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 0.511218089299E+04 0.51122E+04 -0.35592E+05 4224 0.205E+03 DAV: 2 -0.277563289883E+03 -0.53897E+04 -0.52491E+04 5184 0.410E+02 DAV: 3 -0.738878047868E+03 -0.46131E+03 -0.45935E+03 5408 0.124E+02 DAV: 4 -0.751571587133E+03 -0.12694E+02 -0.12655E+02 5824 0.188E+01 DAV: 5 -0.752065624787E+03 -0.49404E+00 -0.49381E+00 6624 0.320E+00 0.133E+02 DAV: 6 -0.674332613313E+03 0.77733E+02 -0.32518E+02 5088 0.293E+01 0.767E+01 DAV: 7 -0.674333977566E+03 -0.13643E-02 -0.21589E+01 5376 0.772E+00 0.125E+01 DAV: 8 -0.674159416175E+03 0.17456E+00 -0.12463E+00 5632 0.223E+00 0.398E+00 DAV: 9 -0.674153566654E+03 0.58495E-02 -0.23534E-01 5216 0.111E+00 0.107E+00 DAV: 10 -0.674161221779E+03 -0.76551E-02 -0.58652E-02 5824 0.581E-01 0.528E-01 DAV: 11 -0.674163864691E+03 -0.26429E-02 -0.12161E-02 5024 0.254E-01 0.257E-01 DAV: 12 -0.674164137927E+03 -0.27324E-03 -0.42662E-03 4800 0.158E-01 1 F= -.68630765E+03 E0= -.68630765E+03 d E =-.686308E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.333E+01 g(S)= 0.183E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.351E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.672630170109E+03 0.15337E+01 -0.46779E+02 4704 0.415E+01 0.154E+01 DAV: 2 -0.673096016810E+03 -0.46585E+00 -0.14787E+01 5344 0.718E+00 0.983E+00 DAV: 3 -0.672811385500E+03 0.28463E+00 -0.13313E+00 5184 0.227E+00 0.560E+00 DAV: 4 -0.672750520326E+03 0.60865E-01 -0.24154E-01 5344 0.107E+00 0.177E+00 DAV: 5 -0.672745700169E+03 0.48202E-02 -0.48507E-02 5344 0.518E-01 0.402E-01 DAV: 6 -0.672744963965E+03 0.73620E-03 -0.15613E-02 5120 0.235E-01 0.238E-01 DAV: 7 -0.672744422331E+03 0.54163E-03 -0.18436E-03 4416 0.892E-02 2 F= -.68476580E+03 E0= -.68476580E+03 d E =0.154185E+01 trial-energy change: 1.541851 1 .order 1.737572 -3.508455 6.983599 step: 0.3602(harm= 0.3344) dis= 0.02319 next Energy= -686.948646 (dE=-0.641E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674890936129E+03 -0.21460E+01 -0.19186E+02 4224 0.267E+01 0.124E+01 DAV: 2 -0.674967665791E+03 -0.76730E-01 -0.62472E+00 5376 0.473E+00 0.506E+00 DAV: 3 -0.674866886709E+03 0.10078E+00 -0.53992E-01 5120 0.152E+00 0.209E+00 DAV: 4 -0.674850944512E+03 0.15942E-01 -0.10803E-01 5344 0.659E-01 0.570E-01 DAV: 5 -0.674850136049E+03 0.80846E-03 -0.10016E-02 5312 0.223E-01 0.246E-01 DAV: 6 -0.674849812292E+03 0.32376E-03 -0.17223E-03 4224 0.882E-02 3 F= -.68694869E+03 E0= -.68694869E+03 d E =-.641037E+00 curvature: -0.17 expect dE=-0.243E+00 dE for cont linesearch -0.476E-04 trial: gam= 0.42430 g(F)= 0.136E+01 g(S)= 0.102E+00 ort =-0.316E-01 (trialstep = 0.872E+00) search vector abs. value= 0.206E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675651704390E+03 -0.80157E+00 -0.12197E+02 4480 0.212E+01 0.814E+00 DAV: 2 -0.675505334918E+03 0.14637E+00 -0.33511E+00 5248 0.346E+00 0.412E+00 DAV: 3 -0.675417677511E+03 0.87657E-01 -0.32761E-01 5184 0.111E+00 0.233E+00 DAV: 4 -0.675405307358E+03 0.12370E-01 -0.65450E-02 5536 0.536E-01 0.853E-01 DAV: 5 -0.675404840921E+03 0.46644E-03 -0.96018E-03 5568 0.214E-01 4 F= -.68736161E+03 E0= -.68736161E+03 d E =-.412916E+00 trial-energy change: -0.412916 1 .order -0.415073 -1.258879 0.428733 step: 0.6505(harm= 0.6505) dis= 0.03824 next Energy= -687.418224 (dE=-0.470E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675439786991E+03 -0.34480E-01 -0.78082E+00 4416 0.538E+00 0.218E+00 DAV: 2 -0.675427166615E+03 0.12620E-01 -0.21723E-01 5216 0.883E-01 0.925E-01 DAV: 3 -0.675421818967E+03 0.53476E-02 -0.21616E-02 5184 0.291E-01 0.448E-01 DAV: 4 -0.675421173661E+03 0.64531E-03 -0.41732E-03 5408 0.131E-01 5 F= -.68741385E+03 E0= -.68741385E+03 d E =-.465157E+00 curvature: -0.46 expect dE=-0.571E+00 dE for cont linesearch -0.409E-05 trial: gam= 0.84408 g(F)= 0.121E+01 g(S)= 0.214E-01 ort =-0.426E-02 (trialstep = 0.634E+00) search vector abs. value= 0.269E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675844821589E+03 -0.42300E+00 -0.10302E+02 4224 0.196E+01 0.602E+00 DAV: 2 -0.675860594882E+03 -0.15773E-01 -0.27372E+00 5184 0.309E+00 0.336E+00 DAV: 3 -0.675808681224E+03 0.51914E-01 -0.13054E-01 5312 0.773E-01 0.158E+00 DAV: 4 -0.675799203584E+03 0.94776E-02 -0.51209E-02 5568 0.439E-01 0.442E-01 DAV: 5 -0.675798695624E+03 0.50796E-03 -0.71368E-03 5408 0.198E-01 6 F= -.68770440E+03 E0= -.68770440E+03 d E =-.290552E+00 trial-energy change: -0.290552 1 .order -0.285484 -0.777201 0.206234 step: 0.5044(harm= 0.5012) dis= 0.03271 next Energy= -687.725462 (dE=-0.312E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675805339426E+03 -0.61358E-02 -0.43336E+00 4288 0.402E+00 0.117E+00 DAV: 2 -0.675804544957E+03 0.79447E-03 -0.11998E-01 5184 0.642E-01 0.738E-01 DAV: 3 -0.675802440995E+03 0.21040E-02 -0.45899E-03 5248 0.146E-01 0.432E-01 DAV: 4 -0.675801798567E+03 0.64243E-03 -0.29277E-03 4640 0.108E-01 7 F= -.68772537E+03 E0= -.68772537E+03 d E =-.311524E+00 curvature: -0.55 expect dE=-0.224E+00 dE for cont linesearch -0.374E-05 trial: gam= 0.31559 g(F)= 0.400E+00 g(S)= 0.622E-02 ort = 0.428E-02 (trialstep = 0.608E+00) search vector abs. value= 0.677E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675905614882E+03 -0.10317E+00 -0.25005E+01 4224 0.959E+00 0.360E+00 DAV: 2 -0.675935467628E+03 -0.29853E-01 -0.77373E-01 5376 0.162E+00 0.201E+00 DAV: 3 -0.675921851709E+03 0.13616E-01 -0.32835E-02 5248 0.396E-01 0.926E-01 DAV: 4 -0.675919847907E+03 0.20038E-02 -0.13286E-02 5280 0.233E-01 0.234E-01 DAV: 5 -0.675919631407E+03 0.21650E-03 -0.21679E-03 4032 0.114E-01 8 F= -.68783000E+03 E0= -.68783000E+03 d E =-.104632E+00 trial-energy change: -0.104632 1 .order -0.104221 -0.248024 0.039582 step: 0.5246(harm= 0.5246) dis= 0.02030 next Energy= -687.832318 (dE=-0.107E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675920225926E+03 -0.37802E-03 -0.47160E-01 4608 0.131E+00 0.492E-01 DAV: 2 -0.675920634100E+03 -0.40817E-03 -0.14894E-02 5376 0.226E-01 0.299E-01 DAV: 3 -0.675920367085E+03 0.26702E-03 -0.57630E-04 3264 0.554E-02 9 F= -.68783260E+03 E0= -.68783260E+03 d E =-.107232E+00 curvature: -0.44 expect dE=-0.195E+00 dE for cont linesearch -0.592E-05 trial: gam= 1.10000 g(F)= 0.419E+00 g(S)= 0.284E-01 ort =-0.303E-02 (trialstep = 0.318E+00) search vector abs. value= 0.126E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676073112602E+03 -0.15248E+00 -0.99389E+00 4224 0.586E+00 0.149E+00 DAV: 2 -0.676073628868E+03 -0.51627E-03 -0.25246E-01 5152 0.905E-01 0.533E-01 DAV: 3 -0.676069766435E+03 0.38624E-02 -0.11013E-02 5184 0.217E-01 0.258E-01 DAV: 4 -0.676069106398E+03 0.66004E-03 -0.28283E-03 4672 0.111E-01 10 F= -.68795862E+03 E0= -.68795862E+03 d E =-.126013E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.126013 1 .order -0.125145 -0.141192 -0.109099 step: 1.2714(harm= 1.3983) dis= 0.06794 next Energy= -688.143192 (dE=-0.311E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676360047421E+03 -0.29028E+00 -0.89249E+01 4224 0.175E+01 0.441E+00 DAV: 2 -0.676370587197E+03 -0.10540E-01 -0.22210E+00 5152 0.267E+00 0.162E+00 DAV: 3 -0.676335284238E+03 0.35303E-01 -0.10491E-01 5184 0.657E-01 0.770E-01 DAV: 4 -0.676329876094E+03 0.54081E-02 -0.24476E-02 5408 0.317E-01 0.366E-01 DAV: 5 -0.676329501362E+03 0.37473E-03 -0.38377E-03 4992 0.143E-01 11 F= -.68814866E+03 E0= -.68814866E+03 d E =-.316052E+00 curvature: -1.96 expect dE=-0.138E+01 dE for cont linesearch -0.371E-02 trial: gam= 1.47389 g(F)= 0.686E+00 g(S)= 0.202E-01 ort = 0.489E-01 (trialstep = 0.179E+00) search vector abs. value= 0.359E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676458238095E+03 -0.12836E+00 -0.99038E+00 4224 0.564E+00 0.167E+00 DAV: 2 -0.676466003479E+03 -0.77654E-02 -0.24799E-01 5184 0.880E-01 0.719E-01 DAV: 3 -0.676461946286E+03 0.40572E-02 -0.10928E-02 5216 0.218E-01 0.386E-01 DAV: 4 -0.676461071630E+03 0.87466E-03 -0.33928E-03 5184 0.125E-01 12 F= -.68825832E+03 E0= -.68825832E+03 d E =-.109665E+00 trial-energy change: -0.109665 1 .order -0.108432 -0.139048 -0.077816 step: 0.4056(harm= 0.4056) dis= 0.03219 next Energy= -688.306534 (dE=-0.158E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676536841504E+03 -0.74895E-01 -0.15974E+01 4224 0.717E+00 0.212E+00 DAV: 2 -0.676549556076E+03 -0.12715E-01 -0.40395E-01 5184 0.113E+00 0.929E-01 DAV: 3 -0.676542921892E+03 0.66342E-02 -0.17810E-02 5216 0.279E-01 0.495E-01 DAV: 4 -0.676541415819E+03 0.15061E-02 -0.54455E-03 5280 0.163E-01 0.168E-01 DAV: 5 -0.676541321505E+03 0.94314E-04 -0.79757E-04 3488 0.707E-02 13 F= -.68831049E+03 E0= -.68831049E+03 d E =-.161837E+00 curvature: -0.93 expect dE=-0.198E+00 dE for cont linesearch -0.529E-04 trial: gam= 0.42990 g(F)= 0.175E+00 g(S)= 0.365E-01 ort = 0.142E-01 (trialstep = 0.224E+00) search vector abs. value= 0.887E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676574302463E+03 -0.32887E-01 -0.31998E+00 4288 0.329E+00 0.642E-01 DAV: 2 -0.676578266008E+03 -0.39635E-02 -0.74891E-02 5376 0.510E-01 0.353E-01 DAV: 3 -0.676577296057E+03 0.96995E-03 -0.29673E-03 4800 0.118E-01 14 F= -.68835351E+03 E0= -.68835351E+03 d E =-.430181E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.043018 1 .order -0.043047 -0.048806 -0.037287 step: 0.8960(harm= 0.9491) dis= 0.04103 next Energy= -688.413891 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676588400048E+03 -0.10134E-01 -0.28578E+01 4224 0.985E+00 0.194E+00 DAV: 2 -0.676620274622E+03 -0.31875E-01 -0.65742E-01 5344 0.152E+00 0.110E+00 DAV: 3 -0.676611238331E+03 0.90363E-02 -0.28834E-02 5184 0.372E-01 0.599E-01 DAV: 4 -0.676608356524E+03 0.28818E-02 -0.95197E-03 5184 0.212E-01 0.199E-01 DAV: 5 -0.676608043839E+03 0.31268E-03 -0.12154E-03 3648 0.111E-01 15 F= -.68840515E+03 E0= -.68840515E+03 d E =-.946587E-01 curvature: -1.92 expect dE=-0.700E+00 dE for cont linesearch -0.106E-03 trial: gam= 1.68706 g(F)= 0.339E+00 g(S)= 0.254E-01 ort =-0.698E-02 (trialstep = 0.111E+00) search vector abs. value= 0.287E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676630544648E+03 -0.22188E-01 -0.23148E+00 4416 0.285E+00 0.752E-01 DAV: 2 -0.676632034907E+03 -0.14903E-02 -0.54244E-02 5248 0.429E-01 0.295E-01 DAV: 3 -0.676631004206E+03 0.10307E-02 -0.24118E-03 4256 0.110E-01 0.153E-01 DAV: 4 -0.676630782102E+03 0.22210E-03 -0.75508E-04 2848 0.631E-02 16 F= -.68843990E+03 E0= -.68843990E+03 d E =-.347508E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.034751 1 .order -0.034920 -0.039132 -0.030707 step: 0.4438(harm= 0.5153) dis= 0.03987 next Energy= -688.496035 (dE=-0.909E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676649043444E+03 -0.18039E-01 -0.20804E+01 4224 0.857E+00 0.225E+00 DAV: 2 -0.676659830804E+03 -0.10787E-01 -0.48702E-01 5248 0.130E+00 0.900E-01 DAV: 3 -0.676650523731E+03 0.93071E-02 -0.26221E-02 5184 0.351E-01 0.481E-01 DAV: 4 -0.676648286584E+03 0.22371E-02 -0.69736E-03 5216 0.193E-01 0.183E-01 DAV: 5 -0.676648129478E+03 0.15711E-03 -0.11008E-03 3616 0.819E-02 17 F= -.68849327E+03 E0= -.68849327E+03 d E =-.881201E-01 curvature: -2.03 expect dE=-0.325E+00 dE for cont linesearch -0.147E-02 ZBRENT: extrapolating opt : 0.5094 next Energy= -688.494769 (dE=-0.896E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676642423283E+03 0.58633E-02 -0.81218E-01 4608 0.169E+00 0.456E-01 DAV: 2 -0.676642992871E+03 -0.56959E-03 -0.19018E-02 5248 0.254E-01 0.178E-01 DAV: 3 -0.676642617488E+03 0.37538E-03 -0.76543E-04 3168 0.641E-02 18 F= -.68849486E+03 E0= -.68849486E+03 d E =-.897123E-01 curvature: -2.06 expect dE=-0.389E+00 dE for cont linesearch -0.496E-04 trial: gam= 0.40067 g(F)= 0.184E+00 g(S)= 0.500E-02 ort = 0.830E-02 (trialstep = 0.191E+00) search vector abs. value= 0.655E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676661220910E+03 -0.18228E-01 -0.18681E+00 4544 0.256E+00 0.663E-01 DAV: 2 -0.676662270481E+03 -0.10496E-02 -0.48391E-02 5344 0.409E-01 0.331E-01 DAV: 3 -0.676661453663E+03 0.81682E-03 -0.23730E-03 4704 0.104E-01 19 F= -.68852508E+03 E0= -.68852508E+03 d E =-.302192E-01 trial-energy change: -0.030219 1 .order -0.030726 -0.036578 -0.024875 step: 0.5959(harm= 0.5959) dis= 0.02267 next Energy= -688.552028 (dE=-0.572E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676662178489E+03 0.91993E-04 -0.84303E+00 4224 0.544E+00 0.142E+00 DAV: 2 -0.676666293573E+03 -0.41151E-02 -0.21809E-01 5344 0.874E-01 0.711E-01 DAV: 3 -0.676662607817E+03 0.36858E-02 -0.11183E-02 5184 0.225E-01 0.355E-01 DAV: 4 -0.676661800584E+03 0.80723E-03 -0.35755E-03 5152 0.130E-01 20 F= -.68854963E+03 E0= -.68854963E+03 d E =-.547657E-01 curvature: -1.02 expect dE=-0.197E+00 dE for cont linesearch -0.423E-04 trial: gam= 1.06418 g(F)= 0.190E+00 g(S)= 0.368E-02 ort =-0.522E-02 (trialstep = 0.193E+00) search vector abs. value= 0.925E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676676311994E+03 -0.13704E-01 -0.23000E+00 4448 0.296E+00 0.933E-01 DAV: 2 -0.676677347532E+03 -0.10355E-02 -0.62190E-02 5216 0.469E-01 0.290E-01 DAV: 3 -0.676676510740E+03 0.83679E-03 -0.27904E-03 4576 0.111E-01 21 F= -.68858082E+03 E0= -.68858082E+03 d E =-.311898E-01 trial-energy change: -0.031190 1 .order -0.031504 -0.036224 -0.026785 step: 0.7388(harm= 0.7388) dis= 0.03569 next Energy= -688.619136 (dE=-0.695E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676661355274E+03 0.15992E-01 -0.18410E+01 4224 0.838E+00 0.268E+00 DAV: 2 -0.676667131107E+03 -0.57758E-02 -0.49095E-01 5216 0.132E+00 0.830E-01 DAV: 3 -0.676660243466E+03 0.68876E-02 -0.24048E-02 5184 0.319E-01 0.429E-01 DAV: 4 -0.676658753005E+03 0.14905E-02 -0.81612E-03 5440 0.194E-01 0.186E-01 DAV: 5 -0.676658654709E+03 0.98296E-04 -0.87536E-04 3360 0.796E-02 22 F= -.68860996E+03 E0= -.68860996E+03 d E =-.603325E-01 curvature: -1.82 expect dE=-0.417E+00 dE for cont linesearch -0.144E-02 trial: gam= 1.24135 g(F)= 0.225E+00 g(S)= 0.499E-02 ort =-0.271E-01 (trialstep = 0.176E+00) search vector abs. value= 0.159E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676669215202E+03 -0.10462E-01 -0.35021E+00 4352 0.362E+00 0.774E-01 DAV: 2 -0.676671805847E+03 -0.25906E-02 -0.83852E-02 5344 0.551E-01 0.410E-01 DAV: 3 -0.676670425803E+03 0.13800E-02 -0.31922E-03 4960 0.127E-01 0.226E-01 DAV: 4 -0.676670021394E+03 0.40441E-03 -0.16736E-03 4032 0.891E-02 23 F= -.68863785E+03 E0= -.68863785E+03 d E =-.278875E-01 trial-energy change: -0.027887 1 .order -0.027820 -0.034484 -0.021155 step: 0.4548(harm= 0.4548) dis= 0.02730 next Energy= -688.654569 (dE=-0.446E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676660070327E+03 0.10355E-01 -0.88082E+00 4224 0.574E+00 0.126E+00 DAV: 2 -0.676665608323E+03 -0.55380E-02 -0.21206E-01 5344 0.882E-01 0.662E-01 DAV: 3 -0.676662149315E+03 0.34590E-02 -0.86977E-03 5280 0.204E-01 0.360E-01 DAV: 4 -0.676661099810E+03 0.10495E-02 -0.44580E-03 5056 0.145E-01 0.127E-01 DAV: 5 -0.676661034759E+03 0.65050E-04 -0.66650E-04 3360 0.695E-02 24 F= -.68865511E+03 E0= -.68865511E+03 d E =-.451513E-01 curvature: -1.84 expect dE=-0.224E+00 dE for cont linesearch -0.157E-04 trial: gam= 0.26267 g(F)= 0.114E+00 g(S)= 0.742E-02 ort = 0.368E-02 (trialstep = 0.232E+00) search vector abs. value= 0.233E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676687171845E+03 -0.26072E-01 -0.15902E+00 4352 0.237E+00 0.577E-01 DAV: 2 -0.676689614263E+03 -0.24424E-02 -0.37625E-02 5344 0.361E-01 0.238E-01 DAV: 3 -0.676689044028E+03 0.57024E-03 -0.12944E-03 4000 0.858E-02 25 F= -.68867843E+03 E0= -.68867843E+03 d E =-.233169E-01 trial-energy change: -0.023317 1 .order -0.023415 -0.028438 -0.018393 step: 0.6557(harm= 0.6557) dis= 0.01055 next Energy= -688.695369 (dE=-0.403E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676707306179E+03 -0.17692E-01 -0.52715E+00 4224 0.431E+00 0.107E+00 DAV: 2 -0.676714766531E+03 -0.74604E-02 -0.11949E-01 5344 0.647E-01 0.447E-01 DAV: 3 -0.676712845699E+03 0.19208E-02 -0.47090E-03 5280 0.157E-01 0.214E-01 DAV: 4 -0.676712443301E+03 0.40240E-03 -0.18549E-03 4480 0.898E-02 26 F= -.68869324E+03 E0= -.68869324E+03 d E =-.381275E-01 curvature: -0.62 expect dE=-0.109E+00 dE for cont linesearch -0.223E-03 trial: gam= 1.55086 g(F)= 0.168E+00 g(S)= 0.680E-02 ort =-0.913E-02 (trialstep = 0.104E+00) search vector abs. value= 0.708E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676733510723E+03 -0.20665E-01 -0.73055E-01 4544 0.165E+00 0.346E-01 DAV: 2 -0.676733913442E+03 -0.40272E-03 -0.15619E-02 5248 0.241E-01 0.137E-01 DAV: 3 -0.676733674446E+03 0.23900E-03 -0.63592E-04 3264 0.592E-02 27 F= -.68870893E+03 E0= -.68870893E+03 d E =-.156934E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015693 1 .order -0.015711 -0.016765 -0.014658 step: 0.4172(harm= 0.8301) dis= 0.01404 next Energy= -688.759948 (dE=-0.667E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676779908269E+03 -0.45995E-01 -0.65270E+00 4224 0.494E+00 0.100E+00 DAV: 2 -0.676783047055E+03 -0.31388E-02 -0.13393E-01 5248 0.704E-01 0.411E-01 DAV: 3 -0.676780933660E+03 0.21134E-02 -0.63973E-03 5248 0.174E-01 0.225E-01 DAV: 4 -0.676780317601E+03 0.61606E-03 -0.24500E-03 4544 0.109E-01 28 F= -.68873895E+03 E0= -.68873895E+03 d E =-.457122E-01 curvature: -1.24 expect dE=-0.870E-01 dE for cont linesearch -0.471E-02 ZBRENT: increasing intervall opt : 1.0431 next Energy= -688.715988 (dE=-0.227E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676793422792E+03 -0.12489E-01 -0.26210E+01 4224 0.989E+00 0.198E+00 DAV: 2 -0.676807829035E+03 -0.14406E-01 -0.53989E-01 5248 0.141E+00 0.817E-01 DAV: 3 -0.676799340035E+03 0.84890E-02 -0.25366E-02 5408 0.347E-01 0.444E-01 DAV: 4 -0.676796928461E+03 0.24116E-02 -0.98953E-03 5216 0.214E-01 0.178E-01 DAV: 5 -0.676796610503E+03 0.31796E-03 -0.11567E-03 3520 0.103E-01 29 F= -.68872193E+03 E0= -.68872193E+03 d E =-.286901E-01 curvature: 6.03 expect dE= 0.151E+01 dE for cont linesearch 0.101E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6193 next Energy= -688.744198 (dE=-0.510E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676795647313E+03 0.12811E-02 -0.12026E+01 4224 0.670E+00 0.136E+00 DAV: 2 -0.676801593129E+03 -0.59458E-02 -0.25598E-01 5248 0.972E-01 0.552E-01 DAV: 3 -0.676797872725E+03 0.37204E-02 -0.11871E-02 5440 0.236E-01 0.312E-01 DAV: 4 -0.676796803071E+03 0.10697E-02 -0.45430E-03 5152 0.145E-01 0.121E-01 DAV: 5 -0.676796697765E+03 0.10531E-03 -0.50284E-04 3264 0.657E-02 30 F= -.68874459E+03 E0= -.68874459E+03 d E =-.513476E-01 curvature: -0.31 expect dE=-0.277E-01 dE for cont linesearch -0.468E-06 trial: gam= 0.33002 g(F)= 0.803E-01 g(S)= 0.822E-02 ort = 0.103E-02 (trialstep = 0.207E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676811892074E+03 -0.15089E-01 -0.90038E-01 4224 0.175E+00 0.457E-01 DAV: 2 -0.676813051238E+03 -0.11592E-02 -0.22913E-02 5344 0.281E-01 0.258E-01 DAV: 3 -0.676812704383E+03 0.34685E-03 -0.87373E-04 3360 0.681E-02 31 F= -.68875922E+03 E0= -.68875922E+03 d E =-.146349E-01 trial-energy change: -0.014635 1 .order -0.014866 -0.018418 -0.011314 step: 0.5375(harm= 0.5375) dis= 0.00885 next Energy= -688.768466 (dE=-0.239E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676820619946E+03 -0.75687E-02 -0.22499E+00 4224 0.277E+00 0.747E-01 DAV: 2 -0.676823257587E+03 -0.26376E-02 -0.55222E-02 5344 0.442E-01 0.429E-01 DAV: 3 -0.676822456297E+03 0.80129E-03 -0.26121E-03 5056 0.111E-01 32 F= -.68876676E+03 E0= -.68876676E+03 d E =-.221740E-01 curvature: -0.50 expect dE=-0.443E-01 dE for cont linesearch -0.707E-04 trial: gam= 1.06298 g(F)= 0.779E-01 g(S)= 0.103E-01 ort =-0.483E-02 (trialstep = 0.171E+00) search vector abs. value= 0.266E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676836617326E+03 -0.13360E-01 -0.76480E-01 4608 0.168E+00 0.557E-01 DAV: 2 -0.676836798076E+03 -0.18075E-03 -0.17235E-02 5280 0.262E-01 0.208E-01 DAV: 