in eV: 220.4747827
DAV: 13 -0.240632850988E+04 0.25406E-04 -0.15450E-05 1350 0.677E-03 0.489E-03
Total vdW correction in eV: 220.4745261
DAV: 14 -0.240632849701E+04 0.12866E-04 -0.86261E-06 1350 0.515E-03 0.254E-03
Total vdW correction in eV: 220.4743093
DAV: 15 -0.240632849250E+04 0.45111E-05 -0.56066E-06 1296 0.394E-03
Total vdW correction in eV: 220.4739756
Total vdW correction in eV: 220.4742095
20 F= -.24063285E+04 E0= -.24063119E+04 d E =-.363749E+01
trial-energy change: -3.637494 1 .order -3.806640 -7.272671 -0.340609
step: 0.3018(harm= 0.2992) dis= 0.09327 next Energy= -2406.338361 (dE=-0.365E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.4911547
DAV: 1 -0.240633168250E+04 -0.31855E-02 -0.33515E+00 1746 0.217E+00 0.412E-01
Total vdW correction in eV: 220.4912453
DAV: 2 -0.240633990437E+04 -0.82219E-02 -0.90244E-02 1791 0.305E-01 0.382E-01
Total vdW correction in eV: 220.4911679
DAV: 3 -0.240633976889E+04 0.13548E-03 -0.18405E-02 1890 0.994E-02 0.348E-01
Total vdW correction in eV: 220.4899599
DAV: 4 -0.240633832916E+04 0.14397E-02 -0.62268E-03 1782 0.673E-02 0.152E-01
Total vdW correction in eV: 220.4876135
DAV: 5 -0.240633800756E+04 0.32160E-03 -0.17584E-03 1746 0.528E-02 0.773E-02
Total vdW correction in eV: 220.4869332
DAV: 6 -0.240633797448E+04 0.33081E-04 -0.13472E-03 1989 0.279E-02 0.545E-02
Total vdW correction in eV: 220.4865559
DAV: 7 -0.240633793065E+04 0.43831E-04 -0.27248E-04 1782 0.148E-02 0.185E-02
Total vdW correction in eV: 220.4863880
DAV: 8 -0.240633792244E+04 0.82118E-05 -0.34911E-05 1629 0.787E-03
Total vdW correction in eV: 220.4862652
Total vdW correction in eV: 220.4863220
21 F= -.24063379E+04 E0= -.24063213E+04 d E =-.364692E+01
curvature: -0.62 expect dE=-0.126E+02 dE for cont linesearch -0.175E-04
trial: gam= 0.75972 g(F)= 0.204E+02 g(S)= 0.000E+00 ort =-0.555E-01 (trialstep = 0.289E+00)
search vector abs. value= 0.834E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.8559537
DAV: 1 -0.240817250818E+04 -0.18346E+01 -0.74043E+02 1728 0.323E+01 0.665E+00
Total vdW correction in eV: 220.8149998
DAV: 2 -0.240992545165E+04 -0.17529E+01 -0.20413E+01 1953 0.471E+00 0.522E+00
Total vdW correction in eV: 220.8143860
DAV: 3 -0.240977523737E+04 0.15021E+00 -0.31589E+00 2079 0.145E+00 0.394E+00
Total vdW correction in eV: 220.8108637
DAV: 4 -0.240963244242E+04 0.14279E+00 -0.23975E-01 1944 0.858E-01 0.250E+00
Total vdW correction in eV: 220.7891681
DAV: 5 -0.240969566714E+04 -0.63225E-01 -0.12141E+00 1944 0.750E-01 0.263E+00
Total vdW correction in eV: 220.7758500
DAV: 6 -0.240961409482E+04 0.81572E-01 -0.12143E+00 1890 0.648E-01 0.904E-01
Total vdW correction in eV: 220.7594255
DAV: 7 -0.240960975180E+04 0.43430E-02 -0.50005E-02 1845 0.292E-01 0.303E-01
Total vdW correction in eV: 220.7550878
DAV: 8 -0.240960905361E+04 0.69819E-03 -0.10128E-02 1962 0.133E-01 0.178E-01
Total vdW correction in eV: 220.7518156
DAV: 9 -0.240960859061E+04 0.46300E-03 -0.28032E-03 1917 0.677E-02 0.977E-02
Total vdW correction in eV: 220.7504395
DAV: 10 -0.240960844900E+04 0.14161E-03 -0.68143E-04 1944 0.347E-02 0.378E-02
Total vdW correction in eV: 220.7498545
DAV: 11 -0.240960841428E+04 0.34718E-04 -0.20019E-04 1989 0.183E-02 0.167E-02
Total vdW correction in eV: 220.7496322
DAV: 12 -0.240960840515E+04 0.91270E-05 -0.29508E-05 1548 0.742E-03
Total vdW correction in eV: 220.7495509
Total vdW correction in eV: 220.7494845
22 F= -.24096084E+04 E0= -.24095971E+04 d E =-.327048E+01
trial-energy change: -3.270483 1 .order -3.355228 -5.873639 -0.836816
step: 0.3430(harm= 0.3364) dis= 0.10231 next Energy= -2409.686829 (dE=-0.335E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 220.8175045
DAV: 1 -0.240963945616E+04 -0.31042E-01 -0.26424E+01 1728 0.610E+00 0.117E+00
Total vdW correction in eV: 220.8140075
DAV: 2 -0.240969895858E+04 -0.59502E-01 -0.67410E-01 1836 0.860E-01 0.105E+00
Total vdW correction in eV: 220.8111504
DAV: 3 -0.240969363491E+04 0.53237E-02 -0.17919E-01 1989 0.272E-01 0.809E-01
Total vdW correction in eV: 220.8078766
DAV: 4 -0.240968733998E+04 0.62949E-02 -0.27065E-02 1863 0.171E-01 0.452E-01
Total vdW correction in eV: 220.8046880
DAV: 5 -0.240969071801E+04 -0.33780E-02 -0.34804E-02 1944 0.162E-01 0.623E-01
Total vdW correction in eV: 220.8011329
DAV: 6 -0.240968575687E+04 0.49611E-02 -0.24183E-02 1791 0.134E-01 0.123E-01
Total vdW correction in eV: 220.7982995
DAV: 7 -0.240968566234E+04 0.94534E-04 -0.19043E-03 1863 0.571E-02 0.617E-02
Total vdW correction in eV: 220.7974522
DAV: 8 -0.240968558905E+04 0.73288E-04 -0.37845E-04 1998 0.263E-02 0.337E-02
Total vdW correction in eV: 220.7972273
DAV: 9 -0.240968557219E+04 0.16859E-04 -0.98489E-05 1899 0.130E-02 0.168E-02
Total vdW correction in eV: 220.7970438
DAV: 10 -0.240968556912E+04 0.30704E-05 -0.22667E-05 1458 0.691E-03
Total vdW correction in eV: 220.7970967
Total vdW correction in eV: 220.7969529
23 F= -.24096856E+04 E0= -.24096757E+04 d E =-.334765E+01
curvature: -0.68 expect dE=-0.103E+02 dE for cont linesearch -0.213E-04
trial: gam= 0.74857 g(F)= 0.152E+02 g(S)= 0.000E+00 ort =-0.513E-01 (trialstep = 0.299E+00)
search vector abs. value= 0.618E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.1323656
DAV: 1 -0.241152182055E+04 -0.18362E+01 -0.55680E+02 1728 0.280E+01 0.544E+00
Total vdW correction in eV: 221.1896160
DAV: 2 -0.241275622328E+04 -0.12344E+01 -0.14595E+01 1908 0.393E+00 0.395E+00
Total vdW correction in eV: 221.2178364
DAV: 3 -0.241272798013E+04 0.28243E-01 -0.18004E+00 2088 0.107E+00 0.349E+00
Total vdW correction in eV: 221.2213654
DAV: 4 -0.241264871216E+04 0.79268E-01 -0.18539E+00 1989 0.834E-01 0.238E+00
Total vdW correction in eV: 221.2082331
DAV: 5 -0.241260941731E+04 0.39295E-01 -0.33337E-01 1854 0.616E-01 0.844E-01
Total vdW correction in eV: 221.2090029
DAV: 6 -0.241261368478E+04 -0.42675E-02 -0.71725E-02 1998 0.363E-01 0.812E-01
Total vdW correction in eV: 221.2070418
DAV: 7 -0.241260435448E+04 0.93303E-02 -0.18891E-02 1818 0.199E-01 0.238E-01
Total vdW correction in eV: 221.2056057
DAV: 8 -0.241260361832E+04 0.73616E-03 -0.61925E-03 1935 0.101E-01 0.130E-01
Total vdW correction in eV: 221.2064276
DAV: 9 -0.241260328758E+04 0.33074E-03 -0.12769E-03 1989 0.516E-02 0.692E-02
Total vdW correction in eV: 221.2073817
DAV: 10 -0.241260309009E+04 0.19749E-03 -0.45884E-04 1908 0.329E-02 0.362E-02
Total vdW correction in eV: 221.2088939
DAV: 11 -0.241260297181E+04 0.11828E-03 -0.14436E-04 1953 0.153E-02 0.151E-02
Total vdW correction in eV: 221.2100651
DAV: 12 -0.241260292580E+04 0.46014E-04 -0.41662E-05 1791 0.886E-03 0.770E-03
Total vdW correction in eV: 221.2110800
DAV: 13 -0.241260289615E+04 0.29651E-04 -0.15131E-05 1341 0.498E-03 0.512E-03
Total vdW correction in eV: 221.2118666
DAV: 14 -0.241260288170E+04 0.14450E-04 -0.70722E-06 1359 0.353E-03 0.238E-03
Total vdW correction in eV: 221.2124562
DAV: 15 -0.241260287587E+04 0.58245E-05 -0.56949E-06 1287 0.306E-03
Total vdW correction in eV: 221.2131250
Total vdW correction in eV: 221.2126723
24 F= -.24126029E+04 E0= -.24125955E+04 d E =-.291731E+01
trial-energy change: -2.917307 1 .order -2.840724 -4.539157 -1.142291
step: 0.3852(harm= 0.4001) dis= 0.09153 next Energy= -2412.768271 (dE=-0.308E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.3062028
DAV: 1 -0.241267887377E+04 -0.75992E-01 -0.45979E+01 1728 0.809E+00 0.150E+00
Total vdW correction in eV: 221.3265010
DAV: 2 -0.241277960839E+04 -0.10073E+00 -0.11859E+00 1863 0.112E+00 0.116E+00
Total vdW correction in eV: 221.3308839
DAV: 3 -0.241277674856E+04 0.28598E-02 -0.72724E-02 1953 0.299E-01 0.102E+00
Total vdW correction in eV: 221.3300497
DAV: 4 -0.241277029102E+04 0.64575E-02 -0.58346E-02 1890 0.244E-01 0.721E-01
Total vdW correction in eV: 221.3256001
DAV: 5 -0.241276555891E+04 0.47321E-02 -0.30308E-02 1836 0.191E-01 0.282E-01
Total vdW correction in eV: 221.3260492
DAV: 6 -0.241276528997E+04 0.26893E-03 -0.70507E-03 2007 0.111E-01 0.215E-01
Total vdW correction in eV: 221.3259006
DAV: 7 -0.241276456419E+04 0.72579E-03 -0.17096E-03 1782 0.569E-02 0.671E-02
Total vdW correction in eV: 221.3260786
DAV: 8 -0.241276446425E+04 0.99933E-04 -0.53067E-04 1872 0.295E-02 0.358E-02
Total vdW correction in eV: 221.3264470
DAV: 9 -0.241276443041E+04 0.33846E-04 -0.10028E-04 2016 0.146E-02 0.186E-02
Total vdW correction in eV: 221.3268526
DAV: 10 -0.241276441048E+04 0.19933E-04 -0.38670E-05 1674 0.929E-03 0.972E-03
Total vdW correction in eV: 221.3273379
DAV: 11 -0.241276439939E+04 0.11085E-04 -0.97463E-06 1323 0.445E-03 0.434E-03
Total vdW correction in eV: 221.3277191
DAV: 12 -0.241276439435E+04 0.50446E-05 -0.48438E-06 1296 0.301E-03
Total vdW correction in eV: 221.3289323
Total vdW correction in eV: 221.3280543
25 F= -.24127644E+04 E0= -.24127577E+04 d E =-.307883E+01
curvature: -0.80 expect dE=-0.105E+02 dE for cont linesearch -0.168E-03
trial: gam= 0.87197 g(F)= 0.132E+02 g(S)= 0.000E+00 ort =-0.114E+00 (trialstep = 0.317E+00)
search vector abs. value= 0.600E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.5936181
DAV: 1 -0.241400614097E+04 -0.12417E+01 -0.58452E+02 1728 0.288E+01 0.558E+00
Total vdW correction in eV: 221.6159692
DAV: 2 -0.241527320355E+04 -0.12671E+01 -0.15213E+01 1953 0.405E+00 0.409E+00
Total vdW correction in eV: 221.6240350
DAV: 3 -0.241521867351E+04 0.54530E-01 -0.64472E-01 2061 0.114E+00 0.330E+00
Total vdW correction in eV: 221.6301574
DAV: 4 -0.241514619492E+04 0.72479E-01 -0.74594E-01 1944 0.817E-01 0.229E+00
Total vdW correction in eV: 221.6140294
DAV: 5 -0.241517221653E+04 -0.26022E-01 -0.47208E-01 1971 0.705E-01 0.207E+00
Total vdW correction in eV: 221.6082617
DAV: 6 -0.241511561939E+04 0.56597E-01 -0.51373E-01 1998 0.510E-01 0.493E-01
Total vdW correction in eV: 221.6023334
DAV: 7 -0.241511582745E+04 -0.20806E-03 -0.25900E-02 1827 0.196E-01 0.234E-01
Total vdW correction in eV: 221.5993201
DAV: 8 -0.241511502250E+04 0.80495E-03 -0.46241E-03 2016 0.900E-02 0.124E-01
Total vdW correction in eV: 221.5978410
DAV: 9 -0.241511480957E+04 0.21293E-03 -0.10023E-03 1872 0.455E-02 0.484E-02
Total vdW correction in eV: 221.5977483
DAV: 10 -0.241511474569E+04 0.63884E-04 -0.24115E-04 1971 0.210E-02 0.201E-02
Total vdW correction in eV: 221.5979154
DAV: 11 -0.241511472189E+04 0.23798E-04 -0.43535E-05 1737 0.105E-02 0.913E-03
Total vdW correction in eV: 221.5980458
DAV: 12 -0.241511470929E+04 0.12601E-04 -0.15906E-05 1323 0.628E-03 0.539E-03
Total vdW correction in eV: 221.5981449
DAV: 13 -0.241511470302E+04 0.62723E-05 -0.47923E-06 1296 0.368E-03
Total vdW correction in eV: 221.5981752
Total vdW correction in eV: 221.5981817
26 F= -.24151147E+04 E0= -.24151107E+04 d E =-.235031E+01
trial-energy change: -2.350309 1 .order -2.339963 -4.135307 -0.544618
step: 0.3636(harm= 0.3646) dis= 0.08353 next Energy= -2415.155235 (dE=-0.239E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.6360921
DAV: 1 -0.241513259746E+04 -0.17888E-01 -0.12974E+01 1728 0.430E+00 0.798E-01
Total vdW correction in eV: 221.6415468
DAV: 2 -0.241515962251E+04 -0.27025E-01 -0.31308E-01 1827 0.591E-01 0.615E-01
Total vdW correction in eV: 221.6402075
DAV: 3 -0.241515910128E+04 0.52122E-03 -0.19813E-02 1953 0.174E-01 0.546E-01
Total vdW correction in eV: 221.6399403
DAV: 4 -0.241515641693E+04 0.26844E-02 -0.11516E-02 1818 0.128E-01 0.332E-01
Total vdW correction in eV: 221.6376739
DAV: 5 -0.241515676877E+04 -0.35184E-03 -0.92130E-03 1836 0.116E-01 0.336E-01
Total vdW correction in eV: 221.6365992
DAV: 6 -0.241515504273E+04 0.17260E-02 -0.92566E-03 1881 0.823E-02 0.605E-02
Total vdW correction in eV: 221.6360501
DAV: 7 -0.241515502553E+04 0.17204E-04 -0.58864E-04 1791 0.293E-02 0.346E-02
Total vdW correction in eV: 221.6359172
DAV: 8 -0.241515500642E+04 0.19113E-04 -0.92572E-05 2043 0.125E-02 0.186E-02
Total vdW correction in eV: 221.6358224
DAV: 9 -0.241515500108E+04 0.53363E-05 -0.18440E-05 1287 0.655E-03
Total vdW correction in eV: 221.6360990
Total vdW correction in eV: 221.6358201
27 F= -.24151550E+04 E0= -.24151511E+04 d E =-.239061E+01
curvature: -0.84 expect dE=-0.911E+01 dE for cont linesearch -0.237E-05
trial: gam= 0.85492 g(F)= 0.109E+02 g(S)= 0.000E+00 ort =-0.130E-01 (trialstep = 0.326E+00)
search vector abs. value= 0.547E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.8391454
DAV: 1 -0.241600730532E+04 -0.85230E+00 -0.55566E+02 1728 0.281E+01 0.562E+00
Total vdW correction in eV: 221.8301010
DAV: 2 -0.241716957140E+04 -0.11623E+01 -0.15428E+01 1953 0.412E+00 0.388E+00
Total vdW correction in eV: 221.8188664
DAV: 3 -0.241710507832E+04 0.64493E-01 -0.93372E-01 2007 0.117E+00 0.307E+00
Total vdW correction in eV: 221.8160249
DAV: 4 -0.241706688885E+04 0.38189E-01 -0.81835E-01 1980 0.888E-01 0.265E+00
Total vdW correction in eV: 221.7950513
DAV: 5 -0.241704660746E+04 0.20281E-01 -0.78600E-01 1899 0.846E-01 0.162E+00
Total vdW correction in eV: 221.7928797
DAV: 6 -0.241701514791E+04 0.31460E-01 -0.35613E-01 1899 0.526E-01 0.558E-01
Total vdW correction in eV: 221.7762185
DAV: 7 -0.241701444661E+04 0.70130E-03 -0.30714E-02 1881 0.226E-01 0.285E-01
Total vdW correction in eV: 221.7718718
DAV: 8 -0.241701361069E+04 0.83592E-03 -0.59424E-03 1998 0.116E-01 0.194E-01
Total vdW correction in eV: 221.7687597
DAV: 9 -0.241701316012E+04 0.45057E-03 -0.20050E-03 1854 0.804E-02 0.120E-01
Total vdW correction in eV: 221.7669712
DAV: 10 -0.241701282474E+04 0.33538E-03 -0.90115E-04 1917 0.471E-02 0.472E-02
Total vdW correction in eV: 221.7654048
DAV: 11 -0.241701273433E+04 0.90410E-04 -0.26289E-04 1944 0.210E-02 0.206E-02
Total vdW correction in eV: 221.7649413
DAV: 12 -0.241701270230E+04 0.32032E-04 -0.40895E-05 1764 0.972E-03 0.102E-02
Total vdW correction in eV: 221.7645221
DAV: 13 -0.241701268443E+04 0.17873E-04 -0.25864E-05 1476 0.677E-03 0.504E-03
Total vdW correction in eV: 221.7643822
DAV: 14 -0.241701267871E+04 0.57187E-05 -0.60474E-06 1377 0.336E-03
Total vdW correction in eV: 221.7642086
Total vdW correction in eV: 221.7642483
28 F= -.24170127E+04 E0= -.24170102E+04 d E =-.185768E+01
trial-energy change: -1.857678 1 .order -1.902545 -3.547433 -0.257657
step: 0.3540(harm= 0.3515) dis= 0.07582 next Energy= -2417.023724 (dE=-0.187E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.7808245
DAV: 1 -0.241701669559E+04 -0.40112E-02 -0.41103E+00 1728 0.242E+00 0.457E-01
Total vdW correction in eV: 221.7806470
DAV: 2 -0.241702546476E+04 -0.87692E-02 -0.99089E-02 1773 0.342E-01 0.348E-01
Total vdW correction in eV: 221.7784750
DAV: 3 -0.241702505826E+04 0.40650E-03 -0.51761E-03 1818 0.106E-01 0.292E-01
Total vdW correction in eV: 221.7777526
DAV: 4 -0.241702443566E+04 0.62260E-03 -0.24606E-03 1782 0.723E-02 0.207E-01
Total vdW correction in eV: 221.7764342
DAV: 5 -0.241702388497E+04 0.55069E-03 -0.14790E-03 1764 0.654E-02 0.106E-01
Total vdW correction in eV: 221.7754070
DAV: 6 -0.241702369962E+04 0.18534E-03 -0.53410E-04 1827 0.416E-02 0.482E-02
Total vdW correction in eV: 221.7747983
DAV: 7 -0.241702366048E+04 0.39137E-04 -0.14237E-04 1791 0.188E-02 0.260E-02
Total vdW correction in eV: 221.7744602
DAV: 8 -0.241702364778E+04 0.12700E-04 -0.36686E-05 1737 0.933E-03 0.121E-02
Total vdW correction in eV: 221.7742452
DAV: 9 -0.241702364403E+04 0.37496E-05 -0.14453E-05 1206 0.522E-03
Total vdW correction in eV: 221.7740656
Total vdW correction in eV: 221.7741242
29 F= -.24170236E+04 E0= -.24170211E+04 d E =-.186864E+01
curvature: -0.88 expect dE=-0.745E+01 dE for cont linesearch -0.532E-06
trial: gam= 0.78163 g(F)= 0.852E+01 g(S)= 0.000E+00 ort =-0.577E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.419E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 221.9479537
DAV: 1 -0.241802564836E+04 -0.10020E+01 -0.42084E+02 1728 0.245E+01 0.462E+00
Total vdW correction in eV: 221.9935957
DAV: 2 -0.241886981102E+04 -0.84416E+00 -0.10133E+01 1926 0.334E+00 0.321E+00
Total vdW correction in eV: 222.0116128
DAV: 3 -0.241880353779E+04 0.66273E-01 -0.28535E-01 2034 0.746E-01 0.198E+00
Total vdW correction in eV: 221.9976182
DAV: 4 -0.241879975502E+04 0.37828E-02 -0.15217E-01 1890 0.601E-01 0.919E-01
Total vdW correction in eV: 221.9968297
DAV: 5 -0.241879555861E+04 0.41964E-02 -0.59531E-02 1962 0.388E-01 0.665E-01
Total vdW correction in eV: 221.9982358
DAV: 6 -0.241879255144E+04 0.30072E-02 -0.20448E-02 1872 0.211E-01 0.452E-01
Total vdW correction in eV: 221.9968398
DAV: 7 -0.241879000142E+04 0.25500E-02 -0.54107E-03 1791 0.125E-01 0.191E-01
Total vdW correction in eV: 221.9963409
DAV: 8 -0.241878942015E+04 0.58127E-03 -0.20221E-03 1890 0.729E-02 0.109E-01
Total vdW correction in eV: 221.9969608
DAV: 9 -0.241878918649E+04 0.23366E-03 -0.73928E-04 1917 0.441E-02 0.543E-02
Total vdW correction in eV: 221.9978142
DAV: 10 -0.241878907397E+04 0.11252E-03 -0.24732E-04 1890 0.242E-02 0.212E-02
Total vdW correction in eV: 221.9989066
DAV: 11 -0.241878902472E+04 0.49250E-04 -0.86981E-05 1989 0.118E-02 0.116E-02
Total vdW correction in eV: 221.9996833
DAV: 12 -0.241878900221E+04 0.22505E-04 -0.13801E-05 1323 0.612E-03 0.569E-03
Total vdW correction in eV: 222.0006419
DAV: 13 -0.241878898229E+04 0.19927E-04 -0.14105E-05 1377 0.521E-03 0.397E-03
Total vdW correction in eV: 222.0011085
DAV: 14 -0.241878897582E+04 0.64709E-05 -0.43132E-06 1305 0.315E-03
Total vdW correction in eV: 222.0024148
Total vdW correction in eV: 222.0015313
30 F= -.24187890E+04 E0= -.24187885E+04 d E =-.176533E+01
trial-energy change: -1.765332 1 .order -1.745783 -2.822619 -0.668947
step: 0.4278(harm= 0.4346) dis= 0.07500 next Energy= -2418.886523 (dE=-0.186E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.0493414
DAV: 1 -0.241882354094E+04 -0.34559E-01 -0.35570E+01 1728 0.714E+00 0.130E+00
Total vdW correction in eV: 222.0650668
DAV: 2 -0.241889449327E+04 -0.70952E-01 -0.84445E-01 1845 0.966E-01 0.934E-01
Total vdW correction in eV: 222.0668221
DAV: 3 -0.241888857596E+04 0.59173E-02 -0.24208E-02 1908 0.220E-01 0.574E-01
Total vdW correction in eV: 222.0629159
DAV: 4 -0.241888930318E+04 -0.72723E-03 -0.15752E-02 1836 0.195E-01 0.475E-01
Total vdW correction in eV: 222.0620852
DAV: 5 -0.241888690999E+04 0.23932E-02 -0.93204E-03 1935 0.141E-01 0.253E-01
Total vdW correction in eV: 222.0626154
DAV: 6 -0.241888613806E+04 0.77194E-03 -0.18752E-03 1773 0.732E-02 0.105E-01
Total vdW correction in eV: 222.0623655
DAV: 7 -0.241888595689E+04 0.18117E-03 -0.60872E-04 1764 0.393E-02 0.542E-02
Total vdW correction in eV: 222.0624476
DAV: 8 -0.241888590560E+04 0.51284E-04 -0.19274E-04 1944 0.211E-02 0.313E-02
Total vdW correction in eV: 222.0627267
DAV: 9 -0.241888588478E+04 0.20822E-04 -0.60868E-05 1818 0.127E-02 0.165E-02
Total vdW correction in eV: 222.0630209
DAV: 10 -0.241888587234E+04 0.12443E-04 -0.19227E-05 1332 0.742E-03 0.631E-03
Total vdW correction in eV: 222.0633833
DAV: 11 -0.241888586674E+04 0.55957E-05 -0.89304E-06 1260 0.388E-03
Total vdW correction in eV: 222.0648192
Total vdW correction in eV: 222.0636649
31 F= -.24188859E+04 E0= -.24188857E+04 d E =-.186222E+01
curvature: -1.07 expect dE=-0.100E+02 dE for cont linesearch -0.785E-05
trial: gam= 1.10214 g(F)= 0.942E+01 g(S)= 0.000E+00 ort =-0.176E-01 (trialstep = 0.244E+00)
search vector abs. value= 0.603E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.2246668
DAV: 1 -0.241979502133E+04 -0.90915E+00 -0.32419E+02 1728 0.216E+01 0.414E+00
Total vdW correction in eV: 222.2544804
DAV: 2 -0.242043727977E+04 -0.64226E+00 -0.77887E+00 1944 0.297E+00 0.299E+00
Total vdW correction in eV: 222.2598119
DAV: 3 -0.242042699682E+04 0.10283E-01 -0.34374E-01 2043 0.842E-01 0.250E+00
Total vdW correction in eV: 222.2654116
DAV: 4 -0.242037071048E+04 0.56286E-01 -0.13487E-01 1908 0.627E-01 0.154E+00
Total vdW correction in eV: 222.2551118
DAV: 5 -0.242036369353E+04 0.70170E-02 -0.10410E-01 1872 0.448E-01 0.554E-01
Total vdW correction in eV: 222.2495802
DAV: 6 -0.242036193674E+04 0.17568E-02 -0.24615E-02 2007 0.250E-01 0.305E-01
Total vdW correction in eV: 222.2466211
DAV: 7 -0.242036051297E+04 0.14238E-02 -0.52014E-03 1809 0.111E-01 0.144E-01
Total vdW correction in eV: 222.2446804
DAV: 8 -0.242036023862E+04 0.27435E-03 -0.18973E-03 2007 0.575E-02 0.713E-02
Total vdW correction in eV: 222.2442569
DAV: 9 -0.242036017598E+04 0.62645E-04 -0.39658E-04 1845 0.298E-02 0.277E-02
Total vdW correction in eV: 222.2443890
DAV: 10 -0.242036015487E+04 0.21105E-04 -0.10439E-04 1998 0.140E-02 0.127E-02
Total vdW correction in eV: 222.2443788
DAV: 11 -0.242036014606E+04 0.88093E-05 -0.14406E-05 1287 0.624E-03
Total vdW correction in eV: 222.2449217
Total vdW correction in eV: 222.2444792
32 F= -.24203601E+04 E0= -.24203654E+04 d E =-.147428E+01
trial-energy change: -1.474279 1 .order -1.475866 -2.293387 -0.658344
step: 0.3421(harm= 0.3421) dis= 0.07208 next Energy= -2420.494273 (dE=-0.161E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.3066970
DAV: 1 -0.242040470325E+04 -0.44548E-01 -0.52644E+01 1728 0.869E+00 0.164E+00
Total vdW correction in eV: 222.3208102
DAV: 2 -0.242050716992E+04 -0.10247E+00 -0.12253E+00 1872 0.118E+00 0.120E+00
Total vdW correction in eV: 222.3202399
DAV: 3 -0.242050672581E+04 0.44411E-03 -0.50004E-02 1971 0.348E-01 0.108E+00
Total vdW correction in eV: 222.3212125
DAV: 4 -0.242049562787E+04 0.11098E-01 -0.23647E-02 1854 0.261E-01 0.594E-01
Total vdW correction in eV: 222.3166227
DAV: 5 -0.242049371255E+04 0.19153E-02 -0.16274E-02 1836 0.188E-01 0.215E-01
Total vdW correction in eV: 222.3147985
DAV: 6 -0.242049320616E+04 0.50639E-03 -0.38745E-03 2025 0.988E-02 0.113E-01
Total vdW correction in eV: 222.3138388
DAV: 7 -0.242049299218E+04 0.21398E-03 -0.78954E-04 1818 0.418E-02 0.574E-02
Total vdW correction in eV: 222.3132312
DAV: 8 -0.242049293947E+04 0.52705E-04 -0.29623E-04 1917 0.232E-02 0.273E-02
Total vdW correction in eV: 222.3131869
DAV: 9 -0.242049292846E+04 0.11015E-04 -0.66400E-05 1899 0.117E-02 0.109E-02
Total vdW correction in eV: 222.3132225
DAV: 10 -0.242049292409E+04 0.43720E-05 -0.12868E-05 1287 0.538E-03
Total vdW correction in eV: 222.3136559
Total vdW correction in eV: 222.3132872
33 F= -.24204929E+04 E0= -.24205000E+04 d E =-.160706E+01
curvature: -1.10 expect dE=-0.887E+01 dE for cont linesearch -0.491E-07
trial: gam= 0.84973 g(F)= 0.809E+01 g(S)= 0.000E+00 ort = 0.164E-02 (trialstep = 0.264E+00)
search vector abs. value= 0.516E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.4916716
DAV: 1 -0.242141929517E+04 -0.92637E+00 -0.30603E+02 1728 0.210E+01 0.408E+00
Total vdW correction in eV: 222.4961919
DAV: 2 -0.242200359996E+04 -0.58430E+00 -0.71568E+00 1935 0.289E+00 0.285E+00
Total vdW correction in eV: 222.4997225
DAV: 3 -0.242197018137E+04 0.33419E-01 -0.26757E-01 2016 0.763E-01 0.214E+00
Total vdW correction in eV: 222.4899414
DAV: 4 -0.242197835690E+04 -0.81755E-02 -0.21391E-01 1971 0.609E-01 0.186E+00
Total vdW correction in eV: 222.4844143
DAV: 5 -0.242194450913E+04 0.33848E-01 -0.10570E-01 1926 0.492E-01 0.659E-01
Total vdW correction in eV: 222.4752828
DAV: 6 -0.242193998367E+04 0.45255E-02 -0.26350E-02 1935 0.273E-01 0.244E-01
Total vdW correction in eV: 222.4694467
DAV: 7 -0.242193975697E+04 0.22670E-03 -0.76815E-03 1935 0.123E-01 0.149E-01
Total vdW correction in eV: 222.4674836
DAV: 8 -0.242193948724E+04 0.26973E-03 -0.16405E-03 1926 0.583E-02 0.830E-02
Total vdW correction in eV: 222.4651153
DAV: 9 -0.242193938467E+04 0.10257E-03 -0.49768E-04 1935 0.294E-02 0.375E-02
Total vdW correction in eV: 222.4637414
DAV: 10 -0.242193936550E+04 0.19175E-04 -0.12648E-04 1953 0.155E-02 0.138E-02
Total vdW correction in eV: 222.4631274
DAV: 11 -0.242193935983E+04 0.56636E-05 -0.17234E-05 1395 0.640E-03
Total vdW correction in eV: 222.4613393
Total vdW correction in eV: 222.4625895
34 F= -.24219394E+04 E0= -.24219452E+04 d E =-.144644E+01
trial-energy change: -1.446436 1 .order -1.448502 -2.131817 -0.765187
step: 0.4111(harm= 0.4111) dis= 0.07957 next Energy= -2422.155643 (dE=-0.166E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.5580604
DAV: 1 -0.242199539854E+04 -0.56033E-01 -0.95981E+01 1728 0.117E+01 0.224E+00
Total vdW correction in eV: 222.5621981
DAV: 2 -0.242217612526E+04 -0.18073E+00 -0.22023E+00 1881 0.160E+00 0.157E+00
Total vdW correction in eV: 222.5606430
DAV: 3 -0.242216470528E+04 0.11420E-01 -0.72832E-02 1980 0.424E-01 0.113E+00
Total vdW correction in eV: 222.5536992
DAV: 4 -0.242216912568E+04 -0.44204E-02 -0.45934E-02 1899 0.343E-01 0.107E+00
Total vdW correction in eV: 222.5512491
DAV: 5 -0.242215857424E+04 0.10551E-01 -0.28880E-02 1899 0.289E-01 0.475E-01
Total vdW correction in eV: 222.5455093
DAV: 6 -0.242215552352E+04 0.30507E-02 -0.97117E-03 1881 0.170E-01 0.143E-01
Total vdW correction in eV: 222.5428834
DAV: 7 -0.242215532475E+04 0.19877E-03 -0.27130E-03 1944 0.708E-02 0.849E-02
Total vdW correction in eV: 222.5414988
DAV: 8 -0.242215522460E+04 0.10015E-03 -0.48176E-04 1917 0.325E-02 0.468E-02
Total vdW correction in eV: 222.5403973
DAV: 9 -0.242215518982E+04 0.34776E-04 -0.16121E-04 1917 0.172E-02 0.210E-02
Total vdW correction in eV: 222.5395826
DAV: 10 -0.242215518174E+04 0.80788E-05 -0.41375E-05 1773 0.889E-03
Total vdW correction in eV: 222.5381485
Total vdW correction in eV: 222.5392234
35 F= -.24221552E+04 E0= -.24221593E+04 d E =-.166226E+01
curvature: -1.31 expect dE=-0.103E+02 dE for cont linesearch -0.148E-04
trial: gam= 0.96285 g(F)= 0.786E+01 g(S)= 0.000E+00 ort = 0.241E-01 (trialstep = 0.271E+00)
search vector abs. value= 0.558E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.7264102
DAV: 1 -0.242309474085E+04 -0.93955E+00 -0.33631E+02 1728 0.220E+01 0.422E+00
Total vdW correction in eV: 222.7557937
DAV: 2 -0.242370178711E+04 -0.60705E+00 -0.74857E+00 1881 0.293E+00 0.286E+00
Total vdW correction in eV: 222.7626999
DAV: 3 -0.242365686392E+04 0.44923E-01 -0.22445E-01 2025 0.700E-01 0.180E+00
Total vdW correction in eV: 222.7560713
DAV: 4 -0.242370663965E+04 -0.49776E-01 -0.67941E-01 1899 0.639E-01 0.220E+00
Total vdW correction in eV: 222.7512452
DAV: 5 -0.242365273967E+04 0.53900E-01 -0.65638E-01 1926 0.510E-01 0.733E-01
Total vdW correction in eV: 222.7459688
DAV: 6 -0.242364838966E+04 0.43500E-02 -0.20643E-02 1890 0.252E-01 0.313E-01
Total vdW correction in eV: 222.7438600
DAV: 7 -0.242364719565E+04 0.11940E-02 -0.68080E-03 1926 0.127E-01 0.149E-01
Total vdW correction in eV: 222.7430390
DAV: 8 -0.242364694798E+04 0.24767E-03 -0.21842E-03 1890 0.576E-02 0.773E-02
Total vdW correction in eV: 222.7427006
DAV: 9 -0.242364684525E+04 0.10273E-03 -0.34264E-04 1971 0.295E-02 0.296E-02
Total vdW correction in eV: 222.7431949
DAV: 10 -0.242364681464E+04 0.30617E-04 -0.98567E-05 1926 0.142E-02 0.137E-02
Total vdW correction in eV: 222.7435932
DAV: 11 -0.242364680092E+04 0.13721E-04 -0.16364E-05 1368 0.745E-03 0.681E-03
Total vdW correction in eV: 222.7440270
DAV: 12 -0.242364679251E+04 0.84117E-05 -0.11136E-05 1296 0.542E-03
Total vdW correction in eV: 222.7454612
Total vdW correction in eV: 222.7442579
36 F= -.24236468E+04 E0= -.24236516E+04 d E =-.149161E+01
trial-energy change: -1.491611 1 .order -1.482228 -2.137881 -0.826575
step: 0.4314(harm= 0.4423) dis= 0.09261 next Energy= -2423.892587 (dE=-0.174E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 222.8495115
DAV: 1 -0.242370219144E+04 -0.55391E-01 -0.11737E+02 1728 0.130E+01 0.246E+00
Total vdW correction in eV: 222.8695241
DAV: 2 -0.242391321421E+04 -0.21102E+00 -0.25953E+00 1881 0.173E+00 0.170E+00
Total vdW correction in eV: 222.8702273
DAV: 3 -0.242389693317E+04 0.16281E-01 -0.79134E-02 1953 0.419E-01 0.107E+00
Total vdW correction in eV: 222.8648288
DAV: 4 -0.242391379243E+04 -0.16859E-01 -0.75645E-02 1890 0.384E-01 0.130E+00
Total vdW correction in eV: 222.8614109
DAV: 5 -0.242389384175E+04 0.19951E-01 -0.53065E-02 1863 0.304E-01 0.415E-01
Total vdW correction in eV: 222.8589421
DAV: 6 -0.242389211911E+04 0.17226E-02 -0.72708E-03 1881 0.149E-01 0.182E-01
Total vdW correction in eV: 222.8579937
DAV: 7 -0.242389167839E+04 0.44072E-03 -0.23346E-03 1872 0.738E-02 0.884E-02
Total vdW correction in eV: 222.8578979
DAV: 8 -0.242389158067E+04 0.97716E-04 -0.73122E-04 1980 0.334E-02 0.451E-02
Total vdW correction in eV: 222.8580142
DAV: 9 -0.242389154274E+04 0.37936E-04 -0.12147E-04 1926 0.176E-02 0.169E-02
Total vdW correction in eV: 222.8584083
DAV: 10 -0.242389152986E+04 0.12875E-04 -0.31884E-05 1728 0.827E-03 0.764E-03
Total vdW correction in eV: 222.8587836
DAV: 11 -0.242389152367E+04 0.61931E-05 -0.65719E-06 1269 0.433E-03
Total vdW correction in eV: 222.8602198
Total vdW correction in eV: 222.8591180
37 F= -.24238915E+04 E0= -.24238966E+04 d E =-.173634E+01
curvature: -1.56 expect dE=-0.124E+02 dE for cont linesearch -0.964E-05
trial: gam= 1.01440 g(F)= 0.793E+01 g(S)= 0.000E+00 ort =-0.186E-01 (trialstep = 0.259E+00)
search vector abs. value= 0.653E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.0440100
DAV: 1 -0.242463259579E+04 -0.74107E+00 -0.36678E+02 1728 0.230E+01 0.444E+00
Total vdW correction in eV: 223.0553657
DAV: 2 -0.242532097802E+04 -0.68838E+00 -0.84614E+00 1908 0.307E+00 0.297E+00
Total vdW correction in eV: 223.0623192
DAV: 3 -0.242527747917E+04 0.43499E-01 -0.25208E-01 2034 0.748E-01 0.198E+00
Total vdW correction in eV: 223.0583348
DAV: 4 -0.242533121607E+04 -0.53737E-01 -0.97596E-01 1971 0.689E-01 0.247E+00
Total vdW correction in eV: 223.0497437
DAV: 5 -0.242526095463E+04 0.70261E-01 -0.83030E-01 1854 0.562E-01 0.586E-01
Total vdW correction in eV: 223.0423597
DAV: 6 -0.242526255289E+04 -0.15983E-02 -0.28054E-02 1917 0.254E-01 0.339E-01
Total vdW correction in eV: 223.0400898
DAV: 7 -0.242526097740E+04 0.15755E-02 -0.63278E-03 1926 0.127E-01 0.163E-01
Total vdW correction in eV: 223.0391633
DAV: 8 -0.242526066715E+04 0.31025E-03 -0.21830E-03 1926 0.619E-02 0.866E-02
Total vdW correction in eV: 223.0378623
DAV: 9 -0.242526057489E+04 0.92263E-04 -0.46320E-04 1872 0.322E-02 0.339E-02
Total vdW correction in eV: 223.0377835
DAV: 10 -0.242526055193E+04 0.22959E-04 -0.12381E-04 1989 0.167E-02 0.154E-02
Total vdW correction in eV: 223.0377149
DAV: 11 -0.242526053943E+04 0.12502E-04 -0.22682E-05 1341 0.785E-03 0.843E-03
Total vdW correction in eV: 223.0377489
DAV: 12 -0.242526053103E+04 0.84025E-05 -0.12282E-05 1269 0.645E-03
Total vdW correction in eV: 223.0377872
Total vdW correction in eV: 223.0377468
38 F= -.24252605E+04 E0= -.24252662E+04 d E =-.136901E+01
trial-energy change: -1.369007 1 .order -1.370131 -2.049949 -0.690312
step: 0.3907(harm= 0.3907) dis= 0.09616 next Energy= -2425.436896 (dE=-0.155E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.1276833
DAV: 1 -0.242528136221E+04 -0.20823E-01 -0.94698E+01 1728 0.117E+01 0.222E+00
Total vdW correction in eV: 223.1358332
DAV: 2 -0.242545291040E+04 -0.17155E+00 -0.21041E+00 1881 0.154E+00 0.149E+00
Total vdW correction in eV: 223.1355790
DAV: 3 -0.242544277585E+04 0.10135E-01 -0.64752E-02 1944 0.385E-01 0.102E+00
Total vdW correction in eV: 223.1328542
DAV: 4 -0.242545313032E+04 -0.10354E-01 -0.49918E-02 1863 0.349E-01 0.118E+00
Total vdW correction in eV: 223.1266448
DAV: 5 -0.242543654773E+04 0.16583E-01 -0.33900E-02 1845 0.276E-01 0.257E-01
Total vdW correction in eV: 223.1238652
DAV: 6 -0.242543656079E+04 -0.13059E-04 -0.68328E-03 1926 0.123E-01 0.162E-01
Total vdW correction in eV: 223.1230135
DAV: 7 -0.242543617343E+04 0.38736E-03 -0.13480E-03 1899 0.590E-02 0.789E-02
Total vdW correction in eV: 223.1227159
DAV: 8 -0.242543608763E+04 0.85801E-04 -0.50859E-04 1899 0.297E-02 0.406E-02
Total vdW correction in eV: 223.1222882
DAV: 9 -0.242543606308E+04 0.24546E-04 -0.10318E-04 1845 0.156E-02 0.152E-02
Total vdW correction in eV: 223.1222991
DAV: 10 -0.242543605533E+04 0.77565E-05 -0.25345E-05 1494 0.862E-03
Total vdW correction in eV: 223.1224597
Total vdW correction in eV: 223.1223081
39 F= -.24254361E+04 E0= -.24254407E+04 d E =-.154453E+01
curvature: -1.61 expect dE=-0.122E+02 dE for cont linesearch -0.148E-05
trial: gam= 0.94591 g(F)= 0.759E+01 g(S)= 0.000E+00 ort = 0.773E-02 (trialstep = 0.282E+00)
search vector abs. value= 0.660E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.3174942
DAV: 1 -0.242608567688E+04 -0.64961E+00 -0.44065E+02 1728 0.252E+01 0.489E+00
Total vdW correction in eV: 223.3012705
DAV: 2 -0.242693709164E+04 -0.85141E+00 -0.10293E+01 1926 0.340E+00 0.342E+00
Total vdW correction in eV: 223.2999582
DAV: 3 -0.242692699334E+04 0.10098E-01 -0.76482E-01 2061 0.940E-01 0.273E+00
Total vdW correction in eV: 223.3001073
DAV: 4 -0.242686751238E+04 0.59481E-01 -0.40079E-01 1917 0.707E-01 0.181E+00
Total vdW correction in eV: 223.2796950
DAV: 5 -0.242685700251E+04 0.10510E-01 -0.12629E-01 1917 0.513E-01 0.584E-01
Total vdW correction in eV: 223.2685345
DAV: 6 -0.242685551097E+04 0.14915E-02 -0.28502E-02 1962 0.262E-01 0.291E-01
Total vdW correction in eV: 223.2641284
DAV: 7 -0.242685449905E+04 0.10119E-02 -0.57714E-03 1836 0.122E-01 0.164E-01
Total vdW correction in eV: 223.2607630
DAV: 8 -0.242685408475E+04 0.41430E-03 -0.21624E-03 1908 0.628E-02 0.850E-02
Total vdW correction in eV: 223.2585859
DAV: 9 -0.242685397254E+04 0.11221E-03 -0.48441E-04 1935 0.313E-02 0.362E-02
Total vdW correction in eV: 223.2574810
DAV: 10 -0.242685393842E+04 0.34111E-04 -0.17764E-04 1908 0.192E-02 0.168E-02
Total vdW correction in eV: 223.2569679
DAV: 11 -0.242685392543E+04 0.12996E-04 -0.24502E-05 1476 0.850E-03 0.895E-03
Total vdW correction in eV: 223.2566738
DAV: 12 -0.242685391849E+04 0.69409E-05 -0.16861E-05 1359 0.591E-03
Total vdW correction in eV: 223.2557914
Total vdW correction in eV: 223.2563771
40 F= -.24268539E+04 E0= -.24268571E+04 d E =-.141786E+01
trial-energy change: -1.417863 1 .order -1.427548 -2.144112 -0.710984
step: 0.4316(harm= 0.4223) dis= 0.10835 next Energy= -2427.040504 (dE=-0.160E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.3547391
DAV: 1 -0.242683232078E+04 0.21605E-01 -0.12330E+02 1728 0.134E+01 0.254E+00
Total vdW correction in eV: 223.3492899
DAV: 2 -0.242706205517E+04 -0.22973E+00 -0.27752E+00 1908 0.177E+00 0.176E+00
Total vdW correction in eV: 223.3446347
DAV: 3 -0.242706229870E+04 -0.24353E-03 -0.10817E-01 1980 0.478E-01 0.151E+00
Total vdW correction in eV: 223.3439954
DAV: 4 -0.242704609893E+04 0.16200E-01 -0.56035E-02 1872 0.374E-01 0.100E+00
Total vdW correction in eV: 223.3302911
DAV: 5 -0.242704069914E+04 0.53998E-02 -0.34731E-02 1872 0.276E-01 0.278E-01
Total vdW correction in eV: 223.3252613
DAV: 6 -0.242704006990E+04 0.62924E-03 -0.78263E-03 1998 0.140E-01 0.155E-01
Total vdW correction in eV: 223.3232979
DAV: 7 -0.242703964972E+04 0.42018E-03 -0.15668E-03 1782 0.636E-02 0.822E-02
Total vdW correction in eV: 223.3219427
DAV: 8 -0.242703953726E+04 0.11246E-03 -0.66808E-04 1899 0.334E-02 0.423E-02
Total vdW correction in eV: 223.3211586
DAV: 9 -0.242703950684E+04 0.30423E-04 -0.10899E-04 2016 0.167E-02 0.199E-02
Total vdW correction in eV: 223.3205927
DAV: 10 -0.242703949398E+04 0.12859E-04 -0.54158E-05 1818 0.106E-02 0.972E-03
Total vdW correction in eV: 223.3204115
DAV: 11 -0.242703948928E+04 0.46959E-05 -0.77222E-06 1341 0.470E-03
Total vdW correction in eV: 223.3197715
Total vdW correction in eV: 223.3202126
41 F= -.24270395E+04 E0= -.24270399E+04 d E =-.160343E+01
curvature: -1.83 expect dE=-0.139E+02 dE for cont linesearch -0.605E-05
trial: gam= 0.99883 g(F)= 0.759E+01 g(S)= 0.000E+00 ort =-0.148E-01 (trialstep = 0.281E+00)
search vector abs. value= 0.734E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.4898993
DAV: 1 -0.242768074448E+04 -0.64125E+00 -0.47307E+02 1728 0.261E+01 0.508E+00
Total vdW correction in eV: 223.4997445
DAV: 2 -0.242859745501E+04 -0.91671E+00 -0.11482E+01 1926 0.351E+00 0.419E+00
Total vdW correction in eV: 223.5065373
DAV: 3 -0.242856993069E+04 0.27524E-01 -0.31092E+00 2043 0.119E+00 0.317E+00
Total vdW correction in eV: 223.5065104
DAV: 4 -0.242845153931E+04 0.11839E+00 -0.20741E-01 1890 0.702E-01 0.161E+00
Total vdW correction in eV: 223.4850012
DAV: 5 -0.242846305131E+04 -0.11512E-01 -0.12950E-01 1980 0.607E-01 0.961E-01
Total vdW correction in eV: 223.4810377
DAV: 6 -0.242845387658E+04 0.91747E-02 -0.45456E-02 1926 0.346E-01 0.346E-01
Total vdW correction in eV: 223.4756926
DAV: 7 -0.242845267636E+04 0.12002E-02 -0.88038E-03 1863 0.134E-01 0.225E-01
Total vdW correction in eV: 223.4747992
DAV: 8 -0.242845187172E+04 0.80463E-03 -0.27285E-03 1980 0.839E-02 0.934E-02
Total vdW correction in eV: 223.4744080
DAV: 9 -0.242845174699E+04 0.12473E-03 -0.74322E-04 1872 0.408E-02 0.541E-02
Total vdW correction in eV: 223.4744756
DAV: 10 -0.242845168199E+04 0.64996E-04 -0.20983E-04 1962 0.226E-02 0.212E-02
Total vdW correction in eV: 223.4750319
DAV: 11 -0.242845165277E+04 0.29220E-04 -0.59301E-05 1926 0.114E-02 0.108E-02
Total vdW correction in eV: 223.4754463
DAV: 12 -0.242845163697E+04 0.15805E-04 -0.10095E-05 1323 0.624E-03 0.629E-03
Total vdW correction in eV: 223.4760302
DAV: 13 -0.242845162362E+04 0.13349E-04 -0.69580E-06 1332 0.559E-03 0.332E-03
Total vdW correction in eV: 223.4764199
DAV: 14 -0.242845161759E+04 0.60315E-05 -0.39834E-06 1314 0.413E-03
Total vdW correction in eV: 223.4774523
Total vdW correction in eV: 223.4768239
42 F= -.24284516E+04 E0= -.24284527E+04 d E =-.141213E+01
trial-energy change: -1.412128 1 .order -1.406182 -2.126623 -0.685742
step: 0.4096(harm= 0.4142) dis= 0.10622 next Energy= -2428.609682 (dE=-0.157E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.5499897
DAV: 1 -0.242845225232E+04 -0.62870E-03 -0.10005E+02 1728 0.120E+01 0.230E+00
Total vdW correction in eV: 223.5588314
DAV: 2 -0.242864677084E+04 -0.19452E+00 -0.22116E+00 1881 0.161E+00 0.202E+00
Total vdW correction in eV: 223.5590319
DAV: 3 -0.242863703097E+04 0.97399E-02 -0.17749E-01 2007 0.551E-01 0.161E+00
Total vdW correction in eV: 223.5559061
DAV: 4 -0.242861054772E+04 0.26483E-01 -0.42285E-02 1836 0.339E-01 0.734E-01
Total vdW correction in eV: 223.5440120
DAV: 5 -0.242861072283E+04 -0.17511E-03 -0.28177E-02 1971 0.268E-01 0.307E-01
Total vdW correction in eV: 223.5421843
DAV: 6 -0.242860979056E+04 0.93227E-03 -0.66770E-03 1881 0.139E-01 0.154E-01
Total vdW correction in eV: 223.5406429
DAV: 7 -0.242860943522E+04 0.35533E-03 -0.15398E-03 1827 0.593E-02 0.859E-02
Total vdW correction in eV: 223.5407815
DAV: 8 -0.242860933648E+04 0.98748E-04 -0.50252E-04 2016 0.329E-02 0.470E-02
Total vdW correction in eV: 223.5408773
DAV: 9 -0.242860929720E+04 0.39272E-04 -0.12419E-04 1836 0.165E-02 0.198E-02
Total vdW correction in eV: 223.5411122
DAV: 10 -0.242860928551E+04 0.11692E-04 -0.44584E-05 1872 0.963E-03 0.808E-03
Total vdW correction in eV: 223.5414428
DAV: 11 -0.242860928078E+04 0.47279E-05 -0.73047E-06 1314 0.422E-03
Total vdW correction in eV: 223.5430232
Total vdW correction in eV: 223.5417057
43 F= -.24286093E+04 E0= -.24286110E+04 d E =-.156979E+01
curvature: -2.00 expect dE=-0.130E+02 dE for cont linesearch -0.104E-05
trial: gam= 0.83667 g(F)= 0.650E+01 g(S)= 0.000E+00 ort =-0.617E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.579E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.6804355
DAV: 1 -0.242906826947E+04 -0.45898E+00 -0.44212E+02 1728 0.252E+01 0.498E+00
Total vdW correction in eV: 223.6781315
DAV: 2 -0.242987478904E+04 -0.80652E+00 -0.10136E+01 1944 0.340E+00 0.336E+00
Total vdW correction in eV: 223.6887899
DAV: 3 -0.242981889208E+04 0.55897E-01 -0.33080E-01 2016 0.843E-01 0.220E+00
Total vdW correction in eV: 223.6701593
DAV: 4 -0.242986835195E+04 -0.49460E-01 -0.46371E-01 1962 0.737E-01 0.194E+00
Total vdW correction in eV: 223.6644780
DAV: 5 -0.242980235857E+04 0.65993E-01 -0.21611E-01 1899 0.520E-01 0.509E-01
Total vdW correction in eV: 223.6587207
DAV: 6 -0.242980301835E+04 -0.65978E-03 -0.27329E-02 1971 0.245E-01 0.279E-01
Total vdW correction in eV: 223.6583492
DAV: 7 -0.242980237872E+04 0.63963E-03 -0.70637E-03 1917 0.122E-01 0.155E-01
Total vdW correction in eV: 223.6568863
DAV: 8 -0.242980205066E+04 0.32806E-03 -0.16872E-03 1854 0.552E-02 0.826E-02
Total vdW correction in eV: 223.6564993
DAV: 9 -0.242980194828E+04 0.10238E-03 -0.41056E-04 1989 0.312E-02 0.347E-02
Total vdW correction in eV: 223.6562179
DAV: 10 -0.242980191678E+04 0.31503E-04 -0.10660E-04 1836 0.149E-02 0.141E-02
Total vdW correction in eV: 223.6561900
DAV: 11 -0.242980190338E+04 0.13401E-04 -0.20827E-05 1377 0.750E-03 0.833E-03
Total vdW correction in eV: 223.6561451
DAV: 12 -0.242980189491E+04 0.84665E-05 -0.11646E-05 1206 0.595E-03
Total vdW correction in eV: 223.6560719
Total vdW correction in eV: 223.6561212
44 F= -.24298019E+04 E0= -.24298037E+04 d E =-.119261E+01
trial-energy change: -1.192614 1 .order -1.189963 -1.990346 -0.389580
step: 0.3810(harm= 0.3810) dis= 0.08375 next Energy= -2429.846650 (dE=-0.124E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.6882177
DAV: 1 -0.242980691188E+04 -0.50085E-02 -0.26243E+01 1728 0.614E+00 0.118E+00
Total vdW correction in eV: 223.6898344
DAV: 2 -0.242985389848E+04 -0.46987E-01 -0.57821E-01 1854 0.816E-01 0.808E-01
Total vdW correction in eV: 223.6895141
DAV: 3 -0.242985082373E+04 0.30748E-02 -0.18847E-02 1890 0.205E-01 0.529E-01
Total vdW correction in eV: 223.6841579
DAV: 4 -0.242985388292E+04 -0.30592E-02 -0.10247E-02 1863 0.183E-01 0.590E-01
Total vdW correction in eV: 223.6824357
DAV: 5 -0.242984874529E+04 0.51376E-02 -0.59557E-03 1773 0.143E-01 0.135E-01
Total vdW correction in eV: 223.6813630
DAV: 6 -0.242984853645E+04 0.20884E-03 -0.17451E-03 1845 0.636E-02 0.695E-02
Total vdW correction in eV: 223.6816119
DAV: 7 -0.242984847549E+04 0.60951E-04 -0.41664E-04 1980 0.309E-02 0.391E-02
Total vdW correction in eV: 223.6815672
DAV: 8 -0.242984844184E+04 0.33652E-04 -0.11013E-04 1836 0.159E-02 0.217E-02
Total vdW correction in eV: 223.6816220
DAV: 9 -0.242984842624E+04 0.15598E-04 -0.30866E-05 1611 0.110E-02 0.101E-02
Total vdW correction in eV: 223.6815776
DAV: 10 -0.242984841715E+04 0.90960E-05 -0.12494E-05 1224 0.866E-03
Total vdW correction in eV: 223.6815199
Total vdW correction in eV: 223.6816096
45 F= -.24298484E+04 E0= -.24298491E+04 d E =-.123914E+01
curvature: -1.70 expect dE=-0.112E+02 dE for cont linesearch -0.169E-04
trial: gam= 1.00487 g(F)= 0.658E+01 g(S)= 0.000E+00 ort =-0.240E-01 (trialstep = 0.286E+00)
search vector abs. value= 0.650E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.8263497
DAV: 1 -0.243027081121E+04 -0.42238E+00 -0.44009E+02 1728 0.251E+01 0.482E+00
Total vdW correction in eV: 223.8058314
DAV: 2 -0.243106210470E+04 -0.79129E+00 -0.97760E+00 1953 0.331E+00 0.322E+00
Total vdW correction in eV: 223.8025550
DAV: 3 -0.243103100775E+04 0.31097E-01 -0.44482E-01 2016 0.812E-01 0.230E+00
Total vdW correction in eV: 223.7993863
DAV: 4 -0.243104510857E+04 -0.14101E-01 -0.48327E-01 1980 0.687E-01 0.232E+00
Total vdW correction in eV: 223.7830500
DAV: 5 -0.243100055377E+04 0.44555E-01 -0.25447E-01 1899 0.571E-01 0.663E-01
Total vdW correction in eV: 223.7734942
DAV: 6 -0.243099758167E+04 0.29721E-02 -0.29265E-02 1971 0.280E-01 0.321E-01
Total vdW correction in eV: 223.7716918
DAV: 7 -0.243099639004E+04 0.11916E-02 -0.68267E-03 1827 0.128E-01 0.158E-01
Total vdW correction in eV: 223.7697296
DAV: 8 -0.243099606071E+04 0.32933E-03 -0.23677E-03 1890 0.640E-02 0.865E-02
Total vdW correction in eV: 223.7681988
DAV: 9 -0.243099595513E+04 0.10558E-03 -0.40396E-04 1908 0.303E-02 0.379E-02
Total vdW correction in eV: 223.7672845
DAV: 10 -0.243099591762E+04 0.37509E-04 -0.15262E-04 1935 0.185E-02 0.162E-02
Total vdW correction in eV: 223.7669351
DAV: 11 -0.243099590466E+04 0.12960E-04 -0.28579E-05 1485 0.872E-03 0.877E-03
Total vdW correction in eV: 223.7666465
DAV: 12 -0.243099589738E+04 0.72780E-05 -0.14285E-05 1305 0.601E-03
Total vdW correction in eV: 223.7656936
Total vdW correction in eV: 223.7664025
46 F= -.24309959E+04 E0= -.24309986E+04 d E =-.114748E+01
trial-energy change: -1.147480 1 .order -1.161399 -1.876568 -0.446230
step: 0.3831(harm= 0.3756) dis= 0.08432 next Energy= -2431.070865 (dE=-0.122E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.8128829
DAV: 1 -0.243099011557E+04 0.57891E-02 -0.50441E+01 1728 0.850E+00 0.159E+00
Total vdW correction in eV: 223.8086302
DAV: 2 -0.243107879041E+04 -0.88675E-01 -0.10784E+00 1863 0.110E+00 0.107E+00
Total vdW correction in eV: 223.8031150
DAV: 3 -0.243107567980E+04 0.31106E-02 -0.32002E-02 1935 0.272E-01 0.785E-01
Total vdW correction in eV: 223.8015952
DAV: 4 -0.243107763591E+04 -0.19561E-02 -0.15649E-02 1926 0.234E-01 0.789E-01
Total vdW correction in eV: 223.7952829
DAV: 5 -0.243107090933E+04 0.67266E-02 -0.10167E-02 1773 0.188E-01 0.174E-01
Total vdW correction in eV: 223.7923217
DAV: 6 -0.243107062575E+04 0.28358E-03 -0.31672E-03 1926 0.890E-02 0.998E-02
Total vdW correction in eV: 223.7919017
DAV: 7 -0.243107046049E+04 0.16525E-03 -0.63498E-04 1791 0.408E-02 0.529E-02
Total vdW correction in eV: 223.7916750
DAV: 8 -0.243107041323E+04 0.47266E-04 -0.25152E-04 1836 0.210E-02 0.276E-02
Total vdW correction in eV: 223.7913192
DAV: 9 -0.243107040154E+04 0.11686E-04 -0.44151E-05 1827 0.107E-02 0.124E-02
Total vdW correction in eV: 223.7910815
DAV: 10 -0.243107039717E+04 0.43770E-05 -0.18497E-05 1251 0.639E-03
Total vdW correction in eV: 223.7905653
Total vdW correction in eV: 223.7909767
47 F= -.24310704E+04 E0= -.24310725E+04 d E =-.122198E+01
curvature: -1.85 expect dE=-0.101E+02 dE for cont linesearch -0.228E-05
trial: gam= 0.82384 g(F)= 0.548E+01 g(S)= 0.000E+00 ort =-0.896E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.496E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 223.9489834
DAV: 1 -0.243158392262E+04 -0.51352E+00 -0.37858E+02 1728 0.232E+01 0.439E+00
Total vdW correction in eV: 223.9739420
DAV: 2 -0.243223705637E+04 -0.65313E+00 -0.79379E+00 1935 0.300E+00 0.306E+00
Total vdW correction in eV: 223.9894235
DAV: 3 -0.243223512984E+04 0.19265E-02 -0.51323E-01 2043 0.832E-01 0.284E+00
Total vdW correction in eV: 223.9870336
DAV: 4 -0.243219072667E+04 0.44403E-01 -0.47484E-01 1944 0.679E-01 0.172E+00
Total vdW correction in eV: 223.9784183
DAV: 5 -0.243217189234E+04 0.18834E-01 -0.10905E-01 1908 0.444E-01 0.568E-01
Total vdW correction in eV: 223.9763106
DAV: 6 -0.243216902678E+04 0.28656E-02 -0.20692E-02 1962 0.231E-01 0.264E-01
Total vdW correction in eV: 223.9751961
DAV: 7 -0.243216846183E+04 0.56495E-03 -0.61694E-03 1809 0.117E-01 0.152E-01
Total vdW correction in eV: 223.9734311
DAV: 8 -0.243216819890E+04 0.26293E-03 -0.15686E-03 1818 0.549E-02 0.824E-02
Total vdW correction in eV: 223.9737009
DAV: 9 -0.243216810833E+04 0.90570E-04 -0.33821E-04 1980 0.287E-02 0.444E-02
Total vdW correction in eV: 223.9738833
DAV: 10 -0.243216806351E+04 0.44819E-04 -0.14405E-04 1908 0.188E-02 0.188E-02
Total vdW correction in eV: 223.9742698
DAV: 11 -0.243216804792E+04 0.15594E-04 -0.32111E-05 1629 0.847E-03 0.972E-03
Total vdW correction in eV: 223.9746901
DAV: 12 -0.243216803877E+04 0.91502E-05 -0.14823E-05 1332 0.561E-03
Total vdW correction in eV: 223.9769655
Total vdW correction in eV: 223.9750809
48 F= -.24321680E+04 E0= -.24321683E+04 d E =-.109764E+01
trial-energy change: -1.097642 1 .order -1.092820 -1.672368 -0.513272
step: 0.4363(harm= 0.4410) dis= 0.08575 next Energy= -2432.278150 (dE=-0.121E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.0398762
DAV: 1 -0.243217320822E+04 -0.51603E-02 -0.69300E+01 1728 0.992E+00 0.185E+00
Total vdW correction in eV: 224.0538121
DAV: 2 -0.243229221304E+04 -0.11900E+00 -0.14367E+00 1863 0.128E+00 0.131E+00
Total vdW correction in eV: 224.0566113
DAV: 3 -0.243229266235E+04 -0.44930E-03 -0.49141E-02 1944 0.359E-01 0.121E+00
