running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 6 types and 130 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.600704133134E+04 0.60070E+04 -0.27283E+05 1440 0.162E+03
DAV: 2 0.258221888749E+03 -0.57488E+04 -0.55757E+04 1952 0.354E+02
DAV: 3 -0.722385684165E+03 -0.98061E+03 -0.97700E+03 1728 0.147E+02
DAV: 4 -0.748932181804E+03 -0.26546E+02 -0.26463E+02 1792 0.278E+01
DAV: 5 -0.750045341473E+03 -0.11132E+01 -0.11126E+01 2368 0.413E+00 0.127E+02
DAV: 6 -0.648676505324E+03 0.10137E+03 -0.37868E+02 1664 0.310E+01 0.791E+01
DAV: 7 -0.683748233909E+03 -0.35072E+02 -0.49803E+02 1792 0.144E+01 0.463E+01
DAV: 8 -0.675691972405E+03 0.80563E+01 -0.89835E+02 1824 0.244E+01 0.227E+01
DAV: 9 -0.665081492825E+03 0.10610E+02 -0.19969E+01 1728 0.819E+00 0.149E+01
DAV: 10 -0.654705128921E+03 0.10376E+02 -0.90512E+00 1664 0.726E+00 0.910E+00
DAV: 11 -0.650604148204E+03 0.41010E+01 -0.17385E+00 1664 0.314E+00 0.843E+00
DAV: 12 -0.646839688843E+03 0.37645E+01 -0.18541E+00 1792 0.243E+00 0.676E+00
DAV: 13 -0.646252422689E+03 0.58727E+00 -0.70628E-01 1728 0.962E-01 0.577E+00
DAV: 14 -0.646142487269E+03 0.10994E+00 -0.43662E-02 1856 0.264E-01 0.564E+00
DAV: 15 -0.645807281721E+03 0.33521E+00 -0.46416E-01 2080 0.355E-01 0.552E+00
DAV: 16 -0.645566521176E+03 0.24076E+00 -0.22927E+00 2048 0.671E-01 0.713E+00
DAV: 17 -0.645535346898E+03 0.31174E-01 -0.20659E-02 1632 0.199E-01 0.670E+00
DAV: 18 -0.645874183077E+03 -0.33884E+00 -0.31958E+00 1760 0.839E-01 0.557E+00
DAV: 19 -0.646069026736E+03 -0.19484E+00 -0.26334E+00 1760 0.967E-01 0.965E+00
DAV: 20 -0.645867585217E+03 0.20144E+00 -0.86213E+00 1792 0.166E+00 0.799E+00
DAV: 21 -0.647585462950E+03 -0.17179E+01 -0.30839E+01 1888 0.285E+00 0.174E+01
DAV: 22 -0.647079023179E+03 0.50644E+00 -0.36680E-01 1632 0.758E-01 0.165E+01
DAV: 23 -0.646795137010E+03 0.28389E+00 -0.11012E-01 2048 0.212E-01 0.154E+01
DAV: 24 -0.646177719978E+03 0.61742E+00 -0.58763E-01 1856 0.395E-01 0.136E+01
DAV: 25 -0.646099670647E+03 0.78049E-01 -0.29172E-01 1696 0.375E-01 0.137E+01
DAV: 26 -0.645956222724E+03 0.14345E+00 -0.49027E-02 1632 0.221E-01 0.130E+01
DAV: 27 -0.645120246892E+03 0.83598E+00 -0.36182E+00 1760 0.818E-01 0.792E+00
DAV: 28 -0.645089846566E+03 0.30400E-01 -0.34819E-01 1664 0.408E-01 0.564E+00
DAV: 29 -0.644978006956E+03 0.11184E+00 -0.12642E-01 1760 0.322E-01 0.446E+00
DAV: 30 -0.644947528328E+03 0.30479E-01 -0.31430E-02 1728 0.165E-01 0.400E+00
DAV: 31 -0.644816867162E+03 0.13066E+00 -0.15595E-01 1792 0.446E-01 0.427E+00
DAV: 32 -0.644772404757E+03 0.44462E-01 -0.29788E-01 1664 0.270E-01 0.219E+00
DAV: 33 -0.644771322451E+03 0.10823E-02 -0.21625E-01 1664 0.244E-01 0.215E+00
DAV: 34 -0.644758770591E+03 0.12552E-01 -0.74982E-02 1600 0.148E-01 0.139E+00
DAV: 35 -0.644761158525E+03 -0.23879E-02 -0.75048E-02 1728 0.158E-01 0.177E+00
DAV: 36 -0.644743731479E+03 0.17427E-01 -0.82999E-02 1632 0.171E-01 0.155E+00
DAV: 37 -0.644745479533E+03 -0.17481E-02 -0.50246E-02 1696 0.132E-01 0.930E-01
DAV: 38 -0.644739309127E+03 0.61704E-02 -0.53102E-02 1824 0.140E-01 0.123E+00
DAV: 39 -0.644736995508E+03 0.23136E-02 -0.88228E-03 1728 0.101E-01 0.993E-01
DAV: 40 -0.644736600268E+03 0.39524E-03 -0.63338E-03 1664 0.595E-02 0.642E-01
DAV: 41 -0.644735788003E+03 0.81227E-03 -0.37279E-03 1696 0.644E-02 0.653E-01
DAV: 42 -0.644735894410E+03 -0.10641E-03 -0.94931E-03 1728 0.751E-02 0.519E-01
DAV: 43 -0.644737715644E+03 -0.18212E-02 -0.68378E-03 1632 0.693E-02 0.634E-01
DAV: 44 -0.644736898749E+03 0.81690E-03 -0.60043E-04 1568 0.344E-02 0.586E-01
DAV: 45 -0.644738134507E+03 -0.12358E-02 -0.25218E-03 1088 0.284E-02 0.734E-01
DAV: 46 -0.644734663094E+03 0.34714E-02 -0.16326E-02 1760 0.847E-02 0.568E-01
DAV: 47 -0.644734287194E+03 0.37590E-03 -0.11842E-03 1632 0.377E-02 0.504E-01
DAV: 48 -0.644734184962E+03 0.10223E-03 -0.33970E-04 1120 0.159E-02 0.486E-01
DAV: 49 -0.644733472660E+03 0.71230E-03 -0.12558E-03 1376 0.290E-02 0.321E-01
DAV: 50 -0.644733292893E+03 0.17977E-03 -0.10913E-03 1344 0.285E-02 0.213E-01
DAV: 51 -0.644733271715E+03 0.21178E-04 -0.26011E-04 1120 0.172E-02
1 F= -.65445371E+03 E0= -.65440095E+03 d E =-.654454E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.545E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.545E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639343306947E+03 0.53900E+01 -0.87111E+02 1408 0.557E+01 0.430E+01
DAV: 2 -0.649111916579E+03 -0.97686E+01 -0.15626E+02 1824 0.139E+01 0.258E+01
DAV: 3 -0.651698898685E+03 -0.25870E+01 -0.40904E+02 1888 0.116E+01 0.173E+01
DAV: 4 -0.647279981653E+03 0.44189E+01 -0.50309E+01 1760 0.697E+00 0.184E+01
DAV: 5 -0.645015860861E+03 0.22641E+01 -0.36894E+01 1632 0.341E+00 0.115E+01
DAV: 6 -0.642052732619E+03 0.29631E+01 -0.58116E+00 1888 0.342E+00 0.815E+00
DAV: 7 -0.641868777185E+03 0.18396E+00 -0.17545E+01 1792 0.302E+00 0.120E+01
DAV: 8 -0.641321103714E+03 0.54767E+00 -0.34724E+00 1728 0.134E+00 0.956E+00
DAV: 9 -0.643038597509E+03 -0.17175E+01 -0.32057E+01 1824 0.220E+00 0.129E+01
DAV: 10 -0.642430918824E+03 0.60768E+00 -0.10126E+00 1696 0.983E-01 0.122E+01
DAV: 11 -0.641938450147E+03 0.49247E+00 -0.14258E+00 1728 0.846E-01 0.111E+01
DAV: 12 -0.641426675022E+03 0.51178E+00 -0.11465E+00 1728 0.821E-01 0.732E+00
DAV: 13 -0.641093043386E+03 0.33363E+00 -0.59403E-01 1632 0.780E-01 0.416E+00
DAV: 14 -0.641124051834E+03 -0.31008E-01 -0.20938E+00 1632 0.539E-01 0.668E+00
DAV: 15 -0.640995878500E+03 0.12817E+00 -0.60671E-01 1728 0.397E-01 0.253E+00
DAV: 16 -0.640961667413E+03 0.34211E-01 -0.12376E-01 1760 0.311E-01 0.209E+00
DAV: 17 -0.640941925048E+03 0.19742E-01 -0.12441E-01 1824 0.235E-01 0.278E+00
DAV: 18 -0.640923434934E+03 0.18490E-01 -0.13802E-01 1696 0.201E-01 0.706E-01
DAV: 19 -0.640921539933E+03 0.18950E-02 -0.20724E-02 1632 0.137E-01 0.895E-01
DAV: 20 -0.640924902532E+03 -0.33626E-02 -0.16102E-02 1632 0.657E-02 0.166E+00
DAV: 21 -0.640923357894E+03 0.15446E-02 -0.11834E-01 1760 0.106E-01 0.132E+00
DAV: 22 -0.640920662252E+03 0.26956E-02 -0.99981E-03 1600 0.693E-02 0.660E-01
DAV: 23 -0.640921978075E+03 -0.13158E-02 -0.45391E-03 1536 0.468E-02 0.979E-01
DAV: 24 -0.640920069150E+03 0.19089E-02 -0.11040E-02 1440 0.432E-02 0.267E-01
DAV: 25 -0.640920681205E+03 -0.61205E-03 -0.10058E-03 1280 0.284E-02 0.337E-01
DAV: 26 -0.640920606941E+03 0.74264E-04 -0.55818E-03 1344 0.431E-02 0.231E-01
DAV: 27 -0.640920507868E+03 0.99073E-04 -0.94234E-04 1248 0.208E-02
2 F= -.65065186E+03 E0= -.65059842E+03 d E =0.380185E+01