3 -0.676836421287E+03 0.37679E-03 -0.12067E-03 3296 0.764E-02 33 F= -.68877877E+03 E0= -.68877877E+03 d E =-.120057E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012006 1 .order -0.012662 -0.014191 -0.011133 step: 0.6842(harm= 0.7939) dis= 0.01330 next Energy= -688.799697 (dE=-0.329E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676858499647E+03 -0.21702E-01 -0.69623E+00 4224 0.505E+00 0.161E+00 DAV: 2 -0.676862088004E+03 -0.35884E-02 -0.15945E-01 5280 0.775E-01 0.590E-01 DAV: 3 -0.676858712333E+03 0.33757E-02 -0.10043E-02 5344 0.210E-01 0.309E-01 DAV: 4 -0.676857855046E+03 0.85729E-03 -0.39523E-03 4992 0.137E-01 34 F= -.68879420E+03 E0= -.68879420E+03 d E =-.274413E-01 curvature: -1.23 expect dE=-0.106E+00 dE for cont linesearch -0.444E-04 trial: gam= 0.81571 g(F)= 0.844E-01 g(S)= 0.138E-02 ort =-0.309E-02 (trialstep = 0.274E+00) search vector abs. value= 0.258E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676877654473E+03 -0.18942E-01 -0.13898E+00 4352 0.225E+00 0.589E-01 DAV: 2 -0.676878679330E+03 -0.10249E-02 -0.32818E-02 5376 0.354E-01 0.346E-01 DAV: 3 -0.676877969090E+03 0.71024E-03 -0.20435E-03 4480 0.103E-01 35 F= -.68881106E+03 E0= -.68881106E+03 d E =-.168510E-01 trial-energy change: -0.016851 1 .order -0.017218 -0.022785 -0.011651 step: 0.5601(harm= 0.5601) dis= 0.01206 next Energy= -688.817519 (dE=-0.233E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676886225192E+03 -0.75459E-02 -0.15004E+00 4288 0.233E+00 0.639E-01 DAV: 2 -0.676887093034E+03 -0.86784E-03 -0.33136E-02 5376 0.356E-01 0.383E-01 DAV: 3 -0.676886311683E+03 0.78135E-03 -0.25000E-03 4864 0.113E-01 36 F= -.68881595E+03 E0= -.68881595E+03 d E =-.217453E-01 curvature: -0.87 expect dE=-0.504E-01 dE for cont linesearch -0.606E-04 trial: gam= 0.76342 g(F)= 0.555E-01 g(S)= 0.267E-02 ort =-0.424E-02 (trialstep = 0.331E+00) search vector abs. value= 0.202E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676895764335E+03 -0.86713E-02 -0.20651E+00 4224 0.265E+00 0.650E-01 DAV: 2 -0.676898068115E+03 -0.23038E-02 -0.43236E-02 5344 0.386E-01 0.352E-01 DAV: 3 -0.676897054708E+03 0.10134E-02 -0.15665E-03 3840 0.103E-01 0.176E-01 DAV: 4 -0.676896860153E+03 0.19455E-03 -0.11439E-03 3840 0.716E-02 37 F= -.68882941E+03 E0= -.68882941E+03 d E =-.134582E-01 trial-energy change: -0.013458 1 .order -0.013564 -0.018185 -0.008944 step: 0.6513(harm= 0.6513) dis= 0.01183 next Energy= -688.833843 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676898093742E+03 -0.10390E-02 -0.19567E+00 4288 0.258E+00 0.612E-01 DAV: 2 -0.676900501773E+03 -0.24080E-02 -0.41995E-02 5344 0.380E-01 0.327E-01 DAV: 3 -0.676899591404E+03 0.91037E-03 -0.13737E-03 3840 0.966E-02 38 F= -.68883494E+03 E0= -.68883494E+03 d E =-.189882E-01 curvature: -1.20 expect dE=-0.888E-01 dE for cont linesearch -0.418E-03 trial: gam= 1.04919 g(F)= 0.716E-01 g(S)= 0.262E-02 ort = 0.840E-02 (trialstep = 0.254E+00) search vector abs. value= 0.314E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676911447552E+03 -0.10946E-01 -0.17756E+00 4224 0.252E+00 0.609E-01 DAV: 2 -0.676912995157E+03 -0.15476E-02 -0.37628E-02 5216 0.363E-01 0.279E-01 DAV: 3 -0.676912196058E+03 0.79910E-03 -0.15295E-03 3776 0.945E-02 39 F= -.68885161E+03 E0= -.68885161E+03 d E =-.166743E-01 trial-energy change: -0.016674 1 .order -0.017676 -0.021084 -0.014268 step: 0.7853(harm= 0.7853) dis= 0.01884 next Energy= -688.867549 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676912517840E+03 0.47732E-03 -0.78181E+00 4224 0.529E+00 0.128E+00 DAV: 2 -0.676919302683E+03 -0.67848E-02 -0.16410E-01 5280 0.757E-01 0.605E-01 DAV: 3 -0.676915736787E+03 0.35659E-02 -0.71460E-03 5344 0.197E-01 0.310E-01 DAV: 4 -0.676914806872E+03 0.92992E-03 -0.32340E-03 4960 0.120E-01 40 F= -.68886275E+03 E0= -.68886275E+03 d E =-.278095E-01 curvature: -1.48 expect dE=-0.945E-01 dE for cont linesearch -0.585E-03 ZBRENT: interpolating opt : 0.6975 next Energy= -688.863236 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676916432140E+03 -0.69535E-03 -0.21504E-01 4608 0.882E-01 0.190E-01 DAV: 2 -0.676916644375E+03 -0.21223E-03 -0.44960E-03 4800 0.125E-01 41 F= -.68886318E+03 E0= -.68886318E+03 d E =-.282387E-01 curvature: -1.24 expect dE=-0.575E-01 dE for cont linesearch -0.317E-05 trial: gam= 0.86546 g(F)= 0.456E-01 g(S)= 0.727E-03 ort =-0.896E-03 (trialstep = 0.343E+00) search vector abs. value= 0.280E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922172952E+03 -0.57408E-02 -0.25341E+00 4224 0.303E+00 0.779E-01 DAV: 2 -0.676926067264E+03 -0.38943E-02 -0.56820E-02 5248 0.441E-01 0.372E-01 DAV: 3 -0.676925269166E+03 0.79810E-03 -0.16211E-03 3520 0.100E-01 42 F= -.68887434E+03 E0= -.68887434E+03 d E =-.111593E-01 trial-energy change: -0.011159 1 .order -0.011564 -0.015618 -0.007510 step: 0.6599(harm= 0.6599) dis= 0.01430 next Energy= -688.878219 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922749346E+03 0.33179E-02 -0.21185E+00 4224 0.277E+00 0.754E-01 DAV: 2 -0.676925335565E+03 -0.25862E-02 -0.44551E-02 5344 0.393E-01 0.379E-01 DAV: 3 -0.676924589725E+03 0.74584E-03 -0.14836E-03 3424 0.937E-02 43 F= -.68887601E+03 E0= -.68887601E+03 d E =-.128318E-01 curvature: -2.03 expect dE=-0.139E+00 dE for cont linesearch -0.119E-03 trial: gam= 1.55083 g(F)= 0.646E-01 g(S)= 0.388E-02 ort =-0.405E-02 (trialstep = 0.156E+00) search vector abs. value= 0.729E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676927554551E+03 -0.22190E-02 -0.12981E+00 4288 0.211E+00 0.389E-01 DAV: 2 -0.676928737564E+03 -0.11830E-02 -0.25212E-02 5184 0.293E-01 0.219E-01 DAV: 3 -0.676928167234E+03 0.57033E-03 -0.89911E-04 3200 0.768E-02 44 F= -.68888357E+03 E0= -.68888357E+03 d E =-.756665E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007567 1 .order -0.008518 -0.009699 -0.007338 step: 0.6235(harm= 0.6404) dis= 0.02040 next Energy= -688.895931 (dE=-0.199E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676919675607E+03 0.90620E-02 -0.11841E+01 4224 0.637E+00 0.115E+00 DAV: 2 -0.676931398464E+03 -0.11723E-01 -0.23425E-01 5184 0.892E-01 0.652E-01 DAV: 3 -0.676926179646E+03 0.52188E-02 -0.96190E-03 5248 0.237E-01 0.321E-01 DAV: 4 -0.676925046151E+03 0.11335E-02 -0.41795E-03 5184 0.138E-01 0.917E-02 DAV: 5 -0.676925023537E+03 0.22614E-04 -0.49872E-04 2688 0.540E-02 45 F= -.68889240E+03 E0= -.68889240E+03 d E =-.163966E-01 curvature: -3.75 expect dE=-0.358E+00 dE for cont linesearch -0.839E-04 trial: gam= 0.98391 g(F)= 0.953E-01 g(S)= 0.166E-03 ort =-0.404E-02 (trialstep = 0.229E+00) search vector abs. value= 0.794E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676931081758E+03 -0.60356E-02 -0.35084E+00 4224 0.351E+00 0.773E-01 DAV: 2 -0.676935360002E+03 -0.42782E-02 -0.73815E-02 5184 0.500E-01 0.413E-01 DAV: 3 -0.676934068493E+03 0.12915E-02 -0.25627E-03 4448 0.117E-01 0.229E-01 DAV: 4 -0.676933703226E+03 0.36527E-03 -0.14339E-03 3648 0.862E-02 46 F= -.68890894E+03 E0= -.68890894E+03 d E =-.165379E-01 trial-energy change: -0.016538 1 .order -0.016114 -0.020974 -0.011254 step: 0.4946(harm= 0.4946) dis= 0.01654 next Energy= -688.915035 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676929129425E+03 0.49391E-02 -0.47015E+00 4224 0.406E+00 0.906E-01 DAV: 2 -0.676934700925E+03 -0.55715E-02 -0.98821E-02 5184 0.581E-01 0.486E-01 DAV: 3 -0.676933004216E+03 0.16967E-02 -0.37175E-03 5152 0.137E-01 0.271E-01 DAV: 4 -0.676932506217E+03 0.49800E-03 -0.17034E-03 3648 0.971E-02 47 F= -.68891684E+03 E0= -.68891684E+03 d E =-.244323E-01 curvature: -2.15 expect dE=-0.105E+00 dE for cont linesearch -0.294E-04 trial: gam= 0.46842 g(F)= 0.468E-01 g(S)= 0.195E-02 ort = 0.330E-02 (trialstep = 0.282E+00) search vector abs. value= 0.226E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676941018183E+03 -0.80140E-02 -0.13939E+00 4416 0.222E+00 0.477E-01 DAV: 2 -0.676943051885E+03 -0.20337E-02 -0.34252E-02 5312 0.352E-01 0.239E-01 DAV: 3 -0.676942676364E+03 0.37552E-03 -0.12524E-03 3616 0.782E-02 48 F= -.68892700E+03 E0= -.68892700E+03 d E =-.101580E-01 trial-energy change: -0.010158 1 .order -0.010141 -0.014202 -0.006080 step: 0.4936(harm= 0.4936) dis= 0.00898 next Energy= -688.929253 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676943470383E+03 -0.41850E-03 -0.76598E-01 4416 0.164E+00 0.378E-01 DAV: 2 -0.676944387840E+03 -0.91746E-03 -0.17754E-02 5312 0.256E-01 0.196E-01 DAV: 3 -0.676944134034E+03 0.25381E-03 -0.77432E-04 3328 0.627E-02 49 F= -.68892843E+03 E0= -.68892843E+03 d E =-.115907E-01 curvature: -1.11 expect dE=-0.460E-01 dE for cont linesearch -0.667E-04 trial: gam= 1.05377 g(F)= 0.409E-01 g(S)= 0.535E-03 ort =-0.369E-02 (trialstep = 0.258E+00) search vector abs. value= 0.285E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676952997165E+03 -0.86093E-02 -0.14152E+00 4288 0.225E+00 0.491E-01 DAV: 2 -0.676954782806E+03 -0.17856E-02 -0.31349E-02 5184 0.330E-01 0.207E-01 DAV: 3 -0.676954405869E+03 0.37694E-03 -0.10341E-03 3296 0.741E-02 50 F= -.68893646E+03 E0= -.68893646E+03 d E =-.803545E-02 trial-energy change: -0.008035 1 .order -0.008400 -0.009685 -0.007115 step: 0.9709(harm= 0.9709) dis= 0.02188 next Energy= -688.946673 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676956744857E+03 -0.19621E-02 -0.10833E+01 4224 0.622E+00 0.133E+00 DAV: 2 -0.676970660050E+03 -0.13915E-01 -0.23739E-01 5184 0.906E-01 0.569E-01 DAV: 3 -0.676967858699E+03 0.28014E-02 -0.85860E-03 5184 0.201E-01 0.311E-01 DAV: 4 -0.676967166388E+03 0.69231E-03 -0.36322E-03 4800 0.133E-01 51 F= -.68894296E+03 E0= -.68894296E+03 d E =-.145304E-01 curvature: -3.68 expect dE=-0.343E+00 dE for cont linesearch -0.153E-02 ZBRENT: interpolating opt : 0.7691 next Energy= -688.944057 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676964991082E+03 0.28676E-02 -0.86961E-01 4288 0.177E+00 0.346E-01 DAV: 2 -0.676966154381E+03 -0.11633E-02 -0.19475E-02 