Total vdW correction in eV: 224.0539557
DAV: 4 -0.243228376909E+04 0.88933E-02 -0.21335E-02 1872 0.294E-01 0.766E-01
Total vdW correction in eV: 224.0511549
DAV: 5 -0.243227888910E+04 0.48800E-02 -0.17268E-02 1800 0.208E-01 0.234E-01
Total vdW correction in eV: 224.0495721
DAV: 6 -0.243227838046E+04 0.50864E-03 -0.42701E-03 1962 0.107E-01 0.130E-01
Total vdW correction in eV: 224.0498617
DAV: 7 -0.243227814209E+04 0.23837E-03 -0.11328E-03 1800 0.518E-02 0.625E-02
Total vdW correction in eV: 224.0496695
DAV: 8 -0.243227810376E+04 0.38335E-04 -0.40045E-04 1917 0.252E-02 0.341E-02
Total vdW correction in eV: 224.0498894
DAV: 9 -0.243227808717E+04 0.16589E-04 -0.60715E-05 1971 0.132E-02 0.174E-02
Total vdW correction in eV: 224.0501399
DAV: 10 -0.243227807880E+04 0.83725E-05 -0.25051E-05 1395 0.817E-03
Total vdW correction in eV: 224.0519689
Total vdW correction in eV: 224.0504124
49 F= -.24322781E+04 E0= -.24322772E+04 d E =-.120768E+01
curvature: -2.00 expect dE=-0.987E+01 dE for cont linesearch -0.491E-06
trial: gam= 0.90217 g(F)= 0.495E+01 g(S)= 0.000E+00 ort =-0.349E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.453E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.2072335
DAV: 1 -0.243259242075E+04 -0.31433E+00 -0.40501E+02 1728 0.240E+01 0.463E+00
Total vdW correction in eV: 224.2308391
DAV: 2 -0.243330863458E+04 -0.71621E+00 -0.88072E+00 1926 0.315E+00 0.321E+00
Total vdW correction in eV: 224.2357866
DAV: 3 -0.243330724902E+04 0.13856E-02 -0.45268E-01 2061 0.884E-01 0.255E+00
Total vdW correction in eV: 224.2407855
DAV: 4 -0.243325055412E+04 0.56695E-01 -0.20339E-01 1908 0.666E-01 0.166E+00
Total vdW correction in eV: 224.2342315
DAV: 5 -0.243323966540E+04 0.10889E-01 -0.87265E-02 1908 0.456E-01 0.447E-01
Total vdW correction in eV: 224.2286792
DAV: 6 -0.243323875573E+04 0.90968E-03 -0.21154E-02 1926 0.206E-01 0.208E-01
Total vdW correction in eV: 224.2269388
DAV: 7 -0.243323824378E+04 0.51195E-03 -0.40244E-03 1935 0.877E-02 0.112E-01
Total vdW correction in eV: 224.2255586
DAV: 8 -0.243323804589E+04 0.19789E-03 -0.72153E-04 1863 0.410E-02 0.574E-02
Total vdW correction in eV: 224.2254176
DAV: 9 -0.243323797927E+04 0.66616E-04 -0.32625E-04 1908 0.268E-02 0.260E-02
Total vdW correction in eV: 224.2255773
DAV: 10 -0.243323795534E+04 0.23930E-04 -0.61156E-05 1935 0.122E-02 0.140E-02
Total vdW correction in eV: 224.2257988
DAV: 11 -0.243323794397E+04 0.11376E-04 -0.19174E-05 1359 0.752E-03 0.654E-03
Total vdW correction in eV: 224.2260803
DAV: 12 -0.243323793619E+04 0.77733E-05 -0.96293E-06 1224 0.516E-03
Total vdW correction in eV: 224.2269906
Total vdW correction in eV: 224.2262921
50 F= -.24332379E+04 E0= -.24332379E+04 d E =-.959857E+00
trial-energy change: -0.959857 1 .order -0.959401 -1.639589 -0.279212
step: 0.3999(harm= 0.3999) dis= 0.07367 next Energy= -2433.266133 (dE=-0.988E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.2574223
DAV: 1 -0.243323989200E+04 -0.19480E-02 -0.17083E+01 1728 0.493E+00 0.932E-01
Total vdW correction in eV: 224.2640686
DAV: 2 -0.243327047206E+04 -0.30580E-01 -0.36475E-01 1800 0.643E-01 0.658E-01
Total vdW correction in eV: 224.2626557
DAV: 3 -0.243327073044E+04 -0.25838E-03 -0.11846E-02 1908 0.186E-01 0.592E-01
Total vdW correction in eV: 224.2630647
DAV: 4 -0.243326794361E+04 0.27868E-02 -0.50786E-03 1845 0.144E-01 0.363E-01
Total vdW correction in eV: 224.2616949
DAV: 5 -0.243326652792E+04 0.14157E-02 -0.41559E-03 1746 0.101E-01 0.777E-02
Total vdW correction in eV: 224.2607982
DAV: 6 -0.243326651038E+04 0.17542E-04 -0.99966E-04 1980 0.420E-02 0.479E-02
Total vdW correction in eV: 224.2607252
DAV: 7 -0.243326647896E+04 0.31415E-04 -0.16345E-04 1908 0.190E-02 0.254E-02
Total vdW correction in eV: 224.2606403
DAV: 8 -0.243326646937E+04 0.95954E-05 -0.43309E-05 1854 0.894E-03
Total vdW correction in eV: 224.2612911
Total vdW correction in eV: 224.2607014
51 F= -.24332665E+04 E0= -.24332670E+04 d E =-.988391E+00
curvature: -1.83 expect dE=-0.918E+01 dE for cont linesearch -0.131E-05
trial: gam= 1.00843 g(F)= 0.501E+01 g(S)= 0.000E+00 ort =-0.570E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.511E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.3838868
DAV: 1 -0.243363673189E+04 -0.37025E+00 -0.38878E+02 1728 0.235E+01 0.455E+00
Total vdW correction in eV: 224.3950564
DAV: 2 -0.243433285172E+04 -0.69612E+00 -0.82910E+00 1908 0.308E+00 0.349E+00
Total vdW correction in eV: 224.3957321
DAV: 3 -0.243434395075E+04 -0.11099E-01 -0.11915E+00 2115 0.101E+00 0.279E+00
Total vdW correction in eV: 224.3969147
DAV: 4 -0.243423763665E+04 0.10631E+00 -0.20138E-01 1908 0.626E-01 0.137E+00
Total vdW correction in eV: 224.3901035
DAV: 5 -0.243425444566E+04 -0.16809E-01 -0.11661E-01 1962 0.494E-01 0.110E+00
Total vdW correction in eV: 224.3838195
DAV: 6 -0.243424323937E+04 0.11206E-01 -0.33439E-02 1989 0.296E-01 0.342E-01
Total vdW correction in eV: 224.3793969
DAV: 7 -0.243424241168E+04 0.82769E-03 -0.74587E-03 1800 0.127E-01 0.286E-01
Total vdW correction in eV: 224.3765997
DAV: 8 -0.243424116051E+04 0.12512E-02 -0.32355E-03 1926 0.936E-02 0.776E-02
Total vdW correction in eV: 224.3758055
DAV: 9 -0.243424113924E+04 0.21273E-04 -0.94085E-04 1890 0.401E-02 0.595E-02
Total vdW correction in eV: 224.3751553
DAV: 10 -0.243424109205E+04 0.47185E-04 -0.16038E-04 1917 0.191E-02 0.272E-02
Total vdW correction in eV: 224.3747071
DAV: 11 -0.243424107363E+04 0.18425E-04 -0.43000E-05 1827 0.110E-02 0.121E-02
Total vdW correction in eV: 224.3745201
DAV: 12 -0.243424106481E+04 0.88162E-05 -0.11615E-05 1377 0.775E-03
Total vdW correction in eV: 224.3743795
Total vdW correction in eV: 224.3744269
52 F= -.24342411E+04 E0= -.24342437E+04 d E =-.974595E+00
trial-energy change: -0.974595 1 .order -0.979803 -1.533216 -0.426391
step: 0.4293(harm= 0.4244) dis= 0.07574 next Energy= -2434.326242 (dE=-0.106E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.4215277
DAV: 1 -0.243423083877E+04 0.10235E-01 -0.62622E+01 1728 0.944E+00 0.179E+00
Total vdW correction in eV: 224.4289006
DAV: 2 -0.243434219265E+04 -0.11135E+00 -0.13032E+00 1863 0.123E+00 0.138E+00
Total vdW correction in eV: 224.4263176
DAV: 3 -0.243434518463E+04 -0.29920E-02 -0.52894E-02 2025 0.398E-01 0.126E+00
Total vdW correction in eV: 224.4258031
DAV: 4 -0.243432662326E+04 0.18561E-01 -0.18581E-02 1827 0.269E-01 0.552E-01
Total vdW correction in eV: 224.4202059
DAV: 5 -0.243432684121E+04 -0.21794E-03 -0.18729E-02 1881 0.188E-01 0.205E-01
Total vdW correction in eV: 224.4193650
DAV: 6 -0.243432645729E+04 0.38392E-03 -0.35909E-03 1998 0.929E-02 0.125E-01
Total vdW correction in eV: 224.4175957
DAV: 7 -0.243432625636E+04 0.20093E-03 -0.82046E-04 1836 0.434E-02 0.662E-02
Total vdW correction in eV: 224.4167865
DAV: 8 -0.243432620369E+04 0.52666E-04 -0.29004E-04 1854 0.257E-02 0.326E-02
Total vdW correction in eV: 224.4165463
DAV: 9 -0.243432619054E+04 0.13157E-04 -0.66071E-05 1944 0.126E-02 0.166E-02
Total vdW correction in eV: 224.4162897
DAV: 10 -0.243432618564E+04 0.48987E-05 -0.28290E-05 1440 0.800E-03
Total vdW correction in eV: 224.4161660
Total vdW correction in eV: 224.4162096
53 F= -.24343262E+04 E0= -.24343291E+04 d E =-.105972E+01
curvature: -2.16 expect dE=-0.106E+02 dE for cont linesearch -0.304E-07
trial: gam= 0.95100 g(F)= 0.489E+01 g(S)= 0.000E+00 ort = 0.847E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.511E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.5254026
DAV: 1 -0.243457177826E+04 -0.24559E+00 -0.45887E+02 1728 0.255E+01 0.494E+00
Total vdW correction in eV: 224.5535757
DAV: 2 -0.243537394787E+04 -0.80217E+00 -0.98056E+00 1926 0.335E+00 0.336E+00
Total vdW correction in eV: 224.5661828
DAV: 3 -0.243535035768E+04 0.23590E-01 -0.49148E-01 2016 0.931E-01 0.283E+00
Total vdW correction in eV: 224.5636820
DAV: 4 -0.243533283475E+04 0.17523E-01 -0.76897E-01 1935 0.739E-01 0.202E+00
Total vdW correction in eV: 224.5633705
DAV: 5 -0.243530080835E+04 0.32026E-01 -0.26089E-01 1899 0.546E-01 0.101E+00
Total vdW correction in eV: 224.5563265
DAV: 6 -0.243529378525E+04 0.70231E-02 -0.92060E-02 1998 0.353E-01 0.508E-01
Total vdW correction in eV: 224.5544147
DAV: 7 -0.243528986960E+04 0.39156E-02 -0.11804E-02 1899 0.176E-01 0.277E-01
Total vdW correction in eV: 224.5526041
DAV: 8 -0.243528877915E+04 0.10905E-02 -0.51298E-03 1818 0.109E-01 0.124E-01
Total vdW correction in eV: 224.5511978
DAV: 9 -0.243528863615E+04 0.14300E-03 -0.15433E-03 1836 0.527E-02 0.704E-02
Total vdW correction in eV: 224.5512315
DAV: 10 -0.243528856020E+04 0.75944E-04 -0.27606E-04 1989 0.237E-02 0.302E-02
Total vdW correction in eV: 224.5515620
DAV: 11 -0.243528852402E+04 0.36188E-04 -0.78349E-05 1872 0.114E-02 0.101E-02
Total vdW correction in eV: 224.5519507
DAV: 12 -0.243528850778E+04 0.16236E-04 -0.12291E-05 1368 0.534E-03 0.492E-03
Total vdW correction in eV: 224.5524320
DAV: 13 -0.243528849794E+04 0.98365E-05 -0.58766E-06 1224 0.349E-03
Total vdW correction in eV: 224.5539868
Total vdW correction in eV: 224.5528338
54 F= -.24352885E+04 E0= -.24352885E+04 d E =-.962312E+00
trial-energy change: -0.962312 1 .order -0.956115 -1.618699 -0.293532
step: 0.4018(harm= 0.4042) dis= 0.06761 next Energy= -2435.319997 (dE=-0.994E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.5753247
DAV: 1 -0.243528793869E+04 0.56909E-03 -0.21090E+01 1728 0.548E+00 0.104E+00
Total vdW correction in eV: 224.5836951
DAV: 2 -0.243532477903E+04 -0.36840E-01 -0.44244E-01 1764 0.714E-01 0.723E-01
Total vdW correction in eV: 224.5836637
DAV: 3 -0.243532413288E+04 0.64615E-03 -0.16094E-02 1917 0.204E-01 0.607E-01
Total vdW correction in eV: 224.5820120
DAV: 4 -0.243532270363E+04 0.14293E-02 -0.66139E-03 1827 0.163E-01 0.476E-01
Total vdW correction in eV: 224.5824447
DAV: 5 -0.243532102998E+04 0.16737E-02 -0.58335E-03 1773 0.135E-01 0.274E-01
Total vdW correction in eV: 224.5809694
DAV: 6 -0.243532011858E+04 0.91140E-03 -0.32210E-03 1872 0.842E-02 0.895E-02
Total vdW correction in eV: 224.5808063
DAV: 7 -0.243532002246E+04 0.96117E-04 -0.54054E-04 1872 0.367E-02 0.487E-02
Total vdW correction in eV: 224.5807409
DAV: 8 -0.243531998628E+04 0.36186E-04 -0.17853E-04 1782 0.197E-02 0.242E-02
Total vdW correction in eV: 224.5806464
DAV: 9 -0.243531997741E+04 0.88694E-05 -0.49450E-05 1935 0.920E-03
Total vdW correction in eV: 224.5816864
Total vdW correction in eV: 224.5807909
55 F= -.24353200E+04 E0= -.24353194E+04 d E =-.993792E+00
curvature: -2.11 expect dE=-0.113E+02 dE for cont linesearch -0.821E-07
trial: gam= 1.08142 g(F)= 0.534E+01 g(S)= 0.000E+00 ort =-0.141E-02 (trialstep = 0.271E+00)
search vector abs. value= 0.651E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.6850761
DAV: 1 -0.243556789323E+04 -0.24791E+00 -0.39325E+02 1728 0.237E+01 0.450E+00
Total vdW correction in eV: 224.6869679
DAV: 2 -0.243624491474E+04 -0.67702E+00 -0.83751E+00 1908 0.305E+00 0.297E+00
Total vdW correction in eV: 224.6930462
DAV: 3 -0.243619675961E+04 0.48155E-01 -0.24599E-01 1962 0.681E-01 0.176E+00
Total vdW correction in eV: 224.6816229
DAV: 4 -0.243620832658E+04 -0.11567E-01 -0.11783E-01 1908 0.545E-01 0.130E+00
Total vdW correction in eV: 224.6788072
DAV: 5 -0.243619603333E+04 0.12293E-01 -0.42019E-02 1872 0.361E-01 0.694E-01
Total vdW correction in eV: 224.6763913
DAV: 6 -0.243619078357E+04 0.52498E-02 -0.10874E-02 1818 0.184E-01 0.237E-01
Total vdW correction in eV: 224.6753075
DAV: 7 -0.243619017233E+04 0.61124E-03 -0.47742E-03 1899 0.103E-01 0.123E-01
Total vdW correction in eV: 224.6754179
DAV: 8 -0.243618999222E+04 0.18011E-03 -0.10381E-03 1845 0.445E-02 0.714E-02
Total vdW correction in eV: 224.6749760
DAV: 9 -0.243618994844E+04 0.43790E-04 -0.38920E-04 1962 0.293E-02 0.468E-02
Total vdW correction in eV: 224.6751253
DAV: 10 -0.243618990346E+04 0.44976E-04 -0.12725E-04 2052 0.166E-02 0.161E-02
Total vdW correction in eV: 224.6753441
DAV: 11 -0.243618988984E+04 0.13617E-04 -0.26236E-05 1476 0.762E-03 0.767E-03
Total vdW correction in eV: 224.6756049
DAV: 12 -0.243618988136E+04 0.84851E-05 -0.96164E-06 1296 0.547E-03
Total vdW correction in eV: 224.6765243
Total vdW correction in eV: 224.6757883
56 F= -.24361899E+04 E0= -.24361892E+04 d E =-.869904E+00
trial-energy change: -0.869904 1 .order -0.874417 -1.446947 -0.301886
step: 0.3445(harm= 0.3422) dis= 0.06720 next Energy= -2436.230820 (dE=-0.911E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.7029204
DAV: 1 -0.243618587835E+04 0.40115E-02 -0.29087E+01 1728 0.644E+00 0.120E+00
Total vdW correction in eV: 224.7055516
DAV: 2 -0.243623558697E+04 -0.49709E-01 -0.60477E-01 1800 0.823E-01 0.799E-01
Total vdW correction in eV: 224.7041169
DAV: 3 -0.243623192485E+04 0.36621E-02 -0.18008E-02 1845 0.189E-01 0.459E-01
Total vdW correction in eV: 224.7010006
DAV: 4 -0.243623267291E+04 -0.74805E-03 -0.87118E-03 1782 0.154E-01 0.399E-01
Total vdW correction in eV: 224.6998836
DAV: 5 -0.243623100154E+04 0.16714E-02 -0.29360E-03 1863 0.102E-01 0.159E-01
Total vdW correction in eV: 224.6992974
DAV: 6 -0.243623068789E+04 0.31365E-03 -0.82259E-04 1782 0.478E-02 0.590E-02
Total vdW correction in eV: 224.6993686
DAV: 7 -0.243623065172E+04 0.36169E-04 -0.34568E-04 1944 0.258E-02 0.323E-02
Total vdW correction in eV: 224.6994223
DAV: 8 -0.243623063806E+04 0.13657E-04 -0.58852E-05 1881 0.112E-02 0.174E-02
Total vdW correction in eV: 224.6994685
DAV: 9 -0.243623063435E+04 0.37150E-05 -0.24691E-05 1395 0.781E-03
Total vdW correction in eV: 224.6999400
Total vdW correction in eV: 224.6994905
57 F= -.24362306E+04 E0= -.24362299E+04 d E =-.910657E+00
curvature: -2.08 expect dE=-0.101E+02 dE for cont linesearch -0.104E-05
trial: gam= 0.88977 g(F)= 0.483E+01 g(S)= 0.000E+00 ort =-0.569E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.563E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.8150597
DAV: 1 -0.243654301025E+04 -0.31237E+00 -0.36953E+02 1728 0.230E+01 0.438E+00
Total vdW correction in eV: 224.8110544
DAV: 2 -0.243717467906E+04 -0.63167E+00 -0.77548E+00 1926 0.297E+00 0.300E+00
Total vdW correction in eV: 224.8239299
DAV: 3 -0.243716337535E+04 0.11304E-01 -0.25849E-01 2061 0.774E-01 0.265E+00
Total vdW correction in eV: 224.8182979
DAV: 4 -0.243714860543E+04 0.14770E-01 -0.22962E-01 1935 0.646E-01 0.187E+00
Total vdW correction in eV: 224.8074607
DAV: 5 -0.243711950679E+04 0.29099E-01 -0.10337E-01 1926 0.440E-01 0.651E-01
Total vdW correction in eV: 224.8036865
DAV: 6 -0.243711490495E+04 0.46018E-02 -0.25498E-02 2034 0.237E-01 0.283E-01
Total vdW correction in eV: 224.8003541
DAV: 7 -0.243711459359E+04 0.31136E-03 -0.75188E-03 1800 0.116E-01 0.160E-01
Total vdW correction in eV: 224.7986458
DAV: 8 -0.243711431839E+04 0.27520E-03 -0.13989E-03 1872 0.539E-02 0.104E-01
Total vdW correction in eV: 224.7970288
DAV: 9 -0.243711423058E+04 0.87803E-04 -0.54993E-04 1980 0.368E-02 0.612E-02
Total vdW correction in eV: 224.7960873
DAV: 10 -0.243711416340E+04 0.67180E-04 -0.23360E-04 1809 0.232E-02 0.215E-02
Total vdW correction in eV: 224.7955974
DAV: 11 -0.243711415314E+04 0.10259E-04 -0.64499E-05 1845 0.108E-02 0.126E-02
Total vdW correction in eV: 224.7955482
DAV: 12 -0.243711414833E+04 0.48090E-05 -0.16449E-05 1413 0.595E-03
Total vdW correction in eV: 224.7949669
Total vdW correction in eV: 224.7953422
58 F= -.24371141E+04 E0= -.24371110E+04 d E =-.883514E+00
trial-energy change: -0.883514 1 .order -0.887916 -1.377680 -0.398153
step: 0.4063(harm= 0.4016) dis= 0.07498 next Energy= -2437.197963 (dE=-0.967E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.8418823
DAV: 1 -0.243709835740E+04 0.15796E-01 -0.66102E+01 1728 0.972E+00 0.182E+00
Total vdW correction in eV: 224.8426111
DAV: 2 -0.243720964734E+04 -0.11129E+00 -0.13528E+00 1854 0.124E+00 0.127E+00
Total vdW correction in eV: 224.8450661
DAV: 3 -0.243721028544E+04 -0.63810E-03 -0.46467E-02 2016 0.340E-01 0.128E+00
Total vdW correction in eV: 224.8407418
DAV: 4 -0.243720360389E+04 0.66815E-02 -0.24506E-02 1890 0.285E-01 0.804E-01
Total vdW correction in eV: 224.8354964
DAV: 5 -0.243720075831E+04 0.28456E-02 -0.18011E-02 1827 0.214E-01 0.411E-01
Total vdW correction in eV: 224.8346978
DAV: 6 -0.243719818923E+04 0.25691E-02 -0.70772E-03 2007 0.128E-01 0.214E-01
Total vdW correction in eV: 224.8335337
DAV: 7 -0.243719777310E+04 0.41614E-03 -0.19172E-03 1791 0.657E-02 0.849E-02
Total vdW correction in eV: 224.8329575
DAV: 8 -0.243719769044E+04 0.82659E-04 -0.58714E-04 1818 0.362E-02 0.492E-02
Total vdW correction in eV: 224.8323128
DAV: 9 -0.243719765985E+04 0.30587E-04 -0.15081E-04 1863 0.174E-02 0.252E-02
Total vdW correction in eV: 224.8318588
DAV: 10 -0.243719765031E+04 0.95463E-05 -0.53739E-05 1854 0.103E-02
Total vdW correction in eV: 224.8314046
Total vdW correction in eV: 224.8316706
59 F= -.24371977E+04 E0= -.24371923E+04 d E =-.967016E+00
curvature: -2.34 expect dE=-0.108E+02 dE for cont linesearch -0.136E-05
trial: gam= 0.94311 g(F)= 0.463E+01 g(S)= 0.000E+00 ort =-0.573E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.547E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 224.9583026
DAV: 1 -0.243742860624E+04 -0.23095E+00 -0.42387E+02 1728 0.246E+01 0.479E+00
Total vdW correction in eV: 224.9795421
DAV: 2 -0.243827102553E+04 -0.84242E+00 -0.99360E+00 1917 0.323E+00 0.511E+00
Total vdW correction in eV: 224.9830796
DAV: 3 -0.243817875780E+04 0.92268E-01 -0.29261E+00 2052 0.116E+00 0.308E+00
Total vdW correction in eV: 224.9831734
DAV: 4 -0.243810774165E+04 0.71016E-01 -0.26320E-01 1863 0.652E-01 0.169E+00
Total vdW correction in eV: 224.9787691
DAV: 5 -0.243809136833E+04 0.16373E-01 -0.14946E-01 2061 0.593E-01 0.109E+00
Total vdW correction in eV: 224.9746280
DAV: 6 -0.243808118173E+04 0.10187E-01 -0.54817E-02 1908 0.341E-01 0.357E-01
Total vdW correction in eV: 224.9697618
DAV: 7 -0.243808055906E+04 0.62267E-03 -0.11788E-02 1881 0.153E-01 0.213E-01
Total vdW correction in eV: 224.9664610
DAV: 8 -0.243808034256E+04 0.21651E-03 -0.31737E-03 1962 0.820E-02 0.162E-01
Total vdW correction in eV: 224.9649693
DAV: 9 -0.243807986195E+04 0.48061E-03 -0.12990E-03 1791 0.577E-02 0.492E-02
Total vdW correction in eV: 224.9642605
DAV: 10 -0.243807983665E+04 0.25294E-04 -0.39383E-04 1917 0.286E-02 0.477E-02
Total vdW correction in eV: 224.9646698
DAV: 11 -0.243807980996E+04 0.26693E-04 -0.13710E-04 1890 0.159E-02 0.245E-02
Total vdW correction in eV: 224.9648491
DAV: 12 -0.243807979228E+04 0.17684E-04 -0.47294E-05 1575 0.939E-03 0.154E-02
Total vdW correction in eV: 224.9650671
DAV: 13 -0.243807978318E+04 0.90941E-05 -0.12489E-05 1296 0.478E-03
Total vdW correction in eV: 224.9664999
Total vdW correction in eV: 224.9652891
60 F= -.24380798E+04 E0= -.24380729E+04 d E =-.882133E+00
trial-energy change: -0.882133 1 .order -0.879597 -1.432540 -0.326654
step: 0.3996(harm= 0.4012) dis= 0.07683 next Energy= -2438.127247 (dE=-0.930E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.0005709
DAV: 1 -0.243807394385E+04 0.58484E-02 -0.35766E+01 1728 0.715E+00 0.138E+00
Total vdW correction in eV: 225.0097511
DAV: 2 -0.243815009719E+04 -0.76153E-01 -0.74190E-01 1836 0.942E-01 0.165E+00
Total vdW correction in eV: 225.0087698
DAV: 3 -0.243813684851E+04 0.13249E-01 -0.51705E-02 1953 0.344E-01 0.995E-01
Total vdW correction in eV: 225.0066961
DAV: 4 -0.243812828697E+04 0.85615E-02 -0.12697E-02 1800 0.193E-01 0.479E-01
Total vdW correction in eV: 225.0047523
DAV: 5 -0.243813104834E+04 -0.27614E-02 -0.27946E-02 1872 0.188E-01 0.616E-01
Total vdW correction in eV: 225.0038573
DAV: 6 -0.243812716592E+04 0.38824E-02 -0.15695E-02 1917 0.120E-01 0.156E-01
Total vdW correction in eV: 225.0023807
DAV: 7 -0.243812717930E+04 -0.13382E-04 -0.13075E-03 1782 0.530E-02 0.776E-02
Total vdW correction in eV: 225.0020575
DAV: 8 -0.243812710280E+04 0.76495E-04 -0.34504E-04 1782 0.313E-02 0.524E-02
Total vdW correction in eV: 225.0019189
DAV: 9 -0.243812706548E+04 0.37322E-04 -0.14986E-04 1872 0.165E-02 0.178E-02
Total vdW correction in eV: 225.0019866
DAV: 10 -0.243812705987E+04 0.56103E-05 -0.30109E-05 1458 0.767E-03
Total vdW correction in eV: 225.0029032
Total vdW correction in eV: 225.0021099
61 F= -.24381271E+04 E0= -.24381195E+04 d E =-.929410E+00
curvature: -2.37 expect dE=-0.114E+02 dE for cont linesearch -0.132E-05
trial: gam= 1.02879 g(F)= 0.479E+01 g(S)= 0.000E+00 ort =-0.553E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.627E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.1176768
DAV: 1 -0.243835584565E+04 -0.22878E+00 -0.41945E+02 1728 0.244E+01 0.475E+00
Total vdW correction in eV: 225.1094970
DAV: 2 -0.243914242715E+04 -0.78658E+00 -0.95098E+00 1935 0.320E+00 0.430E+00
Total vdW correction in eV: 225.1122189
DAV: 3 -0.243910919732E+04 0.33230E-01 -0.26644E+00 2016 0.113E+00 0.301E+00
Total vdW correction in eV: 225.1127409
DAV: 4 -0.243900637981E+04 0.10282E+00 -0.23218E-01 1854 0.637E-01 0.170E+00
Total vdW correction in eV: 225.1022513
DAV: 5 -0.243902782932E+04 -0.21450E-01 -0.22126E-01 2034 0.632E-01 0.252E+00
Total vdW correction in eV: 225.1007616
DAV: 6 -0.243900589824E+04 0.21931E-01 -0.49700E-01 1917 0.424E-01 0.996E-01
Total vdW correction in eV: 225.0956809
DAV: 7 -0.243899712163E+04 0.87766E-02 -0.17496E-02 1827 0.245E-01 0.482E-01
Total vdW correction in eV: 225.0911750
DAV: 8 -0.243899534819E+04 0.17734E-02 -0.81941E-03 1800 0.129E-01 0.386E-01
Total vdW correction in eV: 225.0904936
DAV: 9 -0.243899319698E+04 0.21512E-02 -0.35503E-03 1989 0.980E-02 0.845E-02
Total vdW correction in eV: 225.0899252
DAV: 10 -0.243899327233E+04 -0.75347E-04 -0.11693E-03 1827 0.442E-02 0.603E-02
Total vdW correction in eV: 225.0894690
DAV: 11 -0.243899326346E+04 0.88736E-05 -0.14135E-04 1872 0.155E-02 0.599E-02
Total vdW correction in eV: 225.0893264
DAV: 12 -0.243899321464E+04 0.48813E-04 -0.53216E-05 1710 0.119E-02 0.127E-02
Total vdW correction in eV: 225.0894523
DAV: 13 -0.243899320787E+04 0.67785E-05 -0.24402E-05 1467 0.732E-03
Total vdW correction in eV: 225.0902846
Total vdW correction in eV: 225.0895620
62 F= -.24389932E+04 E0= -.24389877E+04 d E =-.866148E+00
trial-energy change: -0.866148 1 .order -0.868873 -1.368909 -0.368836
step: 0.3939(harm= 0.3915) dis= 0.08726 next Energy= -2439.062643 (dE=-0.936E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.1312799
DAV: 1 -0.243897483203E+04 0.18383E-01 -0.59805E+01 1728 0.921E+00 0.176E+00
Total vdW correction in eV: 225.1309685
DAV: 2 -0.243908697963E+04 -0.11215E+00 -0.12261E+00 1836 0.120E+00 0.162E+00
Total vdW correction in eV: 225.1296173
DAV: 3 -0.243908159239E+04 0.53872E-02 -0.78282E-02 1962 0.423E-01 0.131E+00
Total vdW correction in eV: 225.1287680
DAV: 4 -0.243906428589E+04 0.17306E-01 -0.33586E-02 1854 0.262E-01 0.617E-01
Total vdW correction in eV: 225.1219131
DAV: 5 -0.243906882007E+04 -0.45342E-02 -0.34413E-02 1908 0.242E-01 0.594E-01
Total vdW correction in eV: 225.1209505
DAV: 6 -0.243906262248E+04 0.61976E-02 -0.12782E-02 1818 0.156E-01 0.135E-01
Total vdW correction in eV: 225.1201660
DAV: 7 -0.243906273976E+04 -0.11727E-03 -0.20065E-03 1980 0.657E-02 0.962E-02
Total vdW correction in eV: 225.1195451
DAV: 8 -0.243906262579E+04 0.11396E-03 -0.61880E-04 1782 0.361E-02 0.555E-02
Total vdW correction in eV: 225.1193877
DAV: 9 -0.243906258205E+04 0.43743E-04 -0.19509E-04 1800 0.181E-02 0.258E-02
Total vdW correction in eV: 225.1193481
DAV: 10 -0.243906257533E+04 0.67152E-05 -0.52747E-05 1773 0.101E-02
Total vdW correction in eV: 225.1196457
Total vdW correction in eV: 225.1193607
63 F= -.24390626E+04 E0= -.24390577E+04 d E =-.935515E+00
curvature: -2.56 expect dE=-0.119E+02 dE for cont linesearch -0.449E-06
trial: gam= 0.96062 g(F)= 0.466E+01 g(S)= 0.000E+00 ort =-0.332E-02 (trialstep = 0.308E+00)
search vector abs. value= 0.625E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.2284196
DAV: 1 -0.243903556992E+04 0.27012E-01 -0.48938E+02 1728 0.264E+01 0.526E+00
Total vdW correction in eV: 225.2002992
DAV: 2 -0.243995699314E+04 -0.92142E+00 -0.11141E+01 1926 0.353E+00 0.379E+00
Total vdW correction in eV: 225.2207960
DAV: 3 -0.243988012762E+04 0.76866E-01 -0.38520E-01 1998 0.106E+00 0.318E+00
Total vdW correction in eV: 225.2160263
DAV: 4 -0.243984566286E+04 0.34465E-01 -0.63401E-01 1944 0.764E-01 0.207E+00
Total vdW correction in eV: 225.2002486
DAV: 5 -0.243980981250E+04 0.35850E-01 -0.11352E-01 1899 0.543E-01 0.554E-01
Total vdW correction in eV: 225.1916951
DAV: 6 -0.243981733887E+04 -0.75264E-02 -0.54364E-02 2025 0.304E-01 0.623E-01
Total vdW correction in eV: 225.1914696
DAV: 7 -0.243981054700E+04 0.67919E-02 -0.13493E-02 1935 0.164E-01 0.204E-01
Total vdW correction in eV: 225.1887112
DAV: 8 -0.243981024643E+04 0.30057E-03 -0.28990E-03 1863 0.665E-02 0.116E-01
Total vdW correction in eV: 225.1871736
DAV: 9 -0.243981009690E+04 0.14953E-03 -0.57698E-04 1926 0.362E-02 0.454E-02
Total vdW correction in eV: 225.1862372
DAV: 10 -0.243981008264E+04 0.14264E-04 -0.18223E-04 1899 0.210E-02 0.380E-02
Total vdW correction in eV: 225.1857851
DAV: 11 -0.243981005918E+04 0.23454E-04 -0.60040E-05 1836 0.119E-02 0.141E-02
Total vdW correction in eV: 225.1855085
DAV: 12 -0.243981005129E+04 0.78951E-05 -0.13323E-05 1242 0.533E-03
Total vdW correction in eV: 225.1844742
Total vdW correction in eV: 225.1851676
64 F= -.24398101E+04 E0= -.24398021E+04 d E =-.747476E+00
trial-energy change: -0.747476 1 .order -0.750895 -1.431402 -0.070389
step: 0.3237(harm= 0.3235) dis= 0.06448 next Energy= -2439.811900 (dE=-0.749E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.1906897
DAV: 1 -0.243980986500E+04 0.19418E-03 -0.13547E+00 1746 0.139E+00 0.267E-01
Total vdW correction in eV: 225.1895771
DAV: 2 -0.243981248621E+04 -0.26212E-02 -0.28289E-02 1764 0.183E-01 0.229E-01
Total vdW correction in eV: 225.1900663
DAV: 3 -0.243981257494E+04 -0.88727E-04 -0.14927E-03 1890 0.616E-02 0.251E-01
Total vdW correction in eV: 225.1892523
DAV: 4 -0.243981199678E+04 0.57816E-03 -0.80954E-04 1809 0.453E-02 0.106E-01
Total vdW correction in eV: 225.1884920
DAV: 5 -0.243981204826E+04 -0.51482E-04 -0.79201E-04 1782 0.379E-02 0.114E-01
Total vdW correction in eV: 225.1881195
DAV: 6 -0.243981187843E+04 0.16983E-03 -0.39518E-04 1863 0.268E-02 0.287E-02
Total vdW correction in eV: 225.1879262
DAV: 7 -0.243981187499E+04 0.34439E-05 -0.55880E-05 1764 0.119E-02
Total vdW correction in eV: 225.1876952
Total vdW correction in eV: 225.1879101
65 F= -.24398119E+04 E0= -.24398035E+04 d E =-.749300E+00
curvature: -2.17 expect dE=-0.839E+01 dE for cont linesearch -0.758E-06
trial: gam= 0.81794 g(F)= 0.386E+01 g(S)= 0.000E+00 ort =-0.467E-02 (trialstep = 0.311E+00)
search vector abs. value= 0.457E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.2741356
DAV: 1 -0.243989630673E+04 -0.84428E-01 -0.37203E+02 1728 0.230E+01 0.438E+00
Total vdW correction in eV: 225.2734027
DAV: 2 -0.244054251875E+04 -0.64621E+00 -0.79686E+00 1917 0.298E+00 0.302E+00
Total vdW correction in eV: 225.2788865
DAV: 3 -0.244052310095E+04 0.19418E-01 -0.41095E-01 2061 0.795E-01 0.199E+00
Total vdW correction in eV: 225.2784794
DAV: 4 -0.244048237285E+04 0.40728E-01 -0.13356E-01 1962 0.559E-01 0.975E-01
Total vdW correction in eV: 225.2667901
DAV: 5 -0.244048598368E+04 -0.36108E-02 -0.61559E-02 1881 0.337E-01 0.447E-01
Total vdW correction in eV: 225.2666002
DAV: 6 -0.244048558480E+04 0.39887E-03 -0.13892E-02 1854 0.185E-01 0.364E-01
Total vdW correction in eV: 225.2638884
DAV: 7 -0.244048474916E+04 0.83564E-03 -0.37915E-03 1764 0.107E-01 0.305E-01
Total vdW correction in eV: 225.2628371
DAV: 8 -0.244048346194E+04 0.12872E-02 -0.11836E-03 1872 0.792E-02 0.104E-01
Total vdW correction in eV: 225.2615099
DAV: 9 -0.244048332972E+04 0.13223E-03 -0.79398E-04 1764 0.362E-02 0.551E-02
Total vdW correction in eV: 225.2611599
DAV: 10 -0.244048331869E+04 0.11024E-04 -0.27979E-04 1989 0.239E-02 0.701E-02
Total vdW correction in eV: 225.2610985
DAV: 11 -0.244048328658E+04 0.32118E-04 -0.18317E-04 1989 0.186E-02 0.460E-02
Total vdW correction in eV: 225.2611376
DAV: 12 -0.244048326052E+04 0.26056E-04 -0.38147E-05 1287 0.927E-03 0.834E-03
Total vdW correction in eV: 225.2613024
DAV: 13 -0.244048325478E+04 0.57380E-05 -0.13230E-05 1413 0.477E-03
Total vdW correction in eV: 225.2622233
Total vdW correction in eV: 225.2614232
66 F= -.24404833E+04 E0= -.24404750E+04 d E =-.671380E+00
trial-energy change: -0.671380 1 .order -0.670019 -1.200029 -0.140010
step: 0.3519(harm= 0.3519) dis= 0.06675 next Energy= -2440.491141 (dE=-0.679E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.2724855
DAV: 1 -0.244048250895E+04 0.75157E-03 -0.65031E+00 1728 0.303E+00 0.568E-01
Total vdW correction in eV: 225.2734102
DAV: 2 -0.244049386543E+04 -0.11356E-01 -0.13538E-01 1791 0.390E-01 0.391E-01
Total vdW correction in eV: 225.2727594
DAV: 3 -0.244049374617E+04 0.11926E-03 -0.53154E-03 1908 0.101E-01 0.351E-01
Total vdW correction in eV: 225.2730560
DAV: 4 -0.244049334858E+04 0.39759E-03 -0.41686E-03 2016 0.839E-02 0.338E-01
Total vdW correction in eV: 225.2711618
DAV: 5 -0.244049295888E+04 0.38970E-03 -0.21022E-03 1773 0.746E-02 0.205E-01
Total vdW correction in eV: 225.2712582
DAV: 6 -0.244049249097E+04 0.46791E-03 -0.74189E-04 1782 0.466E-02 0.623E-02
Total vdW correction in eV: 225.2710500
DAV: 7 -0.244049242724E+04 0.63722E-04 -0.17888E-04 1764 0.204E-02 0.238E-02
Total vdW correction in eV: 225.2710222
DAV: 8 -0.244049242304E+04 0.42026E-05 -0.50385E-05 1926 0.106E-02
Total vdW correction in eV: 225.2710976
Total vdW correction in eV: 225.2709399
67 F= -.24404924E+04 E0= -.24404843E+04 d E =-.680548E+00
curvature: -2.08 expect dE=-0.701E+01 dE for cont linesearch -0.182E-05
trial: gam= 0.85626 g(F)= 0.337E+01 g(S)= 0.000E+00 ort =-0.632E-02 (trialstep = 0.319E+00)
search vector abs. value= 0.368E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.3453690
DAV: 1 -0.244061489743E+04 -0.12247E+00 -0.31122E+02 1728 0.210E+01 0.404E+00
Total vdW correction in eV: 225.3461323
DAV: 2 -0.244117016457E+04 -0.55527E+00 -0.68805E+00 1926 0.274E+00 0.297E+00
Total vdW correction in eV: 225.3495861
DAV: 3 -0.244114710521E+04 0.23059E-01 -0.81302E-01 2079 0.808E-01 0.205E+00
Total vdW correction in eV: 225.3453690
DAV: 4 -0.244113101500E+04 0.16090E-01 -0.14352E-01 1908 0.570E-01 0.151E+00
Total vdW correction in eV: 225.3472603
DAV: 5 -0.244112605220E+04 0.49628E-02 -0.11576E-01 1962 0.506E-01 0.162E+00
Total vdW correction in eV: 225.3397893
DAV: 6 -0.244110882669E+04 0.17226E-01 -0.39823E-02 1818 0.327E-01 0.474E-01
Total vdW correction in eV: 225.3368313
DAV: 7 -0.244110668303E+04 0.21437E-02 -0.88273E-03 1836 0.150E-01 0.197E-01
Total vdW correction in eV: 225.3354141
DAV: 8 -0.244110633956E+04 0.34347E-03 -0.26865E-03 2007 0.865E-02 0.125E-01
Total vdW correction in eV: 225.3350974
DAV: 9 -0.244110616480E+04 0.17476E-03 -0.77652E-04 1791 0.443E-02 0.600E-02
Total vdW correction in eV: 225.3345399
DAV: 10 -0.244110609450E+04 0.70298E-04 -0.29482E-04 1818 0.241E-02 0.232E-02
Total vdW correction in eV: 225.3346761
DAV: 11 -0.244110607926E+04 0.15248E-04 -0.55816E-05 2007 0.103E-02 0.110E-02
Total vdW correction in eV: 225.3349090
DAV: 12 -0.244110606984E+04 0.94138E-05 -0.12204E-05 1278 0.599E-03
Total vdW correction in eV: 225.3363463
Total vdW correction in eV: 225.3351816
68 F= -.24411061E+04 E0= -.24411000E+04 d E =-.613647E+00
trial-energy change: -0.613647 1 .order -0.615230 -1.073238 -0.157221
step: 0.3738(harm= 0.3738) dis= 0.07571 next Energy= -2441.121145 (dE=-0.629E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.3475118
DAV: 1 -0.244110556143E+04 0.51782E-03 -0.91800E+00 1728 0.361E+00 0.683E-01
Total vdW correction in eV: 225.3487483
DAV: 2 -0.244112238120E+04 -0.16820E-01 -0.19383E-01 1800 0.470E-01 0.541E-01
Total vdW correction in eV: 225.3477925
DAV: 3 -0.244112230270E+04 0.78503E-04 -0.99108E-03 1926 0.145E-01 0.457E-01
Total vdW correction in eV: 225.3476733
DAV: 4 -0.244111999474E+04 0.23080E-02 -0.40797E-03 1863 0.101E-01 0.230E-01
Total vdW correction in eV: 225.3455861
DAV: 5 -0.244112083711E+04 -0.84236E-03 -0.24398E-03 1782 0.877E-02 0.290E-01
Total vdW correction in eV: 225.3459733
DAV: 6 -0.244111970158E+04 0.11355E-02 -0.10642E-03 1782 0.606E-02 0.554E-02
Total vdW correction in eV: 225.3456695
DAV: 7 -0.244111965970E+04 0.41878E-04 -0.26281E-04 1764 0.233E-02 0.324E-02
Total vdW correction in eV: 225.3457626
DAV: 8 -0.244111964590E+04 0.13806E-04 -0.60556E-05 1908 0.132E-02 0.199E-02
Total vdW correction in eV: 225.3457748
DAV: 9 -0.244111963861E+04 0.72889E-05 -0.23380E-05 1278 0.729E-03
Total vdW correction in eV: 225.3465119
Total vdW correction in eV: 225.3458967
69 F= -.24411196E+04 E0= -.24411135E+04 d E =-.627216E+00
curvature: -2.05 expect dE=-0.630E+01 dE for cont linesearch -0.825E-07
trial: gam= 0.90039 g(F)= 0.308E+01 g(S)= 0.000E+00 ort = 0.122E-02 (trialstep = 0.330E+00)
search vector abs. value= 0.330E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.4149778
DAV: 1 -0.244123401514E+04 -0.11437E+00 -0.29746E+02 1728 0.205E+01 0.396E+00
Total vdW correction in eV: 225.4073759
DAV: 2 -0.244174586085E+04 -0.51185E+00 -0.63017E+00 1917 0.266E+00 0.265E+00
Total vdW correction in eV: 225.4147744
DAV: 3 -0.244171040715E+04 0.35454E-01 -0.21359E-01 2034 0.637E-01 0.192E+00
Total vdW correction in eV: 225.4026770
DAV: 4 -0.244172792531E+04 -0.17518E-01 -0.16930E-01 2052 0.592E-01 0.139E+00
Total vdW correction in eV: 225.3995325
DAV: 5 -0.244173703267E+04 -0.91074E-02 -0.10149E-01 1890 0.445E-01 0.144E+00
Total vdW correction in eV: 225.3981396
DAV: 6 -0.244171017385E+04 0.26859E-01 -0.24796E-02 1809 0.309E-01 0.670E-01
Total vdW correction in eV: 225.3957302
DAV: 7 -0.244170061715E+04 0.95567E-02 -0.14093E-02 1809 0.203E-01 0.499E-01
Total vdW correction in eV: 225.3955634
DAV: 8 -0.244169578981E+04 0.48273E-02 -0.84316E-03 1953 0.155E-01 0.181E-01
Total vdW correction in eV: 225.3933721
DAV: 9 -0.244169559073E+04 0.19908E-03 -0.29815E-03 1836 0.819E-02 0.112E-01
Total vdW correction in eV: 225.3926184
DAV: 10 -0.244169574154E+04 -0.15081E-03 -0.83865E-04 1962 0.437E-02 0.134E-01
Total vdW correction in eV: 225.3918600
DAV: 11 -0.244169543425E+04 0.30729E-03 -0.36190E-04 1827 0.338E-02 0.224E-02
Total vdW correction in eV: 225.3914362
DAV: 12 -0.244169543890E+04 -0.46553E-05 -0.11397E-04 1926 0.147E-02 0.279E-02
Total vdW correction in eV: 225.3913681
DAV: 13 -0.244169543059E+04 0.83106E-05 -0.31621E-05 1692 0.707E-03
Total vdW correction in eV: 225.3908739
Total vdW correction in eV: 225.3912260
70 F= -.24416954E+04 E0= -.24416900E+04 d E =-.575792E+00
trial-energy change: -0.575792 1 .order -0.577131 -1.015677 -0.138586
step: 0.3821(harm= 0.3821) dis= 0.06798 next Energy= -2441.707719 (dE=-0.588E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.4017974
DAV: 1 -0.244169518677E+04 0.25213E-03 -0.74360E+00 1728 0.325E+00 0.612E-01
Total vdW correction in eV: 225.4014573
DAV: 2 -0.244170821751E+04 -0.13031E-01 -0.15478E-01 1782 0.417E-01 0.428E-01
Total vdW correction in eV: 225.4013756
DAV: 3 -0.244170823601E+04 -0.18506E-04 -0.62048E-03 1935 0.110E-01 0.441E-01
Total vdW correction in eV: 225.3996770
DAV: 4 -0.244170738012E+04 0.85590E-03 -0.36738E-03 1953 0.934E-02 0.292E-01
Total vdW correction in eV: 225.3985877
DAV: 5 -0.244170731361E+04 0.66512E-04 -0.19691E-03 1764 0.788E-02 0.242E-01
Total vdW correction in eV: 225.3980519
DAV: 6 -0.244170653158E+04 0.78203E-03 -0.86254E-04 1827 0.543E-02 0.699E-02
Total vdW correction in eV: 225.3978185
DAV: 7 -0.244170648772E+04 0.43858E-04 -0.25032E-04 1755 0.239E-02 0.279E-02
Total vdW correction in eV: 225.3976804
DAV: 8 -0.244170648102E+04 0.67060E-05 -0.67730E-05 1971 0.126E-02
Total vdW correction in eV: 225.3973529
Total vdW correction in eV: 225.3976526
71 F= -.24417065E+04 E0= -.24417009E+04 d E =-.586842E+00
curvature: -2.05 expect dE=-0.571E+01 dE for cont linesearch -0.213E-06
trial: gam= 0.90533 g(F)= 0.279E+01 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.340E+00)
search vector abs. value= 0.298E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.4682318
DAV: 1 -0.244178451645E+04 -0.78029E-01 -0.29101E+02 1728 0.203E+01 0.394E+00
Total vdW correction in eV: 225.4814347
DAV: 2 -0.244233600724E+04 -0.55149E+00 -0.61993E+00 1899 0.269E+00 0.369E+00
Total vdW correction in eV: 225.4825267
DAV: 3 -0.244231357906E+04 0.22428E-01 -0.10004E+00 2007 0.935E-01 0.257E+00
Total vdW correction in eV: 225.4841628
DAV: 4 -0.244224373863E+04 0.69840E-01 -0.99097E-02 1845 0.531E-01 0.140E+00
Total vdW correction in eV: 225.4807962
DAV: 5 -0.244223875878E+04 0.49798E-02 -0.13185E-01 2061 0.499E-01 0.129E+00
Total vdW correction in eV: 225.4777710
DAV: 6 -0.244223531434E+04 0.34444E-02 -0.15033E-01 1917 0.324E-01 0.650E-01
Total vdW correction in eV: 225.4749559
DAV: 7 -0.244222959959E+04 0.57147E-02 -0.80058E-03 1818 0.166E-01 0.315E-01
Total vdW correction in eV: 225.4714580
DAV: 8 -0.244222809355E+04 0.15060E-02 -0.32342E-03 1899 0.101E-01 0.140E-01
Total vdW correction in eV: 225.4698285
DAV: 9 -0.244222794184E+04 0.15171E-03 -0.15817E-03 1827 0.584E-02 0.106E-01
Total vdW correction in eV: 225.4690109
DAV: 10 -0.244222783652E+04 0.10532E-03 -0.35891E-04 1872 0.286E-02 0.311E-02
Total vdW correction in eV: 225.4682984
DAV: 11 -0.244222781801E+04 0.18509E-04 -0.12196E-04 1890 0.145E-02 0.340E-02
Total vdW correction in eV: 225.4681488
DAV: 12 -0.244222780126E+04 0.16743E-04 -0.20495E-05 1413 0.751E-03 0.864E-03
Total vdW correction in eV: 225.4681883
DAV: 13 -0.244222779678E+04 0.44866E-05 -0.81291E-06 1215 0.469E-03
Total vdW correction in eV: 225.4685096
Total vdW correction in eV: 225.4682457
72 F= -.24422278E+04 E0= -.24422236E+04 d E =-.521316E+00
trial-energy change: -0.521316 1 .order -0.519390 -0.950849 -0.087931
step: 0.3746(harm= 0.3751) dis= 0.05233 next Energy= -2442.232214 (dE=-0.526E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.4752312
DAV: 1 -0.244222785424E+04 -0.52979E-04 -0.29382E+00 1728 0.204E+00 0.390E-01
Total vdW correction in eV: 225.4771092
DAV: 2 -0.244223364581E+04 -0.57916E-02 -0.61488E-02 1782 0.270E-01 0.353E-01
Total vdW correction in eV: 225.4763585
DAV: 3 -0.244223350295E+04 0.14286E-03 -0.27290E-03 1854 0.935E-02 0.317E-01
Total vdW correction in eV: 225.4765435
DAV: 4 -0.244223248194E+04 0.10210E-02 -0.11672E-03 1755 0.610E-02 0.150E-01
Total vdW correction in eV: 225.4758245
DAV: 5 -0.244223264614E+04 -0.16420E-03 -0.10621E-03 1818 0.562E-02 0.176E-01
Total vdW correction in eV: 225.4757065
DAV: 6 -0.244223221008E+04 0.43606E-03 -0.52070E-04 1872 0.388E-02 0.323E-02
Total vdW correction in eV: 225.4755757
DAV: 7 -0.244223221409E+04 -0.40068E-05 -0.12266E-04 1836 0.162E-02 0.195E-02
Total vdW correction in eV: 225.4754008
DAV: 8 -0.244223220803E+04 0.60587E-05 -0.32941E-05 1647 0.822E-03
Total vdW correction in eV: 225.4753281
Total vdW correction in eV: 225.4753444
73 F= -.24422322E+04 E0= -.24422282E+04 d E =-.525727E+00
curvature: -2.00 expect dE=-0.616E+01 dE for cont linesearch -0.417E-06
trial: gam= 1.08762 g(F)= 0.308E+01 g(S)= 0.000E+00 ort =-0.249E-02 (trialstep = 0.270E+00)
search vector abs. value= 0.383E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.5368730
DAV: 1 -0.244240763842E+04 -0.17542E+00 -0.22790E+02 1728 0.179E+01 0.343E+00
Total vdW correction in eV: 225.5397859
DAV: 2 -0.244279891018E+04 -0.39127E+00 -0.48735E+00 1908 0.234E+00 0.253E+00
Total vdW correction in eV: 225.5454696
DAV: 3 -0.244278096331E+04 0.17947E-01 -0.42879E-01 2007 0.691E-01 0.196E+00
Total vdW correction in eV: 225.5416534
DAV: 4 -0.244276681616E+04 0.14147E-01 -0.97606E-02 1872 0.519E-01 0.143E+00
Total vdW correction in eV: 225.5428825
DAV: 5 -0.244277961213E+04 -0.12796E-01 -0.15752E-01 1980 0.448E-01 0.245E+00
Total vdW correction in eV: 225.5382658
DAV: 6 -0.244274778621E+04 0.31826E-01 -0.45901E-01 1989 0.362E-01 0.521E-01
Total vdW correction in eV: 225.5343683
DAV: 7 -0.244274878766E+04 -0.10015E-02 -0.10290E-02 1773 0.140E-01 0.385E-01
Total vdW correction in eV: 225.5339221
DAV: 8 -0.244274655762E+04 0.22300E-02 -0.24530E-03 1998 0.895E-02 0.170E-01
Total vdW correction in eV: 225.5329460
DAV: 9 -0.244274626053E+04 0.29709E-03 -0.14460E-03 1863 0.536E-02 0.548E-02
Total vdW correction in eV: 225.5324955
DAV: 10 -0.244274625466E+04 0.58715E-05 -0.25487E-04 1800 0.219E-02 0.349E-02
Total vdW correction in eV: 225.5321728
DAV: 11 -0.244274624125E+04 0.13402E-04 -0.44204E-05 1881 0.964E-03 0.233E-02
Total vdW correction in eV: 225.5320549
DAV: 12 -0.244274623086E+04 0.10398E-04 -0.17040E-05 1377 0.631E-03 0.535E-03
Total vdW correction in eV: 225.5321199
DAV: 13 -0.244274622926E+04 0.16006E-05 -0.80333E-06 1314 0.378E-03
Total vdW correction in eV: 225.5326049
Total vdW correction in eV: 225.5321781
74 F= -.24427462E+04 E0= -.24427432E+04 d E =-.514021E+00
trial-energy change: -0.514021 1 .order -0.515235 -0.830367 -0.200103
step: 0.3557(harm= 0.3557) dis= 0.05517 next Energy= -2442.779209 (dE=-0.547E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.5511840
DAV: 1 -0.244274501312E+04 0.12177E-02 -0.22991E+01 1728 0.569E+00 0.107E+00
Total vdW correction in eV: 225.5532961
DAV: 2 -0.244278435807E+04 -0.39345E-01 -0.46865E-01 1818 0.736E-01 0.797E-01
Total vdW correction in eV: 225.5536974
DAV: 3 -0.244278343822E+04 0.91985E-03 -0.16148E-02 1899 0.220E-01 0.665E-01
Total vdW correction in eV: 225.5519668
DAV: 4 -0.244278015097E+04 0.32872E-02 -0.69958E-03 1809 0.169E-01 0.416E-01
Total vdW correction in eV: 225.5517871
DAV: 5 -0.244278240436E+04 -0.22534E-02 -0.73187E-03 1782 0.141E-01 0.675E-01
Total vdW correction in eV: 225.5503760
DAV: 6 -0.244277851442E+04 0.38899E-02 -0.40221E-03 1818 0.105E-01 0.118E-01
Total vdW correction in eV: 225.5495880
DAV: 7 -0.244277858208E+04 -0.67659E-04 -0.91316E-04 1782 0.441E-02 0.620E-02
Total vdW correction in eV: 225.5496115
DAV: 8 -0.244277853499E+04 0.47089E-04 -0.22653E-04 1854 0.231E-02 0.278E-02
Total vdW correction in eV: 225.5494815
DAV: 9 -0.244277852560E+04 0.93906E-05 -0.64338E-05 1962 0.107E-02
Total vdW correction in eV: 225.5496027
Total vdW correction in eV: 225.5494490
75 F= -.24427785E+04 E0= -.24427757E+04 d E =-.546318E+00
curvature: -2.22 expect dE=-0.667E+01 dE for cont linesearch -0.767E-05
trial: gam= 0.95488 g(F)= 0.301E+01 g(S)= 0.000E+00 ort = 0.115E-01 (trialstep = 0.287E+00)
search vector abs. value= 0.380E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.6088941
DAV: 1 -0.244294583754E+04 -0.16730E+00 -0.25480E+02 1728 0.190E+01 0.369E+00
Total vdW correction in eV: 225.5932605
DAV: 2 -0.244341154902E+04 -0.46571E+00 -0.54002E+00 1899 0.248E+00 0.277E+00
Total vdW correction in eV: 225.6068411
DAV: 3 -0.244337697098E+04 0.34578E-01 -0.34308E-01 1998 0.760E-01 0.241E+00
Total vdW correction in eV: 225.6040476
DAV: 4 -0.244334183238E+04 0.35139E-01 -0.75863E-02 1890 0.559E-01 0.147E+00
Total vdW correction in eV: 225.5922310
DAV: 5 -0.244332895677E+04 0.12876E-01 -0.64925E-02 1854 0.408E-01 0.521E-01
Total vdW correction in eV: 225.5897730
DAV: 6 -0.244333207595E+04 -0.31192E-02 -0.20897E-02 1944 0.230E-01 0.689E-01
Total vdW correction in eV: 225.5878174
DAV: 7 -0.244332884743E+04 0.32285E-02 -0.73831E-03 1863 0.148E-01 0.263E-01
Total vdW correction in eV: 225.5863768
DAV: 8 -0.244332821100E+04 0.63642E-03 -0.19617E-03 1782 0.677E-02 0.161E-01
Total vdW correction in eV: 225.5859085
DAV: 9 -0.244332791324E+04 0.29776E-03 -0.68694E-04 1908 0.368E-02 0.662E-02
Total vdW correction in eV: 225.5854263
DAV: 10 -0.244332787284E+04 0.40400E-04 -0.20204E-04 1881 0.210E-02 0.205E-02
Total vdW correction in eV: 225.5851381
DAV: 11 -0.244332786891E+04 0.39319E-05 -0.41206E-05 1755 0.925E-03
Total vdW correction in eV: 225.5851088
Total vdW correction in eV: 225.5850680
76 F= -.24433279E+04 E0= -.24433253E+04 d E =-.549343E+00
trial-energy change: -0.549343 1 .order -0.552845 -0.866597 -0.239094
step: 0.4019(harm= 0.3966) dis= 0.06274 next Energy= -2443.375435 (dE=-0.597E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.6078699
DAV: 1 -0.244331544393E+04 0.12429E-01 -0.40752E+01 1728 0.759E+00 0.144E+00
Total vdW correction in eV: 225.6034051
DAV: 2 -0.244339073567E+04 -0.75292E-01 -0.82433E-01 1836 0.982E-01 0.119E+00
Total vdW correction in eV: 225.6077898
DAV: 3 -0.244338598187E+04 0.47538E-02 -0.35242E-02 1926 0.315E-01 0.108E+00
Total vdW correction in eV: 225.6037288
DAV: 4 -0.244337709898E+04 0.88829E-02 -0.11274E-02 1827 0.226E-01 0.545E-01
Total vdW correction in eV: 225.5987248
DAV: 5 -0.244337547487E+04 0.16241E-02 -0.12588E-02 1773 0.163E-01 0.164E-01
Total vdW correction in eV: 225.5983523
DAV: 6 -0.244337562888E+04 -0.15401E-03 -0.26763E-03 2007 0.807E-02 0.187E-01
Total vdW correction in eV: 225.5979202
DAV: 7 -0.244337526253E+04 0.36635E-03 -0.81867E-04 1917 0.463E-02 0.716E-02
Total vdW correction in eV: 225.5977238
DAV: 8 -0.244337521631E+04 0.46222E-04 -0.23918E-04 1818 0.211E-02 0.328E-02
Total vdW correction in eV: 225.5976841
DAV: 9 -0.244337520663E+04 0.96833E-05 -0.57125E-05 1926 0.110E-02
Total vdW correction in eV: 225.5975509
Total vdW correction in eV: 225.5975524
77 F= -.24433752E+04 E0= -.24433729E+04 d E =-.596681E+00
curvature: -2.49 expect dE=-0.805E+01 dE for cont linesearch -0.154E-05
trial: gam= 1.06742 g(F)= 0.324E+01 g(S)= 0.000E+00 ort =-0.485E-02 (trialstep = 0.253E+00)
search vector abs. value= 0.465E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.6572162
DAV: 1 -0.244354863249E+04 -0.17342E+00 -0.24250E+02 1728 0.185E+01 0.353E+00
Total vdW correction in eV: 225.6637084
DAV: 2 -0.244396644164E+04 -0.41781E+00 -0.50188E+00 1872 0.239E+00 0.273E+00
Total vdW correction in eV: 225.6636647
DAV: 3 -0.244398098051E+04 -0.14539E-01 -0.54670E-01 2007 0.763E-01 0.228E+00
Total vdW correction in eV: 225.6675817
DAV: 4 -0.244391289157E+04 0.68089E-01 -0.66999E-02 1872 0.495E-01 0.112E+00
Total vdW correction in eV: 225.6626959
DAV: 5 -0.244394495588E+04 -0.32064E-01 -0.33617E-01 1998 0.430E-01 0.234E+00
Total vdW correction in eV: 225.6610624
DAV: 6 -0.244391018582E+04 0.34770E-01 -0.49676E-01 1962 0.315E-01 0.432E-01
Total vdW correction in eV: 225.6561374
DAV: 7 -0.244391263852E+04 -0.24527E-02 -0.86543E-03 1827 0.136E-01 0.297E-01
Total vdW correction in eV: 225.6542647
DAV: 8 -0.244391145933E+04 0.11792E-02 -0.24871E-03 1908 0.835E-02 0.139E-01
Total vdW correction in eV: 225.6534974
DAV: 9 -0.244391125130E+04 0.20803E-03 -0.89313E-04 1944 0.414E-02 0.475E-02
Total vdW correction in eV: 225.6526970
DAV: 10 -0.244391122834E+04 0.22963E-04 -0.22506E-04 1836 0.213E-02 0.206E-02
Total vdW correction in eV: 225.6523428
DAV: 11 -0.244391121911E+04 0.92238E-05 -0.34681E-05 1719 0.878E-03
Total vdW correction in eV: 225.6521070
Total vdW correction in eV: 225.6521859
78 F= -.24439112E+04 E0= -.24439087E+04 d E =-.536012E+00
trial-energy change: -0.536012 1 .order -0.535329 -0.818284 -0.252373
step: 0.3662(harm= 0.3662) dis= 0.05916 next Energy= -2443.966809 (dE=-0.592E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.6778177
DAV: 1 -0.244389642608E+04 0.14802E-01 -0.48293E+01 1728 0.825E+00 0.155E+00
Total vdW correction in eV: 225.6822195
DAV: 2 -0.244397842454E+04 -0.81998E-01 -0.98172E-01 1827 0.106E+00 0.119E+00
Total vdW correction in eV: 225.6805829
DAV: 3 -0.244398243573E+04 -0.40112E-02 -0.36190E-02 1953 0.334E-01 0.114E+00
Total vdW correction in eV: 225.6818741
DAV: 4 -0.244396757100E+04 0.14865E-01 -0.14762E-02 1827 0.233E-01 0.510E-01
Total vdW correction in eV: 225.6769655
DAV: 5 -0.244396878545E+04 -0.12145E-02 -0.12988E-02 1827 0.176E-01 0.344E-01