trial-energy change: 3.801854 1 .order 4.432467 -5.450413 14.315348
step: 0.3172(harm= 0.2758) dis= 0.02282 next Energy= -655.338305 (dE=-0.885E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.644881347155E+03 -0.39607E+01 -0.40837E+02 1472 0.383E+01 0.227E+01
DAV: 2 -0.648947100102E+03 -0.40658E+01 -0.64028E+01 1792 0.878E+00 0.136E+01
DAV: 3 -0.650808780911E+03 -0.18617E+01 -0.10599E+02 1888 0.737E+00 0.198E+01
DAV: 4 -0.646341047279E+03 0.44677E+01 -0.93579E+01 1728 0.428E+00 0.856E+00
DAV: 5 -0.647230897773E+03 -0.88985E+00 -0.24119E+01 1760 0.267E+00 0.132E+01
DAV: 6 -0.645938550248E+03 0.12923E+01 -0.10630E+01 1792 0.178E+00 0.583E+00
DAV: 7 -0.645947282995E+03 -0.87327E-02 -0.86246E+00 1920 0.202E+00 0.660E+00
DAV: 8 -0.645758163666E+03 0.18912E+00 -0.23869E+00 1856 0.113E+00 0.435E+00
DAV: 9 -0.645637733482E+03 0.12043E+00 -0.45339E-01 1728 0.589E-01 0.270E+00
DAV: 10 -0.645654502977E+03 -0.16769E-01 -0.12589E+00 1760 0.590E-01 0.408E+00
DAV: 11 -0.645618569108E+03 0.35934E-01 -0.90216E-01 1824 0.502E-01 0.216E+00
DAV: 12 -0.645598409206E+03 0.20160E-01 -0.10054E-01 1728 0.269E-01 0.134E+00
DAV: 13 -0.645594498569E+03 0.39106E-02 -0.72039E-02 1792 0.221E-01 0.133E+00
DAV: 14 -0.645592664290E+03 0.18343E-02 -0.83814E-02 1824 0.155E-01 0.854E-01
DAV: 15 -0.645592090040E+03 0.57425E-03 -0.35938E-02 1792 0.955E-02 0.607E-01
DAV: 16 -0.645591318131E+03 0.77191E-03 -0.13505E-02 1600 0.598E-02 0.312E-01
DAV: 17 -0.645591628900E+03 -0.31077E-03 -0.54245E-03 1312 0.383E-02 0.323E-01
DAV: 18 -0.645591602357E+03 0.26543E-04 -0.35505E-03 1184 0.371E-02 0.180E-01
DAV: 19 -0.645591587581E+03 0.14776E-04 -0.19841E-03 1120 0.301E-02 0.116E-01
DAV: 20 -0.645591578971E+03 0.86107E-05 -0.43804E-04 1056 0.135E-02
3 F= -.65531707E+03 E0= -.65526181E+03 d E =-.863358E+00
curvature: -0.14 expect dE=-0.359E+00 dE for cont linesearch -0.147E-03
trial: gam= 0.49380 g(F)= 0.261E+01 g(S)= 0.000E+00 ort =-0.765E-01 (trialstep = 0.863E+00)
search vector abs. value= 0.387E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.646141463313E+03 -0.54988E+00 -0.27322E+02 1408 0.304E+01 0.109E+01
DAV: 2 -0.648702642767E+03 -0.25612E+01 -0.34906E+01 1824 0.672E+00 0.134E+01
DAV: 3 -0.648278404676E+03 0.42424E+00 -0.59962E+01 1888 0.353E+00 0.998E+00
DAV: 4 -0.648236305812E+03 0.42099E-01 -0.19947E+01 1952 0.250E+00 0.881E+00
DAV: 5 -0.646956645881E+03 0.12797E+01 -0.56216E+00 1888 0.201E+00 0.574E+00
DAV: 6 -0.646982708403E+03 -0.26063E-01 -0.58605E+00 1696 0.131E+00 0.820E+00
DAV: 7 -0.646800151673E+03 0.18256E+00 -0.95541E-01 1664 0.577E-01 0.459E+00
DAV: 8 -0.646763254084E+03 0.36898E-01 -0.83356E-01 1856 0.545E-01 0.372E+00
DAV: 9 -0.646863526228E+03 -0.10027E+00 -0.63381E-01 1856 0.397E-01 0.729E+00
DAV: 10 -0.646765498234E+03 0.98028E-01 -0.42395E-01 1728 0.263E-01 0.470E+00
DAV: 11 -0.646726219230E+03 0.39279E-01 -0.15570E-01 1664 0.199E-01 0.201E+00
DAV: 12 -0.646729284603E+03 -0.30654E-02 -0.24929E-01 1632 0.251E-01 0.212E+00
DAV: 13 -0.646729115389E+03 0.16921E-03 -0.28273E-01 1696 0.234E-01 0.209E+00
DAV: 14 -0.646718528855E+03 0.10587E-01 -0.76651E-02 1568 0.131E-01 0.501E-01
DAV: 15 -0.646722754520E+03 -0.42257E-02 -0.47987E-02 1696 0.928E-02 0.164E+00
DAV: 16 -0.646718726492E+03 0.40280E-02 -0.83969E-03 1504 0.613E-02 0.880E-01
DAV: 17 -0.646717559801E+03 0.11667E-02 -0.68545E-03 1472 0.490E-02 0.236E-01
DAV: 18 -0.646719375706E+03 -0.18159E-02 -0.76050E-03 1600 0.438E-02 0.907E-01
DAV: 19 -0.646717732492E+03 0.16432E-02 -0.97164E-03 1248 0.384E-02 0.137E-01
DAV: 20 -0.646717980357E+03 -0.24786E-03 -0.10720E-03 1280 0.227E-02 0.202E-01
DAV: 21 -0.646717971923E+03 0.84334E-05 -0.82581E-05 1024 0.111E-02
4 F= -.65645567E+03 E0= -.65640463E+03 d E =-.113860E+01
trial-energy change: -1.138601 1 .order -1.148758 -2.225254 -0.072263
step: 0.8933(harm= 0.8924) dis= 0.05621 next Energy= -656.456919 (dE=-0.114E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.646718831070E+03 -0.85071E-03 -0.32466E-01 1472 0.105E+00 0.408E-01
DAV: 2 -0.646748284426E+03 -0.29453E-01 -0.15654E-01 1728 0.289E-01 0.266E+00
DAV: 3 -0.646721184965E+03 0.27099E-01 -0.21181E-01 1696 0.196E-01 0.119E+00
DAV: 4 -0.646723580496E+03 -0.23955E-02 -0.77617E-02 1792 0.114E-01 0.107E+00
DAV: 5 -0.646720382390E+03 0.31981E-02 -0.28275E-02 1632 0.997E-02 0.488E-01
DAV: 6 -0.646719465359E+03 0.91703E-03 -0.65199E-03 1664 0.600E-02 0.131E-01
DAV: 7 -0.646719572048E+03 -0.10669E-03 -0.17033E-03 1376 0.338E-02 0.158E-01
DAV: 8 -0.646719488998E+03 0.83050E-04 -0.90713E-04 1280 0.242E-02
5 F= -.65645712E+03 E0= -.65640690E+03 d E =-.114005E+01
curvature: -0.67 expect dE=-0.303E+01 dE for cont linesearch -0.285E-05
trial: gam= 1.71945 g(F)= 0.453E+01 g(S)= 0.000E+00 ort = 0.406E-02 (trialstep = 0.210E+00)
search vector abs. value= 0.160E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.647375759793E+03 -0.65619E+00 -0.61393E+01 1408 0.138E+01 0.371E+00
DAV: 2 -0.647698207277E+03 -0.32245E+00 -0.38758E+00 1760 0.267E+00 0.525E+00
DAV: 3 -0.647880478315E+03 -0.18227E+00 -0.98539E+00 2080 0.131E+00 0.691E+00
DAV: 4 -0.647754390648E+03 0.12609E+00 -0.47975E+00 1888 0.947E-01 0.632E+00
DAV: 5 -0.647541324814E+03 0.21307E+00 -0.17777E+00 1888 0.722E-01 0.296E+00
DAV: 6 -0.647514174432E+03 0.27150E-01 -0.42010E-01 1696 0.435E-01 0.192E+00
DAV: 7 -0.647504644353E+03 0.95301E-02 -0.13512E-01 1760 0.285E-01 0.149E+00
DAV: 8 -0.647497262701E+03 0.73817E-02 -0.28512E-02 1728 0.161E-01 0.688E-01
DAV: 9 -0.647501852978E+03 -0.45903E-02 -0.29022E-02 1792 0.175E-01 0.102E+00
DAV: 10 -0.647495501937E+03 0.63510E-02 -0.31101E-02 1856 0.164E-01 0.368E-01
DAV: 11 -0.647495071903E+03 0.43003E-03 -0.10737E-02 1856 0.109E-01 0.332E-01
DAV: 12 -0.647495219253E+03 -0.14735E-03 -0.58120E-03 1792 0.622E-02 0.345E-01
DAV: 13 -0.647494613188E+03 0.60607E-03 -0.19766E-03 1504 0.404E-02 0.120E-01
DAV: 14 -0.647494730186E+03 -0.11700E-03 -0.61431E-04 1088 0.230E-02 0.793E-02
DAV: 15 -0.647494846637E+03 -0.11645E-03 -0.30436E-04 1088 0.163E-02 0.642E-02
DAV: 16 -0.647494920575E+03 -0.73938E-04 -0.18152E-04 1088 0.103E-02
6 F= -.65723174E+03 E0= -.65719019E+03 d E =-.774617E+00
trial-energy change: -0.774617 1 .order -0.770884 -0.954664 -0.587103
step: 0.5038(harm= 0.5466) dis= 0.07463 next Energy= -657.651048 (dE=-0.119E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.647681308812E+03 -0.18646E+00 -0.11909E+02 1408 0.192E+01 0.515E+00
DAV: 2 -0.648008853060E+03 -0.32754E+00 -0.41115E+00 1728 0.356E+00 0.377E+00