5184 0.258E-01 0.157E-01 DAV: 3 -0.676965901812E+03 0.25257E-03 -0.54494E-04 3008 0.549E-02 52 F= -.68894348E+03 E0= -.68894348E+03 d E =-.150520E-01 curvature: -2.64 expect dE=-0.179E+00 dE for cont linesearch -0.809E-06 trial: gam= 1.13685 g(F)= 0.616E-01 g(S)= 0.614E-02 ort = 0.296E-03 (trialstep = 0.235E+00) search vector abs. value= 0.436E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676974920555E+03 -0.87662E-02 -0.20203E+00 4224 0.269E+00 0.531E-01 DAV: 2 -0.676978720672E+03 -0.38001E-02 -0.48990E-02 5344 0.405E-01 0.226E-01 DAV: 3 -0.676978193450E+03 0.52722E-03 -0.10484E-03 3936 0.772E-02 53 F= -.68895603E+03 E0= -.68895603E+03 d E =-.125512E-01 trial-energy change: -0.012551 1 .order -0.012616 -0.015984 -0.009247 step: 0.5572(harm= 0.5572) dis= 0.01684 next Energy= -688.962442 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676977584507E+03 0.11362E-02 -0.37159E+00 4224 0.365E+00 0.751E-01 DAV: 2 -0.676983835749E+03 -0.62512E-02 -0.84807E-02 5344 0.535E-01 0.324E-01 DAV: 3 -0.676982904337E+03 0.93141E-03 -0.22010E-03 4832 0.105E-01 54 F= -.68896108E+03 E0= -.68896108E+03 d E =-.175953E-01 curvature: -1.79 expect dE=-0.117E+00 dE for cont linesearch -0.848E-04 trial: gam= 1.13979 g(F)= 0.622E-01 g(S)= 0.313E-02 ort =-0.455E-02 (trialstep = 0.210E+00) search vector abs. value= 0.622E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676991983795E+03 -0.81480E-02 -0.19311E+00 4288 0.261E+00 0.492E-01 DAV: 2 -0.676995047811E+03 -0.30640E-02 -0.44242E-02 5152 0.390E-01 0.225E-01 DAV: 3 -0.676994758104E+03 0.28971E-03 -0.12700E-03 3712 0.801E-02 55 F= -.68897193E+03 E0= -.68897193E+03 d E =-.108551E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010855 1 .order -0.011234 -0.012630 -0.009838 step: 0.8402(harm= 0.9502) dis= 0.03490 next Energy= -688.989641 (dE=-0.286E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676983372310E+03 0.11676E-01 -0.17572E+01 4224 0.787E+00 0.146E+00 DAV: 2 -0.677013423713E+03 -0.30051E-01 -0.41555E-01 5184 0.119E+00 0.674E-01 DAV: 3 -0.677010407506E+03 0.30162E-02 -0.11956E-02 5440 0.240E-01 0.379E-01 DAV: 4 -0.677009677707E+03 0.72980E-03 -0.59832E-03 5184 0.162E-01 56 F= -.68898380E+03 E0= -.68898380E+03 d E =-.227272E-01 curvature: -4.80 expect dE=-0.523E+00 dE for cont linesearch -0.169E-02 ZBRENT: interpolating opt : 0.6890 next Energy= -688.984919 (dE=-0.238E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677007453606E+03 0.29539E-02 -0.10139E+00 4352 0.190E+00 0.314E-01 DAV: 2 -0.677009247551E+03 -0.17939E-02 -0.24387E-02 5184 0.286E-01 0.153E-01 DAV: 3 -0.677009048974E+03 0.19858E-03 -0.55215E-04 2880 0.535E-02 57 F= -.68898391E+03 E0= -.68898391E+03 d E =-.228396E-01 curvature: -3.18 expect dE=-0.246E+00 dE for cont linesearch -0.767E-04 trial: gam= 0.86732 g(F)= 0.742E-01 g(S)= 0.319E-02 ort = 0.387E-02 (trialstep = 0.306E+00) search vector abs. value= 0.552E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677024112546E+03 -0.14865E-01 -0.31883E+00 4224 0.336E+00 0.676E-01 DAV: 2 -0.677030429964E+03 -0.63174E-02 -0.84427E-02 5216 0.542E-01 0.354E-01 DAV: 3 -0.677029849502E+03 0.58046E-03 -0.20674E-03 3968 0.108E-01 58 F= -.68900092E+03 E0= -.68900092E+03 d E =-.170063E-01 trial-energy change: -0.017006 1 .order -0.017372 -0.024703 -0.010041 step: 0.5153(harm= 0.5153) dis= 0.02225 next Energy= -689.004725 (dE=-0.208E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677032780963E+03 -0.23510E-02 -0.14564E+00 4352 0.227E+00 0.497E-01 DAV: 2 -0.677035181298E+03 -0.24003E-02 -0.36365E-02 5312 0.363E-01 0.268E-01 DAV: 3 -0.677034943420E+03 0.23788E-03 -0.11903E-03 3552 0.788E-02 59 F= -.68900342E+03 E0= -.68900342E+03 d E =-.195053E-01 curvature: -1.76 expect dE=-0.982E-01 dE for cont linesearch -0.203E-04 trial: gam= 0.87710 g(F)= 0.544E-01 g(S)= 0.144E-02 ort =-0.252E-02 (trialstep = 0.348E+00) search vector abs. value= 0.476E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677037220629E+03 -0.20393E-02 -0.42592E+00 4224 0.387E+00 0.860E-01 DAV: 2 -0.677045833523E+03 -0.86129E-02 -0.10182E-01 5184 0.583E-01 0.333E-01 DAV: 3 -0.677045039513E+03 0.79401E-03 -0.22080E-03 4864 0.106E-01 60 F= -.68901515E+03 E0= -.68901515E+03 d E =-.117341E-01 trial-energy change: -0.011734 1 .order -0.012025 -0.018637 -0.005413 step: 0.4901(harm= 0.4901) dis= 0.02064 next Energy= -689.016553 (dE=-0.131E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043994172E+03 0.18394E-02 -0.68683E-01 4416 0.155E+00 0.361E-01 DAV: 2 -0.677045162315E+03 -0.11681E-02 -0.15040E-02 5312 0.227E-01 0.144E-01 DAV: 3 -0.677045047625E+03 0.11469E-03 -0.45113E-04 3232 0.469E-02 61 F= -.68901583E+03 E0= -.68901583E+03 d E =-.124138E-01 curvature: -2.18 expect dE=-0.123E+00 dE for cont linesearch -0.273E-06 trial: gam= 0.86859 g(F)= 0.529E-01 g(S)= 0.384E-02 ort =-0.245E-03 (trialstep = 0.376E+00) search vector abs. value= 0.415E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677042243990E+03 0.29183E-02 -0.45600E+00 4224 0.389E+00 0.589E-01 DAV: 2 -0.677051303146E+03 -0.90592E-02 -0.10444E-01 5184 0.580E-01 0.319E-01 DAV: 3 -0.677050634366E+03 0.66878E-03 -0.20358E-03 4672 0.102E-01 62 F= -.68903233E+03 E0= -.68903233E+03 d E =-.164983E-01 trial-energy change: -0.016498 1 .order -0.016430 -0.021272 -0.011588 step: 0.8264(harm= 0.8264) dis= 0.03346 next Energy= -689.039198 (dE=-0.234E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677033513535E+03 0.17790E-01 -0.64798E+00 4224 0.464E+00 0.724E-01 DAV: 2 -0.677045839298E+03 -0.12326E-01 -0.14410E-01 5152 0.687E-01 0.392E-01 DAV: 3 -0.677044947383E+03 0.89191E-03 -0.32201E-03 5184 0.126E-01 63 F= -.68903970E+03 E0= -.68903970E+03 d E =-.238632E-01 curvature: -3.04 expect dE=-0.217E+00 dE for cont linesearch -0.149E-05 trial: gam= 1.22486 g(F)= 0.669E-01 g(S)= 0.466E-02 ort = 0.452E-03 (trialstep = 0.278E+00) search vector abs. value= 0.696E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043003111E+03 0.28362E-02 -0.35426E+00 4224 0.346E+00 0.948E-01 DAV: 2 -0.677049937790E+03 -0.69347E-02 -0.89523E-02 5184 0.556E-01 0.371E-01 DAV: 3 -0.677049170364E+03 0.76743E-03 -0.25596E-03 4416 0.115E-01 64 F= -.68905280E+03 E0= -.68905280E+03 d E =-.131000E-01 trial-energy change: -0.013100 1 .order -0.013133 -0.020063 -0.006204 step: 0.4029(harm= 0.4029) dis= 0.02058 next Energy= -689.054219 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677044956945E+03 0.49808E-02 -0.70282E-01 4352 0.154E+00 0.443E-01 DAV: 2 -0.677046235058E+03 -0.12781E-02 -0.17382E-02 5248 0.246E-01 0.195E-01 DAV: 3 -0.677046046620E+03 0.18844E-03 -0.57127E-04 3232 0.571E-02 65 F= -.68905365E+03 E0= -.68905365E+03 d E =-.139480E-01 curvature: -1.94 expect dE=-0.955E-01 dE for cont linesearch -0.194E-04 trial: gam= 0.76181 g(F)= 0.480E-01 g(S)= 0.109E-02 ort =-0.264E-02 (trialstep = 0.303E+00) search vector abs. value= 0.449E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677047158254E+03 -0.92320E-03 -0.28232E+00 4224 0.307E+00 0.526E-01 DAV: 2 -0.677052007583E+03 -0.48493E-02 -0.63161E-02 5088 0.461E-01 0.286E-01 DAV: 3 -0.677051504939E+03 0.50264E-03 -0.13444E-03 3712 0.872E-02 66 F= -.68906471E+03 E0= -.68906471E+03 d E =-.110663E-01 trial-energy change: -0.011066 1 .order -0.011458 -0.014281 -0.008636 step: 0.7671(harm= 0.7671) dis= 0.02923 next Energy= -689.071708 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677038092335E+03 0.13915E-01 -0.65560E+00 4224 0.467E+00 0.807E-01 DAV: 2 -0.677048898576E+03 -0.10806E-01 -0.14371E-01 5088 0.697E-01 0.446E-01 DAV: 3 -0.677047786434E+03 0.11121E-02 -0.35575E-03 5344 0.132E-01 0.263E-01 DAV: 4 -0.677047430148E+03 0.35629E-03 -0.20317E-03 4224 0.103E-01 67 F= -.68906923E+03 E0= -.68906923E+03 d E =-.155800E-01 curvature: -3.66 expect dE=-0.308E+00 dE for cont linesearch -0.726E-03 trial: gam= 1.61904 g(F)= 0.822E-01 g(S)= 0.206E-02 ort =-0.944E-02 (trialstep = 0.144E+00) search vector abs. value= 0.123E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677046685498E+03 0.11009E-02 -0.19199E+00 4288 0.249E+00 0.473E-01 DAV: 2 -0.677050146503E+03 -0.34610E-02 -0.44386E-02 5120 0.379E-01 0.211E-01 DAV: 3 -0.677049790236E+03 0.35627E-03 -0.85932E-04 3488 0.714E-02 68 F= -.68907864E+03 E0= -.68907864E+03 d E =-.941381E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009414 1 .order -0.009196 -0.009962 -0.008430 step: 0.5779(harm= 0.9397) dis= 0.03515 next Energy= -689.101621 (dE=-0.324E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677012691223E+03 0.37455E-01 -0.17130E+01 4224 0.746E+00 0.141E+00 DAV: 2 -0.677042682247E+03 -0.29991E-01 -0.38671E-01 5120 0.112E+00 0.637E-01 DAV: 3 -0.677039396554E+03 0.32857E-02 -0.83454E-03 5472 0.208E-01 0.357E-01 DAV: 4 -0.677038577953E+03 0.81860E-03 -0.53373E-03 5184 0.154E-01 69 F= -.68908858E+03 E0= -.68908858E+03 d E =-.193569E-01 curvature: -6.65 expect dE=-0.776E+00 dE for cont linesearch -0.238E-02 ZBRENT: interpolating opt : 0.4632 next Energy= -689.089787 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677042404125E+03 -0.30076E-02 -0.11937E+00 4352 0.197E+00 0.345E-01 DAV: 2 -0.677044518958E+03 -0.21148E-02 -0.27046E-02 5120 0.297E-01 0.167E-01 DAV: 3 -0.677044250604E+03 0.26835E-03 -0.50317E-04 2784 0.533E-02 70 F= -.68908866E+03 E0= -.68908866E+03 d E =-.194319E-01 curvature: -3.36 expect dE=-0.273E+00 dE for cont linesearch -0.833E-04 trial: gam= 0.69894 g(F)= 0.803E-01 g(S)= 0.103E-02 ort = 0.552E-02 (trialstep = 0.208E+00) search vector abs. value= 0.690E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677047132090E+03 -0.26131E-02 -0.22434E+00 4224 0.270E+00 0.576E-01 DAV: 2 -0.677051779741E+03 -0.46477E-02 -0.56369E-02 5152 0.429E-01 0.260E-01 DAV: 3 -0.677051231892E+03 0.54785E-03 -0.12366E-03 3648 0.889E-02 71 F= -.68910267E+03 E0= -.68910267E+03 d E =-.140154E-01 trial-energy change: -0.014015 1 .order -0.014141 -0.017749 -0.010534 step: 0.5122(harm= 0.5122) dis= 0.02217 next Energy= -689.110488 (dE=-0.218E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677039413430E+03 0.12366E-01 -0.46740E+00 4224 0.390E+00 0.860E-01 DAV: 2 -0.677048235633E+03 -0.88222E-02 -0.11160E-01 5152 0.610E-01 0.390E-01 DAV: 3 -0.677047178769E+03 0.10569E-02 -0.29197E-03 5088 0.128E-01 0.204E-01 DAV: 4 -0.677046920831E+03 0.25794E-03 -0.14041E-03 3968 0.828E-02 72 F= -.68910862E+03 E0= -.68910862E+03 d E =-.199655E-01 curvature: -2.07 expect dE=-0.118E+00 dE for cont linesearch -0.328E-03 trial: gam= 0.98842 g(F)= 0.529E-01 g(S)= 0.417E-02 ort =-0.104E-01 (trialstep = 0.261E+00) search vector abs. value= 0.711E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677050351143E+03 -0.31724E-02 -0.32722E+00 4224 0.332E+00 0.619E-01 DAV: 2 -0.677056806885E+03 -0.64557E-02 -0.74266E-02 5024 0.496E-01 0.274E-01 DAV: 3 -0.677056322317E+03 0.48457E-03 -0.13457E-03 4256 0.898E-02 73 F= -.68911882E+03 E0= -.68911882E+03 d E =-.102019E-01 trial-energy change: -0.010202 1 .order -0.009944 -0.012218 -0.007670 step: 0.7018(harm= 0.7018) dis= 0.02996 next Energy= -689.125033 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043353733E+03 0.13453E-01 -0.91905E+00 4224 0.557E+00 0.105E+00 DAV: 2 -0.677060636411E+03 -0.17283E-01 -0.20198E-01 5056 0.823E-01 0.465E-01 DAV: 3 -0.677059436245E+03 0.12002E-02 -0.41347E-03 5504 0.145E-01 0.271E-01 DAV: 4 -0.677059208988E+03 0.22726E-03 -0.35415E-03 5152 0.125E-01 74 F= -.68912303E+03 E0= -.68912303E+03 d E =-.144045E-01 curvature: -5.33 expect dE=-0.578E+00 dE for cont linesearch -0.231E-02 ZBRENT: interpolating opt : 0.5370 next Energy= -689.124474 (dE=-0.159E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677057821430E+03 0.16148E-02 -0.12861E+00 4224 0.209E+00 0.363E-01 DAV: 2 -0.677060243683E+03 -0.24223E-02 -0.27985E-02 5024 0.305E-01 0.168E-01 DAV: 3 -0.677060031072E+03 0.21261E-03 -0.46630E-04 3168 0.502E-02 75 F= -.68912336E+03 E0= -.68912336E+03 d E =-.147401E-01 curvature: -3.34 expect dE=-0.240E+00 dE for cont linesearch -0.655E-04 trial: gam= 0.79068 g(F)= 0.689E-01 g(S)= 0.286E-02 ort = 0.373E-02 (trialstep = 0.316E+00) search vector abs. value= 0.522E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677075300025E+03 -0.15056E-01 -0.37856E+00 4224 0.362E+00 0.780E-01 DAV: 2 -0.677082153211E+03 -0.68532E-02 -0.89771E-02 5120 0.551E-01 0.337E-01 DAV: 3 -0.677081231993E+03 0.92122E-03 -0.20044E-03 4256 0.112E-01 76 F= -.68913945E+03 E0= -.68913945E+03 d E =-.160839E-01 trial-energy change: -0.016084 1 .order -0.016184 -0.023653 -0.008714 step: 0.5010(harm= 0.5010) dis= 0.01707 next Energy= -689.142088 (dE=-0.187E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677084466001E+03 -0.23128E-02 -0.12404E+00 4224 0.207E+00 0.473E-01 DAV: 2 -0.677086356591E+03 -0.18906E-02 -0.27079E-02 5216 0.305E-01 0.209E-01 DAV: 3 -0.677086066470E+03 0.29012E-03 -0.66410E-04 3392 0.646E-02 77 F= -.68914129E+03 E0= -.68914129E+03 d E =-.179284E-01 curvature: -1.75 expect dE=-0.926E-01 dE for cont linesearch -0.599E-05 trial: gam= 0.90426 g(F)= 0.504E-01 g(S)= 0.256E-02 ort =-0.134E-02 (trialstep = 0.353E+00) search vector abs. value= 0.477E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677095035996E+03 -0.86794E-02 -0.43545E+00 4224 0.383E+00 0.860E-01 DAV: 2 -0.677101689688E+03 -0.66537E-02 -0.96481E-02 4992 0.568E-01 0.359E-01 DAV: 3 -0.677100612104E+03 0.10776E-02 -0.25834E-03 4992 0.121E-01 0.188E-01 DAV: 4 -0.677100330801E+03 0.28130E-03 -0.12145E-03 3808 0.750E-02 78 F= -.68915397E+03 E0= -.68915397E+03 d E =-.126814E-01 trial-energy change: -0.012681 1 .order -0.012664 -0.018279 -0.007049 step: 0.5751(harm= 0.5751) dis= 0.01855 next Energy= -689.156167 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677101939678E+03 -0.13276E-02 -0.17294E+00 4224 0.241E+00 0.550E-01 DAV: 2 -0.677104634373E+03 -0.26947E-02 -0.39112E-02 4992 0.361E-01 0.229E-01 DAV: 3 -0.677104193146E+03 0.44123E-03 -0.10138E-03 3744 0.801E-02 79 F= -.68915685E+03 E0= -.68915685E+03 d E =-.155567E-01 curvature: -2.65 expect dE=-0.190E+00 dE for cont linesearch -0.197E-03 trial: gam= 1.09027 g(F)= 0.706E-01 g(S)= 0.103E-02 ort = 0.595E-02 (trialstep = 0.291E+00) search vector abs. value= 0.652E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677113854517E+03 -0.92201E-02 -0.43721E+00 4224 0.385E+00 0.683E-01 DAV: 2 -0.677120929449E+03 -0.70749E-02 -0.91861E-02 5056 0.546E-01 0.334E-01 DAV: 3 -0.677119984243E+03 0.94521E-03 -0.23003E-03 4896 0.115E-01 80 F= -.68917433E+03 E0= -.68917433E+03 d E =-.174796E-01 trial-energy change: -0.017480 1 .order -0.017472 -0.022734 -0.012210 step: 0.6289(harm= 0.6289) dis= 0.02316 next Energy= -689.181403 (dE=-0.246E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677117820283E+03 0.31092E-02 -0.58658E+00 4224 0.445E+00 0.799E-01 DAV: 2 -0.677126928664E+03 -0.91084E-02 -0.12053E-01 5056 0.628E-01 0.396E-01 DAV: 3 -0.677125637999E+03 0.12907E-02 -0.32407E-03 5088 0.137E-01 0.215E-01 DAV: 4 -0.677125302191E+03 0.33581E-03 -0.13911E-03 4064 0.804E-02 81 F= -.68918164E+03 E0= -.68918164E+03 d E =-.247905E-01 curvature: -2.63 expect dE=-0.165E+00 dE for cont linesearch -0.201E-05 trial: gam= 1.03888 g(F)= 0.625E-01 g(S)= 0.474E-03 ort =-0.707E-03 (trialstep = 0.306E+00) search vector abs. value= 0.765E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677130845872E+03 -0.52079E-02 -0.56922E+00 4224 0.442E+00 0.811E-01 DAV: 2 -0.677140465159E+03 -0.96193E-02 -0.12210E-01 5056 0.635E-01 0.375E-01 DAV: 3 -0.677139231971E+03 0.12332E-02 -0.31064E-03 5216 0.135E-01 0.201E-01 DAV: 4 -0.677138889617E+03 0.34235E-03 -0.13191E-03 4000 0.779E-02 82 F= -.68919550E+03 E0= -.68919550E+03 d E =-.138624E-01 trial-energy change: -0.013862 1 .order -0.012967 -0.019029 -0.006905 step: 0.4797(harm= 0.4797) dis= 0.02005 next Energy= -689.196572 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138552526E+03 0.67944E-03 -0.18466E+00 4352 0.252E+00 0.468E-01 DAV: 2 -0.677141670795E+03 -0.31183E-02 -0.39852E-02 5088 0.362E-01 0.217E-01 DAV: 3 -0.677141247567E+03 0.42323E-03 -0.90826E-04 3744 0.784E-02 83 F= -.68919802E+03 E0= -.68919802E+03 d E =-.163859E-01 curvature: -2.95 expect dE=-0.175E+00 dE for cont linesearch -0.794E-04 trial: gam= 0.85556 g(F)= 0.585E-01 g(S)= 0.798E-03 ort = 0.454E-02 (trialstep = 0.340E+00) search vector abs. value= 0.627E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677144344291E+03 -0.26735E-02 -0.58139E+00 4224 0.451E+00 0.864E-01 DAV: 2 -0.677153846870E+03 -0.95026E-02 -0.12593E-01 5120 0.650E-01 0.415E-01 DAV: 3 -0.677152350807E+03 0.14961E-02 -0.32049E-03 5120 0.143E-01 0.220E-01 DAV: 4 -0.677151988565E+03 0.36224E-03 -0.17019E-03 4224 0.871E-02 84 F= -.68921224E+03 E0= -.68921224E+03 d E =-.142186E-01 trial-energy change: -0.014219 1 .order -0.014075 -0.021507 -0.006644 step: 0.4926(harm= 0.4926) dis= 0.01931 next Energy= -689.213584 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150843947E+03 0.15069E-02 -0.11724E+00 4288 0.202E+00 0.394E-01 DAV: 2 -0.677152854806E+03 -0.20109E-02 -0.26192E-02 5120 0.296E-01 0.187E-01 DAV: 3 -0.677152542060E+03 0.31275E-03 -0.61863E-04 3424 0.680E-02 85 F= -.68921435E+03 E0= -.68921435E+03 d E =-.163307E-01 curvature: -2.45 expect dE=-0.136E+00 dE for cont linesearch -0.209E-03 trial: gam= 0.87874 g(F)= 0.517E-01 g(S)= 0.380E-02 ort = 0.732E-02 (trialstep = 0.371E+00) search vector abs. value= 0.553E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146721753E+03 0.61331E-02 -0.63421E+00 4224 0.474E+00 0.849E-01 DAV: 2 -0.677156358977E+03 -0.96372E-02 -0.13896E-01 4992 0.684E-01 0.396E-01 DAV: 3 -0.677154933331E+03 0.14256E-02 -0.35887E-03 5536 0.143E-01 0.212E-01 DAV: 4 -0.677154596332E+03 0.33700E-03 -0.19588E-03 4032 0.944E-02 86 F= -.68923009E+03 E0= -.68923009E+03 d E =-.157372E-01 trial-energy change: -0.015737 1 .order -0.015212 -0.022969 -0.007456 step: 0.5492(harm= 0.5492) dis= 0.02068 next Energy= -689.231359 (dE=-0.170E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677148930799E+03 0.60025E-02 -0.14775E+00 4288 0.228E+00 0.413E-01 DAV: 2 -0.677151276175E+03 -0.23454E-02 -0.33183E-02 5024 0.333E-01 0.195E-01 DAV: 3 -0.677150917584E+03 0.35859E-03 -0.77242E-04 3584 0.733E-02 87 F= -.68923299E+03 E0= -.68923299E+03 d E =-.186381E-01 curvature: -2.45 expect dE=-0.123E+00 dE for cont linesearch -0.445E-03 trial: gam= 0.87330 g(F)= 0.476E-01 g(S)= 0.274E-02 ort = 0.100E-01 (trialstep = 0.407E+00) search vector abs. value= 0.489E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677137505634E+03 0.13771E-01 -0.70150E+00 4224 0.506E+00 0.119E+00 DAV: 2 -0.677146080703E+03 -0.85751E-02 -0.15980E-01 5024 0.733E-01 0.422E-01 DAV: 3 -0.677144074468E+03 0.20062E-02 -0.52008E-03 5504 0.166E-01 0.216E-01 DAV: 4 -0.677143703069E+03 0.37140E-03 -0.20715E-03 4160 0.102E-01 88 F= -.68924754E+03 E0= -.68924754E+03 d E =-.145499E-01 trial-energy change: -0.014550 1 .order -0.014053 -0.024038 -0.004067 step: 0.4893(harm= 0.4893) dis= 0.01778 next Energy= -689.247460 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677139837812E+03 0.42367E-02 -0.29507E-01 4352 0.103E+00 0.252E-01 DAV: 2 -0.677140215925E+03 -0.37811E-03 -0.68942E-03 5024 0.151E-01 89 F= -.68924849E+03 E0= -.68924849E+03 d E =-.155000E-01 curvature: -2.02 expect dE=-0.883E-01 dE for cont linesearch -0.219E-03 trial: gam= 0.87017 g(F)= 0.422E-01 g(S)= 0.142E-02 ort = 0.728E-02 (trialstep = 0.423E+00) search vector abs. value= 0.427E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677127797778E+03 0.12040E-01 -0.63246E+00 4224 0.474E+00 0.105E+00 DAV: 2 -0.677132296003E+03 -0.44982E-02 -0.15000E-01 5152 0.707E-01 0.453E-01 DAV: 3 -0.677130009052E+03 0.22870E-02 -0.57289E-03 5248 0.175E-01 0.223E-01 DAV: 4 -0.677129643915E+03 