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 : 4 types and 96 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 0.315590859679E+04 0.31559E+04 -0.16613E+05 1792 0.156E+03
DAV: 2 -0.784062534403E+02 -0.32343E+04 -0.30906E+04 2560 0.319E+02
DAV: 3 -0.549389657448E+03 -0.47098E+03 -0.46866E+03 2176 0.129E+02
DAV: 4 -0.559125791169E+03 -0.97361E+01 -0.96970E+01 2272 0.214E+01
DAV: 5 -0.559344659028E+03 -0.21887E+00 -0.21852E+00 2336 0.295E+00 0.918E+01
DAV: 6 -0.498216181560E+03 0.61128E+02 -0.20893E+02 2304 0.316E+01 0.438E+01
DAV: 7 -0.499615741897E+03 -0.13996E+01 -0.20327E+01 2272 0.125E+01 0.251E+01
DAV: 8 -0.503635804747E+03 -0.40201E+01 -0.70540E+01 2208 0.150E+01 0.153E+01
DAV: 9 -0.501422127300E+03 0.22137E+01 -0.48438E+00 2336 0.528E+00 0.831E+00
DAV: 10 -0.498065941762E+03 0.33562E+01 -0.24441E+00 2304 0.606E+00 0.480E+00
DAV: 11 -0.497045746183E+03 0.10202E+01 -0.73706E-01 2240 0.249E+00 0.406E+00
DAV: 12 -0.495968162631E+03 0.10776E+01 -0.11736E-01 2304 0.197E+00 0.403E+00
DAV: 13 -0.497394115441E+03 -0.14260E+01 -0.43381E-01 2528 0.491E+00 0.107E+01
DAV: 14 -0.496365314743E+03 0.10288E+01 -0.31778E-01 2240 0.126E+00 0.958E+00
DAV: 15 -0.496150847849E+03 0.21447E+00 -0.21515E-02 2176 0.366E-01 0.793E+00
DAV: 16 -0.496042490199E+03 0.10836E+00 -0.34668E-02 2368 0.211E-01 0.702E+00
DAV: 17 -0.495928991746E+03 0.11350E+00 -0.12538E-01 2272 0.233E-01 0.672E+00
DAV: 18 -0.495735940421E+03 0.19305E+00 -0.15936E-01 2240 0.603E-01 0.603E+00
DAV: 19 -0.495211218418E+03 0.52472E+00 -0.28867E-01 2464 0.977E-01 0.140E+00
DAV: 20 -0.495159596835E+03 0.51622E-01 -0.74871E-02 2208 0.568E-01 0.125E+00
DAV: 21 -0.495156937356E+03 0.26595E-02 -0.50356E-02 2304 0.229E-01 0.625E-01
DAV: 22 -0.495161851378E+03 -0.49140E-02 -0.27040E-02 2208 0.145E-01 0.950E-01
DAV: 23 -0.495166548965E+03 -0.46976E-02 -0.95254E-03 2208 0.140E-01 0.902E-01
DAV: 24 -0.495176196823E+03 -0.96479E-02 -0.11450E-01 2272 0.285E-01 0.183E+00
DAV: 25 -0.495157782573E+03 0.18414E-01 -0.10228E-03 2048 0.156E-01 0.127E-01
DAV: 26 -0.495164296695E+03 -0.65141E-02 -0.17883E-02 2176 0.100E-01 0.105E+00
DAV: 27 -0.495159104626E+03 0.51921E-02 -0.58550E-04 2272 0.776E-02 0.163E-01
DAV: 28 -0.495159565366E+03 -0.46074E-03 -0.45428E-04 2144 0.407E-02 0.113E-01
DAV: 29 -0.495164747349E+03 -0.51820E-02 -0.11729E-02 2496 0.915E-02 0.729E-01
DAV: 30 -0.495163224769E+03 0.15226E-02 -0.25114E-04 2048 0.304E-02 0.657E-01
DAV: 31 -0.495160121512E+03 0.31033E-02 -0.16499E-03 2112 0.549E-02 0.250E-01
DAV: 32 -0.495160113244E+03 0.82681E-05 -0.87034E-05 2048 0.200E-02
1 F= -.50012338E+03 E0= -.50008691E+03 d E =-.500123E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.103E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.103E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.494152854135E+03 0.10073E+01 -0.15782E+02 1792 0.264E+01 0.109E+01
DAV: 2 -0.496520737810E+03 -0.23679E+01 -0.70904E+00 2176 0.628E+00 0.120E+01
DAV: 3 -0.495410095160E+03 0.11106E+01 -0.27959E+00 2400 0.493E+00 0.648E+00
DAV: 4 -0.494796280887E+03 0.61381E+00 -0.45205E-01 2208 0.194E+00 0.460E+00
DAV: 5 -0.494404873832E+03 0.39141E+00 -0.37158E-01 2336 0.197E+00 0.214E+00
DAV: 6 -0.494357026248E+03 0.47848E-01 -0.11042E-01 2272 0.624E-01 0.183E+00
DAV: 7 -0.494361011555E+03 -0.39853E-02 -0.17317E-01 2272 0.388E-01 0.213E+00
DAV: 8 -0.494343230744E+03 0.17781E-01 -0.10941E-01 2208 0.217E-01 0.140E+00
DAV: 9 -0.494366259465E+03 -0.23029E-01 -0.11663E-02 2176 0.349E-01 0.172E+00
DAV: 10 -0.494330723187E+03 0.35536E-01 -0.16554E-02 2176 0.263E-01 0.570E-01
DAV: 11 -0.494331146032E+03 -0.42284E-03 -0.18320E-02 2208 0.209E-01 0.735E-01
DAV: 12 -0.494329015813E+03 0.21302E-02 -0.22468E-03 2176 0.898E-02 0.198E-01
DAV: 13 -0.494329323344E+03 -0.30753E-03 -0.16712E-03 2240 0.403E-02 0.278E-01
DAV: 14 -0.494329213776E+03 0.10957E-03 -0.54487E-04 2240 0.316E-02 0.215E-01
DAV: 15 -0.494329273150E+03 -0.59374E-04 -0.32183E-04 2304 0.397E-02 0.978E-02
DAV: 16 -0.494329411705E+03 -0.13856E-03 -0.45038E-04 2144 0.373E-02 0.724E-02
DAV: 17 -0.494329659902E+03 -0.24820E-03 -0.49549E-04 2048 0.304E-02 0.173E-01
DAV: 18 -0.494329618546E+03 0.41356E-04 -0.52516E-04 2144 0.199E-02 0.819E-02
DAV: 19 -0.494329670563E+03 -0.52017E-04 -0.20488E-05 1664 0.965E-03 0.208E-02
DAV: 20 -0.494329736430E+03 -0.65868E-04 -0.72620E-06 1664 0.470E-03 0.210E-02
DAV: 21 -0.494329792090E+03 -0.55660E-04 -0.52155E-06 1664 0.346E-03 0.591E-03
DAV: 22 -0.494329848400E+03 -0.56310E-04 -0.37813E-06 1664 0.233E-03 0.710E-03
DAV: 23 -0.494329875199E+03 -0.26799E-04 -0.12246E-06 1536 0.157E-03 0.311E-03
DAV: 24 -0.494329895301E+03 -0.20102E-04 -0.14175E-06 1440 0.176E-03 0.121E-03
DAV: 25 -0.494329901055E+03 -0.57542E-05 -0.49101E-07 1536 0.912E-04
2 F= -.49928783E+03 E0= -.49925382E+03 d E =0.835548E+00
trial-energy change: 0.835548 1 .order 0.874799 -1.025535 2.775132
step: 0.2824(harm= 0.2698) dis= 0.01319 next Energy= -500.269063 (dE=-0.146E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495225641695E+03 -0.89575E+00 -0.81350E+01 1792 0.189E+01 0.725E+00
DAV: 2 -0.495947285295E+03 -0.72164E+00 -0.45065E+00 2208 0.398E+00 0.611E+00
DAV: 3 -0.496242980444E+03 -0.29570E+00 -0.78594E-01 2496 0.335E+00 0.761E+00
DAV: 4 -0.495331358261E+03 0.91162E+00 -0.40202E-01 2432 0.191E+00 0.215E+00
DAV: 5 -0.495479082202E+03 -0.14772E+00 -0.73467E-01 2368 0.105E+00 0.345E+00
DAV: 6 -0.495460607073E+03 0.18475E-01 -0.56622E-01 2368 0.114E+00 0.423E+00
DAV: 7 -0.495378967966E+03 0.81639E-01 -0.46501E-01 2272 0.529E-01 0.334E+00
DAV: 8 -0.495319531722E+03 0.59436E-01 -0.25842E-01 2208 0.465E-01 0.158E+00
DAV: 9 -0.495311898502E+03 0.76332E-02 -0.33367E-02 2240 0.230E-01 0.985E-01
DAV: 10 -0.495307471602E+03 0.44269E-02 -0.39099E-03 2208 0.128E-01 0.361E-01
DAV: 11 -0.495307826024E+03 -0.35442E-03 -0.47299E-03 2144 0.128E-01 0.556E-01
DAV: 12 -0.495306606018E+03 0.12200E-02 -0.27228E-03 2304 0.661E-02 0.288E-01
DAV: 13 -0.495306992842E+03 -0.38682E-03 -0.24457E-03 2400 0.640E-02 0.456E-01
DAV: 14 -0.495306293065E+03 0.69978E-03 -0.48243E-03 2272 0.566E-02 0.242E-01
DAV: 15 -0.495306448440E+03 -0.15537E-03 -0.22676E-03 2240 0.384E-02 0.277E-01
DAV: 16 -0.495306112050E+03 0.33639E-03 -0.10876E-04 2144 0.220E-02 0.126E-01
DAV: 17 -0.495306075529E+03 0.36520E-04 -0.14267E-04 1824 0.195E-02 0.323E-02
DAV: 18 -0.495306100649E+03 -0.25119E-04 -0.22907E-05 1632 0.143E-02 0.224E-02
