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). | | | ----------------------------------------------------------------------------- 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 0.606356201131E+04 0.60636E+04 -0.27478E+05 1408 0.163E+03 DAV: 2 0.254352424353E+03 -0.58092E+04 -0.56463E+04 1920 0.359E+02 DAV: 3 -0.722225089086E+03 -0.97658E+03 -0.97313E+03 1760 0.149E+02 DAV: 4 -0.748995267370E+03 -0.26770E+02 -0.26681E+02 1792 0.280E+01 DAV: 5 -0.750153752710E+03 -0.11585E+01 -0.11579E+01 2400 0.421E+00 0.125E+02 DAV: 6 -0.671557074691E+03 0.78597E+02 -0.35431E+02 1728 0.292E+01 0.737E+01 DAV: 7 -0.670947446508E+03 0.60963E+00 -0.20463E+01 1728 0.773E+00 0.130E+01 DAV: 8 -0.670718509340E+03 0.22894E+00 -0.11407E+00 1920 0.212E+00 0.382E+00 DAV: 9 -0.670645689545E+03 0.72820E-01 -0.25153E-01 1824 0.111E+00 0.121E+00 DAV: 10 -0.670613549126E+03 0.32140E-01 -0.63478E-02 1824 0.704E-01 0.476E-01 DAV: 11 -0.670601578796E+03 0.11970E-01 -0.22644E-02 1728 0.373E-01 0.311E-01 DAV: 12 -0.670592258904E+03 0.93199E-02 -0.11772E-02 1696 0.302E-01 0.146E-01 DAV: 13 -0.670590338538E+03 0.19204E-02 -0.62497E-03 1728 0.229E-01 0.118E-01 DAV: 14 -0.670591849601E+03 -0.15111E-02 -0.37090E-03 1664 0.165E-01 0.697E-02 DAV: 15 -0.670594267804E+03 -0.24182E-02 -0.11338E-03 1664 0.960E-02 0.427E-02 DAV: 16 -0.670595615679E+03 -0.13479E-02 -0.40343E-04 1664 0.516E-02 0.281E-02 DAV: 17 -0.670596517807E+03 -0.90213E-03 -0.14611E-04 1696 0.250E-02 0.183E-02 DAV: 18 -0.670597149266E+03 -0.63146E-03 -0.49153E-05 1440 0.136E-02 0.101E-02 DAV: 19 -0.670597376430E+03 -0.22716E-03 -0.15500E-05 1440 0.724E-03 0.591E-03 DAV: 20 -0.670597672960E+03 -0.29653E-03 -0.12523E-05 1408 0.552E-03 0.382E-03 DAV: 21 -0.670597880059E+03 -0.20710E-03 -0.71118E-06 1280 0.436E-03 0.304E-03 DAV: 22 -0.670598072552E+03 -0.19249E-03 -0.41443E-06 1184 0.310E-03 0.163E-03 DAV: 23 -0.670598191519E+03 -0.11897E-03 -0.22917E-06 1152 0.211E-03 0.128E-03 DAV: 24 -0.670598231047E+03 -0.39528E-04 -0.23728E-07 1184 0.133E-03 0.773E-04 DAV: 25 -0.670598256099E+03 -0.25052E-04 0.10644E-07 1152 0.996E-04 0.358E-04 DAV: 26 -0.670598266775E+03 -0.10676E-04 0.43228E-07 1152 0.701E-04 0.279E-04 DAV: 27 -0.670598269398E+03 -0.26229E-05 0.72575E-07 1184 0.442E-04 1 F= -.68022417E+03 E0= -.68022417E+03 d E =-.680224E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.251E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670597916916E+03 0.34986E-03 -0.48174E-01 1536 0.133E+00 0.393E-01 DAV: 2 -0.670598785558E+03 -0.86864E-03 -0.13618E-02 1696 0.213E-01 0.167E-01 DAV: 3 -0.670598631414E+03 0.15414E-03 -0.61383E-04 1696 0.521E-02 0.871E-02 DAV: 4 -0.670598594967E+03 0.36447E-04 -0.34202E-04 1664 0.366E-02 0.292E-02 DAV: 5 -0.670598588512E+03 0.64554E-05 -0.58349E-05 1632 0.180E-02 2 F= -.68022440E+03 E0= -.68022440E+03 d E =-.233487E-03 trial-energy change: -0.000233 1 .order -0.000268 -0.002512 0.001976 step: 0.5597(harm= 0.5597) dis= 0.00105 next Energy= -680.224871 (dE=-0.703E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670598878101E+03 -0.28313E-03 -0.93656E-02 1536 0.584E-01 0.171E-01 DAV: 2 -0.670599040548E+03 -0.16245E-03 -0.26032E-03 1664 0.937E-02 0.748E-02 DAV: 3 -0.670599013734E+03 0.26815E-04 -0.12389E-04 1632 0.228E-02 0.388E-02 DAV: 4 -0.670599009900E+03 0.38339E-05 -0.63826E-05 1600 0.157E-02 3 F= -.68022486E+03 E0= -.68022486E+03 d E =-.692452E-03 curvature: -0.28 expect dE=-0.688E-03 dE for cont linesearch -0.226E-06 trial: gam= 0.96133 g(F)= 0.246E-02 g(S)= 0.000E+00 ort = 0.451E-04 (trialstep = 0.471E+00) search vector abs. value= 0.487E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670599163131E+03 -0.14940E-03 -0.18942E-01 1568 0.832E-01 0.206E-01 DAV: 2 -0.670599548757E+03 -0.38563E-03 -0.50613E-03 1728 0.125E-01 0.785E-02 DAV: 3 -0.670599504491E+03 0.44266E-04 -0.16840E-04 1760 0.265E-02 0.424E-02 DAV: 4 -0.670599497574E+03 0.69171E-05 -0.88597E-05 1600 0.181E-02 4 F= -.68022567E+03 E0= -.68022567E+03 d E =-.811963E-03 trial-energy change: -0.000812 1 .order -0.000803 -0.001178 -0.000427 step: 0.7387(harm= 0.7387) dis= 0.00198 next Energy= -680.225785 (dE=-0.924E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670599376805E+03 0.12769E-03 -0.61677E-02 1600 0.474E-01 0.124E-01 DAV: 2 -0.670599502237E+03 -0.12543E-03 -0.17237E-03 1728 0.727E-02 0.483E-02 DAV: 3 -0.670599485598E+03 0.16638E-04 -0.67989E-05 1664 0.171E-02 0.254E-02 DAV: 4 -0.670599484192E+03 0.14065E-05 -0.32075E-05 1600 0.111E-02 5 F= -.68022584E+03 E0= -.68022584E+03 d E =-.983059E-03 curvature: -0.72 expect dE=-0.204E-02 dE for cont linesearch -0.519E-05 trial: gam= 1.01908 g(F)= 0.284E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.308E+00) search vector abs. value= 0.828E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670599824183E+03 -0.33858E-03 -0.12761E-01 1536 0.679E-01 0.115E-01 DAV: 2 -0.670600087272E+03 -0.26309E-03 -0.32178E-03 1632 0.100E-01 0.574E-02 DAV: 3 -0.670600062711E+03 0.24561E-04 -0.90738E-05 1664 0.206E-02 0.348E-02 DAV: 4 -0.670600059412E+03 0.32994E-05 -0.75662E-05 1664 0.169E-02 6 F= -.68022664E+03 E0= -.68022664E+03 d E =-.797440E-03 trial-energy change: -0.000797 1 .order -0.000756 -0.000934 -0.000578 step: 0.5349(harm= 0.8092) dis= 0.00196 next Energy= -680.226870 (dE=-0.103E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600156460E+03 -0.93749E-04 -0.69299E-02 1536 0.500E-01 0.873E-02 DAV: 2 -0.670600300798E+03 -0.14434E-03 -0.17925E-03 1632 0.747E-02 0.450E-02 DAV: 3 -0.670600286151E+03 0.14647E-04 -0.53011E-05 1600 0.160E-02 0.269E-02 DAV: 4 -0.670600284848E+03 0.13026E-05 -0.45811E-05 1504 0.132E-02 7 F= -.68022703E+03 E0= -.68022703E+03 d E =-.118584E-02 curvature: -0.77 expect dE=-0.146E-02 dE for cont linesearch -0.130E-03 ZBRENT: increasing intervall opt : 0.9881 next Energy= -680.227248 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670599722244E+03 0.56391E-03 -0.27625E-01 1408 0.100E+00 0.171E-01 DAV: 2 -0.670600293058E+03 -0.57081E-03 -0.69838E-03 1664 0.148E-01 0.862E-02 DAV: 3 -0.670600238544E+03 0.54514E-04 -0.19932E-04 1760 0.305E-02 0.517E-02 DAV: 4 -0.670600229437E+03 0.91066E-05 -0.16493E-04 1632 0.249E-02 0.202E-02 DAV: 5 -0.670600227394E+03 0.20433E-05 -0.33218E-05 1632 0.128E-02 8 F= -.68022730E+03 E0= -.68022730E+03 d E =-.145343E-02 curvature: -1.30 expect dE=-0.779E-02 dE for cont linesearch -0.202E-05 trial: gam= 2.38895 g(F)= 0.598E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.698E-01) search vector abs. value= 0.527E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600340821E+03 -0.11138E-03 -0.41267E-02 1536 0.384E-01 0.511E-02 DAV: 2 -0.670600426685E+03 -0.85864E-04 -0.97948E-04 1536 0.553E-02 0.291E-02 DAV: 3 -0.670600421859E+03 0.48265E-05 -0.20012E-05 1504 0.101E-02 9 F= -.68022768E+03 E0= -.68022768E+03 d E =-.382494E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000382 1 .order -0.000382 -0.000399 -0.000366 step: 0.2792(harm= 0.8538) dis= 0.00252 next Energy= -680.229735 (dE=-0.244E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600147853E+03 0.27883E-03 -0.37074E-01 1408 0.115E+00 0.153E-01 DAV: 2 -0.670600880725E+03 -0.73287E-03 -0.86022E-03 1568 0.165E-01 0.897E-02 DAV: 3 -0.670600836696E+03 0.44029E-04 -0.20989E-04 1824 0.303E-02 0.564E-02 DAV: 4 -0.670600824161E+03 0.12535E-04 -0.20323E-04 1632 0.294E-02 0.220E-02 DAV: 5 -0.670600822532E+03 0.16285E-05 -0.36585E-05 1632 0.129E-02 10 F= -.68022864E+03 E0= -.68022864E+03 d E =-.134598E-02 curvature: -1.82 expect dE=-0.920E-02 dE for cont linesearch -0.554E-03 ZBRENT: increasing intervall opt : 0.6980 next Energy= -680.229799 (dE=-0.250E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670598038411E+03 0.27857E-02 -0.14900E+00 1408 0.231E+00 0.303E-01 DAV: 2 -0.670601119986E+03 -0.30816E-02 -0.35389E-02 1568 0.333E-01 0.176E-01 DAV: 3 -0.670600926012E+03 0.19397E-03 -0.82021E-04 1792 0.611E-02 0.111E-01 DAV: 4 -0.670600866865E+03 0.59148E-04 -0.87525E-04 1632 0.601E-02 0.445E-02 DAV: 5 -0.670600856355E+03 0.10509E-04 -0.15933E-04 1824 0.266E-02 0.230E-02 DAV: 6 -0.670600858186E+03 -0.18309E-05 -0.40805E-05 1536 0.118E-02 11 F= -.68022980E+03 E0= -.68022980E+03 d E =-.250161E-02 curvature: -3.80 expect dE=-0.282E-01 dE for cont linesearch -0.108E-03 trial: gam= 0.66080 g(F)= 0.743E-02 g(S)= 0.000E+00 ort = 0.122E-02 (trialstep = 0.195E+00) search vector abs. value= 0.320E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601403389E+03 -0.54703E-03 -0.20143E-01 1408 0.851E-01 0.141E-01 DAV: 2 -0.670601812693E+03 -0.40930E-03 -0.48960E-03 1632 