DAV: 3 -0.648700027178E+03 -0.69117E+00 -0.11941E+01 2016 0.171E+00 0.848E+00
DAV: 4 -0.648245402114E+03 0.45463E+00 -0.42650E+00 1792 0.107E+00 0.593E+00
DAV: 5 -0.647958214546E+03 0.28719E+00 -0.27436E+00 1728 0.752E-01 0.361E+00
DAV: 6 -0.648061122704E+03 -0.10291E+00 -0.22946E+00 1824 0.654E-01 0.679E+00
DAV: 7 -0.647925009863E+03 0.13611E+00 -0.80210E-01 1760 0.481E-01 0.110E+00
DAV: 8 -0.647949326713E+03 -0.24317E-01 -0.18013E-01 1760 0.306E-01 0.308E+00
DAV: 9 -0.647922887351E+03 0.26439E-01 -0.85841E-02 1888 0.221E-01 0.564E-01
DAV: 10 -0.647923168081E+03 -0.28073E-03 -0.11655E-02 1728 0.141E-01 0.201E-01
DAV: 11 -0.647923427978E+03 -0.25990E-03 -0.16181E-03 1696 0.630E-02 0.215E-01
DAV: 12 -0.647923846446E+03 -0.41847E-03 -0.83834E-03 1632 0.417E-02 0.423E-01
DAV: 13 -0.647923632894E+03 0.21355E-03 -0.63516E-03 1280 0.360E-02 0.148E-01
DAV: 14 -0.647923741803E+03 -0.10891E-03 -0.10017E-03 1152 0.194E-02 0.836E-02
DAV: 15 -0.647923877223E+03 -0.13542E-03 -0.48755E-04 1056 0.137E-02 0.744E-02
DAV: 16 -0.647924028637E+03 -0.15141E-03 -0.55987E-04 1024 0.124E-02 0.950E-02
DAV: 17 -0.647924127215E+03 -0.98578E-04 -0.10273E-04 1056 0.858E-03
7 F= -.65764773E+03 E0= -.65761319E+03 d E =-.119061E+01
curvature: -0.95 expect dE=-0.193E+01 dE for cont linesearch -0.466E-05
trial: gam= 0.31548 g(F)= 0.204E+01 g(S)= 0.000E+00 ort =-0.887E-02 (trialstep = 0.269E+00)
search vector abs. value= 0.362E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.648304550728E+03 -0.38052E+00 -0.40257E+01 1408 0.117E+01 0.451E+00
DAV: 2 -0.650023414719E+03 -0.17189E+01 -0.18951E+01 1856 0.303E+00 0.117E+01
DAV: 3 -0.648377628182E+03 0.16458E+01 -0.35070E+00 1952 0.148E+00 0.259E+00
DAV: 4 -0.648686386112E+03 -0.30876E+00 -0.49781E+00 1696 0.110E+00 0.729E+00
DAV: 5 -0.648378652549E+03 0.30773E+00 -0.28509E+00 1664 0.755E-01 0.282E+00
DAV: 6 -0.648548787362E+03 -0.17013E+00 -0.30886E+00 1792 0.583E-01 0.690E+00
DAV: 7 -0.648405597643E+03 0.14319E+00 -0.55881E-01 1728 0.352E-01 0.391E+00
DAV: 8 -0.648368413183E+03 0.37184E-01 -0.19350E-01 1760 0.226E-01 0.872E-01
DAV: 9 -0.648365399314E+03 0.30139E-02 -0.37736E-02 1696 0.171E-01 0.590E-01
DAV: 10 -0.648379284204E+03 -0.13885E-01 -0.68183E-02 1824 0.132E-01 0.257E+00
DAV: 11 -0.648368898949E+03 0.10385E-01 -0.15534E-02 1632 0.741E-02 0.157E+00
DAV: 12 -0.648364632171E+03 0.42668E-02 -0.12830E-02 1664 0.544E-02 0.592E-01
DAV: 13 -0.648364550395E+03 0.81776E-04 -0.52496E-03 1504 0.455E-02 0.723E-02
DAV: 14 -0.648364868329E+03 -0.31793E-03 -0.87238E-04 1344 0.240E-02 0.217E-01
DAV: 15 -0.648364836384E+03 0.31944E-04 -0.57935E-05 1088 0.106E-02
8 F= -.65806474E+03 E0= -.65803129E+03 d E =-.417013E+00
trial-energy change: -0.417013 1 .order -0.414642 -0.548287 -0.280998
step: 0.5255(harm= 0.5521) dis= 0.03748 next Energy= -658.200595 (dE=-0.553E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.648477506162E+03 -0.11264E+00 -0.36580E+01 1408 0.112E+01 0.431E+00
DAV: 2 -0.650001698445E+03 -0.15242E+01 -0.16328E+01 1888 0.281E+00 0.115E+01
DAV: 3 -0.648535147415E+03 0.14666E+01 -0.37905E+00 2048 0.140E+00 0.208E+00
DAV: 4 -0.648758364422E+03 -0.22322E+00 -0.33471E+00 1600 0.953E-01 0.470E+00
DAV: 5 -0.648562500142E+03 0.19586E+00 -0.14292E+00 1760 0.666E-01 0.381E+00
DAV: 6 -0.648704838594E+03 -0.14234E+00 -0.34253E+00 1728 0.568E-01 0.684E+00
DAV: 7 -0.648585784465E+03 0.11905E+00 -0.66155E-01 1600 0.347E-01 0.400E+00
DAV: 8 -0.648533011944E+03 0.52773E-01 -0.27840E-01 1568 0.269E-01 0.765E-01
DAV: 9 -0.648534073547E+03 -0.10616E-02 -0.28022E-02 1728 0.163E-01 0.895E-01
DAV: 10 -0.648536143207E+03 -0.20697E-02 -0.12097E-02 1728 0.787E-02 0.128E+00
DAV: 11 -0.648533406134E+03 0.27371E-02 -0.10403E-02 1664 0.656E-02 0.756E-01
DAV: 12 -0.648532442985E+03 0.96315E-03 -0.67871E-03 1536 0.469E-02 0.712E-02
DAV: 13 -0.648532764133E+03 -0.32115E-03 -0.50638E-04 1280 0.310E-02 0.127E-01
DAV: 14 -0.648532708156E+03 0.55977E-04 -0.56900E-04 1024 0.170E-02
9 F= -.65820838E+03 E0= -.65817504E+03 d E =-.560646E+00
curvature: -0.49 expect dE=-0.575E+00 dE for cont linesearch -0.534E-03
trial: gam= 0.53506 g(F)= 0.118E+01 g(S)= 0.000E+00 ort = 0.631E-01 (trialstep = 0.320E+00)
search vector abs. value= 0.229E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.648785723266E+03 -0.25296E+00 -0.37024E+01 1408 0.112E+01 0.294E+00
DAV: 2 -0.649412447833E+03 -0.62672E+00 -0.69823E+00 1760 0.220E+00 0.893E+00
DAV: 3 -0.649047593471E+03 0.36485E+00 -0.65928E+00 1952 0.976E-01 0.814E+00
DAV: 4 -0.649027150683E+03 0.20443E-01 -0.51893E+00 1696 0.846E-01 0.507E+00
DAV: 5 -0.648885195922E+03 0.14195E+00 -0.32677E+00 1568 0.654E-01 0.299E+00
DAV: 6 -0.648855436427E+03 0.29759E-01 -0.15468E-01 1760 0.300E-01 0.943E-01
DAV: 7 -0.648862861216E+03 -0.74248E-02 -0.19677E-01 1696 0.226E-01 0.193E+00
DAV: 8 -0.648851644105E+03 0.11217E-01 -0.26224E-02 1696 0.154E-01 0.659E-01
DAV: 9 -0.648850300134E+03 0.13440E-02 -0.15658E-02 1728 0.942E-02 0.225E-01
DAV: 10 -0.648850263245E+03 0.36889E-04 -0.27055E-03 1600 0.567E-02 0.861E-02
DAV: 11 -0.648850218007E+03 0.45238E-04 -0.44314E-04 1472 0.255E-02
10 F= -.65849797E+03 E0= -.65846290E+03 d E =-.289598E+00
trial-energy change: -0.289598 1 .order -0.289344 -0.388999 -0.189690
step: 0.6253(harm= 0.6253) dis= 0.03390 next Energy= -658.587988 (dE=-0.380E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.648909288676E+03 -0.59025E-01 -0.33545E+01 1408 0.107E+01 0.277E+00
DAV: 2 -0.649449073050E+03 -0.53978E+00 -0.59798E+00 1824 0.207E+00 0.858E+00
DAV: 3 -0.649204025512E+03 0.24505E+00 -0.66587E+00 1984 0.919E-01 0.847E+00
DAV: 4 -0.649098808105E+03 0.10522E+00 -0.45657E+00 1664 0.810E-01 0.456E+00
DAV: 5 -0.649008526713E+03 0.90281E-01 -0.31020E+00 1600 0.612E-01 0.258E+00
DAV: 6 -0.648975660159E+03 0.32867E-01 -0.19148E-01 1760 0.280E-01 0.952E-01
DAV: 7 -0.648974268820E+03 0.13913E-02 -0.15933E-01 1728 0.234E-01 0.104E+00
DAV: 8 -0.648969538400E+03 0.47304E-02 -0.14526E-02 1728 0.132E-01 0.529E-01
DAV: 9 -0.648968092376E+03 0.14460E-02 -0.59317E-03 1728 0.750E-02 0.214E-01
DAV: 10 -0.648967965650E+03 0.12673E-03 -0.31647E-03 1664 0.510E-02 0.162E-01
DAV: 11 -0.648967823775E+03 0.14187E-03 -0.71107E-04 1440 0.288E-02 0.526E-02
DAV: 12 -0.648967827045E+03 -0.32706E-05 -0.14712E-04 1088 0.167E-02
11 F= -.65858804E+03 E0= -.65855060E+03 d E =-.379665E+00
curvature: -0.59 expect dE=-0.836E+00 dE for cont linesearch -0.175E-06
trial: gam= 1.23793 g(F)= 0.142E+01 g(S)= 0.000E+00 ort =-0.825E-03 (trialstep = 0.177E+00)