DAV: 19 -0.495306123604E+03 -0.22956E-04 -0.19766E-05 1504 0.878E-03 0.121E-02
DAV: 20 -0.495306160695E+03 -0.37090E-04 -0.10977E-05 1504 0.610E-03 0.405E-02
DAV: 21 -0.495306182966E+03 -0.22271E-04 -0.74570E-06 1472 0.397E-03 0.146E-02
DAV: 22 -0.495306203650E+03 -0.20684E-04 -0.15228E-06 1472 0.170E-03 0.139E-02
DAV: 23 -0.495306222285E+03 -0.18636E-04 -0.11660E-06 1472 0.175E-03 0.348E-03
DAV: 24 -0.495306235248E+03 -0.12963E-04 -0.12548E-06 1568 0.147E-03 0.955E-03
DAV: 25 -0.495306243989E+03 -0.87409E-05 -0.82046E-07 1536 0.979E-04
3 F= -.50026803E+03 E0= -.50023196E+03 d E =-.144647E+00
curvature: -0.13 expect dE=-0.315E-01 dE for cont linesearch -0.622E-05
trial: gam= 0.23473 g(F)= 0.234E+00 g(S)= 0.000E+00 ort =-0.688E-02 (trialstep = 0.856E+00)
search vector abs. value= 0.287E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495400676726E+03 -0.94441E-01 -0.19843E+01 1792 0.919E+00 0.180E+00
DAV: 2 -0.495855716123E+03 -0.45504E+00 -0.58502E-01 2176 0.217E+00 0.654E+00
DAV: 3 -0.495426634548E+03 0.42908E+00 -0.26866E-01 2208 0.122E+00 0.750E-01
DAV: 4 -0.495444244128E+03 -0.17610E-01 -0.73075E-02 2208 0.430E-01 0.190E+00
DAV: 5 -0.495462439836E+03 -0.18196E-01 -0.44296E-01 2368 0.324E-01 0.282E+00
DAV: 6 -0.495437468495E+03 0.24971E-01 -0.21551E-01 2464 0.320E-01 0.130E+00
DAV: 7 -0.495425827858E+03 0.11641E-01 -0.84205E-02 2336 0.235E-01 0.915E-01
DAV: 8 -0.495422758826E+03 0.30690E-02 -0.10466E-02 2304 0.115E-01 0.169E-01
DAV: 9 -0.495423100017E+03 -0.34119E-03 -0.17020E-03 2272 0.610E-02 0.328E-01
DAV: 10 -0.495422419799E+03 0.68022E-03 -0.91930E-04 2240 0.452E-02 0.610E-02
DAV: 11 -0.495422333942E+03 0.85856E-04 -0.39688E-04 2304 0.433E-02 0.611E-02
DAV: 12 -0.495422301721E+03 0.32221E-04 -0.15402E-04 2208 0.279E-02 0.341E-02
DAV: 13 -0.495422338559E+03 -0.36837E-04 -0.67582E-05 1888 0.207E-02 0.954E-02
DAV: 14 -0.495422299249E+03 0.39309E-04 -0.48578E-05 1728 0.140E-02 0.250E-02
DAV: 15 -0.495422305847E+03 -0.65980E-05 -0.21520E-05 1600 0.108E-02
4 F= -.50038403E+03 E0= -.50034842E+03 d E =-.116002E+00
trial-energy change: -0.116002 1 .order -0.116494 -0.198902 -0.034086
step: 1.0375(harm= 1.0336) dis= 0.02143 next Energy= -500.387628 (dE=-0.120E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495424741048E+03 -0.24418E-02 -0.88470E-01 1792 0.194E+00 0.353E-01
DAV: 2 -0.495447599757E+03 -0.22859E-01 -0.75454E-02 2176 0.408E-01 0.140E+00
DAV: 3 -0.495426634655E+03 0.20965E-01 -0.23613E-02 2304 0.222E-01 0.470E-01
DAV: 4 -0.495437762821E+03 -0.11128E-01 -0.70709E-02 2496 0.126E-01 0.182E+00
DAV: 5 -0.495425870401E+03 0.11892E-01 -0.41119E-02 2496 0.112E-01 0.116E-01
DAV: 6 -0.495425903009E+03 -0.32608E-04 -0.11543E-03 2208 0.582E-02 0.141E-01
DAV: 7 -0.495425852493E+03 0.50516E-04 -0.57729E-04 2272 0.385E-02 0.112E-01
DAV: 8 -0.495425792778E+03 0.59715E-04 -0.13461E-04 2112 0.248E-02 0.499E-02
DAV: 9 -0.495425779051E+03 0.13727E-04 -0.29105E-05 1856 0.130E-02 0.112E-02
DAV: 10 -0.495425780145E+03 -0.10934E-05 -0.95826E-06 1568 0.879E-03
5 F= -.50038753E+03 E0= -.50035203E+03 d E =-.119499E+00
curvature: -0.64 expect dE=-0.206E+00 dE for cont linesearch -0.405E-06
trial: gam= 1.37176 g(F)= 0.323E+00 g(S)= 0.000E+00 ort =-0.427E-03 (trialstep = 0.297E+00)
search vector abs. value= 0.862E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495486512088E+03 -0.60733E-01 -0.91692E+00 1792 0.623E+00 0.733E-01
DAV: 2 -0.495525830749E+03 -0.39319E-01 -0.21644E-01 2176 0.844E-01 0.225E+00
DAV: 3 -0.495506822676E+03 0.19008E-01 -0.79054E-03 2272 0.296E-01 0.105E+00
DAV: 4 -0.495499165374E+03 0.76573E-02 -0.28301E-03 2144 0.176E-01 0.253E-01
DAV: 5 -0.495500021625E+03 -0.85625E-03 -0.74385E-03 2208 0.145E-01 0.564E-01
DAV: 6 -0.495502175779E+03 -0.21542E-02 -0.33343E-02 2336 0.925E-02 0.105E+00
DAV: 7 -0.495498560323E+03 0.36155E-02 -0.14044E-02 2400 0.698E-02 0.132E-01
DAV: 8 -0.495498512306E+03 0.48017E-04 -0.64988E-04 2080 0.360E-02 0.697E-02
DAV: 9 -0.495498488288E+03 0.24018E-04 -0.18005E-04 2336 0.234E-02 0.467E-02
DAV: 10 -0.495498469233E+03 0.19055E-04 -0.41752E-05 1824 0.167E-02 0.146E-02
DAV: 11 -0.495498466310E+03 0.29229E-05 -0.16462E-05 1568 0.159E-02
6 F= -.50045884E+03 E0= -.50042347E+03 d E =-.713130E-01
trial-energy change: -0.071313 1 .order -0.071474 -0.095827 -0.047122
step: 0.5970(harm= 0.5850) dis= 0.02462 next Energy= -500.482416 (dE=-0.949E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495510422220E+03 -0.11953E-01 -0.93090E+00 1792 0.629E+00 0.741E-01
DAV: 2 -0.495555718294E+03 -0.45296E-01 -0.22295E-01 2176 0.864E-01 0.242E+00
DAV: 3 -0.495530202169E+03 0.25516E-01 -0.90019E-03 2176 0.309E-01 0.101E+00
DAV: 4 -0.495524706182E+03 0.54960E-02 -0.68981E-03 2144 0.186E-01 0.742E-01
DAV: 5 -0.495527684201E+03 -0.29780E-02 -0.55012E-02 2336 0.112E-01 0.124E+00
DAV: 6 -0.495523750837E+03 0.39334E-02 -0.18683E-02 2208 0.135E-01 0.407E-01
DAV: 7 -0.495522761554E+03 0.98928E-03 -0.19501E-03 2112 0.804E-02 0.927E-02
DAV: 8 -0.495522760328E+03 0.12254E-05 -0.50415E-04 2176 0.346E-02 0.905E-02
DAV: 9 -0.495522722120E+03 0.38208E-04 -0.17030E-04 2336 0.218E-02 0.502E-02
DAV: 10 -0.495522700491E+03 0.21629E-04 -0.41735E-05 1920 0.179E-02 0.131E-02
DAV: 11 -0.495522699060E+03 0.14312E-05 -0.16419E-05 1760 0.162E-02
7 F= -.50048165E+03 E0= -.50044645E+03 d E =-.941188E-01
curvature: -0.78 expect dE=-0.862E-01 dE for cont linesearch -0.214E-04
trial: gam= 0.35769 g(F)= 0.110E+00 g(S)= 0.000E+00 ort =-0.486E-02 (trialstep = 0.357E+00)
search vector abs. value= 0.217E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495548328301E+03 -0.25628E-01 -0.40716E+00 1792 0.422E+00 0.627E-01
DAV: 2 -0.495612951858E+03 -0.64624E-01 -0.10358E-01 2144 0.807E-01 0.174E+00
DAV: 3 -0.495554726149E+03 0.58226E-01 -0.26980E-02 2176 0.411E-01 0.373E-01
DAV: 4 -0.495559887726E+03 -0.51616E-02 -0.19934E-02 2272 0.148E-01 0.136E+00
DAV: 5 -0.495555070043E+03 0.48177E-02 -0.40996E-02 2400 0.954E-02 0.547E-01
DAV: 6 -0.495557086378E+03 -0.20163E-02 -0.48004E-03 2240 0.117E-01 0.690E-01
DAV: 7 -0.495555933280E+03 0.11531E-02 -0.18978E-02 2304 0.132E-01 0.595E-01
DAV: 8 -0.495554750530E+03 0.11827E-02 -0.53957E-04 2080 0.833E-02 0.364E-01
DAV: 9 -0.495554298754E+03 0.45178E-03 -0.62164E-04 2176 0.495E-02 0.166E-01
DAV: 10 -0.495554181644E+03 0.11711E-03 -0.15220E-04 2048 0.187E-02 0.803E-02
DAV: 11 -0.495554152111E+03 0.29533E-04 -0.16859E-05 1696 0.108E-02 0.269E-02