Total vdW correction in eV: 225.6768659
DAV: 6 -0.244396699639E+04 0.17891E-02 -0.34958E-03 1998 0.104E-01 0.128E-01
Total vdW correction in eV: 225.6759276
DAV: 7 -0.244396687235E+04 0.12403E-03 -0.87624E-04 1827 0.443E-02 0.660E-02
Total vdW correction in eV: 225.6754763
DAV: 8 -0.244396681048E+04 0.61870E-04 -0.33903E-04 1854 0.266E-02 0.325E-02
Total vdW correction in eV: 225.6751987
DAV: 9 -0.244396679527E+04 0.15210E-04 -0.73290E-05 1899 0.118E-02 0.160E-02
Total vdW correction in eV: 225.6749432
DAV: 10 -0.244396678983E+04 0.54402E-05 -0.30935E-05 1557 0.784E-03
Total vdW correction in eV: 225.6750350
Total vdW correction in eV: 225.6749154
79 F= -.24439668E+04 E0= -.24439647E+04 d E =-.591583E+00
curvature: -2.64 expect dE=-0.897E+01 dE for cont linesearch -0.107E-04
trial: gam= 1.03340 g(F)= 0.340E+01 g(S)= 0.000E+00 ort =-0.138E-01 (trialstep = 0.242E+00)
search vector abs. value= 0.530E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.7347036
DAV: 1 -0.244411978391E+04 -0.15299E+00 -0.24936E+02 1728 0.187E+01 0.356E+00
Total vdW correction in eV: 225.7372396
DAV: 2 -0.244453699026E+04 -0.41721E+00 -0.51189E+00 1854 0.241E+00 0.261E+00
Total vdW correction in eV: 225.7363902
DAV: 3 -0.244453525670E+04 0.17336E-02 -0.22791E-01 2088 0.695E-01 0.198E+00
Total vdW correction in eV: 225.7401558
DAV: 4 -0.244451697879E+04 0.18278E-01 -0.12094E-01 1899 0.518E-01 0.165E+00
Total vdW correction in eV: 225.7362312
DAV: 5 -0.244450090647E+04 0.16072E-01 -0.58359E-02 1926 0.470E-01 0.940E-01
Total vdW correction in eV: 225.7291962
DAV: 6 -0.244449278300E+04 0.81235E-02 -0.32446E-02 1854 0.261E-01 0.256E-01
Total vdW correction in eV: 225.7270919
DAV: 7 -0.244449243310E+04 0.34991E-03 -0.73311E-03 1998 0.115E-01 0.129E-01
Total vdW correction in eV: 225.7255749
DAV: 8 -0.244449232738E+04 0.10572E-03 -0.17357E-03 1863 0.540E-02 0.769E-02
Total vdW correction in eV: 225.7246115
DAV: 9 -0.244449227216E+04 0.55224E-04 -0.27779E-04 1944 0.289E-02 0.526E-02
Total vdW correction in eV: 225.7244305
DAV: 10 -0.244449225117E+04 0.20988E-04 -0.11286E-04 1863 0.190E-02 0.266E-02
Total vdW correction in eV: 225.7242558
DAV: 11 -0.244449223627E+04 0.14901E-04 -0.37902E-05 1710 0.947E-03 0.941E-03
Total vdW correction in eV: 225.7242647
DAV: 12 -0.244449223293E+04 0.33351E-05 -0.11446E-05 1431 0.550E-03
Total vdW correction in eV: 225.7244755
Total vdW correction in eV: 225.7242756
80 F= -.24444922E+04 E0= -.24444895E+04 d E =-.525443E+00
trial-energy change: -0.525443 1 .order -0.523980 -0.819612 -0.228348
step: 0.3334(harm= 0.3353) dis= 0.05785 next Energy= -2444.535522 (dE=-0.569E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.7459533
DAV: 1 -0.244448295735E+04 0.92789E-02 -0.35759E+01 1728 0.709E+00 0.133E+00
Total vdW correction in eV: 225.7484416
DAV: 2 -0.244454227361E+04 -0.59316E-01 -0.72391E-01 1809 0.905E-01 0.954E-01
Total vdW correction in eV: 225.7461945
DAV: 3 -0.244454236478E+04 -0.91173E-04 -0.24784E-02 1944 0.250E-01 0.803E-01
Total vdW correction in eV: 225.7472454
DAV: 4 -0.244453843236E+04 0.39324E-02 -0.12561E-02 1854 0.199E-01 0.588E-01
Total vdW correction in eV: 225.7435715
DAV: 5 -0.244453775391E+04 0.67845E-03 -0.88097E-03 1782 0.175E-01 0.395E-01
Total vdW correction in eV: 225.7423508
DAV: 6 -0.244453558025E+04 0.21737E-02 -0.36112E-03 1899 0.108E-01 0.135E-01
Total vdW correction in eV: 225.7418655
DAV: 7 -0.244453540842E+04 0.17183E-03 -0.98701E-04 1872 0.484E-02 0.590E-02
Total vdW correction in eV: 225.7417723
DAV: 8 -0.244453536483E+04 0.43588E-04 -0.32303E-04 1800 0.269E-02 0.313E-02
Total vdW correction in eV: 225.7415968
DAV: 9 -0.244453535273E+04 0.12094E-04 -0.79039E-05 1881 0.119E-02 0.165E-02
Total vdW correction in eV: 225.7415125
DAV: 10 -0.244453534944E+04 0.32904E-05 -0.23517E-05 1458 0.700E-03
Total vdW correction in eV: 225.7415892
Total vdW correction in eV: 225.7414887
81 F= -.24445353E+04 E0= -.24445324E+04 d E =-.568560E+00
curvature: -2.62 expect dE=-0.781E+01 dE for cont linesearch -0.557E-06
trial: gam= 0.86044 g(F)= 0.298E+01 g(S)= 0.000E+00 ort =-0.336E-02 (trialstep = 0.260E+00)
search vector abs. value= 0.422E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.7974308
DAV: 1 -0.244465869225E+04 -0.12334E+00 -0.23328E+02 1728 0.181E+01 0.353E+00
Total vdW correction in eV: 225.7779202
DAV: 2 -0.244507728531E+04 -0.41859E+00 -0.51968E+00 1881 0.237E+00 0.243E+00
Total vdW correction in eV: 225.7834854
DAV: 3 -0.244502327500E+04 0.54010E-01 -0.18708E-01 1998 0.616E-01 0.162E+00
Total vdW correction in eV: 225.7757943
DAV: 4 -0.244508304958E+04 -0.59775E-01 -0.21185E-01 1935 0.581E-01 0.332E+00
Total vdW correction in eV: 225.7751131
DAV: 5 -0.244500679781E+04 0.76252E-01 -0.25215E-01 1800 0.388E-01 0.562E-01
Total vdW correction in eV: 225.7660233
DAV: 6 -0.244501549124E+04 -0.86934E-02 -0.16401E-02 1809 0.225E-01 0.444E-01
Total vdW correction in eV: 225.7631725
DAV: 7 -0.244501478936E+04 0.70188E-03 -0.98763E-03 2025 0.155E-01 0.282E-01
Total vdW correction in eV: 225.7629255
DAV: 8 -0.244501383266E+04 0.95670E-03 -0.20404E-03 1881 0.742E-02 0.130E-01
Total vdW correction in eV: 225.7631418
DAV: 9 -0.244501374239E+04 0.90267E-04 -0.52488E-04 1791 0.350E-02 0.921E-02
Total vdW correction in eV: 225.7627740
DAV: 10 -0.244501362650E+04 0.11589E-03 -0.24034E-04 1827 0.234E-02 0.283E-02
Total vdW correction in eV: 225.7625733
DAV: 11 -0.244501362024E+04 0.62565E-05 -0.66191E-05 1935 0.106E-02
Total vdW correction in eV: 225.7623742
Total vdW correction in eV: 225.7624692
82 F= -.24450136E+04 E0= -.24450115E+04 d E =-.478271E+00
trial-energy change: -0.478271 1 .order -0.483411 -0.773617 -0.193205
step: 0.3536(harm= 0.3468) dis= 0.05618 next Energy= -2445.048042 (dE=-0.513E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.7819402
DAV: 1 -0.244500342832E+04 0.10198E-01 -0.30037E+01 1728 0.649E+00 0.125E+00
Total vdW correction in eV: 225.7762694
DAV: 2 -0.244505867799E+04 -0.55250E-01 -0.61719E-01 1836 0.843E-01 0.978E-01
Total vdW correction in eV: 225.7779893
DAV: 3 -0.244505290724E+04 0.57708E-02 -0.26995E-02 1935 0.254E-01 0.834E-01
Total vdW correction in eV: 225.7734828
DAV: 4 -0.244505098807E+04 0.19192E-02 -0.12372E-02 1863 0.190E-01 0.581E-01
Total vdW correction in eV: 225.7720348
DAV: 5 -0.244505124817E+04 -0.26011E-03 -0.90038E-03 1782 0.170E-01 0.518E-01
Total vdW correction in eV: 225.7700278
DAV: 6 -0.244504761164E+04 0.36365E-02 -0.37737E-03 1782 0.121E-01 0.101E-01
Total vdW correction in eV: 225.7690866
DAV: 7 -0.244504758218E+04 0.29461E-04 -0.12704E-03 1764 0.481E-02 0.513E-02
Total vdW correction in eV: 225.7690420
DAV: 8 -0.244504755317E+04 0.29010E-04 -0.19966E-04 1962 0.203E-02 0.279E-02
Total vdW correction in eV: 225.7690167
DAV: 9 -0.244504754287E+04 0.10304E-04 -0.44534E-05 1836 0.999E-03 0.141E-02
Total vdW correction in eV: 225.7687999
DAV: 10 -0.244504754009E+04 0.27770E-05 -0.15069E-05 1242 0.596E-03
Total vdW correction in eV: 225.7687948
Total vdW correction in eV: 225.7687728
83 F= -.24450475E+04 E0= -.24450456E+04 d E =-.512191E+00
curvature: -2.45 expect dE=-0.704E+01 dE for cont linesearch -0.677E-05
trial: gam= 0.96235 g(F)= 0.288E+01 g(S)= 0.000E+00 ort =-0.108E-01 (trialstep = 0.279E+00)
search vector abs. value= 0.420E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.8335388
DAV: 1 -0.244516960157E+04 -0.12206E+00 -0.26924E+02 1728 0.194E+01 0.369E+00
Total vdW correction in eV: 225.8328999
DAV: 2 -0.244561782906E+04 -0.44823E+00 -0.55123E+00 1863 0.248E+00 0.254E+00
Total vdW correction in eV: 225.8364805
DAV: 3 -0.244561396611E+04 0.38629E-02 -0.27636E-01 2016 0.693E-01 0.200E+00
Total vdW correction in eV: 225.8408425
DAV: 4 -0.244558623087E+04 0.27735E-01 -0.98519E-02 1935 0.518E-01 0.162E+00
Total vdW correction in eV: 225.8304656
DAV: 5 -0.244559507327E+04 -0.88424E-02 -0.11132E-01 2034 0.479E-01 0.870E-01
Total vdW correction in eV: 225.8280290
DAV: 6 -0.244557986053E+04 0.15213E-01 -0.28873E-02 1908 0.249E-01 0.651E-01
Total vdW correction in eV: 225.8280835
DAV: 7 -0.244557266932E+04 0.71912E-02 -0.14430E-02 1989 0.191E-01 0.178E-01
Total vdW correction in eV: 225.8264567
DAV: 8 -0.244557296676E+04 -0.29744E-03 -0.55535E-03 1818 0.899E-02 0.107E-01
Total vdW correction in eV: 225.8255331
DAV: 9 -0.244557281271E+04 0.15405E-03 -0.53267E-04 1962 0.331E-02 0.565E-02
Total vdW correction in eV: 225.8244183
DAV: 10 -0.244557278659E+04 0.26118E-04 -0.19960E-04 1800 0.202E-02 0.477E-02
Total vdW correction in eV: 225.8240841
DAV: 11 -0.244557275909E+04 0.27505E-04 -0.53189E-05 1791 0.118E-02 0.112E-02
Total vdW correction in eV: 225.8238538
DAV: 12 -0.244557275470E+04 0.43901E-05 -0.23770E-05 1449 0.654E-03
Total vdW correction in eV: 225.8236062
Total vdW correction in eV: 225.8237943
84 F= -.24455728E+04 E0= -.24455726E+04 d E =-.525215E+00
trial-energy change: -0.525215 1 .order -0.524951 -0.799356 -0.250547
step: 0.4062(harm= 0.4062) dis= 0.07015 next Energy= -2445.629682 (dE=-0.582E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.8522119
DAV: 1 -0.244554745018E+04 0.25309E-01 -0.56173E+01 1728 0.886E+00 0.166E+00
Total vdW correction in eV: 225.8536576
DAV: 2 -0.244563972482E+04 -0.92275E-01 -0.11292E+00 1845 0.113E+00 0.115E+00
Total vdW correction in eV: 225.8532455
DAV: 3 -0.244563865764E+04 0.10672E-02 -0.36871E-02 1935 0.314E-01 0.939E-01
Total vdW correction in eV: 225.8542447
DAV: 4 -0.244563361064E+04 0.50470E-02 -0.17904E-02 1854 0.242E-01 0.728E-01
Total vdW correction in eV: 225.8489004
DAV: 5 -0.244563552354E+04 -0.19129E-02 -0.19688E-02 1944 0.218E-01 0.571E-01
Total vdW correction in eV: 225.8484205
DAV: 6 -0.244562964607E+04 0.58775E-02 -0.68007E-03 1971 0.132E-01 0.166E-01
Total vdW correction in eV: 225.8479376
DAV: 7 -0.244562958839E+04 0.57677E-04 -0.23110E-03 1971 0.611E-02 0.928E-02
Total vdW correction in eV: 225.8474757
DAV: 8 -0.244562953831E+04 0.50085E-04 -0.52373E-04 1791 0.309E-02 0.450E-02
Total vdW correction in eV: 225.8472447
DAV: 9 -0.244562953191E+04 0.63955E-05 -0.98322E-05 1917 0.165E-02
Total vdW correction in eV: 225.8460298
Total vdW correction in eV: 225.8470267
85 F= -.24456295E+04 E0= -.24456297E+04 d E =-.581992E+00
curvature: -2.97 expect dE=-0.988E+01 dE for cont linesearch -0.129E-04
trial: gam= 1.14237 g(F)= 0.332E+01 g(S)= 0.000E+00 ort =-0.135E-01 (trialstep = 0.220E+00)
search vector abs. value= 0.581E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.9051992
DAV: 1 -0.244578333964E+04 -0.15380E+00 -0.22845E+02 1728 0.179E+01 0.342E+00
Total vdW correction in eV: 225.9102005
DAV: 2 -0.244617285857E+04 -0.38952E+00 -0.48718E+00 1881 0.232E+00 0.249E+00
Total vdW correction in eV: 225.9197437
DAV: 3 -0.244614915584E+04 0.23703E-01 -0.38026E-01 1980 0.673E-01 0.194E+00
Total vdW correction in eV: 225.9166462
DAV: 4 -0.244613773123E+04 0.11425E-01 -0.80667E-02 1881 0.512E-01 0.134E+00
Total vdW correction in eV: 225.9163336
DAV: 5 -0.244615245898E+04 -0.14728E-01 -0.14653E-01 1926 0.430E-01 0.216E+00
Total vdW correction in eV: 225.9124331
DAV: 6 -0.244612047135E+04 0.31988E-01 -0.41454E-01 2016 0.324E-01 0.432E-01
Total vdW correction in eV: 225.9093073
DAV: 7 -0.244612182314E+04 -0.13518E-02 -0.95364E-03 1827 0.127E-01 0.247E-01
Total vdW correction in eV: 225.9083023
DAV: 8 -0.244612101914E+04 0.80399E-03 -0.21430E-03 2025 0.664E-02 0.884E-02
Total vdW correction in eV: 225.9074913
DAV: 9 -0.244612095157E+04 0.67572E-04 -0.57981E-04 1863 0.324E-02 0.358E-02
Total vdW correction in eV: 225.9069402
DAV: 10 -0.244612093950E+04 0.12071E-04 -0.80277E-05 1845 0.133E-02 0.231E-02
Total vdW correction in eV: 225.9066524
DAV: 11 -0.244612092972E+04 0.97851E-05 -0.17654E-05 1350 0.676E-03
Total vdW correction in eV: 225.9064599
Total vdW correction in eV: 225.9065537
86 F= -.24461209E+04 E0= -.24461213E+04 d E =-.491398E+00
trial-energy change: -0.491398 1 .order -0.488081 -0.727244 -0.248919
step: 0.3278(harm= 0.3345) dis= 0.06720 next Energy= -2446.182308 (dE=-0.553E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.9337627
DAV: 1 -0.244610334001E+04 0.17599E-01 -0.54916E+01 1728 0.878E+00 0.165E+00
Total vdW correction in eV: 225.9376257
DAV: 2 -0.244619615141E+04 -0.92811E-01 -0.11041E+00 1845 0.113E+00 0.123E+00
Total vdW correction in eV: 225.9408134
DAV: 3 -0.244619277422E+04 0.33772E-02 -0.39484E-02 1962 0.336E-01 0.103E+00
Total vdW correction in eV: 225.9382277
DAV: 4 -0.244618720547E+04 0.55688E-02 -0.20935E-02 1845 0.258E-01 0.693E-01
Total vdW correction in eV: 225.9377818
DAV: 5 -0.244618901323E+04 -0.18078E-02 -0.23332E-02 1908 0.214E-01 0.816E-01
Total vdW correction in eV: 225.9354210
DAV: 6 -0.244618293771E+04 0.60755E-02 -0.13320E-02 2025 0.153E-01 0.177E-01
Total vdW correction in eV: 225.9346971
DAV: 7 -0.244618290575E+04 0.31962E-04 -0.19800E-03 1764 0.607E-02 0.855E-02
Total vdW correction in eV: 225.9344745
DAV: 8 -0.244618281690E+04 0.88843E-04 -0.43293E-04 2025 0.299E-02 0.360E-02
Total vdW correction in eV: 225.9341267
DAV: 9 -0.244618280109E+04 0.15816E-04 -0.11403E-04 1827 0.143E-02 0.184E-02
Total vdW correction in eV: 225.9339729
DAV: 10 -0.244618279653E+04 0.45530E-05 -0.22375E-05 1413 0.685E-03
Total vdW correction in eV: 225.9337207
Total vdW correction in eV: 225.9338725
87 F= -.24461828E+04 E0= -.24461830E+04 d E =-.553265E+00
curvature: -2.93 expect dE=-0.869E+01 dE for cont linesearch -0.419E-05
trial: gam= 0.89009 g(F)= 0.297E+01 g(S)= 0.000E+00 ort = 0.911E-02 (trialstep = 0.242E+00)
search vector abs. value= 0.490E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.9859752
DAV: 1 -0.244628096127E+04 -0.98160E-01 -0.23304E+02 1728 0.181E+01 0.342E+00
Total vdW correction in eV: 225.9758327
DAV: 2 -0.244667795856E+04 -0.39700E+00 -0.48527E+00 1845 0.231E+00 0.233E+00
Total vdW correction in eV: 225.9793747
DAV: 3 -0.244665215825E+04 0.25800E-01 -0.14676E-01 1971 0.534E-01 0.154E+00
Total vdW correction in eV: 225.9715433
DAV: 4 -0.244666334272E+04 -0.11184E-01 -0.12788E-01 1980 0.506E-01 0.110E+00
Total vdW correction in eV: 225.9655146
DAV: 5 -0.244665797574E+04 0.53670E-02 -0.44266E-02 1836 0.350E-01 0.860E-01
Total vdW correction in eV: 225.9672560
DAV: 6 -0.244664528661E+04 0.12689E-01 -0.18549E-02 1863 0.195E-01 0.419E-01
Total vdW correction in eV: 225.9662675
DAV: 7 -0.244664262614E+04 0.26605E-02 -0.83540E-03 1881 0.153E-01 0.191E-01
Total vdW correction in eV: 225.9646752
DAV: 8 -0.244664261096E+04 0.15188E-04 -0.40974E-03 1818 0.818E-02 0.980E-02
Total vdW correction in eV: 225.9641147
DAV: 9 -0.244664249843E+04 0.11253E-03 -0.44222E-04 1863 0.284E-02 0.521E-02
Total vdW correction in eV: 225.9634955
DAV: 10 -0.244664247047E+04 0.27959E-04 -0.17192E-04 1899 0.205E-02 0.389E-02
Total vdW correction in eV: 225.9631559
DAV: 11 -0.244664245274E+04 0.17726E-04 -0.46760E-05 1593 0.102E-02 0.126E-02
Total vdW correction in eV: 225.9630183
DAV: 12 -0.244664244918E+04 0.35632E-05 -0.13055E-05 1287 0.547E-03
Total vdW correction in eV: 225.9628566
Total vdW correction in eV: 225.9629568
88 F= -.24466424E+04 E0= -.24466432E+04 d E =-.459653E+00
trial-energy change: -0.459653 1 .order -0.462835 -0.719144 -0.206527
step: 0.3443(harm= 0.3389) dis= 0.06539 next Energy= -2446.686140 (dE=-0.503E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 225.9841822
DAV: 1 -0.244662205643E+04 0.20396E-01 -0.42222E+01 1728 0.768E+00 0.143E+00
Total vdW correction in eV: 225.9811659
DAV: 2 -0.244669306617E+04 -0.71010E-01 -0.86008E-01 1818 0.975E-01 0.985E-01
Total vdW correction in eV: 225.9807152
DAV: 3 -0.244668901625E+04 0.40499E-02 -0.25167E-02 1908 0.232E-01 0.678E-01
Total vdW correction in eV: 225.9770075
DAV: 4 -0.244669076166E+04 -0.17454E-02 -0.17019E-02 1962 0.216E-01 0.540E-01
Total vdW correction in eV: 225.9752735
DAV: 5 -0.244668618490E+04 0.45768E-02 -0.85536E-03 1773 0.139E-01 0.177E-01
Total vdW correction in eV: 225.9743004
DAV: 6 -0.244668613993E+04 0.44974E-04 -0.29363E-03 1962 0.709E-02 0.119E-01
Total vdW correction in eV: 225.9745336
DAV: 7 -0.244668607898E+04 0.60947E-04 -0.77106E-04 1791 0.392E-02 0.930E-02
Total vdW correction in eV: 225.9743562
DAV: 8 -0.244668597971E+04 0.99270E-04 -0.21290E-04 1827 0.212E-02 0.376E-02
Total vdW correction in eV: 225.9741567
DAV: 9 -0.244668596262E+04 0.17088E-04 -0.66313E-05 1773 0.123E-02 0.190E-02
Total vdW correction in eV: 225.9740059
DAV: 10 -0.244668595866E+04 0.39627E-05 -0.24782E-05 1350 0.748E-03
Total vdW correction in eV: 225.9738034
Total vdW correction in eV: 225.9739444
89 F= -.24466860E+04 E0= -.24466869E+04 d E =-.503162E+00
curvature: -2.78 expect dE=-0.663E+01 dE for cont linesearch -0.111E-05
trial: gam= 0.81569 g(F)= 0.239E+01 g(S)= 0.000E+00 ort =-0.442E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.350E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.0192265
DAV: 1 -0.244677596396E+04 -0.90001E-01 -0.20055E+02 1728 0.167E+01 0.318E+00
Total vdW correction in eV: 226.0183279
DAV: 2 -0.244712665402E+04 -0.35069E+00 -0.41989E+00 1845 0.216E+00 0.228E+00
Total vdW correction in eV: 226.0178185
DAV: 3 -0.244713308909E+04 -0.64351E-02 -0.28792E-01 1989 0.630E-01 0.191E+00
Total vdW correction in eV: 226.0218335
DAV: 4 -0.244709017658E+04 0.42913E-01 -0.10586E-01 1899 0.449E-01 0.974E-01
Total vdW correction in eV: 226.0135657
DAV: 5 -0.244709008361E+04 0.92969E-04 -0.48297E-02 1845 0.295E-01 0.266E-01
Total vdW correction in eV: 226.0115165
DAV: 6 -0.244709030446E+04 -0.22085E-03 -0.88061E-03 2016 0.137E-01 0.253E-01
Total vdW correction in eV: 226.0101537
DAV: 7 -0.244708963813E+04 0.66633E-03 -0.25377E-03 1872 0.721E-02 0.137E-01
Total vdW correction in eV: 226.0092260
DAV: 8 -0.244708939012E+04 0.24801E-03 -0.82838E-04 1818 0.434E-02 0.566E-02
Total vdW correction in eV: 226.0087325
DAV: 9 -0.244708935557E+04 0.34547E-04 -0.23094E-04 1917 0.213E-02 0.269E-02
Total vdW correction in eV: 226.0082789
DAV: 10 -0.244708934406E+04 0.11508E-04 -0.83081E-05 1890 0.127E-02 0.108E-02
Total vdW correction in eV: 226.0081684
DAV: 11 -0.244708933940E+04 0.46679E-05 -0.10191E-05 1323 0.508E-03
Total vdW correction in eV: 226.0079765
Total vdW correction in eV: 226.0080852
90 F= -.24470893E+04 E0= -.24470922E+04 d E =-.403381E+00
trial-energy change: -0.403381 1 .order -0.403024 -0.624495 -0.181552
step: 0.3695(harm= 0.3695) dis= 0.06068 next Energy= -2447.126189 (dE=-0.440E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.0257813
DAV: 1 -0.244707458118E+04 0.14763E-01 -0.33720E+01 1728 0.687E+00 0.129E+00
Total vdW correction in eV: 226.0262964
DAV: 2 -0.244713310200E+04 -0.58521E-01 -0.69477E-01 1827 0.882E-01 0.927E-01
Total vdW correction in eV: 226.0245116
DAV: 3 -0.244713464001E+04 -0.15380E-02 -0.30396E-02 1935 0.256E-01 0.852E-01
Total vdW correction in eV: 226.0258142
DAV: 4 -0.244712746270E+04 0.71773E-02 -0.15576E-02 1854 0.191E-01 0.458E-01
Total vdW correction in eV: 226.0220921
DAV: 5 -0.244712747750E+04 -0.14797E-04 -0.10207E-02 1809 0.146E-01 0.269E-01
Total vdW correction in eV: 226.0219350
DAV: 6 -0.244712630503E+04 0.11725E-02 -0.28621E-03 2025 0.820E-02 0.859E-02
Total vdW correction in eV: 226.0213392
DAV: 7 -0.244712624189E+04 0.63142E-04 -0.64274E-04 1827 0.353E-02 0.452E-02
Total vdW correction in eV: 226.0210617
DAV: 8 -0.244712621615E+04 0.25740E-04 -0.18307E-04 1917 0.180E-02 0.235E-02
Total vdW correction in eV: 226.0208438
DAV: 9 -0.244712620886E+04 0.72807E-05 -0.34393E-05 1611 0.898E-03
Total vdW correction in eV: 226.0205370
Total vdW correction in eV: 226.0206782
91 F= -.24471262E+04 E0= -.24471298E+04 d E =-.440250E+00
curvature: -2.71 expect dE=-0.626E+01 dE for cont linesearch -0.375E-05
trial: gam= 0.95108 g(F)= 0.231E+01 g(S)= 0.000E+00 ort =-0.695E-02 (trialstep = 0.284E+00)
search vector abs. value= 0.339E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.0672414
DAV: 1 -0.244713999722E+04 -0.13781E-01 -0.22695E+02 1728 0.178E+01 0.346E+00
Total vdW correction in eV: 226.0709390
DAV: 2 -0.244754267282E+04 -0.40268E+00 -0.49210E+00 1854 0.236E+00 0.252E+00
Total vdW correction in eV: 226.0817779
DAV: 3 -0.244751826255E+04 0.24410E-01 -0.27513E-01 1971 0.696E-01 0.207E+00
Total vdW correction in eV: 226.0770699
DAV: 4 -0.244750311943E+04 0.15143E-01 -0.12563E-01 1899 0.514E-01 0.138E+00
Total vdW correction in eV: 226.0752061
DAV: 5 -0.244749261889E+04 0.10501E-01 -0.85077E-02 1863 0.398E-01 0.900E-01
Total vdW correction in eV: 226.0716604
DAV: 6 -0.244748727988E+04 0.53390E-02 -0.76234E-02 2025 0.252E-01 0.364E-01
Total vdW correction in eV: 226.0715467
DAV: 7 -0.244748540670E+04 0.18732E-02 -0.59646E-03 1845 0.112E-01 0.187E-01
Total vdW correction in eV: 226.0708323
DAV: 8 -0.244748494451E+04 0.46219E-03 -0.23569E-03 1944 0.677E-02 0.743E-02
Total vdW correction in eV: 226.0704479
DAV: 9 -0.244748489681E+04 0.47698E-04 -0.52044E-04 1818 0.303E-02 0.366E-02
Total vdW correction in eV: 226.0702668
DAV: 10 -0.244748487971E+04 0.17098E-04 -0.90701E-05 1953 0.122E-02 0.163E-02
Total vdW correction in eV: 226.0702422
DAV: 11 -0.244748487066E+04 0.90454E-05 -0.12069E-05 1233 0.570E-03
Total vdW correction in eV: 226.0705821
Total vdW correction in eV: 226.0702924
92 F= -.24474849E+04 E0= -.24474879E+04 d E =-.358662E+00
trial-energy change: -0.358662 1 .order -0.354116 -0.652490 -0.055743
step: 0.3088(harm= 0.3101) dis= 0.05050 next Energy= -2447.487354 (dE=-0.361E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.0742815
DAV: 1 -0.244748466469E+04 0.21502E-03 -0.17987E+00 1746 0.159E+00 0.303E-01
Total vdW correction in eV: 226.0747806
DAV: 2 -0.244748793142E+04 -0.32667E-02 -0.37506E-02 1782 0.209E-01 0.230E-01
Total vdW correction in eV: 226.0751977
DAV: 3 -0.244748785531E+04 0.76102E-04 -0.15929E-03 1809 0.641E-02 0.196E-01
Total vdW correction in eV: 226.0746887
DAV: 4 -0.244748752928E+04 0.32604E-03 -0.93175E-04 1782 0.477E-02 0.125E-01
Total vdW correction in eV: 226.0748376
DAV: 5 -0.244748747539E+04 0.53889E-04 -0.85684E-04 1863 0.401E-02 0.986E-02
Total vdW correction in eV: 226.0745365
DAV: 6 -0.244748734001E+04 0.13537E-03 -0.32554E-04 1827 0.251E-02 0.213E-02
Total vdW correction in eV: 226.0745759
DAV: 7 -0.244748733699E+04 0.30283E-05 -0.52334E-05 1746 0.943E-03
Total vdW correction in eV: 226.0746241
Total vdW correction in eV: 226.0745889
93 F= -.24474873E+04 E0= -.24474903E+04 d E =-.361128E+00
curvature: -2.28 expect dE=-0.493E+01 dE for cont linesearch -0.458E-06
trial: gam= 0.94045 g(F)= 0.216E+01 g(S)= 0.000E+00 ort =-0.261E-02 (trialstep = 0.289E+00)
search vector abs. value= 0.322E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.1225063
DAV: 1 -0.244749720449E+04 -0.98645E-02 -0.22222E+02 1728 0.177E+01 0.332E+00
Total vdW correction in eV: 226.1168613
DAV: 2 -0.244789015797E+04 -0.39295E+00 -0.47355E+00 1863 0.228E+00 0.234E+00
Total vdW correction in eV: 226.1175858
DAV: 3 -0.244787652275E+04 0.13635E-01 -0.16653E-01 1962 0.604E-01 0.174E+00
Total vdW correction in eV: 226.1189017
DAV: 4 -0.244786684423E+04 0.96785E-02 -0.10354E-01 1899 0.475E-01 0.147E+00
Total vdW correction in eV: 226.1097003
DAV: 5 -0.244786202854E+04 0.48157E-02 -0.10558E-01 1971 0.424E-01 0.687E-01
Total vdW correction in eV: 226.1087255
DAV: 6 -0.244785280613E+04 0.92224E-02 -0.24518E-02 1926 0.213E-01 0.382E-01
Total vdW correction in eV: 226.1090649
DAV: 7 -0.244785105241E+04 0.17537E-02 -0.10471E-02 2034 0.140E-01 0.198E-01
Total vdW correction in eV: 226.1080456
DAV: 8 -0.244785080991E+04 0.24250E-03 -0.35749E-03 1791 0.760E-02 0.958E-02
Total vdW correction in eV: 226.1079989
DAV: 9 -0.244785066817E+04 0.14174E-03 -0.48853E-04 1953 0.310E-02 0.389E-02
Total vdW correction in eV: 226.1078233
DAV: 10 -0.244785065197E+04 0.16203E-04 -0.14642E-04 1872 0.168E-02 0.213E-02
Total vdW correction in eV: 226.1079426
DAV: 11 -0.244785064424E+04 0.77304E-05 -0.25301E-05 1512 0.721E-03
Total vdW correction in eV: 226.1087984
Total vdW correction in eV: 226.1080308
94 F= -.24478506E+04 E0= -.24478551E+04 d E =-.363307E+00
trial-energy change: -0.363307 1 .order -0.364973 -0.622852 -0.107095
step: 0.3500(harm= 0.3486) dis= 0.05751 next Energy= -2447.862015 (dE=-0.375E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.1178899
DAV: 1 -0.244784652014E+04 0.41318E-02 -0.10057E+01 1728 0.376E+00 0.695E-01
Total vdW correction in eV: 226.1172168
DAV: 2 -0.244786410651E+04 -0.17586E-01 -0.20777E-01 1764 0.482E-01 0.493E-01
Total vdW correction in eV: 226.1162554
DAV: 3 -0.244786362423E+04 0.48228E-03 -0.69123E-03 1872 0.130E-01 0.385E-01
Total vdW correction in eV: 226.1163750
DAV: 4 -0.244786291483E+04 0.70941E-03 -0.44418E-03 1809 0.104E-01 0.299E-01
Total vdW correction in eV: 226.1145884
DAV: 5 -0.244786263355E+04 0.28128E-03 -0.43331E-03 1818 0.897E-02 0.207E-01
Total vdW correction in eV: 226.1148098
DAV: 6 -0.244786195095E+04 0.68260E-03 -0.15349E-03 1845 0.537E-02 0.451E-02
Total vdW correction in eV: 226.1147635
DAV: 7 -0.244786194665E+04 0.43003E-05 -0.28855E-04 1872 0.214E-02 0.261E-02
Total vdW correction in eV: 226.1148616
DAV: 8 -0.244786193838E+04 0.82687E-05 -0.54149E-05 1926 0.947E-03
Total vdW correction in eV: 226.1154498
Total vdW correction in eV: 226.1149268
95 F= -.24478619E+04 E0= -.24478668E+04 d E =-.374601E+00
curvature: -2.60 expect dE=-0.480E+01 dE for cont linesearch -0.570E-07
trial: gam= 0.87491 g(F)= 0.185E+01 g(S)= 0.000E+00 ort =-0.840E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.265E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.1621237
DAV: 1 -0.244790749886E+04 -0.45552E-01 -0.19766E+02 1728 0.167E+01 0.311E+00
Total vdW correction in eV: 226.1624449
DAV: 2 -0.244824554076E+04 -0.33804E+00 -0.41200E+00 1872 0.213E+00 0.212E+00
Total vdW correction in eV: 226.1626074
DAV: 3 -0.244823595837E+04 0.95824E-02 -0.13483E-01 1935 0.531E-01 0.156E+00
Total vdW correction in eV: 226.1654686
DAV: 4 -0.244823612974E+04 -0.17137E-03 -0.10508E-01 1926 0.449E-01 0.160E+00
Total vdW correction in eV: 226.1575160
DAV: 5 -0.244822426068E+04 0.11869E-01 -0.10458E-01 1935 0.394E-01 0.593E-01
Total vdW correction in eV: 226.1556745
DAV: 6 -0.244821782792E+04 0.64328E-02 -0.18022E-02 1953 0.193E-01 0.377E-01
Total vdW correction in eV: 226.1552574
DAV: 7 -0.244821596275E+04 0.18652E-02 -0.68031E-03 1836 0.120E-01 0.122E-01
Total vdW correction in eV: 226.1540911
DAV: 8 -0.244821592403E+04 0.38718E-04 -0.21559E-03 1800 0.585E-02 0.682E-02
Total vdW correction in eV: 226.1537768
DAV: 9 -0.244821589545E+04 0.28581E-04 -0.28517E-04 1971 0.253E-02 0.602E-02
Total vdW correction in eV: 226.1533365
DAV: 10 -0.244821584882E+04 0.46627E-04 -0.10925E-04 1836 0.159E-02 0.173E-02
Total vdW correction in eV: 226.1531884
DAV: 11 -0.244821584166E+04 0.71593E-05 -0.45398E-05 1809 0.828E-03
Total vdW correction in eV: 226.1533839
Total vdW correction in eV: 226.1531720
96 F= -.24482158E+04 E0= -.24482213E+04 d E =-.353903E+00
trial-energy change: -0.353903 1 .order -0.354017 -0.556179 -0.151856
step: 0.4139(harm= 0.4139) dis= 0.06186 next Energy= -2448.244473 (dE=-0.383E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.1701808
DAV: 1 -0.244820173802E+04 0.14111E-01 -0.27908E+01 1728 0.626E+00 0.116E+00
Total vdW correction in eV: 226.1710388
DAV: 2 -0.244824893534E+04 -0.47197E-01 -0.57110E-01 1800 0.796E-01 0.794E-01
Total vdW correction in eV: 226.1693858
DAV: 3 -0.244824780671E+04 0.11286E-02 -0.18850E-02 1836 0.199E-01 0.607E-01
Total vdW correction in eV: 226.1702710
DAV: 4 -0.244824782968E+04 -0.22969E-04 -0.14950E-02 1881 0.171E-01 0.594E-01
Total vdW correction in eV: 226.1671656
DAV: 5 -0.244824549737E+04 0.23323E-02 -0.12114E-02 1800 0.145E-01 0.274E-01
Total vdW correction in eV: 226.1667942
DAV: 6 -0.244824431397E+04 0.11834E-02 -0.27315E-03 1836 0.786E-02 0.889E-02
Total vdW correction in eV: 226.1664476
DAV: 7 -0.244824425380E+04 0.60168E-04 -0.73481E-04 1854 0.377E-02 0.422E-02
Total vdW correction in eV: 226.1663354
DAV: 8 -0.244824423434E+04 0.19467E-04 -0.18306E-04 1890 0.171E-02 0.230E-02
Total vdW correction in eV: 226.1662135
DAV: 9 -0.244824422742E+04 0.69120E-05 -0.26527E-05 1503 0.841E-03
Total vdW correction in eV: 226.1661059
Total vdW correction in eV: 226.1661420
97 F= -.24482442E+04 E0= -.24482498E+04 d E =-.382289E+00
curvature: -2.96 expect dE=-0.546E+01 dE for cont linesearch -0.525E-06
trial: gam= 0.99731 g(F)= 0.184E+01 g(S)= 0.000E+00 ort =-0.217E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.282E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2082151
DAV: 1 -0.244825305298E+04 -0.88186E-02 -0.21300E+02 1728 0.173E+01 0.331E+00
Total vdW correction in eV: 226.2157814
DAV: 2 -0.244861600958E+04 -0.36296E+00 -0.45301E+00 1872 0.224E+00 0.233E+00
Total vdW correction in eV: 226.2232431
DAV: 3 -0.244859563982E+04 0.20370E-01 -0.31754E-01 1971 0.617E-01 0.169E+00
Total vdW correction in eV: 226.2200708
DAV: 4 -0.244858961423E+04 0.60256E-02 -0.78946E-02 1890 0.479E-01 0.120E+00
Total vdW correction in eV: 226.2212124
DAV: 5 -0.244859825385E+04 -0.86396E-02 -0.12917E-01 1881 0.405E-01 0.180E+00
Total vdW correction in eV: 226.2174286
DAV: 6 -0.244857474102E+04 0.23513E-01 -0.26612E-01 1935 0.290E-01 0.373E-01
Total vdW correction in eV: 226.2152725
DAV: 7 -0.244857496381E+04 -0.22280E-03 -0.79200E-03 1836 0.115E-01 0.214E-01
Total vdW correction in eV: 226.2146547
DAV: 8 -0.244857429893E+04 0.66489E-03 -0.21795E-03 2007 0.656E-02 0.733E-02
Total vdW correction in eV: 226.2142552
DAV: 9 -0.244857425146E+04 0.47470E-04 -0.52613E-04 1836 0.305E-02 0.368E-02
Total vdW correction in eV: 226.2139629
DAV: 10 -0.244857423940E+04 0.12053E-04 -0.82934E-05 1908 0.129E-02 0.213E-02
Total vdW correction in eV: 226.2138795
DAV: 11 -0.244857423065E+04 0.87555E-05 -0.14389E-05 1341 0.604E-03
Total vdW correction in eV: 226.2140537
Total vdW correction in eV: 226.2138867
98 F= -.24485742E+04 E0= -.24485794E+04 d E =-.330003E+00
trial-energy change: -0.330003 1 .order -0.326563 -0.559620 -0.093505
step: 0.3620(harm= 0.3650) dis= 0.05295 next Energy= -2448.583164 (dE=-0.339E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2215683
DAV: 1 -0.244857182021E+04 0.24192E-02 -0.77444E+00 1728 0.329E+00 0.622E-01
Total vdW correction in eV: 226.2234909
DAV: 2 -0.244858511796E+04 -0.13298E-01 -0.15731E-01 1764 0.425E-01 0.448E-01
Total vdW correction in eV: 226.2237114
DAV: 3 -0.244858451980E+04 0.59815E-03 -0.56098E-03 1872 0.121E-01 0.335E-01
Total vdW correction in eV: 226.2230826
DAV: 4 -0.244858360641E+04 0.91339E-03 -0.26423E-03 1809 0.926E-02 0.204E-01
Total vdW correction in eV: 226.2231903
DAV: 5 -0.244858389339E+04 -0.28698E-03 -0.32823E-03 1746 0.754E-02 0.253E-01
Total vdW correction in eV: 226.2225417
DAV: 6 -0.244858315032E+04 0.74308E-03 -0.16718E-03 1800 0.488E-02 0.459E-02
Total vdW correction in eV: 226.2224279
DAV: 7 -0.244858313270E+04 0.17615E-04 -0.23305E-04 1764 0.196E-02 0.240E-02
Total vdW correction in eV: 226.2224165
DAV: 8 -0.244858312605E+04 0.66523E-05 -0.53496E-05 1917 0.940E-03
Total vdW correction in eV: 226.2224853
Total vdW correction in eV: 226.2224256
99 F= -.24485831E+04 E0= -.24485883E+04 d E =-.338899E+00
curvature: -2.79 expect dE=-0.556E+01 dE for cont linesearch -0.104E-08
trial: gam= 1.08757 g(F)= 0.200E+01 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.252E+00)
search vector abs. value= 0.353E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2571028
DAV: 1 -0.244859680174E+04 -0.13669E-01 -0.18368E+02 1728 0.160E+01 0.303E+00
Total vdW correction in eV: 226.2529506
DAV: 2 -0.244890997479E+04 -0.31317E+00 -0.37922E+00 1863 0.207E+00 0.222E+00
Total vdW correction in eV: 226.2522075
DAV: 3 -0.244890555835E+04 0.44164E-02 -0.16791E-01 2007 0.609E-01 0.176E+00
Total vdW correction in eV: 226.2532636
DAV: 4 -0.244887850847E+04 0.27050E-01 -0.89914E-02 1890 0.435E-01 0.122E+00
Total vdW correction in eV: 226.2441184
DAV: 5 -0.244888314039E+04 -0.46319E-02 -0.97326E-02 2025 0.390E-01 0.663E-01
Total vdW correction in eV: 226.2420476
DAV: 6 -0.244887517982E+04 0.79606E-02 -0.22070E-02 1863 0.196E-01 0.451E-01
Total vdW correction in eV: 226.2425388
DAV: 7 -0.244887090374E+04 0.42761E-02 -0.95537E-03 2079 0.140E-01 0.120E-01
Total vdW correction in eV: 226.2414981
DAV: 8 -0.244887101827E+04 -0.11452E-03 -0.37485E-03 1845 0.739E-02 0.765E-02
Total vdW correction in eV: 226.2413095
DAV: 9 -0.244887098007E+04 0.38200E-04 -0.31438E-04 1899 0.233E-02 0.571E-02
Total vdW correction in eV: 226.2411036
DAV: 10 -0.244887092537E+04 0.54701E-04 -0.15396E-04 1935 0.179E-02 0.178E-02
Total vdW correction in eV: 226.2411637
DAV: 11 -0.244887091778E+04 0.75898E-05 -0.57113E-05 1854 0.975E-03
Total vdW correction in eV: 226.2422676
Total vdW correction in eV: 226.2412566
100 F= -.24488709E+04 E0= -.24488787E+04 d E =-.287792E+00
trial-energy change: -0.287792 1 .order -0.289952 -0.502407 -0.077497
step: 0.2994(harm= 0.2977) dis= 0.04566 next Energy= -2448.878236 (dE=-0.295E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2475889
DAV: 1 -0.244886862089E+04 0.23045E-02 -0.65836E+00 1728 0.304E+00 0.567E-01
Total vdW correction in eV: 226.2470974
DAV: 2 -0.244888003313E+04 -0.11412E-01 -0.13356E-01 1755 0.391E-01 0.418E-01
Total vdW correction in eV: 226.2460785
DAV: 3 -0.244887988210E+04 0.15103E-03 -0.57546E-03 1881 0.116E-01 0.353E-01
Total vdW correction in eV: 226.2461684
DAV: 4 -0.244887878171E+04 0.11004E-02 -0.35801E-03 1809 0.860E-02 0.230E-01
Total vdW correction in eV: 226.2446220
DAV: 5 -0.244887875637E+04 0.25334E-04 -0.32722E-03 1827 0.749E-02 0.180E-01
Total vdW correction in eV: 226.2446390
DAV: 6 -0.244887820472E+04 0.55166E-03 -0.10377E-03 1890 0.451E-02 0.379E-02
Total vdW correction in eV: 226.2445936
DAV: 7 -0.244887820455E+04 0.16950E-06 -0.21604E-04 1926 0.178E-02 0.218E-02
Total vdW correction in eV: 226.2446568
DAV: 8 -0.244887819818E+04 0.63642E-05 -0.36892E-05 1701 0.797E-03
Total vdW correction in eV: 226.2451375
Total vdW correction in eV: 226.2447108
101 F= -.24488782E+04 E0= -.24488864E+04 d E =-.295072E+00
curvature: -2.63 expect dE=-0.420E+01 dE for cont linesearch -0.724E-07
trial: gam= 0.80645 g(F)= 0.160E+01 g(S)= 0.000E+00 ort =-0.986E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.246E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2778635
DAV: 1 -0.244895676373E+04 -0.78559E-01 -0.13553E+02 1728 0.138E+01 0.259E+00
Total vdW correction in eV: 226.2700969
DAV: 2 -0.244918457556E+04 -0.22781E+00 -0.27797E+00 1872 0.176E+00 0.179E+00
Total vdW correction in eV: 226.2747269
DAV: 3 -0.244917861417E+04 0.59614E-02 -0.11827E-01 1926 0.438E-01 0.157E+00
Total vdW correction in eV: 226.2678815
DAV: 4 -0.244917414665E+04 0.44675E-02 -0.10431E-01 1917 0.382E-01 0.105E+00
Total vdW correction in eV: 226.2613404
DAV: 5 -0.244916666095E+04 0.74857E-02 -0.33905E-02 1845 0.270E-01 0.482E-01
Total vdW correction in eV: 226.2605262
DAV: 6 -0.244916278058E+04 0.38804E-02 -0.96523E-03 2043 0.152E-01 0.309E-01
Total vdW correction in eV: 226.2603431
DAV: 7 -0.244916161291E+04 0.11677E-02 -0.46938E-03 1809 0.918E-02 0.918E-02
Total vdW correction in eV: 226.2592967
DAV: 8 -0.244916156973E+04 0.43178E-04 -0.11207E-03 1773 0.419E-02 0.534E-02
Total vdW correction in eV: 226.2590189
DAV: 9 -0.244916153029E+04 0.39434E-04 -0.12638E-04 1908 0.170E-02 0.281E-02
Total vdW correction in eV: 226.2586934
DAV: 10 -0.244916151549E+04 0.14805E-04 -0.57452E-05 1890 0.100E-02 0.908E-03
Total vdW correction in eV: 226.2586487
DAV: 11 -0.244916151175E+04 0.37377E-05 -0.94545E-06 1368 0.465E-03
Total vdW correction in eV: 226.2588727
Total vdW correction in eV: 226.2586551
102 F= -.24491615E+04 E0= -.24491697E+04 d E =-.283314E+00
trial-energy change: -0.283314 1 .order -0.284424 -0.417033 -0.151816
step: 0.4171(harm= 0.4108) dis= 0.05178 next Energy= -2449.206544 (dE=-0.328E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.2774611
DAV: 1 -0.244913448090E+04 0.27035E-01 -0.48205E+01 1728 0.823E+00 0.154E+00
Total vdW correction in eV: 226.2731724
DAV: 2 -0.244921502257E+04 -0.80542E-01 -0.97562E-01 1836 0.105E+00 0.107E+00
Total vdW correction in eV: 226.2750423
DAV: 3 -0.244921455182E+04 0.47074E-03 -0.45450E-02 1881 0.269E-01 0.101E+00
Total vdW correction in eV: 226.2706940
DAV: 4 -0.244921039151E+04 0.41603E-02 -0.37682E-02 1863 0.231E-01 0.633E-01
Total vdW correction in eV: 226.2665819
DAV: 5 -0.244920739154E+04 0.30000E-02 -0.12914E-02 1773 0.162E-01 0.270E-01
Total vdW correction in eV: 226.2661044
DAV: 6 -0.244920644822E+04 0.94332E-03 -0.34122E-03 1935 0.899E-02 0.143E-01
Total vdW correction in eV: 226.2659691
DAV: 7 -0.244920623862E+04 0.20960E-03 -0.11383E-03 1827 0.468E-02 0.515E-02
Total vdW correction in eV: 226.2656479
DAV: 8 -0.244920620591E+04 0.32713E-04 -0.27392E-04 1791 0.208E-02 0.291E-02
Total vdW correction in eV: 226.2655011
DAV: 9 -0.244920619256E+04 0.13345E-04 -0.39181E-05 1791 0.991E-03 0.139E-02
Total vdW correction in eV: 226.2653813
DAV: 10 -0.244920618872E+04 0.38383E-05 -0.14757E-05 1242 0.534E-03
Total vdW correction in eV: 226.2654991
Total vdW correction in eV: 226.2653727
103 F= -.24492062E+04 E0= -.24492143E+04 d E =-.327991E+00
curvature: -3.15 expect dE=-0.536E+01 dE for cont linesearch -0.196E-05
trial: gam= 1.05381 g(F)= 0.170E+01 g(S)= 0.000E+00 ort =-0.390E-02 (trialstep = 0.248E+00)
search vector abs. value= 0.290E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.3046030
DAV: 1 -0.244928890975E+04 -0.82717E-01 -0.14011E+02 1728 0.141E+01 0.264E+00
Total vdW correction in eV: 226.3097527
DAV: 2 -0.244951638259E+04 -0.22747E+00 -0.28036E+00 1854 0.177E+00 0.179E+00
Total vdW correction in eV: 226.3153207
DAV: 3 -0.244950447243E+04 0.11910E-01 -0.85613E-02 1935 0.430E-01 0.122E+00
Total vdW correction in eV: 226.3091245
DAV: 4 -0.244951419451E+04 -0.97221E-02 -0.67104E-02 1917 0.395E-01 0.110E+00
Total vdW correction in eV: 226.3082973
DAV: 5 -0.244949976680E+04 0.14428E-01 -0.43428E-02 1872 0.284E-01 0.603E-01
Total vdW correction in eV: 226.3058318
DAV: 6 -0.244949645867E+04 0.33081E-02 -0.28316E-02 1953 0.159E-01 0.261E-01
Total vdW correction in eV: 226.3058000
DAV: 7 -0.244949569553E+04 0.76314E-03 -0.37754E-03 1809 0.866E-02 0.106E-01
Total vdW correction in eV: 226.3049811
DAV: 8 -0.244949557362E+04 0.12191E-03 -0.10975E-03 1773 0.423E-02 0.510E-02
Total vdW correction in eV: 226.3046349
DAV: 9 -0.244949554163E+04 0.31995E-04 -0.16540E-04 2025 0.189E-02 0.249E-02
Total vdW correction in eV: 226.3044645
DAV: 10 -0.244949553076E+04 0.10867E-04 -0.50321E-05 1845 0.957E-03 0.783E-03
Total vdW correction in eV: 226.3044239
DAV: 11 -0.244949552712E+04 0.36465E-05 -0.81358E-06 1341 0.426E-03
Total vdW correction in eV: 226.3044047
Total vdW correction in eV: 226.3044049
104 F= -.24494955E+04 E0= -.24495037E+04 d E =-.289338E+00
trial-energy change: -0.289338 1 .order -0.288606 -0.420448 -0.156763
step: 0.3916(harm= 0.3954) dis= 0.05409 next Energy= -2449.541073 (dE=-0.335E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.3260441
DAV: 1 -0.244947238586E+04 0.23145E-01 -0.47050E+01 1728 0.815E+00 0.152E+00
Total vdW correction in eV: 226.3295385
DAV: 2 -0.244954842158E+04 -0.76036E-01 -0.93310E-01 1809 0.102E+00 0.104E+00
Total vdW correction in eV: 226.3315676
DAV: 3 -0.244954477774E+04 0.36438E-02 -0.29303E-02 1881 0.250E-01 0.717E-01
Total vdW correction in eV: 226.3276874
DAV: 4 -0.244954779784E+04 -0.30201E-02 -0.24176E-02 1881 0.230E-01 0.687E-01
Total vdW correction in eV: 226.3270191
DAV: 5 -0.244954184351E+04 0.59543E-02 -0.14978E-02 1800 0.169E-01 0.276E-01
Total vdW correction in eV: 226.3257491
DAV: 6 -0.244954110055E+04 0.74296E-03 -0.45717E-03 1899 0.876E-02 0.127E-01
Total vdW correction in eV: 226.3258632
DAV: 7 -0.244954089964E+04 0.20091E-03 -0.98368E-04 1944 0.439E-02 0.541E-02
Total vdW correction in eV: 226.3255451
DAV: 8 -0.244954086273E+04 0.36912E-04 -0.28704E-04 1818 0.212E-02 0.276E-02
Total vdW correction in eV: 226.3253908
DAV: 9 -0.244954085172E+04 0.11008E-04 -0.45065E-05 1836 0.104E-02 0.112E-02
Total vdW correction in eV: 226.3253090
DAV: 10 -0.244954084882E+04 0.28994E-05 -0.12325E-05 1287 0.490E-03
Total vdW correction in eV: 226.3252017
Total vdW correction in eV: 226.3252767
105 F= -.24495408E+04 E0= -.24495489E+04 d E =-.334660E+00
curvature: -3.37 expect dE=-0.595E+01 dE for cont linesearch -0.114E-05
trial: gam= 1.02283 g(F)= 0.176E+01 g(S)= 0.000E+00 ort =-0.313E-02 (trialstep = 0.250E+00)
search vector abs. value= 0.321E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.3691739
DAV: 1 -0.244959046567E+04 -0.49614E-01 -0.15534E+02 1728 0.148E+01 0.283E+00
Total vdW correction in eV: 226.3693645
DAV: 2 -0.244984390284E+04 -0.25344E+00 -0.31306E+00 1881 0.189E+00 0.203E+00
Total vdW correction in eV: 226.3681139
DAV: 3 -0.244984395245E+04 -0.49615E-04 -0.14966E-01 1980 0.551E-01 0.164E+00
Total vdW correction in eV: 226.3697246
DAV: 4 -0.244981654760E+04 0.27405E-01 -0.77027E-02 1881 0.414E-01 0.948E-01
Total vdW correction in eV: 226.3609538
DAV: 5 -0.244981959465E+04 -0.30470E-02 -0.62293E-02 1953 0.325E-01 0.482E-01
Total vdW correction in eV: 226.3604282
DAV: 6 -0.244981370860E+04 0.58860E-02 -0.13445E-02 1944 0.166E-01 0.249E-01
Total vdW correction in eV: 226.3604200
DAV: 7 -0.244981299463E+04 0.71398E-03 -0.56090E-03 1908 0.103E-01 0.143E-01
Total vdW correction in eV: 226.3593509
DAV: 8 -0.244981286150E+04 0.13313E-03 -0.21119E-03 1818 0.552E-02 0.737E-02
Total vdW correction in eV: 226.3594625
DAV: 9 -0.244981278244E+04 0.79061E-04 -0.32384E-04 1890 0.253E-02 0.354E-02
Total vdW correction in eV: 226.3593920
DAV: 10 -0.244981276068E+04 0.21761E-04 -0.84580E-05 1827 0.130E-02 0.158E-02
Total vdW correction in eV: 226.3595041
DAV: 11 -0.244981275388E+04 0.67988E-05 -0.20915E-05 1512 0.615E-03
Total vdW correction in eV: 226.3603017
Total vdW correction in eV: 226.3596368
106 F= -.24498128E+04 E0= -.24498228E+04 d E =-.271905E+00
trial-energy change: -0.271905 1 .order -0.273247 -0.439778 -0.106716
step: 0.3327(harm= 0.3301) dis= 0.05012 next Energy= -2449.830370 (dE=-0.290E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.3736630
DAV: 1 -0.244980632314E+04 0.64375E-02 -0.17036E+01 1728 0.491E+00 0.928E-01
Total vdW correction in eV: 226.3743422
DAV: 2 -0.244983445563E+04 -0.28132E-01 -0.33926E-01 1809 0.625E-01 0.674E-01
Total vdW correction in eV: 226.3727084
DAV: 3 -0.244983466388E+04 -0.20825E-03 -0.16838E-02 1890 0.185E-01 0.585E-01
Total vdW correction in eV: 226.3730211
DAV: 4 -0.244983132477E+04 0.33391E-02 -0.10036E-02 1827 0.143E-01 0.328E-01
Total vdW correction in eV: 226.3703411
DAV: 5 -0.244983104996E+04 0.27481E-03 -0.67148E-03 1791 0.109E-01 0.189E-01
Total vdW correction in eV: 226.3703884
DAV: 6 -0.244983035551E+04 0.69445E-03 -0.17025E-03 1917 0.600E-02 0.562E-02
Total vdW correction in eV: 226.3702916
DAV: 7 -0.244983033366E+04 0.21848E-04 -0.38281E-04 1926 0.255E-02 0.315E-02
Total vdW correction in eV: 226.3703385
DAV: 8 -0.244983032119E+04 0.12469E-04 -0.79867E-05 1908 0.118E-02 0.153E-02
Total vdW correction in eV: 226.3703531
DAV: 9 -0.244983031647E+04 0.47270E-05 -0.13865E-05 1332 0.664E-03
Total vdW correction in eV: 226.3707718
Total vdW correction in eV: 226.3704305
107 F= -.24498303E+04 E0= -.24498411E+04 d E =-.289468E+00
curvature: -3.00 expect dE=-0.528E+01 dE for cont linesearch -0.187E-06
trial: gam= 0.98085 g(F)= 0.176E+01 g(S)= 0.000E+00 ort =-0.141E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.326E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4170850
DAV: 1 -0.244985691281E+04 -0.26592E-01 -0.17084E+02 1728 0.155E+01 0.299E+00
Total vdW correction in eV: 226.4109533
DAV: 2 -0.245013978859E+04 -0.28288E+00 -0.34559E+00 1890 0.199E+00 0.214E+00
Total vdW correction in eV: 226.4184114
DAV: 3 -0.245013861434E+04 0.11742E-02 -0.18871E-01 2016 0.566E-01 0.199E+00
Total vdW correction in eV: 226.4125042
DAV: 4 -0.245011528407E+04 0.23330E-01 -0.14766E-01 1917 0.459E-01 0.114E+00
Total vdW correction in eV: 226.4056945
DAV: 5 -0.245010652503E+04 0.87590E-02 -0.50438E-02 1890 0.306E-01 0.339E-01
Total vdW correction in eV: 226.4038681
DAV: 6 -0.245010596052E+04 0.56451E-03 -0.99884E-03 1989 0.144E-01 0.208E-01
Total vdW correction in eV: 226.4036147
DAV: 7 -0.245010531403E+04 0.64649E-03 -0.31563E-03 1818 0.810E-02 0.974E-02
Total vdW correction in eV: 226.4029176
DAV: 8 -0.245010521718E+04 0.96849E-04 -0.81812E-04 1890 0.353E-02 0.513E-02
Total vdW correction in eV: 226.4026501
DAV: 9 -0.245010518336E+04 0.33822E-04 -0.15625E-04 1926 0.190E-02 0.221E-02
Total vdW correction in eV: 226.4025384
DAV: 10 -0.245010517673E+04 0.66205E-05 -0.46299E-05 1899 0.905E-03
Total vdW correction in eV: 226.4030391
Total vdW correction in eV: 226.4025749
108 F= -.24501052E+04 E0= -.24501139E+04 d E =-.274860E+00
trial-energy change: -0.274860 1 .order -0.275799 -0.460597 -0.091000
step: 0.3279(harm= 0.3267) dis= 0.05168 next Energy= -2450.116582 (dE=-0.286E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4138393
DAV: 1 -0.245010106897E+04 0.41144E-02 -0.10770E+01 1728 0.390E+00 0.740E-01
Total vdW correction in eV: 226.4128973
DAV: 2 -0.245011913011E+04 -0.18061E-01 -0.21491E-01 1782 0.498E-01 0.537E-01
Total vdW correction in eV: 226.4136586
DAV: 3 -0.245011941306E+04 -0.28295E-03 -0.11171E-02 1872 0.145E-01 0.498E-01
Total vdW correction in eV: 226.4117265
DAV: 4 -0.245011731802E+04 0.20950E-02 -0.74610E-03 1809 0.117E-01 0.278E-01
Total vdW correction in eV: 226.4105103
DAV: 5 -0.245011674700E+04 0.57102E-03 -0.38652E-03 1782 0.836E-02 0.132E-01
Total vdW correction in eV: 226.4100398
DAV: 6 -0.245011651846E+04 0.22854E-03 -0.10340E-03 1953 0.447E-02 0.553E-02
Total vdW correction in eV: 226.4101188
DAV: 7 -0.245011647427E+04 0.44183E-04 -0.21423E-04 1845 0.208E-02 0.248E-02
Total vdW correction in eV: 226.4101168
DAV: 8 -0.245011646742E+04 0.68591E-05 -0.69472E-05 1890 0.104E-02
Total vdW correction in eV: 226.4103557
Total vdW correction in eV: 226.4101335
109 F= -.24501165E+04 E0= -.24501246E+04 d E =-.286151E+00
curvature: -3.03 expect dE=-0.460E+01 dE for cont linesearch -0.479E-07
trial: gam= 0.84943 g(F)= 0.152E+01 g(S)= 0.000E+00 ort =-0.718E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.250E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4509210
DAV: 1 -0.245018408776E+04 -0.67613E-01 -0.14430E+02 1728 0.143E+01 0.272E+00
Total vdW correction in eV: 226.4560652
DAV: 2 -0.245041300609E+04 -0.22892E+00 -0.28606E+00 1872 0.180E+00 0.182E+00
Total vdW correction in eV: 226.4580701
DAV: 3 -0.245039640331E+04 0.16603E-01 -0.86661E-02 1935 0.410E-01 0.108E+00
Total vdW correction in eV: 226.4557689
DAV: 4 -0.245041539729E+04 -0.18994E-01 -0.99687E-02 1935 0.379E-01 0.154E+00
Total vdW correction in eV: 226.4520891
DAV: 5 -0.245039329717E+04 0.22100E-01 -0.88745E-02 1935 0.298E-01 0.361E-01
Total vdW correction in eV: 226.4499857
DAV: 6 -0.245039318225E+04 0.11491E-03 -0.73590E-03 1800 0.119E-01 0.196E-01
Total vdW correction in eV: 226.4499436
DAV: 7 -0.245039269809E+04 0.48416E-03 -0.21704E-03 2025 0.674E-02 0.115E-01
Total vdW correction in eV: 226.4494781
DAV: 8 -0.245039252604E+04 0.17205E-03 -0.69216E-04 1809 0.348E-02 0.490E-02
Total vdW correction in eV: 226.4486986
DAV: 9 -0.245039248114E+04 0.44901E-04 -0.19169E-04 1854 0.191E-02 0.203E-02
Total vdW correction in eV: 226.4484646
DAV: 10 -0.245039247105E+04 0.10094E-04 -0.39409E-05 1836 0.851E-03 0.824E-03
Total vdW correction in eV: 226.4483480
DAV: 11 -0.245039246648E+04 0.45684E-05 -0.69908E-06 1269 0.403E-03