0.126E-01 0.688E-02 DAV: 3 -0.670601778978E+03 0.33715E-04 -0.12562E-04 1728 0.250E-02 0.410E-02 DAV: 4 -0.670601772585E+03 0.63938E-05 -0.84086E-05 1664 0.195E-02 12 F= -.68023116E+03 E0= -.68023116E+03 d E =-.136374E-02 trial-energy change: -0.001364 1 .order -0.001297 -0.001610 -0.000984 step: 0.3407(harm= 0.5029) dis= 0.00186 next Energy= -680.231555 (dE=-0.176E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601879097E+03 -0.10012E-03 -0.11130E-01 1536 0.632E-01 0.108E-01 DAV: 2 -0.670602100552E+03 -0.22146E-03 -0.27383E-03 1632 0.943E-02 0.539E-02 DAV: 3 -0.670602079875E+03 0.20678E-04 -0.74997E-05 1696 0.197E-02 0.316E-02 DAV: 4 -0.670602076467E+03 0.34073E-05 -0.53334E-05 1568 0.155E-02 13 F= -.68023180E+03 E0= -.68023180E+03 d E =-.200156E-02 curvature: -0.71 expect dE=-0.140E-02 dE for cont linesearch -0.189E-03 ZBRENT: increasing intervall opt : 0.6313 next Energy= -680.232038 (dE=-0.224E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600929152E+03 0.11507E-02 -0.44394E-01 1408 0.126E+00 0.212E-01 DAV: 2 -0.670601818479E+03 -0.88933E-03 -0.10795E-02 1632 0.187E-01 0.105E-01 DAV: 3 -0.670601737306E+03 0.81174E-04 -0.28706E-04 1792 0.380E-02 0.620E-02 DAV: 4 -0.670601717952E+03 0.19354E-04 -0.20042E-04 1664 0.300E-02 0.226E-02 DAV: 5 -0.670601716470E+03 0.14822E-05 -0.40783E-05 1632 0.148E-02 14 F= -.68023211E+03 E0= -.68023211E+03 d E =-.230922E-02 curvature: -0.89 expect dE=-0.572E-02 dE for cont linesearch -0.307E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5545 next Energy= -680.232148 (dE=-0.235E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601881929E+03 -0.16398E-03 -0.31091E-02 1536 0.334E-01 0.541E-02 DAV: 2 -0.670601944104E+03 -0.62176E-04 -0.73763E-04 1664 0.493E-02 0.278E-02 DAV: 3 -0.670601940457E+03 0.36472E-05 -0.18270E-05 1344 0.984E-03 15 F= -.68023216E+03 E0= -.68023216E+03 d E =-.235681E-02 curvature: -1.17 expect dE=-0.535E-02 dE for cont linesearch -0.702E-09 trial: gam= 0.84066 g(F)= 0.457E-02 g(S)= 0.000E+00 ort = 0.439E-05 (trialstep = 0.267E+00) search vector abs. value= 0.272E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601997263E+03 -0.53159E-04 -0.29509E-01 1408 0.103E+00 0.190E-01 DAV: 2 -0.670602629224E+03 -0.63196E-03 -0.71749E-03 1632 0.152E-01 0.977E-02 DAV: 3 -0.670602582327E+03 0.46896E-04 -0.16186E-04 1792 0.286E-02 0.553E-02 DAV: 4 -0.670602577125E+03 0.52028E-05 -0.13575E-04 1664 0.240E-02 0.164E-02 DAV: 5 -0.670602576281E+03 0.84325E-06 -0.25105E-05 1504 0.114E-02 16 F= -.68023314E+03 E0= -.68023314E+03 d E =-.981748E-03 trial-energy change: -0.000982 1 .order -0.000978 -0.001222 -0.000734 step: 0.6693(harm= 0.6693) dis= 0.00359 next Energy= -680.233686 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601344753E+03 0.12324E-02 -0.66363E-01 1408 0.154E+00 0.290E-01 DAV: 2 -0.670602739744E+03 -0.13950E-02 -0.15928E-02 1632 0.226E-01 0.149E-01 DAV: 3 -0.670602637674E+03 0.10207E-03 -0.36803E-04 1792 0.429E-02 0.834E-02 DAV: 4 -0.670602624174E+03 0.13500E-04 -0.29884E-04 1664 0.358E-02 0.246E-02 DAV: 5 -0.670602621330E+03 0.28435E-05 -0.58819E-05 1696 0.169E-02 17 F= -.68023370E+03 E0= -.68023370E+03 d E =-.154824E-02 curvature: -1.99 expect dE=-0.137E-01 dE for cont linesearch -0.843E-06 trial: gam= 1.31290 g(F)= 0.689E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.175E+00) search vector abs. value= 0.541E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670603036957E+03 -0.41278E-03 -0.21697E-01 1472 0.880E-01 0.113E-01 DAV: 2 -0.670603481620E+03 -0.44466E-03 -0.50294E-03 1632 0.126E-01 0.547E-02 DAV: 3 -0.670603454377E+03 0.27243E-04 -0.11044E-04 1728 0.228E-02 0.334E-02 DAV: 4 -0.670603449698E+03 0.46786E-05 -0.10325E-04 1664 0.206E-02 0.144E-02 DAV: 5 -0.670603448637E+03 0.10615E-05 -0.17158E-05 1472 0.915E-03 18 F= -.68023481E+03 E0= -.68023481E+03 d E =-.110457E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001105 1 .order -0.001110 -0.001230 -0.000990 step: 0.6999(harm= 0.8974) dis= 0.00514 next Energy= -680.236857 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600853690E+03 0.25960E-02 -0.19559E+00 1408 0.264E+00 0.335E-01 DAV: 2 -0.670604843083E+03 -0.39894E-02 -0.45034E-02 1600 0.378E-01 0.165E-01 DAV: 3 -0.670604603813E+03 0.23927E-03 -0.10529E-03 1760 0.685E-02 0.103E-01 DAV: 