DAV: 12 -0.495554158629E+03 -0.65178E-05 -0.10124E-05 1536 0.905E-03
8 F= -.50051165E+03 E0= -.50047658E+03 d E =-.300065E-01
trial-energy change: -0.030007 1 .order -0.029974 -0.038811 -0.021136
step: 0.7845(harm= 0.7845) dis= 0.02097 next Energy= -500.524256 (dE=-0.426E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495560100674E+03 -0.59486E-02 -0.58277E+00 1792 0.505E+00 0.740E-01
DAV: 2 -0.495635899445E+03 -0.75799E-01 -0.14524E-01 2176 0.936E-01 0.181E+00
DAV: 3 -0.495569351408E+03 0.66548E-01 -0.30859E-02 2208 0.462E-01 0.431E-01
DAV: 4 -0.495570362143E+03 -0.10107E-02 -0.78283E-03 2176 0.143E-01 0.786E-01
DAV: 5 -0.495574551528E+03 -0.41894E-02 -0.56524E-02 2368 0.108E-01 0.142E+00
DAV: 6 -0.495574247902E+03 0.30363E-03 -0.20770E-02 2240 0.149E-01 0.110E+00
DAV: 7 -0.495568867301E+03 0.53806E-02 -0.79969E-04 2080 0.114E-01 0.280E-01
DAV: 8 -0.495569655001E+03 -0.78770E-03 -0.76005E-03 2208 0.826E-02 0.464E-01
DAV: 9 -0.495568522987E+03 0.11320E-02 -0.42518E-04 2144 0.461E-02 0.478E-02
DAV: 10 -0.495568552217E+03 -0.29230E-04 -0.13785E-04 1984 0.186E-02 0.873E-02
DAV: 11 -0.495568513803E+03 0.38415E-04 -0.31243E-05 1792 0.137E-02 0.255E-02
DAV: 12 -0.495568516349E+03 -0.25464E-05 -0.78268E-06 1504 0.763E-03
9 F= -.50052419E+03 E0= -.50048929E+03 d E =-.425454E-01
curvature: -0.78 expect dE=-0.140E+00 dE for cont linesearch -0.167E-05
trial: gam= 1.61338 g(F)= 0.179E+00 g(S)= 0.000E+00 ort =-0.681E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.742E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495588312689E+03 -0.19799E-01 -0.19223E+00 1792 0.288E+00 0.364E-01
DAV: 2 -0.495600701520E+03 -0.12389E-01 -0.41501E-02 2112 0.434E-01 0.119E+00
DAV: 3 -0.495593451527E+03 0.72500E-02 -0.32362E-02 2176 0.180E-01 0.694E-01
DAV: 4 -0.495591546957E+03 0.19046E-02 -0.20123E-03 2080 0.936E-02 0.322E-01
DAV: 5 -0.495593944173E+03 -0.23972E-02 -0.17359E-02 2336 0.666E-02 0.981E-01
DAV: 6 -0.495591675497E+03 0.22687E-02 -0.81875E-03 2240 0.796E-02 0.322E-01
DAV: 7 -0.495591167942E+03 0.50756E-03 -0.28214E-04 2112 0.387E-02 0.346E-02
DAV: 8 -0.495591195157E+03 -0.27215E-04 -0.10996E-04 2176 0.189E-02 0.743E-02
DAV: 9 -0.495591170163E+03 0.24993E-04 -0.29864E-05 1664 0.989E-03 0.251E-02
DAV: 10 -0.495591169306E+03 0.85715E-06 -0.67257E-06 1536 0.539E-03
10 F= -.50054549E+03 E0= -.50051064E+03 d E =-.212984E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.021298 1 .order -0.021283 -0.023047 -0.019518
step: 0.5183(harm= 0.8462) dis= 0.02602 next Energy= -500.599450 (dE=-0.753E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495612163302E+03 -0.20993E-01 -0.17317E+01 1792 0.866E+00 0.115E+00
DAV: 2 -0.495693687732E+03 -0.81524E-01 -0.37274E-01 2144 0.131E+00 0.182E+00
DAV: 3 -0.495674553874E+03 0.19134E-01 -0.24603E-01 2208 0.594E-01 0.253E+00
DAV: 4 -0.495657116606E+03 0.17437E-01 -0.10177E-02 2144 0.404E-01 0.139E+00
DAV: 5 -0.495647268384E+03 0.98482E-02 -0.66340E-02 2048 0.312E-01 0.144E+00
DAV: 6 -0.495646984402E+03 0.28398E-03 -0.12650E-01 2304 0.148E-01 0.139E+00
DAV: 7 -0.495637973319E+03 0.90111E-02 -0.89006E-03 2176 0.138E-01 0.117E-01
DAV: 8 -0.495638064049E+03 -0.90730E-04 -0.14576E-03 2208 0.616E-02 0.119E-01
DAV: 9 -0.495638012430E+03 0.51619E-04 -0.50519E-04 2336 0.316E-02 0.445E-02
DAV: 10 -0.495638002519E+03 0.99113E-05 -0.11208E-04 2208 0.183E-02 0.249E-02
DAV: 11 -0.495638023572E+03 -0.21053E-04 -0.38428E-05 1664 0.144E-02 0.769E-02
DAV: 12 -0.495638001438E+03 0.22134E-04 -0.36958E-05 1504 0.112E-02 0.301E-02
DAV: 13 -0.495637999734E+03 0.17042E-05 -0.12622E-05 1504 0.515E-03
11 F= -.50058811E+03 E0= -.50055346E+03 d E =-.639163E-01
curvature: -1.40 expect dE=-0.967E-01 dE for cont linesearch -0.884E-02
ZBRENT: increasing intervall
opt : 1.2957 next Energy= -500.577589 (dE=-0.534E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495530568396E+03 0.10743E+00 -0.69312E+01 1792 0.173E+01 0.253E+00
DAV: 2 -0.495770303783E+03 -0.23974E+00 -0.15035E+00 2176 0.260E+00 0.250E+00
DAV: 3 -0.495789537111E+03 -0.19233E-01 -0.72215E-01 2304 0.126E+00 0.329E+00
DAV: 4 -0.495674281111E+03 0.11526E+00 -0.60979E-02 2336 0.828E-01 0.175E+00
DAV: 5 -0.495722019075E+03 -0.47738E-01 -0.49780E-01 2208 0.558E-01 0.339E+00
DAV: 6 -0.495689278260E+03 0.32741E-01 -0.26924E-01 2336 0.410E-01 0.271E+00
DAV: 7 -0.495657318368E+03 0.31960E-01 -0.11096E-02 2240 0.459E-01 0.167E+00
DAV: 8 -0.495643088413E+03 0.14230E-01 -0.73273E-02 2016 0.224E-01 0.163E+00
DAV: 9 -0.495639797409E+03 0.32910E-02 -0.52081E-02 2176 0.160E-01 0.999E-01
DAV: 10 -0.495635262827E+03 0.45346E-02 -0.11107E-03 2112 0.850E-02 0.182E-01
DAV: 11 -0.495635520081E+03 -0.25725E-03 -0.36235E-04 2176 0.321E-02 0.315E-01
DAV: 12 -0.495635272099E+03 0.24798E-03 -0.41130E-03 2208 0.311E-02 0.172E-01
DAV: 13 -0.495635240690E+03 0.31409E-04 -0.86843E-04 1824 0.247E-02 0.125E-01
DAV: 14 -0.495635220605E+03 0.20085E-04 -0.38020E-04 1632 0.164E-02 0.978E-02
DAV: 15 -0.495635192192E+03 0.28413E-04 -0.17382E-04 1504 0.121E-02 0.397E-02
DAV: 16 -0.495635190389E+03 0.18026E-05 -0.23344E-05 1536 0.477E-03
12 F= -.50057629E+03 E0= -.50054203E+03 d E =-.521023E-01
curvature: 1.66 expect dE= 0.560E+00 dE for cont linesearch 0.219E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8363 next Energy= -500.599010 (dE=-0.748E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495616897079E+03 0.18295E-01 -0.24168E+01 1792 0.102E+01 0.127E+00
DAV: 2 -0.495747060876E+03 -0.13016E+00 -0.60303E-01 2176 0.152E+00 0.308E+00
DAV: 3 -0.495686594530E+03 0.60466E-01 -0.35811E-02 2272 0.646E-01 0.179E+00
DAV: 4 -0.495654307613E+03 0.32287E-01 -0.16766E-02 2048 0.300E-01 0.635E-01
DAV: 5 -0.495709662729E+03 -0.55355E-01 -0.24506E-01 2400 0.306E-01 0.305E+00
DAV: 6 -0.495669516954E+03 0.40146E-01 -0.14042E-01 2432 0.271E-01 0.184E+00
DAV: 7 -0.495655226298E+03 0.14291E-01 -0.40849E-03 2208 0.228E-01 0.743E-01
DAV: 8 -0.495652995290E+03 0.22310E-02 -0.70230E-03 2144 0.945E-02 0.394E-01
DAV: 9 -0.495652658994E+03 0.33630E-03 -0.17013E-03 2304 0.439E-02 0.160E-01
DAV: 10 -0.495652668708E+03 -0.97140E-05 -0.48950E-04 2240 0.217E-02 0.190E-01
DAV: 11 -0.495652569125E+03 0.99583E-04 -0.16600E-03 2048 0.230E-02 0.120E-01
DAV: 12 -0.495652528270E+03 0.40855E-04 -0.28077E-04 1792 0.144E-02 0.209E-02
DAV: 13 -0.495652534591E+03 -0.63207E-05 -0.20282E-05 1568 0.747E-03
13 F= -.50059904E+03 E0= -.50056462E+03 d E =-.748516E-01