Total vdW correction in eV: 226.4481101
Total vdW correction in eV: 226.4482609
110 F= -.24503925E+04 E0= -.24504007E+04 d E =-.275999E+00
trial-energy change: -0.275999 1 .order -0.275824 -0.418168 -0.133481
step: 0.4043(harm= 0.4043) dis= 0.05806 next Energy= -2450.423584 (dE=-0.307E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4663728
DAV: 1 -0.245037815137E+04 0.14320E-01 -0.31744E+01 1728 0.669E+00 0.126E+00
Total vdW correction in eV: 226.4695049
DAV: 2 -0.245042848273E+04 -0.50331E-01 -0.62494E-01 1818 0.844E-01 0.853E-01
Total vdW correction in eV: 226.4690438
DAV: 3 -0.245042482744E+04 0.36553E-02 -0.19202E-02 1845 0.194E-01 0.508E-01
Total vdW correction in eV: 226.4680661
DAV: 4 -0.245042895585E+04 -0.41284E-02 -0.21410E-02 1827 0.183E-01 0.688E-01
Total vdW correction in eV: 226.4659327
DAV: 5 -0.245042365279E+04 0.53031E-02 -0.15240E-02 1791 0.142E-01 0.155E-01
Total vdW correction in eV: 226.4651765
DAV: 6 -0.245042357018E+04 0.82604E-04 -0.18029E-03 1755 0.593E-02 0.946E-02
Total vdW correction in eV: 226.4651887
DAV: 7 -0.245042344244E+04 0.12774E-03 -0.53075E-04 1971 0.334E-02 0.455E-02
Total vdW correction in eV: 226.4650360
DAV: 8 -0.245042341670E+04 0.25734E-04 -0.15451E-04 1854 0.156E-02 0.235E-02
Total vdW correction in eV: 226.4647342
DAV: 9 -0.245042340703E+04 0.96770E-05 -0.33894E-05 1530 0.831E-03
Total vdW correction in eV: 226.4644191
Total vdW correction in eV: 226.4646314
111 F= -.24504234E+04 E0= -.24504315E+04 d E =-.306940E+00
curvature: -3.33 expect dE=-0.535E+01 dE for cont linesearch -0.479E-05
trial: gam= 1.04133 g(F)= 0.161E+01 g(S)= 0.000E+00 ort =-0.600E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.287E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4966976
DAV: 1 -0.245046947288E+04 -0.46056E-01 -0.14977E+02 1728 0.145E+01 0.282E+00
Total vdW correction in eV: 226.4991013
DAV: 2 -0.245071556576E+04 -0.24609E+00 -0.29918E+00 1881 0.186E+00 0.216E+00
Total vdW correction in eV: 226.4973864
DAV: 3 -0.245071648700E+04 -0.92124E-03 -0.20340E-01 1998 0.599E-01 0.178E+00
Total vdW correction in eV: 226.4978964
DAV: 4 -0.245067782284E+04 0.38664E-01 -0.69058E-02 1872 0.409E-01 0.804E-01
Total vdW correction in eV: 226.4905588
DAV: 5 -0.245068140941E+04 -0.35866E-02 -0.43803E-02 1917 0.290E-01 0.414E-01
Total vdW correction in eV: 226.4902437
DAV: 6 -0.245067809757E+04 0.33118E-02 -0.10742E-02 1953 0.150E-01 0.160E-01
Total vdW correction in eV: 226.4892831
DAV: 7 -0.245067788676E+04 0.21081E-03 -0.24844E-03 1818 0.639E-02 0.897E-02
Total vdW correction in eV: 226.4888002
DAV: 8 -0.245067777002E+04 0.11674E-03 -0.55544E-04 1872 0.323E-02 0.381E-02
Total vdW correction in eV: 226.4885860
DAV: 9 -0.245067774722E+04 0.22806E-04 -0.12970E-04 1926 0.166E-02 0.183E-02
Total vdW correction in eV: 226.4885494
DAV: 10 -0.245067773701E+04 0.10206E-04 -0.32864E-05 1557 0.854E-03 0.787E-03
Total vdW correction in eV: 226.4886335
DAV: 11 -0.245067773199E+04 0.50199E-05 -0.79482E-06 1305 0.505E-03
Total vdW correction in eV: 226.4888418
Total vdW correction in eV: 226.4886937
112 F= -.24506777E+04 E0= -.24506884E+04 d E =-.254325E+00
trial-energy change: -0.254325 1 .order -0.255606 -0.419398 -0.091814
step: 0.3381(harm= 0.3358) dis= 0.05342 next Energy= -2450.690969 (dE=-0.268E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.4973877
DAV: 1 -0.245067381736E+04 0.39197E-02 -0.12516E+01 1728 0.419E+00 0.809E-01
Total vdW correction in eV: 226.4986502
DAV: 2 -0.245069474155E+04 -0.20924E-01 -0.24677E-01 1800 0.537E-01 0.624E-01
Total vdW correction in eV: 226.4971523
DAV: 3 -0.245069481037E+04 -0.68811E-04 -0.15967E-02 1872 0.174E-01 0.549E-01
Total vdW correction in eV: 226.4970709
DAV: 4 -0.245069137708E+04 0.34333E-02 -0.72444E-03 1809 0.125E-01 0.249E-01
Total vdW correction in eV: 226.4951098
DAV: 5 -0.245069122216E+04 0.15492E-03 -0.42838E-03 1764 0.893E-02 0.137E-01
Total vdW correction in eV: 226.4952193
DAV: 6 -0.245069087490E+04 0.34727E-03 -0.11130E-03 1980 0.480E-02 0.483E-02
Total vdW correction in eV: 226.4951640
DAV: 7 -0.245069083845E+04 0.36446E-04 -0.23029E-04 1854 0.223E-02 0.266E-02
Total vdW correction in eV: 226.4952385
DAV: 8 -0.245069081132E+04 0.27127E-04 -0.55085E-05 1962 0.150E-02 0.145E-02
Total vdW correction in eV: 226.4952530
DAV: 9 -0.245069078640E+04 0.24924E-04 -0.16282E-05 1467 0.143E-02 0.102E-02
Total vdW correction in eV: 226.4953083
DAV: 10 -0.245069076909E+04 0.17305E-04 -0.37323E-05 1926 0.124E-02 0.997E-03
Total vdW correction in eV: 226.4953216
DAV: 11 -0.245069076336E+04 0.57374E-05 -0.15963E-05 1395 0.594E-03
Total vdW correction in eV: 226.4950430
Total vdW correction in eV: 226.4952696
113 F= -.24506908E+04 E0= -.24507021E+04 d E =-.267356E+00
curvature: -3.01 expect dE=-0.534E+01 dE for cont linesearch -0.115E-05
trial: gam= 1.09281 g(F)= 0.177E+01 g(S)= 0.000E+00 ort =-0.332E-02 (trialstep = 0.221E+00)
search vector abs. value= 0.361E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5185298
DAV: 1 -0.245076176391E+04 -0.70995E-01 -0.13110E+02 1728 0.136E+01 0.265E+00
Total vdW correction in eV: 226.5133043
DAV: 2 -0.245098177930E+04 -0.22002E+00 -0.26263E+00 1881 0.175E+00 0.198E+00
Total vdW correction in eV: 226.5199934
DAV: 3 -0.245097362702E+04 0.81523E-02 -0.16466E-01 2016 0.543E-01 0.178E+00
Total vdW correction in eV: 226.5138629
DAV: 4 -0.245095245598E+04 0.21171E-01 -0.10678E-01 1890 0.410E-01 0.959E-01
Total vdW correction in eV: 226.5078428
DAV: 5 -0.245094651536E+04 0.59406E-02 -0.40582E-02 1872 0.276E-01 0.244E-01
Total vdW correction in eV: 226.5068394
DAV: 6 -0.245094652797E+04 -0.12618E-04 -0.84395E-03 1944 0.125E-01 0.161E-01
Total vdW correction in eV: 226.5071048
DAV: 7 -0.245094612433E+04 0.40364E-03 -0.18693E-03 1818 0.632E-02 0.798E-02
Total vdW correction in eV: 226.5068444
DAV: 8 -0.245094603765E+04 0.86687E-04 -0.50129E-04 1899 0.289E-02 0.409E-02
Total vdW correction in eV: 226.5068731
DAV: 9 -0.245094600384E+04 0.33802E-04 -0.10837E-04 1845 0.168E-02 0.148E-02
Total vdW correction in eV: 226.5070160
DAV: 10 -0.245094599347E+04 0.10370E-04 -0.28684E-05 1548 0.946E-03 0.693E-03
Total vdW correction in eV: 226.5071843
DAV: 11 -0.245094598762E+04 0.58541E-05 -0.87390E-06 1278 0.575E-03
Total vdW correction in eV: 226.5081059
Total vdW correction in eV: 226.5073685
114 F= -.24509460E+04 E0= -.24509559E+04 d E =-.255224E+00
trial-energy change: -0.255224 1 .order -0.255077 -0.390751 -0.119404
step: 0.3182(harm= 0.3182) dis= 0.05735 next Energy= -2450.972112 (dE=-0.281E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5167272
DAV: 1 -0.245093681155E+04 0.91819E-02 -0.25398E+01 1728 0.598E+00 0.116E+00
Total vdW correction in eV: 226.5152993
DAV: 2 -0.245097918291E+04 -0.42371E-01 -0.50251E-01 1818 0.766E-01 0.880E-01
Total vdW correction in eV: 226.5173250
DAV: 3 -0.245097906636E+04 0.11655E-03 -0.31998E-02 1944 0.241E-01 0.810E-01
Total vdW correction in eV: 226.5142120
DAV: 4 -0.245097331342E+04 0.57529E-02 -0.18165E-02 1854 0.182E-01 0.399E-01
Total vdW correction in eV: 226.5117659
DAV: 5 -0.245097229573E+04 0.10177E-02 -0.84228E-03 1782 0.122E-01 0.136E-01
Total vdW correction in eV: 226.5114112
DAV: 6 -0.245097213441E+04 0.16132E-03 -0.19368E-03 2007 0.593E-02 0.752E-02
Total vdW correction in eV: 226.5117552
DAV: 7 -0.245097204150E+04 0.92903E-04 -0.39512E-04 1845 0.284E-02 0.351E-02
Total vdW correction in eV: 226.5118299
DAV: 8 -0.245097202713E+04 0.14373E-04 -0.11881E-04 1881 0.135E-02 0.178E-02
Total vdW correction in eV: 226.5119097
DAV: 9 -0.245097202182E+04 0.53099E-05 -0.17258E-05 1377 0.671E-03
Total vdW correction in eV: 226.5124648
Total vdW correction in eV: 226.5120043
115 F= -.24509720E+04 E0= -.24509810E+04 d E =-.281258E+00
curvature: -3.25 expect dE=-0.487E+01 dE for cont linesearch -0.254E-05
trial: gam= 0.83821 g(F)= 0.150E+01 g(S)= 0.000E+00 ort =-0.531E-02 (trialstep = 0.240E+00)
search vector abs. value= 0.268E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5340750
DAV: 1 -0.245106105577E+04 -0.89029E-01 -0.11587E+02 1728 0.128E+01 0.244E+00
Total vdW correction in eV: 226.5349191
DAV: 2 -0.245124544563E+04 -0.18439E+00 -0.22926E+00 1863 0.160E+00 0.163E+00
Total vdW correction in eV: 226.5380940
DAV: 3 -0.245123476737E+04 0.10678E-01 -0.72094E-02 1917 0.374E-01 0.107E+00
Total vdW correction in eV: 226.5313691
DAV: 4 -0.245124975357E+04 -0.14986E-01 -0.72816E-02 2034 0.369E-01 0.110E+00
Total vdW correction in eV: 226.5313214
DAV: 5 -0.245122984729E+04 0.19906E-01 -0.27445E-02 1827 0.256E-01 0.272E-01
Total vdW correction in eV: 226.5309261
DAV: 6 -0.245122957125E+04 0.27603E-03 -0.88235E-03 1962 0.116E-01 0.148E-01
Total vdW correction in eV: 226.5301715
DAV: 7 -0.245122935061E+04 0.22064E-03 -0.21680E-03 1764 0.608E-02 0.848E-02
Total vdW correction in eV: 226.5295692
DAV: 8 -0.245122924912E+04 0.10149E-03 -0.36616E-04 1872 0.259E-02 0.428E-02
Total vdW correction in eV: 226.5291042
DAV: 9 -0.245122922538E+04 0.23737E-04 -0.13085E-04 1872 0.165E-02 0.260E-02
Total vdW correction in eV: 226.5289168
DAV: 10 -0.245122921427E+04 0.11116E-04 -0.38729E-05 1557 0.824E-03 0.685E-03
Total vdW correction in eV: 226.5288747
DAV: 11 -0.245122921097E+04 0.32946E-05 -0.86335E-06 1197 0.390E-03
Total vdW correction in eV: 226.5289401
Total vdW correction in eV: 226.5288598
116 F= -.24512292E+04 E0= -.24512380E+04 d E =-.257189E+00
trial-energy change: -0.257189 1 .order -0.256962 -0.359693 -0.154231
step: 0.4209(harm= 0.4209) dis= 0.06630 next Energy= -2451.286871 (dE=-0.315E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5438081
DAV: 1 -0.245119193808E+04 0.37276E-01 -0.65304E+01 1728 0.959E+00 0.183E+00
Total vdW correction in eV: 226.5445298
DAV: 2 -0.245129587140E+04 -0.10393E+00 -0.12890E+00 1845 0.120E+00 0.122E+00
Total vdW correction in eV: 226.5460547
DAV: 3 -0.245128974810E+04 0.61233E-02 -0.40272E-02 1872 0.282E-01 0.793E-01
Total vdW correction in eV: 226.5407001
DAV: 4 -0.245129861650E+04 -0.88684E-02 -0.40259E-02 1989 0.277E-01 0.866E-01
Total vdW correction in eV: 226.5407325
DAV: 5 -0.245128659683E+04 0.12020E-01 -0.16580E-02 1791 0.198E-01 0.183E-01
Total vdW correction in eV: 226.5403776
DAV: 6 -0.245128659984E+04 -0.30079E-05 -0.48524E-03 1881 0.854E-02 0.116E-01
Total vdW correction in eV: 226.5399371
DAV: 7 -0.245128643450E+04 0.16534E-03 -0.11884E-03 1827 0.446E-02 0.620E-02
Total vdW correction in eV: 226.5395219
DAV: 8 -0.245128637923E+04 0.55263E-04 -0.21187E-04 1872 0.192E-02 0.319E-02
Total vdW correction in eV: 226.5391877
DAV: 9 -0.245128636402E+04 0.15218E-04 -0.69614E-05 1836 0.119E-02 0.157E-02
Total vdW correction in eV: 226.5390556
DAV: 10 -0.245128635915E+04 0.48608E-05 -0.16973E-05 1386 0.562E-03
Total vdW correction in eV: 226.5390385
Total vdW correction in eV: 226.5390113
117 F= -.24512864E+04 E0= -.24512950E+04 d E =-.314337E+00
curvature: -3.78 expect dE=-0.630E+01 dE for cont linesearch -0.942E-05
trial: gam= 1.09965 g(F)= 0.167E+01 g(S)= 0.000E+00 ort =-0.819E-02 (trialstep = 0.218E+00)
search vector abs. value= 0.341E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5595028
DAV: 1 -0.245136411391E+04 -0.77750E-01 -0.12021E+02 1728 0.130E+01 0.251E+00
Total vdW correction in eV: 226.5628549
DAV: 2 -0.245156141092E+04 -0.19730E+00 -0.23982E+00 1899 0.165E+00 0.190E+00
Total vdW correction in eV: 226.5620137
DAV: 3 -0.245156219631E+04 -0.78539E-03 -0.14504E-01 1998 0.530E-01 0.158E+00
Total vdW correction in eV: 226.5634277
DAV: 4 -0.245153359880E+04 0.28598E-01 -0.56156E-02 1863 0.374E-01 0.771E-01
Total vdW correction in eV: 226.5576090
DAV: 5 -0.245153660134E+04 -0.30025E-02 -0.48104E-02 1989 0.285E-01 0.400E-01
Total vdW correction in eV: 226.5575772
DAV: 6 -0.245153287855E+04 0.37228E-02 -0.10705E-02 1980 0.142E-01 0.175E-01
Total vdW correction in eV: 226.5573126
DAV: 7 -0.245153252338E+04 0.35517E-03 -0.34774E-03 1881 0.820E-02 0.105E-01
Total vdW correction in eV: 226.5563799
DAV: 8 -0.245153238395E+04 0.13943E-03 -0.13182E-03 1872 0.465E-02 0.571E-02
Total vdW correction in eV: 226.5563022
DAV: 9 -0.245153228993E+04 0.94017E-04 -0.30208E-04 1953 0.300E-02 0.361E-02
Total vdW correction in eV: 226.5561510
DAV: 10 -0.245153220981E+04 0.80120E-04 -0.11583E-04 2034 0.241E-02 0.182E-02
Total vdW correction in eV: 226.5561673
DAV: 11 -0.245153216078E+04 0.49028E-04 -0.82158E-05 2052 0.190E-02 0.169E-02
Total vdW correction in eV: 226.5561755
DAV: 12 -0.245153213074E+04 0.30040E-04 -0.34909E-05 1800 0.120E-02 0.169E-02
Total vdW correction in eV: 226.5561269
DAV: 13 -0.245153216115E+04 -0.30407E-04 -0.15800E-05 1296 0.815E-03 0.184E-02
Total vdW correction in eV: 226.5560621
DAV: 14 -0.245153221556E+04 -0.54409E-04 -0.90531E-06 1422 0.165E-02 0.186E-02
Total vdW correction in eV: 226.5558820
DAV: 15 -0.245153239687E+04 -0.18131E-03 -0.27274E-04 2592 0.703E-02 0.145E-02
Total vdW correction in eV: 226.5556280
DAV: 16 -0.245153267323E+04 -0.27635E-03 -0.90580E-04 2619 0.106E-01 0.237E-02
Total vdW correction in eV: 226.5557284
DAV: 17 -0.245153262364E+04 0.49582E-04 -0.89079E-04 1809 0.449E-02 0.378E-02
Total vdW correction in eV: 226.5555899
DAV: 18 -0.245153262143E+04 0.22153E-05 -0.90998E-05 1899 0.104E-02
Total vdW correction in eV: 226.5555485
Total vdW correction in eV: 226.5555569
118 F= -.24515326E+04 E0= -.24515421E+04 d E =-.246262E+00
trial-energy change: -0.246262 1 .order -0.246618 -0.360873 -0.132363
step: 0.3436(harm= 0.3436) dis= 0.06110 next Energy= -2451.571312 (dE=-0.285E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5662232
DAV: 1 -0.245151537894E+04 0.17245E-01 -0.40350E+01 1728 0.752E+00 0.145E+00
Total vdW correction in eV: 226.5687470
DAV: 2 -0.245158143827E+04 -0.66059E-01 -0.79954E-01 1863 0.958E-01 0.111E+00
Total vdW correction in eV: 226.5673843
DAV: 3 -0.245158155290E+04 -0.11463E-03 -0.48428E-02 1971 0.313E-01 0.958E-01
Total vdW correction in eV: 226.5679723
DAV: 4 -0.245157143467E+04 0.10118E-01 -0.21365E-02 1863 0.224E-01 0.462E-01
Total vdW correction in eV: 226.5648501
DAV: 5 -0.245157172301E+04 -0.28835E-03 -0.16871E-02 1926 0.174E-01 0.275E-01
Total vdW correction in eV: 226.5651221
DAV: 6 -0.245156992293E+04 0.18001E-02 -0.48057E-03 1989 0.102E-01 0.951E-02
Total vdW correction in eV: 226.5650427
DAV: 7 -0.245156950224E+04 0.42069E-03 -0.11685E-03 1917 0.666E-02 0.695E-02
Total vdW correction in eV: 226.5649746
DAV: 8 -0.245156904150E+04 0.46074E-03 -0.47401E-04 2268 0.593E-02 0.529E-02
Total vdW correction in eV: 226.5649165
DAV: 9 -0.245156877868E+04 0.26282E-03 -0.50488E-04 2016 0.428E-02 0.532E-02
Total vdW correction in eV: 226.5649384
DAV: 10 -0.245156873796E+04 0.40717E-04 -0.15167E-04 1836 0.150E-02 0.545E-02
Total vdW correction in eV: 226.5648647
DAV: 11 -0.245156877826E+04 -0.40297E-04 -0.13673E-05 1215 0.490E-03 0.568E-02
Total vdW correction in eV: 226.5640544
DAV: 12 -0.245157027034E+04 -0.14921E-02 -0.12089E-03 2313 0.152E-01 0.133E-01
Total vdW correction in eV: 226.5637980
DAV: 13 -0.245157108085E+04 -0.81051E-03 -0.22134E-03 2322 0.128E-01 0.147E-01
Total vdW correction in eV: 226.5636644
DAV: 14 -0.245157166672E+04 -0.58587E-03 -0.21005E-03 1926 0.758E-02 0.148E-01
Total vdW correction in eV: 226.5634583
DAV: 15 -0.245157210385E+04 -0.43713E-03 -0.36096E-04 1953 0.377E-02 0.168E-01
Total vdW correction in eV: 226.5638682
DAV: 16 -0.245157152901E+04 0.57484E-03 -0.41998E-04 1854 0.435E-02 0.119E-01
Total vdW correction in eV: 226.5646777
DAV: 17 -0.245157079524E+04 0.73378E-03 -0.13569E-03 1908 0.851E-02 0.938E-02
Total vdW correction in eV: 226.5646696
DAV: 18 -0.245157073223E+04 0.63008E-04 -0.69094E-04 2025 0.487E-02 0.128E-01
Total vdW correction in eV: 226.5647431
DAV: 19 -0.245157030646E+04 0.42577E-03 -0.23330E-04 2448 0.544E-02 0.123E-01
Total vdW correction in eV: 226.5646031
DAV: 20 -0.245156919691E+04 0.11095E-02 -0.55565E-04 2799 0.131E-01 0.133E-01
Total vdW correction in eV: 226.5641586
DAV: 21 -0.245156813062E+04 0.10663E-02 -0.22037E-03 2340 0.140E-01 0.133E-01
Total vdW correction in eV: 226.5642615
DAV: 22 -0.245156807917E+04 0.51450E-04 -0.26103E-03 1890 0.615E-02 0.117E-01
Total vdW correction in eV: 226.5642236
DAV: 23 -0.245156819940E+04 -0.12023E-03 -0.17171E-04 1809 0.174E-02 0.117E-01
Total vdW correction in eV: 226.5642363
DAV: 24 -0.245156817007E+04 0.29321E-04 -0.10101E-05 1278 0.554E-03 0.117E-01
Total vdW correction in eV: 226.5642310
DAV: 25 -0.245156821138E+04 -0.41305E-04 -0.16277E-06 1242 0.487E-03 0.117E-01
Total vdW correction in eV: 226.5641662
DAV: 26 -0.245156784265E+04 0.36873E-03 -0.42181E-05 1629 0.372E-02 0.122E-01
Total vdW correction in eV: 226.5641509
DAV: 27 -0.245156771528E+04 0.12738E-03 -0.14527E-04 1989 0.178E-02 0.119E-01
Total vdW correction in eV: 226.5643043
DAV: 28 -0.245156789175E+04 -0.17647E-03 -0.39524E-05 1656 0.247E-02 0.113E-01
Total vdW correction in eV: 226.5645810
DAV: 29 -0.245156773489E+04 0.15685E-03 -0.25956E-04 1854 0.305E-02 0.119E-01
Total vdW correction in eV: 226.5646213
DAV: 30 -0.245156734642E+04 0.38847E-03 -0.25197E-04 1953 0.473E-02 0.136E-01
Total vdW correction in eV: 226.5648296
DAV: 31 -0.245156697355E+04 0.37287E-03 -0.38591E-04 1890 0.592E-02 0.160E-01
Total vdW correction in eV: 226.5649831
DAV: 32 -0.245156698689E+04 -0.13338E-04 -0.40579E-04 1926 0.301E-02 0.172E-01
Total vdW correction in eV: 226.5649687
DAV: 33 -0.245156699083E+04 -0.39466E-05 -0.10097E-04 1854 0.110E-02 0.165E-01
Total vdW correction in eV: 226.5649614
DAV: 34 -0.245156694395E+04 0.46881E-04 -0.17528E-06 1305 0.490E-03 0.165E-01
Total vdW correction in eV: 226.5649377
DAV: 35 -0.245156683478E+04 0.10917E-03 -0.24271E-05 1377 0.230E-02 0.172E-01
Total vdW correction in eV: 226.5648782
DAV: 36 -0.245156672745E+04 0.10733E-03 -0.81200E-05 1926 0.265E-02 0.178E-01
Total vdW correction in eV: 226.5650133
DAV: 37 -0.245156689403E+04 -0.16658E-03 -0.44807E-05 1728 0.942E-03 0.186E-01
Total vdW correction in eV: 226.5646797
DAV: 38 -0.245156672447E+04 0.16957E-03 -0.80101E-05 1737 0.121E-02 0.170E-01
Total vdW correction in eV: 226.5646995
DAV: 39 -0.245156677502E+04 -0.50557E-04 -0.88805E-06 1269 0.744E-03 0.171E-01
Total vdW correction in eV: 226.5647074
DAV: 40 -0.245156677322E+04 0.18034E-05 -0.57055E-06 1134 0.282E-03
Total vdW correction in eV: 226.5631168
Total vdW correction in eV: 226.5646886
119 F= -.24515668E+04 E0= -.24515741E+04 d E =-.280414E+00
curvature: -3.53 expect dE=-0.608E+01 dE for cont linesearch -0.103E-04
trial: gam= 1.02894 g(F)= 0.172E+01 g(S)= 0.000E+00 ort =-0.999E-02 (trialstep = 0.219E+00)
search vector abs. value= 0.378E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5844500
DAV: 1 -0.245161911601E+04 -0.52341E-01 -0.13430E+02 1728 0.137E+01 0.268E+00
Total vdW correction in eV: 226.5816948
DAV: 2 -0.245184092457E+04 -0.22181E+00 -0.26817E+00 1890 0.176E+00 0.200E+00
Total vdW correction in eV: 226.5888805
DAV: 3 -0.245183567085E+04 0.52537E-02 -0.16937E-01 2007 0.549E-01 0.186E+00
Total vdW correction in eV: 226.5841526
DAV: 4 -0.245181156072E+04 0.24110E-01 -0.11418E-01 1899 0.421E-01 0.979E-01
Total vdW correction in eV: 226.5789488
DAV: 5 -0.245180670956E+04 0.48512E-02 -0.44947E-02 1881 0.282E-01 0.338E-01
Total vdW correction in eV: 226.5780297
DAV: 6 -0.245180616561E+04 0.54395E-03 -0.13778E-02 1971 0.146E-01 0.212E-01
Total vdW correction in eV: 226.5784461
DAV: 7 -0.245180538695E+04 0.77866E-03 -0.27886E-03 1827 0.749E-02 0.882E-02
Total vdW correction in eV: 226.5780503
DAV: 8 -0.245180531048E+04 0.76468E-04 -0.76860E-04 1881 0.346E-02 0.466E-02
Total vdW correction in eV: 226.5778791
DAV: 9 -0.245180527631E+04 0.34162E-04 -0.12816E-04 1971 0.177E-02 0.162E-02
Total vdW correction in eV: 226.5779107
DAV: 10 -0.245180526567E+04 0.10641E-04 -0.28399E-05 1467 0.870E-03 0.695E-03
Total vdW correction in eV: 226.5779830
DAV: 11 -0.245180525992E+04 0.57580E-05 -0.90257E-06 1305 0.605E-03
Total vdW correction in eV: 226.5782732
Total vdW correction in eV: 226.5780572
120 F= -.24518053E+04 E0= -.24518122E+04 d E =-.238487E+00
trial-energy change: -0.238487 1 .order -0.238536 -0.374529 -0.102543
step: 0.3016(harm= 0.3016) dis= 0.05610 next Energy= -2451.824640 (dE=-0.258E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.5847726
DAV: 1 -0.245179782332E+04 0.74424E-02 -0.19102E+01 1728 0.519E+00 0.999E-01
Total vdW correction in eV: 226.5843599
DAV: 2 -0.245182961336E+04 -0.31790E-01 -0.37650E-01 1809 0.661E-01 0.772E-01
Total vdW correction in eV: 226.5862652
DAV: 3 -0.245182944666E+04 0.16670E-03 -0.23176E-02 1944 0.213E-01 0.715E-01
Total vdW correction in eV: 226.5840098
DAV: 4 -0.245182471926E+04 0.47274E-02 -0.13445E-02 1836 0.161E-01 0.338E-01
Total vdW correction in eV: 226.5821336
DAV: 5 -0.245182398884E+04 0.73042E-03 -0.64128E-03 1773 0.111E-01 0.131E-01
Total vdW correction in eV: 226.5818619
DAV: 6 -0.245182377180E+04 0.21704E-03 -0.18687E-03 2043 0.593E-02 0.742E-02
Total vdW correction in eV: 226.5821321
DAV: 7 -0.245182362304E+04 0.14876E-03 -0.42191E-04 1854 0.347E-02 0.387E-02
Total vdW correction in eV: 226.5820211
DAV: 8 -0.245182350119E+04 0.12185E-03 -0.11956E-04 1989 0.300E-02 0.278E-02
Total vdW correction in eV: 226.5819701
DAV: 9 -0.245182338285E+04 0.11833E-03 -0.10212E-04 2232 0.299E-02 0.262E-02
Total vdW correction in eV: 226.5819740
DAV: 10 -0.245182341309E+04 -0.30238E-04 -0.13405E-04 1809 0.128E-02 0.276E-02
Total vdW correction in eV: 226.5819544
DAV: 11 -0.245182343303E+04 -0.19936E-04 -0.17135E-06 1251 0.558E-03 0.265E-02
Total vdW correction in eV: 226.5816647
DAV: 12 -0.245182386460E+04 -0.43157E-03 -0.86949E-04 2709 0.128E-01 0.474E-02
Total vdW correction in eV: 226.5815643
DAV: 13 -0.245182416675E+04 -0.30214E-03 -0.19651E-03 1998 0.699E-02 0.783E-02
Total vdW correction in eV: 226.5815069
DAV: 14 -0.245182437465E+04 -0.20791E-03 -0.74520E-04 2142 0.448E-02 0.108E-01
Total vdW correction in eV: 226.5815098
DAV: 15 -0.245182441340E+04 -0.38743E-04 -0.11902E-04 1818 0.118E-02 0.117E-01
Total vdW correction in eV: 226.5815599
DAV: 16 -0.245182432799E+04 0.85404E-04 -0.92803E-06 1260 0.189E-02 0.116E-01
Total vdW correction in eV: 226.5816224
DAV: 17 -0.245182416827E+04 0.15972E-03 -0.90322E-05 2142 0.353E-02 0.111E-01
Total vdW correction in eV: 226.5816774
DAV: 18 -0.245182408641E+04 0.81869E-04 -0.16409E-04 2043 0.246E-02 0.103E-01
Total vdW correction in eV: 226.5818020
DAV: 19 -0.245182391753E+04 0.16887E-03 -0.40102E-05 1692 0.408E-02 0.998E-02
Total vdW correction in eV: 226.5817452
DAV: 20 -0.245182403463E+04 -0.11710E-03 -0.11656E-04 1818 0.268E-02 0.901E-02
Total vdW correction in eV: 226.5816355
DAV: 21 -0.245182437411E+04 -0.33947E-03 -0.35156E-04 2430 0.102E-01 0.973E-02
Total vdW correction in eV: 226.5815506
DAV: 22 -0.245182528221E+04 -0.90811E-03 -0.17447E-03 2682 0.160E-01 0.134E-01
Total vdW correction in eV: 226.5818571
DAV: 23 -0.245182443156E+04 0.85065E-03 -0.12178E-03 1980 0.133E-01 0.108E-01
Total vdW correction in eV: 226.5819415
DAV: 24 -0.245182434146E+04 0.90105E-04 -0.36128E-04 2070 0.273E-02 0.966E-02
Total vdW correction in eV: 226.5819460
DAV: 25 -0.245182443461E+04 -0.93150E-04 -0.73661E-05 1800 0.216E-02 0.928E-02
Total vdW correction in eV: 226.5820125
DAV: 26 -0.245182448040E+04 -0.45791E-04 -0.27924E-05 1512 0.167E-02 0.872E-02
Total vdW correction in eV: 226.5821159
DAV: 27 -0.245182446436E+04 0.16043E-04 -0.32413E-05 1557 0.759E-03 0.773E-02
Total vdW correction in eV: 226.5821154
DAV: 28 -0.245182446896E+04 -0.46064E-05 -0.69574E-06 1305 0.310E-03
Total vdW correction in eV: 226.5824133
Total vdW correction in eV: 226.5821161
121 F= -.24518245E+04 E0= -.24518306E+04 d E =-.257696E+00
curvature: -3.34 expect dE=-0.465E+01 dE for cont linesearch -0.147E-04
trial: gam= 0.79746 g(F)= 0.139E+01 g(S)= 0.000E+00 ort =-0.129E-01 (trialstep = 0.236E+00)
search vector abs. value= 0.254E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6038392
DAV: 1 -0.245188996123E+04 -0.65497E-01 -0.10711E+02 1728 0.123E+01 0.234E+00
Total vdW correction in eV: 226.6025172
DAV: 2 -0.245206287188E+04 -0.17291E+00 -0.21499E+00 1854 0.154E+00 0.157E+00
Total vdW correction in eV: 226.6042338
DAV: 3 -0.245204959054E+04 0.13281E-01 -0.66424E-02 1935 0.358E-01 0.931E-01
Total vdW correction in eV: 226.5977327
DAV: 4 -0.245205099250E+04 -0.14020E-02 -0.49518E-02 1899 0.328E-01 0.480E-01
Total vdW correction in eV: 226.5975897
DAV: 5 -0.245204668899E+04 0.43035E-02 -0.16817E-02 1881 0.185E-01 0.238E-01
Total vdW correction in eV: 226.5970341
DAV: 6 -0.245204647858E+04 0.21041E-03 -0.50984E-03 1980 0.101E-01 0.219E-01
Total vdW correction in eV: 226.5973125
DAV: 7 -0.245204557083E+04 0.90775E-03 -0.20369E-03 1845 0.778E-02 0.103E-01
Total vdW correction in eV: 226.5964998
DAV: 8 -0.245204496778E+04 0.60305E-03 -0.82221E-04 1962 0.642E-02 0.634E-02
Total vdW correction in eV: 226.5961792
DAV: 9 -0.245204441704E+04 0.55074E-03 -0.45742E-04 2340 0.632E-02 0.559E-02
Total vdW correction in eV: 226.5960281
DAV: 10 -0.245204407638E+04 0.34066E-03 -0.56802E-04 2052 0.477E-02 0.537E-02
Total vdW correction in eV: 226.5959243
DAV: 11 -0.245204378659E+04 0.28979E-03 -0.10340E-04 2016 0.318E-02 0.516E-02
Total vdW correction in eV: 226.5956862
DAV: 12 -0.245204324968E+04 0.53691E-03 -0.11706E-04 2412 0.504E-02 0.498E-02
Total vdW correction in eV: 226.5953320
DAV: 13 -0.245204208308E+04 0.11666E-02 -0.61736E-04 2619 0.117E-01 0.404E-02
Total vdW correction in eV: 226.5951949
DAV: 14 -0.245204151553E+04 0.56755E-03 -0.16689E-03 2538 0.132E-01 0.406E-02
Total vdW correction in eV: 226.5954672
DAV: 15 -0.245204160688E+04 -0.91357E-04 -0.16599E-03 1854 0.453E-02 0.382E-02
Total vdW correction in eV: 226.5956510
DAV: 16 -0.245204161250E+04 -0.56183E-05 -0.10678E-04 2025 0.339E-02 0.267E-02
Total vdW correction in eV: 226.5957682
DAV: 17 -0.245204179284E+04 -0.18034E-03 -0.34659E-04 2169 0.109E-01 0.689E-02
Total vdW correction in eV: 226.5961018
DAV: 18 -0.245204154827E+04 0.24457E-03 -0.90686E-05 1701 0.439E-02 0.263E-02
Total vdW correction in eV: 226.5964237
DAV: 19 -0.245204148917E+04 0.59095E-04 -0.99456E-05 1800 0.433E-02 0.145E-02
Total vdW correction in eV: 226.5966075
DAV: 20 -0.245204153644E+04 -0.47265E-04 -0.21355E-04 1908 0.224E-02 0.281E-02
Total vdW correction in eV: 226.5966362
DAV: 21 -0.245204154806E+04 -0.11620E-04 -0.47334E-05 1683 0.779E-03 0.301E-02
Total vdW correction in eV: 226.5966266
DAV: 22 -0.245204154533E+04 0.27264E-05 -0.92865E-07 1188 0.217E-03
Total vdW correction in eV: 226.5972268
Total vdW correction in eV: 226.5966224
122 F= -.24520415E+04 E0= -.24520494E+04 d E =-.217076E+00
trial-energy change: -0.217076 1 .order -0.221893 -0.325711 -0.118075
step: 0.4127(harm= 0.3695) dis= 0.06198 next Energy= -2452.083897 (dE=-0.259E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6115432
DAV: 1 -0.245198392778E+04 0.57620E-01 -0.60596E+01 1728 0.921E+00 0.176E+00
Total vdW correction in eV: 226.6108781
DAV: 2 -0.245208170660E+04 -0.97779E-01 -0.12149E+00 1854 0.116E+00 0.117E+00
Total vdW correction in eV: 226.6109654
DAV: 3 -0.245207413917E+04 0.75674E-02 -0.34901E-02 1899 0.263E-01 0.675E-01
Total vdW correction in eV: 226.6073710
DAV: 4 -0.245207615919E+04 -0.20200E-02 -0.21387E-02 1809 0.221E-01 0.508E-01
Total vdW correction in eV: 226.6062141
DAV: 5 -0.245207365613E+04 0.25031E-02 -0.11291E-02 1863 0.145E-01 0.247E-01
Total vdW correction in eV: 226.6063916
DAV: 6 -0.245207282799E+04 0.82814E-03 -0.24926E-03 1791 0.721E-02 0.904E-02
Total vdW correction in eV: 226.6063844
DAV: 7 -0.245207273453E+04 0.93459E-04 -0.86915E-04 1854 0.387E-02 0.470E-02
Total vdW correction in eV: 226.6062095
DAV: 8 -0.245207270200E+04 0.32532E-04 -0.13546E-04 1980 0.162E-02 0.262E-02
Total vdW correction in eV: 226.6060177
DAV: 9 -0.245207269068E+04 0.11322E-04 -0.54630E-05 1800 0.103E-02 0.728E-03
Total vdW correction in eV: 226.6060547
DAV: 10 -0.245207268832E+04 0.23594E-05 -0.78984E-06 1332 0.402E-03
Total vdW correction in eV: 226.6062700
Total vdW correction in eV: 226.6060770
123 F= -.24520727E+04 E0= -.24520796E+04 d E =-.248219E+00
curvature: -3.04 expect dE=-0.494E+01 dE for cont linesearch -0.260E-02
trial: gam= 1.23707 g(F)= 0.162E+01 g(S)= 0.000E+00 ort =-0.147E+00 (trialstep = 0.172E+00)
search vector abs. value= 0.402E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6234802
DAV: 1 -0.245213550575E+04 -0.62815E-01 -0.88265E+01 1728 0.111E+01 0.212E+00
Total vdW correction in eV: 226.6265572
DAV: 2 -0.245227699102E+04 -0.14149E+00 -0.17251E+00 1872 0.139E+00 0.152E+00
Total vdW correction in eV: 226.6256255
DAV: 3 -0.245227923569E+04 -0.22447E-02 -0.80860E-02 2007 0.413E-01 0.129E+00
Total vdW correction in eV: 226.6273452
DAV: 4 -0.245226234238E+04 0.16893E-01 -0.39591E-02 1881 0.316E-01 0.670E-01
Total vdW correction in eV: 226.6223651
DAV: 5 -0.245226113790E+04 0.12045E-02 -0.22732E-02 1863 0.202E-01 0.172E-01
Total vdW correction in eV: 226.6218475
DAV: 6 -0.245226086764E+04 0.27027E-03 -0.43655E-03 1926 0.874E-02 0.989E-02
Total vdW correction in eV: 226.6214179
DAV: 7 -0.245226075114E+04 0.11650E-03 -0.84216E-04 1827 0.388E-02 0.526E-02
Total vdW correction in eV: 226.6209425
DAV: 8 -0.245226071603E+04 0.35114E-04 -0.16762E-04 1899 0.174E-02 0.244E-02
Total vdW correction in eV: 226.6206816
DAV: 9 -0.245226070814E+04 0.78889E-05 -0.49756E-05 1845 0.985E-03
Total vdW correction in eV: 226.6210509
Total vdW correction in eV: 226.6206922
124 F= -.24522607E+04 E0= -.24522695E+04 d E =-.188020E+00
trial-energy change: -0.188020 1 .order -0.188522 -0.246917 -0.130127
step: 0.3740(harm= 0.3626) dis= 0.06956 next Energy= -2452.336694 (dE=-0.264E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6386169
DAV: 1 -0.245215729479E+04 0.10342E+00 -0.12299E+02 1728 0.131E+01 0.251E+00
Total vdW correction in eV: 226.6410228
DAV: 2 -0.245235448094E+04 -0.19719E+00 -0.24110E+00 1881 0.164E+00 0.180E+00
Total vdW correction in eV: 226.6406450
DAV: 3 -0.245235715849E+04 -0.26776E-02 -0.11422E-01 2007 0.498E-01 0.150E+00
Total vdW correction in eV: 226.6428690
DAV: 4 -0.245233287575E+04 0.24283E-01 -0.51877E-02 1881 0.370E-01 0.760E-01
Total vdW correction in eV: 226.6375109
DAV: 5 -0.245233203874E+04 0.83701E-03 -0.30040E-02 1899 0.235E-01 0.202E-01
Total vdW correction in eV: 226.6369837
DAV: 6 -0.245233163639E+04 0.40235E-03 -0.60604E-03 1971 0.108E-01 0.120E-01
Total vdW correction in eV: 226.6365306
DAV: 7 -0.245233137496E+04 0.26143E-03 -0.13054E-03 1827 0.539E-02 0.664E-02
Total vdW correction in eV: 226.6360529
DAV: 8 -0.245233119593E+04 0.17903E-03 -0.24264E-04 1971 0.345E-02 0.350E-02
Total vdW correction in eV: 226.6356912
DAV: 9 -0.245233102293E+04 0.17300E-03 -0.10559E-04 2286 0.382E-02 0.204E-02
Total vdW correction in eV: 226.6356559
DAV: 10 -0.245233091198E+04 0.11095E-03 -0.20184E-04 2196 0.328E-02 0.193E-02
Total vdW correction in eV: 226.6355996
DAV: 11 -0.245233079421E+04 0.11777E-03 -0.30127E-05 1728 0.305E-02 0.173E-02
Total vdW correction in eV: 226.6355141
DAV: 12 -0.245233049679E+04 0.29742E-03 -0.22093E-04 2592 0.732E-02 0.212E-02
Total vdW correction in eV: 226.6355438
DAV: 13 -0.245233059058E+04 -0.93795E-04 -0.27487E-04 1818 0.210E-02 0.227E-02
Total vdW correction in eV: 226.6355686
DAV: 14 -0.245233062111E+04 -0.30524E-04 -0.14724E-05 1422 0.124E-02 0.207E-02
Total vdW correction in eV: 226.6358270
DAV: 15 -0.245233092853E+04 -0.30743E-03 -0.49209E-04 2610 0.973E-02 0.240E-02
Total vdW correction in eV: 226.6359723
DAV: 16 -0.245233146114E+04 -0.53261E-03 -0.16328E-03 2421 0.117E-01 0.587E-02
Total vdW correction in eV: 226.6358148
DAV: 17 -0.245233101120E+04 0.44994E-03 -0.11908E-03 1908 0.108E-01 0.734E-02
Total vdW correction in eV: 226.6357976
DAV: 18 -0.245233099687E+04 0.14338E-04 -0.35923E-04 1926 0.183E-02 0.671E-02
Total vdW correction in eV: 226.6357365
DAV: 19 -0.245233090619E+04 0.90675E-04 -0.18221E-05 1629 0.199E-02 0.640E-02
Total vdW correction in eV: 226.6353269
DAV: 20 -0.245233026769E+04 0.63850E-03 -0.84190E-04 2790 0.138E-01 0.512E-02
Total vdW correction in eV: 226.6350789
DAV: 21 -0.245232998844E+04 0.27925E-03 -0.21104E-03 2214 0.102E-01 0.398E-02
Total vdW correction in eV: 226.6350680
DAV: 22 -0.245233012439E+04 -0.13595E-03 -0.14227E-03 1800 0.393E-02 0.455E-02
Total vdW correction in eV: 226.6350978
DAV: 23 -0.245233011571E+04 0.86774E-05 -0.14340E-05 1224 0.604E-03
Total vdW correction in eV: 226.6345669
Total vdW correction in eV: 226.6350151
125 F= -.24523301E+04 E0= -.24523377E+04 d E =-.257427E+00
curvature: -5.04 expect dE=-0.921E+01 dE for cont linesearch -0.592E-03
trial: gam= 0.90417 g(F)= 0.183E+01 g(S)= 0.000E+00 ort =-0.687E-01 (trialstep = 0.212E+00)
search vector abs. value= 0.345E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6468407
DAV: 1 -0.245237591616E+04 -0.45792E-01 -0.11836E+02 1728 0.129E+01 0.255E+00
Total vdW correction in eV: 226.6479623
DAV: 2 -0.245258733158E+04 -0.21142E+00 -0.24743E+00 1917 0.170E+00 0.199E+00
Total vdW correction in eV: 226.6559244
DAV: 3 -0.245257265128E+04 0.14680E-01 -0.14759E-01 1989 0.551E-01 0.172E+00
Total vdW correction in eV: 226.6518701
DAV: 4 -0.245255135795E+04 0.21293E-01 -0.82041E-02 1890 0.392E-01 0.902E-01
Total vdW correction in eV: 226.6466220
DAV: 5 -0.245254667497E+04 0.46830E-02 -0.35031E-02 1917 0.266E-01 0.194E-01
Total vdW correction in eV: 226.6461624
DAV: 6 -0.245254669422E+04 -0.19244E-04 -0.74501E-03 1935 0.113E-01 0.115E-01
Total vdW correction in eV: 226.6458084
DAV: 7 -0.245254650066E+04 0.19355E-03 -0.10795E-03 1917 0.451E-02 0.639E-02
Total vdW correction in eV: 226.6452223
DAV: 8 -0.245254637424E+04 0.12642E-03 -0.18523E-04 1980 0.294E-02 0.309E-02
Total vdW correction in eV: 226.6451197
DAV: 9 -0.245254627888E+04 0.95365E-04 -0.96910E-05 2097 0.292E-02 0.172E-02
Total vdW correction in eV: 226.6451535
DAV: 10 -0.245254623381E+04 0.45074E-04 -0.12847E-04 2061 0.212E-02 0.165E-02
Total vdW correction in eV: 226.6451910
DAV: 11 -0.245254618874E+04 0.45064E-04 -0.17855E-05 1539 0.153E-02 0.148E-02
Total vdW correction in eV: 226.6452209
DAV: 12 -0.245254609982E+04 0.88919E-04 -0.31888E-05 1728 0.270E-02 0.145E-02
Total vdW correction in eV: 226.6452242
DAV: 13 -0.245254610283E+04 -0.30088E-05 -0.71266E-05 1791 0.792E-03
Total vdW correction in eV: 226.6462581
Total vdW correction in eV: 226.6451709
126 F= -.24525461E+04 E0= -.24525523E+04 d E =-.215987E+00
trial-energy change: -0.215987 1 .order -0.214332 -0.374299 -0.054365
step: 0.2468(harm= 0.2481) dis= 0.04109 next Energy= -2452.550568 (dE=-0.220E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6469240
DAV: 1 -0.245254607873E+04 0.21091E-04 -0.31869E+00 1728 0.212E+00 0.417E-01
Total vdW correction in eV: 226.6471755
DAV: 2 -0.245255184004E+04 -0.57613E-02 -0.65497E-02 1782 0.278E-01 0.341E-01
Total vdW correction in eV: 226.6479682
DAV: 3 -0.245255158109E+04 0.25895E-03 -0.40833E-03 1863 0.962E-02 0.295E-01
Total vdW correction in eV: 226.6471839
DAV: 4 -0.245255051476E+04 0.10663E-02 -0.19252E-03 1791 0.691E-02 0.131E-01
Total vdW correction in eV: 226.6463548
DAV: 5 -0.245255017897E+04 0.33579E-03 -0.87767E-04 1764 0.580E-02 0.347E-02
Total vdW correction in eV: 226.6464367
DAV: 6 -0.245255011449E+04 0.64482E-04 -0.41933E-04 2034 0.341E-02 0.266E-02
Total vdW correction in eV: 226.6465038
DAV: 7 -0.245255004951E+04 0.64985E-04 -0.80501E-05 2016 0.202E-02 0.192E-02
Total vdW correction in eV: 226.6463872
DAV: 8 -0.245254994945E+04 0.10006E-03 -0.21543E-05 1674 0.263E-02 0.154E-02
Total vdW correction in eV: 226.6463074
DAV: 9 -0.245254981707E+04 0.13238E-03 -0.10597E-04 2439 0.377E-02 0.140E-02
Total vdW correction in eV: 226.6463929
DAV: 10 -0.245254966863E+04 0.14844E-03 -0.16748E-04 2529 0.527E-02 0.107E-02
Total vdW correction in eV: 226.6465995
DAV: 11 -0.245254958854E+04 0.80086E-04 -0.25390E-04 2457 0.747E-02 0.117E-02
Total vdW correction in eV: 226.6466408
DAV: 12 -0.245254964070E+04 -0.52156E-04 -0.51943E-04 1863 0.431E-02 0.197E-02
Total vdW correction in eV: 226.6466446
DAV: 13 -0.245254964190E+04 -0.11964E-05 -0.49753E-05 1692 0.724E-03
Total vdW correction in eV: 226.6474580
Total vdW correction in eV: 226.6466614
127 F= -.24525496E+04 E0= -.24525574E+04 d E =-.219526E+00
curvature: -2.42 expect dE=-0.256E+01 dE for cont linesearch -0.357E-05
trial: gam= 0.59327 g(F)= 0.106E+01 g(S)= 0.000E+00 ort =-0.713E-02 (trialstep = 0.219E+00)
search vector abs. value= 0.132E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6554104
DAV: 1 -0.245265104352E+04 -0.10140E+00 -0.48851E+01 1728 0.829E+00 0.158E+00
Total vdW correction in eV: 226.6580982
DAV: 2 -0.245273089087E+04 -0.79847E-01 -0.98296E-01 1863 0.106E+00 0.114E+00
Total vdW correction in eV: 226.6565114
DAV: 3 -0.245273236197E+04 -0.14711E-02 -0.45213E-02 1953 0.314E-01 0.995E-01
Total vdW correction in eV: 226.6574563
DAV: 4 -0.245272237210E+04 0.99899E-02 -0.21416E-02 1854 0.240E-01 0.527E-01
Total vdW correction in eV: 226.6542658
DAV: 5 -0.245272093199E+04 0.14401E-02 -0.12619E-02 1827 0.152E-01 0.115E-01
Total vdW correction in eV: 226.6538252
DAV: 6 -0.245272087689E+04 0.55096E-04 -0.21762E-03 1881 0.619E-02 0.664E-02
Total vdW correction in eV: 226.6537687
DAV: 7 -0.245272082882E+04 0.48078E-04 -0.41184E-04 1935 0.265E-02 0.356E-02
Total vdW correction in eV: 226.6535536
DAV: 8 -0.245272080809E+04 0.20724E-04 -0.61105E-05 1872 0.120E-02 0.158E-02
Total vdW correction in eV: 226.6535732
DAV: 9 -0.245272080100E+04 0.70876E-05 -0.20042E-05 1296 0.717E-03
Total vdW correction in eV: 226.6542627
Total vdW correction in eV: 226.6536681
128 F= -.24527208E+04 E0= -.24527287E+04 d E =-.171159E+00
trial-energy change: -0.171159 1 .order -0.171290 -0.230686 -0.111893
step: 0.4253(harm= 0.4253) dis= 0.04094 next Energy= -2452.773628 (dE=-0.224E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6610470
DAV: 1 -0.245271170345E+04 0.91046E-02 -0.43344E+01 1728 0.781E+00 0.149E+00
Total vdW correction in eV: 226.6633938
DAV: 2 -0.245278271186E+04 -0.71008E-01 -0.87202E-01 1863 0.998E-01 0.107E+00
Total vdW correction in eV: 226.6618658
DAV: 3 -0.245278408492E+04 -0.13731E-02 -0.40002E-02 1971 0.296E-01 0.945E-01
Total vdW correction in eV: 226.6628021
DAV: 4 -0.245277509254E+04 0.89924E-02 -0.18906E-02 1845 0.226E-01 0.498E-01
Total vdW correction in eV: 226.6598204
DAV: 5 -0.245277375667E+04 0.13359E-02 -0.11166E-02 1818 0.143E-01 0.108E-01
Total vdW correction in eV: 226.6594260
DAV: 6 -0.245277370974E+04 0.46929E-04 -0.19243E-03 1863 0.581E-02 0.630E-02
Total vdW correction in eV: 226.6593238
DAV: 7 -0.245277366514E+04 0.44604E-04 -0.36579E-04 1935 0.251E-02 0.337E-02
Total vdW correction in eV: 226.6591055
DAV: 8 -0.245277364699E+04 0.18146E-04 -0.54905E-05 1872 0.111E-02 0.153E-02
Total vdW correction in eV: 226.6590660
DAV: 9 -0.245277364063E+04 0.63653E-05 -0.18642E-05 1242 0.669E-03
Total vdW correction in eV: 226.6595585
Total vdW correction in eV: 226.6591315
129 F= -.24527736E+04 E0= -.24527814E+04 d E =-.223999E+00
curvature: -2.67 expect dE=-0.287E+01 dE for cont linesearch -0.117E-05
trial: gam= 1.04258 g(F)= 0.108E+01 g(S)= 0.000E+00 ort = 0.240E-02 (trialstep = 0.223E+00)
search vector abs. value= 0.154E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6714550
DAV: 1 -0.245286786009E+04 -0.94213E-01 -0.58392E+01 1728 0.908E+00 0.171E+00
Total vdW correction in eV: 226.6754247
DAV: 2 -0.245296286137E+04 -0.95001E-01 -0.11648E+00 1863 0.114E+00 0.116E+00
Total vdW correction in eV: 226.6750552
DAV: 3 -0.245295712693E+04 0.57344E-02 -0.33461E-02 1917 0.272E-01 0.751E-01
Total vdW correction in eV: 226.6756918
DAV: 4 -0.245296600181E+04 -0.88749E-02 -0.33266E-02 1953 0.263E-01 0.987E-01
Total vdW correction in eV: 226.6742407
DAV: 5 -0.245295396815E+04 0.12034E-01 -0.22736E-02 1818 0.208E-01 0.162E-01
Total vdW correction in eV: 226.6728262
DAV: 6 -0.245295408200E+04 -0.11385E-03 -0.36517E-03 1773 0.780E-02 0.822E-02
Total vdW correction in eV: 226.6725745
DAV: 7 -0.245295399882E+04 0.83179E-04 -0.66503E-04 1998 0.335E-02 0.437E-02
Total vdW correction in eV: 226.6720335
DAV: 8 -0.245295397373E+04 0.25090E-04 -0.96391E-05 1881 0.151E-02 0.194E-02
Total vdW correction in eV: 226.6717824
DAV: 9 -0.245295396516E+04 0.85765E-05 -0.33586E-05 1665 0.760E-03
Total vdW correction in eV: 226.6716768
Total vdW correction in eV: 226.6717540
130 F= -.24529540E+04 E0= -.24529622E+04 d E =-.180325E+00
trial-energy change: -0.180325 1 .order -0.180584 -0.240218 -0.120949
step: 0.4484(harm= 0.4484) dis= 0.04378 next Energy= -2453.015551 (dE=-0.242E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6829213
DAV: 1 -0.245292685018E+04 0.27124E-01 -0.60048E+01 1728 0.921E+00 0.173E+00
Total vdW correction in eV: 226.6866659
DAV: 2 -0.245302404000E+04 -0.97190E-01 -0.11960E+00 1854 0.116E+00 0.118E+00
Total vdW correction in eV: 226.6864382
DAV: 3 -0.245301824405E+04 0.57960E-02 -0.35308E-02 1935 0.283E-01 0.772E-01
Total vdW correction in eV: 226.6872668
DAV: 4 -0.245302669511E+04 -0.84511E-02 -0.34930E-02 1971 0.267E-01 0.985E-01
Total vdW correction in eV: 226.6859021
DAV: 5 -0.245301464582E+04 0.12049E-01 -0.22895E-02 1854 0.217E-01 0.170E-01
Total vdW correction in eV: 226.6846716
DAV: 6 -0.245301459996E+04 0.45855E-04 -0.40905E-03 1773 0.878E-02 0.882E-02
Total vdW correction in eV: 226.6845514
DAV: 7 -0.245301438658E+04 0.21338E-03 -0.78725E-04 2025 0.448E-02 0.502E-02
Total vdW correction in eV: 226.6840453
DAV: 8 -0.245301419466E+04 0.19192E-03 -0.13636E-04 2214 0.371E-02 0.309E-02
Total vdW correction in eV: 226.6838491
DAV: 9 -0.245301394723E+04 0.24743E-03 -0.12746E-04 2367 0.471E-02 0.247E-02
Total vdW correction in eV: 226.6838589
DAV: 10 -0.245301386301E+04 0.84219E-04 -0.36280E-04 2016 0.302E-02 0.258E-02
Total vdW correction in eV: 226.6838706
DAV: 11 -0.245301378530E+04 0.77703E-04 -0.43268E-05 1638 0.174E-02 0.241E-02
Total vdW correction in eV: 226.6838820
DAV: 12 -0.245301355957E+04 0.22573E-03 -0.60377E-05 1917 0.412E-02 0.234E-02
Total vdW correction in eV: 226.6839007
DAV: 13 -0.245301310869E+04 0.45088E-03 -0.35579E-04 2538 0.831E-02 0.328E-02
Total vdW correction in eV: 226.6838266
DAV: 14 -0.245301307994E+04 0.28745E-04 -0.61101E-04 1926 0.280E-02 0.254E-02
Total vdW correction in eV: 226.6836494
DAV: 15 -0.245301283654E+04 0.24340E-03 -0.67675E-05 1827 0.502E-02 0.265E-02
Total vdW correction in eV: 226.6832287
DAV: 16 -0.245301279898E+04 0.37566E-04 -0.20471E-04 1989 0.302E-02 0.273E-02
Total vdW correction in eV: 226.6830499
DAV: 17 -0.245301238604E+04 0.41294E-03 -0.22808E-04 2421 0.808E-02 0.339E-02
Total vdW correction in eV: 226.6831865
DAV: 18 -0.245301297442E+04 -0.58838E-03 -0.39168E-04 2295 0.116E-01 0.299E-02
Total vdW correction in eV: 226.6835066
DAV: 19 -0.245301356214E+04 -0.58773E-03 -0.16019E-03 2871 0.155E-01 0.343E-02
Total vdW correction in eV: 226.6839332
DAV: 20 -0.245301459374E+04 -0.10316E-02 -0.27241E-03 2565 0.202E-01 0.666E-02
Total vdW correction in eV: 226.6836695
DAV: 21 -0.245301325548E+04 0.13383E-02 -0.32338E-03 2070 0.271E-01 0.804E-02
Total vdW correction in eV: 226.6832751
DAV: 22 -0.245301259334E+04 0.66214E-03 -0.34457E-03 2583 0.144E-01 0.661E-02
Total vdW correction in eV: 226.6829849
DAV: 23 -0.245301211302E+04 0.48033E-03 -0.21882E-03 2349 0.122E-01 0.556E-02
Total vdW correction in eV: 226.6829096
DAV: 24 -0.245301210031E+04 0.12709E-04 -0.18388E-03 1944 0.623E-02 0.511E-02
Total vdW correction in eV: 226.6828099
DAV: 25 -0.245301154656E+04 0.55375E-03 -0.86533E-04 2727 0.151E-01 0.744E-02
Total vdW correction in eV: 226.6828478
DAV: 26 -0.245301164673E+04 -0.10018E-03 -0.13297E-03 1881 0.306E-02 0.763E-02
Total vdW correction in eV: 226.6828028
DAV: 27 -0.245301162901E+04 0.17722E-04 -0.15941E-05 1377 0.167E-02 0.792E-02
Total vdW correction in eV: 226.6828878
DAV: 28 -0.245301155066E+04 0.78350E-04 -0.11376E-04 2061 0.492E-02 0.830E-02
Total vdW correction in eV: 226.6831600
DAV: 29 -0.245301149317E+04 0.57494E-04 -0.13512E-04 1872 0.603E-02 0.614E-02
Total vdW correction in eV: 226.6832660
DAV: 30 -0.245301138183E+04 0.11134E-03 -0.23605E-04 1818 0.283E-02 0.644E-02
Total vdW correction in eV: 226.6831736
DAV: 31 -0.245301131813E+04 0.63700E-04 -0.61601E-05 1791 0.367E-02 0.664E-02
Total vdW correction in eV: 226.6829251
DAV: 32 -0.245301129751E+04 0.20612E-04 -0.13520E-04 1962 0.428E-02 0.512E-02
Total vdW correction in eV: 226.6825122
DAV: 33 -0.245301138008E+04 -0.82566E-04 -0.25003E-04 2385 0.542E-02 0.448E-02
Total vdW correction in eV: 226.6825884
DAV: 34 -0.245301151489E+04 -0.13481E-03 -0.52545E-04 1926 0.480E-02 0.543E-02
Total vdW correction in eV: 226.6825880
DAV: 35 -0.245301153068E+04 -0.15794E-04 -0.28994E-04 1854 0.183E-02 0.615E-02
Total vdW correction in eV: 226.6825894
DAV: 36 -0.245301153232E+04 -0.16426E-05 -0.37296E-06 1134 0.242E-03
Total vdW correction in eV: 226.6825150
Total vdW correction in eV: 226.6825986
131 F= -.24530115E+04 E0= -.24530160E+04 d E =-.237892E+00
curvature: -3.21 expect dE=-0.410E+01 dE for cont linesearch -0.331E-04
trial: gam= 1.19792 g(F)= 0.128E+01 g(S)= 0.000E+00 ort =-0.126E-01 (trialstep = 0.177E+00)
search vector abs. value= 0.234E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.6936926
DAV: 1 -0.245311097220E+04 -0.99442E-01 -0.55030E+01 1728 0.879E+00 0.168E+00
Total vdW correction in eV: 226.6965396
DAV: 2 -0.245320245618E+04 -0.91484E-01 -0.10704E+00 1881 0.112E+00 0.131E+00
Total vdW correction in eV: 226.7008150
DAV: 3 -0.245320039982E+04 0.20564E-02 -0.67025E-02 1989 0.363E-01 0.121E+00
Total vdW correction in eV: 226.6977132
DAV: 4 -0.245318834193E+04 0.12058E-01 -0.34902E-02 1899 0.263E-01 0.565E-01
Total vdW correction in eV: 226.6947837
DAV: 5 -0.245318692832E+04 0.14136E-02 -0.15237E-02 1863 0.167E-01 0.124E-01
Total vdW correction in eV: 226.6949363
DAV: 6 -0.245318687593E+04 0.52393E-04 -0.26769E-03 1890 0.688E-02 0.697E-02
Total vdW correction in eV: 226.6947761
DAV: 7 -0.245318683147E+04 0.44461E-04 -0.42661E-04 1935 0.266E-02 0.376E-02
Total vdW correction in eV: 226.6945256
DAV: 8 -0.245318680808E+04 0.23390E-04 -0.71816E-05 1899 0.142E-02 0.157E-02
Total vdW correction in eV: 226.6945999
DAV: 9 -0.245318679922E+04 0.88521E-05 -0.21045E-05 1404 0.101E-02
Total vdW correction in eV: 226.6952380
Total vdW correction in eV: 226.6946648
132 F= -.24531868E+04 E0= -.24531903E+04 d E =-.175267E+00
trial-energy change: -0.175267 1 .order -0.175167 -0.222936 -0.127397
step: 0.4123(harm= 0.4123) dis= 0.04673 next Energy= -2453.271638 (dE=-0.260E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7076437
DAV: 1 -0.245313649212E+04 0.50316E-01 -0.97857E+01 1728 0.117E+01 0.224E+00
Total vdW correction in eV: 226.7099294
DAV: 2 -0.245329913908E+04 -0.16265E+00 -0.19008E+00 1890 0.149E+00 0.175E+00
Total vdW correction in eV: 226.7163142
DAV: 3 -0.245329166417E+04 0.74749E-02 -0.12137E-01 1980 0.497E-01 0.159E+00
Total vdW correction in eV: 226.7128627
DAV: 4 -0.245327151576E+04 0.20148E-01 -0.69112E-02 1899 0.359E-01 0.761E-01
Total vdW correction in eV: 226.7082630
DAV: 5 -0.245326731079E+04 0.42050E-02 -0.25755E-02 1881 0.273E-01 0.177E-01
Total vdW correction in eV: 226.7077831
DAV: 6 -0.245326645888E+04 0.85191E-03 -0.90696E-03 1953 0.153E-01 0.122E-01
Total vdW correction in eV: 226.7072386
DAV: 7 -0.245326559289E+04 0.86599E-03 -0.20401E-03 2043 0.880E-02 0.848E-02
Total vdW correction in eV: 226.7064147
DAV: 8 -0.245326449963E+04 0.10933E-02 -0.53100E-04 2817 0.926E-02 0.609E-02
Total vdW correction in eV: 226.7059992