4 -0.670604535134E+03 0.68679E-04 -0.98816E-04 1632 0.640E-02 0.445E-02 DAV: 5 -0.670604524203E+03 0.10931E-04 -0.17078E-04 1760 0.273E-02 0.230E-02 DAV: 6 -0.670604524881E+03 -0.67802E-06 -0.53370E-05 1568 0.133E-02 19 F= -.68023672E+03 E0= -.68023672E+03 d E =-.301381E-02 curvature: -3.20 expect dE=-0.198E-01 dE for cont linesearch -0.114E-03 ZBRENT: extrapolating opt : 0.8710 next Energy= -680.236836 (dE=-0.313E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670604022090E+03 0.50211E-03 -0.20891E-01 1408 0.863E-01 0.111E-01 DAV: 2 -0.670604452429E+03 -0.43034E-03 -0.48379E-03 1632 0.124E-01 0.537E-02 DAV: 3 -0.670604426501E+03 0.25928E-04 -0.10501E-04 1760 0.220E-02 0.332E-02 DAV: 4 -0.670604422868E+03 0.36327E-05 -0.97375E-05 1632 0.202E-02 20 F= -.68023689E+03 E0= -.68023689E+03 d E =-.318378E-02 curvature: -3.33 expect dE=-0.306E-01 dE for cont linesearch -0.457E-05 trial: gam= 1.34260 g(F)= 0.919E-02 g(S)= 0.000E+00 ort =-0.272E-03 (trialstep = 0.160E+00) search vector abs. value= 0.106E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670604728755E+03 -0.30225E-03 -0.34376E-01 1408 0.111E+00 0.176E-01 DAV: 2 -0.670605438257E+03 -0.70950E-03 -0.84085E-03 1632 0.164E-01 0.101E-01 DAV: 3 -0.670605383903E+03 0.54354E-04 -0.22852E-04 1792 0.329E-02 0.601E-02 DAV: 4 -0.670605378476E+03 0.54264E-05 -0.20074E-04 1664 0.278E-02 0.218E-02 DAV: 5 -0.670605376928E+03 0.15481E-05 -0.40805E-05 1664 0.141E-02 21 F= -.68023825E+03 E0= -.68023825E+03 d E =-.136294E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001363 1 .order -0.001311 -0.001416 -0.001206 step: 0.6415(harm= 1.0801) dis= 0.00677 next Energy= -680.241655 (dE=-0.477E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670600348157E+03 0.50303E-02 -0.30829E+00 1408 0.331E+00 0.522E-01 DAV: 2 -0.670606698110E+03 -0.63500E-02 -0.73727E-02 1600 0.485E-01 0.297E-01 DAV: 3 -0.670606267971E+03 0.43014E-03 -0.19922E-03 1856 0.955E-02 0.177E-01 DAV: 4 -0.670606177695E+03 0.90276E-04 -0.18285E-03 1632 0.851E-02 0.645E-02 DAV: 5 -0.670606147830E+03 0.29865E-04 -0.35094E-04 1792 0.404E-02 0.314E-02 DAV: 6 -0.670606152030E+03 -0.42004E-05 -0.92092E-05 1664 0.176E-02 22 F= -.68024026E+03 E0= -.68024026E+03 d E =-.337144E-02 curvature: -5.01 expect dE=-0.400E-01 dE for cont linesearch -0.169E-04 trial: gam= 0.83301 g(F)= 0.798E-02 g(S)= 0.000E+00 ort = 0.598E-03 (trialstep = 0.257E+00) search vector abs. value= 0.825E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670606451286E+03 -0.30346E-03 -0.69899E-01 1408 0.157E+00 0.224E-01 DAV: 2 -0.670607881617E+03 -0.14303E-02 -0.16876E-02 1664 0.233E-01 0.108E-01 DAV: 3 -0.670607786510E+03 0.95107E-04 -0.42439E-04 1728 0.439E-02 0.648E-02 DAV: 4 -0.670607770397E+03 0.16114E-04 -0.30223E-04 1664 0.334E-02 0.284E-02 DAV: 5 -0.670607769846E+03 0.55028E-06 -0.56940E-05 1632 0.170E-02 23 F= -.68024207E+03 E0= -.68024207E+03 d E =-.180906E-02 trial-energy change: -0.001809 1 .order -0.001775 -0.002177 -0.001374 step: 0.6955(harm= 0.6955) dis= 0.00708 next Energy= -680.243209 (dE=-0.295E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670604638738E+03 0.31317E-02 -0.20373E+00 1408 0.269E+00 0.382E-01 DAV: 2 -0.670608771236E+03 -0.41325E-02 -0.49101E-02 1664 0.397E-01 0.187E-01 DAV: 3 -0.670608480377E+03 0.29086E-03 -0.12509E-03 1728 0.757E-02 0.112E-01 DAV: 4 -0.670608416908E+03 0.63469E-04 -0.89689E-04 1632 0.576E-02 0.488E-02 DAV: 5 -0.670608409552E+03 0.73564E-05 -0.16821E-04 1888 0.291E-02 0.180E-02 DAV: 6 -0.670608414148E+03 -0.45959E-05 -0.27368E-05 1504 0.967E-03 24 F= -.68024304E+03 E0= -.68024304E+03 d E =-.278415E-02 curvature: -3.38 expect dE=-0.344E-01 dE for cont linesearch -0.383E-04 trial: gam= 1.52334 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.966E-03 (trialstep = 0.143E+00) search vector abs. value= 0.199E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670608343043E+03 0.66509E-04 -0.50255E-01 1408 0.133E+00 0.168E-01 DAV: 2 -0.670609364985E+03 -0.10219E-02 -0.11837E-02 1600 0.195E-01 0.990E-02 DAV: 3 -0.670609309630E+03 0.55355E-04 -0.27723E-04 1760 0.347E-02 0.635E-02 DAV: 4 -0.670609299170E+03 0.10460E-04 -0.26011E-04 1600 0.318E-02 0.252E-02 DAV: 5 -0.670609298845E+03 0.32517E-06 -0.47449E-05 1664 0.151E-02 25 F= -.68024422E+03 E0= -.68024422E+03 