curvature: -0.83 expect dE=-0.961E-01 dE for cont linesearch -0.496E-07
trial: gam= 0.66838 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.211E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.448E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495670897673E+03 -0.18369E-01 -0.49684E+00 1792 0.460E+00 0.552E-01
DAV: 2 -0.495691559065E+03 -0.20661E-01 -0.12130E-01 2176 0.659E-01 0.167E+00
DAV: 3 -0.495683767543E+03 0.77915E-02 -0.66769E-03 2208 0.225E-01 0.972E-01
DAV: 4 -0.495678824330E+03 0.49432E-02 -0.19080E-03 2112 0.130E-01 0.250E-01
DAV: 5 -0.495684342360E+03 -0.55180E-02 -0.14080E-02 2240 0.140E-01 0.139E+00
DAV: 6 -0.495678781684E+03 0.55607E-02 -0.23624E-02 2368 0.864E-02 0.246E-01
DAV: 7 -0.495678626520E+03 0.15516E-03 -0.17138E-03 2048 0.486E-02 0.779E-02
DAV: 8 -0.495678612013E+03 0.14507E-04 -0.24252E-04 2272 0.215E-02 0.508E-02
DAV: 9 -0.495678601230E+03 0.10784E-04 -0.43835E-05 1728 0.102E-02 0.283E-02
DAV: 10 -0.495678598319E+03 0.29109E-05 -0.15799E-05 1568 0.622E-03
14 F= -.50062286E+03 E0= -.50058844E+03 d E =-.238166E-01
trial-energy change: -0.023817 1 .order -0.023819 -0.031593 -0.016045
step: 0.5505(harm= 0.5505) dis= 0.01962 next Energy= -500.631141 (dE=-0.321E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495681108166E+03 -0.25069E-02 -0.52943E+00 1792 0.475E+00 0.567E-01
DAV: 2 -0.495702399809E+03 -0.21292E-01 -0.12526E-01 2176 0.677E-01 0.168E+00
DAV: 3 -0.495694926738E+03 0.74731E-02 -0.53436E-03 2176 0.229E-01 0.101E+00
DAV: 4 -0.495689487781E+03 0.54390E-02 -0.28869E-03 2080 0.135E-01 0.254E-01
DAV: 5 -0.495690086937E+03 -0.59916E-03 -0.42920E-03 2144 0.119E-01 0.550E-01
DAV: 6 -0.495689726344E+03 0.36059E-03 -0.14701E-02 2272 0.633E-02 0.404E-01
DAV: 7 -0.495689289649E+03 0.43670E-03 -0.23982E-03 2208 0.505E-02 0.977E-02
DAV: 8 -0.495689239266E+03 0.50382E-04 -0.32326E-04 2304 0.248E-02 0.278E-02
DAV: 9 -0.495689239074E+03 0.19279E-06 -0.35113E-05 1888 0.110E-02
15 F= -.50063114E+03 E0= -.50059673E+03 d E =-.320924E-01
curvature: -1.06 expect dE=-0.584E-01 dE for cont linesearch -0.168E-06
trial: gam= 0.47389 g(F)= 0.552E-01 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.156E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495701641376E+03 -0.12402E-01 -0.25838E+00 1792 0.332E+00 0.345E-01
DAV: 2 -0.495712115494E+03 -0.10474E-01 -0.55673E-02 2176 0.462E-01 0.107E+00
DAV: 3 -0.495708814198E+03 0.33013E-02 -0.39616E-02 2208 0.156E-01 0.824E-01
DAV: 4 -0.495705912700E+03 0.29015E-02 -0.16259E-03 2080 0.850E-02 0.229E-01
DAV: 5 -0.495709053646E+03 -0.31409E-02 -0.14583E-02 2336 0.675E-02 0.107E+00
DAV: 6 -0.495705985433E+03 0.30682E-02 -0.78336E-03 2240 0.882E-02 0.254E-01
DAV: 7 -0.495705724914E+03 0.26052E-03 -0.54445E-04 2112 0.387E-02 0.677E-02
DAV: 8 -0.495705726570E+03 -0.16567E-05 -0.27911E-04 2016 0.198E-02 0.736E-02
DAV: 9 -0.495705703226E+03 0.23345E-04 -0.37668E-05 1632 0.958E-03 0.197E-02
DAV: 10 -0.495705701609E+03 0.16169E-05 -0.98856E-06 1504 0.521E-03
16 F= -.50064645E+03 E0= -.50061217E+03 d E =-.153164E-01
trial-energy change: -0.015316 1 .order -0.015330 -0.018084 -0.012576
step: 1.0730(harm= 1.0730) dis= 0.02533 next Energy= -500.660819 (dE=-0.297E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495702261891E+03 0.34413E-02 -0.13468E+01 1792 0.756E+00 0.773E-01
DAV: 2 -0.495745592478E+03 -0.43331E-01 -0.25904E-01 2176 0.103E+00 0.167E+00
DAV: 3 -0.495746757495E+03 -0.11650E-02 -0.17437E-01 2208 0.370E-01 0.215E+00
DAV: 4 -0.495723756745E+03 0.23001E-01 -0.34739E-03 2080 0.220E-01 0.513E-01
DAV: 5 -0.495730052380E+03 -0.62956E-02 -0.29284E-02 2144 0.206E-01 0.126E+00
DAV: 6 -0.495722510840E+03 0.75415E-02 -0.23146E-03 2080 0.130E-01 0.137E-01
DAV: 7 -0.495724000874E+03 -0.14900E-02 -0.71563E-03 2336 0.587E-02 0.726E-01
DAV: 8 -0.495722662278E+03 0.13386E-02 -0.59183E-03 2368 0.380E-02 0.179E-01
DAV: 9 -0.495722527635E+03 0.13464E-03 -0.47258E-04 2080 0.246E-02 0.272E-02
DAV: 10 -0.495722545716E+03 -0.18081E-04 -0.13624E-04 2080 0.141E-02 0.679E-02
DAV: 11 -0.495722527130E+03 0.18586E-04 -0.34621E-05 1632 0.892E-03 0.266E-02
DAV: 12 -0.495722526137E+03 0.99258E-06 -0.21077E-05 1472 0.544E-03
17 F= -.50066072E+03 E0= -.50062660E+03 d E =-.295870E-01
curvature: -1.51 expect dE=-0.990E-01 dE for cont linesearch -0.619E-08
trial: gam= 1.18659 g(F)= 0.654E-01 g(S)= 0.000E+00 ort =-0.253E-04 (trialstep = 0.261E+00)
search vector abs. value= 0.285E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495731760349E+03 -0.92332E-02 -0.23341E+00 1792 0.317E+00 0.482E-01
DAV: 2 -0.495736363696E+03 -0.46033E-02 -0.48505E-02 2176 0.429E-01 0.383E-01
DAV: 3 -0.495764868632E+03 -0.28505E-01 -0.33909E-02 2304 0.222E-01 0.232E+00
DAV: 4 -0.495735422682E+03 0.29446E-01 -0.30518E-03 2336 0.195E-01 0.133E-01
DAV: 5 -0.495738813211E+03 -0.33905E-02 -0.83529E-03 2240 0.849E-02 0.103E+00
DAV: 6 -0.495735728911E+03 0.30843E-02 -0.79795E-03 2240 0.524E-02 0.675E-02
DAV: 7 -0.495735745272E+03 -0.16361E-04 -0.27882E-04 2048 0.218E-02 0.574E-02
DAV: 8 -0.495735740315E+03 0.49569E-05 -0.91416E-05 2016 0.135E-02
18 F= -.50067279E+03 E0= -.50063856E+03 d E =-.120728E-01
trial-energy change: -0.012073 1 .order -0.012038 -0.017039 -0.007036
step: 0.4440(harm= 0.4440) dis= 0.01212 next Energy= -500.675235 (dE=-0.145E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495736973273E+03 -0.12280E-02 -0.11552E+00 1792 0.223E+00 0.344E-01
DAV: 2 -0.495740215238E+03 -0.32420E-02 -0.25129E-02 2144 0.313E-01 0.511E-01
DAV: 3 -0.495746098771E+03 -0.58835E-02 -0.28335E-02 2176 0.132E-01 0.126E+00
DAV: 4 -0.495739000081E+03 0.70987E-02 -0.88254E-04 2176 0.105E-01 0.982E-02
DAV: 5 -0.495739204726E+03 -0.20464E-03 -0.92212E-04 2208 0.444E-02 0.244E-01
DAV: 6 -0.495739071323E+03 0.13340E-03 -0.17389E-03 2272 0.211E-02 0.104E-01
DAV: 7 -0.495739054625E+03 0.16697E-04 -0.26998E-04 1600 0.156E-02 0.487E-02
DAV: 8 -0.495739046991E+03 0.76349E-05 -0.40850E-05 1664 0.887E-03
19 F= -.50067531E+03 E0= -.50064111E+03 d E =-.145847E-01
curvature: -0.97 expect dE=-0.190E-01 dE for cont linesearch -0.795E-08
trial: gam= 0.30190 g(F)= 0.196E-01 g(S)= 0.000E+00 ort = 0.484E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.456E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495743230886E+03 -0.41763E-02 -0.51070E-01 1792 0.149E+00 0.293E-01
DAV: 2 -0.495744073572E+03 -0.84269E-03 -0.10698E-02 2176 0.203E-01 0.218E-01