DAV: 9 -0.245326328057E+04 0.12191E-02 -0.96680E-04 2565 0.130E-01 0.394E-02
Total vdW correction in eV: 226.7067628
DAV: 10 -0.245326328209E+04 -0.15164E-05 -0.19772E-03 1908 0.589E-02 0.480E-02
Total vdW correction in eV: 226.7070674
DAV: 11 -0.245326304343E+04 0.23866E-03 -0.20846E-04 1962 0.443E-02 0.306E-02
Total vdW correction in eV: 226.7075090
DAV: 12 -0.245326290033E+04 0.14310E-03 -0.14536E-04 2061 0.370E-02 0.162E-02
Total vdW correction in eV: 226.7083652
DAV: 13 -0.245326285738E+04 0.42955E-04 -0.17335E-04 1890 0.246E-02 0.114E-02
Total vdW correction in eV: 226.7086570
DAV: 14 -0.245326284749E+04 0.98889E-05 -0.54803E-05 1998 0.166E-02
Total vdW correction in eV: 226.7096187
Total vdW correction in eV: 226.7088365
133 F= -.24532628E+04 E0= -.24532626E+04 d E =-.251315E+00
curvature: -3.82 expect dE=-0.587E+01 dE for cont linesearch -0.158E-03
trial: gam= 1.17761 g(F)= 0.154E+01 g(S)= 0.000E+00 ort =-0.311E-01 (trialstep = 0.154E+00)
search vector abs. value= 0.339E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7220724
DAV: 1 -0.245334453371E+04 -0.81676E-01 -0.61380E+01 1728 0.927E+00 0.178E+00
Total vdW correction in eV: 226.7281887
DAV: 2 -0.245344516144E+04 -0.10063E+00 -0.12159E+00 1872 0.118E+00 0.137E+00
Total vdW correction in eV: 226.7272740
DAV: 3 -0.245344725339E+04 -0.20920E-02 -0.69972E-02 1998 0.376E-01 0.122E+00
Total vdW correction in eV: 226.7281144
DAV: 4 -0.245343021307E+04 0.17040E-01 -0.26766E-02 1872 0.272E-01 0.529E-01
Total vdW correction in eV: 226.7253747
DAV: 5 -0.245342988759E+04 0.32549E-03 -0.16570E-02 1854 0.164E-01 0.143E-01
Total vdW correction in eV: 226.7246411
DAV: 6 -0.245342972438E+04 0.16321E-03 -0.23384E-03 1962 0.659E-02 0.744E-02
Total vdW correction in eV: 226.7245793
DAV: 7 -0.245342966980E+04 0.54580E-04 -0.50628E-04 1845 0.292E-02 0.349E-02
Total vdW correction in eV: 226.7243250
DAV: 8 -0.245342964777E+04 0.22028E-04 -0.75487E-05 1926 0.131E-02 0.161E-02
Total vdW correction in eV: 226.7244371
DAV: 9 -0.245342964176E+04 0.60059E-05 -0.25932E-05 1494 0.724E-03
Total vdW correction in eV: 226.7252409
Total vdW correction in eV: 226.7245551
134 F= -.24534296E+04 E0= -.24534318E+04 d E =-.166794E+00
trial-energy change: -0.166794 1 .order -0.167279 -0.231489 -0.103070
step: 0.2837(harm= 0.2783) dis= 0.03630 next Energy= -2453.472515 (dE=-0.210E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7347048
DAV: 1 -0.245341276695E+04 0.16881E-01 -0.43050E+01 1728 0.776E+00 0.149E+00
Total vdW correction in eV: 226.7398033
DAV: 2 -0.245348355111E+04 -0.70784E-01 -0.85078E-01 1863 0.990E-01 0.115E+00
Total vdW correction in eV: 226.7387166
DAV: 3 -0.245348487947E+04 -0.13284E-02 -0.48484E-02 1980 0.316E-01 0.102E+00
Total vdW correction in eV: 226.7391237
DAV: 4 -0.245347294657E+04 0.11933E-01 -0.18818E-02 1863 0.230E-01 0.446E-01
Total vdW correction in eV: 226.7367532
DAV: 5 -0.245347243085E+04 0.51572E-03 -0.11813E-02 1845 0.139E-01 0.117E-01
Total vdW correction in eV: 226.7362580
DAV: 6 -0.245347232338E+04 0.10746E-03 -0.16587E-03 1971 0.551E-02 0.617E-02
Total vdW correction in eV: 226.7362307
DAV: 7 -0.245347228443E+04 0.38957E-04 -0.34624E-04 1854 0.243E-02 0.294E-02
Total vdW correction in eV: 226.7360289
DAV: 8 -0.245347226740E+04 0.17029E-04 -0.52881E-05 1908 0.112E-02 0.130E-02
Total vdW correction in eV: 226.7361229
DAV: 9 -0.245347226257E+04 0.48299E-05 -0.17828E-05 1350 0.631E-03
Total vdW correction in eV: 226.7368166
Total vdW correction in eV: 226.7362270
135 F= -.24534723E+04 E0= -.24534766E+04 d E =-.209415E+00
curvature: -3.14 expect dE=-0.384E+01 dE for cont linesearch -0.167E-05
trial: gam= 0.74779 g(F)= 0.122E+01 g(S)= 0.000E+00 ort =-0.425E-02 (trialstep = 0.180E+00)
search vector abs. value= 0.202E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7497646
DAV: 1 -0.245356974012E+04 -0.97473E-01 -0.49810E+01 1728 0.836E+00 0.158E+00
Total vdW correction in eV: 226.7552853
DAV: 2 -0.245364785949E+04 -0.78119E-01 -0.97532E-01 1845 0.105E+00 0.107E+00
Total vdW correction in eV: 226.7569564
DAV: 3 -0.245364174812E+04 0.61114E-02 -0.28626E-02 1899 0.243E-01 0.628E-01
Total vdW correction in eV: 226.7536609
DAV: 4 -0.245364829302E+04 -0.65449E-02 -0.21868E-02 1881 0.229E-01 0.695E-01
Total vdW correction in eV: 226.7552279
DAV: 5 -0.245364029236E+04 0.80007E-02 -0.99893E-03 1845 0.162E-01 0.128E-01
Total vdW correction in eV: 226.7547810
DAV: 6 -0.245364025044E+04 0.41913E-04 -0.23358E-03 1755 0.638E-02 0.712E-02
Total vdW correction in eV: 226.7543856
DAV: 7 -0.245364019045E+04 0.59989E-04 -0.44311E-04 1944 0.271E-02 0.381E-02
Total vdW correction in eV: 226.7541747
DAV: 8 -0.245364016933E+04 0.21121E-04 -0.74782E-05 1881 0.138E-02 0.174E-02
Total vdW correction in eV: 226.7540762
DAV: 9 -0.245364016230E+04 0.70339E-05 -0.22537E-05 1404 0.729E-03
Total vdW correction in eV: 226.7542237
Total vdW correction in eV: 226.7540992
136 F= -.24536402E+04 E0= -.24536441E+04 d E =-.167900E+00
trial-energy change: -0.167900 1 .order -0.167876 -0.219472 -0.116280
step: 0.3834(harm= 0.3834) dis= 0.03540 next Energy= -2453.705652 (dE=-0.233E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7681304
DAV: 1 -0.245361518524E+04 0.24984E-01 -0.63263E+01 1728 0.942E+00 0.179E+00
Total vdW correction in eV: 226.7739107
DAV: 2 -0.245371438489E+04 -0.99200E-01 -0.12418E+00 1863 0.119E+00 0.121E+00
Total vdW correction in eV: 226.7760486
DAV: 3 -0.245370638052E+04 0.80044E-02 -0.36512E-02 1908 0.272E-01 0.698E-01
Total vdW correction in eV: 226.7725057
DAV: 4 -0.245371187868E+04 -0.54982E-02 -0.24574E-02 1854 0.243E-01 0.653E-01
Total vdW correction in eV: 226.7740712
DAV: 5 -0.245370511562E+04 0.67631E-02 -0.10637E-02 1899 0.164E-01 0.159E-01
Total vdW correction in eV: 226.7735763
DAV: 6 -0.245370490777E+04 0.20785E-03 -0.23871E-03 1764 0.687E-02 0.744E-02
Total vdW correction in eV: 226.7731609
DAV: 7 -0.245370484907E+04 0.58703E-04 -0.54870E-04 1980 0.294E-02 0.411E-02
Total vdW correction in eV: 226.7728425
DAV: 8 -0.245370482238E+04 0.26684E-04 -0.86217E-05 1854 0.142E-02 0.168E-02
Total vdW correction in eV: 226.7726912
DAV: 9 -0.245370481509E+04 0.72915E-05 -0.22674E-05 1476 0.695E-03
Total vdW correction in eV: 226.7724788
Total vdW correction in eV: 226.7726517
137 F= -.24537048E+04 E0= -.24537078E+04 d E =-.232553E+00
curvature: -3.18 expect dE=-0.361E+01 dE for cont linesearch -0.137E-04
trial: gam= 0.95150 g(F)= 0.114E+01 g(S)= 0.000E+00 ort =-0.934E-02 (trialstep = 0.221E+00)
search vector abs. value= 0.194E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7817760
DAV: 1 -0.245378875410E+04 -0.83932E-01 -0.70841E+01 1728 0.995E+00 0.189E+00
Total vdW correction in eV: 226.7827268
DAV: 2 -0.245389962269E+04 -0.11087E+00 -0.13778E+00 1899 0.124E+00 0.129E+00
Total vdW correction in eV: 226.7815647
DAV: 3 -0.245389515135E+04 0.44713E-02 -0.44751E-02 1926 0.310E-01 0.915E-01
Total vdW correction in eV: 226.7818912
DAV: 4 -0.245389962367E+04 -0.44723E-02 -0.37176E-02 1899 0.289E-01 0.975E-01
Total vdW correction in eV: 226.7788178
DAV: 5 -0.245388901146E+04 0.10612E-01 -0.24840E-02 1872 0.221E-01 0.179E-01
Total vdW correction in eV: 226.7776310
DAV: 6 -0.245388900427E+04 0.71913E-05 -0.42434E-03 1773 0.861E-02 0.827E-02
Total vdW correction in eV: 226.7777823
DAV: 7 -0.245388892150E+04 0.82776E-04 -0.66048E-04 2052 0.333E-02 0.463E-02
Total vdW correction in eV: 226.7776016
DAV: 8 -0.245388888972E+04 0.31778E-04 -0.10669E-04 1845 0.160E-02 0.200E-02
Total vdW correction in eV: 226.7777600
DAV: 9 -0.245388887917E+04 0.10549E-04 -0.31427E-05 1566 0.985E-03 0.707E-03
Total vdW correction in eV: 226.7779115
DAV: 10 -0.245388887550E+04 0.36644E-05 -0.12175E-05 1323 0.597E-03
Total vdW correction in eV: 226.7786876
Total vdW correction in eV: 226.7780680
138 F= -.24538889E+04 E0= -.24538915E+04 d E =-.184060E+00
trial-energy change: -0.184060 1 .order -0.184040 -0.249113 -0.118968
step: 0.4228(harm= 0.4228) dis= 0.04053 next Energy= -2453.943231 (dE=-0.238E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7850702
DAV: 1 -0.245385962474E+04 0.29254E-01 -0.59218E+01 1728 0.910E+00 0.172E+00
Total vdW correction in eV: 226.7858255
DAV: 2 -0.245395189831E+04 -0.92274E-01 -0.11467E+00 1863 0.114E+00 0.118E+00
Total vdW correction in eV: 226.7845550
DAV: 3 -0.245394812753E+04 0.37708E-02 -0.37252E-02 1917 0.284E-01 0.836E-01
Total vdW correction in eV: 226.7848276
DAV: 4 -0.245395175456E+04 -0.36270E-02 -0.29723E-02 1890 0.263E-01 0.884E-01
Total vdW correction in eV: 226.7820162
DAV: 5 -0.245394283913E+04 0.89154E-02 -0.19337E-02 1809 0.200E-01 0.159E-01
Total vdW correction in eV: 226.7810605
DAV: 6 -0.245394283147E+04 0.76669E-05 -0.34928E-03 1764 0.780E-02 0.750E-02
Total vdW correction in eV: 226.7812747
DAV: 7 -0.245394276209E+04 0.69383E-04 -0.54002E-04 2061 0.300E-02 0.419E-02
Total vdW correction in eV: 226.7811682
DAV: 8 -0.245394273619E+04 0.25897E-04 -0.86572E-05 1872 0.142E-02 0.180E-02
Total vdW correction in eV: 226.7813674
DAV: 9 -0.245394272819E+04 0.79947E-05 -0.25399E-05 1404 0.821E-03
Total vdW correction in eV: 226.7823192
Total vdW correction in eV: 226.7815308
139 F= -.24539427E+04 E0= -.24539448E+04 d E =-.237913E+00
curvature: -3.63 expect dE=-0.431E+01 dE for cont linesearch -0.640E-05
trial: gam= 1.03416 g(F)= 0.119E+01 g(S)= 0.000E+00 ort =-0.584E-02 (trialstep = 0.231E+00)
search vector abs. value= 0.219E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7826728
DAV: 1 -0.245401329319E+04 -0.70557E-01 -0.87705E+01 1728 0.111E+01 0.211E+00
Total vdW correction in eV: 226.7831624
DAV: 2 -0.245414829512E+04 -0.13500E+00 -0.16889E+00 1872 0.139E+00 0.147E+00
Total vdW correction in eV: 226.7814188
DAV: 3 -0.245414833169E+04 -0.36575E-04 -0.62173E-02 1980 0.381E-01 0.118E+00
Total vdW correction in eV: 226.7820674
DAV: 4 -0.245413924357E+04 0.90881E-02 -0.35962E-02 1890 0.317E-01 0.806E-01
Total vdW correction in eV: 226.7774262
DAV: 5 -0.245413446732E+04 0.47763E-02 -0.21445E-02 1845 0.211E-01 0.172E-01
Total vdW correction in eV: 226.7771562
DAV: 6 -0.245413428390E+04 0.18342E-03 -0.44383E-03 1890 0.895E-02 0.862E-02
Total vdW correction in eV: 226.7774391
DAV: 7 -0.245413419181E+04 0.92091E-04 -0.68813E-04 2016 0.341E-02 0.489E-02
Total vdW correction in eV: 226.7772621
DAV: 8 -0.245413415141E+04 0.40399E-04 -0.11640E-04 1872 0.170E-02 0.205E-02
Total vdW correction in eV: 226.7774825
DAV: 9 -0.245413413735E+04 0.14060E-04 -0.34543E-05 1629 0.105E-02 0.719E-03
Total vdW correction in eV: 226.7776813
DAV: 10 -0.245413413239E+04 0.49558E-05 -0.13716E-05 1359 0.635E-03
Total vdW correction in eV: 226.7784755
Total vdW correction in eV: 226.7778448
140 F= -.24541341E+04 E0= -.24541388E+04 d E =-.191404E+00
trial-energy change: -0.191404 1 .order -0.191732 -0.272857 -0.110606
step: 0.3888(harm= 0.3888) dis= 0.04100 next Energy= -2454.172160 (dE=-0.229E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7775663
DAV: 1 -0.245411640281E+04 0.17735E-01 -0.40766E+01 1728 0.756E+00 0.143E+00
Total vdW correction in eV: 226.7780829
DAV: 2 -0.245417945609E+04 -0.63053E-01 -0.78315E-01 1836 0.945E-01 0.997E-01
Total vdW correction in eV: 226.7761285
DAV: 3 -0.245417936609E+04 0.90001E-04 -0.28405E-02 1953 0.259E-01 0.815E-01
Total vdW correction in eV: 226.7763255
DAV: 4 -0.245417530935E+04 0.40567E-02 -0.16919E-02 1863 0.219E-01 0.560E-01
Total vdW correction in eV: 226.7730582
DAV: 5 -0.245417248861E+04 0.28207E-02 -0.98593E-03 1791 0.145E-01 0.107E-01
Total vdW correction in eV: 226.7730189
DAV: 6 -0.245417242233E+04 0.66274E-04 -0.20693E-03 1863 0.599E-02 0.585E-02
Total vdW correction in eV: 226.7733120
DAV: 7 -0.245417237938E+04 0.42957E-04 -0.29507E-04 2052 0.222E-02 0.331E-02
Total vdW correction in eV: 226.7732685
DAV: 8 -0.245417236108E+04 0.18295E-04 -0.51898E-05 1818 0.108E-02 0.133E-02
Total vdW correction in eV: 226.7734761
DAV: 9 -0.245417235552E+04 0.55601E-05 -0.13598E-05 1314 0.574E-03
Total vdW correction in eV: 226.7742784
Total vdW correction in eV: 226.7736257
141 F= -.24541724E+04 E0= -.24541779E+04 d E =-.229627E+00
curvature: -3.61 expect dE=-0.442E+01 dE for cont linesearch -0.110E-04
trial: gam= 1.01926 g(F)= 0.122E+01 g(S)= 0.000E+00 ort = 0.817E-02 (trialstep = 0.240E+00)
search vector abs. value= 0.240E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7744090
DAV: 1 -0.245420646315E+04 -0.34102E-01 -0.10445E+02 1728 0.121E+01 0.242E+00
Total vdW correction in eV: 226.7727222
DAV: 2 -0.245440325115E+04 -0.19679E+00 -0.21028E+00 1926 0.162E+00 0.209E+00
Total vdW correction in eV: 226.7813063
DAV: 3 -0.245436035958E+04 0.42892E-01 -0.14496E-01 1971 0.572E-01 0.143E+00
Total vdW correction in eV: 226.7767860
DAV: 4 -0.245434783987E+04 0.12520E-01 -0.45965E-02 1827 0.333E-01 0.738E-01
Total vdW correction in eV: 226.7728082
DAV: 5 -0.245434634122E+04 0.14986E-02 -0.26627E-02 1917 0.237E-01 0.270E-01
Total vdW correction in eV: 226.7724423
DAV: 6 -0.245434572435E+04 0.61687E-03 -0.60070E-03 1899 0.109E-01 0.118E-01
Total vdW correction in eV: 226.7723163
DAV: 7 -0.245434554480E+04 0.17955E-03 -0.88156E-04 1827 0.399E-02 0.528E-02
Total vdW correction in eV: 226.7718762
DAV: 8 -0.245434550707E+04 0.37729E-04 -0.19429E-04 1935 0.197E-02 0.287E-02
Total vdW correction in eV: 226.7718091
DAV: 9 -0.245434549267E+04 0.14403E-04 -0.48693E-05 1764 0.111E-02 0.807E-03
Total vdW correction in eV: 226.7718323
DAV: 10 -0.245434548873E+04 0.39387E-05 -0.10978E-05 1332 0.569E-03
Total vdW correction in eV: 226.7718487
Total vdW correction in eV: 226.7718367
142 F= -.24543455E+04 E0= -.24543478E+04 d E =-.173133E+00
trial-energy change: -0.173133 1 .order -0.172570 -0.295685 -0.049456
step: 0.2872(harm= 0.2880) dis= 0.03380 next Energy= -2454.350379 (dE=-0.178E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7717743
DAV: 1 -0.245434495326E+04 0.53941E-03 -0.40794E+00 1728 0.240E+00 0.472E-01
Total vdW correction in eV: 226.7716133
DAV: 2 -0.245435286411E+04 -0.79108E-02 -0.81155E-02 1791 0.318E-01 0.445E-01
Total vdW correction in eV: 226.7727027
DAV: 3 -0.245435167568E+04 0.11884E-02 -0.59564E-03 1782 0.116E-01 0.316E-01
Total vdW correction in eV: 226.7717349
DAV: 4 -0.245435052946E+04 0.11462E-02 -0.17917E-03 1746 0.691E-02 0.137E-01
Total vdW correction in eV: 226.7709719
DAV: 5 -0.245435034130E+04 0.18816E-03 -0.11342E-03 1746 0.459E-02 0.341E-02
Total vdW correction in eV: 226.7711261
DAV: 6 -0.245435033481E+04 0.64838E-05 -0.17290E-04 2025 0.175E-02 0.187E-02
Total vdW correction in eV: 226.7711579
DAV: 7 -0.245435033083E+04 0.39868E-05 -0.25236E-05 1395 0.687E-03
Total vdW correction in eV: 226.7710363
Total vdW correction in eV: 226.7711248
143 F= -.24543503E+04 E0= -.24543517E+04 d E =-.177975E+00
curvature: -2.80 expect dE=-0.262E+01 dE for cont linesearch -0.902E-06
trial: gam= 0.78160 g(F)= 0.933E+00 g(S)= 0.000E+00 ort =-0.278E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7792068
DAV: 1 -0.245440518479E+04 -0.54850E-01 -0.73315E+01 1728 0.101E+01 0.190E+00
Total vdW correction in eV: 226.7795914
DAV: 2 -0.245452046620E+04 -0.11528E+00 -0.14173E+00 1863 0.126E+00 0.130E+00
Total vdW correction in eV: 226.7784424
DAV: 3 -0.245451496484E+04 0.55014E-02 -0.42552E-02 1908 0.311E-01 0.896E-01
Total vdW correction in eV: 226.7789813
DAV: 4 -0.245452162550E+04 -0.66607E-02 -0.34922E-02 1881 0.290E-01 0.103E+00
Total vdW correction in eV: 226.7767435
DAV: 5 -0.245450938157E+04 0.12244E-01 -0.23282E-02 1854 0.225E-01 0.176E-01
Total vdW correction in eV: 226.7751642
DAV: 6 -0.245450947429E+04 -0.92715E-04 -0.44366E-03 1836 0.852E-02 0.843E-02
Total vdW correction in eV: 226.7750866
DAV: 7 -0.245450938495E+04 0.89338E-04 -0.64581E-04 2034 0.329E-02 0.466E-02
Total vdW correction in eV: 226.7746359
DAV: 8 -0.245450935406E+04 0.30886E-04 -0.10422E-04 1827 0.155E-02 0.203E-02
Total vdW correction in eV: 226.7745259
DAV: 9 -0.245450934410E+04 0.99590E-05 -0.31708E-05 1638 0.762E-03
Total vdW correction in eV: 226.7748336
Total vdW correction in eV: 226.7745579
144 F= -.24545093E+04 E0= -.24545122E+04 d E =-.159013E+00
trial-energy change: -0.159013 1 .order -0.159043 -0.232131 -0.085955
step: 0.3959(harm= 0.3959) dis= 0.04012 next Energy= -2454.534645 (dE=-0.184E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7785873
DAV: 1 -0.245449884074E+04 0.10513E-01 -0.25353E+01 1728 0.596E+00 0.112E+00
Total vdW correction in eV: 226.7790616
DAV: 2 -0.245453881937E+04 -0.39979E-01 -0.48760E-01 1845 0.741E-01 0.762E-01
Total vdW correction in eV: 226.7777340
DAV: 3 -0.245453695932E+04 0.18600E-02 -0.14822E-02 1854 0.185E-01 0.532E-01
Total vdW correction in eV: 226.7779633
DAV: 4 -0.245453885040E+04 -0.18911E-02 -0.10997E-02 1872 0.171E-01 0.586E-01
Total vdW correction in eV: 226.7764994
DAV: 5 -0.245453459346E+04 0.42569E-02 -0.66778E-03 1764 0.130E-01 0.895E-02
Total vdW correction in eV: 226.7758727
DAV: 6 -0.245453457407E+04 0.19385E-04 -0.15292E-03 1818 0.495E-02 0.494E-02
Total vdW correction in eV: 226.7759233
DAV: 7 -0.245453454024E+04 0.33829E-04 -0.20492E-04 2025 0.186E-02 0.274E-02
Total vdW correction in eV: 226.7756976
DAV: 8 -0.245453452788E+04 0.12365E-04 -0.31535E-05 1530 0.911E-03 0.118E-02
Total vdW correction in eV: 226.7756726
DAV: 9 -0.245453452350E+04 0.43732E-05 -0.13941E-05 1296 0.522E-03
Total vdW correction in eV: 226.7758656
Total vdW correction in eV: 226.7757076
145 F= -.24545345E+04 E0= -.24545382E+04 d E =-.184193E+00
curvature: -3.31 expect dE=-0.312E+01 dE for cont linesearch -0.309E-07
trial: gam= 1.00497 g(F)= 0.941E+00 g(S)= 0.000E+00 ort = 0.382E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.7884507
DAV: 1 -0.245459098894E+04 -0.56461E-01 -0.83886E+01 1728 0.109E+01 0.204E+00
Total vdW correction in eV: 226.7952364
DAV: 2 -0.245472129077E+04 -0.13030E+00 -0.16056E+00 1845 0.135E+00 0.138E+00
Total vdW correction in eV: 226.7961979
DAV: 3 -0.245471552575E+04 0.57650E-02 -0.48274E-02 1926 0.326E-01 0.942E-01
Total vdW correction in eV: 226.7976682
DAV: 4 -0.245472457109E+04 -0.90453E-02 -0.38459E-02 1899 0.309E-01 0.114E+00
Total vdW correction in eV: 226.7963001
DAV: 5 -0.245470984112E+04 0.14730E-01 -0.26510E-02 1854 0.244E-01 0.195E-01
Total vdW correction in eV: 226.7953065
DAV: 6 -0.245470992960E+04 -0.88472E-04 -0.49048E-03 1836 0.924E-02 0.901E-02
Total vdW correction in eV: 226.7953518
DAV: 7 -0.245470983061E+04 0.98991E-04 -0.77696E-04 2061 0.355E-02 0.497E-02
Total vdW correction in eV: 226.7950448
DAV: 8 -0.245470979215E+04 0.38457E-04 -0.11629E-04 1872 0.171E-02 0.215E-02
Total vdW correction in eV: 226.7951873
DAV: 9 -0.245470977995E+04 0.12199E-04 -0.41162E-05 1872 0.950E-03 0.780E-03
Total vdW correction in eV: 226.7953394
DAV: 10 -0.245470977671E+04 0.32431E-05 -0.85354E-06 1359 0.477E-03
Total vdW correction in eV: 226.7960695
Total vdW correction in eV: 226.7954930
146 F= -.24547098E+04 E0= -.24547134E+04 d E =-.175253E+00
trial-energy change: -0.175253 1 .order -0.175271 -0.244986 -0.105557
step: 0.4574(harm= 0.4574) dis= 0.04985 next Energy= -2454.749752 (dE=-0.215E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8039390
DAV: 1 -0.245468161955E+04 0.28160E-01 -0.48101E+01 1728 0.823E+00 0.154E+00
Total vdW correction in eV: 226.8091700
DAV: 2 -0.245475671343E+04 -0.75094E-01 -0.92092E-01 1836 0.102E+00 0.105E+00
Total vdW correction in eV: 226.8093179
DAV: 3 -0.245475352527E+04 0.31882E-02 -0.27262E-02 1917 0.248E-01 0.727E-01
Total vdW correction in eV: 226.8103656
DAV: 4 -0.245475818821E+04 -0.46629E-02 -0.20047E-02 1899 0.236E-01 0.849E-01
Total vdW correction in eV: 226.8090993
DAV: 5 -0.245474969863E+04 0.84896E-02 -0.13096E-02 1800 0.183E-01 0.134E-01
Total vdW correction in eV: 226.8086491
DAV: 6 -0.245474973769E+04 -0.39064E-04 -0.28456E-03 1854 0.693E-02 0.677E-02
Total vdW correction in eV: 226.8087748
DAV: 7 -0.245474967687E+04 0.60818E-04 -0.41610E-04 2052 0.263E-02 0.373E-02
Total vdW correction in eV: 226.8086041
DAV: 8 -0.245474965263E+04 0.24242E-04 -0.63904E-05 1863 0.131E-02 0.162E-02
Total vdW correction in eV: 226.8087699
DAV: 9 -0.245474964310E+04 0.95236E-05 -0.21167E-05 1341 0.817E-03
Total vdW correction in eV: 226.8095783
Total vdW correction in eV: 226.8089080
147 F= -.24547496E+04 E0= -.24547523E+04 d E =-.215120E+00
curvature: -4.05 expect dE=-0.390E+01 dE for cont linesearch -0.151E-06
trial: gam= 1.02398 g(F)= 0.961E+00 g(S)= 0.000E+00 ort =-0.789E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.185E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8230183
DAV: 1 -0.245477701174E+04 -0.27359E-01 -0.99204E+01 1728 0.118E+01 0.224E+00
Total vdW correction in eV: 226.8330670
DAV: 2 -0.245493501386E+04 -0.15800E+00 -0.19222E+00 1881 0.148E+00 0.157E+00
Total vdW correction in eV: 226.8394308
DAV: 3 -0.245493906026E+04 -0.40464E-02 -0.74672E-02 1989 0.416E-01 0.151E+00
Total vdW correction in eV: 226.8386494
DAV: 4 -0.245492429122E+04 0.14769E-01 -0.48584E-02 1890 0.345E-01 0.865E-01
Total vdW correction in eV: 226.8369598
DAV: 5 -0.245491915247E+04 0.51387E-02 -0.22764E-02 1854 0.218E-01 0.203E-01
Total vdW correction in eV: 226.8366490
DAV: 6 -0.245491889533E+04 0.25714E-03 -0.50278E-03 1962 0.953E-02 0.968E-02
Total vdW correction in eV: 226.8359202
DAV: 7 -0.245491881368E+04 0.81652E-04 -0.10004E-03 1827 0.404E-02 0.508E-02
Total vdW correction in eV: 226.8352967
DAV: 8 -0.245491878263E+04 0.31048E-04 -0.13635E-04 1953 0.180E-02 0.253E-02
Total vdW correction in eV: 226.8349876
DAV: 9 -0.245491877304E+04 0.95894E-05 -0.46856E-05 1809 0.914E-03
Total vdW correction in eV: 226.8347539
Total vdW correction in eV: 226.8349491
148 F= -.24549188E+04 E0= -.24549208E+04 d E =-.169130E+00
trial-energy change: -0.169130 1 .order -0.169037 -0.260186 -0.077887
step: 0.3868(harm= 0.3868) dis= 0.04506 next Energy= -2454.935318 (dE=-0.186E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8403045
DAV: 1 -0.245490912471E+04 0.96579E-02 -0.18116E+01 1728 0.506E+00 0.956E-01
Total vdW correction in eV: 226.8448303
DAV: 2 -0.245493839802E+04 -0.29273E-01 -0.35046E-01 1782 0.635E-01 0.675E-01
Total vdW correction in eV: 226.8466588
DAV: 3 -0.245493939694E+04 -0.99892E-03 -0.12902E-02 1935 0.182E-01 0.647E-01
Total vdW correction in eV: 226.8458388
DAV: 4 -0.245493620194E+04 0.31950E-02 -0.73030E-03 1863 0.149E-01 0.362E-01
Total vdW correction in eV: 226.8451711
DAV: 5 -0.245493493174E+04 0.12702E-02 -0.43335E-03 1746 0.973E-02 0.722E-02
Total vdW correction in eV: 226.8451848
DAV: 6 -0.245493491134E+04 0.20402E-04 -0.91068E-04 1953 0.396E-02 0.409E-02
Total vdW correction in eV: 226.8449972
DAV: 7 -0.245493489404E+04 0.17306E-04 -0.15274E-04 1872 0.159E-02 0.217E-02
Total vdW correction in eV: 226.8447633
DAV: 8 -0.245493488695E+04 0.70903E-05 -0.22004E-05 1350 0.789E-03
Total vdW correction in eV: 226.8444307
Total vdW correction in eV: 226.8446418
149 F= -.24549349E+04 E0= -.24549366E+04 d E =-.185244E+00
curvature: -3.72 expect dE=-0.376E+01 dE for cont linesearch -0.146E-04
trial: gam= 1.06077 g(F)= 0.101E+01 g(S)= 0.000E+00 ort =-0.852E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.218E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8563743
DAV: 1 -0.245493545500E+04 -0.56096E-03 -0.10069E+02 1728 0.119E+01 0.229E+00
Total vdW correction in eV: 226.8612957
DAV: 2 -0.245510378971E+04 -0.16833E+00 -0.19996E+00 1881 0.152E+00 0.177E+00
Total vdW correction in eV: 226.8606328
DAV: 3 -0.245510833475E+04 -0.45450E-02 -0.91523E-02 2025 0.491E-01 0.155E+00
Total vdW correction in eV: 226.8608457
DAV: 4 -0.245507844011E+04 0.29895E-01 -0.32518E-02 1854 0.342E-01 0.644E-01
Total vdW correction in eV: 226.8568996
DAV: 5 -0.245507946936E+04 -0.10292E-02 -0.28265E-02 1908 0.206E-01 0.221E-01
Total vdW correction in eV: 226.8553451
DAV: 6 -0.245507901104E+04 0.45832E-03 -0.36916E-03 1989 0.862E-02 0.106E-01
Total vdW correction in eV: 226.8550134
DAV: 7 -0.245507889292E+04 0.11812E-03 -0.98077E-04 1827 0.418E-02 0.446E-02
Total vdW correction in eV: 226.8546613
DAV: 8 -0.245507886436E+04 0.28552E-04 -0.14666E-04 1908 0.182E-02 0.260E-02
Total vdW correction in eV: 226.8545747
DAV: 9 -0.245507884822E+04 0.16142E-04 -0.56624E-05 1872 0.112E-02 0.941E-03
Total vdW correction in eV: 226.8546350
DAV: 10 -0.245507884246E+04 0.57633E-05 -0.96507E-06 1341 0.582E-03
Total vdW correction in eV: 226.8546831
Total vdW correction in eV: 226.8546643
150 F= -.24550788E+04 E0= -.24550804E+04 d E =-.143956E+00
trial-energy change: -0.143956 1 .order -0.144978 -0.250085 -0.039871
step: 0.2985(harm= 0.2968) dis= 0.03819 next Energy= -2455.082753 (dE=-0.148E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8567272
DAV: 1 -0.245507725239E+04 0.15958E-02 -0.38902E+00 1728 0.234E+00 0.448E-01
Total vdW correction in eV: 226.8577764
DAV: 2 -0.245508403123E+04 -0.67788E-02 -0.76503E-02 1764 0.298E-01 0.348E-01
Total vdW correction in eV: 226.8570798
DAV: 3 -0.245508421233E+04 -0.18111E-03 -0.34044E-03 1872 0.974E-02 0.328E-01
Total vdW correction in eV: 226.8570183
DAV: 4 -0.245508289923E+04 0.13131E-02 -0.14697E-03 1791 0.705E-02 0.135E-01
Total vdW correction in eV: 226.8565416
DAV: 5 -0.245508271797E+04 0.18126E-03 -0.11091E-03 1746 0.452E-02 0.339E-02
Total vdW correction in eV: 226.8564437
DAV: 6 -0.245508270702E+04 0.10956E-04 -0.16109E-04 2007 0.176E-02 0.192E-02
Total vdW correction in eV: 226.8564629
DAV: 7 -0.245508269915E+04 0.78615E-05 -0.34117E-05 1656 0.922E-03
Total vdW correction in eV: 226.8562456
Total vdW correction in eV: 226.8564294
151 F= -.24550827E+04 E0= -.24550836E+04 d E =-.147812E+00
curvature: -3.22 expect dE=-0.285E+01 dE for cont linesearch -0.700E-07
trial: gam= 0.85603 g(F)= 0.885E+00 g(S)= 0.000E+00 ort =-0.688E-03 (trialstep = 0.259E+00)
search vector abs. value= 0.168E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8649124
DAV: 1 -0.245510972787E+04 -0.27021E-01 -0.84031E+01 1728 0.109E+01 0.212E+00
Total vdW correction in eV: 226.8649146
DAV: 2 -0.245526357358E+04 -0.15385E+00 -0.16801E+00 1863 0.143E+00 0.178E+00
Total vdW correction in eV: 226.8714941
DAV: 3 -0.245524553479E+04 0.18039E-01 -0.90446E-02 1980 0.483E-01 0.143E+00
Total vdW correction in eV: 226.8668520
DAV: 4 -0.245523064528E+04 0.14890E-01 -0.36289E-02 1863 0.315E-01 0.704E-01
Total vdW correction in eV: 226.8622826
DAV: 5 -0.245522887153E+04 0.17737E-02 -0.23102E-02 1863 0.214E-01 0.181E-01
Total vdW correction in eV: 226.8623268
DAV: 6 -0.245522871291E+04 0.15862E-03 -0.44747E-03 1953 0.893E-02 0.898E-02
Total vdW correction in eV: 226.8624312
DAV: 7 -0.245522862464E+04 0.88277E-04 -0.62575E-04 1899 0.322E-02 0.481E-02
Total vdW correction in eV: 226.8623192
DAV: 8 -0.245522858724E+04 0.37398E-04 -0.11453E-04 1917 0.163E-02 0.198E-02
Total vdW correction in eV: 226.8625728
DAV: 9 -0.245522857701E+04 0.10227E-04 -0.31413E-05 1512 0.806E-03 0.685E-03
Total vdW correction in eV: 226.8627622
DAV: 10 -0.245522857272E+04 0.42940E-05 -0.57307E-06 1332 0.399E-03
Total vdW correction in eV: 226.8637252
Total vdW correction in eV: 226.8629914
152 F= -.24552286E+04 E0= -.24552306E+04 d E =-.145874E+00
trial-energy change: -0.145874 1 .order -0.146324 -0.229390 -0.063259
step: 0.3603(harm= 0.3580) dis= 0.04096 next Energy= -2455.240868 (dE=-0.158E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8658463
DAV: 1 -0.245522279332E+04 0.57837E-02 -0.12757E+01 1728 0.425E+00 0.816E-01
Total vdW correction in eV: 226.8664339
DAV: 2 -0.245524634099E+04 -0.23548E-01 -0.25383E-01 1791 0.556E-01 0.712E-01
Total vdW correction in eV: 226.8684202
DAV: 3 -0.245524464148E+04 0.16995E-02 -0.14093E-02 1908 0.187E-01 0.589E-01
Total vdW correction in eV: 226.8664839
DAV: 4 -0.245524122306E+04 0.34184E-02 -0.50712E-03 1800 0.124E-01 0.257E-01
Total vdW correction in eV: 226.8649347
DAV: 5 -0.245524078745E+04 0.43561E-03 -0.38091E-03 1746 0.824E-02 0.599E-02
Total vdW correction in eV: 226.8652462
DAV: 6 -0.245524076673E+04 0.20720E-04 -0.55908E-04 2016 0.316E-02 0.335E-02
Total vdW correction in eV: 226.8653382
DAV: 7 -0.245524075571E+04 0.11022E-04 -0.95206E-05 1890 0.125E-02 0.170E-02
Total vdW correction in eV: 226.8653214
DAV: 8 -0.245524075008E+04 0.56315E-05 -0.13245E-05 1314 0.625E-03
Total vdW correction in eV: 226.8658567
Total vdW correction in eV: 226.8654139
153 F= -.24552408E+04 E0= -.24552422E+04 d E =-.158051E+00
curvature: -3.40 expect dE=-0.267E+01 dE for cont linesearch -0.219E-05
trial: gam= 0.88216 g(F)= 0.785E+00 g(S)= 0.000E+00 ort =-0.329E-02 (trialstep = 0.279E+00)
search vector abs. value= 0.139E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8764552
DAV: 1 -0.245526945758E+04 -0.28702E-01 -0.81130E+01 1728 0.107E+01 0.202E+00
Total vdW correction in eV: 226.8814064
DAV: 2 -0.245540187446E+04 -0.13242E+00 -0.16098E+00 1854 0.136E+00 0.139E+00
Total vdW correction in eV: 226.8858383
DAV: 3 -0.245540408441E+04 -0.22099E-02 -0.57397E-02 1962 0.364E-01 0.129E+00
Total vdW correction in eV: 226.8840845
DAV: 4 -0.245539534775E+04 0.87367E-02 -0.35486E-02 1890 0.303E-01 0.825E-01
Total vdW correction in eV: 226.8812597
DAV: 5 -0.245538983637E+04 0.55114E-02 -0.17774E-02 1854 0.198E-01 0.188E-01
Total vdW correction in eV: 226.8815036
DAV: 6 -0.245538965337E+04 0.18300E-03 -0.41222E-03 1962 0.853E-02 0.886E-02
Total vdW correction in eV: 226.8812566
DAV: 7 -0.245538957896E+04 0.74410E-04 -0.79888E-04 1818 0.365E-02 0.464E-02
Total vdW correction in eV: 226.8808662
DAV: 8 -0.245538955386E+04 0.25096E-04 -0.10823E-04 1998 0.164E-02 0.248E-02
Total vdW correction in eV: 226.8808217
DAV: 9 -0.245538954549E+04 0.83663E-05 -0.43426E-05 1737 0.861E-03
Total vdW correction in eV: 226.8812049
Total vdW correction in eV: 226.8808845
154 F= -.24553895E+04 E0= -.24553910E+04 d E =-.148795E+00
trial-energy change: -0.148795 1 .order -0.148955 -0.218517 -0.079394
step: 0.4390(harm= 0.4390) dis= 0.04523 next Energy= -2455.412359 (dE=-0.172E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.8863747
DAV: 1 -0.245537263355E+04 0.16920E-01 -0.26422E+01 1728 0.611E+00 0.115E+00
Total vdW correction in eV: 226.8893631
DAV: 2 -0.245541619475E+04 -0.43561E-01 -0.52350E-01 1809 0.775E-01 0.793E-01
Total vdW correction in eV: 226.8911819
DAV: 3 -0.245541704461E+04 -0.84986E-03 -0.18385E-02 1944 0.210E-01 0.732E-01
Total vdW correction in eV: 226.8898667
DAV: 4 -0.245541397013E+04 0.30745E-02 -0.10469E-02 1863 0.175E-01 0.472E-01
Total vdW correction in eV: 226.8884296
DAV: 5 -0.245541176826E+04 0.22019E-02 -0.59327E-03 1773 0.117E-01 0.920E-02
Total vdW correction in eV: 226.8887023
DAV: 6 -0.245541174144E+04 0.26825E-04 -0.13591E-03 1971 0.477E-02 0.500E-02
Total vdW correction in eV: 226.8886865
DAV: 7 -0.245541171413E+04 0.27303E-04 -0.22386E-04 1872 0.195E-02 0.266E-02
Total vdW correction in eV: 226.8884943
DAV: 8 -0.245541170490E+04 0.92375E-05 -0.32820E-05 1593 0.938E-03
Total vdW correction in eV: 226.8886175
Total vdW correction in eV: 226.8884869
155 F= -.24554117E+04 E0= -.24554128E+04 d E =-.170955E+00
curvature: -3.90 expect dE=-0.319E+01 dE for cont linesearch -0.756E-05
trial: gam= 1.03983 g(F)= 0.820E+00 g(S)= 0.000E+00 ort =-0.519E-02 (trialstep = 0.273E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9018543
DAV: 1 -0.245542587203E+04 -0.14158E-01 -0.89058E+01 1728 0.112E+01 0.214E+00
Total vdW correction in eV: 226.9054471
DAV: 2 -0.245559138867E+04 -0.16552E+00 -0.17928E+00 1881 0.145E+00 0.201E+00
Total vdW correction in eV: 226.9062118
DAV: 3 -0.245557709292E+04 0.14296E-01 -0.12234E-01 1998 0.502E-01 0.149E+00
Total vdW correction in eV: 226.9037489
DAV: 4 -0.245555429021E+04 0.22803E-01 -0.28065E-02 1836 0.302E-01 0.638E-01
Total vdW correction in eV: 226.9001970
DAV: 5 -0.245555508502E+04 -0.79481E-03 -0.25446E-02 1926 0.206E-01 0.249E-01
Total vdW correction in eV: 226.8988229
DAV: 6 -0.245555448929E+04 0.59573E-03 -0.39501E-03 1944 0.903E-02 0.948E-02
Total vdW correction in eV: 226.8984954
DAV: 7 -0.245555438622E+04 0.10307E-03 -0.90810E-04 1818 0.399E-02 0.386E-02
Total vdW correction in eV: 226.8982801
DAV: 8 -0.245555435550E+04 0.30718E-04 -0.11552E-04 2007 0.175E-02 0.213E-02
Total vdW correction in eV: 226.8981412
DAV: 9 -0.245555433290E+04 0.22601E-04 -0.44164E-05 1746 0.137E-02 0.915E-03
Total vdW correction in eV: 226.8981523
DAV: 10 -0.245555432291E+04 0.99832E-05 -0.21610E-05 1476 0.925E-03
Total vdW correction in eV: 226.8975247
Total vdW correction in eV: 226.8980939
156 F= -.24555543E+04 E0= -.24555532E+04 d E =-.142618E+00
trial-energy change: -0.142618 1 .order -0.142543 -0.222517 -0.062569
step: 0.3802(harm= 0.3802) dis= 0.04108 next Energy= -2455.566486 (dE=-0.155E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9027798
DAV: 1 -0.245554717263E+04 0.71603E-02 -0.13631E+01 1728 0.439E+00 0.838E-01
Total vdW correction in eV: 226.9043406
DAV: 2 -0.245557306646E+04 -0.25894E-01 -0.27122E-01 1809 0.569E-01 0.786E-01
Total vdW correction in eV: 226.9038176
DAV: 3 -0.245557066383E+04 0.24026E-02 -0.15546E-02 1944 0.198E-01 0.596E-01
Total vdW correction in eV: 226.9028902
DAV: 4 -0.245556680607E+04 0.38578E-02 -0.47142E-03 1800 0.123E-01 0.245E-01
Total vdW correction in eV: 226.9017987
DAV: 5 -0.245556642189E+04 0.38418E-03 -0.37705E-03 1827 0.877E-02 0.710E-02
Total vdW correction in eV: 226.9016289
DAV: 6 -0.245556634107E+04 0.80827E-04 -0.74300E-04 2025 0.421E-02 0.400E-02
Total vdW correction in eV: 226.9015930
DAV: 7 -0.245556626760E+04 0.73465E-04 -0.17579E-04 1926 0.264E-02 0.237E-02
Total vdW correction in eV: 226.9016206
DAV: 8 -0.245556619836E+04 0.69237E-04 -0.47278E-05 1872 0.224E-02 0.160E-02
Total vdW correction in eV: 226.9015820
DAV: 9 -0.245556611149E+04 0.86873E-04 -0.27830E-05 1647 0.285E-02 0.131E-02
Total vdW correction in eV: 226.9016047
DAV: 10 -0.245556603757E+04 0.73923E-04 -0.10801E-04 2097 0.296E-02 0.123E-02
Total vdW correction in eV: 226.9015572
DAV: 11 -0.245556590287E+04 0.13470E-03 -0.65705E-05 1962 0.538E-02 0.104E-02
Total vdW correction in eV: 226.9014746
DAV: 12 -0.245556574907E+04 0.15380E-03 -0.59293E-04 2637 0.115E-01 0.116E-02
Total vdW correction in eV: 226.9013980
DAV: 13 -0.245556585136E+04 -0.10229E-03 -0.10749E-03 1845 0.317E-02 0.259E-02
Total vdW correction in eV: 226.9013820
DAV: 14 -0.245556585106E+04 0.29815E-06 -0.43989E-05 1665 0.807E-03
Total vdW correction in eV: 226.9009081
Total vdW correction in eV: 226.9013544
157 F= -.24555659E+04 E0= -.24555580E+04 d E =-.154146E+00
curvature: -3.69 expect dE=-0.344E+01 dE for cont linesearch -0.315E-05
trial: gam= 1.11991 g(F)= 0.932E+00 g(S)= 0.000E+00 ort =-0.367E-02 (trialstep = 0.224E+00)
search vector abs. value= 0.208E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9109868
DAV: 1 -0.245558046946E+04 -0.14618E-01 -0.78838E+01 1728 0.106E+01 0.200E+00
Total vdW correction in eV: 226.9109252
DAV: 2 -0.245571240903E+04 -0.13194E+00 -0.15718E+00 1836 0.134E+00 0.145E+00
Total vdW correction in eV: 226.9142020
DAV: 3 -0.245571702152E+04 -0.46125E-02 -0.62499E-02 2007 0.403E-01 0.148E+00
Total vdW correction in eV: 226.9112430
DAV: 4 -0.245569934451E+04 0.17677E-01 -0.38427E-02 1863 0.313E-01 0.741E-01
Total vdW correction in eV: 226.9055723
DAV: 5 -0.245569561469E+04 0.37298E-02 -0.19061E-02 1863 0.218E-01 0.160E-01
Total vdW correction in eV: 226.9053280
DAV: 6 -0.245569537634E+04 0.23835E-03 -0.54455E-03 1953 0.106E-01 0.100E-01
Total vdW correction in eV: 226.9049520
DAV: 7 -0.245569501582E+04 0.36052E-03 -0.92987E-04 1908 0.543E-02 0.583E-02
Total vdW correction in eV: 226.9043676
DAV: 8 -0.245569465697E+04 0.35885E-03 -0.15551E-04 2331 0.503E-02 0.353E-02
Total vdW correction in eV: 226.9040649
DAV: 9 -0.245569426046E+04 0.39651E-03 -0.23729E-04 2313 0.715E-02 0.180E-02
Total vdW correction in eV: 226.9043909
DAV: 10 -0.245569418914E+04 0.71328E-04 -0.64972E-04 2007 0.455E-02 0.220E-02
Total vdW correction in eV: 226.9046306
DAV: 11 -0.245569419001E+04 -0.86925E-06 -0.23664E-04 1836 0.176E-02 0.207E-02
Total vdW correction in eV: 226.9047070
DAV: 12 -0.245569416478E+04 0.25225E-04 -0.12194E-05 1395 0.886E-03 0.135E-02
Total vdW correction in eV: 226.9051689
DAV: 13 -0.245569413419E+04 0.30586E-04 -0.44292E-05 1728 0.122E-02 0.862E-03
Total vdW correction in eV: 226.9053965
DAV: 14 -0.245569413055E+04 0.36390E-05 -0.12434E-05 1350 0.759E-03
Total vdW correction in eV: 226.9060167
Total vdW correction in eV: 226.9055456
158 F= -.24556941E+04 E0= -.24556957E+04 d E =-.128279E+00
trial-energy change: -0.128279 1 .order -0.129019 -0.208181 -0.049858
step: 0.2979(harm= 0.2952) dis= 0.03700 next Energy= -2455.702258 (dE=-0.136E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9083192
DAV: 1 -0.245568970544E+04 0.44288E-02 -0.84382E+00 1728 0.345E+00 0.649E-01
Total vdW correction in eV: 226.9086202
DAV: 2 -0.245570412882E+04 -0.14423E-01 -0.16687E-01 1755 0.438E-01 0.470E-01
Total vdW correction in eV: 226.9092439
DAV: 3 -0.245570465453E+04 -0.52571E-03 -0.60048E-03 1926 0.127E-01 0.465E-01
Total vdW correction in eV: 226.9080808
DAV: 4 -0.245570269585E+04 0.19587E-02 -0.32812E-03 1836 0.102E-01 0.238E-01
Total vdW correction in eV: 226.9069569
DAV: 5 -0.245570208952E+04 0.60633E-03 -0.21188E-03 1746 0.666E-02 0.465E-02
Total vdW correction in eV: 226.9071779
DAV: 6 -0.245570208444E+04 0.50855E-05 -0.38842E-04 2016 0.253E-02 0.276E-02
Total vdW correction in eV: 226.9072090
DAV: 7 -0.245570207625E+04 0.81850E-05 -0.61024E-05 1863 0.104E-02
Total vdW correction in eV: 226.9071409
Total vdW correction in eV: 226.9071464
159 F= -.24557021E+04 E0= -.24557035E+04 d E =-.136225E+00
curvature: -3.30 expect dE=-0.248E+01 dE for cont linesearch -0.518E-05
trial: gam= 0.80517 g(F)= 0.753E+00 g(S)= 0.000E+00 ort =-0.571E-02 (trialstep = 0.239E+00)
search vector abs. value= 0.142E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9125573
DAV: 1 -0.245573253361E+04 -0.30449E-01 -0.62138E+01 1728 0.937E+00 0.174E+00
Total vdW correction in eV: 226.9150434
DAV: 2 -0.245583496872E+04 -0.10244E+00 -0.12376E+00 1827 0.118E+00 0.117E+00
Total vdW correction in eV: 226.9152101
DAV: 3 -0.245582783492E+04 0.71338E-02 -0.33717E-02 1890 0.256E-01 0.672E-01
Total vdW correction in eV: 226.9116888
DAV: 4 -0.245582849911E+04 -0.66420E-03 -0.18561E-02 1818 0.205E-01 0.397E-01
Total vdW correction in eV: 226.9113234
DAV: 5 -0.245582757926E+04 0.91985E-03 -0.60088E-03 1980 0.123E-01 0.246E-01
Total vdW correction in eV: 226.9121368
DAV: 6 -0.245582671637E+04 0.86290E-03 -0.14469E-03 1791 0.665E-02 0.705E-02
Total vdW correction in eV: 226.9124619
DAV: 7 -0.245582667661E+04 0.39757E-04 -0.56194E-04 1872 0.293E-02 0.386E-02
Total vdW correction in eV: 226.9123689
DAV: 8 -0.245582665529E+04 0.21325E-04 -0.74676E-05 1818 0.134E-02 0.152E-02
Total vdW correction in eV: 226.9125634
DAV: 9 -0.245582665082E+04 0.44704E-05 -0.23110E-05 1386 0.664E-03
Total vdW correction in eV: 226.9131348
Total vdW correction in eV: 226.9126614
160 F= -.24558267E+04 E0= -.24558279E+04 d E =-.124575E+00
trial-energy change: -0.124575 1 .order -0.124714 -0.178987 -0.070441
step: 0.3944(harm= 0.3944) dis= 0.04076 next Energy= -2455.849646 (dE=-0.148E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9154078
DAV: 1 -0.245581003892E+04 0.16616E-01 -0.26169E+01 1728 0.608E+00 0.113E+00
Total vdW correction in eV: 226.9170786
DAV: 2 -0.245585347261E+04 -0.43434E-01 -0.52085E-01 1818 0.767E-01 0.760E-01
Total vdW correction in eV: 226.9166714
DAV: 3 -0.245585030797E+04 0.31646E-02 -0.14096E-02 1890 0.167E-01 0.436E-01
Total vdW correction in eV: 226.9146918
DAV: 4 -0.245585096958E+04 -0.66161E-03 -0.81455E-03 1800 0.140E-01 0.339E-01
Total vdW correction in eV: 226.9143672
DAV: 5 -0.245584980684E+04 0.11627E-02 -0.29682E-03 1926 0.877E-02 0.136E-01
Total vdW correction in eV: 226.9148164
DAV: 6 -0.245584953143E+04 0.27541E-03 -0.68001E-04 1764 0.430E-02 0.467E-02
Total vdW correction in eV: 226.9151063
DAV: 7 -0.245584951217E+04 0.19266E-04 -0.23929E-04 1944 0.193E-02 0.253E-02
Total vdW correction in eV: 226.9150826
DAV: 8 -0.245584950251E+04 0.96576E-05 -0.30693E-05 1431 0.897E-03
Total vdW correction in eV: 226.9157099
Total vdW correction in eV: 226.9152323
161 F= -.24558495E+04 E0= -.24558508E+04 d E =-.147426E+00
curvature: -3.74 expect dE=-0.263E+01 dE for cont linesearch -0.712E-08
trial: gam= 0.92929 g(F)= 0.702E+00 g(S)= 0.000E+00 ort =-0.164E-03 (trialstep = 0.270E+00)
search vector abs. value= 0.130E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9206232
DAV: 1 -0.245586575693E+04 -0.16245E-01 -0.73136E+01 1728 0.102E+01 0.189E+00
Total vdW correction in eV: 226.9209879
DAV: 2 -0.245598735563E+04 -0.12160E+00 -0.14735E+00 1827 0.129E+00 0.126E+00
Total vdW correction in eV: 226.9204341
DAV: 3 -0.245597930300E+04 0.80526E-02 -0.39579E-02 1917 0.274E-01 0.726E-01
Total vdW correction in eV: 226.9157713
DAV: 4 -0.245597805792E+04 0.12451E-02 -0.21333E-02 1809 0.213E-01 0.181E-01
Total vdW correction in eV: 226.9162169
DAV: 5 -0.245597820658E+04 -0.14866E-03 -0.41942E-03 2043 0.939E-02 0.147E-01
Total vdW correction in eV: 226.9160552
DAV: 6 -0.245597817180E+04 0.34776E-04 -0.98785E-04 1863 0.489E-02 0.120E-01
Total vdW correction in eV: 226.9161973
DAV: 7 -0.245597797179E+04 0.20002E-03 -0.27705E-04 1809 0.281E-02 0.399E-02
Total vdW correction in eV: 226.9159308
DAV: 8 -0.245597794437E+04 0.27418E-04 -0.11870E-04 1836 0.150E-02 0.154E-02
Total vdW correction in eV: 226.9158152
DAV: 9 -0.245597793972E+04 0.46524E-05 -0.27844E-05 1557 0.777E-03
Total vdW correction in eV: 226.9157439
Total vdW correction in eV: 226.9158140
162 F= -.24559779E+04 E0= -.24559792E+04 d E =-.128437E+00
trial-energy change: -0.128437 1 .order -0.128392 -0.189721 -0.067063
step: 0.4179(harm= 0.4179) dis= 0.04180 next Energy= -2455.996228 (dE=-0.147E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9180426
DAV: 1 -0.245596281619E+04 0.15128E-01 -0.21865E+01 1728 0.556E+00 0.103E+00
Total vdW correction in eV: 226.9182967
DAV: 2 -0.245599945418E+04 -0.36638E-01 -0.43881E-01 1809 0.703E-01 0.689E-01
Total vdW correction in eV: 226.9173309
DAV: 3 -0.245599685787E+04 0.25963E-02 -0.11886E-02 1854 0.151E-01 0.394E-01
Total vdW correction in eV: 226.9150760
DAV: 4 -0.245599622885E+04 0.62902E-03 -0.64571E-03 1773 0.120E-01 0.119E-01
Total vdW correction in eV: 226.9149102
DAV: 5 -0.245599648603E+04 -0.25718E-03 -0.15429E-03 2034 0.611E-02 0.158E-01
Total vdW correction in eV: 226.9152717
DAV: 6 -0.245599614840E+04 0.33763E-03 -0.45077E-04 1836 0.369E-02 0.438E-02
Total vdW correction in eV: 226.9152770
DAV: 7 -0.245599612478E+04 0.23624E-04 -0.13953E-04 1791 0.155E-02 0.226E-02
Total vdW correction in eV: 226.9150973
DAV: 8 -0.245599611426E+04 0.10515E-04 -0.21697E-05 1377 0.814E-03 0.897E-03
Total vdW correction in eV: 226.9150212
DAV: 9 -0.245599611104E+04 0.32230E-05 -0.11451E-05 1305 0.576E-03
Total vdW correction in eV: 226.9148207
Total vdW correction in eV: 226.9150125
163 F= -.24559961E+04 E0= -.24559966E+04 d E =-.146609E+00
curvature: -3.86 expect dE=-0.265E+01 dE for cont linesearch -0.929E-06
trial: gam= 0.98474 g(F)= 0.686E+00 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.293E+00)
search vector abs. value= 0.133E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9209586
DAV: 1 -0.245597888118E+04 0.17233E-01 -0.87903E+01 1728 0.112E+01 0.210E+00
Total vdW correction in eV: 226.9211766
DAV: 2 -0.245613159606E+04 -0.15271E+00 -0.17848E+00 1854 0.143E+00 0.156E+00
Total vdW correction in eV: 226.9246979
DAV: 3 -0.245613680542E+04 -0.52094E-02 -0.72399E-02 2025 0.424E-01 0.160E+00
Total vdW correction in eV: 226.9215253
DAV: 4 -0.245611554131E+04 0.21264E-01 -0.40487E-02 1881 0.327E-01 0.778E-01
Total vdW correction in eV: 226.9163681
DAV: 5 -0.245611283177E+04 0.27095E-02 -0.23073E-02 1854 0.212E-01 0.159E-01
Total vdW correction in eV: 226.9168374
DAV: 6 -0.245611281519E+04 0.16574E-04 -0.42776E-03 1998 0.847E-02 0.897E-02
Total vdW correction in eV: 226.9167952
DAV: 7 -0.245611273629E+04 0.78906E-04 -0.73373E-04 1827 0.358E-02 0.459E-02
Total vdW correction in eV: 226.9164573
DAV: 8 -0.245611270659E+04 0.29694E-04 -0.11905E-04 2016 0.170E-02 0.198E-02
Total vdW correction in eV: 226.9165860
DAV: 9 -0.245611269917E+04 0.74248E-05 -0.37303E-05 1656 0.817E-03
Total vdW correction in eV: 226.9174256
Total vdW correction in eV: 226.9167116
164 F= -.24561127E+04 E0= -.24561132E+04 d E =-.116588E+00
trial-energy change: -0.116588 1 .order -0.116534 -0.200606 -0.032463
step: 0.3498(harm= 0.3498) dis= 0.03595 next Energy= -2456.115779 (dE=-0.120E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9176500
DAV: 1 -0.245611078089E+04 0.19257E-02 -0.32773E+00 1746 0.216E+00 0.404E-01
Total vdW correction in eV: 226.9177870
DAV: 2 -0.245611663662E+04 -0.58557E-02 -0.66051E-02 1755 0.276E-01 0.302E-01
Total vdW correction in eV: 226.9180771
DAV: 3 -0.245611689760E+04 -0.26098E-03 -0.24706E-03 1881 0.829E-02 0.305E-01
Total vdW correction in eV: 226.9172888
DAV: 4 -0.245611593926E+04 0.95834E-03 -0.11754E-03 1827 0.637E-02 0.142E-01
Total vdW correction in eV: 226.9167624
DAV: 5 -0.245611571155E+04 0.22771E-03 -0.90315E-04 1746 0.429E-02 0.297E-02
Total vdW correction in eV: 226.9170084
DAV: 6 -0.245611570817E+04 0.33774E-05 -0.14569E-04 2007 0.160E-02 0.173E-02
Total vdW correction in eV: 226.9170820
DAV: 7 -0.245611570488E+04 0.32964E-05 -0.27426E-05 1449 0.709E-03
Total vdW correction in eV: 226.9172446
Total vdW correction in eV: 226.9170721
165 F= -.24561157E+04 E0= -.24561161E+04 d E =-.119594E+00
curvature: -3.39 expect dE=-0.241E+01 dE for cont linesearch -0.285E-05
trial: gam= 1.03568 g(F)= 0.711E+00 g(S)= 0.000E+00 ort =-0.334E-02 (trialstep = 0.271E+00)
search vector abs. value= 0.149E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9255906
DAV: 1 -0.245610003843E+04 0.15670E-01 -0.85936E+01 1728 0.110E+01 0.208E+00
Total vdW correction in eV: 226.9326357
DAV: 2 -0.245625976875E+04 -0.15973E+00 -0.17529E+00 1845 0.143E+00 0.187E+00
Total vdW correction in eV: 226.9328549
DAV: 3 -0.245625256030E+04 0.72085E-02 -0.93769E-02 1989 0.479E-01 0.148E+00
Total vdW correction in eV: 226.9306978
DAV: 4 -0.245622889882E+04 0.23661E-01 -0.25746E-02 1845 0.298E-01 0.630E-01
Total vdW correction in eV: 226.9280063
DAV: 5 -0.245622971643E+04 -0.81761E-03 -0.24278E-02 1899 0.201E-01 0.241E-01
Total vdW correction in eV: 226.9279466
DAV: 6 -0.245622918818E+04 0.52825E-03 -0.35935E-03 1962 0.853E-02 0.923E-02
Total vdW correction in eV: 226.9282831
DAV: 7 -0.245622910517E+04 0.83005E-04 -0.85729E-04 1818 0.383E-02 0.396E-02
Total vdW correction in eV: 226.9282052
DAV: 8 -0.245622908404E+04 0.21130E-04 -0.10876E-04 2034 0.151E-02 0.211E-02
Total vdW correction in eV: 226.9284596
DAV: 9 -0.245622907521E+04 0.88334E-05 -0.47635E-05 1728 0.930E-03
Total vdW correction in eV: 226.9297386
Total vdW correction in eV: 226.9286578
166 F= -.24562291E+04 E0= -.24562288E+04 d E =-.113370E+00
trial-energy change: -0.113370 1 .order -0.113781 -0.191325 -0.036236
step: 0.3350(harm= 0.3337) dis= 0.03700 next Energy= -2456.233388 (dE=-0.118E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9304360
DAV: 1 -0.245622598539E+04 0.30987E-02 -0.48814E+00 1746 0.263E+00 0.496E-01
Total vdW correction in eV: 226.9322056
DAV: 2 -0.245623536207E+04 -0.93767E-02 -0.99059E-02 1764 0.342E-01 0.442E-01
Total vdW correction in eV: 226.9316214
DAV: 3 -0.245623495606E+04 0.40601E-03 -0.47245E-03 1881 0.115E-01 0.365E-01
Total vdW correction in eV: 226.9312354
DAV: 4 -0.245623344969E+04 0.15064E-02 -0.15673E-03 1782 0.743E-02 0.152E-01