search vector abs. value= 0.492E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649150337033E+03 -0.18251E+00 -0.26380E+01 1408 0.935E+00 0.252E+00
DAV: 2 -0.649835913772E+03 -0.68558E+00 -0.76965E+00 1824 0.204E+00 0.921E+00
DAV: 3 -0.649258412248E+03 0.57750E+00 -0.40504E+00 1984 0.910E-01 0.339E+00
DAV: 4 -0.649280923431E+03 -0.22511E-01 -0.27848E+00 1600 0.595E-01 0.365E+00
DAV: 5 -0.649219052110E+03 0.61871E-01 -0.88383E-01 1664 0.447E-01 0.282E+00
DAV: 6 -0.649214085705E+03 0.49664E-02 -0.60921E-01 1792 0.341E-01 0.226E+00
DAV: 7 -0.649205275174E+03 0.88105E-02 -0.33150E-02 1888 0.220E-01 0.146E+00
DAV: 8 -0.649200901613E+03 0.43736E-02 -0.13517E-02 1824 0.129E-01 0.845E-01
DAV: 9 -0.649199566875E+03 0.13347E-02 -0.87523E-03 1696 0.696E-02 0.193E-01
DAV: 10 -0.649199731480E+03 -0.16460E-03 -0.11492E-03 1536 0.368E-02 0.125E-01
DAV: 11 -0.649199751191E+03 -0.19712E-04 -0.45459E-04 1280 0.247E-02
12 F= -.65880231E+03 E0= -.65876393E+03 d E =-.214265E+00
trial-energy change: -0.214265 1 .order -0.214050 -0.251432 -0.176668
step: 0.5957(harm= 0.5957) dis= 0.05193 next Energy= -659.010829 (dE=-0.423E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649167229060E+03 0.32502E-01 -0.14718E+02 1408 0.221E+01 0.599E+00
DAV: 2 -0.651481224435E+03 -0.23140E+01 -0.29453E+01 1792 0.492E+00 0.120E+01
DAV: 3 -0.649796638329E+03 0.16846E+01 -0.10121E+01 1920 0.195E+00 0.614E+00
DAV: 4 -0.649661747685E+03 0.13489E+00 -0.83177E+00 1568 0.133E+00 0.444E+00
DAV: 5 -0.649554219472E+03 0.10753E+00 -0.23155E+00 1600 0.870E-01 0.572E+00
DAV: 6 -0.649655505027E+03 -0.10129E+00 -0.55691E+00 1888 0.841E-01 0.670E+00
DAV: 7 -0.649544107812E+03 0.11140E+00 -0.50386E-01 1824 0.506E-01 0.424E+00
DAV: 8 -0.649525917345E+03 0.18190E-01 -0.15960E-01 1856 0.384E-01 0.474E+00
DAV: 9 -0.649464910034E+03 0.61007E-01 -0.16372E-01 1696 0.257E-01 0.247E+00
DAV: 10 -0.649461154553E+03 0.37555E-02 -0.16935E-02 1664 0.154E-01 0.214E+00
DAV: 11 -0.649458185974E+03 0.29686E-02 -0.60305E-03 1856 0.819E-02 0.197E+00
DAV: 12 -0.649448717484E+03 0.94685E-02 -0.28742E-02 1888 0.946E-02 0.602E-01
DAV: 13 -0.649449349433E+03 -0.63195E-03 -0.30361E-02 1728 0.932E-02 0.580E-01
DAV: 14 -0.649449012282E+03 0.33715E-03 -0.27841E-03 1600 0.535E-02 0.326E-01
DAV: 15 -0.649448971634E+03 0.40648E-04 -0.67748E-03 1504 0.308E-02 0.268E-01
DAV: 16 -0.649448829556E+03 0.14208E-03 -0.13259E-03 1056 0.224E-02 0.425E-02
DAV: 17 -0.649448881660E+03 -0.52104E-04 -0.35960E-04 1024 0.122E-02
13 F= -.65900910E+03 E0= -.65896803E+03 d E =-.421055E+00
curvature: -1.03 expect dE=-0.133E+01 dE for cont linesearch -0.509E-04
trial: gam= 0.87733 g(F)= 0.129E+01 g(S)= 0.000E+00 ort =-0.156E-01 (trialstep = 0.254E+00)
search vector abs. value= 0.505E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649596085916E+03 -0.14726E+00 -0.57884E+01 1408 0.138E+01 0.303E+00
DAV: 2 -0.649895742002E+03 -0.29966E+00 -0.31465E+00 1664 0.232E+00 0.496E+00
DAV: 3 -0.649930922186E+03 -0.35180E-01 -0.74931E+00 1824 0.101E+00 0.430E+00
DAV: 4 -0.650200147418E+03 -0.26923E+00 -0.52715E+00 1856 0.797E-01 0.962E+00
DAV: 5 -0.649728973349E+03 0.47117E+00 -0.18829E+00 1856 0.639E-01 0.203E+00
DAV: 6 -0.649715980240E+03 0.12993E-01 -0.25164E-01 1728 0.397E-01 0.859E-01
DAV: 7 -0.649744643034E+03 -0.28663E-01 -0.25559E-01 1728 0.326E-01 0.237E+00
DAV: 8 -0.649714595139E+03 0.30048E-01 -0.13773E-01 1760 0.217E-01 0.917E-01
DAV: 9 -0.649711638607E+03 0.29565E-02 -0.93948E-03 1600 0.109E-01 0.356E-01
DAV: 10 -0.649711366500E+03 0.27211E-03 -0.30193E-03 1664 0.591E-02 0.986E-02
DAV: 11 -0.649711537441E+03 -0.17094E-03 -0.14257E-03 1568 0.371E-02 0.180E-01
DAV: 12 -0.649711392014E+03 0.14543E-03 -0.78640E-04 1216 0.270E-02 0.923E-02
DAV: 13 -0.649711402968E+03 -0.10954E-04 -0.17395E-04 1088 0.177E-02
14 F= -.65924690E+03 E0= -.65920631E+03 d E =-.237803E+00
trial-energy change: -0.237803 1 .order -0.238479 -0.324756 -0.152202
step: 0.4888(harm= 0.4782) dis= 0.04516 next Energy= -659.316672 (dE=-0.308E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649706517104E+03 0.48749E-02 -0.49376E+01 1408 0.128E+01 0.272E+00
DAV: 2 -0.650005949422E+03 -0.29943E+00 -0.30508E+00 1664 0.216E+00 0.504E+00
DAV: 3 -0.649969057334E+03 0.36892E-01 -0.61991E+00 1792 0.925E-01 0.388E+00
DAV: 4 -0.650132147816E+03 -0.16309E+00 -0.36725E+00 1824 0.700E-01 0.909E+00
DAV: 5 -0.649804193300E+03 0.32795E+00 -0.17751E+00 1824 0.549E-01 0.130E+00
DAV: 6 -0.649809087260E+03 -0.48940E-02 -0.12162E-01 1664 0.344E-01 0.832E-01
DAV: 7 -0.649813915773E+03 -0.48285E-02 -0.64758E-02 1824 0.262E-01 0.131E+00
DAV: 8 -0.649806900779E+03 0.70150E-02 -0.35329E-02 1824 0.163E-01 0.720E-01
DAV: 9 -0.649804794426E+03 0.21064E-02 -0.50259E-03 1600 0.861E-02 0.292E-01
DAV: 10 -0.649804629533E+03 0.16489E-03 -0.17287E-03 1728 0.462E-02 0.129E-01
DAV: 11 -0.649804667669E+03 -0.38136E-04 -0.44904E-04 1440 0.251E-02
15 F= -.65931729E+03 E0= -.65927699E+03 d E =-.308192E+00
curvature: -0.94 expect dE=-0.945E+00 dE for cont linesearch -0.838E-06
trial: gam= 0.75353 g(F)= 0.100E+01 g(S)= 0.000E+00 ort = 0.212E-02 (trialstep = 0.301E+00)
search vector abs. value= 0.387E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649944269707E+03 -0.13964E+00 -0.62422E+01 1408 0.143E+01 0.267E+00
DAV: 2 -0.650300561964E+03 -0.35629E+00 -0.39143E+00 1696 0.237E+00 0.501E+00
DAV: 3 -0.650250614044E+03 0.49948E-01 -0.48285E+00 1952 0.972E-01 0.607E+00
DAV: 4 -0.650305381617E+03 -0.54768E-01 -0.36630E+00 1824 0.699E-01 0.519E+00
DAV: 5 -0.650070676143E+03 0.23471E+00 -0.17943E+00 1632 0.606E-01 0.162E+00
DAV: 6 -0.650065591031E+03 0.50851E-02 -0.18394E-01 1664 0.309E-01 0.828E-01
DAV: 7 -0.650071578874E+03 -0.59878E-02 -0.53363E-02 1792 0.230E-01 0.156E+00
DAV: 8 -0.650062350255E+03 0.92286E-02 -0.43565E-02 1856 0.153E-01 0.413E-01
DAV: 9 -0.650062136543E+03 0.21371E-03 -0.10651E-02 1696 0.830E-02 0.332E-01
DAV: 10 -0.650061776198E+03 0.36035E-03 -0.44586E-03 1536 0.472E-02 0.160E-01
DAV: 11 -0.650061644806E+03 0.13139E-03 -0.50454E-04 1312 0.266E-02 0.514E-02
DAV: 12 -0.650061659944E+03 -0.15138E-04 -0.13397E-04 1056 0.181E-02
16 F= -.65955235E+03 E0= -.65951136E+03 d E =-.235062E+00
trial-energy change: -0.235062 1 .order -0.235568 -0.302113 -0.169022
step: 0.7049(harm= 0.6833) dis= 0.05804 next Energy= -659.664513 (dE=-0.347E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.649984655947E+03 0.76989E-01 -0.11238E+02 1408 0.192E+01 0.359E+00