DAV: 3 -0.495744732272E+03 -0.65870E-03 -0.11369E-03 2144 0.528E-02 0.456E-01
DAV: 4 -0.495744727723E+03 0.45484E-05 -0.71379E-03 2144 0.570E-02 0.466E-01
DAV: 5 -0.495746324142E+03 -0.15964E-02 -0.14313E-02 2336 0.650E-02 0.887E-01
DAV: 6 -0.495743964249E+03 0.23599E-02 -0.55909E-03 2208 0.462E-02 0.419E-02
DAV: 7 -0.495743975772E+03 -0.11523E-04 -0.12134E-04 1824 0.158E-02 0.325E-02
DAV: 8 -0.495743973449E+03 0.23232E-05 -0.37280E-05 1632 0.843E-03
20 F= -.50068016E+03 E0= -.50064599E+03 d E =-.484864E-02
trial-energy change: -0.004849 1 .order -0.004833 -0.005833 -0.003834
step: 0.8678(harm= 0.8678) dis= 0.01143 next Energy= -500.683819 (dE=-0.851E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495745129072E+03 -0.11533E-02 -0.18817E+00 1792 0.287E+00 0.566E-01
DAV: 2 -0.495748270152E+03 -0.31411E-02 -0.39023E-02 2176 0.386E-01 0.437E-01
DAV: 3 -0.495760856591E+03 -0.12586E-01 -0.48651E-03 2240 0.160E-01 0.151E+00
DAV: 4 -0.495748606967E+03 0.12250E-01 -0.23355E-02 2272 0.155E-01 0.540E-01
DAV: 5 -0.495768498472E+03 -0.19892E-01 -0.13809E-01 2624 0.157E-01 0.207E+00
DAV: 6 -0.495747837901E+03 0.20661E-01 -0.24065E-02 2368 0.140E-01 0.173E-01
DAV: 7 -0.495747829405E+03 0.84961E-05 -0.83248E-04 2048 0.415E-02 0.473E-02
DAV: 8 -0.495747824592E+03 0.48122E-05 -0.99432E-05 2208 0.149E-02
21 F= -.50068388E+03 E0= -.50064982E+03 d E =-.856835E-02
curvature: -1.01 expect dE=-0.297E-01 dE for cont linesearch -0.188E-06
trial: gam= 1.50580 g(F)= 0.294E-01 g(S)= 0.000E+00 ort =-0.923E-04 (trialstep = 0.142E+00)
search vector abs. value= 0.133E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495750985816E+03 -0.31564E-02 -0.27378E-01 1792 0.108E+00 0.149E-01
DAV: 2 -0.495755918048E+03 -0.49322E-02 -0.62097E-03 2144 0.182E-01 0.952E-01
DAV: 3 -0.495751468417E+03 0.44496E-02 -0.79533E-03 2176 0.874E-02 0.145E-01
DAV: 4 -0.495752522331E+03 -0.10539E-02 -0.58621E-03 2336 0.447E-02 0.624E-01
DAV: 5 -0.495751420285E+03 0.11020E-02 -0.40189E-03 2208 0.317E-02 0.675E-02
DAV: 6 -0.495751418001E+03 0.22840E-05 -0.13795E-04 2144 0.192E-02 0.383E-02
DAV: 7 -0.495751413333E+03 0.46677E-05 -0.86914E-05 1728 0.122E-02
22 F= -.50068781E+03 E0= -.50065374E+03 d E =-.393816E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003938 1 .order -0.003934 -0.004145 -0.003723
step: 0.5663(harm= 1.3919) dis= 0.01052 next Energy= -500.704249 (dE=-0.204E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495755981883E+03 -0.45639E-02 -0.24610E+00 1792 0.325E+00 0.448E-01
DAV: 2 -0.495794488424E+03 -0.38507E-01 -0.52983E-02 2080 0.556E-01 0.179E+00
DAV: 3 -0.495760179986E+03 0.34308E-01 -0.44598E-02 2144 0.279E-01 0.393E-01
DAV: 4 -0.495761510890E+03 -0.13309E-02 -0.67928E-03 2112 0.960E-02 0.794E-01
DAV: 5 -0.495760529640E+03 0.98125E-03 -0.14984E-02 2304 0.578E-02 0.530E-01
DAV: 6 -0.495763301270E+03 -0.27716E-02 -0.45876E-03 2176 0.987E-02 0.903E-01
DAV: 7 -0.495759666927E+03 0.36343E-02 -0.30710E-04 2112 0.815E-02 0.132E-01
DAV: 8 -0.495759655812E+03 0.11115E-04 -0.44060E-04 2048 0.248E-02 0.721E-02
DAV: 9 -0.495759637138E+03 0.18674E-04 -0.22486E-05 1472 0.750E-03 0.358E-02
DAV: 10 -0.495759642124E+03 -0.49856E-05 -0.55839E-06 1472 0.790E-03
23 F= -.50069710E+03 E0= -.50066294E+03 d E =-.132297E-01
curvature: -1.78 expect dE=-0.358E-01 dE for cont linesearch -0.390E-02
ZBRENT: increasing intervall
opt : 1.4157 next Energy= -500.703750 (dE=-0.199E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495750152102E+03 0.94850E-02 -0.98566E+00 1792 0.650E+00 0.862E-01
DAV: 2 -0.495838227260E+03 -0.88075E-01 -0.20489E-01 2144 0.107E+00 0.198E+00
DAV: 3 -0.495768334925E+03 0.69892E-01 -0.96933E-02 2176 0.506E-01 0.931E-01
DAV: 4 -0.495782291679E+03 -0.13957E-01 -0.35323E-02 2048 0.226E-01 0.218E+00
DAV: 5 -0.495773290233E+03 0.90014E-02 -0.84193E-02 2240 0.126E-01 0.141E+00
DAV: 6 -0.495788201783E+03 -0.14912E-01 -0.88294E-02 2304 0.272E-01 0.209E+00
DAV: 7 -0.495764431260E+03 0.23771E-01 -0.18764E-03 2208 0.194E-01 0.130E-01
DAV: 8 -0.495765209793E+03 -0.77853E-03 -0.10996E-03 2272 0.645E-02 0.364E-01
DAV: 9 -0.495764911165E+03 0.29863E-03 -0.28157E-04 2208 0.225E-02 0.261E-01
DAV: 10 -0.495764635427E+03 0.27574E-03 -0.59308E-05 1920 0.279E-02 0.896E-02
DAV: 11 -0.495764635906E+03 -0.47898E-06 -0.35995E-05 1664 0.132E-02
24 F= -.50070429E+03 E0= -.50067009E+03 d E =-.204106E-01
curvature: -3.03 expect dE=-0.189E+00 dE for cont linesearch -0.116E-04
trial: gam= 2.14122 g(F)= 0.626E-01 g(S)= 0.000E+00 ort =-0.714E-03 (trialstep = 0.787E-01)
search vector abs. value= 0.667E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495767765992E+03 -0.31306E-02 -0.46035E-01 1792 0.140E+00 0.224E-01
DAV: 2 -0.495770286352E+03 -0.25204E-02 -0.92648E-03 2048 0.200E-01 0.623E-01
DAV: 3 -0.495769786946E+03 0.49941E-03 -0.15702E-02 2176 0.875E-02 0.555E-01
DAV: 4 -0.495768565998E+03 0.12209E-02 -0.17654E-03 2016 0.507E-02 0.180E-01
DAV: 5 -0.495769034315E+03 -0.46832E-03 -0.70658E-03 2272 0.332E-02 0.443E-01
DAV: 6 -0.495768505073E+03 0.52924E-03 -0.18527E-03 2112 0.341E-02 0.585E-02
DAV: 7 -0.495768493617E+03 0.11456E-04 -0.57671E-05 1888 0.132E-02 0.214E-02
DAV: 8 -0.495768494604E+03 -0.98744E-06 -0.15280E-05 1472 0.608E-03
25 F= -.50070876E+03 E0= -.50067467E+03 d E =-.447017E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004470 1 .order -0.004467 -0.004807 -0.004127
step: 0.3150(harm= 0.5563) dis= 0.01245 next Energy= -500.721265 (dE=-0.170E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495769647713E+03 -0.11541E-02 -0.41424E+00 1792 0.421E+00 0.667E-01
DAV: 2 -0.495808035076E+03 -0.38387E-01 -0.83561E-02 2144 0.648E-01 0.180E+00
DAV: 3 -0.495782910984E+03 0.25124E-01 -0.11126E-01 2176 0.321E-01 0.128E+00
DAV: 4 -0.495778789959E+03 0.41210E-02 -0.43038E-03 2048 0.163E-01 0.823E-01
DAV: 5 -0.495784541104E+03 -0.57511E-02 -0.42881E-02 2304 0.109E-01 0.171E+00
DAV: 6 -0.495784406218E+03 0.13489E-03 -0.45264E-02 2272 0.174E-01 0.135E+00
DAV: 7 -0.495775880927E+03 0.85253E-02 -0.75234E-04 2112 0.105E-01 0.921E-02
DAV: 8 -0.495775915285E+03 -0.34358E-04 -0.28233E-04 2144 0.328E-02 0.420E-02
DAV: 9 -0.495775915378E+03 -0.92852E-07 -0.66623E-05 1888 0.125E-02
26 F= -.50071803E+03 E0= -.50068410E+03 d E =-.137446E-01
curvature: -2.26 expect dE=-0.533E-01 dE for cont linesearch -0.230E-02
ZBRENT: increasing intervall