Total vdW correction in eV: 226.9309823
DAV: 5 -0.245623327846E+04 0.17123E-03 -0.14449E-03 1773 0.502E-02 0.398E-02
Total vdW correction in eV: 226.9311919
DAV: 6 -0.245623326648E+04 0.11979E-04 -0.18567E-04 2034 0.185E-02 0.207E-02
Total vdW correction in eV: 226.9313530
DAV: 7 -0.245623326279E+04 0.36895E-05 -0.40739E-05 1701 0.832E-03
Total vdW correction in eV: 226.9318007
Total vdW correction in eV: 226.9313829
167 F= -.24562333E+04 E0= -.24562329E+04 d E =-.117558E+00
curvature: -3.52 expect dE=-0.234E+01 dE for cont linesearch -0.174E-05
trial: gam= 0.93827 g(F)= 0.666E+00 g(S)= 0.000E+00 ort =-0.271E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.138E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9445088
DAV: 1 -0.245621562046E+04 0.17646E-01 -0.88341E+01 1728 0.112E+01 0.207E+00
Total vdW correction in eV: 226.9531866
DAV: 2 -0.245636701311E+04 -0.15139E+00 -0.17874E+00 1836 0.142E+00 0.144E+00
Total vdW correction in eV: 226.9572256
DAV: 3 -0.245637057966E+04 -0.35666E-02 -0.55781E-02 2007 0.380E-01 0.140E+00
Total vdW correction in eV: 226.9558259
DAV: 4 -0.245635823541E+04 0.12344E-01 -0.29618E-02 1890 0.312E-01 0.833E-01
Total vdW correction in eV: 226.9543146
DAV: 5 -0.245635332627E+04 0.49091E-02 -0.19242E-02 1845 0.207E-01 0.182E-01
Total vdW correction in eV: 226.9551698
DAV: 6 -0.245635324575E+04 0.80529E-04 -0.44199E-03 2016 0.863E-02 0.913E-02
Total vdW correction in eV: 226.9549430
DAV: 7 -0.245635316927E+04 0.76476E-04 -0.82681E-04 1863 0.379E-02 0.450E-02
Total vdW correction in eV: 226.9544264
DAV: 8 -0.245635314378E+04 0.25493E-04 -0.10974E-04 1935 0.166E-02 0.233E-02
Total vdW correction in eV: 226.9542729
DAV: 9 -0.245635313569E+04 0.80880E-05 -0.47231E-05 1782 0.925E-03
Total vdW correction in eV: 226.9542635
Total vdW correction in eV: 226.9543009
168 F= -.24563531E+04 E0= -.24563534E+04 d E =-.119873E+00
trial-energy change: -0.119873 1 .order -0.120086 -0.187889 -0.052284
step: 0.3927(harm= 0.3927) dis= 0.04205 next Energy= -2456.363428 (dE=-0.130E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9588602
DAV: 1 -0.245634247271E+04 0.10671E-01 -0.13133E+01 1728 0.431E+00 0.794E-01
Total vdW correction in eV: 226.9621357
DAV: 2 -0.245636530891E+04 -0.22836E-01 -0.26483E-01 1800 0.548E-01 0.559E-01
Total vdW correction in eV: 226.9630823
DAV: 3 -0.245636590152E+04 -0.59261E-03 -0.82112E-03 1908 0.150E-01 0.541E-01
Total vdW correction in eV: 226.9622325
DAV: 4 -0.245636372998E+04 0.21715E-02 -0.38647E-03 1836 0.122E-01 0.313E-01
Total vdW correction in eV: 226.9618838
DAV: 5 -0.245636277997E+04 0.95001E-03 -0.29906E-03 1773 0.831E-02 0.589E-02
Total vdW correction in eV: 226.9623020
DAV: 6 -0.245636278247E+04 -0.24988E-05 -0.65095E-04 2025 0.324E-02 0.347E-02
Total vdW correction in eV: 226.9622943
DAV: 7 -0.245636277034E+04 0.12136E-04 -0.10910E-04 1863 0.138E-02 0.175E-02
Total vdW correction in eV: 226.9621224
DAV: 8 -0.245636276573E+04 0.46051E-05 -0.13804E-05 1296 0.649E-03
Total vdW correction in eV: 226.9618385
Total vdW correction in eV: 226.9620425
169 F= -.24563628E+04 E0= -.24563630E+04 d E =-.129503E+00
curvature: -4.09 expect dE=-0.245E+01 dE for cont linesearch -0.119E-04
trial: gam= 0.90892 g(F)= 0.600E+00 g(S)= 0.000E+00 ort =-0.633E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.120E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9766987
DAV: 1 -0.245634570025E+04 0.17070E-01 -0.89486E+01 1728 0.112E+01 0.209E+00
Total vdW correction in eV: 226.9790580
DAV: 2 -0.245650461740E+04 -0.15892E+00 -0.18121E+00 1836 0.144E+00 0.158E+00
Total vdW correction in eV: 226.9835291
DAV: 3 -0.245650819277E+04 -0.35754E-02 -0.69638E-02 2016 0.431E-01 0.160E+00
Total vdW correction in eV: 226.9807649
DAV: 4 -0.245648667766E+04 0.21515E-01 -0.32286E-02 1872 0.322E-01 0.760E-01
Total vdW correction in eV: 226.9768341
DAV: 5 -0.245648459806E+04 0.20796E-02 -0.23224E-02 1890 0.212E-01 0.148E-01
Total vdW correction in eV: 226.9771535
DAV: 6 -0.245648465106E+04 -0.53000E-04 -0.43147E-03 1980 0.832E-02 0.870E-02
Total vdW correction in eV: 226.9769541
DAV: 7 -0.245648458822E+04 0.62831E-04 -0.64178E-04 1890 0.329E-02 0.444E-02
Total vdW correction in eV: 226.9764154
DAV: 8 -0.245648456103E+04 0.27196E-04 -0.98730E-05 1944 0.154E-02 0.185E-02
Total vdW correction in eV: 226.9763546
DAV: 9 -0.245648455595E+04 0.50815E-05 -0.34032E-05 1629 0.764E-03
Total vdW correction in eV: 226.9766084
Total vdW correction in eV: 226.9763789
170 F= -.24564846E+04 E0= -.24564844E+04 d E =-.121790E+00
trial-energy change: -0.121790 1 .order -0.121869 -0.181279 -0.062458
step: 0.4657(harm= 0.4657) dis= 0.04685 next Energy= -2456.501050 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9833223
DAV: 1 -0.245646282963E+04 0.21731E-01 -0.24728E+01 1728 0.590E+00 0.109E+00
Total vdW correction in eV: 226.9847184
DAV: 2 -0.245650671111E+04 -0.43881E-01 -0.49515E-01 1818 0.753E-01 0.837E-01
Total vdW correction in eV: 226.9863849
DAV: 3 -0.245650810699E+04 -0.13959E-02 -0.18266E-02 1989 0.228E-01 0.845E-01
Total vdW correction in eV: 226.9845263
DAV: 4 -0.245650142521E+04 0.66818E-02 -0.76654E-03 1845 0.170E-01 0.382E-01
Total vdW correction in eV: 226.9827344
DAV: 5 -0.245650065415E+04 0.77106E-03 -0.66772E-03 1845 0.112E-01 0.780E-02
Total vdW correction in eV: 226.9831086
DAV: 6 -0.245650064964E+04 0.45089E-05 -0.11070E-03 2007 0.428E-02 0.455E-02
Total vdW correction in eV: 226.9830852
DAV: 7 -0.245650063260E+04 0.17036E-04 -0.18683E-04 1863 0.176E-02 0.228E-02
Total vdW correction in eV: 226.9828583
DAV: 8 -0.245650062411E+04 0.84920E-05 -0.24373E-05 1449 0.817E-03
Total vdW correction in eV: 226.9829432
Total vdW correction in eV: 226.9828237
171 F= -.24565006E+04 E0= -.24565000E+04 d E =-.137858E+00
curvature: -4.70 expect dE=-0.330E+01 dE for cont linesearch -0.470E-05
trial: gam= 1.16106 g(F)= 0.703E+00 g(S)= 0.000E+00 ort =-0.346E-02 (trialstep = 0.240E+00)
search vector abs. value= 0.169E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 226.9939150
DAV: 1 -0.245648954236E+04 0.11090E-01 -0.78569E+01 1728 0.105E+01 0.194E+00
Total vdW correction in eV: 226.9981700
DAV: 2 -0.245662127063E+04 -0.13173E+00 -0.15882E+00 1845 0.133E+00 0.130E+00
Total vdW correction in eV: 226.9977033
DAV: 3 -0.245661547472E+04 0.57959E-02 -0.41356E-02 1917 0.301E-01 0.882E-01
Total vdW correction in eV: 226.9979702
DAV: 4 -0.245662796896E+04 -0.12494E-01 -0.27839E-02 1944 0.291E-01 0.123E+00
Total vdW correction in eV: 226.9962841
DAV: 5 -0.245661071768E+04 0.17251E-01 -0.19816E-02 1854 0.241E-01 0.182E-01
Total vdW correction in eV: 226.9954803
DAV: 6 -0.245661115285E+04 -0.43517E-03 -0.50482E-03 1917 0.919E-02 0.923E-02
Total vdW correction in eV: 226.9959604
DAV: 7 -0.245661105205E+04 0.10080E-03 -0.72666E-04 1998 0.356E-02 0.504E-02
Total vdW correction in eV: 226.9957328
DAV: 8 -0.245661101441E+04 0.37637E-04 -0.11551E-04 1818 0.163E-02 0.218E-02
Total vdW correction in eV: 226.9959609
DAV: 9 -0.245661100104E+04 0.13373E-04 -0.36972E-05 1755 0.933E-03 0.763E-03
Total vdW correction in eV: 226.9961240
DAV: 10 -0.245661099739E+04 0.36494E-05 -0.92401E-06 1341 0.505E-03
Total vdW correction in eV: 226.9967857
Total vdW correction in eV: 226.9962672
172 F= -.24566110E+04 E0= -.24566097E+04 d E =-.110373E+00
trial-energy change: -0.110373 1 .order -0.110546 -0.167592 -0.053501
step: 0.3524(harm= 0.3524) dis= 0.04234 next Energy= -2456.623714 (dE=-0.123E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0009279
DAV: 1 -0.245659720276E+04 0.13798E-01 -0.17277E+01 1728 0.493E+00 0.907E-01
Total vdW correction in eV: 227.0030616
DAV: 2 -0.245662645878E+04 -0.29256E-01 -0.34761E-01 1809 0.624E-01 0.611E-01
Total vdW correction in eV: 227.0021977
DAV: 3 -0.245662511734E+04 0.13414E-02 -0.90737E-03 1881 0.142E-01 0.420E-01
Total vdW correction in eV: 227.0023893
DAV: 4 -0.245662751209E+04 -0.23948E-02 -0.54656E-03 1890 0.138E-01 0.555E-01
Total vdW correction in eV: 227.0014276
DAV: 5 -0.245662378479E+04 0.37273E-02 -0.36686E-03 1809 0.113E-01 0.728E-02
Total vdW correction in eV: 227.0014051
DAV: 6 -0.245662378084E+04 0.39489E-05 -0.11388E-03 1845 0.435E-02 0.431E-02
Total vdW correction in eV: 227.0017005
DAV: 7 -0.245662375757E+04 0.23272E-04 -0.15016E-04 2025 0.163E-02 0.238E-02
Total vdW correction in eV: 227.0016509
DAV: 8 -0.245662374802E+04 0.95508E-05 -0.21337E-05 1341 0.776E-03
Total vdW correction in eV: 227.0023795
Total vdW correction in eV: 227.0018005
173 F= -.24566237E+04 E0= -.24566219E+04 d E =-.123124E+00
curvature: -4.25 expect dE=-0.269E+01 dE for cont linesearch -0.233E-05
trial: gam= 0.88877 g(F)= 0.633E+00 g(S)= 0.000E+00 ort = 0.304E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.139E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0132947
DAV: 1 -0.245660315827E+04 0.20599E-01 -0.78212E+01 1728 0.105E+01 0.198E+00
Total vdW correction in eV: 227.0177967
DAV: 2 -0.245674919233E+04 -0.14603E+00 -0.16106E+00 1872 0.137E+00 0.163E+00
Total vdW correction in eV: 227.0240236
DAV: 3 -0.245674375625E+04 0.54361E-02 -0.67418E-02 2016 0.437E-01 0.149E+00
Total vdW correction in eV: 227.0220836
DAV: 4 -0.245672498810E+04 0.18768E-01 -0.29406E-02 1854 0.303E-01 0.688E-01
Total vdW correction in eV: 227.0186841
DAV: 5 -0.245672347963E+04 0.15085E-02 -0.21331E-02 1881 0.205E-01 0.148E-01
Total vdW correction in eV: 227.0193573
DAV: 6 -0.245672352175E+04 -0.42116E-04 -0.40253E-03 1989 0.796E-02 0.841E-02
Total vdW correction in eV: 227.0195594
DAV: 7 -0.245672344948E+04 0.72267E-04 -0.51612E-04 1872 0.300E-02 0.438E-02
Total vdW correction in eV: 227.0192250
DAV: 8 -0.245672342046E+04 0.29023E-04 -0.95616E-05 1854 0.147E-02 0.169E-02
Total vdW correction in eV: 227.0192630
DAV: 9 -0.245672341587E+04 0.45876E-05 -0.27894E-05 1512 0.726E-03
Total vdW correction in eV: 227.0191611
Total vdW correction in eV: 227.0192430
174 F= -.24567234E+04 E0= -.24567210E+04 d E =-.996679E-01
trial-energy change: -0.099668 1 .order -0.099195 -0.166708 -0.031681
step: 0.3225(harm= 0.3240) dis= 0.03545 next Energy= -2456.727045 (dE=-0.103E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0216605
DAV: 1 -0.245672079394E+04 0.26265E-02 -0.40922E+00 1728 0.240E+00 0.451E-01
Total vdW correction in eV: 227.0225848
DAV: 2 -0.245672861360E+04 -0.78197E-02 -0.83595E-02 1755 0.313E-01 0.384E-01
Total vdW correction in eV: 227.0235116
DAV: 3 -0.245672845746E+04 0.15614E-03 -0.34367E-03 1926 0.102E-01 0.345E-01
Total vdW correction in eV: 227.0229479
DAV: 4 -0.245672717930E+04 0.12782E-02 -0.13286E-03 1791 0.694E-02 0.145E-01
Total vdW correction in eV: 227.0224294
DAV: 5 -0.245672699565E+04 0.18365E-03 -0.11967E-03 1755 0.479E-02 0.326E-02
Total vdW correction in eV: 227.0226943
DAV: 6 -0.245672699286E+04 0.27990E-05 -0.18593E-04 1998 0.175E-02 0.193E-02
Total vdW correction in eV: 227.0227872
DAV: 7 -0.245672698878E+04 0.40716E-05 -0.27399E-05 1440 0.720E-03
Total vdW correction in eV: 227.0225327
Total vdW correction in eV: 227.0227329
175 F= -.24567270E+04 E0= -.24567242E+04 d E =-.103241E+00
curvature: -3.56 expect dE=-0.204E+01 dE for cont linesearch -0.549E-06
trial: gam= 0.92058 g(F)= 0.573E+00 g(S)= 0.000E+00 ort =-0.147E-02 (trialstep = 0.274E+00)
search vector abs. value= 0.124E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0360964
DAV: 1 -0.245670877436E+04 0.18218E-01 -0.76862E+01 1728 0.104E+01 0.192E+00
Total vdW correction in eV: 227.0358591
DAV: 2 -0.245684535308E+04 -0.13658E+00 -0.15763E+00 1845 0.134E+00 0.149E+00
Total vdW correction in eV: 227.0348022
DAV: 3 -0.245685107414E+04 -0.57211E-02 -0.56968E-02 2007 0.412E-01 0.139E+00
Total vdW correction in eV: 227.0346742
DAV: 4 -0.245682853423E+04 0.22540E-01 -0.19879E-02 1854 0.286E-01 0.598E-01
Total vdW correction in eV: 227.0301475
DAV: 5 -0.245682880390E+04 -0.26967E-03 -0.20162E-02 1890 0.180E-01 0.172E-01
Total vdW correction in eV: 227.0296249
DAV: 6 -0.245682864532E+04 0.15858E-03 -0.27920E-03 1989 0.706E-02 0.830E-02
Total vdW correction in eV: 227.0296657
DAV: 7 -0.245682858613E+04 0.59182E-04 -0.62881E-04 1809 0.335E-02 0.366E-02
Total vdW correction in eV: 227.0293998
DAV: 8 -0.245682856667E+04 0.19464E-04 -0.85370E-05 1980 0.142E-02 0.196E-02
Total vdW correction in eV: 227.0293013
DAV: 9 -0.245682855990E+04 0.67665E-05 -0.36686E-05 1638 0.848E-03
Total vdW correction in eV: 227.0294450
Total vdW correction in eV: 227.0293309
176 F= -.24568286E+04 E0= -.24568263E+04 d E =-.101571E+00
trial-energy change: -0.101571 1 .order -0.101646 -0.156797 -0.046496
step: 0.3901(harm= 0.3901) dis= 0.04060 next Energy= -2456.838435 (dE=-0.111E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0344951
DAV: 1 -0.245681711148E+04 0.11455E-01 -0.13658E+01 1728 0.438E+00 0.808E-01
Total vdW correction in eV: 227.0344356
DAV: 2 -0.245684167319E+04 -0.24562E-01 -0.27827E-01 1782 0.563E-01 0.626E-01
Total vdW correction in eV: 227.0333266
DAV: 3 -0.245684269586E+04 -0.10227E-02 -0.97738E-03 1989 0.174E-01 0.612E-01
Total vdW correction in eV: 227.0331143
DAV: 4 -0.245683849687E+04 0.41990E-02 -0.36804E-03 1818 0.124E-01 0.260E-01
Total vdW correction in eV: 227.0314883
DAV: 5 -0.245683820255E+04 0.29432E-03 -0.37237E-03 1836 0.806E-02 0.633E-02
Total vdW correction in eV: 227.0314155
DAV: 6 -0.245683818635E+04 0.16202E-04 -0.53466E-04 2007 0.300E-02 0.337E-02
Total vdW correction in eV: 227.0314907
DAV: 7 -0.245683817593E+04 0.10417E-04 -0.10455E-04 1827 0.135E-02 0.163E-02
Total vdW correction in eV: 227.0313935
DAV: 8 -0.245683817091E+04 0.50209E-05 -0.13464E-05 1368 0.635E-03
Total vdW correction in eV: 227.0314425
Total vdW correction in eV: 227.0313768
177 F= -.24568382E+04 E0= -.24568362E+04 d E =-.111182E+00
curvature: -4.23 expect dE=-0.222E+01 dE for cont linesearch -0.283E-05
trial: gam= 0.91312 g(F)= 0.524E+00 g(S)= 0.000E+00 ort =-0.288E-02 (trialstep = 0.298E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0425815
DAV: 1 -0.245681700689E+04 0.21169E-01 -0.78913E+01 1728 0.105E+01 0.191E+00
Total vdW correction in eV: 227.0415599
DAV: 2 -0.245695109361E+04 -0.13409E+00 -0.16049E+00 1854 0.133E+00 0.130E+00
Total vdW correction in eV: 227.0413518
DAV: 3 -0.245694335280E+04 0.77408E-02 -0.38640E-02 1953 0.282E-01 0.798E-01
Total vdW correction in eV: 227.0354668
DAV: 4 -0.245695824822E+04 -0.14895E-01 -0.23625E-02 1953 0.291E-01 0.103E+00
Total vdW correction in eV: 227.0370441
DAV: 5 -0.245694114023E+04 0.17108E-01 -0.11536E-02 1917 0.214E-01 0.156E-01
Total vdW correction in eV: 227.0367987
DAV: 6 -0.245694150909E+04 -0.36886E-03 -0.41283E-03 1863 0.810E-02 0.945E-02
Total vdW correction in eV: 227.0368727
DAV: 7 -0.245694141693E+04 0.92158E-04 -0.79161E-04 1935 0.369E-02 0.475E-02
Total vdW correction in eV: 227.0369093
DAV: 8 -0.245694139272E+04 0.24212E-04 -0.11840E-04 1908 0.173E-02 0.283E-02
Total vdW correction in eV: 227.0371094
DAV: 9 -0.245694137915E+04 0.13567E-04 -0.44854E-05 1800 0.954E-03 0.793E-03
Total vdW correction in eV: 227.0372625
DAV: 10 -0.245694137678E+04 0.23750E-05 -0.98306E-06 1377 0.444E-03
Total vdW correction in eV: 227.0380650
Total vdW correction in eV: 227.0374089
178 F= -.24569414E+04 E0= -.24569388E+04 d E =-.103206E+00
trial-energy change: -0.103206 1 .order -0.103247 -0.155065 -0.051429
step: 0.4452(harm= 0.4452) dis= 0.04338 next Energy= -2456.954178 (dE=-0.116E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0423666
DAV: 1 -0.245692381539E+04 0.17564E-01 -0.19435E+01 1728 0.523E+00 0.945E-01
Total vdW correction in eV: 227.0421186
DAV: 2 -0.245695700358E+04 -0.33188E-01 -0.39197E-01 1809 0.659E-01 0.641E-01
Total vdW correction in eV: 227.0412522
DAV: 3 -0.245695485501E+04 0.21486E-02 -0.95772E-03 1881 0.140E-01 0.384E-01
Total vdW correction in eV: 227.0384438
DAV: 4 -0.245695766527E+04 -0.28103E-02 -0.58130E-03 1854 0.139E-01 0.494E-01
Total vdW correction in eV: 227.0392600
DAV: 5 -0.245695420389E+04 0.34614E-02 -0.27076E-03 1917 0.101E-01 0.824E-02
Total vdW correction in eV: 227.0393275
DAV: 6 -0.245695416858E+04 0.35314E-04 -0.84169E-04 1755 0.394E-02 0.438E-02
Total vdW correction in eV: 227.0395075
DAV: 7 -0.245695415059E+04 0.17992E-04 -0.19282E-04 1998 0.176E-02 0.229E-02
Total vdW correction in eV: 227.0395679
DAV: 8 -0.245695414306E+04 0.75260E-05 -0.24183E-05 1404 0.808E-03
Total vdW correction in eV: 227.0403082
Total vdW correction in eV: 227.0397060
179 F= -.24569541E+04 E0= -.24569512E+04 d E =-.115972E+00
curvature: -4.64 expect dE=-0.254E+01 dE for cont linesearch -0.101E-06
trial: gam= 1.03594 g(F)= 0.547E+00 g(S)= 0.000E+00 ort =-0.485E-03 (trialstep = 0.291E+00)
search vector abs. value= 0.122E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0510708
DAV: 1 -0.245692054503E+04 0.33606E-01 -0.86294E+01 1728 0.110E+01 0.207E+00
Total vdW correction in eV: 227.0527410
DAV: 2 -0.245709091735E+04 -0.17037E+00 -0.17708E+00 1890 0.145E+00 0.183E+00
Total vdW correction in eV: 227.0598149
DAV: 3 -0.245707075376E+04 0.20164E-01 -0.78326E-02 1998 0.477E-01 0.145E+00
Total vdW correction in eV: 227.0567336
DAV: 4 -0.245705474250E+04 0.16011E-01 -0.27346E-02 1836 0.299E-01 0.703E-01
Total vdW correction in eV: 227.0528542
DAV: 5 -0.245705345022E+04 0.12923E-02 -0.22355E-02 1881 0.218E-01 0.188E-01
Total vdW correction in eV: 227.0539368
DAV: 6 -0.245705335346E+04 0.96764E-04 -0.45633E-03 1998 0.904E-02 0.899E-02
Total vdW correction in eV: 227.0542621
DAV: 7 -0.245705327204E+04 0.81421E-04 -0.67098E-04 1899 0.337E-02 0.499E-02
Total vdW correction in eV: 227.0542006
DAV: 8 -0.245705323533E+04 0.36711E-04 -0.11878E-04 1926 0.158E-02 0.220E-02
Total vdW correction in eV: 227.0542161
DAV: 9 -0.245705322464E+04 0.10684E-04 -0.40180E-05 1746 0.105E-02 0.767E-03
Total vdW correction in eV: 227.0542754
DAV: 10 -0.245705322134E+04 0.33049E-05 -0.97133E-06 1332 0.562E-03
Total vdW correction in eV: 227.0542514
Total vdW correction in eV: 227.0542931
180 F= -.24570532E+04 E0= -.24570482E+04 d E =-.990783E-01
trial-energy change: -0.099078 1 .order -0.098912 -0.159137 -0.038687
step: 0.3847(harm= 0.3847) dis= 0.03963 next Energy= -2457.059268 (dE=-0.105E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0575739
DAV: 1 -0.245704580649E+04 0.74182E-02 -0.89044E+00 1728 0.354E+00 0.661E-01
Total vdW correction in eV: 227.0580317
DAV: 2 -0.245706366923E+04 -0.17863E-01 -0.18116E-01 1818 0.463E-01 0.620E-01
Total vdW correction in eV: 227.0596363
DAV: 3 -0.245706187469E+04 0.17945E-02 -0.80584E-03 1926 0.155E-01 0.484E-01
Total vdW correction in eV: 227.0585759
DAV: 4 -0.245705957757E+04 0.22971E-02 -0.26892E-03 1809 0.962E-02 0.211E-01
Total vdW correction in eV: 227.0576186
DAV: 5 -0.245705933507E+04 0.24249E-03 -0.24795E-03 1836 0.685E-02 0.469E-02
Total vdW correction in eV: 227.0580620
DAV: 6 -0.245705933425E+04 0.82088E-06 -0.40459E-04 2025 0.260E-02 0.275E-02
Total vdW correction in eV: 227.0582513
DAV: 7 -0.245705932728E+04 0.69702E-05 -0.64211E-05 1899 0.104E-02
Total vdW correction in eV: 227.0580226
Total vdW correction in eV: 227.0581978
181 F= -.24570593E+04 E0= -.24570532E+04 d E =-.105184E+00
curvature: -4.29 expect dE=-0.233E+01 dE for cont linesearch -0.692E-06
trial: gam= 0.99881 g(F)= 0.542E+00 g(S)= 0.000E+00 ort =-0.140E-02 (trialstep = 0.297E+00)
search vector abs. value= 0.127E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0717315
DAV: 1 -0.245699347565E+04 0.65859E-01 -0.95598E+01 1728 0.116E+01 0.215E+00
Total vdW correction in eV: 227.0722480
DAV: 2 -0.245716118766E+04 -0.16771E+00 -0.19587E+00 1863 0.148E+00 0.159E+00
Total vdW correction in eV: 227.0712206
DAV: 3 -0.245717031005E+04 -0.91224E-02 -0.67416E-02 2034 0.443E-01 0.152E+00
Total vdW correction in eV: 227.0722785
DAV: 4 -0.245714286260E+04 0.27447E-01 -0.26489E-02 1863 0.319E-01 0.680E-01
Total vdW correction in eV: 227.0677639
DAV: 5 -0.245714258596E+04 0.27664E-03 -0.23057E-02 1863 0.198E-01 0.165E-01
Total vdW correction in eV: 227.0677007
DAV: 6 -0.245714253004E+04 0.55912E-04 -0.35580E-03 2007 0.770E-02 0.900E-02
Total vdW correction in eV: 227.0678948
DAV: 7 -0.245714245807E+04 0.71975E-04 -0.64326E-04 1872 0.345E-02 0.423E-02
Total vdW correction in eV: 227.0676382
DAV: 8 -0.245714243337E+04 0.24703E-04 -0.10802E-04 1980 0.152E-02 0.199E-02
Total vdW correction in eV: 227.0676067
DAV: 9 -0.245714242507E+04 0.83004E-05 -0.38838E-05 1710 0.928E-03
Total vdW correction in eV: 227.0680178
Total vdW correction in eV: 227.0676869
182 F= -.24571424E+04 E0= -.24571367E+04 d E =-.830978E-01
trial-energy change: -0.083098 1 .order -0.084070 -0.160807 -0.007332
step: 0.3122(harm= 0.3116) dis= 0.03266 next Energy= -2457.142607 (dE=-0.833E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0683169
DAV: 1 -0.245714221951E+04 0.21385E-03 -0.23652E-01 1746 0.576E-01 0.106E-01
Total vdW correction in eV: 227.0683282
DAV: 2 -0.245714264469E+04 -0.42517E-03 -0.48241E-03 1773 0.740E-02 0.784E-02
Total vdW correction in eV: 227.0681376
DAV: 3 -0.245714266730E+04 -0.22618E-04 -0.16268E-04 1827 0.221E-02 0.822E-02
Total vdW correction in eV: 227.0681848
DAV: 4 -0.245714259023E+04 0.77070E-04 -0.69041E-05 1656 0.168E-02 0.364E-02
Total vdW correction in eV: 227.0680929
DAV: 5 -0.245714257711E+04 0.13120E-04 -0.60638E-05 1728 0.116E-02 0.787E-03
Total vdW correction in eV: 227.0681287
DAV: 6 -0.245714257656E+04 0.55214E-06 -0.11302E-05 1395 0.478E-03
Total vdW correction in eV: 227.0682565
Total vdW correction in eV: 227.0681568
183 F= -.24571426E+04 E0= -.24571369E+04 d E =-.832493E-01
curvature: -3.65 expect dE=-0.187E+01 dE for cont linesearch -0.217E-05
trial: gam= 0.93799 g(F)= 0.513E+00 g(S)= 0.000E+00 ort =-0.275E-02 (trialstep = 0.300E+00)
search vector abs. value= 0.117E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0804448
DAV: 1 -0.245709595545E+04 0.46622E-01 -0.88958E+01 1728 0.112E+01 0.205E+00
Total vdW correction in eV: 227.0819459
DAV: 2 -0.245725153009E+04 -0.15557E+00 -0.18098E+00 1872 0.142E+00 0.151E+00
Total vdW correction in eV: 227.0852480
DAV: 3 -0.245725827626E+04 -0.67462E-02 -0.63426E-02 2007 0.412E-01 0.160E+00
Total vdW correction in eV: 227.0830152
DAV: 4 -0.245723708133E+04 0.21195E-01 -0.33624E-02 1872 0.315E-01 0.799E-01
Total vdW correction in eV: 227.0793460
DAV: 5 -0.245723428531E+04 0.27960E-02 -0.21823E-02 1863 0.211E-01 0.168E-01
Total vdW correction in eV: 227.0795318
DAV: 6 -0.245723431174E+04 -0.26428E-04 -0.42105E-03 1971 0.889E-02 0.950E-02
Total vdW correction in eV: 227.0800027
DAV: 7 -0.245723423104E+04 0.80698E-04 -0.78239E-04 1827 0.386E-02 0.501E-02
Total vdW correction in eV: 227.0797617
DAV: 8 -0.245723420266E+04 0.28381E-04 -0.17129E-04 1917 0.172E-02 0.238E-02
Total vdW correction in eV: 227.0797873
DAV: 9 -0.245723419500E+04 0.76630E-05 -0.44437E-05 1755 0.961E-03
Total vdW correction in eV: 227.0804017
Total vdW correction in eV: 227.0798851
184 F= -.24572342E+04 E0= -.24572265E+04 d E =-.916184E-01
trial-energy change: -0.091618 1 .order -0.091570 -0.153373 -0.029768
step: 0.3727(harm= 0.3727) dis= 0.03701 next Energy= -2457.237731 (dE=-0.952E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0825869
DAV: 1 -0.245722977468E+04 0.44280E-02 -0.51613E+00 1728 0.269E+00 0.490E-01
Total vdW correction in eV: 227.0830026
DAV: 2 -0.245723891037E+04 -0.91357E-02 -0.10382E-01 1782 0.342E-01 0.365E-01
Total vdW correction in eV: 227.0833617
DAV: 3 -0.245723931265E+04 -0.40228E-03 -0.33218E-03 1935 0.101E-01 0.381E-01
Total vdW correction in eV: 227.0825771
DAV: 4 -0.245723794546E+04 0.13672E-02 -0.15327E-03 1791 0.766E-02 0.184E-01
Total vdW correction in eV: 227.0821808
DAV: 5 -0.245723766838E+04 0.27708E-03 -0.13317E-03 1773 0.530E-02 0.397E-02
Total vdW correction in eV: 227.0823205
DAV: 6 -0.245723766582E+04 0.25597E-05 -0.23202E-04 1980 0.213E-02 0.235E-02
Total vdW correction in eV: 227.0825244
DAV: 7 -0.245723765925E+04 0.65629E-05 -0.46632E-05 1809 0.964E-03
Total vdW correction in eV: 227.0826822
Total vdW correction in eV: 227.0825232
185 F= -.24572377E+04 E0= -.24572296E+04 d E =-.950827E-01
curvature: -4.26 expect dE=-0.200E+01 dE for cont linesearch -0.478E-05
trial: gam= 0.90616 g(F)= 0.469E+00 g(S)= 0.000E+00 ort =-0.362E-02 (trialstep = 0.315E+00)
search vector abs. value= 0.101E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.0935782
DAV: 1 -0.245720306228E+04 0.34604E-01 -0.84641E+01 1728 0.109E+01 0.197E+00
Total vdW correction in eV: 227.1009372
DAV: 2 -0.245734504532E+04 -0.14198E+00 -0.16978E+00 1845 0.137E+00 0.134E+00
Total vdW correction in eV: 227.1034355
DAV: 3 -0.245734032639E+04 0.47189E-02 -0.43941E-02 1962 0.311E-01 0.994E-01
Total vdW correction in eV: 227.1008332
DAV: 4 -0.245734829440E+04 -0.79680E-02 -0.22249E-02 1953 0.292E-01 0.106E+00
Total vdW correction in eV: 227.1015589
DAV: 5 -0.245733400587E+04 0.14289E-01 -0.14323E-02 1818 0.217E-01 0.187E-01
Total vdW correction in eV: 227.1020863
DAV: 6 -0.245733422374E+04 -0.21787E-03 -0.50936E-03 1962 0.917E-02 0.102E-01
Total vdW correction in eV: 227.1019929
DAV: 7 -0.245733411605E+04 0.10769E-03 -0.91501E-04 1836 0.415E-02 0.501E-02
Total vdW correction in eV: 227.1017479
DAV: 8 -0.245733409266E+04 0.23389E-04 -0.12755E-04 1926 0.178E-02 0.323E-02
Total vdW correction in eV: 227.1017884
DAV: 9 -0.245733407800E+04 0.14658E-04 -0.53639E-05 1764 0.113E-02 0.149E-02
Total vdW correction in eV: 227.1018660
DAV: 10 -0.245733407359E+04 0.44136E-05 -0.15169E-05 1323 0.580E-03
Total vdW correction in eV: 227.1022583
Total vdW correction in eV: 227.1019661
186 F= -.24573341E+04 E0= -.24573246E+04 d E =-.964143E-01
trial-energy change: -0.096414 1 .order -0.096227 -0.146556 -0.045898
step: 0.4584(harm= 0.4584) dis= 0.04158 next Energy= -2457.344350 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1064524
DAV: 1 -0.245731747889E+04 0.16599E-01 -0.17601E+01 1728 0.496E+00 0.894E-01
Total vdW correction in eV: 227.1099115
DAV: 2 -0.245734717251E+04 -0.29694E-01 -0.35115E-01 1809 0.623E-01 0.608E-01
Total vdW correction in eV: 227.1104020
DAV: 3 -0.245734594923E+04 0.12233E-02 -0.90320E-03 1899 0.142E-01 0.445E-01
Total vdW correction in eV: 227.1090791
DAV: 4 -0.245734775553E+04 -0.18063E-02 -0.44920E-03 1908 0.133E-01 0.513E-01
Total vdW correction in eV: 227.1095270
DAV: 5 -0.245734444028E+04 0.33152E-02 -0.30775E-03 1773 0.105E-01 0.689E-02
Total vdW correction in eV: 227.1099294
DAV: 6 -0.245734445226E+04 -0.11978E-04 -0.10923E-03 1926 0.414E-02 0.439E-02
Total vdW correction in eV: 227.1099607
DAV: 7 -0.245734443043E+04 0.21827E-04 -0.16404E-04 1935 0.172E-02 0.224E-02
Total vdW correction in eV: 227.1098973
DAV: 8 -0.245734442452E+04 0.59079E-05 -0.22003E-05 1368 0.796E-03
Total vdW correction in eV: 227.1099796
Total vdW correction in eV: 227.1099196
187 F= -.24573444E+04 E0= -.24573343E+04 d E =-.106765E+00
curvature: -4.95 expect dE=-0.240E+01 dE for cont linesearch -0.297E-05
trial: gam= 1.02782 g(F)= 0.485E+00 g(S)= 0.000E+00 ort =-0.245E-02 (trialstep = 0.311E+00)
search vector abs. value= 0.111E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1244724
DAV: 1 -0.245729054406E+04 0.53886E-01 -0.92199E+01 1728 0.114E+01 0.208E+00
Total vdW correction in eV: 227.1299594
DAV: 2 -0.245744850872E+04 -0.15796E+00 -0.18744E+00 1854 0.144E+00 0.149E+00
Total vdW correction in eV: 227.1292577
DAV: 3 -0.245745722726E+04 -0.87185E-02 -0.58662E-02 2025 0.417E-01 0.145E+00
Total vdW correction in eV: 227.1311750
DAV: 4 -0.245743434941E+04 0.22878E-01 -0.24403E-02 1881 0.306E-01 0.717E-01
Total vdW correction in eV: 227.1271922
DAV: 5 -0.245743293044E+04 0.14190E-02 -0.20482E-02 1827 0.199E-01 0.152E-01
Total vdW correction in eV: 227.1272736
DAV: 6 -0.245743298073E+04 -0.50291E-04 -0.37016E-03 1989 0.800E-02 0.929E-02
Total vdW correction in eV: 227.1270505
DAV: 7 -0.245743289027E+04 0.90459E-04 -0.71083E-04 1881 0.380E-02 0.484E-02
Total vdW correction in eV: 227.1267375
DAV: 8 -0.245743286431E+04 0.25965E-04 -0.14973E-04 1935 0.164E-02 0.248E-02
Total vdW correction in eV: 227.1264267
DAV: 9 -0.245743285566E+04 0.86508E-05 -0.56183E-05 1836 0.110E-02
Total vdW correction in eV: 227.1264652
Total vdW correction in eV: 227.1264356
188 F= -.24574329E+04 E0= -.24574232E+04 d E =-.884311E-01
trial-energy change: -0.088431 1 .order -0.088710 -0.150190 -0.027231
step: 0.3812(harm= 0.3800) dis= 0.03618 next Energy= -2457.435919 (dE=-0.915E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1294717
DAV: 1 -0.245742857908E+04 0.42852E-02 -0.46764E+00 1728 0.256E+00 0.467E-01
Total vdW correction in eV: 227.1306295
DAV: 2 -0.245743671551E+04 -0.81364E-02 -0.94353E-02 1773 0.325E-01 0.335E-01
Total vdW correction in eV: 227.1299695
DAV: 3 -0.245743716285E+04 -0.44734E-03 -0.28708E-03 1926 0.936E-02 0.349E-01
Total vdW correction in eV: 227.1302818
DAV: 4 -0.245743593004E+04 0.12328E-02 -0.12369E-03 1782 0.712E-02 0.168E-01
Total vdW correction in eV: 227.1296643
DAV: 5 -0.245743570806E+04 0.22198E-03 -0.11078E-03 1764 0.485E-02 0.346E-02
Total vdW correction in eV: 227.1297350
DAV: 6 -0.245743570821E+04 -0.15232E-06 -0.20615E-04 2025 0.190E-02 0.215E-02
Total vdW correction in eV: 227.1297176
DAV: 7 -0.245743570313E+04 0.50735E-05 -0.41210E-05 1791 0.916E-03
Total vdW correction in eV: 227.1294781
Total vdW correction in eV: 227.1296561
189 F= -.24574357E+04 E0= -.24574260E+04 d E =-.912786E-01
curvature: -4.37 expect dE=-0.235E+01 dE for cont linesearch -0.754E-05
trial: gam= 1.11467 g(F)= 0.538E+00 g(S)= 0.000E+00 ort =-0.438E-02 (trialstep = 0.252E+00)
search vector abs. value= 0.143E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1423637
DAV: 1 -0.245740036488E+04 0.35343E-01 -0.77657E+01 1728 0.104E+01 0.197E+00
Total vdW correction in eV: 227.1441338
DAV: 2 -0.245755562830E+04 -0.15526E+00 -0.15778E+00 1863 0.138E+00 0.183E+00
Total vdW correction in eV: 227.1502016
DAV: 3 -0.245753202451E+04 0.23604E-01 -0.77665E-02 1998 0.474E-01 0.138E+00
Total vdW correction in eV: 227.1457397
DAV: 4 -0.245751774681E+04 0.14278E-01 -0.24300E-02 1818 0.278E-01 0.685E-01
Total vdW correction in eV: 227.1433295
DAV: 5 -0.245751666789E+04 0.10789E-02 -0.20138E-02 1899 0.208E-01 0.222E-01
Total vdW correction in eV: 227.1428935
DAV: 6 -0.245751629141E+04 0.37648E-03 -0.40089E-03 1971 0.932E-02 0.101E-01
Total vdW correction in eV: 227.1431959
DAV: 7 -0.245751618261E+04 0.10880E-03 -0.82488E-04 1818 0.404E-02 0.559E-02
Total vdW correction in eV: 227.1428819
DAV: 8 -0.245751614991E+04 0.32693E-04 -0.19139E-04 2034 0.185E-02 0.244E-02
Total vdW correction in eV: 227.1427927
DAV: 9 -0.245751614446E+04 0.54507E-05 -0.46390E-05 1773 0.939E-03
Total vdW correction in eV: 227.1428988
Total vdW correction in eV: 227.1427823
190 F= -.24575161E+04 E0= -.24575050E+04 d E =-.804413E-01
trial-energy change: -0.080441 1 .order -0.080349 -0.134460 -0.026239
step: 0.3131(harm= 0.3131) dis= 0.03297 next Energy= -2457.519233 (dE=-0.835E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1456364
DAV: 1 -0.245751248464E+04 0.36653E-02 -0.45658E+00 1728 0.253E+00 0.474E-01
Total vdW correction in eV: 227.1460205
DAV: 2 -0.245752176605E+04 -0.92814E-02 -0.91735E-02 1782 0.333E-01 0.471E-01
Total vdW correction in eV: 227.1469549
DAV: 3 -0.245752055960E+04 0.12064E-02 -0.45151E-03 1917 0.116E-01 0.348E-01
Total vdW correction in eV: 227.1459448
DAV: 4 -0.245751933659E+04 0.12230E-02 -0.14138E-03 1782 0.686E-02 0.155E-01
Total vdW correction in eV: 227.1456829
DAV: 5 -0.245751922004E+04 0.11655E-03 -0.11943E-03 1827 0.528E-02 0.523E-02
Total vdW correction in eV: 227.1455729
DAV: 6 -0.245751919204E+04 0.28001E-04 -0.24236E-04 1962 0.250E-02 0.249E-02
Total vdW correction in eV: 227.1457434
DAV: 7 -0.245751918218E+04 0.98614E-05 -0.56886E-05 1782 0.104E-02
Total vdW correction in eV: 227.1456752
Total vdW correction in eV: 227.1457034
191 F= -.24575192E+04 E0= -.24575077E+04 d E =-.834790E-01
curvature: -4.20 expect dE=-0.199E+01 dE for cont linesearch -0.582E-05
trial: gam= 0.87264 g(F)= 0.475E+00 g(S)= 0.000E+00 ort =-0.445E-02 (trialstep = 0.264E+00)
search vector abs. value= 0.114E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1564413
DAV: 1 -0.245749379892E+04 0.25393E-01 -0.68537E+01 1728 0.980E+00 0.176E+00
Total vdW correction in eV: 227.1574061
DAV: 2 -0.245760994265E+04 -0.11614E+00 -0.13833E+00 1827 0.123E+00 0.119E+00
Total vdW correction in eV: 227.1583829
DAV: 3 -0.245760324105E+04 0.67016E-02 -0.34806E-02 1899 0.263E-01 0.731E-01
Total vdW correction in eV: 227.1536342
DAV: 4 -0.245761627349E+04 -0.13032E-01 -0.21898E-02 1944 0.260E-01 0.101E+00
Total vdW correction in eV: 227.1558283
DAV: 5 -0.245760129990E+04 0.14974E-01 -0.11394E-02 1908 0.199E-01 0.148E-01
Total vdW correction in eV: 227.1558534
DAV: 6 -0.245760154664E+04 -0.24674E-03 -0.32814E-03 1809 0.743E-02 0.850E-02
Total vdW correction in eV: 227.1559080
DAV: 7 -0.245760147148E+04 0.75160E-04 -0.66597E-04 1926 0.360E-02 0.469E-02
Total vdW correction in eV: 227.1559940
DAV: 8 -0.245760144177E+04 0.29708E-04 -0.11351E-04 1827 0.163E-02 0.260E-02
Total vdW correction in eV: 227.1560571
DAV: 9 -0.245760143186E+04 0.99104E-05 -0.52706E-05 1836 0.105E-02
Total vdW correction in eV: 227.1569270
Total vdW correction in eV: 227.1561984
192 F= -.24576014E+04 E0= -.24575892E+04 d E =-.822497E-01
trial-energy change: -0.082250 1 .order -0.082360 -0.124386 -0.040334
step: 0.3911(harm= 0.3911) dis= 0.03579 next Energy= -2457.611219 (dE=-0.920E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1608730
DAV: 1 -0.245758638127E+04 0.15060E-01 -0.15783E+01 1728 0.470E+00 0.842E-01
Total vdW correction in eV: 227.1614979
DAV: 2 -0.245761342620E+04 -0.27045E-01 -0.31837E-01 1800 0.590E-01 0.571E-01
Total vdW correction in eV: 227.1614847
DAV: 3 -0.245761166779E+04 0.17584E-02 -0.80277E-03 1827 0.126E-01 0.342E-01
Total vdW correction in eV: 227.1593787
DAV: 4 -0.245761407493E+04 -0.24071E-02 -0.45963E-03 1836 0.121E-01 0.471E-01
Total vdW correction in eV: 227.1603126
DAV: 5 -0.245761117179E+04 0.29031E-02 -0.22847E-03 1890 0.919E-02 0.802E-02
Total vdW correction in eV: 227.1605836
DAV: 6 -0.245761111019E+04 0.61596E-04 -0.66617E-04 1746 0.371E-02 0.417E-02
Total vdW correction in eV: 227.1606994
DAV: 7 -0.245761109323E+04 0.16964E-04 -0.16967E-04 1926 0.184E-02 0.235E-02
Total vdW correction in eV: 227.1607891
DAV: 8 -0.245761108434E+04 0.88856E-05 -0.30283E-05 1557 0.826E-03
Total vdW correction in eV: 227.1612928
Total vdW correction in eV: 227.1608515
193 F= -.24576111E+04 E0= -.24575986E+04 d E =-.919022E-01
curvature: -4.72 expect dE=-0.227E+01 dE for cont linesearch -0.142E-05
trial: gam= 1.00766 g(F)= 0.480E+00 g(S)= 0.000E+00 ort =-0.185E-02 (trialstep = 0.274E+00)
search vector abs. value= 0.120E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1749014
DAV: 1 -0.245757961762E+04 0.31476E-01 -0.78304E+01 1728 0.105E+01 0.189E+00
Total vdW correction in eV: 227.1764546
DAV: 2 -0.245771142840E+04 -0.13181E+00 -0.15729E+00 1827 0.131E+00 0.126E+00
Total vdW correction in eV: 227.1782237
DAV: 3 -0.245770401071E+04 0.74177E-02 -0.38381E-02 1953 0.281E-01 0.770E-01
Total vdW correction in eV: 227.1765971
DAV: 4 -0.245771829860E+04 -0.14288E-01 -0.23366E-02 1872 0.279E-01 0.118E+00
Total vdW correction in eV: 227.1762211
DAV: 5 -0.245770237458E+04 0.15924E-01 -0.15441E-02 1908 0.218E-01 0.246E-01
Total vdW correction in eV: 227.1756617
DAV: 6 -0.245770240804E+04 -0.33460E-04 -0.36653E-03 1755 0.947E-02 0.114E-01
Total vdW correction in eV: 227.1758580
DAV: 7 -0.245770224077E+04 0.16727E-03 -0.11395E-03 1881 0.493E-02 0.574E-02
Total vdW correction in eV: 227.1757556
DAV: 8 -0.245770220340E+04 0.37378E-04 -0.25785E-04 1935 0.200E-02 0.305E-02
Total vdW correction in eV: 227.1755443
DAV: 9 -0.245770219065E+04 0.12748E-04 -0.60313E-05 1773 0.114E-02 0.944E-03
Total vdW correction in eV: 227.1754752
DAV: 10 -0.245770218843E+04 0.22174E-05 -0.99885E-06 1269 0.441E-03
Total vdW correction in eV: 227.1751352
Total vdW correction in eV: 227.1754071
194 F= -.24577022E+04 E0= -.24576896E+04 d E =-.911041E-01
trial-energy change: -0.091104 1 .order -0.090945 -0.131028 -0.050863
step: 0.4477(harm= 0.4477) dis= 0.04228 next Energy= -2457.718166 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.1834758
DAV: 1 -0.245766933422E+04 0.32856E-01 -0.31529E+01 1728 0.664E+00 0.119E+00
Total vdW correction in eV: 227.1843928
DAV: 2 -0.245772215747E+04 -0.52823E-01 -0.62771E-01 1791 0.832E-01 0.800E-01
Total vdW correction in eV: 227.1848730
DAV: 3 -0.245771907336E+04 0.30841E-02 -0.15406E-02 1863 0.179E-01 0.492E-01
Total vdW correction in eV: 227.1841782
DAV: 4 -0.245772563174E+04 -0.65584E-02 -0.89157E-03 1863 0.182E-01 0.799E-01
Total vdW correction in eV: 227.1835305
DAV: 5 -0.245771813153E+04 0.75002E-02 -0.58411E-03 1899 0.145E-01 0.136E-01
Total vdW correction in eV: 227.1831934
DAV: 6 -0.245771812703E+04 0.44923E-05 -0.16187E-03 1764 0.600E-02 0.700E-02
Total vdW correction in eV: 227.1833215
DAV: 7 -0.245771806856E+04 0.58470E-04 -0.43727E-04 1881 0.302E-02 0.359E-02
Total vdW correction in eV: 227.1832658
DAV: 8 -0.245771805280E+04 0.15769E-04 -0.94506E-05 1926 0.123E-02 0.192E-02
Total vdW correction in eV: 227.1831038
DAV: 9 -0.245771804722E+04 0.55804E-05 -0.22290E-05 1278 0.717E-03
Total vdW correction in eV: 227.1827550
Total vdW correction in eV: 227.1830426
195 F= -.24577180E+04 E0= -.24577055E+04 d E =-.106963E+00
curvature: -5.63 expect dE=-0.265E+01 dE for cont linesearch -0.162E-05
trial: gam= 0.99561 g(F)= 0.470E+00 g(S)= 0.000E+00 ort =-0.186E-02 (trialstep = 0.300E+00)
search vector abs. value= 0.124E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2007083
DAV: 1 -0.245765063778E+04 0.67415E-01 -0.97195E+01 1728 0.117E+01 0.214E+00
Total vdW correction in eV: 227.2008382
DAV: 2 -0.245781746070E+04 -0.16682E+00 -0.19745E+00 1845 0.148E+00 0.148E+00
Total vdW correction in eV: 227.2034235
DAV: 3 -0.245782326521E+04 -0.58045E-02 -0.57411E-02 1980 0.395E-01 0.150E+00
Total vdW correction in eV: 227.2016246
DAV: 4 -0.245780903507E+04 0.14230E-01 -0.30000E-02 1917 0.314E-01 0.923E-01
Total vdW correction in eV: 227.1986505
DAV: 5 -0.245780429141E+04 0.47437E-02 -0.21807E-02 1836 0.231E-01 0.251E-01
Total vdW correction in eV: 227.1975671
DAV: 6 -0.245780346066E+04 0.83074E-03 -0.49349E-03 1944 0.117E-01 0.115E-01
Total vdW correction in eV: 227.1978004
DAV: 7 -0.245780333090E+04 0.12977E-03 -0.16126E-03 1800 0.529E-02 0.609E-02
Total vdW correction in eV: 227.1973214
DAV: 8 -0.245780329712E+04 0.33773E-04 -0.26091E-04 2052 0.215E-02 0.316E-02
Total vdW correction in eV: 227.1969786
DAV: 9 -0.245780328433E+04 0.12793E-04 -0.67901E-05 1818 0.123E-02 0.108E-02
Total vdW correction in eV: 227.1969547
DAV: 10 -0.245780328146E+04 0.28656E-05 -0.10548E-05 1332 0.525E-03
Total vdW correction in eV: 227.1969627
Total vdW correction in eV: 227.1969183
196 F= -.24578033E+04 E0= -.24577906E+04 d E =-.852342E-01
trial-energy change: -0.085234 1 .order -0.085162 -0.140314 -0.030009
step: 0.3812(harm= 0.3812) dis= 0.03429 next Energy= -2457.807291 (dE=-0.892E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2013819
DAV: 1 -0.245779616740E+04 0.71169E-02 -0.71989E+00 1728 0.318E+00 0.576E-01
Total vdW correction in eV: 227.2014605
DAV: 2 -0.245780864998E+04 -0.12483E-01 -0.14434E-01 1791 0.401E-01 0.401E-01
Total vdW correction in eV: 227.2016194
DAV: 3 -0.245780894453E+04 -0.29454E-03 -0.39805E-03 1863 0.108E-01 0.395E-01
Total vdW correction in eV: 227.2008469
DAV: 4 -0.245780788735E+04 0.10572E-02 -0.18419E-03 1791 0.864E-02 0.250E-01
Total vdW correction in eV: 227.2004699
DAV: 5 -0.245780733407E+04 0.55329E-03 -0.16434E-03 1782 0.654E-02 0.646E-02
Total vdW correction in eV: 227.2002492
DAV: 6 -0.245780728241E+04 0.51659E-04 -0.36559E-04 1917 0.321E-02 0.319E-02
Total vdW correction in eV: 227.2004202
DAV: 7 -0.245780726550E+04 0.16907E-04 -0.11211E-04 1809 0.148E-02 0.167E-02
Total vdW correction in eV: 227.2003311
DAV: 8 -0.245780726266E+04 0.28445E-05 -0.21141E-05 1566 0.619E-03
Total vdW correction in eV: 227.2001656
Total vdW correction in eV: 227.2002524
197 F= -.24578073E+04 E0= -.24577946E+04 d E =-.892154E-01
curvature: -5.04 expect dE=-0.263E+01 dE for cont linesearch -0.282E-05
trial: gam= 1.10209 g(F)= 0.522E+00 g(S)= 0.000E+00 ort =-0.263E-02 (trialstep = 0.252E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2142251
DAV: 1 -0.245774667794E+04 0.60588E-01 -0.86541E+01 1728 0.110E+01 0.204E+00
Total vdW correction in eV: 227.2141008
DAV: 2 -0.245790614296E+04 -0.15947E+00 -0.17649E+00 1845 0.141E+00 0.175E+00
Total vdW correction in eV: 227.2137601
DAV: 3 -0.245790772016E+04 -0.15772E-02 -0.80916E-02 1980 0.461E-01 0.156E+00
Total vdW correction in eV: 227.2131107
DAV: 4 -0.245788052271E+04 0.27197E-01 -0.26843E-02 1836 0.294E-01 0.637E-01
Total vdW correction in eV: 227.2075490
DAV: 5 -0.245788145794E+04 -0.93522E-03 -0.22288E-02 1872 0.212E-01 0.260E-01
Total vdW correction in eV: 227.2082053
DAV: 6 -0.245788082548E+04 0.63246E-03 -0.41439E-03 1998 0.108E-01 0.126E-01
Total vdW correction in eV: 227.2079330
DAV: 7 -0.245788060029E+04 0.22519E-03 -0.11237E-03 1809 0.480E-02 0.681E-02
Total vdW correction in eV: 227.2081345
DAV: 8 -0.245788053084E+04 0.69443E-04 -0.30399E-04 1854 0.254E-02 0.282E-02
Total vdW correction in eV: 227.2082009
DAV: 9 -0.245788051051E+04 0.20335E-04 -0.56596E-05 1962 0.138E-02 0.117E-02
Total vdW correction in eV: 227.2083374
DAV: 10 -0.245788049928E+04 0.11227E-04 -0.19273E-05 1359 0.976E-03 0.600E-03
Total vdW correction in eV: 227.2085101
DAV: 11 -0.245788049193E+04 0.73471E-05 -0.10780E-05 1314 0.816E-03
Total vdW correction in eV: 227.2091597
Total vdW correction in eV: 227.2086898
198 F= -.24578805E+04 E0= -.24578687E+04 d E =-.732293E-01
trial-energy change: -0.073229 1 .order -0.073553 -0.130547 -0.016559
step: 0.2888(harm= 0.2881) dis= 0.02842 next Energy= -2457.881718 (dE=-0.745E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2106203
DAV: 1 -0.245787881364E+04 0.16856E-02 -0.19006E+00 1728 0.163E+00 0.300E-01
Total vdW correction in eV: 227.2106141
DAV: 2 -0.245788241605E+04 -0.36024E-02 -0.38325E-02 1782 0.210E-01 0.257E-01
Total vdW correction in eV: 227.2101368
DAV: 3 -0.245788243153E+04 -0.15480E-04 -0.14806E-03 1926 0.682E-02 0.241E-01
Total vdW correction in eV: 227.2101070
DAV: 4 -0.245788176517E+04 0.66635E-03 -0.54675E-04 1782 0.459E-02 0.953E-02
Total vdW correction in eV: 227.2096380
DAV: 5 -0.245788169760E+04 0.67575E-04 -0.53465E-04 1800 0.325E-02 0.257E-02
Total vdW correction in eV: 227.2097563
DAV: 6 -0.245788169280E+04 0.48037E-05 -0.83634E-05 2034 0.142E-02
Total vdW correction in eV: 227.2101792
Total vdW correction in eV: 227.2097691
199 F= -.24578817E+04 E0= -.24578703E+04 d E =-.744301E-01
curvature: -4.32 expect dE=-0.189E+01 dE for cont linesearch -0.297E-05
trial: gam= 0.82822 g(F)= 0.437E+00 g(S)= 0.000E+00 ort =-0.327E-02 (trialstep = 0.259E+00)
search vector abs. value= 0.111E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2193823
DAV: 1 -0.245785602595E+04 0.25672E-01 -0.65312E+01 1728 0.960E+00 0.176E+00
Total vdW correction in eV: 227.2212731
DAV: 2 -0.245797715934E+04 -0.12113E+00 -0.13296E+00 1827 0.123E+00 0.145E+00
Total vdW correction in eV: 227.2263514
DAV: 3 -0.245797779075E+04 -0.63141E-03 -0.54349E-02 1998 0.392E-01 0.144E+00
Total vdW correction in eV: 227.2244969
DAV: 4 -0.245795914713E+04 0.18644E-01 -0.21857E-02 1845 0.269E-01 0.618E-01
Total vdW correction in eV: 227.2208887
DAV: 5 -0.245795830476E+04 0.84236E-03 -0.16933E-02 1863 0.184E-01 0.132E-01
Total vdW correction in eV: 227.2212257
DAV: 6 -0.245795836268E+04 -0.57915E-04 -0.32991E-03 1989 0.744E-02 0.808E-02
Total vdW correction in eV: 227.2217358
DAV: 7 -0.245795830301E+04 0.59670E-04 -0.45572E-04 1854 0.324E-02 0.473E-02
Total vdW correction in eV: 227.2215896
DAV: 8 -0.245795826564E+04 0.37369E-04 -0.11275E-04 1854 0.175E-02 0.254E-02
Total vdW correction in eV: 227.2216005
DAV: 9 -0.245795824685E+04 0.18792E-04 -0.49009E-05 1809 0.126E-02 0.902E-03
Total vdW correction in eV: 227.2216450
DAV: 10 -0.245795824034E+04 0.65056E-05 -0.15030E-05 1323 0.834E-03
Total vdW correction in eV: 227.2216249
Total vdW correction in eV: 227.2216759
200 F= -.24579582E+04 E0= -.24579449E+04 d E =-.765475E-01
trial-energy change: -0.076548 1 .order -0.076329 -0.112576 -0.040083
step: 0.3983(harm= 0.4022) dis= 0.03347 next Energy= -2457.969056 (dE=-0.874E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2263364
DAV: 1 -0.245793978864E+04 0.18458E-01 -0.18902E+01 1728 0.516E+00 0.943E-01
Total vdW correction in eV: 227.2273626
DAV: 2 -0.245797488613E+04 -0.35097E-01 -0.38302E-01 1800 0.660E-01 0.791E-01
Total vdW correction in eV: 227.2295596
DAV: 3 -0.245797529278E+04 -0.40664E-03 -0.15121E-02 1953 0.212E-01 0.778E-01
Total vdW correction in eV: 227.2283754
DAV: 4 -0.245796951012E+04 0.57827E-02 -0.56706E-03 1827 0.144E-01 0.320E-01
Total vdW correction in eV: 227.2267435
DAV: 5 -0.245796910253E+04 0.40759E-03 -0.50479E-03 1827 0.999E-02 0.751E-02
Total vdW correction in eV: 227.2268175
DAV: 6 -0.245796910421E+04 -0.16791E-05 -0.87976E-04 2016 0.425E-02 0.499E-02
Total vdW correction in eV: 227.2271891
DAV: 7 -0.245796907262E+04 0.31595E-04 -0.16855E-04 1827 0.207E-02 0.278E-02
Total vdW correction in eV: 227.2271694
DAV: 8 -0.245796905887E+04 0.13748E-04 -0.51789E-05 1800 0.102E-02 0.136E-02
Total vdW correction in eV: 227.2271381
DAV: 9 -0.245796905346E+04 0.54147E-05 -0.12690E-05 1278 0.681E-03
Total vdW correction in eV: 227.2270698
Total vdW correction in eV: 227.2271338
201 F= -.24579691E+04 E0= -.24579551E+04 d E =-.873607E-01
curvature: -5.13 expect dE=-0.211E+01 dE for cont linesearch -0.739E-06
trial: gam= 0.92984 g(F)= 0.411E+00 g(S)= 0.000E+00 ort = 0.126E-02 (trialstep = 0.287E+00)
search vector abs. value= 0.100E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2405966
DAV: 1 -0.245792911472E+04 0.39944E-01 -0.73033E+01 1728 0.102E+01 0.184E+00
Total vdW correction in eV: 227.2447872
DAV: 2 -0.245805607940E+04 -0.12696E+00 -0.15016E+00 1827 0.128E+00 0.124E+00
Total vdW correction in eV: 227.2470267
DAV: 3 -0.245805727795E+04 -0.11986E-02 -0.40079E-02 1953 0.317E-01 0.113E+00
Total vdW correction in eV: 227.2455036
DAV: 4 -0.245805395210E+04 0.33258E-02 -0.20491E-02 1890 0.264E-01 0.879E-01
Total vdW correction in eV: 227.2448988
DAV: 5 -0.245804750055E+04 0.64515E-02 -0.14946E-02 1791 0.198E-01 0.215E-01
Total vdW correction in eV: 227.2438241
DAV: 6 -0.245804699650E+04 0.50406E-03 -0.36235E-03 1935 0.103E-01 0.106E-01
Total vdW correction in eV: 227.2439214
DAV: 7 -0.245804687038E+04 0.12611E-03 -0.12008E-03 1827 0.478E-02 0.566E-02
Total vdW correction in eV: 227.2433400
DAV: 8 -0.245804683821E+04 0.32175E-04 -0.24934E-04 1971 0.201E-02 0.295E-02
Total vdW correction in eV: 227.2429601
DAV: 9 -0.245804682693E+04 0.11281E-04 -0.51019E-05 1854 0.112E-02 0.117E-02
Total vdW correction in eV: 227.2428152
DAV: 10 -0.245804682457E+04 0.23602E-05 -0.12409E-05 1269 0.539E-03
Total vdW correction in eV: 227.2426039
Total vdW correction in eV: 227.2427427
202 F= -.24580468E+04 E0= -.24580326E+04 d E =-.777711E-01
trial-energy change: -0.077771 1 .order -0.077724 -0.118130 -0.037318
step: 0.4193(harm= 0.4193) dis= 0.03159 next Energy= -2458.055394 (dE=-0.863E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2484846
DAV: 1 -0.245803046347E+04 0.16363E-01 -0.15579E+01 1728 0.469E+00 0.847E-01
Total vdW correction in eV: 227.2503437