DAV: 2 -0.650455202785E+03 -0.47055E+00 -0.52864E+00 1728 0.312E+00 0.435E+00
DAV: 3 -0.650520951005E+03 -0.65748E-01 -0.71841E+00 1920 0.126E+00 0.521E+00
DAV: 4 -0.650272995111E+03 0.24796E+00 -0.23208E+00 1664 0.793E-01 0.500E+00
DAV: 5 -0.650204851096E+03 0.68144E-01 -0.46823E-01 1632 0.322E-01 0.120E+00
DAV: 6 -0.650216549059E+03 -0.11698E-01 -0.22475E-01 1952 0.374E-01 0.245E+00
DAV: 7 -0.650221399564E+03 -0.48505E-02 -0.50806E-01 1856 0.356E-01 0.235E+00
DAV: 8 -0.650215975653E+03 0.54239E-02 -0.41364E-02 1760 0.223E-01 0.259E+00
DAV: 9 -0.650201869818E+03 0.14106E-01 -0.49461E-02 1856 0.135E-01 0.918E-01
DAV: 10 -0.650200483738E+03 0.13861E-02 -0.95129E-03 1568 0.754E-02 0.646E-01
DAV: 11 -0.650199747153E+03 0.73658E-03 -0.32632E-03 1600 0.395E-02 0.440E-01
DAV: 12 -0.650199424897E+03 0.32226E-03 -0.49575E-03 1376 0.362E-02 0.150E-01
DAV: 13 -0.650199459054E+03 -0.34157E-04 -0.72071E-04 1440 0.357E-02
17 F= -.65966087E+03 E0= -.65961919E+03 d E =-.343582E+00
curvature: -1.31 expect dE=-0.127E+01 dE for cont linesearch -0.212E-03
trial: gam= 1.04716 g(F)= 0.968E+00 g(S)= 0.000E+00 ort =-0.250E-01 (trialstep = 0.286E+00)
search vector abs. value= 0.516E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650288509483E+03 -0.89085E-01 -0.76713E+01 1408 0.158E+01 0.350E+00
DAV: 2 -0.651501554686E+03 -0.12130E+01 -0.13437E+01 1696 0.296E+00 0.103E+01
DAV: 3 -0.650617727221E+03 0.88383E+00 -0.67875E+00 1920 0.126E+00 0.799E+00
DAV: 4 -0.650648317578E+03 -0.30590E-01 -0.69461E+00 1664 0.919E-01 0.491E+00
DAV: 5 -0.650475143384E+03 0.17317E+00 -0.21799E+00 1568 0.689E-01 0.419E+00
DAV: 6 -0.650430183562E+03 0.44960E-01 -0.82345E-01 1696 0.391E-01 0.150E+00
DAV: 7 -0.650420052704E+03 0.10131E-01 -0.68980E-02 1600 0.286E-01 0.384E-01
DAV: 8 -0.650426950504E+03 -0.68978E-02 -0.64227E-02 1728 0.171E-01 0.158E+00
DAV: 9 -0.650419768186E+03 0.71823E-02 -0.57658E-02 1728 0.109E-01 0.357E-01
DAV: 10 -0.650419805379E+03 -0.37193E-04 -0.75459E-03 1536 0.553E-02 0.309E-01
DAV: 11 -0.650419662555E+03 0.14282E-03 -0.26826E-03 1408 0.370E-02 0.132E-01
DAV: 12 -0.650419606770E+03 0.55785E-04 -0.64258E-04 1152 0.222E-02
18 F= -.65985981E+03 E0= -.65981666E+03 d E =-.198941E+00
trial-energy change: -0.198941 1 .order -0.198107 -0.269894 -0.126320
step: 0.5233(harm= 0.5384) dis= 0.05005 next Energy= -659.912526 (dE=-0.252E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650400473683E+03 0.19189E-01 -0.52521E+01 1408 0.131E+01 0.288E+00
DAV: 2 -0.651321315950E+03 -0.92084E+00 -0.96824E+00 1696 0.242E+00 0.101E+01
DAV: 3 -0.650545522346E+03 0.77579E+00 -0.45913E+00 1856 0.104E+00 0.505E+00
DAV: 4 -0.650786528460E+03 -0.24101E+00 -0.43905E+00 1696 0.792E-01 0.502E+00
DAV: 5 -0.650510335208E+03 0.27619E+00 -0.86599E-01 1536 0.615E-01 0.297E+00
DAV: 6 -0.650500632762E+03 0.97024E-02 -0.34285E-01 1696 0.322E-01 0.152E+00
DAV: 7 -0.650494211472E+03 0.64213E-02 -0.10971E-01 1600 0.244E-01 0.945E-01
DAV: 8 -0.650493814041E+03 0.39743E-03 -0.59047E-02 1664 0.161E-01 0.742E-01
DAV: 9 -0.650491183189E+03 0.26309E-02 -0.25043E-02 1536 0.104E-01 0.468E-01
DAV: 10 -0.650490747038E+03 0.43615E-03 -0.58741E-03 1600 0.516E-02 0.149E-01
DAV: 11 -0.650490760370E+03 -0.13332E-04 -0.57149E-04 1440 0.284E-02
19 F= -.65991350E+03 E0= -.65986949E+03 d E =-.252626E+00
curvature: -1.47 expect dE=-0.913E+00 dE for cont linesearch -0.329E-04
trial: gam= 0.59067 g(F)= 0.621E+00 g(S)= 0.000E+00 ort = 0.107E-01 (trialstep = 0.334E+00)
search vector abs. value= 0.244E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650589728348E+03 -0.98981E-01 -0.42139E+01 1408 0.116E+01 0.199E+00
DAV: 2 -0.650871339112E+03 -0.28161E+00 -0.26383E+00 1696 0.184E+00 0.763E+00
DAV: 3 -0.650713911757E+03 0.15743E+00 -0.34795E+00 1856 0.628E-01 0.429E+00
DAV: 4 -0.650856901030E+03 -0.14299E+00 -0.22124E+00 1760 0.580E-01 0.469E+00
DAV: 5 -0.650664294727E+03 0.19261E+00 -0.72248E-01 1632 0.467E-01 0.812E-01
DAV: 6 -0.650670154569E+03 -0.58598E-02 -0.21117E-01 1664 0.254E-01 0.770E-01
DAV: 7 -0.650664589394E+03 0.55652E-02 -0.16473E-01 1568 0.219E-01 0.660E-01
DAV: 8 -0.650662100623E+03 0.24888E-02 -0.19430E-02 1856 0.162E-01 0.513E-01
DAV: 9 -0.650661257079E+03 0.84354E-03 -0.59924E-03 1728 0.803E-02 0.161E-01
DAV: 10 -0.650661161516E+03 0.95564E-04 -0.10150E-03 1536 0.378E-02 0.107E-01
DAV: 11 -0.650661143319E+03 0.18197E-04 -0.24155E-04 1280 0.243E-02
20 F= -.66007729E+03 E0= -.66003337E+03 d E =-.163795E+00
trial-energy change: -0.163795 1 .order -0.163965 -0.209426 -0.118504
step: 0.7689(harm= 0.7689) dis= 0.05057 next Energy= -660.154688 (dE=-0.241E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650621316927E+03 0.39845E-01 -0.71602E+01 1408 0.150E+01 0.254E+00
DAV: 2 -0.650945797744E+03 -0.32448E+00 -0.31143E+00 1728 0.235E+00 0.778E+00
DAV: 3 -0.650854283230E+03 0.91515E-01 -0.50463E+00 1952 0.756E-01 0.474E+00
DAV: 4 -0.650866958997E+03 -0.12676E-01 -0.14937E+00 1760 0.596E-01 0.403E+00
DAV: 5 -0.650762326195E+03 0.10463E+00 -0.90512E-01 1664 0.403E-01 0.215E+00
DAV: 6 -0.650759901679E+03 0.24245E-02 -0.46972E-01 1664 0.315E-01 0.102E+00
DAV: 7 -0.650752071454E+03 0.78302E-02 -0.29189E-01 1600 0.295E-01 0.148E+00
DAV: 8 -0.650745724368E+03 0.63471E-02 -0.25152E-02 1888 0.197E-01 0.833E-01
DAV: 9 -0.650744131641E+03 0.15927E-02 -0.19393E-02 1792 0.904E-02 0.279E-01
DAV: 10 -0.650744209723E+03 -0.78082E-04 -0.14481E-03 1568 0.527E-02 0.292E-01
DAV: 11 -0.650743994738E+03 0.21499E-03 -0.17408E-03 1472 0.312E-02 0.365E-02
DAV: 12 -0.650744066204E+03 -0.71466E-04 -0.10756E-04 1152 0.205E-02
21 F= -.66015165E+03 E0= -.66010770E+03 d E =-.238155E+00
curvature: -1.49 expect dE=-0.127E+01 dE for cont linesearch -0.608E-04
trial: gam= 1.39234 g(F)= 0.853E+00 g(S)= 0.000E+00 ort =-0.996E-02 (trialstep = 0.185E+00)
search vector abs. value= 0.555E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650827602969E+03 -0.83608E-01 -0.29225E+01 1408 0.954E+00 0.191E+00
DAV: 2 -0.651167194798E+03 -0.33959E+00 -0.35944E+00 1568 0.157E+00 0.524E+00
DAV: 3 -0.650967287572E+03 0.19991E+00 -0.25395E+00 1920 0.716E-01 0.573E+00
DAV: 4 -0.650947489858E+03 0.19798E-01 -0.21758E+00 1760 0.458E-01 0.362E+00
DAV: 5 -0.650889551511E+03 0.57938E-01 -0.10222E+00 1600 0.394E-01 0.147E+00
DAV: 6 -0.650886276133E+03 0.32754E-02 -0.28676E-01 1632 0.238E-01 0.104E+00
DAV: 7 -0.650893938153E+03 -0.76620E-02 -0.14732E-01 1600 0.165E-01 0.168E+00
DAV: 8 -0.650878084029E+03 0.15854E-01 -0.63706E-02 1696 0.123E-01 0.278E-01