opt : 0.7875 next Energy= -500.717894 (dE=-0.136E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495746113863E+03 0.29801E-01 -0.16559E+01 1792 0.840E+00 0.129E+00
DAV: 2 -0.495831491266E+03 -0.85377E-01 -0.33231E-01 2176 0.124E+00 0.201E+00
DAV: 3 -0.495824187533E+03 0.73037E-02 -0.32290E-01 2208 0.620E-01 0.277E+00
DAV: 4 -0.495783416455E+03 0.40771E-01 -0.11370E-02 2304 0.392E-01 0.139E+00
DAV: 5 -0.495809630086E+03 -0.26214E-01 -0.15245E-01 2304 0.390E-01 0.212E+00
DAV: 6 -0.495807047401E+03 0.25827E-02 -0.86655E-02 2400 0.219E-01 0.239E+00
DAV: 7 -0.495771484546E+03 0.35563E-01 -0.77566E-03 2240 0.214E-01 0.250E-01
DAV: 8 -0.495772150862E+03 -0.66632E-03 -0.79043E-03 2272 0.741E-02 0.362E-01
DAV: 9 -0.495771827394E+03 0.32347E-03 -0.15808E-03 2144 0.322E-02 0.865E-02
DAV: 10 -0.495771902674E+03 -0.75280E-04 -0.56719E-05 1984 0.209E-02 0.164E-01
DAV: 11 -0.495771806111E+03 0.96563E-04 -0.25248E-04 1728 0.164E-02 0.809E-02
DAV: 12 -0.495771795223E+03 0.10888E-04 -0.27671E-04 1600 0.932E-03 0.430E-02
DAV: 13 -0.495771797555E+03 -0.23326E-05 -0.12041E-04 1408 0.658E-03 0.471E-02
DAV: 14 -0.495771792038E+03 0.55174E-05 -0.55504E-05 1504 0.390E-03
27 F= -.50071769E+03 E0= -.50068379E+03 d E =-.134049E-01
curvature: 0.13 expect dE= 0.107E-01 dE for cont linesearch 0.151E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5454 next Energy= -500.721032 (dE=-0.167E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495770679173E+03 0.11184E-02 -0.43522E+00 1792 0.430E+00 0.694E-01
DAV: 2 -0.495813283153E+03 -0.42604E-01 -0.87479E-02 2176 0.647E-01 0.247E+00
DAV: 3 -0.495783054994E+03 0.30228E-01 -0.77074E-03 2240 0.304E-01 0.111E+00
DAV: 4 -0.495779453049E+03 0.36019E-02 -0.15905E-02 2048 0.146E-01 0.915E-01
DAV: 5 -0.495778795289E+03 0.65776E-03 -0.45772E-02 2368 0.885E-02 0.783E-01
DAV: 6 -0.495777062433E+03 0.17329E-02 -0.51952E-03 2240 0.772E-02 0.580E-02
DAV: 7 -0.495777073991E+03 -0.11558E-04 -0.29938E-04 2208 0.287E-02 0.460E-02
DAV: 8 -0.495777064001E+03 0.99896E-05 -0.86219E-05 1792 0.119E-02
28 F= -.50072101E+03 E0= -.50068707E+03 d E =-.167267E-01
curvature: -2.67 expect dE=-0.918E-01 dE for cont linesearch -0.115E-06
trial: gam= 0.52065 g(F)= 0.343E-01 g(S)= 0.000E+00 ort = 0.170E-03 (trialstep = 0.172E+00)
search vector abs. value= 0.215E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495780471294E+03 -0.33973E-02 -0.76527E-01 1792 0.179E+00 0.274E-01
DAV: 2 -0.495790159237E+03 -0.96879E-02 -0.15367E-02 2112 0.282E-01 0.124E+00
DAV: 3 -0.495782207797E+03 0.79514E-02 -0.27608E-02 2144 0.130E-01 0.366E-01
DAV: 4 -0.495781726100E+03 0.48170E-03 -0.42667E-04 2112 0.539E-02 0.122E-01
DAV: 5 -0.495783636037E+03 -0.19099E-02 -0.96279E-03 2400 0.500E-02 0.831E-01
DAV: 6 -0.495781728314E+03 0.19077E-02 -0.39235E-03 2336 0.439E-02 0.113E-01
DAV: 7 -0.495781681195E+03 0.47119E-04 -0.50862E-05 1952 0.168E-02 0.231E-02
DAV: 8 -0.495781683974E+03 -0.27788E-05 -0.15086E-05 1376 0.662E-03
29 F= -.50072625E+03 E0= -.50069229E+03 d E =-.524178E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005242 1 .order -0.005232 -0.005924 -0.004541
step: 0.6883(harm= 0.7372) dis= 0.01432 next Energy= -500.733701 (dE=-0.127E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495776394483E+03 0.52867E-02 -0.68995E+00 1792 0.537E+00 0.803E-01
DAV: 2 -0.495828184762E+03 -0.51790E-01 -0.13631E-01 2112 0.816E-01 0.188E+00
DAV: 3 -0.495798762218E+03 0.29423E-01 -0.14548E-01 2176 0.380E-01 0.157E+00
DAV: 4 -0.495793896375E+03 0.48658E-02 -0.63725E-03 2016 0.223E-01 0.115E+00
DAV: 5 -0.495799867737E+03 -0.59714E-02 -0.59027E-02 2272 0.131E-01 0.202E+00
DAV: 6 -0.495795853103E+03 0.40146E-02 -0.67830E-02 2272 0.188E-01 0.135E+00
DAV: 7 -0.495787383149E+03 0.84700E-02 -0.85216E-04 2112 0.115E-01 0.449E-02
DAV: 8 -0.495787526215E+03 -0.14307E-03 -0.27612E-04 2176 0.335E-02 0.125E-01
DAV: 9 -0.495787483343E+03 0.42872E-04 -0.57405E-05 1824 0.108E-02 0.764E-02
DAV: 10 -0.495787477803E+03 0.55394E-05 -0.12844E-05 1632 0.122E-02
30 F= -.50073394E+03 E0= -.50069997E+03 d E =-.129303E-01
curvature: -2.29 expect dE=-0.834E-01 dE for cont linesearch -0.740E-04
trial: gam= 0.96162 g(F)= 0.364E-01 g(S)= 0.000E+00 ort = 0.264E-02 (trialstep = 0.246E+00)
search vector abs. value= 0.241E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495792264119E+03 -0.47808E-02 -0.19925E+00 1792 0.289E+00 0.400E-01
DAV: 2 -0.495820049544E+03 -0.27785E-01 -0.37580E-02 2144 0.455E-01 0.175E+00
DAV: 3 -0.495795645873E+03 0.24404E-01 -0.39610E-02 2176 0.221E-01 0.411E-01
DAV: 4 -0.495803238212E+03 -0.75923E-02 -0.30691E-02 2304 0.118E-01 0.165E+00
DAV: 5 -0.495795239876E+03 0.79983E-02 -0.23880E-02 2368 0.830E-02 0.265E-01
DAV: 6 -0.495795860251E+03 -0.62038E-03 -0.18351E-03 2144 0.657E-02 0.450E-01
DAV: 7 -0.495794989225E+03 0.87103E-03 -0.15837E-04 2016 0.433E-02 0.770E-02
DAV: 8 -0.495794974476E+03 0.14749E-04 -0.39386E-05 1760 0.131E-02 0.138E-02
DAV: 9 -0.495794974567E+03 -0.90287E-07 -0.78335E-06 1536 0.467E-03
31 F= -.50074179E+03 E0= -.50070799E+03 d E =-.784988E-02
trial-energy change: -0.007850 1 .order -0.007793 -0.009600 -0.005986
step: 0.5806(harm= 0.6545) dis= 0.01357 next Energy= -500.745993 (dE=-0.121E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495794225310E+03 0.74917E-03 -0.36644E+00 1792 0.392E+00 0.522E-01
DAV: 2 -0.495821882810E+03 -0.27658E-01 -0.64468E-02 2144 0.561E-01 0.172E+00
DAV: 3 -0.495802225500E+03 0.19657E-01 -0.71701E-02 2176 0.243E-01 0.832E-01
DAV: 4 -0.495800545973E+03 0.16795E-02 -0.42284E-03 2048 0.117E-01 0.637E-01
DAV: 5 -0.495801341061E+03 -0.79509E-03 -0.18552E-02 2272 0.675E-02 0.854E-01
DAV: 6 -0.495800960884E+03 0.38018E-03 -0.63611E-03 2144 0.984E-02 0.644E-01
DAV: 7 -0.495799126556E+03 0.18343E-02 -0.25447E-04 2080 0.547E-02 0.253E-02
DAV: 8 -0.495799151001E+03 -0.24446E-04 -0.83913E-05 2112 0.177E-02 0.506E-02
DAV: 9 -0.495799142363E+03 0.86381E-05 -0.20853E-05 1600 0.793E-03
32 F= -.50074647E+03 E0= -.50071266E+03 d E =-.125273E-01
curvature: -1.96 expect dE=-0.189E-01 dE for cont linesearch -0.102E-03
ZBRENT: extrapolating
opt : 0.6377 next Energy= -500.746571 (dE=-0.126E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495799002267E+03 0.14873E-03 -0.10706E-01 1856 0.670E-01 0.871E-02
DAV: 2 -0.495799411779E+03 -0.40951E-03 -0.19122E-03 2144 0.899E-02 0.241E-01
DAV: 3 -0.495799372177E+03 0.39602E-04 -0.12423E-04 2080 0.334E-02 0.220E-01