DAV: 2 -0.245805761550E+04 -0.27152E-01 -0.31796E-01 1809 0.593E-01 0.573E-01
Total vdW correction in eV: 227.2509112
DAV: 3 -0.245805773373E+04 -0.11823E-03 -0.83643E-03 1854 0.147E-01 0.511E-01
Total vdW correction in eV: 227.2500087
DAV: 4 -0.245805707406E+04 0.65968E-03 -0.40114E-03 1827 0.123E-01 0.414E-01
Total vdW correction in eV: 227.2499798
DAV: 5 -0.245805544391E+04 0.16301E-02 -0.31954E-03 1809 0.941E-02 0.937E-02
Total vdW correction in eV: 227.2495666
DAV: 6 -0.245805534426E+04 0.99651E-04 -0.80122E-04 1926 0.481E-02 0.499E-02
Total vdW correction in eV: 227.2496855
DAV: 7 -0.245805530687E+04 0.37387E-04 -0.24065E-04 1800 0.223E-02 0.262E-02
Total vdW correction in eV: 227.2494470
DAV: 8 -0.245805529922E+04 0.76564E-05 -0.58408E-05 1935 0.974E-03
Total vdW correction in eV: 227.2489325
Total vdW correction in eV: 227.2492807
203 F= -.24580553E+04 E0= -.24580409E+04 d E =-.862458E-01
curvature: -5.10 expect dE=-0.211E+01 dE for cont linesearch -0.677E-06
trial: gam= 1.01530 g(F)= 0.414E+00 g(S)= 0.000E+00 ort =-0.115E-02 (trialstep = 0.292E+00)
search vector abs. value= 0.107E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2655223
DAV: 1 -0.245800194394E+04 0.53363E-01 -0.81570E+01 1728 0.107E+01 0.197E+00
Total vdW correction in eV: 227.2700045
DAV: 2 -0.245815342454E+04 -0.15148E+00 -0.16604E+00 1818 0.138E+00 0.171E+00
Total vdW correction in eV: 227.2706381
DAV: 3 -0.245815506468E+04 -0.16401E-02 -0.81234E-02 1962 0.452E-01 0.152E+00
Total vdW correction in eV: 227.2712879
DAV: 4 -0.245812953577E+04 0.25529E-01 -0.25384E-02 1845 0.282E-01 0.628E-01
Total vdW correction in eV: 227.2679985
DAV: 5 -0.245813055460E+04 -0.10188E-02 -0.19967E-02 1863 0.219E-01 0.291E-01
Total vdW correction in eV: 227.2691390
DAV: 6 -0.245812959982E+04 0.95478E-03 -0.48301E-03 1980 0.121E-01 0.138E-01
Total vdW correction in eV: 227.2685108
DAV: 7 -0.245812929355E+04 0.30627E-03 -0.12111E-03 1809 0.506E-02 0.698E-02
Total vdW correction in eV: 227.2685118
DAV: 8 -0.245812923029E+04 0.63252E-04 -0.35003E-04 1953 0.269E-02 0.297E-02
Total vdW correction in eV: 227.2685191
DAV: 9 -0.245812921257E+04 0.17725E-04 -0.63115E-05 1899 0.135E-02 0.130E-02
Total vdW correction in eV: 227.2686318
DAV: 10 -0.245812920260E+04 0.99664E-05 -0.20340E-05 1413 0.943E-03
Total vdW correction in eV: 227.2694119
Total vdW correction in eV: 227.2687660
204 F= -.24581292E+04 E0= -.24581153E+04 d E =-.739034E-01
trial-energy change: -0.073903 1 .order -0.074341 -0.120553 -0.028130
step: 0.3848(harm= 0.3813) dis= 0.02874 next Energy= -2458.133636 (dE=-0.783E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2735826
DAV: 1 -0.245812085720E+04 0.83554E-02 -0.81555E+00 1728 0.339E+00 0.620E-01
Total vdW correction in eV: 227.2750783
DAV: 2 -0.245813626206E+04 -0.15405E-01 -0.16534E-01 1809 0.436E-01 0.538E-01
Total vdW correction in eV: 227.2745770
DAV: 3 -0.245813639128E+04 -0.12922E-03 -0.67111E-03 1917 0.143E-01 0.499E-01
Total vdW correction in eV: 227.2748657
DAV: 4 -0.245813371345E+04 0.26778E-02 -0.22528E-03 1773 0.918E-02 0.199E-01
Total vdW correction in eV: 227.2743418
DAV: 5 -0.245813356201E+04 0.15144E-03 -0.21435E-03 1818 0.691E-02 0.727E-02
Total vdW correction in eV: 227.2746935
DAV: 6 -0.245813350116E+04 0.60849E-04 -0.41818E-04 1998 0.346E-02 0.368E-02
Total vdW correction in eV: 227.2746510
DAV: 7 -0.245813347533E+04 0.25833E-04 -0.12191E-04 1809 0.160E-02 0.189E-02
Total vdW correction in eV: 227.2746971
DAV: 8 -0.245813346872E+04 0.66145E-05 -0.26957E-05 1602 0.813E-03
Total vdW correction in eV: 227.2750921
Total vdW correction in eV: 227.2747105
205 F= -.24581335E+04 E0= -.24581199E+04 d E =-.781695E-01
curvature: -4.96 expect dE=-0.234E+01 dE for cont linesearch -0.384E-05
trial: gam= 1.13750 g(F)= 0.472E+00 g(S)= 0.000E+00 ort =-0.288E-02 (trialstep = 0.232E+00)
search vector abs. value= 0.144E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.2874633
DAV: 1 -0.245809515006E+04 0.38325E-01 -0.68646E+01 1737 0.985E+00 0.182E+00
Total vdW correction in eV: 227.2930324
DAV: 2 -0.245822004113E+04 -0.12489E+00 -0.13950E+00 1827 0.126E+00 0.144E+00
Total vdW correction in eV: 227.2986544
DAV: 3 -0.245822475672E+04 -0.47156E-02 -0.58551E-02 1998 0.396E-01 0.152E+00
Total vdW correction in eV: 227.2976963
DAV: 4 -0.245820322056E+04 0.21536E-01 -0.26799E-02 1872 0.281E-01 0.640E-01
Total vdW correction in eV: 227.2962116
DAV: 5 -0.245820211377E+04 0.11068E-02 -0.17980E-02 1845 0.191E-01 0.134E-01
Total vdW correction in eV: 227.2967334
DAV: 6 -0.245820217477E+04 -0.61005E-04 -0.34995E-03 1989 0.778E-02 0.875E-02
Total vdW correction in eV: 227.2972021
DAV: 7 -0.245820210462E+04 0.70155E-04 -0.53933E-04 1881 0.360E-02 0.519E-02
Total vdW correction in eV: 227.2969963
DAV: 8 -0.245820206047E+04 0.44145E-04 -0.14531E-04 1863 0.193E-02 0.273E-02
Total vdW correction in eV: 227.2969915
DAV: 9 -0.245820204090E+04 0.19572E-04 -0.58642E-05 1836 0.137E-02 0.974E-03
Total vdW correction in eV: 227.2970695
DAV: 10 -0.245820203443E+04 0.64665E-05 -0.17923E-05 1368 0.874E-03
Total vdW correction in eV: 227.2970577
Total vdW correction in eV: 227.2971143
206 F= -.24582020E+04 E0= -.24581869E+04 d E =-.685657E-01
trial-energy change: -0.068566 1 .order -0.068404 -0.108956 -0.027852
step: 0.3122(harm= 0.3122) dis= 0.02694 next Energy= -2458.206655 (dE=-0.732E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3012095
DAV: 1 -0.245819416353E+04 0.78774E-02 -0.80979E+00 1737 0.338E+00 0.621E-01
Total vdW correction in eV: 227.3030975
DAV: 2 -0.245820896741E+04 -0.14804E-01 -0.16375E-01 1791 0.432E-01 0.501E-01
Total vdW correction in eV: 227.3044776
DAV: 3 -0.245820970986E+04 -0.74245E-03 -0.62419E-03 1935 0.137E-01 0.521E-01
Total vdW correction in eV: 227.3039752
DAV: 4 -0.245820693201E+04 0.27779E-02 -0.25013E-03 1791 0.965E-02 0.210E-01
Total vdW correction in eV: 227.3039387
DAV: 5 -0.245820667098E+04 0.26103E-03 -0.22044E-03 1809 0.676E-02 0.513E-02
Total vdW correction in eV: 227.3040405
DAV: 6 -0.245820666634E+04 0.46376E-05 -0.38791E-04 2016 0.292E-02 0.346E-02
Total vdW correction in eV: 227.3042810
DAV: 7 -0.245820664968E+04 0.16663E-04 -0.87819E-05 1818 0.147E-02 0.188E-02
Total vdW correction in eV: 227.3042306
DAV: 8 -0.245820664287E+04 0.68056E-05 -0.24212E-05 1449 0.736E-03
Total vdW correction in eV: 227.3040680
Total vdW correction in eV: 227.3042057
207 F= -.24582066E+04 E0= -.24581913E+04 d E =-.731742E-01
curvature: -4.78 expect dE=-0.195E+01 dE for cont linesearch -0.743E-05
trial: gam= 0.86498 g(F)= 0.407E+00 g(S)= 0.000E+00 ort =-0.472E-02 (trialstep = 0.248E+00)
search vector abs. value= 0.111E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3128473
DAV: 1 -0.245818255399E+04 0.24096E-01 -0.60804E+01 1737 0.926E+00 0.169E+00
Total vdW correction in eV: 227.3183089
DAV: 2 -0.245828433143E+04 -0.10178E+00 -0.12192E+00 1809 0.116E+00 0.111E+00
Total vdW correction in eV: 227.3182157
DAV: 3 -0.245828335305E+04 0.97838E-03 -0.31931E-02 1917 0.269E-01 0.883E-01
Total vdW correction in eV: 227.3201352
DAV: 4 -0.245828575301E+04 -0.24000E-02 -0.15755E-02 1917 0.236E-01 0.931E-01
Total vdW correction in eV: 227.3192736
DAV: 5 -0.245827721187E+04 0.85411E-02 -0.11404E-02 1791 0.194E-01 0.144E-01
Total vdW correction in eV: 227.3182171
DAV: 6 -0.245827734088E+04 -0.12901E-03 -0.34312E-03 1917 0.820E-02 0.925E-02
Total vdW correction in eV: 227.3184397
DAV: 7 -0.245827722925E+04 0.11163E-03 -0.51873E-04 1836 0.362E-02 0.514E-02
Total vdW correction in eV: 227.3180402
DAV: 8 -0.245827719060E+04 0.38652E-04 -0.17470E-04 1836 0.176E-02 0.270E-02
Total vdW correction in eV: 227.3177278
DAV: 9 -0.245827718162E+04 0.89766E-05 -0.41538E-05 1818 0.963E-03
Total vdW correction in eV: 227.3174032
Total vdW correction in eV: 227.3176347
208 F= -.24582772E+04 E0= -.24582616E+04 d E =-.705388E-01
trial-energy change: -0.070539 1 .order -0.070371 -0.100146 -0.040597
step: 0.4131(harm= 0.4177) dis= 0.02990 next Energy= -2458.290691 (dE=-0.840E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3227858
DAV: 1 -0.245824923501E+04 0.27956E-01 -0.26741E+01 1737 0.615E+00 0.112E+00
Total vdW correction in eV: 227.3262606
DAV: 2 -0.245829405743E+04 -0.44822E-01 -0.53507E-01 1809 0.770E-01 0.738E-01
Total vdW correction in eV: 227.3258258
DAV: 3 -0.245829369211E+04 0.36532E-03 -0.14109E-02 1872 0.180E-01 0.594E-01
Total vdW correction in eV: 227.3270430
DAV: 4 -0.245829453863E+04 -0.84653E-03 -0.66372E-03 1872 0.157E-01 0.607E-01
Total vdW correction in eV: 227.3264048
DAV: 5 -0.245829075303E+04 0.37856E-02 -0.48603E-03 1773 0.129E-01 0.895E-02
Total vdW correction in eV: 227.3258726
DAV: 6 -0.245829077783E+04 -0.24801E-04 -0.15099E-03 1935 0.538E-02 0.609E-02
Total vdW correction in eV: 227.3260284
DAV: 7 -0.245829072809E+04 0.49737E-04 -0.22766E-04 1818 0.239E-02 0.342E-02
Total vdW correction in eV: 227.3257765
DAV: 8 -0.245829071077E+04 0.17326E-04 -0.76373E-05 1836 0.117E-02 0.178E-02
Total vdW correction in eV: 227.3255641
DAV: 9 -0.245829070596E+04 0.48054E-05 -0.16789E-05 1368 0.677E-03
Total vdW correction in eV: 227.3252976
Total vdW correction in eV: 227.3254830
209 F= -.24582907E+04 E0= -.24582750E+04 d E =-.840631E-01
curvature: -5.77 expect dE=-0.225E+01 dE for cont linesearch -0.214E-07
trial: gam= 0.95159 g(F)= 0.390E+00 g(S)= 0.000E+00 ort = 0.203E-03 (trialstep = 0.281E+00)
search vector abs. value= 0.105E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3312703
DAV: 1 -0.245824984774E+04 0.40863E-01 -0.72892E+01 1728 0.101E+01 0.184E+00
Total vdW correction in eV: 227.3330841
DAV: 2 -0.245837171643E+04 -0.12187E+00 -0.14571E+00 1827 0.127E+00 0.122E+00
Total vdW correction in eV: 227.3330827
DAV: 3 -0.245836722197E+04 0.44945E-02 -0.36297E-02 1926 0.289E-01 0.848E-01
Total vdW correction in eV: 227.3306225
DAV: 4 -0.245837851693E+04 -0.11295E-01 -0.20447E-02 1989 0.279E-01 0.107E+00
Total vdW correction in eV: 227.3326622
DAV: 5 -0.245836368871E+04 0.14828E-01 -0.14245E-02 1809 0.216E-01 0.215E-01
Total vdW correction in eV: 227.3311478
DAV: 6 -0.245836337040E+04 0.31831E-03 -0.41165E-03 1854 0.106E-01 0.109E-01
Total vdW correction in eV: 227.3311645
DAV: 7 -0.245836323791E+04 0.13249E-03 -0.13507E-03 1773 0.508E-02 0.589E-02
Total vdW correction in eV: 227.3307515
DAV: 8 -0.245836320715E+04 0.30760E-04 -0.25594E-04 2025 0.206E-02 0.296E-02
Total vdW correction in eV: 227.3305692
DAV: 9 -0.245836319670E+04 0.10449E-04 -0.58567E-05 1845 0.121E-02 0.115E-02
Total vdW correction in eV: 227.3305776
DAV: 10 -0.245836319389E+04 0.28062E-05 -0.12264E-05 1314 0.581E-03
Total vdW correction in eV: 227.3308856
Total vdW correction in eV: 227.3305986
210 F= -.24583632E+04 E0= -.24583467E+04 d E =-.724879E-01
trial-energy change: -0.072488 1 .order -0.072572 -0.109654 -0.035490
step: 0.4160(harm= 0.4160) dis= 0.02984 next Energy= -2458.371769 (dE=-0.811E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3328932
DAV: 1 -0.245834584461E+04 0.17352E-01 -0.16694E+01 1728 0.486E+00 0.874E-01
Total vdW correction in eV: 227.3337428
DAV: 2 -0.245837394059E+04 -0.28096E-01 -0.33220E-01 1818 0.606E-01 0.582E-01
Total vdW correction in eV: 227.3332856
DAV: 3 -0.245837282097E+04 0.11196E-02 -0.82768E-03 1818 0.139E-01 0.403E-01
Total vdW correction in eV: 227.3321997
DAV: 4 -0.245837533409E+04 -0.25131E-02 -0.45134E-03 1953 0.135E-01 0.538E-01
Total vdW correction in eV: 227.3332141
DAV: 5 -0.245837184951E+04 0.34846E-02 -0.33440E-03 1782 0.107E-01 0.112E-01
Total vdW correction in eV: 227.3326348
DAV: 6 -0.245837170102E+04 0.14849E-03 -0.99810E-04 1845 0.535E-02 0.534E-02
Total vdW correction in eV: 227.3327440
DAV: 7 -0.245837165591E+04 0.45112E-04 -0.31518E-04 1764 0.252E-02 0.283E-02
Total vdW correction in eV: 227.3325977
DAV: 8 -0.245837164853E+04 0.73746E-05 -0.66403E-05 2025 0.104E-02
Total vdW correction in eV: 227.3326715
Total vdW correction in eV: 227.3325353
211 F= -.24583716E+04 E0= -.24583549E+04 d E =-.809426E-01
curvature: -5.59 expect dE=-0.204E+01 dE for cont linesearch -0.172E-07
trial: gam= 0.95176 g(F)= 0.366E+00 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.986E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3408724
DAV: 1 -0.245831592773E+04 0.55728E-01 -0.81813E+01 1737 0.108E+01 0.200E+00
Total vdW correction in eV: 227.3434637
DAV: 2 -0.245846942695E+04 -0.15350E+00 -0.16345E+00 1818 0.137E+00 0.173E+00
Total vdW correction in eV: 227.3508720
DAV: 3 -0.245846285928E+04 0.65677E-02 -0.85679E-02 1962 0.454E-01 0.158E+00
Total vdW correction in eV: 227.3488210
DAV: 4 -0.245844107269E+04 0.21787E-01 -0.33662E-02 1836 0.297E-01 0.679E-01
Total vdW correction in eV: 227.3463099
DAV: 5 -0.245843998080E+04 0.10919E-02 -0.21005E-02 1845 0.209E-01 0.161E-01
Total vdW correction in eV: 227.3474052
DAV: 6 -0.245844002367E+04 -0.42875E-04 -0.40503E-03 2016 0.882E-02 0.103E-01
Total vdW correction in eV: 227.3473767
DAV: 7 -0.245843989428E+04 0.12939E-03 -0.56282E-04 1809 0.398E-02 0.621E-02
Total vdW correction in eV: 227.3476046
DAV: 8 -0.245843983570E+04 0.58579E-04 -0.22786E-04 1782 0.223E-02 0.291E-02
Total vdW correction in eV: 227.3474982
DAV: 9 -0.245843981868E+04 0.17018E-04 -0.68014E-05 1962 0.135E-02 0.103E-02
Total vdW correction in eV: 227.3475568
DAV: 10 -0.245843981350E+04 0.51795E-05 -0.19403E-05 1395 0.802E-03
Total vdW correction in eV: 227.3476628
Total vdW correction in eV: 227.3476031
212 F= -.24584398E+04 E0= -.24584221E+04 d E =-.681650E-01
trial-energy change: -0.068165 1 .order -0.068137 -0.112766 -0.023507
step: 0.3894(harm= 0.3894) dis= 0.02767 next Energy= -2458.442880 (dE=-0.712E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3495588
DAV: 1 -0.245843436518E+04 0.54535E-02 -0.56761E+00 1737 0.283E+00 0.522E-01
Total vdW correction in eV: 227.3501844
DAV: 2 -0.245844511251E+04 -0.10747E-01 -0.11258E-01 1800 0.361E-01 0.473E-01
Total vdW correction in eV: 227.3514958
DAV: 3 -0.245844487435E+04 0.23817E-03 -0.50392E-03 1935 0.120E-01 0.420E-01
Total vdW correction in eV: 227.3509933
DAV: 4 -0.245844300545E+04 0.18689E-02 -0.17935E-03 1773 0.787E-02 0.167E-01
Total vdW correction in eV: 227.3508136
DAV: 5 -0.245844286501E+04 0.14043E-03 -0.15557E-03 1791 0.544E-02 0.381E-02
Total vdW correction in eV: 227.3510042
DAV: 6 -0.245844286461E+04 0.40315E-06 -0.23838E-04 2025 0.211E-02 0.253E-02
Total vdW correction in eV: 227.3511812
DAV: 7 -0.245844285902E+04 0.55916E-05 -0.41205E-05 1746 0.105E-02
Total vdW correction in eV: 227.3510395
Total vdW correction in eV: 227.3511551
213 F= -.24584429E+04 E0= -.24584253E+04 d E =-.712105E-01
curvature: -5.25 expect dE=-0.210E+01 dE for cont linesearch -0.562E-05
trial: gam= 1.09534 g(F)= 0.401E+00 g(S)= 0.000E+00 ort =-0.325E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.122E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3632944
DAV: 1 -0.245839528898E+04 0.47576E-01 -0.72868E+01 1737 0.101E+01 0.190E+00
Total vdW correction in eV: 227.3682577
DAV: 2 -0.245852664822E+04 -0.13136E+00 -0.14660E+00 1818 0.130E+00 0.158E+00
Total vdW correction in eV: 227.3695618
DAV: 3 -0.245853121227E+04 -0.45641E-02 -0.74203E-02 1953 0.437E-01 0.149E+00
Total vdW correction in eV: 227.3717524
DAV: 4 -0.245850648932E+04 0.24723E-01 -0.24371E-02 1854 0.279E-01 0.611E-01
Total vdW correction in eV: 227.3684091
DAV: 5 -0.245850703579E+04 -0.54647E-03 -0.16246E-02 1836 0.219E-01 0.318E-01
Total vdW correction in eV: 227.3698986
DAV: 6 -0.245850589326E+04 0.11425E-02 -0.50527E-03 1926 0.131E-01 0.134E-01
Total vdW correction in eV: 227.3691097
DAV: 7 -0.245850557434E+04 0.31892E-03 -0.12110E-03 1782 0.491E-02 0.636E-02
Total vdW correction in eV: 227.3689309
DAV: 8 -0.245850552661E+04 0.47732E-04 -0.31897E-04 2025 0.247E-02 0.298E-02
Total vdW correction in eV: 227.3687752
DAV: 9 -0.245850551551E+04 0.11096E-04 -0.52083E-05 1809 0.109E-02 0.127E-02
Total vdW correction in eV: 227.3687512
DAV: 10 -0.245850551139E+04 0.41188E-05 -0.19787E-05 1332 0.669E-03
Total vdW correction in eV: 227.3689737
Total vdW correction in eV: 227.3688053
214 F= -.24585055E+04 E0= -.24584882E+04 d E =-.626524E-01
trial-energy change: -0.062652 1 .order -0.062687 -0.103942 -0.021433
step: 0.3297(harm= 0.3297) dis= 0.02619 next Energy= -2458.508330 (dE=-0.655E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3717621
DAV: 1 -0.245850086482E+04 0.46507E-02 -0.49155E+00 1737 0.263E+00 0.491E-01
Total vdW correction in eV: 227.3729872
DAV: 2 -0.245850979724E+04 -0.89324E-02 -0.98333E-02 1773 0.339E-01 0.407E-01
Total vdW correction in eV: 227.3727816
DAV: 3 -0.245851017483E+04 -0.37759E-03 -0.42572E-03 1890 0.114E-01 0.405E-01
Total vdW correction in eV: 227.3734192
DAV: 4 -0.245850843392E+04 0.17409E-02 -0.15649E-03 1764 0.749E-02 0.164E-01
Total vdW correction in eV: 227.3728983
DAV: 5 -0.245850834120E+04 0.92722E-04 -0.11657E-03 1755 0.591E-02 0.797E-02
Total vdW correction in eV: 227.3732704
DAV: 6 -0.245850825401E+04 0.87188E-04 -0.34304E-04 1881 0.341E-02 0.285E-02
Total vdW correction in eV: 227.3731966
DAV: 7 -0.245850823277E+04 0.21242E-04 -0.91266E-05 1782 0.129E-02 0.156E-02
Total vdW correction in eV: 227.3731810
DAV: 8 -0.245850822927E+04 0.34994E-05 -0.17480E-05 1413 0.599E-03
Total vdW correction in eV: 227.3731364
Total vdW correction in eV: 227.3731323
215 F= -.24585082E+04 E0= -.24584910E+04 d E =-.653703E-01
curvature: -5.07 expect dE=-0.205E+01 dE for cont linesearch -0.319E-06
trial: gam= 0.99791 g(F)= 0.403E+00 g(S)= 0.000E+00 ort =-0.876E-03 (trialstep = 0.268E+00)
search vector abs. value= 0.126E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3861775
DAV: 1 -0.245846469598E+04 0.43537E-01 -0.76210E+01 1728 0.104E+01 0.192E+00
Total vdW correction in eV: 227.3908067
DAV: 2 -0.245859058217E+04 -0.12589E+00 -0.15130E+00 1818 0.130E+00 0.127E+00
Total vdW correction in eV: 227.3928037
DAV: 3 -0.245858853838E+04 0.20438E-02 -0.41218E-02 1908 0.311E-01 0.991E-01
Total vdW correction in eV: 227.3910192
DAV: 4 -0.245859365171E+04 -0.51133E-02 -0.23058E-02 1953 0.281E-01 0.102E+00
Total vdW correction in eV: 227.3924921
DAV: 5 -0.245858234916E+04 0.11303E-01 -0.15290E-02 1800 0.215E-01 0.245E-01
Total vdW correction in eV: 227.3911304
DAV: 6 -0.245858158032E+04 0.76884E-03 -0.40664E-03 1872 0.113E-01 0.110E-01
Total vdW correction in eV: 227.3911765
DAV: 7 -0.245858144348E+04 0.13684E-03 -0.15036E-03 1791 0.520E-02 0.590E-02
Total vdW correction in eV: 227.3906847
DAV: 8 -0.245858141148E+04 0.31998E-04 -0.25717E-04 2034 0.209E-02 0.305E-02
Total vdW correction in eV: 227.3903209
DAV: 9 -0.245858139915E+04 0.12328E-04 -0.56936E-05 1818 0.122E-02 0.115E-02
Total vdW correction in eV: 227.3902518
DAV: 10 -0.245858139590E+04 0.32578E-05 -0.13170E-05 1323 0.623E-03
Total vdW correction in eV: 227.3902257
Total vdW correction in eV: 227.3902109
216 F= -.24585814E+04 E0= -.24585645E+04 d E =-.731666E-01
trial-energy change: -0.073167 1 .order -0.073200 -0.107707 -0.038693
step: 0.4177(harm= 0.4177) dis= 0.03382 next Energy= -2458.592276 (dE=-0.840E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.3969194
DAV: 1 -0.245855573881E+04 0.25660E-01 -0.23961E+01 1728 0.581E+00 0.107E+00
Total vdW correction in eV: 227.3993955
DAV: 2 -0.245859534742E+04 -0.39609E-01 -0.47347E-01 1818 0.727E-01 0.707E-01
Total vdW correction in eV: 227.4000247
DAV: 3 -0.245859457426E+04 0.77316E-03 -0.12757E-02 1836 0.174E-01 0.547E-01
Total vdW correction in eV: 227.3989571
DAV: 4 -0.245859625923E+04 -0.16850E-02 -0.68876E-03 1944 0.159E-01 0.595E-01
Total vdW correction in eV: 227.3999174
DAV: 5 -0.245859247890E+04 0.37803E-02 -0.48201E-03 1764 0.124E-01 0.140E-01
Total vdW correction in eV: 227.3992354
DAV: 6 -0.245859220458E+04 0.27431E-03 -0.13444E-03 1872 0.655E-02 0.622E-02
Total vdW correction in eV: 227.3993576
DAV: 7 -0.245859214596E+04 0.58622E-04 -0.46157E-04 1782 0.296E-02 0.331E-02
Total vdW correction in eV: 227.3991137
DAV: 8 -0.245859213461E+04 0.11349E-04 -0.89419E-05 2034 0.124E-02 0.173E-02
Total vdW correction in eV: 227.3989143
DAV: 9 -0.245859212930E+04 0.53122E-05 -0.15871E-05 1269 0.760E-03
Total vdW correction in eV: 227.3988129
Total vdW correction in eV: 227.3988434
217 F= -.24585921E+04 E0= -.24585756E+04 d E =-.839000E-01
curvature: -6.52 expect dE=-0.255E+01 dE for cont linesearch -0.463E-06
trial: gam= 0.96304 g(F)= 0.391E+00 g(S)= 0.000E+00 ort =-0.945E-03 (trialstep = 0.298E+00)
search vector abs. value= 0.120E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4090975
DAV: 1 -0.245853912892E+04 0.53006E-01 -0.88249E+01 1728 0.111E+01 0.207E+00
Total vdW correction in eV: 227.4112339
DAV: 2 -0.245868629186E+04 -0.14716E+00 -0.17277E+00 1836 0.140E+00 0.150E+00
Total vdW correction in eV: 227.4162421
DAV: 3 -0.245870111604E+04 -0.14824E-01 -0.12241E-01 1989 0.421E-01 0.177E+00
Total vdW correction in eV: 227.4150190
DAV: 4 -0.245867247401E+04 0.28642E-01 -0.85565E-02 1872 0.323E-01 0.765E-01
Total vdW correction in eV: 227.4109023
DAV: 5 -0.245867061554E+04 0.18585E-02 -0.21172E-02 1800 0.207E-01 0.163E-01
Total vdW correction in eV: 227.4110663
DAV: 6 -0.245867072677E+04 -0.11123E-03 -0.40211E-03 1998 0.927E-02 0.115E-01
Total vdW correction in eV: 227.4118321
DAV: 7 -0.245867056760E+04 0.15917E-03 -0.76834E-04 1827 0.466E-02 0.644E-02
Total vdW correction in eV: 227.4119051
DAV: 8 -0.245867049592E+04 0.71684E-04 -0.29316E-04 1782 0.249E-02 0.303E-02
Total vdW correction in eV: 227.4119343
DAV: 9 -0.245867047746E+04 0.18458E-04 -0.76236E-05 1953 0.146E-02 0.131E-02
Total vdW correction in eV: 227.4119930
DAV: 10 -0.245867047062E+04 0.68442E-05 -0.28172E-05 1593 0.927E-03
Total vdW correction in eV: 227.4122674
Total vdW correction in eV: 227.4120776
218 F= -.24586705E+04 E0= -.24586531E+04 d E =-.783413E-01
trial-energy change: -0.078341 1 .order -0.078369 -0.116008 -0.040729
step: 0.4588(harm= 0.4588) dis= 0.03714 next Energy= -2458.681516 (dE=-0.894E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4169624
DAV: 1 -0.245864320615E+04 0.27271E-01 -0.25842E+01 1728 0.603E+00 0.111E+00
Total vdW correction in eV: 227.4181173
DAV: 2 -0.245868647014E+04 -0.43264E-01 -0.50440E-01 1809 0.755E-01 0.814E-01
Total vdW correction in eV: 227.4202099
DAV: 3 -0.245869108834E+04 -0.46182E-02 -0.21067E-02 1908 0.229E-01 0.959E-01
Total vdW correction in eV: 227.4191450
DAV: 4 -0.245868233993E+04 0.87484E-02 -0.10741E-02 1800 0.175E-01 0.403E-01
Total vdW correction in eV: 227.4176070
DAV: 5 -0.245868156652E+04 0.77341E-03 -0.63113E-03 1773 0.114E-01 0.972E-02
Total vdW correction in eV: 227.4176023
DAV: 6 -0.245868156673E+04 -0.20425E-06 -0.11319E-03 2007 0.543E-02 0.694E-02
Total vdW correction in eV: 227.4181224
DAV: 7 -0.245868149269E+04 0.74037E-04 -0.28299E-04 1800 0.280E-02 0.346E-02
Total vdW correction in eV: 227.4182191
DAV: 8 -0.245868147227E+04 0.20422E-04 -0.10729E-04 1818 0.140E-02 0.166E-02
Total vdW correction in eV: 227.4182243
DAV: 9 -0.245868146688E+04 0.53877E-05 -0.18526E-05 1431 0.763E-03
Total vdW correction in eV: 227.4183119
Total vdW correction in eV: 227.4182438
219 F= -.24586815E+04 E0= -.24586640E+04 d E =-.893376E-01
curvature: -7.09 expect dE=-0.301E+01 dE for cont linesearch -0.225E-07
trial: gam= 1.08027 g(F)= 0.425E+00 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.274E+00)
search vector abs. value= 0.145E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4302318
DAV: 1 -0.245862157106E+04 0.59901E-01 -0.89383E+01 1728 0.112E+01 0.211E+00
Total vdW correction in eV: 227.4341099
DAV: 2 -0.245876560387E+04 -0.14403E+00 -0.17538E+00 1845 0.141E+00 0.141E+00
Total vdW correction in eV: 227.4350754
DAV: 3 -0.245877026193E+04 -0.46581E-02 -0.51845E-02 1908 0.373E-01 0.128E+00
Total vdW correction in eV: 227.4378147
DAV: 4 -0.245876080303E+04 0.94589E-02 -0.28618E-02 1863 0.303E-01 0.948E-01
Total vdW correction in eV: 227.4340824
DAV: 5 -0.245875457031E+04 0.62327E-02 -0.19532E-02 1809 0.220E-01 0.262E-01
Total vdW correction in eV: 227.4346368
DAV: 6 -0.245875421045E+04 0.35986E-03 -0.45351E-03 1908 0.117E-01 0.138E-01
Total vdW correction in eV: 227.4343769
DAV: 7 -0.245875384277E+04 0.36768E-03 -0.11797E-03 1782 0.553E-02 0.633E-02
Total vdW correction in eV: 227.4343367
DAV: 8 -0.245875379846E+04 0.44309E-04 -0.41616E-04 1953 0.253E-02 0.316E-02
Total vdW correction in eV: 227.4340191
DAV: 9 -0.245875378766E+04 0.10805E-04 -0.58517E-05 1854 0.123E-02 0.123E-02
Total vdW correction in eV: 227.4339662
DAV: 10 -0.245875378549E+04 0.21735E-05 -0.20481E-05 1395 0.612E-03
Total vdW correction in eV: 227.4339913
Total vdW correction in eV: 227.4339830
220 F= -.24587538E+04 E0= -.24587358E+04 d E =-.723186E-01
trial-energy change: -0.072319 1 .order -0.072476 -0.116558 -0.028394
step: 0.3628(harm= 0.3628) dis= 0.03266 next Energy= -2458.758515 (dE=-0.770E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4375010
DAV: 1 -0.245874474063E+04 0.90470E-02 -0.92724E+00 1728 0.361E+00 0.673E-01
Total vdW correction in eV: 227.4387083
DAV: 2 -0.245875977916E+04 -0.15039E-01 -0.18098E-01 1791 0.452E-01 0.452E-01
Total vdW correction in eV: 227.4385137
DAV: 3 -0.245876037326E+04 -0.59411E-03 -0.54410E-03 1854 0.121E-01 0.438E-01
Total vdW correction in eV: 227.4392790
DAV: 4 -0.245875917585E+04 0.11974E-02 -0.29544E-03 1836 0.991E-02 0.298E-01
Total vdW correction in eV: 227.4383106
DAV: 5 -0.245875842179E+04 0.75406E-03 -0.19759E-03 1737 0.720E-02 0.758E-02
Total vdW correction in eV: 227.4385824
DAV: 6 -0.245875838023E+04 0.41562E-04 -0.45009E-04 1917 0.374E-02 0.421E-02
Total vdW correction in eV: 227.4385477
DAV: 7 -0.245875834725E+04 0.32977E-04 -0.13134E-04 1773 0.175E-02 0.202E-02
Total vdW correction in eV: 227.4385750
DAV: 8 -0.245875834216E+04 0.50918E-05 -0.39944E-05 1836 0.788E-03
Total vdW correction in eV: 227.4382957
Total vdW correction in eV: 227.4384690
221 F= -.24587583E+04 E0= -.24587401E+04 d E =-.768753E-01
curvature: -6.18 expect dE=-0.275E+01 dE for cont linesearch -0.825E-06
trial: gam= 1.03813 g(F)= 0.444E+00 g(S)= 0.000E+00 ort = 0.139E-02 (trialstep = 0.263E+00)
search vector abs. value= 0.161E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4528981
DAV: 1 -0.245870324780E+04 0.55099E-01 -0.89509E+01 1728 0.112E+01 0.214E+00
Total vdW correction in eV: 227.4563120
DAV: 2 -0.245885987636E+04 -0.15663E+00 -0.17338E+00 1863 0.143E+00 0.176E+00
Total vdW correction in eV: 227.4630291
DAV: 3 -0.245886116405E+04 -0.12877E-02 -0.15144E-01 1935 0.483E-01 0.178E+00
Total vdW correction in eV: 227.4606852
DAV: 4 -0.245883378286E+04 0.27381E-01 -0.87795E-02 1872 0.330E-01 0.795E-01
Total vdW correction in eV: 227.4598563
DAV: 5 -0.245883444295E+04 -0.66010E-03 -0.21282E-02 1845 0.262E-01 0.373E-01
Total vdW correction in eV: 227.4588006
DAV: 6 -0.245883165572E+04 0.27872E-02 -0.66350E-03 1881 0.150E-01 0.127E-01
Total vdW correction in eV: 227.4585549
DAV: 7 -0.245883143178E+04 0.22394E-03 -0.20526E-03 1899 0.599E-02 0.742E-02
Total vdW correction in eV: 227.4582016
DAV: 8 -0.245883134919E+04 0.82589E-04 -0.40529E-04 1800 0.294E-02 0.346E-02
Total vdW correction in eV: 227.4576973
DAV: 9 -0.245883133984E+04 0.93534E-05 -0.84784E-05 1917 0.142E-02
Total vdW correction in eV: 227.4574408
Total vdW correction in eV: 227.4576240
222 F= -.24588313E+04 E0= -.24588123E+04 d E =-.729977E-01
trial-energy change: -0.072998 1 .order -0.072844 -0.117439 -0.028250
step: 0.3469(harm= 0.3469) dis= 0.03310 next Energy= -2458.835661 (dE=-0.773E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4618489
DAV: 1 -0.245882306966E+04 0.82795E-02 -0.89860E+00 1728 0.356E+00 0.672E-01
Total vdW correction in eV: 227.4628079
DAV: 2 -0.245883887759E+04 -0.15808E-01 -0.17287E-01 1782 0.452E-01 0.572E-01
Total vdW correction in eV: 227.4642666
DAV: 3 -0.245883926524E+04 -0.38765E-03 -0.93088E-03 1917 0.153E-01 0.565E-01
Total vdW correction in eV: 227.4633892
DAV: 4 -0.245883609815E+04 0.31671E-02 -0.38939E-03 1818 0.105E-01 0.233E-01
Total vdW correction in eV: 227.4636074
DAV: 5 -0.245883611033E+04 -0.12174E-04 -0.21242E-03 1809 0.838E-02 0.129E-01
Total vdW correction in eV: 227.4632168
DAV: 6 -0.245883582436E+04 0.28597E-03 -0.68250E-04 1854 0.501E-02 0.375E-02
Total vdW correction in eV: 227.4633186
DAV: 7 -0.245883578207E+04 0.42289E-04 -0.19080E-04 1782 0.182E-02 0.219E-02
Total vdW correction in eV: 227.4632127
DAV: 8 -0.245883577496E+04 0.71106E-05 -0.34205E-05 1800 0.808E-03
Total vdW correction in eV: 227.4627385
Total vdW correction in eV: 227.4630784
223 F= -.24588358E+04 E0= -.24588167E+04 d E =-.774328E-01
curvature: -6.25 expect dE=-0.272E+01 dE for cont linesearch -0.618E-06
trial: gam= 0.97511 g(F)= 0.435E+00 g(S)= 0.000E+00 ort =-0.126E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.157E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4788669
DAV: 1 -0.245877417796E+04 0.61604E-01 -0.97302E+01 1728 0.117E+01 0.219E+00
Total vdW correction in eV: 227.4805462
DAV: 2 -0.245892971957E+04 -0.15554E+00 -0.18622E+00 1863 0.145E+00 0.156E+00
Total vdW correction in eV: 227.4807864
DAV: 3 -0.245894184807E+04 -0.12129E-01 -0.68857E-02 1944 0.443E-01 0.157E+00
Total vdW correction in eV: 227.4837313
DAV: 4 -0.245891703016E+04 0.24818E-01 -0.33869E-02 1854 0.333E-01 0.819E-01
Total vdW correction in eV: 227.4791767
DAV: 5 -0.245891635285E+04 0.67731E-03 -0.21869E-02 1818 0.240E-01 0.390E-01
Total vdW correction in eV: 227.4809088
DAV: 6 -0.245891461806E+04 0.17348E-02 -0.58917E-03 1962 0.149E-01 0.143E-01
Total vdW correction in eV: 227.4799660
DAV: 7 -0.245891414776E+04 0.47031E-03 -0.15584E-03 1782 0.590E-02 0.684E-02
Total vdW correction in eV: 227.4799615
DAV: 8 -0.245891409485E+04 0.52902E-04 -0.47590E-04 2016 0.294E-02 0.352E-02
Total vdW correction in eV: 227.4799360
DAV: 9 -0.245891407902E+04 0.15834E-04 -0.82437E-05 1827 0.138E-02 0.135E-02
Total vdW correction in eV: 227.4800658
DAV: 10 -0.245891407452E+04 0.45016E-05 -0.24632E-05 1530 0.678E-03
Total vdW correction in eV: 227.4807055
Total vdW correction in eV: 227.4801877
224 F= -.24589141E+04 E0= -.24588955E+04 d E =-.782996E-01
trial-energy change: -0.078300 1 .order -0.078640 -0.121613 -0.035666
step: 0.4005(harm= 0.3964) dis= 0.03809 next Energy= -2458.921708 (dE=-0.859E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.4864016
DAV: 1 -0.245889582556E+04 0.18253E-01 -0.17957E+01 1728 0.503E+00 0.933E-01
Total vdW correction in eV: 227.4872305
DAV: 2 -0.245892470632E+04 -0.28881E-01 -0.34180E-01 1818 0.624E-01 0.667E-01
Total vdW correction in eV: 227.4867121
DAV: 3 -0.245892712928E+04 -0.24230E-02 -0.12392E-02 1890 0.190E-01 0.711E-01
Total vdW correction in eV: 227.4878150
DAV: 4 -0.245892238077E+04 0.47485E-02 -0.66387E-03 1800 0.145E-01 0.361E-01
Total vdW correction in eV: 227.4863310
DAV: 5 -0.245892189323E+04 0.48754E-03 -0.40986E-03 1764 0.107E-01 0.161E-01
Total vdW correction in eV: 227.4870535
DAV: 6 -0.245892154970E+04 0.34352E-03 -0.11051E-03 1863 0.643E-02 0.578E-02
Total vdW correction in eV: 227.4868729
DAV: 7 -0.245892145865E+04 0.91050E-04 -0.30683E-04 1782 0.253E-02 0.293E-02
Total vdW correction in eV: 227.4869757
DAV: 8 -0.245892144857E+04 0.10083E-04 -0.84916E-05 1980 0.122E-02 0.150E-02
Total vdW correction in eV: 227.4869860
DAV: 9 -0.245892144523E+04 0.33369E-05 -0.12834E-05 1278 0.587E-03
Total vdW correction in eV: 227.4873694
Total vdW correction in eV: 227.4870631
225 F= -.24589214E+04 E0= -.24589031E+04 d E =-.856703E-01
curvature: -7.16 expect dE=-0.297E+01 dE for cont linesearch -0.766E-05
trial: gam= 0.95453 g(F)= 0.415E+00 g(S)= 0.000E+00 ort =-0.410E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5042821
DAV: 1 -0.245885549358E+04 0.65955E-01 -0.10681E+02 1737 0.123E+01 0.231E+00
Total vdW correction in eV: 227.5119829
DAV: 2 -0.245902181088E+04 -0.16632E+00 -0.20150E+00 1863 0.151E+00 0.160E+00
Total vdW correction in eV: 227.5133630
DAV: 3 -0.245903593610E+04 -0.14125E-01 -0.74191E-02 1953 0.454E-01 0.162E+00
Total vdW correction in eV: 227.5174387
DAV: 4 -0.245900917258E+04 0.26764E-01 -0.36330E-02 1881 0.345E-01 0.844E-01
Total vdW correction in eV: 227.5137893
DAV: 5 -0.245900766629E+04 0.15063E-02 -0.23270E-02 1809 0.236E-01 0.330E-01
Total vdW correction in eV: 227.5150917
DAV: 6 -0.245900657224E+04 0.10941E-02 -0.52077E-03 1953 0.137E-01 0.142E-01
Total vdW correction in eV: 227.5141698
DAV: 7 -0.245900612883E+04 0.44341E-03 -0.14581E-03 1782 0.580E-02 0.665E-02
Total vdW correction in eV: 227.5139463
DAV: 8 -0.245900608865E+04 0.40182E-04 -0.46660E-04 1980 0.278E-02 0.338E-02
Total vdW correction in eV: 227.5137713
DAV: 9 -0.245900607555E+04 0.13101E-04 -0.70238E-05 1872 0.134E-02 0.124E-02
Total vdW correction in eV: 227.5137896
DAV: 10 -0.245900607374E+04 0.18099E-05 -0.22583E-05 1440 0.647E-03
Total vdW correction in eV: 227.5139678
Total vdW correction in eV: 227.5138387
226 F= -.24590061E+04 E0= -.24589879E+04 d E =-.846285E-01
trial-energy change: -0.084629 1 .order -0.084592 -0.125005 -0.044180
step: 0.4705(harm= 0.4705) dis= 0.04370 next Energy= -2459.018112 (dE=-0.967E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5224000
DAV: 1 -0.245897294118E+04 0.33134E-01 -0.31917E+01 1728 0.670E+00 0.125E+00
Total vdW correction in eV: 227.5266197
DAV: 2 -0.245902299999E+04 -0.50059E-01 -0.60126E-01 1827 0.829E-01 0.873E-01
Total vdW correction in eV: 227.5265887
DAV: 3 -0.245902747557E+04 -0.44756E-02 -0.21370E-02 1917 0.248E-01 0.926E-01
Total vdW correction in eV: 227.5285647
DAV: 4 -0.245901931609E+04 0.81595E-02 -0.11031E-02 1827 0.192E-01 0.473E-01
Total vdW correction in eV: 227.5268343
DAV: 5 -0.245901835093E+04 0.96516E-03 -0.70374E-03 1782 0.133E-01 0.172E-01
Total vdW correction in eV: 227.5275321
DAV: 6 -0.245901801545E+04 0.33548E-03 -0.15648E-03 1944 0.749E-02 0.751E-02
Total vdW correction in eV: 227.5272097
DAV: 7 -0.245901788544E+04 0.13001E-03 -0.46002E-04 1782 0.318E-02 0.363E-02
Total vdW correction in eV: 227.5271759
DAV: 8 -0.245901787392E+04 0.11526E-04 -0.13521E-04 1980 0.148E-02 0.184E-02
Total vdW correction in eV: 227.5270807
DAV: 9 -0.245901786979E+04 0.41266E-05 -0.18094E-05 1368 0.727E-03
Total vdW correction in eV: 227.5271414
Total vdW correction in eV: 227.5270856
227 F= -.24590179E+04 E0= -.24589998E+04 d E =-.964246E-01
curvature: -8.42 expect dE=-0.381E+01 dE for cont linesearch -0.685E-05
trial: gam= 1.07783 g(F)= 0.453E+00 g(S)= 0.000E+00 ort =-0.346E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.175E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5445894
DAV: 1 -0.245894361132E+04 0.74263E-01 -0.10936E+02 1737 0.124E+01 0.238E+00
Total vdW correction in eV: 227.5510111
DAV: 2 -0.245912406584E+04 -0.18045E+00 -0.20740E+00 1854 0.157E+00 0.185E+00
Total vdW correction in eV: 227.5576242
DAV: 3 -0.245913296168E+04 -0.88958E-02 -0.30017E-01 1980 0.528E-01 0.201E+00
Total vdW correction in eV: 227.5554876
DAV: 4 -0.245909830640E+04 0.34655E-01 -0.21149E-01 1890 0.373E-01 0.931E-01
Total vdW correction in eV: 227.5547148
DAV: 5 -0.245909871524E+04 -0.40884E-03 -0.25341E-02 1872 0.299E-01 0.426E-01
Total vdW correction in eV: 227.5532915
DAV: 6 -0.245909504929E+04 0.36659E-02 -0.87056E-03 1917 0.170E-01 0.149E-01
Total vdW correction in eV: 227.5524210
DAV: 7 -0.245909476664E+04 0.28265E-03 -0.27421E-03 1908 0.728E-02 0.866E-02
Total vdW correction in eV: 227.5519235
DAV: 8 -0.245909463968E+04 0.12696E-03 -0.61620E-04 1782 0.377E-02 0.399E-02
Total vdW correction in eV: 227.5511306
DAV: 9 -0.245909463280E+04 0.68868E-05 -0.12366E-04 1890 0.183E-02 0.259E-02
Total vdW correction in eV: 227.5509890
DAV: 10 -0.245909462095E+04 0.11848E-04 -0.36229E-05 1575 0.118E-02 0.883E-03
Total vdW correction in eV: 227.5508386
DAV: 11 -0.245909461765E+04 0.33027E-05 -0.13157E-05 1179 0.513E-03
Total vdW correction in eV: 227.5504382
Total vdW correction in eV: 227.5507693
228 F= -.24590946E+04 E0= -.24590761E+04 d E =-.767479E-01
trial-energy change: -0.076748 1 .order -0.076420 -0.127165 -0.025675
step: 0.3531(harm= 0.3548) dis= 0.03557 next Energy= -2459.097793 (dE=-0.799E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5547807
DAV: 1 -0.245908863910E+04 0.59819E-02 -0.66740E+00 1728 0.307E+00 0.582E-01
Total vdW correction in eV: 227.5562404
DAV: 2 -0.245909983560E+04 -0.11197E-01 -0.12639E-01 1791 0.386E-01 0.467E-01
Total vdW correction in eV: 227.5571988
DAV: 3 -0.245910060441E+04 -0.76881E-03 -0.69496E-03 1872 0.131E-01 0.499E-01
Total vdW correction in eV: 227.5564164
DAV: 4 -0.245909814423E+04 0.24602E-02 -0.31875E-03 1782 0.928E-02 0.213E-01
Total vdW correction in eV: 227.5567488
DAV: 5 -0.245909809375E+04 0.50486E-04 -0.15264E-03 1773 0.751E-02 0.118E-01
Total vdW correction in eV: 227.5563446
DAV: 6 -0.245909785792E+04 0.23583E-03 -0.54729E-04 1863 0.451E-02 0.321E-02
Total vdW correction in eV: 227.5563308
DAV: 7 -0.245909782701E+04 0.30906E-04 -0.15728E-04 1773 0.161E-02 0.192E-02
Total vdW correction in eV: 227.5562078
DAV: 8 -0.245909782104E+04 0.59721E-05 -0.24498E-05 1539 0.723E-03
Total vdW correction in eV: 227.5556350
Total vdW correction in eV: 227.5560534
229 F= -.24590978E+04 E0= -.24590793E+04 d E =-.799512E-01
curvature: -6.92 expect dE=-0.341E+01 dE for cont linesearch -0.918E-08
trial: gam= 1.07824 g(F)= 0.492E+00 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.209E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5725124
DAV: 1 -0.245903292511E+04 0.64902E-01 -0.10024E+02 1728 0.119E+01 0.225E+00
Total vdW correction in eV: 227.5752314
DAV: 2 -0.245918744860E+04 -0.15452E+00 -0.19008E+00 1863 0.147E+00 0.154E+00
Total vdW correction in eV: 227.5745330
DAV: 3 -0.245919690460E+04 -0.94560E-02 -0.66695E-02 1917 0.419E-01 0.148E+00
Total vdW correction in eV: 227.5773416
DAV: 4 -0.245917909183E+04 0.17813E-01 -0.38358E-02 1863 0.332E-01 0.922E-01
Total vdW correction in eV: 227.5727691
DAV: 5 -0.245917474032E+04 0.43515E-02 -0.22886E-02 1836 0.228E-01 0.274E-01
Total vdW correction in eV: 227.5733326
DAV: 6 -0.245917438378E+04 0.35654E-03 -0.47952E-03 1971 0.124E-01 0.151E-01
Total vdW correction in eV: 227.5726151
DAV: 7 -0.245917391649E+04 0.46729E-03 -0.12839E-03 1782 0.590E-02 0.680E-02
Total vdW correction in eV: 227.5724911
DAV: 8 -0.245917386129E+04 0.55203E-04 -0.50500E-04 1854 0.281E-02 0.339E-02
Total vdW correction in eV: 227.5722662
DAV: 9 -0.245917384736E+04 0.13924E-04 -0.70063E-05 1935 0.132E-02 0.136E-02
Total vdW correction in eV: 227.5722301
DAV: 10 -0.245917384448E+04 0.28868E-05 -0.27160E-05 1539 0.671E-03
Total vdW correction in eV: 227.5724764
Total vdW correction in eV: 227.5722808
230 F= -.24591738E+04 E0= -.24591552E+04 d E =-.760234E-01
trial-energy change: -0.076023 1 .order -0.076373 -0.122892 -0.029853
step: 0.3321(harm= 0.3296) dis= 0.03619 next Energy= -2459.178769 (dE=-0.809E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5773173
DAV: 1 -0.245916337031E+04 0.10477E-01 -0.10970E+01 1728 0.393E+00 0.738E-01
Total vdW correction in eV: 227.5782335
DAV: 2 -0.245918044819E+04 -0.17078E-01 -0.20689E-01 1800 0.486E-01 0.506E-01
Total vdW correction in eV: 227.5774355
DAV: 3 -0.245918158692E+04 -0.11387E-02 -0.73522E-03 1827 0.140E-01 0.519E-01
Total vdW correction in eV: 227.5781940
DAV: 4 -0.245917945506E+04 0.21319E-02 -0.43579E-03 1800 0.111E-01 0.306E-01
Total vdW correction in eV: 227.5770683
DAV: 5 -0.245917876374E+04 0.69133E-03 -0.24524E-03 1737 0.776E-02 0.838E-02
Total vdW correction in eV: 227.5773353
DAV: 6 -0.245917871340E+04 0.50335E-04 -0.51685E-04 1935 0.411E-02 0.487E-02
Total vdW correction in eV: 227.5771863
DAV: 7 -0.245917866824E+04 0.45161E-04 -0.14677E-04 1782 0.193E-02 0.225E-02
Total vdW correction in eV: 227.5772394
DAV: 8 -0.245917866192E+04 0.63185E-05 -0.56294E-05 1818 0.932E-03
Total vdW correction in eV: 227.5771754
Total vdW correction in eV: 227.5771732
231 F= -.24591787E+04 E0= -.24591599E+04 d E =-.808409E-01
curvature: -6.98 expect dE=-0.304E+01 dE for cont linesearch -0.457E-08
trial: gam= 0.89028 g(F)= 0.435E+00 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.170E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.5947644
DAV: 1 -0.245912803174E+04 0.50637E-01 -0.92404E+01 1728 0.114E+01 0.216E+00
Total vdW correction in eV: 227.5997917
DAV: 2 -0.245927564343E+04 -0.14761E+00 -0.17513E+00 1863 0.141E+00 0.158E+00
Total vdW correction in eV: 227.6059740
DAV: 3 -0.245929355949E+04 -0.17916E-01 -0.23235E-01 1953 0.439E-01 0.190E+00
Total vdW correction in eV: 227.6051045
DAV: 4 -0.245926038230E+04 0.33177E-01 -0.18622E-01 1908 0.344E-01 0.784E-01
Total vdW correction in eV: 227.5997561
DAV: 5 -0.245925939468E+04 0.98762E-03 -0.22788E-02 1845 0.226E-01 0.243E-01
Total vdW correction in eV: 227.6013298
DAV: 6 -0.245925921047E+04 0.18420E-03 -0.47557E-03 2025 0.119E-01 0.150E-01
Total vdW correction in eV: 227.6012795
DAV: 7 -0.245925873387E+04 0.47660E-03 -0.11173E-03 1782 0.575E-02 0.668E-02
Total vdW correction in eV: 227.6013346
DAV: 8 -0.245925867698E+04 0.56896E-04 -0.50719E-04 1845 0.285E-02 0.338E-02
Total vdW correction in eV: 227.6012758
DAV: 9 -0.245925866262E+04 0.14362E-04 -0.77680E-05 2007 0.145E-02 0.141E-02
Total vdW correction in eV: 227.6013406
DAV: 10 -0.245925865911E+04 0.35104E-05 -0.23283E-05 1359 0.715E-03
Total vdW correction in eV: 227.6016284
Total vdW correction in eV: 227.6014108
232 F= -.24592587E+04 E0= -.24592400E+04 d E =-.799972E-01
trial-energy change: -0.079997 1 .order -0.080248 -0.115875 -0.044622
step: 0.4387(harm= 0.4326) dis= 0.04294 next Energy= -2459.273067 (dE=-0.944E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.6119653
DAV: 1 -0.245921797543E+04 0.40687E-01 -0.38912E+01 1728 0.741E+00 0.139E+00
Total vdW correction in eV: 227.6151693
DAV: 2 -0.245928012438E+04 -0.62149E-01 -0.73454E-01 1845 0.917E-01 0.103E+00
Total vdW correction in eV: 227.6185322
DAV: 3 -0.245928804376E+04 -0.79194E-02 -0.49355E-02 1926 0.286E-01 0.124E+00
Total vdW correction in eV: 227.6175075
DAV: 4 -0.245927356923E+04 0.14475E-01 -0.31513E-02 1818 0.224E-01 0.496E-01
Total vdW correction in eV: 227.6146622
DAV: 5 -0.245927277397E+04 0.79526E-03 -0.99378E-03 1800 0.145E-01 0.137E-01
Total vdW correction in eV: 227.6156372
DAV: 6 -0.245927275890E+04 0.15075E-04 -0.18304E-03 2043 0.709E-02 0.945E-02
Total vdW correction in eV: 227.6156709
DAV: 7 -0.245927258117E+04 0.17773E-03 -0.41976E-04 1782 0.361E-02 0.423E-02
Total vdW correction in eV: 227.6157833
DAV: 8 -0.245927255723E+04 0.23938E-04 -0.19726E-04 1854 0.175E-02 0.211E-02
Total vdW correction in eV: 227.6157406
DAV: 9 -0.245927255148E+04 0.57491E-05 -0.27993E-05 1566 0.892E-03
Total vdW correction in eV: 227.6158975
Total vdW correction in eV: 227.6157730
233 F= -.24592726E+04 E0= -.24592541E+04 d E =-.938896E-01
curvature: -8.42 expect dE=-0.371E+01 dE for cont linesearch -0.280E-04
trial: gam= 1.00884 g(F)= 0.440E+00 g(S)= 0.000E+00 ort =-0.751E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.177E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.6417850
DAV: 1 -0.245919455205E+04 0.78005E-01 -0.11333E+02 1737 0.127E+01 0.240E+00
Total vdW correction in eV: 227.6475113
DAV: 2 -0.245936633697E+04 -0.17178E+00 -0.21333E+00 1872 0.156E+00 0.156E+00
Total vdW correction in eV: 227.6483895
DAV: 3 -0.245935989705E+04 0.64399E-02 -0.59733E-02 1881 0.361E-01 0.108E+00
Total vdW correction in eV: 227.6505019
DAV: 4 -0.245938218409E+04 -0.22287E-01 -0.15116E-01 2061 0.342E-01 0.164E+00
Total vdW correction in eV: 227.6498692
DAV: 5 -0.245935344799E+04 0.28736E-01 -0.11990E-01 1863 0.296E-01 0.257E-01
Total vdW correction in eV: 227.6463096
DAV: 6 -0.245935405681E+04 -0.60881E-03 -0.69789E-03 1827 0.130E-01 0.169E-01
Total vdW correction in eV: 227.6465925
DAV: 7 -0.245935361170E+04 0.44511E-03 -0.15200E-03 1800 0.649E-02 0.751E-02
Total vdW correction in eV: 227.6460741
DAV: 8 -0.245935352167E+04 0.90026E-04 -0.52489E-04 1836 0.293E-02 0.396E-02
Total vdW correction in eV: 227.6455728
DAV: 9 -0.245935350356E+04 0.18119E-04 -0.92128E-05 1971 0.145E-02 0.148E-02
Total vdW correction in eV: 227.6453752
DAV: 10 -0.245935349956E+04 0.39923E-05 -0.31906E-05 1638 0.787E-03
Total vdW correction in eV: 227.6449337
Total vdW correction in eV: 227.6453249
234 F= -.24593535E+04 E0= -.24593355E+04 d E =-.809481E-01
trial-energy change: -0.080948 1 .order -0.080929 -0.124705 -0.037153
step: 0.4105(harm= 0.4105) dis= 0.04078 next Energy= -2459.361364 (dE=-0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.6557840
DAV: 1 -0.245933280494E+04 0.20699E-01 -0.20412E+01 1737 0.537E+00 0.101E+00
Total vdW correction in eV: 227.6581724
DAV: 2 -0.245936388504E+04 -0.31080E-01 -0.38243E-01 1836 0.659E-01 0.662E-01
Total vdW correction in eV: 227.6577004
DAV: 3 -0.245936269897E+04 0.11861E-02 -0.10792E-02 1836 0.155E-01 0.466E-01
Total vdW correction in eV: 227.6586216
DAV: 4 -0.245936628014E+04 -0.35812E-02 -0.10238E-02 2016 0.146E-01 0.674E-01
Total vdW correction in eV: 227.6578895
DAV: 5 -0.245936126334E+04 0.50168E-02 -0.68235E-03 1773 0.123E-01 0.946E-02
Total vdW correction in eV: 227.6569290
DAV: 6 -0.245936130368E+04 -0.40342E-04 -0.12265E-03 1818 0.529E-02 0.691E-02
Total vdW correction in eV: 227.6570856
DAV: 7 -0.245936122291E+04 0.80775E-04 -0.24835E-04 1845 0.267E-02 0.318E-02
Total vdW correction in eV: 227.6569223
DAV: 8 -0.245936120608E+04 0.16823E-04 -0.89792E-05 1854 0.120E-02 0.167E-02
Total vdW correction in eV: 227.6566953
DAV: 9 -0.245936120206E+04 0.40258E-05 -0.14000E-05 1359 0.614E-03
Total vdW correction in eV: 227.6562496
Total vdW correction in eV: 227.6565802
235 F= -.24593612E+04 E0= -.24593434E+04 d E =-.886506E-01
curvature: -8.40 expect dE=-0.352E+01 dE for cont linesearch -0.433E-05
trial: gam= 0.92642 g(F)= 0.419E+00 g(S)= 0.000E+00 ort =-0.302E-02 (trialstep = 0.313E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.6854965
DAV: 1 -0.245927739936E+04 0.83807E-01 -0.11686E+02 1728 0.128E+01 0.249E+00
Total vdW correction in eV: 227.6880599
DAV: 2 -0.245948032995E+04 -0.20293E+00 -0.23619E+00 1890 0.163E+00 0.229E+00
Total vdW correction in eV: 227.6895187
DAV: 3 -0.245947397054E+04 0.63594E-02 -0.43568E-01 1953 0.588E-01 0.190E+00
Total vdW correction in eV: 227.6891075
DAV: 4 -0.245943699240E+04 0.36978E-01 -0.70745E-02 1854 0.357E-01 0.810E-01
Total vdW correction in eV: 227.6836610
DAV: 5 -0.245943970704E+04 -0.27146E-02 -0.25058E-02 1926 0.298E-01 0.516E-01
Total vdW correction in eV: 227.6857912
DAV: 6 -0.245943669345E+04 0.30136E-02 -0.97650E-03 1890 0.192E-01 0.224E-01
Total vdW correction in eV: 227.6838270
DAV: 7 -0.245943588040E+04 0.81304E-03 -0.24473E-03 1809 0.718E-02 0.861E-02
Total vdW correction in eV: 227.6834039
DAV: 8 -0.245943577703E+04 0.10337E-03 -0.69374E-04 2007 0.372E-02 0.433E-02
Total vdW correction in eV: 227.6832348
DAV: 9 -0.245943575466E+04 0.22370E-04 -0.12313E-04 1845 0.160E-02 0.193E-02
Total vdW correction in eV: 227.6831601
DAV: 10 -0.245943574874E+04 0.59289E-05 -0.47564E-05 1890 0.924E-03
Total vdW correction in eV: 227.6833750
Total vdW correction in eV: 227.6832216
236 F= -.24594357E+04 E0= -.24594190E+04 d E =-.745467E-01
trial-energy change: -0.074547 1 .order -0.075233 -0.130196 -0.020271
step: 0.3731(harm= 0.3704) dis= 0.03406 next Energy= -2459.437700 (dE=-0.765E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.6885855
DAV: 1 -0.245943166045E+04 0.40942E-02 -0.43541E+00 1728 0.248E+00 0.476E-01
Total vdW correction in eV: 227.6891020
DAV: 2 -0.245943934912E+04 -0.76887E-02 -0.82406E-02 1809 0.315E-01 0.437E-01
Total vdW correction in eV: 227.6885695