DAV: 9 -0.650878322404E+03 -0.23837E-03 -0.36332E-03 1696 0.582E-02 0.134E-01
DAV: 10 -0.650878382684E+03 -0.60280E-04 -0.35126E-04 1152 0.268E-02
22 F= -.66027909E+03 E0= -.66023499E+03 d E =-.127442E+00
trial-energy change: -0.127442 1 .order -0.127385 -0.154980 -0.099789
step: 0.5189(harm= 0.5189) dis= 0.05122 next Energy= -660.369250 (dE=-0.218E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.650811592512E+03 0.66730E-01 -0.95481E+01 1408 0.172E+01 0.327E+00
DAV: 2 -0.651524053815E+03 -0.71246E+00 -0.83841E+00 1600 0.278E+00 0.675E+00
DAV: 3 -0.651375973106E+03 0.14808E+00 -0.72974E+00 2048 0.123E+00 0.943E+00
DAV: 4 -0.651146591420E+03 0.22938E+00 -0.59299E+00 1792 0.782E-01 0.446E+00
DAV: 5 -0.651022432690E+03 0.12416E+00 -0.22112E+00 1664 0.639E-01 0.280E+00
DAV: 6 -0.651058198607E+03 -0.35766E-01 -0.19689E+00 1760 0.494E-01 0.349E+00
DAV: 7 -0.650995636705E+03 0.62562E-01 -0.18021E-01 1696 0.283E-01 0.165E+00
DAV: 8 -0.650988852214E+03 0.67845E-02 -0.76033E-02 1664 0.142E-01 0.109E+00
DAV: 9 -0.650985184375E+03 0.36678E-02 -0.28192E-02 1664 0.870E-02 0.567E-01
DAV: 10 -0.650985598052E+03 -0.41368E-03 -0.38351E-02 1760 0.769E-02 0.587E-01
DAV: 11 -0.650984447148E+03 0.11509E-02 -0.17198E-03 1504 0.470E-02 0.255E-01
DAV: 12 -0.650984308526E+03 0.13862E-03 -0.15485E-03 1152 0.237E-02 0.300E-02
DAV: 13 -0.650984401218E+03 -0.92692E-04 -0.16026E-04 1088 0.156E-02
23 F= -.66037254E+03 E0= -.66032829E+03 d E =-.220885E+00
curvature: -1.72 expect dE=-0.141E+01 dE for cont linesearch -0.128E-03
trial: gam= 0.85506 g(F)= 0.823E+00 g(S)= 0.000E+00 ort = 0.204E-01 (trialstep = 0.252E+00)
search vector abs. value= 0.491E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651070665874E+03 -0.86357E-01 -0.50760E+01 1408 0.128E+01 0.249E+00
DAV: 2 -0.651768266548E+03 -0.69760E+00 -0.80654E+00 1664 0.221E+00 0.779E+00
DAV: 3 -0.651549724929E+03 0.21854E+00 -0.64621E+00 1888 0.965E-01 0.948E+00
DAV: 4 -0.651172317091E+03 0.37741E+00 -0.29486E+00 1696 0.719E-01 0.242E+00
DAV: 5 -0.651202178733E+03 -0.29862E-01 -0.11814E+00 1600 0.425E-01 0.291E+00
DAV: 6 -0.651212250865E+03 -0.10072E-01 -0.17773E+00 1664 0.419E-01 0.316E+00
DAV: 7 -0.651161305345E+03 0.50946E-01 -0.80112E-02 1696 0.249E-01 0.108E+00
DAV: 8 -0.651160315137E+03 0.99021E-03 -0.33773E-02 1632 0.106E-01 0.909E-01
DAV: 9 -0.651156156816E+03 0.41583E-02 -0.14064E-02 1600 0.756E-02 0.209E-01
DAV: 10 -0.651157161929E+03 -0.10051E-02 -0.10211E-02 1664 0.526E-02 0.461E-01
DAV: 11 -0.651156305452E+03 0.85648E-03 -0.26188E-03 1184 0.343E-02 0.109E-01
DAV: 12 -0.651156355156E+03 -0.49704E-04 -0.10639E-04 1088 0.169E-02
24 F= -.66053542E+03 E0= -.66049096E+03 d E =-.162886E+00
trial-energy change: -0.162886 1 .order -0.162213 -0.211519 -0.112907
step: 0.5173(harm= 0.5397) dis= 0.04704 next Energy= -660.595832 (dE=-0.223E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651132799975E+03 0.23505E-01 -0.56591E+01 1408 0.135E+01 0.262E+00
DAV: 2 -0.651845418196E+03 -0.71262E+00 -0.79304E+00 1664 0.229E+00 0.842E+00
DAV: 3 -0.651578535799E+03 0.26688E+00 -0.66818E+00 1952 0.980E-01 0.933E+00
DAV: 4 -0.651277694410E+03 0.30084E+00 -0.38267E+00 1728 0.712E-01 0.329E+00
DAV: 5 -0.651270569548E+03 0.71249E-02 -0.15906E+00 1568 0.464E-01 0.280E+00
DAV: 6 -0.651258157839E+03 0.12412E-01 -0.11593E+00 1664 0.379E-01 0.236E+00
DAV: 7 -0.651234082470E+03 0.24075E-01 -0.29654E-02 1728 0.225E-01 0.892E-01
DAV: 8 -0.651232603440E+03 0.14790E-02 -0.39644E-02 1664 0.108E-01 0.623E-01
DAV: 9 -0.651230082711E+03 0.25207E-02 -0.12272E-02 1600 0.720E-02 0.109E-01
DAV: 10 -0.651230290416E+03 -0.20771E-03 -0.15707E-03 1568 0.378E-02 0.162E-01
DAV: 11 -0.651230222015E+03 0.68401E-04 -0.21227E-04 1120 0.224E-02
25 F= -.66059992E+03 E0= -.66055541E+03 d E =-.227380E+00
curvature: -1.57 expect dE=-0.676E+00 dE for cont linesearch -0.326E-03
trial: gam= 0.50941 g(F)= 0.431E+00 g(S)= 0.000E+00 ort = 0.320E-01 (trialstep = 0.305E+00)
search vector abs. value= 0.174E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651295954779E+03 -0.65664E-01 -0.25527E+01 1408 0.922E+00 0.199E+00
DAV: 2 -0.651600785330E+03 -0.30483E+00 -0.26935E+00 1632 0.152E+00 0.815E+00
DAV: 3 -0.651376848922E+03 0.22394E+00 -0.33591E+00 2048 0.626E-01 0.370E+00
DAV: 4 -0.651533064223E+03 -0.15622E+00 -0.22865E+00 1568 0.575E-01 0.430E+00
DAV: 5 -0.651354122053E+03 0.17894E+00 -0.79424E-01 1632 0.473E-01 0.961E-01
DAV: 6 -0.651344010568E+03 0.10111E-01 -0.21967E-01 1568 0.242E-01 0.543E-01
DAV: 7 -0.651342906721E+03 0.11038E-02 -0.68790E-02 1568 0.165E-01 0.659E-01
DAV: 8 -0.651341185916E+03 0.17208E-02 -0.20956E-02 1856 0.111E-01 0.293E-01
DAV: 9 -0.651341008218E+03 0.17770E-03 -0.40679E-03 1632 0.408E-02 0.808E-02
DAV: 10 -0.651341044276E+03 -0.36059E-04 -0.57317E-04 1184 0.189E-02
26 F= -.66070533E+03 E0= -.66066080E+03 d E =-.105412E+00
trial-energy change: -0.105412 1 .order -0.105087 -0.136392 -0.073781
step: 0.6639(harm= 0.6639) dis= 0.03477 next Energy= -660.748476 (dE=-0.149E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651327783112E+03 0.13225E-01 -0.35408E+01 1408 0.109E+01 0.240E+00
DAV: 2 -0.651737170226E+03 -0.40939E+00 -0.38111E+00 1664 0.182E+00 0.912E+00
DAV: 3 -0.651440100148E+03 0.29707E+00 -0.46283E+00 1984 0.762E-01 0.337E+00
DAV: 4 -0.651497015797E+03 -0.56916E-01 -0.16229E+00 1536 0.538E-01 0.487E+00
DAV: 5 -0.651415844168E+03 0.81172E-01 -0.13486E+00 1632 0.389E-01 0.163E+00
DAV: 6 -0.651394662385E+03 0.21182E-01 -0.28192E-01 1536 0.275E-01 0.600E-01
DAV: 7 -0.651392469633E+03 0.21928E-02 -0.97772E-02 1600 0.170E-01 0.582E-01
DAV: 8 -0.651390765245E+03 0.17044E-02 -0.18895E-02 1856 0.121E-01 0.188E-01
DAV: 9 -0.651390837510E+03 -0.72265E-04 -0.41255E-03 1888 0.572E-02 0.258E-01
DAV: 10 -0.651390598384E+03 0.23913E-03 -0.20518E-03 1440 0.281E-02 0.394E-02
DAV: 11 -0.651390636341E+03 -0.37957E-04 -0.18966E-04 1120 0.162E-02
27 F= -.66074860E+03 E0= -.66070391E+03 d E =-.148686E+00
curvature: -1.29 expect dE=-0.673E+00 dE for cont linesearch -0.253E-05
trial: gam= 1.28925 g(F)= 0.522E+00 g(S)= 0.000E+00 ort =-0.185E-02 (trialstep = 0.192E+00)
search vector abs. value= 0.341E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651449747938E+03 -0.59150E-01 -0.19246E+01 1408 0.789E+00 0.133E+00
DAV: 2 -0.651798771090E+03 -0.34902E+00 -0.36515E+00 1600 0.135E+00 0.643E+00
DAV: 3 -0.651550715084E+03 0.24806E+00 -0.22490E+00 1952 0.646E-01 0.513E+00