d E =-.117826E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001178 1 .order -0.001157 -0.001242 -0.001071 step: 0.5721(harm= 1.0396) dis= 0.00860 next Energy= -680.247557 (dE=-0.451E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670602040581E+03 0.72586E-02 -0.45106E+00 1408 0.399E+00 0.503E-01 DAV: 2 -0.670611235994E+03 -0.91954E-02 -0.10679E-01 1664 0.583E-01 0.300E-01 DAV: 3 -0.670610682807E+03 0.55319E-03 -0.24620E-03 1792 0.104E-01 0.191E-01 DAV: 4 -0.670610536863E+03 0.14594E-03 -0.22650E-03 1632 0.930E-02 0.748E-02 DAV: 5 -0.670610519768E+03 0.17095E-04 -0.42134E-04 1792 0.450E-02 0.302E-02 DAV: 6 -0.670610530893E+03 -0.11125E-04 -0.78081E-05 1568 0.159E-02 0.150E-02 DAV: 7 -0.670610531176E+03 -0.28247E-06 -0.53501E-06 1152 0.603E-03 26 F= -.68024634E+03 E0= -.68024634E+03 d E =-.330203E-02 curvature: -8.66 expect dE=-0.103E+00 dE for cont linesearch -0.217E-03 trial: gam= 0.54151 g(F)= 0.120E-01 g(S)= 0.000E+00 ort = 0.223E-02 (trialstep = 0.229E+00) search vector abs. value= 0.726E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670611499412E+03 -0.96852E-03 -0.47125E-01 1408 0.130E+00 0.204E-01 DAV: 2 -0.670612470104E+03 -0.97069E-03 -0.11087E-02 1632 0.190E-01 0.950E-02 DAV: 3 -0.670612390133E+03 0.79971E-04 -0.28699E-04 1792 0.374E-02 0.551E-02 DAV: 4 -0.670612372700E+03 0.17433E-04 -0.17808E-04 1664 0.276E-02 0.198E-02 DAV: 5 -0.670612373183E+03 -0.48274E-06 -0.33421E-05 1664 0.127E-02 27 F= -.68024872E+03 E0= -.68024872E+03 d E =-.237616E-02 trial-energy change: -0.002376 1 .order -0.002354 -0.003012 -0.001696 step: 0.5239(harm= 0.5239) dis= 0.00443 next Energy= -680.249793 (dE=-0.345E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670611281180E+03 0.10915E-02 -0.78160E-01 1408 0.167E+00 0.264E-01 DAV: 2 -0.670612890900E+03 -0.16097E-02 -0.18446E-02 1632 0.244E-01 0.122E-01 DAV: 3 -0.670612757218E+03 0.13368E-03 -0.47589E-04 1792 0.482E-02 0.708E-02 DAV: 4 -0.670612725004E+03 0.32214E-04 -0.29669E-04 1664 0.355E-02 0.257E-02 DAV: 5 -0.670612724031E+03 0.97330E-06 -0.57521E-05 1728 0.165E-02 28 F= -.68024976E+03 E0= -.68024976E+03 d E =-.341641E-02 curvature: -1.45 expect dE=-0.994E-02 dE for cont linesearch -0.117E-05 trial: gam= 0.79383 g(F)= 0.688E-02 g(S)= 0.000E+00 ort =-0.242E-03 (trialstep = 0.288E+00) search vector abs. value= 0.523E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670612978778E+03 -0.25377E-03 -0.54863E-01 1408 0.140E+00 0.230E-01 DAV: 2 -0.670614129693E+03 -0.11509E-02 -0.12692E-02 1632 0.203E-01 0.912E-02 DAV: 3 -0.670614059560E+03 0.70133E-04 -0.27535E-04 1728 0.362E-02 0.522E-02 DAV: 4 -0.670614050484E+03 0.90759E-05 -0.19811E-04 1664 0.294E-02 0.191E-02 DAV: 5 -0.670614051769E+03 -0.12853E-05 -0.33832E-05 1664 0.128E-02 29 F= -.68025131E+03 E0= -.68025131E+03 d E =-.154388E-02 trial-energy change: -0.001544 1 .order -0.001548 -0.001924 -0.001172 step: 0.7361(harm= 0.7361) dis= 0.00588 next Energy= -680.252222 (dE=-0.246E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670612008480E+03 0.20420E-02 -0.13305E+00 1408 0.218E+00 0.360E-01 DAV: 2 -0.670614794402E+03 -0.27859E-02 -0.30751E-02 1632 0.316E-01 0.143E-01 DAV: 3 -0.670614616819E+03 0.17758E-03 -0.67152E-04 1760 0.564E-02 0.819E-02 DAV: 4 -0.670614583604E+03 0.33215E-04 -0.48643E-04 1664 0.461E-02 0.299E-02 DAV: 5 -0.670614583507E+03 0.97047E-07 -0.84907E-05 1728 0.200E-02 30 F= -.68025217E+03 E0= -.68025217E+03 d E =-.241355E-02 curvature: -2.88 expect dE=-0.320E-01 dE for cont linesearch -0.497E-06 trial: gam= 1.38227 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.950E-04 (trialstep = 0.178E+00) search vector abs. value= 0.111E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670615111114E+03 -0.52751E-03 -0.46075E-01 1408 0.128E+00 0.188E-01 DAV: 2 -0.670616067877E+03 -0.95676E-03 -0.10815E-02 1632 0.188E-01 0.886E-02 DAV: 3 -0.670616018882E+03 0.48996E-04 -0.23314E-04 1792 0.327E-02 0.526E-02 DAV: 4 -0.670616012407E+03 0.64748E-05 -0.16352E-04 1632 0.265E-02 0.183E-02 DAV: 5 -0.670616013423E+03 -0.10161E-05 -0.29049E-05 1600 0.121E-02 31 F= -.68025384E+03 E0= -.68025384E+03 d E =-.166836E-02 trial-energy change: -0.001668 1 .order -0.001672 -0.001958 -0.001387 step: 0.6116(harm= 0.6116) dis= 0.00720 next Energy= -680.255534 (dE=-0.336E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670611823624E+03 0.41888E-02 -0.27268E+00 1408 0.311E+00 0.448E-01 DAV: 2 -0.670617462500E+03 -0.56389E-02 -0.63509E-02 1632 0.457E-01 0.215E-01 DAV: 3 -0.670617146388E+03 0.31611E-03 -0.13706E-03 1792 0.786E-02 0.129E-01 DAV: 4 -0.670617064125E+03 0.82263E-04 -0.95865E-04 1632 0.645E-02 0.437E-02 DAV: 5 -0.670617063344E+03 0.78047E-06 -0.17595E-04 1792 0.291E-02 0.239E-02 DAV: 6 -0.670617067962E+03 -0.46176E-05 -0.35468E-05 1568 0.114E-02 32 F= -.68025548E+03 E0= -.68025548E+03 d E =-.330520E-02 curvature: -3.08 expect dE=-0.228E-01 dE for cont linesearch -0.105E-04 trial: gam= 0.66918 g(F)= 0.738E-02 g(S)= 0.000E+00 ort =-0.615E-03 (trialstep = 0.265E+00) search vector abs. value= 0.561E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670617305350E+03 -0.24201E-03 -0.52162E-01 1408 0.136E+00 0.259E-01 DAV: 2 -0.670618421463E+03 -0.11161E-02 -0.12736E-02 1664 0.202E-01 0.952E-02 DAV: 3 -0.670618335705E+03 0.85758E-04 -0.28135E-04 1728 0.364E-02 0.541E-02 DAV: 4 -0.670618322115E+03 0.13590E-04 -0.22120E-04 1664 0.304E-02 0.196E-02 DAV: 5 -0.670618321856E+03 0.25870E-06 -0.43948E-05 1664 0.139E-02 33 F= -.68025694E+03 E0= -.68025694E+03 d E =-.146253E-02 trial-energy change: -0.001463 1 .order -0.001439 -0.001846 -0.001032 step: 0.6008(harm= 0.6008) dis= 0.00477 next Energy= -680.257574 (dE=-0.209E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670617012797E+03 0.13093E-02 -0.83590E-01 1408 0.172E+00 0.333E-01 DAV: 2 -0.670618794261E+03 -0.17815E-02 -0.20340E-02 1664 0.255E-01 0.122E-01 DAV: 3 -0.670618652840E+03 0.14142E-03 -0.45321E-04 1760 0.465E-02 0.690E-02 DAV: 4 -0.670618628081E+03 0.24759E-04 -0.35982E-04 1664 0.388E-02 0.250E-02 DAV: 5 -0.670618626661E+03 0.14208E-05 -0.71665E-05 1696 0.177E-02 34 F= -.68025751E+03 E0= -.68025751E+03 d E =-.203274E-02 curvature: -2.42 expect dE=-0.247E-01 dE for cont linesearch -0.563E-05 trial: gam= 1.41342 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.361E-03 (trialstep = 0.154E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670619424712E+03 -0.79663E-03 -0.33665E-01 1408 0.109E+00 0.153E-01 DAV: 2 -0.670620113583E+03 -0.68887E-03 -0.80743E-03 1664 0.161E-01 0.808E-02 DAV: 3 -0.670620073617E+03 0.39966E-04 -0.19550E-04 1792 0.294E-02 0.509E-02 DAV: 4 -0.670620071346E+03 0.22704E-05 -0.18170E-04 1664 0.264E-02 0.198E-02 DAV: 5 -0.670620071008E+03 0.33814E-06 -0.33190E-05 1600 0.129E-02 35 F= -.68025887E+03 E0= -.68025887E+03 d E =-.135244E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001352 1 .order -0.001350 -0.001488 -0.001213 step: 0.6146(harm= 0.8302) dis= 0.00751 next Energy= -680.261533 (dE=-0.402E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670617073475E+03 0.29979E-02 -0.30315E+00 1408 0.327E+00 0.450E-01 DAV: 2 -0.670623230683E+03 -0.61572E-02 -0.72275E-02 1664 0.482E-01 0.243E-01 DAV: 3 -0.670622843568E+03 0.38712E-03 -0.17724E-03 1824 0.874E-02 0.153E-01 DAV: 4 -0.670622750417E+03 0.93150E-04 -0.16180E-03 1664 0.784E-02 0.585E-02 DAV: 5 -0.670622736632E+03 0.13785E-04 -0.29880E-04 1856 0.378E-02 0.260E-02 DAV: 6 -0.670622741754E+03 -0.51220E-05 -0.57650E-05 1536 0.134E-02 36 F= -.68026126E+03 E0= -.68026126E+03 d E =-.374677E-02 curvature: -4.67 expect dE=-0.318E-01 dE for cont linesearch -0.193E-03 ZBRENT: extrapolating opt : 0.7969 next Energy= -680.261464 (dE=-0.395E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670622225207E+03 0.51142E-03 -0.47644E-01 1472 0.130E+00 0.181E-01 DAV: 2 -0.670623199209E+03 -0.97400E-03 -0.11396E-02 1632 0.191E-01 0.959E-02 DAV: 3 -0.670623139867E+03 0.59342E-04 -0.27509E-04 1792 0.345E-02 0.605E-02 DAV: 4 -0.670623129586E+03 0.10281E-04 -0.24934E-04 1600 0.309E-02 0.229E-02 DAV: 5 -0.670623128153E+03 0.14325E-05 -0.46273E-05 1664 0.151E-02 37 F= -.68026154E+03 E0= -.68026154E+03 d E =-.402337E-02 curvature: -4.94 expect dE=-0.468E-01 dE for cont linesearch -0.114E-04 trial: gam= 0.77950 g(F)= 0.947E-02 g(S)= 0.000E+00 ort = 0.529E-03 (trialstep = 0.282E+00) search vector abs. value= 0.840E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670623870674E+03 -0.74109E-03 -0.73096E-01 1408 0.160E+00 0.269E-01 DAV: 2 -0.670625420718E+03 -0.15500E-02 -0.18185E-02 1664 0.244E-01 0.132E-01 DAV: 3 -0.670625312809E+03 