DAV: 3 -0.245943915962E+04 0.18949E-03 -0.53149E-03 1809 0.113E-01 0.385E-01
Total vdW correction in eV: 227.6886962
DAV: 4 -0.245943765459E+04 0.15050E-02 -0.17018E-03 1782 0.719E-02 0.157E-01
Total vdW correction in eV: 227.6879678
DAV: 5 -0.245943766212E+04 -0.75296E-05 -0.97271E-04 1836 0.584E-02 0.940E-02
Total vdW correction in eV: 227.6883042
DAV: 6 -0.245943753222E+04 0.12991E-03 -0.34763E-04 1818 0.360E-02 0.297E-02
Total vdW correction in eV: 227.6881443
DAV: 7 -0.245943750752E+04 0.24700E-04 -0.86225E-05 1764 0.129E-02 0.154E-02
Total vdW correction in eV: 227.6881291
DAV: 8 -0.245943750414E+04 0.33751E-05 -0.19779E-05 1530 0.613E-03
Total vdW correction in eV: 227.6880587
Total vdW correction in eV: 227.6880857
237 F= -.24594375E+04 E0= -.24594210E+04 d E =-.763021E-01
curvature: -6.93 expect dE=-0.332E+01 dE for cont linesearch -0.779E-05
trial: gam= 1.15287 g(F)= 0.480E+00 g(S)= 0.000E+00 ort =-0.419E-02 (trialstep = 0.239E+00)
search vector abs. value= 0.212E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7120852
DAV: 1 -0.245938767030E+04 0.49837E-01 -0.93108E+01 1728 0.115E+01 0.219E+00
Total vdW correction in eV: 227.7155911
DAV: 2 -0.245954170930E+04 -0.15404E+00 -0.17412E+00 1872 0.143E+00 0.177E+00
Total vdW correction in eV: 227.7224168
DAV: 3 -0.245954874743E+04 -0.70381E-02 -0.22912E-01 1953 0.482E-01 0.189E+00
Total vdW correction in eV: 227.7202435
DAV: 4 -0.245951604047E+04 0.32707E-01 -0.14277E-01 1881 0.344E-01 0.755E-01
Total vdW correction in eV: 227.7165517
DAV: 5 -0.245951568099E+04 0.35948E-03 -0.25430E-02 1872 0.223E-01 0.213E-01
Total vdW correction in eV: 227.7160355
DAV: 6 -0.245951546190E+04 0.21910E-03 -0.41862E-03 1998 0.110E-01 0.139E-01
Total vdW correction in eV: 227.7167251
DAV: 7 -0.245951514457E+04 0.31732E-03 -0.11383E-03 1800 0.565E-02 0.649E-02
Total vdW correction in eV: 227.7165663
DAV: 8 -0.245951509242E+04 0.52148E-04 -0.40616E-04 1836 0.257E-02 0.322E-02
Total vdW correction in eV: 227.7165650
DAV: 9 -0.245951508129E+04 0.11137E-04 -0.73581E-05 1989 0.125E-02 0.124E-02
Total vdW correction in eV: 227.7166005
DAV: 10 -0.245951507993E+04 0.13612E-05 -0.21436E-05 1476 0.613E-03
Total vdW correction in eV: 227.7167241
Total vdW correction in eV: 227.7166290
238 F= -.24595151E+04 E0= -.24594978E+04 d E =-.775758E-01
trial-energy change: -0.077576 1 .order -0.077569 -0.113501 -0.041636
step: 0.3774(harm= 0.3774) dis= 0.03934 next Energy= -2459.527134 (dE=-0.896E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7299025
DAV: 1 -0.245948447032E+04 0.30611E-01 -0.31263E+01 1728 0.664E+00 0.126E+00
Total vdW correction in eV: 227.7320088
DAV: 2 -0.245953623429E+04 -0.51764E-01 -0.58236E-01 1845 0.827E-01 0.104E+00
Total vdW correction in eV: 227.7351742
DAV: 3 -0.245953928349E+04 -0.30492E-02 -0.41312E-02 1899 0.280E-01 0.111E+00
Total vdW correction in eV: 227.7335154
DAV: 4 -0.245952746006E+04 0.11823E-01 -0.19600E-02 1827 0.199E-01 0.421E-01
Total vdW correction in eV: 227.7319728
DAV: 5 -0.245952728829E+04 0.17176E-03 -0.84963E-03 1836 0.133E-01 0.146E-01
Total vdW correction in eV: 227.7316293
DAV: 6 -0.245952705638E+04 0.23192E-03 -0.14496E-03 2016 0.686E-02 0.788E-02
Total vdW correction in eV: 227.7321012
DAV: 7 -0.245952693752E+04 0.11885E-03 -0.44148E-04 1800 0.330E-02 0.367E-02
Total vdW correction in eV: 227.7320811
DAV: 8 -0.245952692534E+04 0.12182E-04 -0.14502E-04 1908 0.148E-02 0.188E-02
Total vdW correction in eV: 227.7320924
DAV: 9 -0.245952692105E+04 0.42928E-05 -0.20989E-05 1458 0.719E-03
Total vdW correction in eV: 227.7321807
Total vdW correction in eV: 227.7321132
239 F= -.24595269E+04 E0= -.24595092E+04 d E =-.894169E-01
curvature: -8.43 expect dE=-0.378E+01 dE for cont linesearch -0.483E-05
trial: gam= 0.92282 g(F)= 0.448E+00 g(S)= 0.000E+00 ort =-0.349E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.185E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7554957
DAV: 1 -0.245946578133E+04 0.61144E-01 -0.10181E+02 1728 0.120E+01 0.227E+00
Total vdW correction in eV: 227.7581778
DAV: 2 -0.245962203414E+04 -0.15625E+00 -0.19087E+00 1872 0.148E+00 0.156E+00
Total vdW correction in eV: 227.7621841
DAV: 3 -0.245963935566E+04 -0.17322E-01 -0.20941E-01 1935 0.431E-01 0.184E+00
Total vdW correction in eV: 227.7610486
DAV: 4 -0.245961122019E+04 0.28135E-01 -0.18597E-01 1899 0.347E-01 0.897E-01
Total vdW correction in eV: 227.7569057
DAV: 5 -0.245960840246E+04 0.28177E-02 -0.23666E-02 1818 0.230E-01 0.256E-01
Total vdW correction in eV: 227.7558791
DAV: 6 -0.245960786218E+04 0.54028E-03 -0.47479E-03 2016 0.124E-01 0.153E-01
Total vdW correction in eV: 227.7562419
DAV: 7 -0.245960751353E+04 0.34865E-03 -0.14905E-03 1791 0.602E-02 0.686E-02
Total vdW correction in eV: 227.7557153
DAV: 8 -0.245960746086E+04 0.52671E-04 -0.47394E-04 1845 0.278E-02 0.346E-02
Total vdW correction in eV: 227.7554584
DAV: 9 -0.245960744935E+04 0.11509E-04 -0.77983E-05 1980 0.133E-02 0.154E-02
Total vdW correction in eV: 227.7552625
DAV: 10 -0.245960744800E+04 0.13521E-05 -0.26879E-05 1557 0.681E-03
Total vdW correction in eV: 227.7548284
Total vdW correction in eV: 227.7552014
240 F= -.24596074E+04 E0= -.24595892E+04 d E =-.805270E-01
trial-energy change: -0.080527 1 .order -0.080489 -0.118697 -0.042281
step: 0.4141(harm= 0.4141) dis= 0.03951 next Energy= -2459.619107 (dE=-0.922E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7675176
DAV: 1 -0.245957576337E+04 0.31686E-01 -0.31173E+01 1728 0.663E+00 0.125E+00
Total vdW correction in eV: 227.7690034
DAV: 2 -0.245962373715E+04 -0.47974E-01 -0.58213E-01 1818 0.818E-01 0.864E-01
Total vdW correction in eV: 227.7703943
DAV: 3 -0.245962918192E+04 -0.54448E-02 -0.30567E-02 1881 0.240E-01 0.101E+00
Total vdW correction in eV: 227.7692016
DAV: 4 -0.245962040987E+04 0.87721E-02 -0.19972E-02 1863 0.192E-01 0.491E-01
Total vdW correction in eV: 227.7675243
DAV: 5 -0.245961924036E+04 0.11695E-02 -0.72393E-03 1782 0.130E-01 0.146E-01
Total vdW correction in eV: 227.7669433
DAV: 6 -0.245961903755E+04 0.20281E-03 -0.14739E-03 2007 0.699E-02 0.839E-02
Total vdW correction in eV: 227.7671889
DAV: 7 -0.245961891975E+04 0.11780E-03 -0.45938E-04 1791 0.333E-02 0.378E-02
Total vdW correction in eV: 227.7669597
DAV: 8 -0.245961890489E+04 0.14869E-04 -0.15158E-04 1854 0.154E-02 0.195E-02
Total vdW correction in eV: 227.7668078
DAV: 9 -0.245961890066E+04 0.42261E-05 -0.21370E-05 1467 0.742E-03
Total vdW correction in eV: 227.7663062
Total vdW correction in eV: 227.7666747
241 F= -.24596189E+04 E0= -.24596004E+04 d E =-.919796E-01
curvature: -8.61 expect dE=-0.358E+01 dE for cont linesearch -0.580E-05
trial: gam= 0.93270 g(F)= 0.415E+00 g(S)= 0.000E+00 ort =-0.353E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.165E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7905017
DAV: 1 -0.245954264483E+04 0.76260E-01 -0.11147E+02 1728 0.125E+01 0.237E+00
Total vdW correction in eV: 227.7885085
DAV: 2 -0.245971067662E+04 -0.16803E+00 -0.20972E+00 1881 0.155E+00 0.158E+00
Total vdW correction in eV: 227.7868159
DAV: 3 -0.245970841923E+04 0.22574E-02 -0.60967E-02 1890 0.384E-01 0.123E+00
Total vdW correction in eV: 227.7882354
DAV: 4 -0.245971767505E+04 -0.92558E-02 -0.88479E-02 1971 0.341E-01 0.144E+00
Total vdW correction in eV: 227.7845405
DAV: 5 -0.245969758263E+04 0.20092E-01 -0.61838E-02 1863 0.273E-01 0.228E-01
Total vdW correction in eV: 227.7824582
DAV: 6 -0.245969804712E+04 -0.46449E-03 -0.66249E-03 1881 0.111E-01 0.131E-01
Total vdW correction in eV: 227.7822263
DAV: 7 -0.245969784759E+04 0.19953E-03 -0.91654E-04 1944 0.512E-02 0.756E-02
Total vdW correction in eV: 227.7824224
DAV: 8 -0.245969776057E+04 0.87019E-04 -0.38460E-04 1809 0.279E-02 0.390E-02
Total vdW correction in eV: 227.7819591
DAV: 9 -0.245969774282E+04 0.17755E-04 -0.10153E-04 1935 0.143E-02 0.154E-02
Total vdW correction in eV: 227.7818497
DAV: 10 -0.245969773878E+04 0.40369E-05 -0.30139E-05 1593 0.716E-03
Total vdW correction in eV: 227.7816627
Total vdW correction in eV: 227.7818285
242 F= -.24596977E+04 E0= -.24596794E+04 d E =-.788381E-01
trial-energy change: -0.078838 1 .order -0.079022 -0.122045 -0.036000
step: 0.4200(harm= 0.4200) dis= 0.03931 next Energy= -2459.705453 (dE=-0.866E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.7913362
DAV: 1 -0.245967844552E+04 0.19297E-01 -0.19516E+01 1728 0.525E+00 0.984E-01
Total vdW correction in eV: 227.7906938
DAV: 2 -0.245970799297E+04 -0.29547E-01 -0.36475E-01 1818 0.646E-01 0.659E-01
Total vdW correction in eV: 227.7891163
DAV: 3 -0.245970767874E+04 0.31422E-03 -0.10829E-02 1845 0.163E-01 0.529E-01
Total vdW correction in eV: 227.7896344
DAV: 4 -0.245970880830E+04 -0.11296E-02 -0.86949E-03 1935 0.143E-01 0.577E-01
Total vdW correction in eV: 227.7878921
DAV: 5 -0.245970535434E+04 0.34540E-02 -0.54360E-03 1764 0.112E-01 0.804E-02
Total vdW correction in eV: 227.7875069
DAV: 6 -0.245970542218E+04 -0.67840E-04 -0.10948E-03 1908 0.468E-02 0.588E-02
Total vdW correction in eV: 227.7874168
DAV: 7 -0.245970537695E+04 0.45233E-04 -0.16753E-04 1944 0.221E-02 0.320E-02
Total vdW correction in eV: 227.7875524
DAV: 8 -0.245970536010E+04 0.16851E-04 -0.75832E-05 1800 0.118E-02 0.161E-02
Total vdW correction in eV: 227.7873795
DAV: 9 -0.245970535654E+04 0.35601E-05 -0.15265E-05 1341 0.592E-03
Total vdW correction in eV: 227.7871909
Total vdW correction in eV: 227.7873192
243 F= -.24597054E+04 E0= -.24596871E+04 d E =-.864559E-01
curvature: -8.42 expect dE=-0.357E+01 dE for cont linesearch -0.638E-06
trial: gam= 1.00904 g(F)= 0.424E+00 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.172E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.8140130
DAV: 1 -0.245961057336E+04 0.94787E-01 -0.12625E+02 1728 0.133E+01 0.254E+00
Total vdW correction in eV: 227.8167501
DAV: 2 -0.245980980654E+04 -0.19923E+00 -0.23733E+00 1899 0.166E+00 0.187E+00
Total vdW correction in eV: 227.8234520
DAV: 3 -0.245983528188E+04 -0.25475E-01 -0.58341E-01 1998 0.526E-01 0.228E+00
Total vdW correction in eV: 227.8222213
DAV: 4 -0.245978665384E+04 0.48628E-01 -0.46906E-01 1881 0.401E-01 0.912E-01
Total vdW correction in eV: 227.8160845
DAV: 5 -0.245978584223E+04 0.81161E-03 -0.33736E-02 1863 0.252E-01 0.212E-01
Total vdW correction in eV: 227.8159056
DAV: 6 -0.245978591624E+04 -0.74013E-04 -0.55436E-03 2016 0.119E-01 0.164E-01
Total vdW correction in eV: 227.8167753
DAV: 7 -0.245978553519E+04 0.38105E-03 -0.13454E-03 1818 0.637E-02 0.780E-02
Total vdW correction in eV: 227.8165973
DAV: 8 -0.245978544825E+04 0.86938E-04 -0.50528E-04 1818 0.297E-02 0.379E-02
Total vdW correction in eV: 227.8166488
DAV: 9 -0.245978543362E+04 0.14630E-04 -0.10472E-04 1944 0.144E-02 0.152E-02
Total vdW correction in eV: 227.8167529
DAV: 10 -0.245978543159E+04 0.20330E-05 -0.29610E-05 1638 0.718E-03
Total vdW correction in eV: 227.8170856
Total vdW correction in eV: 227.8168169
244 F= -.24597854E+04 E0= -.24597668E+04 d E =-.800751E-01
trial-energy change: -0.080075 1 .order -0.079708 -0.130699 -0.028717
step: 0.3916(harm= 0.3939) dis= 0.03863 next Energy= -2459.789374 (dE=-0.840E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.8238205
DAV: 1 -0.245977640371E+04 0.90299E-02 -0.94850E+00 1728 0.366E+00 0.689E-01
Total vdW correction in eV: 227.8247842
DAV: 2 -0.245979147842E+04 -0.15075E-01 -0.17706E-01 1800 0.453E-01 0.514E-01
Total vdW correction in eV: 227.8258128
DAV: 3 -0.245979359929E+04 -0.21209E-02 -0.97328E-03 1908 0.145E-01 0.625E-01
Total vdW correction in eV: 227.8249432
DAV: 4 -0.245978964154E+04 0.39577E-02 -0.50121E-03 1809 0.111E-01 0.237E-01
Total vdW correction in eV: 227.8241960
DAV: 5 -0.245978947292E+04 0.16862E-03 -0.25455E-03 1755 0.719E-02 0.736E-02
Total vdW correction in eV: 227.8240971
DAV: 6 -0.245978943228E+04 0.40636E-04 -0.42075E-04 2007 0.360E-02 0.463E-02
Total vdW correction in eV: 227.8244400
DAV: 7 -0.245978939339E+04 0.38894E-04 -0.12604E-04 1818 0.184E-02 0.205E-02
Total vdW correction in eV: 227.8244617
DAV: 8 -0.245978938911E+04 0.42841E-05 -0.46706E-05 1854 0.845E-03
Total vdW correction in eV: 227.8245562
Total vdW correction in eV: 227.8244894
245 F= -.24597894E+04 E0= -.24597707E+04 d E =-.840326E-01
curvature: -7.98 expect dE=-0.372E+01 dE for cont linesearch -0.199E-06
trial: gam= 1.11339 g(F)= 0.466E+00 g(S)= 0.000E+00 ort = 0.656E-03 (trialstep = 0.256E+00)
search vector abs. value= 0.218E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.8544310
DAV: 1 -0.245971704755E+04 0.72346E-01 -0.11055E+02 1728 0.125E+01 0.238E+00
Total vdW correction in eV: 227.8582966
DAV: 2 -0.245988726382E+04 -0.17022E+00 -0.20785E+00 1872 0.155E+00 0.170E+00
Total vdW correction in eV: 227.8585535
DAV: 3 -0.245990499910E+04 -0.17735E-01 -0.85507E-02 1953 0.497E-01 0.176E+00
Total vdW correction in eV: 227.8617908
DAV: 4 -0.245987159341E+04 0.33406E-01 -0.37766E-02 1863 0.359E-01 0.855E-01
Total vdW correction in eV: 227.8556064
DAV: 5 -0.245987261531E+04 -0.10219E-02 -0.24692E-02 1863 0.268E-01 0.487E-01
Total vdW correction in eV: 227.8575160
DAV: 6 -0.245986976215E+04 0.28532E-02 -0.71828E-03 1935 0.173E-01 0.160E-01
Total vdW correction in eV: 227.8559617
DAV: 7 -0.245986915939E+04 0.60277E-03 -0.19326E-03 1755 0.659E-02 0.761E-02
Total vdW correction in eV: 227.8558334
DAV: 8 -0.245986909690E+04 0.62487E-04 -0.60140E-04 2016 0.331E-02 0.392E-02
Total vdW correction in eV: 227.8557013
DAV: 9 -0.245986908045E+04 0.16453E-04 -0.98119E-05 1926 0.148E-02 0.160E-02
Total vdW correction in eV: 227.8556956
DAV: 10 -0.245986907820E+04 0.22481E-05 -0.32132E-05 1692 0.728E-03
Total vdW correction in eV: 227.8559954
Total vdW correction in eV: 227.8557786
246 F= -.24598691E+04 E0= -.24598505E+04 d E =-.796891E-01
trial-energy change: -0.079689 1 .order -0.079961 -0.119475 -0.040447
step: 0.3912(harm= 0.3870) dis= 0.04474 next Energy= -2459.879726 (dE=-0.903E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.8709656
DAV: 1 -0.245983704347E+04 0.32037E-01 -0.30876E+01 1728 0.660E+00 0.125E+00
Total vdW correction in eV: 227.8732089
DAV: 2 -0.245988474207E+04 -0.47699E-01 -0.57768E-01 1809 0.820E-01 0.897E-01
Total vdW correction in eV: 227.8724586
DAV: 3 -0.245989015740E+04 -0.54153E-02 -0.22544E-02 1926 0.263E-01 0.985E-01
Total vdW correction in eV: 227.8738547
DAV: 4 -0.245988046922E+04 0.96882E-02 -0.10977E-02 1827 0.193E-01 0.468E-01
Total vdW correction in eV: 227.8708803
DAV: 5 -0.245988022639E+04 0.24283E-03 -0.69758E-03 1773 0.146E-01 0.250E-01
Total vdW correction in eV: 227.8717629
DAV: 6 -0.245987938120E+04 0.84519E-03 -0.20605E-03 1899 0.922E-02 0.797E-02
Total vdW correction in eV: 227.8712585
DAV: 7 -0.245987921317E+04 0.16802E-03 -0.57286E-04 1755 0.347E-02 0.399E-02
Total vdW correction in eV: 227.8713093
DAV: 8 -0.245987919608E+04 0.17091E-04 -0.16204E-04 2016 0.167E-02 0.206E-02
Total vdW correction in eV: 227.8712515
DAV: 9 -0.245987919117E+04 0.49083E-05 -0.22514E-05 1377 0.752E-03
Total vdW correction in eV: 227.8713743
Total vdW correction in eV: 227.8712580
247 F= -.24598792E+04 E0= -.24598607E+04 d E =-.898021E-01
curvature: -9.04 expect dE=-0.455E+01 dE for cont linesearch -0.218E-04
trial: gam= 1.08150 g(F)= 0.503E+00 g(S)= 0.000E+00 ort =-0.726E-02 (trialstep = 0.237E+00)
search vector abs. value= 0.260E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.9052358
DAV: 1 -0.245980940436E+04 0.69792E-01 -0.11322E+02 1728 0.126E+01 0.238E+00
Total vdW correction in eV: 227.9066025
DAV: 2 -0.245997954830E+04 -0.17014E+00 -0.20887E+00 1854 0.155E+00 0.164E+00
Total vdW correction in eV: 227.9105257
DAV: 3 -0.245999766417E+04 -0.18116E-01 -0.25290E-01 1980 0.447E-01 0.191E+00
Total vdW correction in eV: 227.9094475
DAV: 4 -0.245996873645E+04 0.28928E-01 -0.23900E-01 1908 0.362E-01 0.968E-01
Total vdW correction in eV: 227.9062403
DAV: 5 -0.245996519285E+04 0.35436E-02 -0.25264E-02 1818 0.239E-01 0.262E-01
Total vdW correction in eV: 227.9048466
DAV: 6 -0.245996473290E+04 0.45996E-03 -0.51501E-03 1989 0.129E-01 0.164E-01
Total vdW correction in eV: 227.9049010
DAV: 7 -0.245996433696E+04 0.39593E-03 -0.15741E-03 1791 0.637E-02 0.738E-02
Total vdW correction in eV: 227.9042738
DAV: 8 -0.245996426620E+04 0.70766E-04 -0.54435E-04 1845 0.297E-02 0.359E-02
Total vdW correction in eV: 227.9040453
DAV: 9 -0.245996425064E+04 0.15560E-04 -0.86502E-05 2025 0.139E-02 0.163E-02
Total vdW correction in eV: 227.9038269
DAV: 10 -0.245996424690E+04 0.37381E-05 -0.30459E-05 1611 0.721E-03
Total vdW correction in eV: 227.9034555
Total vdW correction in eV: 227.9037799
248 F= -.24599642E+04 E0= -.24599453E+04 d E =-.850557E-01
trial-energy change: -0.085056 1 .order -0.085151 -0.117521 -0.052780
step: 0.4310(harm= 0.4310) dis= 0.05571 next Energy= -2459.985856 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.9303036
DAV: 1 -0.245988304851E+04 0.81202E-01 -0.75237E+01 1728 0.103E+01 0.193E+00
Total vdW correction in eV: 227.9312480
DAV: 2 -0.245999593930E+04 -0.11289E+00 -0.13846E+00 1845 0.126E+00 0.133E+00
Total vdW correction in eV: 227.9336927
DAV: 3 -0.246000798523E+04 -0.12046E-01 -0.97345E-02 1944 0.364E-01 0.155E+00
Total vdW correction in eV: 227.9324177
DAV: 4 -0.245998899274E+04 0.18992E-01 -0.79221E-02 1890 0.297E-01 0.791E-01
Total vdW correction in eV: 227.9300706
DAV: 5 -0.245998638797E+04 0.26048E-02 -0.16659E-02 1800 0.197E-01 0.222E-01
Total vdW correction in eV: 227.9289438
DAV: 6 -0.245998597739E+04 0.41058E-03 -0.34728E-03 1989 0.108E-01 0.133E-01
Total vdW correction in eV: 227.9289859
DAV: 7 -0.245998570366E+04 0.27373E-03 -0.10703E-03 1800 0.518E-02 0.598E-02
Total vdW correction in eV: 227.9285162
DAV: 8 -0.245998565897E+04 0.44686E-04 -0.37020E-04 1845 0.242E-02 0.294E-02
Total vdW correction in eV: 227.9283239
DAV: 9 -0.245998564793E+04 0.11042E-04 -0.56765E-05 1980 0.114E-02 0.130E-02
Total vdW correction in eV: 227.9281347
DAV: 10 -0.245998564507E+04 0.28592E-05 -0.19204E-05 1323 0.592E-03
Total vdW correction in eV: 227.9277853
Total vdW correction in eV: 227.9280848
249 F= -.24599856E+04 E0= -.24599662E+04 d E =-.106454E+00
curvature: -11.34 expect dE=-0.560E+01 dE for cont linesearch -0.275E-06
trial: gam= 0.93512 g(F)= 0.494E+00 g(S)= 0.000E+00 ort = 0.794E-03 (trialstep = 0.276E+00)
search vector abs. value= 0.233E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.9628786
DAV: 1 -0.245989012484E+04 0.95523E-01 -0.13723E+02 1728 0.139E+01 0.265E+00
Total vdW correction in eV: 227.9666480
DAV: 2 -0.246011140919E+04 -0.22128E+00 -0.25483E+00 1854 0.173E+00 0.209E+00
Total vdW correction in eV: 227.9749875
DAV: 3 -0.246012866171E+04 -0.17253E-01 -0.73484E-01 1998 0.577E-01 0.237E+00
Total vdW correction in eV: 227.9731993
DAV: 4 -0.246007768292E+04 0.50979E-01 -0.51236E-01 1899 0.417E-01 0.943E-01
Total vdW correction in eV: 227.9687530
DAV: 5 -0.246007806094E+04 -0.37802E-03 -0.37123E-02 1809 0.275E-01 0.277E-01
Total vdW correction in eV: 227.9679075
DAV: 6 -0.246007753412E+04 0.52683E-03 -0.65598E-03 2007 0.141E-01 0.174E-01
Total vdW correction in eV: 227.9685031
DAV: 7 -0.246007703015E+04 0.50397E-03 -0.18324E-03 1800 0.706E-02 0.786E-02
Total vdW correction in eV: 227.9682219
DAV: 8 -0.246007696060E+04 0.69551E-04 -0.61189E-04 1863 0.314E-02 0.393E-02
Total vdW correction in eV: 227.9682736
DAV: 9 -0.246007694340E+04 0.17199E-04 -0.10684E-04 1971 0.151E-02 0.150E-02
Total vdW correction in eV: 227.9683589
DAV: 10 -0.246007694135E+04 0.20453E-05 -0.31737E-05 1746 0.733E-03
Total vdW correction in eV: 227.9687350
Total vdW correction in eV: 227.9684205
250 F= -.24600769E+04 E0= -.24600570E+04 d E =-.912963E-01
trial-energy change: -0.091296 1 .order -0.091407 -0.136552 -0.046262
step: 0.4177(harm= 0.4177) dis= 0.05330 next Energy= -2460.088904 (dE=-0.103E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 227.9854801
DAV: 1 -0.246004012191E+04 0.36821E-01 -0.36039E+01 1728 0.713E+00 0.134E+00
Total vdW correction in eV: 227.9879252
DAV: 2 -0.246009830069E+04 -0.58179E-01 -0.66526E-01 1818 0.884E-01 0.108E+00
Total vdW correction in eV: 227.9910730
DAV: 3 -0.246010385589E+04 -0.55552E-02 -0.48853E-02 1935 0.297E-01 0.123E+00
Total vdW correction in eV: 227.9895000
DAV: 4 -0.246008931168E+04 0.14544E-01 -0.25705E-02 1827 0.215E-01 0.460E-01
Total vdW correction in eV: 227.9880377
DAV: 5 -0.246008931688E+04 -0.52025E-05 -0.97018E-03 1782 0.145E-01 0.170E-01
Total vdW correction in eV: 227.9876162
DAV: 6 -0.246008895913E+04 0.35775E-03 -0.18006E-03 1980 0.777E-02 0.854E-02
Total vdW correction in eV: 227.9880372
DAV: 7 -0.246008881856E+04 0.14057E-03 -0.53523E-04 1782 0.357E-02 0.395E-02
Total vdW correction in eV: 227.9880511
DAV: 8 -0.246008880398E+04 0.14583E-04 -0.16515E-04 1953 0.160E-02 0.201E-02
Total vdW correction in eV: 227.9881174
DAV: 9 -0.246008879865E+04 0.53261E-05 -0.23963E-05 1467 0.771E-03
Total vdW correction in eV: 227.9884006
Total vdW correction in eV: 227.9881805
251 F= -.24600888E+04 E0= -.24600685E+04 d E =-.103154E+00
curvature: -9.82 expect dE=-0.498E+01 dE for cont linesearch -0.395E-07
trial: gam= 1.03160 g(F)= 0.507E+00 g(S)= 0.000E+00 ort = 0.306E-03 (trialstep = 0.280E+00)
search vector abs. value= 0.253E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.0217062
DAV: 1 -0.245996797333E+04 0.12083E+00 -0.15253E+02 1728 0.147E+01 0.279E+00
Total vdW correction in eV: 228.0232080
DAV: 2 -0.246019726835E+04 -0.22930E+00 -0.28548E+00 1845 0.182E+00 0.193E+00
Total vdW correction in eV: 228.0233641
DAV: 3 -0.246021551733E+04 -0.18249E-01 -0.94897E-02 1953 0.543E-01 0.191E+00
Total vdW correction in eV: 228.0271963
DAV: 4 -0.246018275341E+04 0.32764E-01 -0.50898E-02 1908 0.414E-01 0.114E+00
Total vdW correction in eV: 228.0205317
DAV: 5 -0.246017986832E+04 0.28851E-02 -0.35346E-02 1836 0.301E-01 0.512E-01
Total vdW correction in eV: 228.0219863
DAV: 6 -0.246017725055E+04 0.26178E-02 -0.82753E-03 1908 0.187E-01 0.197E-01
Total vdW correction in eV: 228.0202904
DAV: 7 -0.246017638070E+04 0.86984E-03 -0.25730E-03 1755 0.807E-02 0.917E-02
Total vdW correction in eV: 228.0200538
DAV: 8 -0.246017629119E+04 0.89510E-04 -0.89107E-04 2025 0.393E-02 0.458E-02
Total vdW correction in eV: 228.0199123
DAV: 9 -0.246017626672E+04 0.24476E-04 -0.13331E-04 1908 0.174E-02 0.191E-02
Total vdW correction in eV: 228.0198823
DAV: 10 -0.246017626332E+04 0.33992E-05 -0.47712E-05 1935 0.869E-03
Total vdW correction in eV: 228.0201841
Total vdW correction in eV: 228.0199507
252 F= -.24601763E+04 E0= -.24601560E+04 d E =-.874647E-01
trial-energy change: -0.087465 1 .order -0.088246 -0.142315 -0.034176
step: 0.3744(harm= 0.3689) dis= 0.05207 next Energy= -2460.181966 (dE=-0.932E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.0306738
DAV: 1 -0.246015813997E+04 0.18127E-01 -0.17164E+01 1728 0.492E+00 0.927E-01
Total vdW correction in eV: 228.0315675
DAV: 2 -0.246018428313E+04 -0.26143E-01 -0.32025E-01 1800 0.610E-01 0.648E-01
Total vdW correction in eV: 228.0305668
DAV: 3 -0.246018648163E+04 -0.21985E-02 -0.10504E-02 1863 0.182E-01 0.689E-01
Total vdW correction in eV: 228.0314901
DAV: 4 -0.246018265406E+04 0.38276E-02 -0.58067E-03 1845 0.141E-01 0.396E-01
Total vdW correction in eV: 228.0297282
DAV: 5 -0.246018184427E+04 0.80979E-03 -0.38822E-03 1755 0.105E-01 0.155E-01
Total vdW correction in eV: 228.0301544
DAV: 6 -0.246018154821E+04 0.29606E-03 -0.96146E-04 1845 0.627E-02 0.624E-02
Total vdW correction in eV: 228.0298344
DAV: 7 -0.246018146287E+04 0.85334E-04 -0.29567E-04 1764 0.263E-02 0.301E-02
Total vdW correction in eV: 228.0299024
DAV: 8 -0.246018145262E+04 0.10250E-04 -0.97919E-05 1989 0.126E-02 0.153E-02
Total vdW correction in eV: 228.0298594
DAV: 9 -0.246018144968E+04 0.29447E-05 -0.11622E-05 1269 0.551E-03
Total vdW correction in eV: 228.0299027
Total vdW correction in eV: 228.0298499
253 F= -.24601814E+04 E0= -.24601611E+04 d E =-.926510E-01
curvature: -9.14 expect dE=-0.502E+01 dE for cont linesearch -0.287E-04
trial: gam= 1.08501 g(F)= 0.549E+00 g(S)= 0.000E+00 ort =-0.891E-02 (trialstep = 0.250E+00)
search vector abs. value= 0.303E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.0625550
DAV: 1 -0.246007864922E+04 0.10280E+00 -0.14401E+02 1728 0.143E+01 0.269E+00
Total vdW correction in eV: 228.0602177
DAV: 2 -0.246029315028E+04 -0.21450E+00 -0.26626E+00 1854 0.174E+00 0.180E+00
Total vdW correction in eV: 228.0634726
DAV: 3 -0.246030336983E+04 -0.10220E-01 -0.19254E-01 1953 0.457E-01 0.181E+00
Total vdW correction in eV: 228.0615568
DAV: 4 -0.246028892948E+04 0.14440E-01 -0.20064E-01 1935 0.391E-01 0.125E+00
Total vdW correction in eV: 228.0589212
DAV: 5 -0.246027798082E+04 0.10949E-01 -0.27755E-02 1809 0.267E-01 0.313E-01
Total vdW correction in eV: 228.0569771
DAV: 6 -0.246027742108E+04 0.55975E-03 -0.66107E-03 1989 0.145E-01 0.191E-01
Total vdW correction in eV: 228.0569378
DAV: 7 -0.246027693630E+04 0.48477E-03 -0.21763E-03 1791 0.750E-02 0.868E-02
Total vdW correction in eV: 228.0561845
DAV: 8 -0.246027684134E+04 0.94968E-04 -0.69842E-04 1845 0.340E-02 0.425E-02
Total vdW correction in eV: 228.0558547
DAV: 9 -0.246027682279E+04 0.18547E-04 -0.11337E-04 2043 0.156E-02 0.205E-02
Total vdW correction in eV: 228.0555737
DAV: 10 -0.246027681825E+04 0.45357E-05 -0.37906E-05 1737 0.807E-03
Total vdW correction in eV: 228.0550850
Total vdW correction in eV: 228.0555017
254 F= -.24602768E+04 E0= -.24602561E+04 d E =-.953686E-01
trial-energy change: -0.095369 1 .order -0.095493 -0.134590 -0.056396
step: 0.4297(harm= 0.4297) dis= 0.06820 next Energy= -2460.297280 (dE=-0.116E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.0777767
DAV: 1 -0.246019413233E+04 0.82690E-01 -0.74913E+01 1728 0.103E+01 0.193E+00
Total vdW correction in eV: 228.0762716
DAV: 2 -0.246030549520E+04 -0.11136E+00 -0.13785E+00 1818 0.125E+00 0.130E+00
Total vdW correction in eV: 228.0774354
DAV: 3 -0.246031020998E+04 -0.47148E-02 -0.52746E-02 1899 0.327E-01 0.128E+00
Total vdW correction in eV: 228.0755263
DAV: 4 -0.246030389221E+04 0.63178E-02 -0.36218E-02 1899 0.283E-01 0.928E-01
Total vdW correction in eV: 228.0739984
DAV: 5 -0.246029718687E+04 0.67053E-02 -0.14177E-02 1782 0.196E-01 0.213E-01
Total vdW correction in eV: 228.0726403
DAV: 6 -0.246029696661E+04 0.22027E-03 -0.34575E-03 1971 0.104E-01 0.137E-01
Total vdW correction in eV: 228.0726783
DAV: 7 -0.246029670195E+04 0.26466E-03 -0.10982E-03 1809 0.536E-02 0.618E-02
Total vdW correction in eV: 228.0721974
DAV: 8 -0.246029665242E+04 0.49522E-04 -0.36312E-04 1827 0.242E-02 0.307E-02
Total vdW correction in eV: 228.0719592
DAV: 9 -0.246029664236E+04 0.10059E-04 -0.57492E-05 1971 0.112E-02 0.141E-02
Total vdW correction in eV: 228.0717453
DAV: 10 -0.246029663990E+04 0.24626E-05 -0.18085E-05 1305 0.581E-03
Total vdW correction in eV: 228.0713170
Total vdW correction in eV: 228.0716759
255 F= -.24602966E+04 E0= -.24602756E+04 d E =-.115190E+00
curvature: -12.06 expect dE=-0.698E+01 dE for cont linesearch -0.477E-05
trial: gam= 0.99514 g(F)= 0.578E+00 g(S)= 0.000E+00 ort =-0.346E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.305E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.1141616
DAV: 1 -0.246014124208E+04 0.15540E+00 -0.18638E+02 1728 0.162E+01 0.308E+00
Total vdW correction in eV: 228.1131256
DAV: 2 -0.246041963826E+04 -0.27840E+00 -0.34829E+00 1872 0.199E+00 0.204E+00
Total vdW correction in eV: 228.1179593
DAV: 3 -0.246041268430E+04 0.69540E-02 -0.10012E-01 1917 0.474E-01 0.153E+00
Total vdW correction in eV: 228.1125947
DAV: 4 -0.246043792281E+04 -0.25239E-01 -0.11608E-01 2025 0.440E-01 0.176E+00
Total vdW correction in eV: 228.1123587
DAV: 5 -0.246040121615E+04 0.36707E-01 -0.46902E-02 1827 0.356E-01 0.418E-01
Total vdW correction in eV: 228.1122863
DAV: 6 -0.246040126998E+04 -0.53834E-04 -0.10743E-02 1872 0.186E-01 0.244E-01
Total vdW correction in eV: 228.1115196
DAV: 7 -0.246040012162E+04 0.11484E-02 -0.32261E-03 1800 0.961E-02 0.112E-01
Total vdW correction in eV: 228.1113317
DAV: 8 -0.246040000159E+04 0.12002E-03 -0.11398E-03 1971 0.438E-02 0.542E-02
Total vdW correction in eV: 228.1113093
DAV: 9 -0.246039996533E+04 0.36262E-04 -0.17035E-04 1890 0.200E-02 0.260E-02
Total vdW correction in eV: 228.1113236
DAV: 10 -0.246039995706E+04 0.82689E-05 -0.56219E-05 1944 0.972E-03
Total vdW correction in eV: 228.1117129
Total vdW correction in eV: 228.1113863
256 F= -.24604000E+04 E0= -.24603790E+04 d E =-.103317E+00
trial-energy change: -0.103317 1 .order -0.104051 -0.162728 -0.045373
step: 0.3986(harm= 0.3925) dis= 0.06610 next Energy= -2460.409168 (dE=-0.113E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.1278638
DAV: 1 -0.246036576705E+04 0.34198E-01 -0.31067E+01 1728 0.662E+00 0.124E+00
Total vdW correction in eV: 228.1283392
DAV: 2 -0.246041221567E+04 -0.46449E-01 -0.57501E-01 1791 0.811E-01 0.827E-01
Total vdW correction in eV: 228.1288179
DAV: 3 -0.246041078179E+04 0.14339E-02 -0.16095E-02 1836 0.193E-01 0.610E-01
Total vdW correction in eV: 228.1263276
DAV: 4 -0.246041565026E+04 -0.48685E-02 -0.92533E-03 1998 0.181E-01 0.799E-01
Total vdW correction in eV: 228.1264384
DAV: 5 -0.246040864438E+04 0.70059E-02 -0.56458E-03 1782 0.153E-01 0.160E-01
Total vdW correction in eV: 228.1265744
DAV: 6 -0.246040851775E+04 0.12663E-03 -0.18562E-03 1827 0.766E-02 0.895E-02
Total vdW correction in eV: 228.1265312
DAV: 7 -0.246040836190E+04 0.15585E-03 -0.52270E-04 1818 0.368E-02 0.400E-02
Total vdW correction in eV: 228.1266341
DAV: 8 -0.246040834398E+04 0.17918E-04 -0.16337E-04 1980 0.159E-02 0.206E-02
Total vdW correction in eV: 228.1266685
DAV: 9 -0.246040833816E+04 0.58239E-05 -0.21276E-05 1404 0.743E-03
Total vdW correction in eV: 228.1268190
Total vdW correction in eV: 228.1266950
257 F= -.24604083E+04 E0= -.24603874E+04 d E =-.111698E+00
curvature: -10.40 expect dE=-0.607E+01 dE for cont linesearch -0.549E-04
trial: gam= 1.01373 g(F)= 0.584E+00 g(S)= 0.000E+00 ort =-0.127E-01 (trialstep = 0.293E+00)
search vector abs. value= 0.319E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.1792037
DAV: 1 -0.246023263219E+04 0.17571E+00 -0.20790E+02 1728 0.171E+01 0.328E+00
Total vdW correction in eV: 228.1813287
DAV: 2 -0.246054926076E+04 -0.31663E+00 -0.39021E+00 1854 0.213E+00 0.236E+00
Total vdW correction in eV: 228.1816006
DAV: 3 -0.246058278327E+04 -0.33523E-01 -0.25486E-01 1998 0.676E-01 0.240E+00
Total vdW correction in eV: 228.1861831
DAV: 4 -0.246051865074E+04 0.64133E-01 -0.12418E-01 1899 0.488E-01 0.118E+00
Total vdW correction in eV: 228.1778989
DAV: 5 -0.246052086077E+04 -0.22100E-02 -0.46374E-02 1845 0.345E-01 0.576E-01
Total vdW correction in eV: 228.1798795
DAV: 6 -0.246051771746E+04 0.31433E-02 -0.11290E-02 1926 0.220E-01 0.241E-01
Total vdW correction in eV: 228.1775771
DAV: 7 -0.246051646600E+04 0.12515E-02 -0.32415E-03 1800 0.914E-02 0.109E-01
Total vdW correction in eV: 228.1772434
DAV: 8 -0.246051633221E+04 0.13378E-03 -0.12583E-03 2007 0.483E-02 0.556E-02
Total vdW correction in eV: 228.1771599
DAV: 9 -0.246051629741E+04 0.34803E-04 -0.20539E-04 1926 0.213E-02 0.230E-02
Total vdW correction in eV: 228.1770721
DAV: 10 -0.246051629278E+04 0.46267E-05 -0.69773E-05 1953 0.104E-02
Total vdW correction in eV: 228.1777485
Total vdW correction in eV: 228.1772211
258 F= -.24605163E+04 E0= -.24604951E+04 d E =-.107955E+00
trial-energy change: -0.107955 1 .order -0.109043 -0.167149 -0.050937
step: 0.4327(harm= 0.4211) dis= 0.07564 next Energy= -2460.528348 (dE=-0.120E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.2011453
DAV: 1 -0.246046342107E+04 0.52876E-01 -0.47524E+01 1728 0.819E+00 0.154E+00
Total vdW correction in eV: 228.2031517
DAV: 2 -0.246053501015E+04 -0.71589E-01 -0.87655E-01 1809 0.101E+00 0.112E+00
Total vdW correction in eV: 228.2016361
DAV: 3 -0.246054396372E+04 -0.89536E-02 -0.29426E-02 1917 0.319E-01 0.125E+00
Total vdW correction in eV: 228.2033916
DAV: 4 -0.246052854152E+04 0.15422E-01 -0.13799E-02 1881 0.239E-01 0.589E-01
Total vdW correction in eV: 228.1995992
DAV: 5 -0.246052814623E+04 0.39528E-03 -0.10812E-02 1782 0.173E-01 0.269E-01
Total vdW correction in eV: 228.2004240
DAV: 6 -0.246052730239E+04 0.84385E-03 -0.27211E-03 1908 0.106E-01 0.108E-01
Total vdW correction in eV: 228.1997538
DAV: 7 -0.246052704504E+04 0.25734E-03 -0.76066E-04 1773 0.430E-02 0.502E-02
Total vdW correction in eV: 228.1998483
DAV: 8 -0.246052701760E+04 0.27447E-04 -0.27437E-04 1980 0.215E-02 0.253E-02
Total vdW correction in eV: 228.1998175
DAV: 9 -0.246052701022E+04 0.73816E-05 -0.35770E-05 1611 0.914E-03
Total vdW correction in eV: 228.2000874
Total vdW correction in eV: 228.1998332
259 F= -.24605270E+04 E0= -.24605057E+04 d E =-.118672E+00
curvature: -11.68 expect dE=-0.825E+01 dE for cont linesearch -0.107E-03
trial: gam= 1.18829 g(F)= 0.706E+00 g(S)= 0.000E+00 ort =-0.171E-01 (trialstep = 0.224E+00)
search vector abs. value= 0.458E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.2466113
DAV: 1 -0.246039720233E+04 0.12982E+00 -0.17513E+02 1728 0.157E+01 0.297E+00
Total vdW correction in eV: 228.2460805
DAV: 2 -0.246065998011E+04 -0.26278E+00 -0.32297E+00 1836 0.193E+00 0.203E+00
Total vdW correction in eV: 228.2493054
DAV: 3 -0.246068050328E+04 -0.20523E-01 -0.55048E-01 1989 0.555E-01 0.223E+00
Total vdW correction in eV: 228.2479674
DAV: 4 -0.246064869293E+04 0.31810E-01 -0.61168E-01 1944 0.447E-01 0.135E+00
Total vdW correction in eV: 228.2463287
DAV: 5 -0.246064459636E+04 0.40966E-02 -0.33846E-02 1854 0.356E-01 0.558E-01
Total vdW correction in eV: 228.2439852
DAV: 6 -0.246063797836E+04 0.66180E-02 -0.12473E-02 1899 0.213E-01 0.185E-01
Total vdW correction in eV: 228.2423556
DAV: 7 -0.246063763605E+04 0.34231E-03 -0.45170E-03 1800 0.916E-02 0.107E-01
Total vdW correction in eV: 228.2419774
DAV: 8 -0.246063749406E+04 0.14198E-03 -0.94277E-04 1926 0.443E-02 0.545E-02
Total vdW correction in eV: 228.2411182
DAV: 9 -0.246063747035E+04 0.23714E-04 -0.19252E-04 1908 0.205E-02 0.266E-02
Total vdW correction in eV: 228.2409582
DAV: 10 -0.246063746102E+04 0.93331E-05 -0.54911E-05 1899 0.110E-02
Total vdW correction in eV: 228.2405213
Total vdW correction in eV: 228.2408425
260 F= -.24606375E+04 E0= -.24606154E+04 d E =-.110451E+00
trial-energy change: -0.110451 1 .order -0.110062 -0.153506 -0.066617
step: 0.3878(harm= 0.3954) dis= 0.08208 next Energy= -2460.662016 (dE=-0.135E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.2734755
DAV: 1 -0.246053477416E+04 0.10270E+00 -0.94010E+01 1728 0.115E+01 0.216E+00
Total vdW correction in eV: 228.2734772
DAV: 2 -0.246067520390E+04 -0.14043E+00 -0.17236E+00 1809 0.141E+00 0.148E+00
Total vdW correction in eV: 228.2744170
DAV: 3 -0.246068570710E+04 -0.10503E-01 -0.13877E-01 1962 0.405E-01 0.161E+00
Total vdW correction in eV: 228.2728334
DAV: 4 -0.246066977887E+04 0.15928E-01 -0.12900E-01 1899 0.330E-01 0.101E+00
Total vdW correction in eV: 228.2720534
DAV: 5 -0.246066710748E+04 0.26714E-02 -0.18039E-02 1809 0.264E-01 0.444E-01
Total vdW correction in eV: 228.2702770
DAV: 6 -0.246066311920E+04 0.39883E-02 -0.66388E-03 1899 0.163E-01 0.132E-01
Total vdW correction in eV: 228.2693187
DAV: 7 -0.246066289225E+04 0.22695E-03 -0.24678E-03 1791 0.647E-02 0.747E-02
Total vdW correction in eV: 228.2690564
DAV: 8 -0.246066282213E+04 0.70118E-04 -0.45382E-04 1980 0.297E-02 0.382E-02
Total vdW correction in eV: 228.2684951
DAV: 9 -0.246066280863E+04 0.13503E-04 -0.89544E-05 1890 0.139E-02 0.166E-02
Total vdW correction in eV: 228.2683528
DAV: 10 -0.246066280516E+04 0.34659E-05 -0.24639E-05 1494 0.713E-03
Total vdW correction in eV: 228.2679768
Total vdW correction in eV: 228.2682667
261 F= -.24606628E+04 E0= -.24606402E+04 d E =-.135795E+00
curvature: -13.17 expect dE=-0.842E+01 dE for cont linesearch -0.302E-04
trial: gam= 0.84561 g(F)= 0.639E+00 g(S)= 0.000E+00 ort = 0.102E-01 (trialstep = 0.257E+00)
search vector abs. value= 0.334E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.3064008
DAV: 1 -0.246054083280E+04 0.12198E+00 -0.16821E+02 1728 0.154E+01 0.291E+00
Total vdW correction in eV: 228.3039483
DAV: 2 -0.246079422775E+04 -0.25339E+00 -0.31420E+00 1836 0.190E+00 0.196E+00
Total vdW correction in eV: 228.3077451
DAV: 3 -0.246079994556E+04 -0.57178E-02 -0.18029E-01 1971 0.477E-01 0.185E+00
Total vdW correction in eV: 228.3047057
DAV: 4 -0.246079352411E+04 0.64215E-02 -0.19325E-01 1926 0.414E-01 0.147E+00
Total vdW correction in eV: 228.3006844
DAV: 5 -0.246077629925E+04 0.17225E-01 -0.29576E-02 1800 0.316E-01 0.419E-01
Total vdW correction in eV: 228.3015888
DAV: 6 -0.246077598696E+04 0.31229E-03 -0.90612E-03 1953 0.175E-01 0.249E-01
Total vdW correction in eV: 228.3008403
DAV: 7 -0.246077480117E+04 0.11858E-02 -0.26260E-03 1800 0.899E-02 0.103E-01
Total vdW correction in eV: 228.3006888
DAV: 8 -0.246077469559E+04 0.10558E-03 -0.10696E-03 1908 0.428E-02 0.505E-02
Total vdW correction in eV: 228.3006239
DAV: 9 -0.246077466533E+04 0.30261E-04 -0.15808E-04 1971 0.190E-02 0.236E-02
Total vdW correction in eV: 228.3006021
DAV: 10 -0.246077465867E+04 0.66543E-05 -0.56606E-05 1917 0.962E-03
Total vdW correction in eV: 228.3009325
Total vdW correction in eV: 228.3006652
262 F= -.24607747E+04 E0= -.24607521E+04 d E =-.111854E+00
trial-energy change: -0.111854 1 .order -0.112348 -0.166271 -0.058426
step: 0.4019(harm= 0.3957) dis= 0.07210 next Energy= -2460.791109 (dE=-0.128E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.3211110
DAV: 1 -0.246071553130E+04 0.59134E-01 -0.53940E+01 1728 0.873E+00 0.163E+00
Total vdW correction in eV: 228.3206004
DAV: 2 -0.246079678720E+04 -0.81256E-01 -0.10017E+00 1800 0.107E+00 0.110E+00
Total vdW correction in eV: 228.3212818
DAV: 3 -0.246079795790E+04 -0.11707E-02 -0.30078E-02 1908 0.268E-01 0.102E+00
Total vdW correction in eV: 228.3189630
DAV: 4 -0.246079720062E+04 0.75728E-03 -0.15278E-02 1899 0.236E-01 0.881E-01
Total vdW correction in eV: 228.3174436
DAV: 5 -0.246079027210E+04 0.69285E-02 -0.95284E-03 1755 0.182E-01 0.194E-01
Total vdW correction in eV: 228.3179347
DAV: 6 -0.246079031674E+04 -0.44636E-04 -0.28911E-03 1917 0.941E-02 0.131E-01
Total vdW correction in eV: 228.3177285
DAV: 7 -0.246078999243E+04 0.32431E-03 -0.73740E-04 1809 0.478E-02 0.545E-02
Total vdW correction in eV: 228.3177901
DAV: 8 -0.246078995813E+04 0.34297E-04 -0.30131E-04 1899 0.220E-02 0.270E-02
Total vdW correction in eV: 228.3177975
DAV: 9 -0.246078994936E+04 0.87671E-05 -0.42983E-05 1764 0.101E-02
Total vdW correction in eV: 228.3179199
Total vdW correction in eV: 228.3178107
263 F= -.24607899E+04 E0= -.24607676E+04 d E =-.127144E+00
curvature: -10.17 expect dE=-0.663E+01 dE for cont linesearch -0.671E-04
trial: gam= 1.06913 g(F)= 0.651E+00 g(S)= 0.000E+00 ort =-0.148E-01 (trialstep = 0.246E+00)
search vector abs. value= 0.388E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.3531580
DAV: 1 -0.246065690038E+04 0.13306E+00 -0.17816E+02 1728 0.159E+01 0.302E+00
Total vdW correction in eV: 228.3534452
DAV: 2 -0.246092667385E+04 -0.26977E+00 -0.33322E+00 1881 0.197E+00 0.209E+00
Total vdW correction in eV: 228.3538547
DAV: 3 -0.246094216445E+04 -0.15491E-01 -0.90237E-02 1998 0.580E-01 0.203E+00
Total vdW correction in eV: 228.3573478
DAV: 4 -0.246091311168E+04 0.29053E-01 -0.51810E-02 1953 0.449E-01 0.139E+00
Total vdW correction in eV: 228.3493966
DAV: 5 -0.246091108225E+04 0.20294E-02 -0.42255E-02 1827 0.359E-01 0.837E-01
Total vdW correction in eV: 228.3522467
DAV: 6 -0.246090306218E+04 0.80201E-02 -0.12441E-02 1872 0.246E-01 0.227E-01
Total vdW correction in eV: 228.3498795
DAV: 7 -0.246090211472E+04 0.94746E-03 -0.43033E-03 1782 0.992E-02 0.110E-01
Total vdW correction in eV: 228.3498658
DAV: 8 -0.246090197810E+04 0.13662E-03 -0.11397E-03 2043 0.468E-02 0.529E-02
Total vdW correction in eV: 228.3497653
DAV: 9 -0.246090194852E+04 0.29579E-04 -0.19512E-04 1935 0.199E-02 0.248E-02
Total vdW correction in eV: 228.3498373
DAV: 10 -0.246090194259E+04 0.59320E-05 -0.61001E-05 1953 0.102E-02
Total vdW correction in eV: 228.3504082
Total vdW correction in eV: 228.3499305
264 F= -.24609019E+04 E0= -.24608801E+04 d E =-.111993E+00
trial-energy change: -0.111993 1 .order -0.112510 -0.156244 -0.068775
step: 0.4528(harm= 0.4393) dis= 0.08583 next Energy= -2460.930560 (dE=-0.141E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.3775958
DAV: 1 -0.246075436157E+04 0.14759E+00 -0.12605E+02 1728 0.133E+01 0.253E+00
Total vdW correction in eV: 228.3780774
DAV: 2 -0.246094556278E+04 -0.19120E+00 -0.23557E+00 1872 0.166E+00 0.176E+00
Total vdW correction in eV: 228.3774462
DAV: 3 -0.246095702330E+04 -0.11461E-01 -0.64654E-02 1989 0.488E-01 0.174E+00
Total vdW correction in eV: 228.3802279
DAV: 4 -0.246093602127E+04 0.21002E-01 -0.34437E-02 1926 0.380E-01 0.118E+00
Total vdW correction in eV: 228.3736443
DAV: 5 -0.246093369655E+04 0.23247E-02 -0.27863E-02 1818 0.303E-01 0.673E-01
Total vdW correction in eV: 228.3757281
DAV: 6 -0.246092843855E+04 0.52580E-02 -0.88040E-03 1881 0.207E-01 0.187E-01
Total vdW correction in eV: 228.3740408
DAV: 7 -0.246092776339E+04 0.67516E-03 -0.30248E-03 1773 0.826E-02 0.922E-02
Total vdW correction in eV: 228.3741887
DAV: 8 -0.246092766679E+04 0.96602E-04 -0.80564E-04 2043 0.390E-02 0.455E-02
Total vdW correction in eV: 228.3741170
DAV: 9 -0.246092764445E+04 0.22333E-04 -0.13866E-04 1899 0.165E-02 0.216E-02
Total vdW correction in eV: 228.3741916
DAV: 10 -0.246092763991E+04 0.45469E-05 -0.44943E-05 1935 0.887E-03
Total vdW correction in eV: 228.3746297
Total vdW correction in eV: 228.3742647
265 F= -.24609276E+04 E0= -.24609066E+04 d E =-.137691E+00
curvature: -13.35 expect dE=-0.991E+01 dE for cont linesearch -0.199E-03
trial: gam= 1.07453 g(F)= 0.742E+00 g(S)= 0.000E+00 ort =-0.240E-01 (trialstep = 0.245E+00)
search vector abs. value= 0.455E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.4103749
DAV: 1 -0.246074635035E+04 0.18129E+00 -0.20904E+02 1728 0.172E+01 0.327E+00
Total vdW correction in eV: 228.4091635
DAV: 2 -0.246106341071E+04 -0.31706E+00 -0.39332E+00 1863 0.212E+00 0.214E+00
Total vdW correction in eV: 228.4111488
DAV: 3 -0.246105277445E+04 0.10636E-01 -0.10807E-01 2007 0.494E-01 0.157E+00
Total vdW correction in eV: 228.4075930
DAV: 4 -0.246108960716E+04 -0.36833E-01 -0.80339E-02 2088 0.490E-01 0.198E+00
Total vdW correction in eV: 228.4114764
DAV: 5 -0.246104230305E+04 0.47304E-01 -0.44252E-02 1818 0.364E-01 0.446E-01
Total vdW correction in eV: 228.4075853
DAV: 6 -0.246104183056E+04 0.47249E-03 -0.12489E-02 1935 0.191E-01 0.254E-01
Total vdW correction in eV: 228.4070302
DAV: 7 -0.246104127362E+04 0.55695E-03 -0.44091E-03 1818 0.102E-01 0.127E-01
Total vdW correction in eV: 228.4062176
DAV: 8 -0.246104111177E+04 0.16185E-03 -0.11210E-03 1944 0.451E-02 0.599E-02
Total vdW correction in eV: 228.4055840
DAV: 9 -0.246104107141E+04 0.40363E-04 -0.21802E-04 1917 0.207E-02 0.287E-02
Total vdW correction in eV: 228.4053143
DAV: 10 -0.246104106435E+04 0.70592E-05 -0.73805E-05 1899 0.110E-02
Total vdW correction in eV: 228.4048353
Total vdW correction in eV: 228.4052271
266 F= -.24610411E+04 E0= -.24610206E+04 d E =-.113424E+00
trial-energy change: -0.113424 1 .order -0.113789 -0.175633 -0.051945
step: 0.3507(harm= 0.3480) dis= 0.06984 next Energy= -2461.052226 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.4197137
DAV: 1 -0.246099705072E+04 0.44021E-01 -0.38836E+01 1728 0.742E+00 0.139E+00
Total vdW correction in eV: 228.4201963
DAV: 2 -0.246105597424E+04 -0.58924E-01 -0.72493E-01 1872 0.913E-01 0.921E-01
Total vdW correction in eV: 228.4192734
DAV: 3 -0.246105345365E+04 0.25206E-02 -0.19349E-02 1935 0.213E-01 0.645E-01
Total vdW correction in eV: 228.4174843
DAV: 4 -0.246106200962E+04 -0.85560E-02 -0.96073E-03 2088 0.216E-01 0.971E-01
Total vdW correction in eV: 228.4191999
DAV: 5 -0.246105135768E+04 0.10652E-01 -0.65888E-03 1782 0.170E-01 0.181E-01
Total vdW correction in eV: 228.4176546
DAV: 6 -0.246105133877E+04 0.18912E-04 -0.25320E-03 1818 0.860E-02 0.108E-01
Total vdW correction in eV: 228.4175903
DAV: 7 -0.246105120026E+04 0.13851E-03 -0.78636E-04 1854 0.430E-02 0.497E-02
Total vdW correction in eV: 228.4173711
DAV: 8 -0.246105117295E+04 0.27317E-04 -0.21187E-04 1953 0.186E-02 0.252E-02
Total vdW correction in eV: 228.4171299
DAV: 9 -0.246105116553E+04 0.74194E-05 -0.35151E-05 1647 0.859E-03
Total vdW correction in eV: 228.4166957
Total vdW correction in eV: 228.4170117
267 F= -.24610512E+04 E0= -.24610311E+04 d E =-.123526E+00
curvature: -11.03 expect dE=-0.635E+01 dE for cont linesearch -0.861E-04
trial: gam= 0.67274 g(F)= 0.575E+00 g(S)= 0.000E+00 ort =-0.188E-01 (trialstep = 0.266E+00)
search vector abs. value= 0.211E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.4429297
DAV: 1 -0.246098215587E+04 0.69017E-01 -0.11526E+02 1728 0.128E+01 0.241E+00
Total vdW correction in eV: 228.4442671
DAV: 2 -0.246115837011E+04 -0.17621E+00 -0.21844E+00 1881 0.158E+00 0.160E+00
Total vdW correction in eV: 228.4446092
DAV: 3 -0.246115223169E+04 0.61384E-02 -0.59764E-02 1953 0.370E-01 0.119E+00
Total vdW correction in eV: 228.4416365
DAV: 4 -0.246117340110E+04 -0.21169E-01 -0.28893E-02 2106 0.361E-01 0.156E+00
Total vdW correction in eV: 228.4444970
DAV: 5 -0.246114485025E+04 0.28551E-01 -0.19123E-02 1782 0.276E-01 0.279E-01
Total vdW correction in eV: 228.4422640
DAV: 6 -0.246114542102E+04 -0.57076E-03 -0.72057E-03 1890 0.136E-01 0.193E-01
Total vdW correction in eV: 228.4426033
DAV: 7 -0.246114503944E+04 0.38158E-03 -0.20253E-03 1836 0.739E-02 0.942E-02
Total vdW correction in eV: 228.4423186
DAV: 8 -0.246114492253E+04 0.11690E-03 -0.59455E-04 1809 0.327E-02 0.456E-02
Total vdW correction in eV: 228.4421693
DAV: 9 -0.246114489684E+04 0.25690E-04 -0.12253E-04 1989 0.155E-02 0.209E-02
Total vdW correction in eV: 228.4422052
DAV: 10 -0.246114489132E+04 0.55233E-05 -0.40312E-05 1782 0.849E-03
Total vdW correction in eV: 228.4422377
Total vdW correction in eV: 228.4422137
268 F= -.24611449E+04 E0= -.24611254E+04 d E =-.937258E-01
trial-energy change: -0.093726 1 .order -0.093810 -0.149798 -0.037823
step: 0.3561(harm= 0.3561) dis= 0.04555 next Energy= -2461.151364 (dE=-0.100E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.4505358
DAV: 1 -0.246113263621E+04 0.12261E-01 -0.13153E+01 1728 0.432E+00 0.807E-01
Total vdW correction in eV: 228.4513464
DAV: 2 -0.246115295498E+04 -0.20319E-01 -0.24879E-01 1854 0.534E-01 0.538E-01
Total vdW correction in eV: 228.4507338
DAV: 3 -0.246115203098E+04 0.92401E-03 -0.67821E-03 1845 0.125E-01 0.381E-01
Total vdW correction in eV: 228.4497426
DAV: 4 -0.246115496758E+04 -0.29366E-02 -0.32201E-03 2061 0.124E-01 0.590E-01
Total vdW correction in eV: 228.4507559
DAV: 5 -0.246115111666E+04 0.38509E-02 -0.22209E-03 1782 0.996E-02 0.901E-02
Total vdW correction in eV: 228.4502198
DAV: 6 -0.246115119482E+04 -0.78163E-04 -0.85641E-04 1782 0.476E-02 0.670E-02
Total vdW correction in eV: 228.4503942
DAV: 7 -0.246115113643E+04 0.58389E-04 -0.23802E-04 1881 0.251E-02 0.295E-02
Total vdW correction in eV: 228.4503670
DAV: 8 -0.246115112498E+04 0.11455E-04 -0.73372E-05 1890 0.110E-02 0.150E-02
Total vdW correction in eV: 228.4503375
DAV: 9 -0.246115112197E+04 0.30068E-05 -0.11258E-05 1305 0.523E-03
Total vdW correction in eV: 228.4503375
Total vdW correction in eV: 228.4503427
269 F= -.24611511E+04 E0= -.24611319E+04 d E =-.999564E-01
curvature: -6.69 expect dE=-0.312E+01 dE for cont linesearch -0.326E-05
trial: gam= 0.77347 g(F)= 0.467E+00 g(S)= 0.000E+00 ort =-0.321E-02 (trialstep = 0.284E+00)
search vector abs. value= 0.131E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 228.4736359