DAV: 4 -0.651501646234E+03 0.49069E-01 -0.12615E+00 1728 0.357E-01 0.202E+00
DAV: 5 -0.651494272424E+03 0.73738E-02 -0.44304E-01 1632 0.289E-01 0.803E-01
DAV: 6 -0.651483718072E+03 0.10554E-01 -0.77174E-02 1568 0.160E-01 0.465E-01
DAV: 7 -0.651486633986E+03 -0.29159E-02 -0.67385E-02 1600 0.127E-01 0.901E-01
DAV: 8 -0.651482413978E+03 0.42200E-02 -0.59717E-03 1760 0.865E-02 0.110E-01
DAV: 9 -0.651482622080E+03 -0.20810E-03 -0.18836E-03 1504 0.321E-02 0.146E-01
DAV: 10 -0.651482628211E+03 -0.61312E-05 -0.25268E-03 1088 0.220E-02 0.116E-01
DAV: 11 -0.651482573980E+03 0.54231E-04 -0.14794E-04 1024 0.126E-02
28 F= -.66083748E+03 E0= -.66079275E+03 d E =-.888776E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.088878 1 .order -0.088797 -0.099829 -0.077766
step: 0.7687(harm= 0.8695) dis= 0.05639 next Energy= -660.974451 (dE=-0.226E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651305918500E+03 0.17671E+00 -0.17239E+02 1408 0.236E+01 0.382E+00
DAV: 2 -0.652726318272E+03 -0.14204E+01 -0.16735E+01 1632 0.393E+00 0.103E+01
DAV: 3 -0.652289189912E+03 0.43713E+00 -0.12216E+01 2048 0.160E+00 0.982E+00
DAV: 4 -0.651772725950E+03 0.51646E+00 -0.62080E+00 1760 0.107E+00 0.406E+00
DAV: 5 -0.651696261257E+03 0.76465E-01 -0.27207E+00 1632 0.736E-01 0.332E+00
DAV: 6 -0.651761545781E+03 -0.65285E-01 -0.35180E+00 1600 0.638E-01 0.374E+00
DAV: 7 -0.651642538145E+03 0.11901E+00 -0.10280E-01 1600 0.371E-01 0.191E+00
DAV: 8 -0.651626221530E+03 0.16317E-01 -0.58186E-02 1696 0.223E-01 0.618E-01
DAV: 9 -0.651627041668E+03 -0.82014E-03 -0.48667E-02 1792 0.115E-01 0.635E-01
DAV: 10 -0.651626502439E+03 0.53923E-03 -0.41299E-02 1472 0.790E-02 0.420E-01
DAV: 11 -0.651628264933E+03 -0.17625E-02 -0.56646E-02 1664 0.762E-02 0.711E-01
DAV: 12 -0.651626649420E+03 0.16155E-02 -0.53885E-03 1280 0.400E-02 0.499E-01
DAV: 13 -0.651626035105E+03 0.61432E-03 -0.92201E-04 1184 0.239E-02 0.266E-01
DAV: 14 -0.651625767056E+03 0.26805E-03 -0.16708E-03 1088 0.206E-02 0.410E-02
DAV: 15 -0.651625844219E+03 -0.77162E-04 -0.15107E-04 1088 0.124E-02
29 F= -.66097180E+03 E0= -.66092704E+03 d E =-.223201E+00
curvature: -2.79 expect dE=-0.104E+01 dE for cont linesearch -0.296E-02
trial: gam= 0.53747 g(F)= 0.374E+00 g(S)= 0.000E+00 ort = 0.601E-01 (trialstep = 0.307E+00)
search vector abs. value= 0.142E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651676701458E+03 -0.50934E-01 -0.19134E+01 1408 0.810E+00 0.234E+00
DAV: 2 -0.652213620679E+03 -0.53692E+00 -0.65416E+00 1600 0.164E+00 0.518E+00
DAV: 3 -0.651801213256E+03 0.41241E+00 -0.24817E+00 1760 0.950E-01 0.563E+00
DAV: 4 -0.651753290364E+03 0.47923E-01 -0.20251E+00 1728 0.484E-01 0.308E+00
DAV: 5 -0.651724042648E+03 0.29248E-01 -0.66413E-01 1664 0.370E-01 0.170E+00
DAV: 6 -0.651755929806E+03 -0.31887E-01 -0.87890E-01 1632 0.333E-01 0.279E+00
DAV: 7 -0.651713256548E+03 0.42673E-01 -0.20717E-01 1600 0.223E-01 0.404E-01
DAV: 8 -0.651712245095E+03 0.10115E-02 -0.30884E-02 1568 0.110E-01 0.447E-01
DAV: 9 -0.651711870771E+03 0.37432E-03 -0.39878E-03 1536 0.614E-02 0.404E-01
DAV: 10 -0.651711656715E+03 0.21406E-03 -0.12731E-02 1504 0.458E-02 0.352E-01
DAV: 11 -0.651711180776E+03 0.47594E-03 -0.27952E-03 1248 0.320E-02 0.604E-02
DAV: 12 -0.651711210359E+03 -0.29584E-04 -0.16300E-04 1024 0.145E-02
30 F= -.66105808E+03 E0= -.66101313E+03 d E =-.862724E-01
trial-energy change: -0.086272 1 .order -0.085799 -0.125058 -0.046541
step: 0.4800(harm= 0.4897) dis= 0.02166 next Energy= -661.071217 (dE=-0.994E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651713622824E+03 -0.24420E-02 -0.60229E+00 1408 0.455E+00 0.127E+00
DAV: 2 -0.651906674145E+03 -0.19305E+00 -0.19305E+00 1600 0.857E-01 0.447E+00
DAV: 3 -0.651734180301E+03 0.17249E+00 -0.13537E+00 1760 0.482E-01 0.188E+00
DAV: 4 -0.651793559874E+03 -0.59380E-01 -0.93544E-01 1824 0.336E-01 0.382E+00
DAV: 5 -0.651724400306E+03 0.69160E-01 -0.33894E-01 1888 0.299E-01 0.561E-01
DAV: 6 -0.651725438095E+03 -0.10378E-02 -0.27479E-02 1632 0.144E-01 0.332E-01
DAV: 7 -0.651726249609E+03 -0.81151E-03 -0.19170E-02 1632 0.876E-02 0.356E-01
DAV: 8 -0.651725025758E+03 0.12239E-02 -0.12423E-02 1536 0.542E-02 0.156E-01
DAV: 9 -0.651724948985E+03 0.76773E-04 -0.69224E-04 1344 0.288E-02
31 F= -.66107232E+03 E0= -.66102741E+03 d E =-.100514E+00
curvature: -0.85 expect dE=-0.276E+00 dE for cont linesearch -0.623E-04
trial: gam= 0.94537 g(F)= 0.323E+00 g(S)= 0.000E+00 ort = 0.102E-01 (trialstep = 0.302E+00)
search vector abs. value= 0.161E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651762771768E+03 -0.37746E-01 -0.20945E+01 1408 0.847E+00 0.188E+00
DAV: 2 -0.651836888218E+03 -0.74116E-01 -0.67686E-01 1664 0.129E+00 0.257E+00
DAV: 3 -0.652004465100E+03 -0.16758E+00 -0.33501E+00 1728 0.589E-01 0.634E+00
DAV: 4 -0.651923850638E+03 0.80614E-01 -0.23949E+00 1696 0.508E-01 0.645E+00
DAV: 5 -0.651800856051E+03 0.12299E+00 -0.83035E-01 1696 0.314E-01 0.577E-01
DAV: 6 -0.651811989019E+03 -0.11133E-01 -0.16758E-01 1632 0.221E-01 0.678E-01
DAV: 7 -0.651804630611E+03 0.73584E-02 -0.10363E-01 1632 0.158E-01 0.244E-01
DAV: 8 -0.651804512172E+03 0.11844E-03 -0.81551E-03 1760 0.982E-02 0.359E-01
DAV: 9 -0.651804226680E+03 0.28549E-03 -0.17155E-03 1600 0.445E-02 0.177E-01
DAV: 10 -0.651804164150E+03 0.62531E-04 -0.44822E-04 1344 0.219E-02
32 F= -.66114994E+03 E0= -.66110521E+03 d E =-.776184E-01
trial-energy change: -0.077618 1 .order -0.077508 -0.100238 -0.054777
step: 0.6649(harm= 0.6649) dis= 0.03223 next Energy= -661.182827 (dE=-0.111E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651780098002E+03 0.24129E-01 -0.30393E+01 1408 0.102E+01 0.221E+00
DAV: 2 -0.651901229319E+03 -0.12113E+00 -0.10501E+00 1664 0.156E+00 0.319E+00
DAV: 3 -0.652058963349E+03 -0.15773E+00 -0.45004E+00 1728 0.700E-01 0.488E+00
DAV: 4 -0.651941270969E+03 0.11769E+00 -0.17043E+00 1600 0.513E-01 0.612E+00
DAV: 5 -0.651840115768E+03 0.10116E+00 -0.60748E-01 1728 0.278E-01 0.823E-01
DAV: 6 -0.651850818505E+03 -0.10703E-01 -0.24916E-01 1536 0.240E-01 0.812E-01
DAV: 7 -0.651842122551E+03 0.86960E-02 -0.10875E-01 1664 0.185E-01 0.660E-01
DAV: 8 -0.651840750883E+03 0.13717E-02 -0.79841E-03 1856 0.113E-01 0.471E-01
DAV: 9 -0.651840253812E+03 0.49707E-03 -0.29145E-03 1600 0.436E-02 0.138E-01
DAV: 10 -0.651840275943E+03 -0.22131E-04 -0.29596E-04 1248 0.225E-02
33 F= -.66118400E+03 E0= -.66113934E+03 d E =-.111678E+00
curvature: -1.61 expect dE=-0.838E+00 dE for cont linesearch -0.227E-04
trial: gam= 1.52721 g(F)= 0.519E+00 g(S)= 0.000E+00 ort = 0.477E-02 (trialstep = 0.141E+00)