0.36514E-03 -0.17920E-03 4288 0.872E-02 90 F= -.68926116E+03 E0= -.68926116E+03 d E =-.126659E-01 trial-energy change: -0.012666 1 .order -0.012825 -0.021123 -0.004527 step: 0.5385(harm= 0.5385) dis= 0.01874 next Energy= -689.261935 (dE=-0.134E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677123876817E+03 0.61322E-02 -0.46959E-01 4352 0.129E+00 0.284E-01 DAV: 2 -0.677124253192E+03 -0.37638E-03 -0.11232E-02 5216 0.193E-01 0.125E-01 DAV: 3 -0.677124089112E+03 0.16408E-03 -0.40986E-04 2752 0.513E-02 91 F= -.68926195E+03 E0= -.68926195E+03 d E =-.134590E-01 curvature: -2.30 expect dE=-0.105E+00 dE for cont linesearch -0.460E-04 trial: gam= 1.07719 g(F)= 0.449E-01 g(S)= 0.550E-03 ort = 0.292E-02 (trialstep = 0.348E+00) search vector abs. value= 0.547E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677112312866E+03 0.11940E-01 -0.57486E+00 4224 0.454E+00 0.918E-01 DAV: 2 -0.677118277523E+03 -0.59647E-02 -0.13062E-01 5120 0.661E-01 0.396E-01 DAV: 3 -0.677116549091E+03 0.17284E-02 -0.39397E-03 5344 0.146E-01 0.199E-01 DAV: 4 -0.677116212984E+03 0.33611E-03 -0.14675E-03 3744 0.837E-02 92 F= -.68927341E+03 E0= -.68927341E+03 d E =-.114555E-01 trial-energy change: -0.011455 1 .order -0.011267 -0.016929 -0.005606 step: 0.5205(harm= 0.5205) dis= 0.02097 next Energy= -689.274607 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677107573660E+03 0.89754E-02 -0.14110E+00 4288 0.225E+00 0.459E-01 DAV: 2 -0.677109070194E+03 -0.14965E-02 -0.32053E-02 5152 0.327E-01 0.199E-01 DAV: 3 -0.677108647140E+03 0.42305E-03 -0.92324E-04 3424 0.751E-02 93 F= -.68927543E+03 E0= -.68927543E+03 d E =-.134779E-01 curvature: -2.93 expect dE=-0.150E+00 dE for cont linesearch -0.236E-03 trial: gam= 0.95260 g(F)= 0.508E-01 g(S)= 0.320E-03 ort = 0.663E-02 (trialstep = 0.374E+00) search vector abs. value= 0.560E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677096975645E+03 0.12095E-01 -0.66847E+00 4224 0.489E+00 0.953E-01 DAV: 2 -0.677105054667E+03 -0.80790E-02 -0.14261E-01 4992 0.692E-01 0.412E-01 DAV: 3 -0.677103360202E+03 0.16945E-02 -0.43829E-03 5376 0.149E-01 0.216E-01 DAV: 4 -0.677102940457E+03 0.41975E-03 -0.15404E-03 3808 0.887E-02 94 F= -.68928925E+03 E0= -.68928925E+03 d E =-.138177E-01 trial-energy change: -0.013818 1 .order -0.013538 -0.021465 -0.005612 step: 0.5059(harm= 0.5059) dis= 0.02074 next Energy= -689.289961 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677096833717E+03 0.65265E-02 -0.84340E-01 4352 0.174E+00 0.341E-01 DAV: 2 -0.677097856173E+03 -0.10225E-02 -0.18128E-02 5024 0.247E-01 0.148E-01 DAV: 3 -0.677097642762E+03 0.21341E-03 -0.51324E-04 2944 0.545E-02 95 F= -.68929088E+03 E0= -.68929088E+03 d E =-.154465E-01 curvature: -2.47 expect dE=-0.108E+00 dE for cont linesearch -0.219E-03 trial: gam= 0.86220 g(F)= 0.427E-01 g(S)= 0.125E-02 ort = 0.705E-02 (trialstep = 0.400E+00) search vector abs. value= 0.472E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677090233842E+03 0.76223E-02 -0.60877E+00 4224 0.465E+00 0.971E-01 DAV: 2 -0.677099645214E+03 -0.94114E-02 -0.13255E-01 5152 0.666E-01 0.405E-01 DAV: 3 -0.677097992621E+03 0.16526E-02 -0.41520E-03 5376 0.152E-01 0.205E-01 DAV: 4 -0.677097584643E+03 0.40798E-03 -0.13725E-03 3648 0.819E-02 96 F= -.68930311E+03 E0= -.68930311E+03 d E =-.122312E-01 trial-energy change: -0.012231 1 .order -0.012256 -0.020009 -0.004503 step: 0.5163(harm= 0.5163) dis= 0.01961 next Energy= -689.303786 (dE=-0.129E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677094172804E+03 0.38198E-02 -0.51392E-01 4352 0.135E+00 0.291E-01 DAV: 2 -0.677094960721E+03 -0.78792E-03 -0.11358E-02 5248 0.195E-01 0.122E-01 DAV: 3 -0.677094816694E+03 0.14403E-03 -0.37817E-04 2720 0.490E-02 97 F= -.68930391E+03 E0= -.68930391E+03 d E =-.130356E-01 curvature: -2.44 expect dE=-0.122E+00 dE for cont linesearch -0.289E-04 trial: gam= 1.21614 g(F)= 0.458E-01 g(S)= 0.446E-02 ort = 0.237E-02 (trialstep = 0.265E+00) search vector abs. value= 0.755E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677098687248E+03 -0.37265E-02 -0.43651E+00 4288 0.391E+00 0.623E-01 DAV: 2 -0.677105974636E+03 -0.72874E-02 -0.91001E-02 5024 0.544E-01 0.314E-01 DAV: 3 -0.677105069235E+03 0.90540E-03 -0.19018E-03 4608 0.107E-01 98 F= -.68931615E+03 E0= -.68931615E+03 d E =-.122372E-01 trial-energy change: -0.012237 1 .order -0.012185 -0.014071 -0.010299 step: 0.9886(harm= 0.9886) dis= 0.04850 next Energy= -689.330158 (dE=-0.262E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677065562129E+03 0.40413E-01 -0.32408E+01 4224 0.107E+01 0.169E+00 DAV: 2 -0.677119734434E+03 -0.54172E-01 -0.67231E-01 4992 0.148E+00 0.855E-01 DAV: 3 -0.677113153420E+03 0.65810E-02 -0.14920E-02 5568 0.294E-01 0.469E-01 DAV: 4 -0.677111474499E+03 0.16789E-02 -0.90907E-03 5184 0.196E-01 0.132E-01 DAV: 5 -0.677111434643E+03 0.39856E-04 -0.13153E-03 3904 0.928E-02 99 F= -.68932780E+03 E0= -.68932780E+03 d E =-.238865E-01 curvature: -7.03 expect dE=-0.109E+01 dE for cont linesearch -0.368E-03 trial: gam= 2.98884 g(F)= 0.148E+00 g(S)= 0.676E-02 ort =-0.629E-02 (trialstep = 0.451E-01) search vector abs. value= 0.686E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677115036076E+03 -0.35616E-02 -0.11450E+00 4352 0.202E+00 0.297E-01 DAV: 2 -0.677117123365E+03 -0.20873E-02 -0.23951E-02 4960 0.279E-01 0.142E-01 DAV: 3 -0.677116952859E+03 0.17051E-03 -0.34495E-04 2688 0.479E-02 100 F= -.68933371E+03 E0= -.68933371E+03 d E =-.590835E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005908 1 .order -0.005906 -0.006149 -0.005664 step: 0.1803(harm= 0.5705) dis= 0.02697 next Energy= -689.366713 (dE=-0.389E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677113620127E+03 0.35032E-02 -0.10230E+01 4288 0.603E+00 0.873E-01 DAV: 2 -0.677131265881E+03 -0.17646E-01 -0.20832E-01 4992 0.825E-01 0.431E-01 DAV: 3 -0.677129681687E+03 0.15842E-02 -0.36437E-03 5376 0.141E-01 0.248E-01 DAV: 4 -0.677129275190E+03 0.40650E-03 -0.33059E-03 4256 0.123E-01 101 F= -.68934712E+03 E0= -.68934712E+03 d E =-.193173E-01 curvature: -6.43 expect dE=-0.704E+00 dE for cont linesearch -0.157E-02 ZBRENT: extrapolating opt : 0.2456 next Energy= -689.348452 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677129018391E+03 0.66330E-03 -0.24256E+00 4352 0.293E+00 0.439E-01 DAV: 2 -0.677133388954E+03 -0.43706E-02 -0.51532E-02 4992 0.409E-01 0.212E-01 DAV: 3 -0.677133002301E+03 0.38665E-03 -0.81132E-04 3296 0.734E-02 102 F= -.68935132E+03 E0= -.68935132E+03 d E =-.235183E-01 curvature: -5.48 expect dE=-0.599E+00 dE for cont linesearch -0.270E-02 ZBRENT: increasing intervall opt : 0.3762 next Energy= -689.361162 (dE=-0.334E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677121242928E+03 0.12146E-01 -0.94893E+00 4224 0.581E+00 0.850E-01 DAV: 2 -0.677137404997E+03 -0.16162E-01 -0.19172E-01 4960 0.792E-01 0.416E-01 DAV: 3 -0.677135970448E+03 0.14345E-02 -0.33772E-03 5184 0.135E-01 0.238E-01 DAV: 4 -0.677135613935E+03 0.35651E-03 -0.31312E-03 4160 0.121E-01 103 F= -.68935476E+03 E0= -.68935476E+03 d E =-.269639E-01 curvature: -19.98 expect dE=-0.290E+01 dE for cont linesearch -0.291E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3303 next Energy= -689.355488 (dE=-0.277E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677133708792E+03 0.22617E-02 -0.11692E+00 4320 0.204E+00 0.283E-01 DAV: 2 -0.677135652502E+03 -0.19437E-02 -0.23113E-02 4896 0.277E-01 0.148E-01 DAV: 3 -0.677135433976E+03 0.21853E-03 -0.34125E-04 2656 0.454E-02 104 F= -.68935431E+03 E0= -.68935431E+03 d E =-.265085E-01 curvature: -4.99 expect dE=-0.644E+00 dE for cont linesearch -0.187E-03 trial: gam= 0.28330 g(F)= 0.126E+00 g(S)= 0.268E-02 ort = 0.160E-01 (trialstep = 0.102E+00) search vector abs. value= 0.689E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677144229143E+03 -0.85766E-02 -0.66639E-01 4352 0.154E+00 0.314E-01 DAV: 2 -0.677145602538E+03 -0.13734E-02 -0.16361E-02 5248 0.233E-01 0.136E-01 DAV: 3 -0.677145441340E+03 0.16120E-03 -0.33574E-04 2784 0.438E-02 105 F= -.68936593E+03 E0= -.68936593E+03 d E =-.116238E-01 trial-energy change: -0.011624 1 .order -0.011726 -0.013633 -0.009818 step: 0.3649(harm= 0.3649) dis= 0.01607 next Energy= -689.378665 (dE=-0.244E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146233507E+03 -0.63097E-03 -0.42928E+00 4224 0.390E+00 0.824E-01 DAV: 2 -0.677154296320E+03 -0.80628E-02 -0.99729E-02 5248 0.577E-01 0.354E-01 DAV: 3 -0.677153392899E+03 0.90342E-03 -0.26852E-03 4960 0.114E-01 106 F= -.68937801E+03 E0= -.68937801E+03 d E =-.237036E-01 curvature: -0.94 expect dE=-0.346E-01 dE for cont linesearch -0.225E-04 trial: gam= 0.37869 g(F)= 0.364E-01 g(S)= 0.381E-03 ort =-0.406E-02 (trialstep = 0.155E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677156482746E+03 -0.21864E-02 -0.22044E-01 4608 0.897E-01 0.231E-01 DAV: 2 -0.677156761310E+03 -0.27856E-03 -0.50892E-03 5152 0.141E-01 107 F= -.68938266E+03 E0= -.68938266E+03 d E =-.464477E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004645 1 .order -0.004807 -0.005452 -0.004161 step: 0.6187(harm= 0.6531) dis= 0.01131 next Energy= -689.389521 (dE=-0.115E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677155608753E+03 0.87399E-03 -0.20364E+00 4224 0.273E+00 0.681E-01 DAV: 2 -0.677158735882E+03 -0.31271E-02 -0.50401E-02 5344 0.430E-01 0.333E-01 DAV: 3 -0.677157912551E+03 0.82333E-03 -0.18643E-03 3936 0.107E-01 108 F= -.68938760E+03 E0= -.68938760E+03 d E =-.958899E-02 curvature: -1.22 expect dE=-0.664E-01 dE for cont linesearch -0.544E-04 trial: gam= 1.47497 g(F)= 0.529E-01 g(S)= 0.147E-02 ort =-0.243E-02 (trialstep = 0.977E-01) search vector abs. value= 0.335E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677161408985E+03 -0.26731E-02 -0.18655E-01 4608 0.835E-01 0.202E-01 DAV: 2 -0.677161655179E+03 -0.24619E-03 -0.43337E-03 4992 0.129E-01 109 F= -.68939199E+03 E0= -.68939199E+03 