0.10791E-03 -0.47054E-04 1760 0.465E-02 0.760E-02 DAV: 4 -0.670625294854E+03 0.17955E-04 -0.27513E-04 1664 0.318E-02 0.281E-02 DAV: 5 -0.670625293526E+03 0.13279E-05 -0.57924E-05 1728 0.174E-02 38 F= -.68026348E+03 E0= -.68026348E+03 d E =-.194843E-02 trial-energy change: -0.001948 1 .order -0.001964 -0.002790 -0.001138 step: 0.4767(harm= 0.4767) dis= 0.00521 next Energy= -680.263892 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670625146227E+03 0.14863E-03 -0.34601E-01 1408 0.110E+00 0.187E-01 DAV: 2 -0.670625875729E+03 -0.72950E-03 -0.85511E-03 1632 0.167E-01 0.907E-02 DAV: 3 -0.670625825933E+03 0.49796E-04 -0.21752E-04 1760 0.315E-02 0.516E-02 DAV: 4 -0.670625817970E+03 0.79624E-05 -0.12272E-04 1632 0.214E-02 0.188E-02 DAV: 5 -0.670625817698E+03 0.27267E-06 -0.24344E-05 1440 0.117E-02 39 F= -.68026386E+03 E0= -.68026386E+03 d E =-.232139E-02 curvature: -2.03 expect dE=-0.127E-01 dE for cont linesearch -0.143E-06 trial: gam= 0.74348 g(F)= 0.625E-02 g(S)= 0.000E+00 ort =-0.770E-04 (trialstep = 0.321E+00) search vector abs. value= 0.526E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670625857654E+03 -0.39683E-04 -0.66738E-01 1408 0.153E+00 0.230E-01 DAV: 2 -0.670627199475E+03 -0.13418E-02 -0.15177E-02 1536 0.222E-01 0.122E-01 DAV: 3 -0.670627120586E+03 0.78889E-04 -0.35198E-04 1824 0.388E-02 0.732E-02 DAV: 4 -0.670627102438E+03 0.18147E-04 -0.27895E-04 1632 0.338E-02 0.226E-02 DAV: 5 -0.670627102165E+03 0.27355E-06 -0.51121E-05 1728 0.151E-02 40 F= -.68026542E+03 E0= -.68026542E+03 d E =-.156136E-02 trial-energy change: -0.001561 1 .order -0.001564 -0.001989 -0.001140 step: 0.7525(harm= 0.7525) dis= 0.00680 next Energy= -680.266187 (dE=-0.233E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670625248202E+03 0.18542E-02 -0.12039E+00 1408 0.205E+00 0.311E-01 DAV: 2 -0.670627682399E+03 -0.24342E-02 -0.27555E-02 1600 0.299E-01 0.165E-01 DAV: 3 -0.670627538623E+03 0.14378E-03 -0.63808E-04 1856 0.525E-02 0.985E-02 DAV: 4 -0.670627504079E+03 0.34544E-04 -0.51546E-04 1632 0.459E-02 0.309E-02 DAV: 5 -0.670627502357E+03 0.17223E-05 -0.96018E-05 1792 0.205E-02 41 F= -.68026619E+03 E0= -.68026619E+03 d E =-.233143E-02 curvature: -3.19 expect dE=-0.288E-01 dE for cont linesearch -0.611E-07 trial: gam= 1.35333 g(F)= 0.902E-02 g(S)= 0.000E+00 ort = 0.317E-04 (trialstep = 0.203E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670627889245E+03 -0.38517E-03 -0.54959E-01 1472 0.137E+00 0.198E-01 DAV: 2 -0.670629001945E+03 -0.11127E-02 -0.12485E-02 1600 0.199E-01 0.871E-02 DAV: 3 -0.670628945763E+03 0.56181E-04 -0.27115E-04 1760 0.340E-02 0.522E-02 DAV: 4 -0.670628933524E+03 0.12239E-04 -0.19134E-04 1664 0.283E-02 0.191E-02 DAV: 5 -0.670628934391E+03 -0.86682E-06 -0.34518E-05 1664 0.124E-02 42 F= -.68026774E+03 E0= -.68026774E+03 d E =-.154753E-02 trial-energy change: -0.001548 1 .order -0.001547 -0.001843 -0.001251 step: 0.6325(harm= 0.6325) dis= 0.00791 next Energy= -680.269056 (dE=-0.287E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670625374199E+03 0.35593E-02 -0.24529E+00 1408 0.290E+00 0.416E-01 DAV: 2 -0.670630323667E+03 -0.49495E-02 -0.55368E-02 1600 0.419E-01 0.186E-01 DAV: 3 -0.670630049377E+03 0.27429E-03 -0.12106E-03 1728 0.713E-02 0.112E-01 DAV: 4 -0.670629966082E+03 0.83295E-04 -0.86095E-04 1664 0.600E-02 0.398E-02 DAV: 5 -0.670629967237E+03 -0.11553E-05 -0.15987E-04 1760 0.261E-02 0.213E-02 DAV: 6 -0.670629969142E+03 -0.19050E-05 -0.30931E-05 1600 0.102E-02 43 F= -.68026901E+03 E0= -.68026901E+03 d E =-.282029E-02 curvature: -3.68 expect dE=-0.228E-01 dE for cont linesearch -0.587E-05 trial: gam= 0.73448 g(F)= 0.620E-02 g(S)= 0.000E+00 ort =-0.410E-03 (trialstep = 0.289E+00) search vector abs. value= 0.625E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670630325013E+03 -0.35778E-03 -0.62415E-01 1408 0.146E+00 0.246E-01 DAV: 2 -0.670631641374E+03 -0.13164E-02 -0.14791E-02 1600 0.216E-01 0.125E-01 DAV: 3 -0.670631562065E+03 0.79309E-04 -0.34413E-04 1792 0.385E-02 0.744E-02 DAV: 4 -0.670631549543E+03 0.12522E-04 -0.26247E-04 1664 0.320E-02 0.236E-02 DAV: 5 -0.670631549139E+03 0.40380E-06 -0.49574E-05 1696 0.152E-02 44 F= -.68027027E+03 E0= -.68027027E+03 d E =-.125721E-02 trial-energy change: -0.001257 1 .order -0.001224 -0.001706 -0.000742 step: 0.5116(harm= 