DAV: 4 -0.495799160390E+03 0.21179E-03 -0.36494E-04 1888 0.217E-02 0.294E-02
DAV: 5 -0.495799399493E+03 -0.23910E-03 -0.13813E-03 1792 0.183E-02 0.293E-01
DAV: 6 -0.495799159358E+03 0.24013E-03 -0.10241E-03 1728 0.162E-02 0.992E-03
DAV: 7 -0.495799160426E+03 -0.10677E-05 -0.10063E-05 1440 0.524E-03
33 F= -.50074658E+03 E0= -.50071282E+03 d E =-.126359E-01
curvature: -1.94 expect dE=-0.240E-01 dE for cont linesearch -0.130E-06
trial: gam= 0.48903 g(F)= 0.124E-01 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.701E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495800684512E+03 -0.15252E-02 -0.92617E-01 1792 0.197E+00 0.324E-01
DAV: 2 -0.495824780332E+03 -0.24096E-01 -0.19478E-02 2112 0.352E-01 0.172E+00
DAV: 3 -0.495802165827E+03 0.22615E-01 -0.31601E-02 2144 0.198E-01 0.247E-01
DAV: 4 -0.495802221340E+03 -0.55513E-04 -0.71173E-04 2080 0.586E-02 0.218E-01
DAV: 5 -0.495803788444E+03 -0.15671E-02 -0.85028E-03 2400 0.486E-02 0.788E-01
DAV: 6 -0.495802542785E+03 0.12457E-02 -0.36186E-03 2272 0.525E-02 0.338E-01
DAV: 7 -0.495802061921E+03 0.48086E-03 -0.82619E-05 1984 0.344E-02 0.777E-02
DAV: 8 -0.495802043477E+03 0.18443E-04 -0.25074E-05 1568 0.108E-02 0.136E-02
DAV: 9 -0.495802043495E+03 -0.18295E-07 -0.52492E-06 1536 0.385E-03
34 F= -.50074962E+03 E0= -.50071590E+03 d E =-.304403E-02
trial-energy change: -0.003044 1 .order -0.003048 -0.004048 -0.002047
step: 0.6569(harm= 0.6569) dis= 0.00807 next Energy= -500.750674 (dE=-0.410E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495801466616E+03 0.57686E-03 -0.97074E-01 1792 0.202E+00 0.320E-01
DAV: 2 -0.495818561451E+03 -0.17095E-01 -0.19363E-02 2144 0.331E-01 0.157E+00
DAV: 3 -0.495803320437E+03 0.15241E-01 -0.33181E-02 2176 0.170E-01 0.344E-01
DAV: 4 -0.495803643024E+03 -0.32259E-03 -0.33417E-03 2048 0.659E-02 0.505E-01
DAV: 5 -0.495803230508E+03 0.41252E-03 -0.89634E-03 2304 0.390E-02 0.323E-01
DAV: 6 -0.495803197588E+03 0.32920E-04 -0.84490E-04 2112 0.413E-02 0.256E-01
DAV: 7 -0.495802921297E+03 0.27629E-03 -0.55834E-05 2016 0.284E-02 0.615E-02
DAV: 8 -0.495802909736E+03 0.11561E-04 -0.17846E-05 1440 0.858E-03 0.158E-02
DAV: 9 -0.495802908916E+03 0.82029E-06 -0.48905E-06 1504 0.361E-03
35 F= -.50075066E+03 E0= -.50071694E+03 d E =-.407831E-02
curvature: -1.85 expect dE=-0.276E-01 dE for cont linesearch -0.480E-07
trial: gam= 1.15307 g(F)= 0.149E-01 g(S)= 0.000E+00 ort =-0.427E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.108E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495805005760E+03 -0.20960E-02 -0.98344E-01 1792 0.203E+00 0.206E-01
DAV: 2 -0.495806921550E+03 -0.19158E-02 -0.16922E-02 2176 0.255E-01 0.320E-01
DAV: 3 -0.495810002614E+03 -0.30811E-02 -0.72646E-03 2240 0.896E-02 0.912E-01
DAV: 4 -0.495806383506E+03 0.36191E-02 -0.42079E-04 2208 0.704E-02 0.648E-02
DAV: 5 -0.495808112606E+03 -0.17291E-02 -0.58154E-03 2240 0.579E-02 0.774E-01
DAV: 6 -0.495806393617E+03 0.17190E-02 -0.35546E-03 2208 0.400E-02 0.215E-02
DAV: 7 -0.495806399778E+03 -0.61607E-05 -0.29220E-05 1824 0.139E-02
36 F= -.50075403E+03 E0= -.50072027E+03 d E =-.336952E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003370 1 .order -0.003363 -0.003780 -0.002945
step: 1.0150(harm= 1.1483) dis= 0.01629 next Energy= -500.759210 (dE=-0.855E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495799201764E+03 0.71919E-02 -0.88422E+00 1792 0.608E+00 0.623E-01
DAV: 2 -0.495824625815E+03 -0.25424E-01 -0.15544E-01 2176 0.792E-01 0.145E+00
DAV: 3 -0.495827541597E+03 -0.29158E-02 -0.12304E-01 2208 0.270E-01 0.179E+00
DAV: 4 -0.495811990301E+03 0.15551E-01 -0.22615E-03 2080 0.171E-01 0.213E-01
DAV: 5 -0.495812466638E+03 -0.47634E-03 -0.40588E-03 2272 0.130E-01 0.395E-01
DAV: 6 -0.495813600772E+03 -0.11341E-02 -0.18999E-02 2240 0.723E-02 0.745E-01
DAV: 7 -0.495811943685E+03 0.16571E-02 -0.61174E-03 2272 0.430E-02 0.127E-01
DAV: 8 -0.495811895939E+03 0.47746E-04 -0.16263E-04 2208 0.313E-02 0.919E-02
DAV: 9 -0.495811863229E+03 0.32710E-04 -0.42964E-05 2112 0.157E-02 0.149E-02
DAV: 10 -0.495811862538E+03 0.69070E-06 -0.92767E-06 1536 0.745E-03
37 F= -.50075914E+03 E0= -.50072550E+03 d E =-.848766E-02
curvature: -4.07 expect dE=-0.501E-01 dE for cont linesearch -0.126E-03
trial: gam= 0.68337 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.406E+00)
search vector abs. value= 0.653E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495814470825E+03 -0.26076E-02 -0.15271E+00 1792 0.253E+00 0.277E-01
DAV: 2 -0.495820964624E+03 -0.64938E-02 -0.28154E-02 2176 0.351E-01 0.947E-01
DAV: 3 -0.495818076083E+03 0.28885E-02 -0.28085E-02 2176 0.121E-01 0.568E-01
DAV: 4 -0.495816656947E+03 0.14191E-02 -0.36502E-04 2080 0.654E-02 0.101E-01
DAV: 5 -0.495819105222E+03 -0.24483E-02 -0.79712E-03 2240 0.688E-02 0.930E-01
DAV: 6 -0.495816625289E+03 0.24799E-02 -0.54685E-03 2208 0.476E-02 0.865E-02
DAV: 7 -0.495816604668E+03 0.20621E-04 -0.15259E-04 1824 0.182E-02 0.298E-02
DAV: 8 -0.495816606531E+03 -0.18631E-05 -0.37187E-05 1664 0.119E-02
38 F= -.50076328E+03 E0= -.50072957E+03 d E =-.413697E-02
trial-energy change: -0.004137 1 .order -0.004129 -0.005501 -0.002757
step: 0.8140(harm= 0.8140) dis= 0.00796 next Energy= -500.764659 (dE=-0.551E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495816449102E+03 0.15557E-03 -0.15416E+00 1792 0.254E+00 0.284E-01
DAV: 2 -0.495826269809E+03 -0.98207E-02 -0.28944E-02 2176 0.366E-01 0.121E+00
DAV: 3 -0.495819547031E+03 0.67228E-02 -0.32142E-02 2176 0.137E-01 0.450E-01
DAV: 4 -0.495818689740E+03 0.85729E-03 -0.34900E-04 2112 0.627E-02 0.111E-01
DAV: 5 -0.495820082597E+03 -0.13929E-02 -0.50165E-03 2240 0.630E-02 0.707E-01
DAV: 6 -0.495818692702E+03 0.13899E-02 -0.41303E-03 2208 0.392E-02 0.133E-01
DAV: 7 -0.495818619820E+03 0.72882E-04 -0.98434E-05 1792 0.192E-02 0.274E-02
DAV: 8 -0.495818624899E+03 -0.50796E-05 -0.35019E-05 1536 0.102E-02
39 F= -.50076470E+03 E0= -.50073098E+03 d E =-.555097E-02
curvature: -1.96 expect dE=-0.374E-01 dE for cont linesearch -0.850E-07
trial: gam= 1.69967 g(F)= 0.191E-01 g(S)= 0.000E+00 ort = 0.532E-04 (trialstep = 0.153E+00)
search vector abs. value= 0.208E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495820700283E+03 -0.20805E-02 -0.71964E-01 1792 0.173E+00 0.209E-01
DAV: 2 -0.495823002181E+03 -0.23019E-02 -0.12970E-02 2112 0.229E-01 0.522E-01
DAV: 3 -0.495823713253E+03 -0.71107E-03 -0.13503E-02 2240 0.875E-02 0.675E-01
DAV: 4 -0.495821752005E+03 0.19612E-02 -0.22741E-04 2112 0.560E-02 0.547E-02