search vector abs. value= 0.430E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651886305436E+03 -0.46052E-01 -0.12320E+01 1408 0.652E+00 0.125E+00
DAV: 2 -0.652218425796E+03 -0.33212E+00 -0.25673E+00 1664 0.125E+00 0.427E+00
DAV: 3 -0.651907147943E+03 0.31128E+00 -0.49766E-01 1696 0.673E-01 0.489E-01
DAV: 4 -0.651912597154E+03 -0.54492E-02 -0.57270E-02 1664 0.254E-01 0.962E-01
DAV: 5 -0.651915867214E+03 -0.32701E-02 -0.15374E-01 1696 0.144E-01 0.186E+00
DAV: 6 -0.651909358688E+03 0.65085E-02 -0.94943E-02 1664 0.132E-01 0.425E-01
DAV: 7 -0.651908342389E+03 0.10163E-02 -0.27330E-02 1600 0.987E-02 0.236E-01
DAV: 8 -0.651908109709E+03 0.23268E-03 -0.33306E-03 1728 0.718E-02 0.191E-01
DAV: 9 -0.651908191106E+03 -0.81397E-04 -0.17258E-03 1536 0.465E-02 0.220E-01
DAV: 10 -0.651908342095E+03 -0.15099E-03 -0.25604E-03 1248 0.322E-02 0.288E-01
DAV: 11 -0.651908109573E+03 0.23252E-03 -0.21402E-03 1152 0.285E-02 0.179E-01
DAV: 12 -0.651907982644E+03 0.12693E-03 -0.17116E-04 1024 0.153E-02 0.143E-02
DAV: 13 -0.651907998023E+03 -0.15379E-04 -0.16224E-05 1056 0.611E-03
34 F= -.66125041E+03 E0= -.66120578E+03 d E =-.664129E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.066413 1 .order -0.066337 -0.073954 -0.058719
step: 0.5621(harm= 0.6822) dis= 0.04547 next Energy= -661.363496 (dE=-0.179E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651817535642E+03 0.90447E-01 -0.11054E+02 1408 0.195E+01 0.375E+00
DAV: 2 -0.653460925771E+03 -0.16434E+01 -0.17984E+01 1664 0.373E+00 0.771E+00
DAV: 3 -0.652147803859E+03 0.13131E+01 -0.49204E+00 1856 0.197E+00 0.566E+00
DAV: 4 -0.652113601395E+03 0.34202E-01 -0.31516E+00 1664 0.785E-01 0.403E+00
DAV: 5 -0.652028336137E+03 0.85265E-01 -0.54576E-01 1696 0.558E-01 0.117E+00
DAV: 6 -0.652026066985E+03 0.22692E-02 -0.26174E-01 1536 0.283E-01 0.109E+00
DAV: 7 -0.652024549320E+03 0.15177E-02 -0.24908E-01 1536 0.222E-01 0.112E+00
DAV: 8 -0.652055178651E+03 -0.30629E-01 -0.55816E-01 1568 0.282E-01 0.263E+00
DAV: 9 -0.652040307828E+03 0.14871E-01 -0.94098E-01 1664 0.296E-01 0.231E+00
DAV: 10 -0.652016718682E+03 0.23589E-01 -0.12590E-01 1632 0.154E-01 0.151E-01
DAV: 11 -0.652017035631E+03 -0.31695E-03 -0.13730E-03 1568 0.538E-02 0.607E-02
DAV: 12 -0.652017170232E+03 -0.13460E-03 -0.24822E-04 1248 0.252E-02 0.117E-01
DAV: 13 -0.652017198591E+03 -0.28359E-04 -0.61529E-05 1024 0.153E-02
35 F= -.66135537E+03 E0= -.66131139E+03 d E =-.171377E+00
curvature: -2.65 expect dE=-0.786E+00 dE for cont linesearch -0.377E-02
ZBRENT: extrapolating
opt : 0.6592 next Energy= -661.359165 (dE=-0.175E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652012144790E+03 0.50254E-02 -0.58584E+00 1408 0.450E+00 0.840E-01
DAV: 2 -0.652193993575E+03 -0.18185E+00 -0.13242E+00 1664 0.841E-01 0.394E+00
DAV: 3 -0.652022692869E+03 0.17130E+00 -0.59738E-01 1696 0.457E-01 0.809E-01
DAV: 4 -0.652050380936E+03 -0.27688E-01 -0.34530E-01 1728 0.225E-01 0.324E+00
DAV: 5 -0.652022571447E+03 0.27809E-01 -0.23577E-01 1824 0.184E-01 0.527E-01
DAV: 6 -0.652023151942E+03 -0.58049E-03 -0.14248E-02 1664 0.997E-02 0.246E-01
DAV: 7 -0.652022865010E+03 0.28693E-03 -0.55965E-03 1600 0.628E-02 0.303E-01
DAV: 8 -0.652022613594E+03 0.25142E-03 -0.27092E-03 1728 0.557E-02 0.201E-01
DAV: 9 -0.652022520549E+03 0.93045E-04 -0.11481E-03 1216 0.311E-02 0.842E-02
DAV: 10 -0.652022509277E+03 0.11272E-04 -0.12971E-04 1024 0.153E-02
36 F= -.66135964E+03 E0= -.66131567E+03 d E =-.175640E+00
curvature: -2.67 expect dE=-0.102E+01 dE for cont linesearch -0.440E-05
trial: gam= 0.71165 g(F)= 0.383E+00 g(S)= 0.000E+00 ort = 0.266E-02 (trialstep = 0.244E+00)
search vector abs. value= 0.256E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652064038921E+03 -0.41518E-01 -0.21240E+01 1408 0.867E+00 0.156E+00
DAV: 2 -0.652218660134E+03 -0.15462E+00 -0.15494E+00 1728 0.143E+00 0.391E+00
DAV: 3 -0.652167840995E+03 0.50819E-01 -0.19847E+00 1920 0.577E-01 0.421E+00
DAV: 4 -0.652131630618E+03 0.36210E-01 -0.12437E+00 1696 0.405E-01 0.162E+00
DAV: 5 -0.652117091342E+03 0.14539E-01 -0.17274E-01 1600 0.239E-01 0.152E+00
DAV: 6 -0.652114523306E+03 0.25680E-02 -0.20705E-01 1728 0.156E-01 0.194E+00
DAV: 7 -0.652108277370E+03 0.62459E-02 -0.16031E-01 1856 0.166E-01 0.101E+00
DAV: 8 -0.652106330460E+03 0.19469E-02 -0.14299E-02 1824 0.102E-01 0.238E-01
DAV: 9 -0.652106241230E+03 0.89230E-04 -0.19256E-03 1664 0.470E-02 0.528E-02
DAV: 10 -0.652106270678E+03 -0.29447E-04 -0.21096E-04 1248 0.217E-02
37 F= -.66143653E+03 E0= -.66139277E+03 d E =-.768944E-01
trial-energy change: -0.076894 1 .order -0.076614 -0.093985 -0.059243
step: 0.6608(harm= 0.6608) dis= 0.04364 next Energy= -661.486761 (dE=-0.127E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652044384206E+03 0.61857E-01 -0.61760E+01 1408 0.148E+01 0.263E+00
DAV: 2 -0.652408853496E+03 -0.36447E+00 -0.40090E+00 1728 0.243E+00 0.460E+00
DAV: 3 -0.652364138066E+03 0.44715E-01 -0.50022E+00 1824 0.982E-01 0.550E+00
DAV: 4 -0.652257374776E+03 0.10676E+00 -0.27648E+00 1664 0.663E-01 0.479E+00
DAV: 5 -0.652208885660E+03 0.48489E-01 -0.82758E-01 1728 0.374E-01 0.217E+00
DAV: 6 -0.652176269317E+03 0.32616E-01 -0.28296E-01 1792 0.351E-01 0.167E+00
DAV: 7 -0.652181216153E+03 -0.49468E-02 -0.31306E-01 1696 0.277E-01 0.213E+00
DAV: 8 -0.652168580573E+03 0.12636E-01 -0.84848E-02 1792 0.184E-01 0.439E-01
DAV: 9 -0.652168444967E+03 0.13561E-03 -0.54019E-03 1792 0.800E-02 0.186E-01
DAV: 10 -0.652168366190E+03 0.78777E-04 -0.77369E-04 1504 0.366E-02
38 F= -.66148678E+03 E0= -.66144343E+03 d E =-.127140E+00
curvature: -2.20 expect dE=-0.905E+00 dE for cont linesearch -0.102E-04
trial: gam= 1.07539 g(F)= 0.411E+00 g(S)= 0.000E+00 ort =-0.344E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.337E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652207699931E+03 -0.39255E-01 -0.26647E+01 1408 0.973E+00 0.170E+00
DAV: 2 -0.652366261276E+03 -0.15856E+00 -0.17757E+00 1728 0.157E+00 0.467E+00
DAV: 3 -0.652314231292E+03 0.52030E-01 -0.20333E+00 1920 0.581E-01 0.404E+00
DAV: 4 -0.652274525765E+03 0.39706E-01 -0.69329E-01 1696 0.406E-01 0.133E+00
DAV: 5 -0.652266839329E+03 0.76864E-02 -0.11508E-01 1568 0.225E-01 0.845E-01
DAV: 6 -0.652287339878E+03 -0.20501E-01 -0.24173E-01 1632 0.178E-01 0.229E+00
DAV: 7 -0.652263301908E+03 0.24038E-01 -0.10791E-01 1632 0.171E-01 0.619E-01
DAV: 8 -0.652263232618E+03 0.69290E-04 -0.97388E-03 1824 0.104E-01 0.390E-01
DAV: 9 -0.652262752899E+03 0.47972E-03 -0.15231E-03 1568 0.479E-02 0.123E-01