d E =-.439115E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004391 1 .order -0.004642 -0.004966 -0.004318 step: 0.3909(harm= 0.7495) dis= 0.01181 next Energy= -689.406639 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677167119414E+03 -0.57104E-02 -0.17113E+00 4224 0.253E+00 0.562E-01 DAV: 2 -0.677170002960E+03 -0.28835E-02 -0.39029E-02 5344 0.374E-01 0.241E-01 DAV: 3 -0.677169518559E+03 0.48440E-03 -0.11428E-03 3392 0.845E-02 110 F= -.68940178E+03 E0= -.68940178E+03 d E =-.141797E-01 curvature: -1.73 expect dE=-0.730E-01 dE for cont linesearch -0.334E-02 ZBRENT: increasing intervall opt : 0.9773 next Energy= -689.405757 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677157163927E+03 0.12839E-01 -0.68171E+00 4224 0.505E+00 0.109E+00 DAV: 2 -0.677169072667E+03 -0.11909E-01 -0.15859E-01 5280 0.753E-01 0.443E-01 DAV: 3 -0.677167507242E+03 0.15654E-02 -0.51015E-03 5248 0.163E-01 0.246E-01 DAV: 4 -0.677167128231E+03 0.37901E-03 -0.28424E-03 4800 0.116E-01 111 F= -.68940315E+03 E0= -.68940315E+03 d E =-.155487E-01 curvature: -2.05 expect dE=-0.276E+00 dE for cont linesearch -0.294E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7063 next Energy= -689.406117 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677169022113E+03 -0.15149E-02 -0.14638E+00 4256 0.235E+00 0.472E-01 DAV: 2 -0.677171629605E+03 -0.26075E-02 -0.33357E-02 5312 0.345E-01 0.197E-01 DAV: 3 -0.677171279000E+03 0.35061E-03 -0.87507E-04 3072 0.708E-02 112 F= -.68940558E+03 E0= -.68940558E+03 d E =-.179769E-01 curvature: -2.08 expect dE=-0.158E+00 dE for cont linesearch -0.419E-05 trial: gam= 1.13728 g(F)= 0.759E-01 g(S)= 0.152E-03 ort =-0.823E-03 (trialstep = 0.145E+00) search vector abs. value= 0.508E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677177797506E+03 -0.61679E-02 -0.64782E-01 4224 0.156E+00 0.395E-01 DAV: 2 -0.677179269158E+03 -0.14717E-02 -0.17202E-02 5344 0.246E-01 0.155E-01 DAV: 3 -0.677179096163E+03 0.17299E-03 -0.38799E-04 2976 0.490E-02 113 F= -.68941475E+03 E0= -.68941475E+03 d E =-.917380E-02 trial-energy change: -0.009174 1 .order -0.009245 -0.010881 -0.007610 step: 0.4819(harm= 0.4819) dis= 0.01936 next Energy= -689.423672 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677177531399E+03 0.17378E-02 -0.34207E+00 4224 0.358E+00 0.940E-01 DAV: 2 -0.677184700613E+03 -0.71692E-02 -0.86602E-02 5376 0.553E-01 0.376E-01 DAV: 3 -0.677183895344E+03 0.80527E-03 -0.22817E-03 4448 0.110E-01 114 F= -.68942268E+03 E0= -.68942268E+03 d E =-.171073E-01 curvature: -1.63 expect dE=-0.121E+00 dE for cont linesearch -0.773E-04 trial: gam= 1.03839 g(F)= 0.715E-01 g(S)= 0.282E-02 ort =-0.491E-02 (trialstep = 0.176E+00) search vector abs. value= 0.612E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677190950142E+03 -0.62495E-02 -0.11216E+00 4288 0.202E+00 0.416E-01 DAV: 2 -0.677192762537E+03 -0.18124E-02 -0.23681E-02 5344 0.294E-01 0.201E-01 DAV: 3 -0.677192567222E+03 0.19532E-03 -0.68650E-04 3264 0.619E-02 115 F= -.68943376E+03 E0= -.68943376E+03 d E =-.110811E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011081 1 .order -0.011237 -0.012207 -0.010266 step: 0.7050(harm= 1.1087) dis= 0.03386 next Energy= -689.461078 (dE=-0.384E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677189573013E+03 0.31895E-02 -0.10162E+01 4224 0.607E+00 0.121E+00 DAV: 2 -0.677207052212E+03 -0.17479E-01 -0.22059E-01 5280 0.889E-01 0.573E-01 DAV: 3 -0.677205107199E+03 0.19450E-02 -0.62222E-03 5536 0.178E-01 0.316E-01 DAV: 4 -0.677204602930E+03 0.50427E-03 -0.28736E-03 4768 0.120E-01 116 F= -.68945302E+03 E0= -.68945302E+03 d E =-.303325E-01 curvature: -3.98 expect dE=-0.438E+00 dE for cont linesearch -0.118E-02 trial: gam= 1.14500 g(F)= 0.109E+00 g(S)= 0.109E-02 ort = 0.135E-01 (trialstep = 0.183E+00) search vector abs. value= 0.943E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677220199760E+03 -0.15093E-01 -0.18576E+00 4224 0.261E+00 0.627E-01 DAV: 2 -0.677223707195E+03 -0.35074E-02 -0.45050E-02 5376 0.407E-01 0.258E-01 DAV: 3 -0.677223275682E+03 0.43151E-03 -0.13181E-03 3488 0.932E-02 117 F= -.68947276E+03 E0= -.68947276E+03 d E =-.197463E-01 trial-energy change: -0.019746 1 .order -0.019547 -0.022950 -0.016144 step: 0.6171(harm= 0.6171) dis= 0.03825 next Energy= -689.491712 (dE=-0.387E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677219543814E+03 0.41634E-02 -0.10391E+01 4224 0.619E+00 0.149E+00 DAV: 2 -0.677238644314E+03 -0.19101E-01 -0.24722E-01 5312 0.955E-01 0.627E-01 DAV: 3 -0.677236114985E+03 0.25293E-02 -0.85961E-03 5440 0.221E-01 0.302E-01 DAV: 4 -0.677235522295E+03 0.59269E-03 -0.24407E-03 4544 0.117E-01 118 F= -.68948755E+03 E0= -.68948755E+03 d E =-.345321E-01 curvature: -2.32 expect dE=-0.315E+00 dE for cont linesearch -0.917E-03 ZBRENT: interpolating opt : 0.5391 next Energy= -689.488300 (dE=-0.353E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677236099173E+03 0.15812E-04 -0.33850E-01 4448 0.112E+00 0.256E-01 DAV: 2 -0.677236748240E+03 -0.64907E-03 -0.81906E-03 5184 0.173E-01 119 F= -.68948832E+03 E0= -.68948832E+03 d E =-.353046E-01 curvature: -1.90 expect dE=-0.191E+00 dE for cont linesearch -0.774E-07 trial: gam= 1.26331 g(F)= 0.965E-01 g(S)= 0.366E-02 ort = 0.196E-03 (trialstep = 0.149E+00) search vector abs. value= 0.161E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677245718608E+03 -0.96194E-02 -0.18962E+00 4224 0.262E+00 0.390E-01 DAV: 2 -0.677249464654E+03 -0.37460E-02 -0.41530E-02 5152 0.382E-01 0.201E-01 DAV: 3 -0.677249261489E+03 0.20317E-03 -0.76041E-04 3520 0.687E-02 120 F= -.68950135E+03 E0= -.68950135E+03 d E =-.130288E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013029 1 .order -0.013224 -0.014985 -0.011463 step: 0.5972(harm= 0.6354) dis= 0.05091 next Energy= -689.520205 (dE=-0.319E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677235647124E+03 0.13818E-01 -0.16906E+01 4224 0.782E+00 0.121E+00 DAV: 2 -0.677267454802E+03 -0.31808E-01 -0.35513E-01 5184 0.112E+00 0.677E-01 DAV: 3 -0.677265579477E+03 0.18753E-02 -0.82045E-03 5536 0.208E-01 0.401E-01 DAV: 4 -0.677265269775E+03 0.30970E-03 -0.43464E-03 5088 0.149E-01 121 F= -.68951879E+03 E0= -.68951879E+03 d E =-.304709E-01 curvature: -5.05 expect dE=-0.908E+00 dE for cont linesearch -0.480E-03 trial: gam= 1.29688 g(F)= 0.174E+00 g(S)= 0.528E-02 ort =-0.124E-01 (trialstep = 0.135E+00) search vector abs. value= 0.285E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677279312707E+03 -0.13733E-01 -0.26092E+00 4224 0.305E+00 0.559E-01 DAV: 2 -0.677284727444E+03 -0.54147E-02 -0.59555E-02 5152 0.457E-01 0.256E-01 DAV: 3 -0.677284444432E+03 0.28301E-03 -0.11474E-03 3520 0.866E-02 122 F= -.68953977E+03 E0= -.68953977E+03 d E =-.209737E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020974 1 .order -0.020123 -0.022047 -0.018198 step: 0.5387(harm= 0.7714) dis= 0.06226 next Energy= -689.581937 (dE=-0.631E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677264659376E+03 0.20068E-01 -0.23185E+01 4224 0.910E+00 0.165E+00 DAV: 2 -0.677311251076E+03 -0.46592E-01 -0.51155E-01 5184 0.134E+00 0.752E-01 DAV: 3 -0.677308741109E+03 0.25100E-02 -0.10912E-02 5408 0.241E-01 0.398E-01 DAV: 4 -0.677308533100E+03 0.20801E-03 -0.60596E-03 5248 0.161E-01 123 F= -.68956857E+03 E0= -.68956857E+03 d E =-.497775E-01 curvature: -5.81 expect dE=-0.106E+01 dE for cont linesearch -0.546E-04 trial: gam= 0.89752 g(F)= 0.181E+00 g(S)= 0.204E-02 ort =-0.517E-02 (trialstep = 0.215E+00) search vector abs. value= 0.247E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677324609285E+03 -0.15868E-01 -0.62171E+00 4224 0.468E+00 0.104E+00 DAV: 2 -0.677337511615E+03 -0.12902E-01 -0.14842E-01 5280 0.716E-01 0.454E-01 DAV: 3 -0.677336567601E+03 0.94401E-03 -0.39177E-03 5376 0.147E-01 124 F= -.68960047E+03 E0= -.68960047E+03 d E =-.319052E-01 trial-energy change: -0.031905 1 .order -0.030094 -0.038366 -0.021822 step: 0.4997(harm= 0.4997) dis= 0.05439 next Energy= -689.613054 (dE=-0.445E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326264116E+03 0.11247E-01 -0.10670E+01 4224 0.613E+00 0.140E+00 DAV: 2 -0.677346770209E+03 -0.20506E-01 -0.24454E-01 5312 0.929E-01 0.627E-01 DAV: 3 -0.677345144009E+03 0.16262E-02 -0.70548E-03 5568 0.190E-01 0.327E-01 DAV: 4 -0.677344880020E+03 0.26399E-03 -0.36414E-03 4992 0.130E-01 125 F= -.68961337E+03 E0= -.68961337E+03 d E =-.447998E-01 curvature: -3.46 expect dE=-0.415E+00 dE for cont linesearch -0.501E-03 trial: gam= 0.87916 g(F)= 0.119E+00 g(S)= 0.580E-03 ort =-0.189E-01 (trialstep = 0.272E+00) search vector abs. value= 0.199E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677353217929E+03 -0.80739E-02 -0.69242E+00 4224 0.491E+00 0.875E-01 DAV: 2 -0.677366795828E+03 -0.13578E-01 -0.15042E-01 5184 0.712E-01 0.430E-01 DAV: 3 -0.677366039959E+03 0.75587E-03 -0.35797E-03 5280 0.138E-01 126 F= -.68963694E+03 E0= -.68963694E+03 d E =-.235713E-01 trial-energy change: -0.023571 1 .order -0.022230 -0.028113 -0.016346 step: 0.6506(harm= 0.6506) dis= 0.06662 next Energy= -689.646951 (dE=-0.336E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677350158931E+03 0.16637E-01 -0.13165E+01 4224 0.679E+00 0.122E+00 DAV: 2 -0.677374412463E+03 -0.24254E-01 -0.27549E-01 5216 0.972E-01 0.601E-01 DAV: 3 -0.677373299419E+03 0.11130E-02 -0.73147E-03 5504 0.186E-01 0.357E-01 DAV: 4 -0.677373385327E+03 -0.85907E-04 -0.53591E-03 5120 0.157E-01 127 F= -.68964705E+03 E0= -.68964705E+03 d E =-.336831E-01 curvature: -6.28 expect dE=-0.836E+00 dE for cont linesearch -0.210E-02 trial: gam= 0.90258 g(F)= 0.132E+00 g(S)= 0.144E-02 ort =-0.258E-01 (trialstep = 0.348E+00) search vector abs. value= 0.171E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677374285735E+03 -0.98632E-03 -0.97803E+00 4224 0.569E+00 0.137E+00 DAV: 2 -0.677394592287E+03 -0.20307E-01 -0.22892E-01 5184 0.870E-01 0.602E-01 DAV: 3 -0.677392724481E+03 0.18678E-02 -0.59806E-03 5216 0.192E-01 0.302E-01 DAV: 4 -0.677392584762E+03 0.13972E-03 -0.32609E-03 4992 0.116E-01 128 F= -.68966715E+03 E0= -.68966715E+03 d E =-.200952E-01 trial-energy change: -0.020095 1 .order -0.017071 -0.038185 0.004042 step: 0.3147(harm= 0.3147) dis= 0.02963 next Energy= -689.664317 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677392494182E+03 0.23030E-03 -0.88291E-02 4608 0.544E-01 0.123E-01 DAV: 2 -0.677392637914E+03 -0.14373E-03 -0.18595E-03 3936 0.817E-02 129 F= -.68966713E+03 E0= -.68966713E+03 d E =-.200822E-01 curvature: -2.45 expect dE=-0.146E+00 dE for cont linesearch -0.933E-04 trial: gam= 0.24392 g(F)= 0.591E-01 g(S)= 0.611E-03 ort = 0.807E-02 (trialstep = 0.341E+00) search vector abs. value= 0.165E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677402650931E+03 -0.10157E-01 -0.19318E+00 4288 0.252E+00 0.633E-01 DAV: 2 -0.677406085204E+03 -0.34343E-02 -0.46406E-02 5312 0.386E-01 0.340E-01 DAV: 3 -0.677405593086E+03 0.49212E-03 -0.16899E-03 4448 0.903E-02 130 F= -.68968078E+03 E0= -.68968078E+03 d E =-.136465E-01 trial-energy change: -0.013647 1 .order -0.013672 -0.021037 -0.006308 step: 0.4875(harm= 0.4875) dis= 0.01161 next Energy= -689.682157 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677406208327E+03 -0.12312E-03 -0.34284E-01 4608 0.106E+00 0.295E-01 DAV: 2 -0.677406641026E+03 -0.43270E-03 -0.71885E-03 5120 0.158E-01 131 F= -.68968211E+03 E0= -.68968211E+03 d E =-.149786E-01 curvature: -0.65 expect dE=-0.233E-01 dE for cont linesearch -0.528E-05 trial: gam= 0.64228 g(F)= 0.331E-01 g(S)= 0.251E-02 ort = 0.116E-02 (trialstep = 0.371E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677416959143E+03 -0.10751E-01 -0.13258E+00 4224 0.218E+00 0.688E-01 DAV: 2 -0.677418878177E+03 -0.19190E-02 -0.30317E-02 5344 0.321E-01 0.226E-01 DAV: 3 -0.677418419737E+03 0.45844E-03 -0.10661E-03 3328 0.756E-02 132 F= -.68969196E+03 E0= -.68969196E+03 d E =-.984321E-02 trial-energy change: -0.009843 1 .order -0.010176 -0.013484 -0.006869 step: 0.7552(harm= 0.7552) dis= 0.01458 next Energy= -689.695855 (dE=-0.137E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677421779630E+03 -0.29015E-02 -0.14140E+00 4224 0.225E+00 0.711E-01 DAV: 2 -0.677423712771E+03 -0.19331E-02 -0.31490E-02 5376 0.328E-01 0.223E-01 DAV: 3 -0.677423241843E+03 0.47093E-03 -0.12586E-03 3264 0.813E-02 133 F= -.68969474E+03 E0= -.68969474E+03 d E =-.126314E-01 curvature: -1.09 expect dE=-0.475E-01 dE for cont linesearch -0.187E-04 trial: gam= 1.24665 g(F)= 0.434E-01 g(S)= 0.751E-04 ort =-0.134E-02 (trialstep = 0.231E+00) search vector abs. value= 0.204E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677432948957E+03 -0.92362E-02 -0.92324E-01 4288 0.178E+00 0.320E-01 DAV: 2 -0.677434175698E+03 -0.12267E-02 -0.19702E-02 5344 0.261E-01 0.184E-01 DAV: 3 -0.677433931287E+03 0.24441E-03 -0.71625E-04 3264 0.626E-02 134 F= -.68970248E+03 E0= -.68970248E+03 d E =-.773873E-02 trial-energy change: -0.007739 1 .order -0.007974 -0.009668 -0.006280 step: 0.6599(harm= 0.6599) dis= 0.01747 next Energy= -689.708539 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677441223548E+03 -0.70478E-02 -0.31767E+00 4224 0.331E+00 0.594E-01 DAV: 2 -0.677445479382E+03 -0.42558E-02 -0.67974E-02 5376 0.488E-01 0.356E-01 DAV: 3 -0.677444670360E+03 0.80902E-03 -0.26016E-03 4896 0.113E-01 135 F= -.68970769E+03 E0= -.68970769E+03 d E =-.129473E-01 curvature: -1.61 expect dE=-0.634E-01 dE for cont linesearch -0.244E-04 trial: gam= 0.77384 g(F)= 0.385E-01 g(S)= 0.883E-03 ort =-0.176E-02 (trialstep = 0.317E+00) search vector abs. value= 0.159E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677453701652E+03 -0.82223E-02 -0.15267E+00 4224 0.228E+00 0.475E-01 DAV: 2 -0.677456330670E+03 -0.26290E-02 -0.34205E-02 5280 0.336E-01 0.212E-01 DAV: 3 -0.677456027897E+03 0.30277E-03 -0.76928E-04 3328 0.661E-02 136 F= -.68971745E+03 E0= -.68971745E+03 d E =-.976255E-02 trial-energy change: -0.009763 1 .order -0.010091 -0.012068 -0.008114 step: 0.9676(harm= 0.9676) dis= 0.01938 next Energy= -689.726110 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677455374635E+03 0.95604E-03 -0.64661E+00 4224 0.468E+00 0.958E-01 DAV: 2 -0.677467119055E+03 -0.11744E-01 -0.14705E-01 5280 0.694E-01 0.402E-01 DAV: 3 -0.677465969241E+03 0.11498E-02 -0.34569E-03 5312 0.127E-01 0.217E-01 DAV: 4 -0.677465692978E+03 0.27626E-03 -0.20039E-03 4416 0.956E-02 137 F= -.68972376E+03 E0= -.68972376E+03 d E =-.160663E-01 curvature: -2.02 expect dE=-0.153E+00 dE for cont linesearch -0.907E-03 ZBRENT: interpolating opt : 0.8062 next Energy= -689.724440 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677464377046E+03 0.15922E-02 -0.39781E-01 4352 0.116E+00 0.217E-01 DAV: 2 -0.677465119897E+03 -0.74285E-03 -0.91144E-03 5184 0.172E-01 138 F= -.68972403E+03 E0= -.68972403E+03 d E =-.163379E-01 curvature: -1.52 expect dE=-0.813E-01 dE for cont linesearch -0.703E-04 trial: gam= 1.24771 g(F)= 0.531E-01 g(S)= 0.447E-03 ort = 0.271E-02 (trialstep = 0.214E+00) search vector abs. value= 0.308E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677471780262E+03 -0.74032E-02 -0.13248E+00 4352 0.215E+00 0.451E-01 DAV: 2 -0.677474342760E+03 -0.25625E-02 -0.33081E-02 5312 0.333E-01 0.207E-01 DAV: 3 -0.677474093175E+03 0.24958E-03 -0.71320E-04 3264 0.627E-02 139 F= -.68973329E+03 E0= -.68973329E+03 d E =-.926317E-02 trial-energy change: -0.009263 1 .order -0.009674 -0.012203 -0.007145 step: 0.5167(harm= 0.5167) dis= 0.01360 next Energy= -689.738750 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677473794320E+03 0.54844E-03 -0.25980E+00 4224 0.300E+00 0.644E-01 DAV: 2 -0.677478273660E+03 -0.44793E-02 -0.61165E-02 5376 0.460E-01 0.305E-01 DAV: 3 -0.677477772738E+03 0.50092E-03 -0.16373E-03 3648 0.911E-02 140 F= -.68973734E+03 E0= -.68973734E+03 d E =-.133143E-01 curvature: -1.39 expect dE=-0.336E-01 dE for cont linesearch -0.631E-05 trial: gam= 0.58856 g(F)= 0.236E-01 g(S)= 0.484E-03 ort =-0.118E-02 (trialstep = 0.275E+00) search vector abs. value= 0.129E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677477764411E+03 0.50925E-03 -0.90247E-01 4352 0.179E+00 0.486E-01 DAV: 2 -0.677479338868E+03 -0.15745E-02 -0.21262E-02 5376 0.267E-01 0.206E-01 DAV: 3 -0.677479165004E+03 0.17386E-03 -0.58241E-04 3264 0.565E-02 141 F= -.68974165E+03 E0= -.68974165E+03 d E =-.430258E-02 trial-energy change: -0.004303 1 .order -0.004642 -0.006434 -0.002849 step: 0.4930(harm= 0.4930) dis= 0.00838 next Energy= -689.743117 (dE=-0.577E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677476882481E+03 0.24564E-02 -0.57006E-01 4352 0.142E+00 0.378E-01 DAV: 2 -0.677477906807E+03 -0.10243E-02 -0.13396E-02 5344 0.210E-01 0.160E-01 DAV: 3 -0.677477790608E+03 0.11620E-03 -0.30930E-04 3168 0.420E-02 142 F= -.68974258E+03 E0= -.68974258E+03 d E =-.523272E-02 curvature: -1.36 expect dE=-0.251E-01 dE for cont linesearch -0.264E-06 trial: gam= 0.60119 g(F)= 0.175E-01 g(S)= 0.102E-02 ort =-0.159E-03 (trialstep = 0.318E+00) search vector abs. value= 0.650E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677474931454E+03 0.29754E-02 -0.65142E-01 4352 0.154E+00 0.333E-01 DAV: 2 -0.677475542128E+03 -0.61067E-03 -0.16461E-02 5376 0.240E-01 0.128E-01 DAV: 3 -0.677475349005E+03 0.19312E-03 -0.49391E-04 2976 0.501E-02 143 F= -.68974696E+03 E0= -.68974696E+03 d E =-.437931E-02 trial-energy change: -0.004379 1 .order -0.004592 -0.005854 -0.003331 step: 0.7388(harm= 0.7388) dis= 0.00829 next Energy= -689.749368 (dE=-0.679E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677467355104E+03 0.81870E-02 -0.11340E+00 4224 0.203E+00 0.443E-01 DAV: 2 -0.677468379495E+03 -0.10244E-02 -0.28151E-02 5376 0.314E-01 0.174E-01 DAV: 3 -0.677468029560E+03 0.34993E-03 -0.87048E-04 3264 0.671E-02 144 F= -.68974863E+03 E0= -.68974863E+03 d E =-.605304E-02 curvature: -1.31 expect dE=-0.417E-01 dE for cont linesearch -0.522E-05 trial: gam= 1.71366 g(F)= 0.312E-01 g(S)= 0.724E-03 ort =-0.510E-03 (trialstep = 0.118E+00) search vector abs. value= 0.221E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677465150828E+03 0.32287E-02 -0.29339E-01 4416 0.104E+00 0.291E-01 DAV: 2 -0.677465214863E+03 -0.64036E-04 -0.74980E-03 5184 0.163E-01 145 F= -.68975180E+03 E0= -.68975180E+03 d E =-.317363E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003174 1 .order -0.003387 -0.003672 -0.003103 step: 0.4734(harm= 0.7638) dis= 0.01006 next Energy= -689.760478 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677452636229E+03 0.12515E-01 -0.26940E+00 4224 0.316E+00 0.878E-01 DAV: 2 -0.677453273260E+03 -0.63703E-03 -0.72461E-02 5312 0.504E-01 0.342E-01 DAV: 3 -0.677452275142E+03 0.99812E-03 -0.27993E-03 4800 0.110E-01 146 F= -.68975681E+03 E0= -.68975681E+03 d E =-.817966E-02 curvature: -2.17 expect dE=-0.368E-01 dE for cont linesearch -0.408E-03 ZBRENT: extrapolating opt : 0.5891 next Energy= -689.757182 (dE=-0.855E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677446651072E+03 0.66222E-02 -0.27594E-01 4544 0.101E+00 0.298E-01 DAV: 2 -0.677446579282E+03 0.71789E-04 -0.66414E-03 5248 0.156E-01 147 F= -.68975696E+03 E0= -.68975696E+03 d E =-.832695E-02 curvature: -1.98 expect dE=-0.436E-01 dE for cont linesearch -0.309E-04 trial: gam= 0.51896 g(F)= 0.207E-01 g(S)= 0.126E-02 ort = 0.186E-02 (trialstep = 0.213E+00) search vector abs. value= 0.834E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677442132176E+03 0.45189E-02 -0.29583E-01 4352 0.106E+00 0.302E-01 DAV: 2 -0.677441796005E+03 0.33617E-03 -0.96524E-03 5376 0.185E-01 148 F= -.68976019E+03 E0= -.68976019E+03 d E =-.323141E-02 trial-energy change: -0.003231 1 .order -0.003701 -0.004872 -0.002531 step: 0.4422(harm= 0.4422) dis= 0.00586 next Energy= -689.762026 (dE=-0.507E-02) reached required accuracy - stopping structural energy minimisation