DAV: 5 -0.495821788234E+03 -0.36230E-04 -0.44961E-04 2112 0.372E-02 0.113E-01
DAV: 6 -0.495821821336E+03 -0.33101E-04 -0.15336E-03 2272 0.190E-02 0.155E-01
DAV: 7 -0.495821752727E+03 0.68609E-04 -0.40010E-04 1696 0.106E-02 0.144E-02
DAV: 8 -0.495821753730E+03 -0.10038E-05 -0.83603E-06 1472 0.718E-03
40 F= -.50076736E+03 E0= -.50073369E+03 d E =-.266287E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002663 1 .order -0.002666 -0.002937 -0.002396
step: 0.6125(harm= 0.8319) dis= 0.01229 next Energy= -500.772673 (dE=-0.798E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495818478115E+03 0.32746E-02 -0.64771E+00 1792 0.520E+00 0.615E-01
DAV: 2 -0.495835543330E+03 -0.17065E-01 -0.11485E-01 2176 0.673E-01 0.120E+00
DAV: 3 -0.495850313913E+03 -0.14771E-01 -0.11964E-01 2208 0.265E-01 0.208E+00
DAV: 4 -0.495827736187E+03 0.22578E-01 -0.23780E-03 2240 0.182E-01 0.176E-01
DAV: 5 -0.495841079076E+03 -0.13343E-01 -0.37432E-02 2304 0.150E-01 0.198E+00
DAV: 6 -0.495827776301E+03 0.13303E-01 -0.21002E-02 2432 0.110E-01 0.728E-02
DAV: 7 -0.495827795607E+03 -0.19306E-04 -0.34649E-04 2048 0.342E-02 0.623E-02
DAV: 8 -0.495827796286E+03 -0.67944E-06 -0.10979E-04 2176 0.180E-02 0.586E-02
DAV: 9 -0.495827781411E+03 0.14875E-04 -0.22636E-05 1664 0.973E-03 0.134E-02
DAV: 10 -0.495827781353E+03 0.58222E-07 -0.11519E-05 1600 0.769E-03
41 F= -.50077201E+03 E0= -.50073846E+03 d E =-.731675E-02
curvature: -4.04 expect dE=-0.483E-01 dE for cont linesearch -0.456E-03
ZBRENT: extrapolating
opt : 0.8184 next Energy= -500.772511 (dE=-0.782E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495826937289E+03 0.84412E-03 -0.13010E+00 1792 0.232E+00 0.275E-01
DAV: 2 -0.495829557663E+03 -0.26204E-02 -0.23430E-02 2176 0.298E-01 0.377E-01
DAV: 3 -0.495837113145E+03 -0.75555E-02 -0.10373E-02 2176 0.127E-01 0.136E+00
DAV: 4 -0.495828801547E+03 0.83116E-02 -0.79135E-04 2208 0.102E-01 0.947E-02
DAV: 5 -0.495831737536E+03 -0.29360E-02 -0.10520E-02 2368 0.644E-02 0.997E-01
DAV: 6 -0.495828834415E+03 0.29031E-02 -0.48679E-03 2272 0.551E-02 0.233E-02
DAV: 7 -0.495828848128E+03 -0.13713E-04 -0.95157E-05 2048 0.192E-02 0.348E-02
DAV: 8 -0.495828847047E+03 0.10804E-05 -0.23573E-05 1536 0.803E-03
42 F= -.50077247E+03 E0= -.50073887E+03 d E =-.777842E-02
curvature: -4.42 expect dE=-0.771E-01 dE for cont linesearch -0.180E-05
trial: gam= 0.76718 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.291E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.139E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495831024329E+03 -0.21762E-02 -0.16522E+00 1792 0.259E+00 0.274E-01
DAV: 2 -0.495833937318E+03 -0.29130E-02 -0.28751E-02 2176 0.326E-01 0.316E-01
DAV: 3 -0.495841561708E+03 -0.76244E-02 -0.15402E-03 2112 0.127E-01 0.125E+00
DAV: 4 -0.495833378463E+03 0.81832E-02 -0.10690E-02 2144 0.108E-01 0.122E-01
DAV: 5 -0.495836014751E+03 -0.26363E-02 -0.12081E-02 2336 0.616E-02 0.949E-01
DAV: 6 -0.495833394762E+03 0.26200E-02 -0.45473E-03 2304 0.537E-02 0.438E-02
DAV: 7 -0.495833403760E+03 -0.89986E-05 -0.90222E-05 2016 0.201E-02
43 F= -.50077621E+03 E0= -.50074268E+03 d E =-.373203E-02
trial-energy change: -0.003732 1 .order -0.003699 -0.004932 -0.002467
step: 0.5727(harm= 0.5727) dis= 0.00954 next Energy= -500.777408 (dE=-0.493E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495833137458E+03 0.25730E-03 -0.16559E+00 1792 0.259E+00 0.277E-01
DAV: 2 -0.495836422158E+03 -0.32847E-02 -0.29228E-02 2176 0.330E-01 0.426E-01
DAV: 3 -0.495841243694E+03 -0.48215E-02 -0.17738E-03 2080 0.117E-01 0.108E+00
DAV: 4 -0.495835637276E+03 0.56064E-02 -0.78940E-03 2080 0.943E-02 0.203E-01
DAV: 5 -0.495836639537E+03 -0.10023E-02 -0.11482E-02 2304 0.475E-02 0.614E-01
DAV: 6 -0.495835569455E+03 0.10701E-02 -0.27500E-03 2176 0.463E-02 0.684E-02
DAV: 7 -0.495835559489E+03 0.99665E-05 -0.25097E-04 2016 0.224E-02 0.354E-02
DAV: 8 -0.495835557607E+03 0.18823E-05 -0.33749E-05 1664 0.107E-02
44 F= -.50077754E+03 E0= -.50074398E+03 d E =-.506723E-02
curvature: -2.31 expect dE=-0.272E-01 dE for cont linesearch -0.238E-05
trial: gam= 0.62801 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.378E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.672E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495838097725E+03 -0.25382E-02 -0.11995E+00 1792 0.220E+00 0.201E-01
DAV: 2 -0.495840270681E+03 -0.21730E-02 -0.20132E-02 2112 0.276E-01 0.309E-01
DAV: 3 -0.495843265079E+03 -0.29944E-02 -0.26039E-03 2144 0.899E-02 0.897E-01
DAV: 4 -0.495839770680E+03 0.34944E-02 -0.45926E-04 2112 0.710E-02 0.791E-02
DAV: 5 -0.495841633464E+03 -0.18628E-02 -0.71783E-03 2336 0.529E-02 0.802E-01
DAV: 6 -0.495839766196E+03 0.18673E-02 -0.36576E-03 2400 0.450E-02 0.403E-02
DAV: 7 -0.495839769384E+03 -0.31880E-05 -0.14077E-04 1952 0.168E-02 0.211E-02
DAV: 8 -0.495839770197E+03 -0.81222E-06 -0.19175E-05 1600 0.789E-03
45 F= -.50078098E+03 E0= -.50074738E+03 d E =-.344267E-02
trial-energy change: -0.003443 1 .order -0.003423 -0.004118 -0.002728
step: 1.0179(harm= 1.0179) dis= 0.00967 next Energy= -500.783643 (dE=-0.610E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495837591476E+03 0.21779E-02 -0.46256E+00 1792 0.432E+00 0.392E-01
DAV: 2 -0.495847543582E+03 -0.99521E-02 -0.76340E-02 2112 0.546E-01 0.849E-01
DAV: 3 -0.495851487606E+03 -0.39440E-02 -0.44328E-02 2176 0.165E-01 0.128E+00
DAV: 4 -0.495843944951E+03 0.75427E-02 -0.10196E-03 2112 0.115E-01 0.124E-01
DAV: 5 -0.495846385015E+03 -0.24401E-02 -0.79425E-03 2240 0.979E-02 0.926E-01
DAV: 6 -0.495843902683E+03 0.24823E-02 -0.56537E-03 2240 0.552E-02 0.716E-02
DAV: 7 -0.495843895080E+03 0.76030E-05 -0.97052E-05 2080 0.207E-02
46 F= -.50078363E+03 E0= -.50075002E+03 d E =-.608827E-02
curvature: -2.85 expect dE=-0.339E-01 dE for cont linesearch -0.281E-05
trial: gam= 1.09099 g(F)= 0.119E-01 g(S)= 0.000E+00 ort =-0.257E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.913E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.495844775505E+03 -0.87282E-03 -0.17126E+00 1792 0.263E+00 0.341E-01
DAV: 2 -0.495851008503E+03 -0.62330E-02 -0.31862E-02 2144 0.355E-01 0.898E-01
DAV: 3 -0.495850850524E+03 0.15798E-03 -0.14397E-03 2176 0.129E-01 0.849E-01
DAV: 4 -0.495847482430E+03 0.33681E-02 -0.74491E-03 2048 0.809E-02 0.878E-02
DAV: 5 -0.495847663975E+03 -0.18154E-03 -0.14021E-03 2208 0.534E-02 0.268E-01
DAV: 6 -0.495847505062E+03 0.15891E-03 -0.28724E-03 2272 0.263E-02 0.113E-01