0.5116) dis= 0.00499 next Energy= -680.270519 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670631344325E+03 0.20522E-03 -0.36880E-01 1408 0.112E+00 0.190E-01 DAV: 2 -0.670632124200E+03 -0.77988E-03 -0.87792E-03 1632 0.166E-01 0.961E-02 DAV: 3 -0.670632074993E+03 0.49207E-04 -0.19521E-04 1792 0.295E-02 0.570E-02 DAV: 4 -0.670632068200E+03 0.67926E-05 -0.14952E-04 1664 0.239E-02 0.179E-02 DAV: 5 -0.670632068000E+03 0.20074E-06 -0.28824E-05 1664 0.120E-02 45 F= -.68027053E+03 E0= -.68027053E+03 d E =-.152580E-02 curvature: -2.71 expect dE=-0.146E-01 dE for cont linesearch -0.687E-06 trial: gam= 0.83719 g(F)= 0.538E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.334E+00) search vector abs. value= 0.489E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670632029597E+03 0.38603E-04 -0.63415E-01 1408 0.148E+00 0.255E-01 DAV: 2 -0.670633343684E+03 -0.13141E-02 -0.15204E-02 1632 0.219E-01 0.116E-01 DAV: 3 -0.670633256488E+03 0.87196E-04 -0.36705E-04 1792 0.402E-02 0.693E-02 DAV: 4 -0.670633243006E+03 0.13482E-04 -0.28289E-04 1664 0.330E-02 0.252E-02 DAV: 5 -0.670633241490E+03 0.15161E-05 -0.55260E-05 1664 0.163E-02 46 F= -.68027183E+03 E0= -.68027183E+03 d E =-.129515E-02 trial-energy change: -0.001295 1 .order -0.001304 -0.001759 -0.000849 step: 0.6448(harm= 0.6448) dis= 0.00539 next Energy= -680.272236 (dE=-0.170E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670632452922E+03 0.79008E-03 -0.55174E-01 1408 0.138E+00 0.240E-01 DAV: 2 -0.670633593077E+03 -0.11402E-02 -0.13191E-02 1600 0.204E-01 0.108E-01 DAV: 3 -0.670633520608E+03 0.72469E-04 -0.32656E-04 1856 0.379E-02 0.651E-02 DAV: 4 -0.670633509973E+03 0.10634E-04 -0.25717E-04 1568 0.317E-02 0.246E-02 DAV: 5 -0.670633508207E+03 0.17661E-05 -0.48940E-05 1632 0.154E-02 47 F= -.68027221E+03 E0= -.68027221E+03 d E =-.167323E-02 curvature: -2.99 expect dE=-0.178E-01 dE for cont linesearch -0.298E-07 trial: gam= 1.09139 g(F)= 0.595E-02 g(S)= 0.000E+00 ort =-0.221E-04 (trialstep = 0.302E+00) search vector abs. value= 0.642E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633122647E+03 0.38733E-03 -0.71564E-01 1408 0.157E+00 0.254E-01 DAV: 2 -0.670634589742E+03 -0.14671E-02 -0.17083E-02 1664 0.229E-01 0.112E-01 DAV: 3 -0.670634482497E+03 0.10725E-03 -0.40658E-04 1760 0.422E-02 0.684E-02 DAV: 4 -0.670634465580E+03 0.16917E-04 -0.40328E-04 1664 0.393E-02 0.272E-02 DAV: 5 -0.670634462489E+03 0.30903E-05 -0.72084E-05 1728 0.179E-02 48 F= -.68027359E+03 E0= -.68027359E+03 d E =-.137781E-02 trial-energy change: -0.001378 1 .order -0.001395 -0.001788 -0.001001 step: 0.6861(harm= 0.6861) dis= 0.00604 next Energy= -680.274241 (dE=-0.203E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670632365184E+03 0.21004E-02 -0.11609E+00 1408 0.200E+00 0.325E-01 DAV: 2 -0.670634749259E+03 -0.23841E-02 -0.27838E-02 1696 0.292E-01 0.143E-01 DAV: 3 -0.670634572267E+03 0.17699E-03 -0.66514E-04 1728 0.540E-02 0.874E-02 DAV: 4 -0.670634537726E+03 0.34541E-04 -0.66016E-04 1632 0.505E-02 0.348E-02 DAV: 5 -0.670634531944E+03 0.57820E-05 -0.11706E-04 1792 0.229E-02 0.180E-02 DAV: 6 -0.670634533104E+03 -0.11603E-05 -0.23894E-05 1600 0.856E-03 49 F= -.68027419E+03 E0= -.68027419E+03 d E =-.198295E-02 curvature: -3.72 expect dE=-0.193E-01 dE for cont linesearch -0.198E-05 trial: gam= 0.88009 g(F)= 0.519E-02 g(S)= 0.000E+00 ort =-0.185E-03 (trialstep = 0.379E+00) search vector abs. value= 0.546E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633699320E+03 0.83262E-03 -0.94881E-01 1408 0.180E+00 0.298E-01 DAV: 2 -0.670635700498E+03 -0.20012E-02 -0.23369E-02 1632 0.270E-01 0.156E-01 DAV: 3 -0.670635563567E+03 0.13693E-03 -0.55588E-04 1792 0.501E-02 0.903E-02 DAV: 4 -0.670635543625E+03 0.19941E-04 -0.42973E-04 1664 0.396E-02 0.322E-02 DAV: 5 -0.670635542841E+03 0.78392E-06 -0.84219E-05 1760 0.198E-02 50 F= -.68027538E+03 E0= -.68027538E+03 d E =-.119142E-02 trial-energy change: -0.001191 1 .order -0.001174 -0.001903 -0.000445 step: 0.4941(harm= 0.4941) dis= 0.00400 next Energy= -680.275433 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635376926E+03 0.16670E-03 -0.87766E-02 1568 0.547E-01 0.933E-02 DAV: 2 -0.670635563509E+03 -0.18658E-03 -0.21745E-03 1632 0.821E-02 0.477E-02 DAV: 3 -0.670635553162E+03 0.10347E-04 -0.49842E-05 1792 0.154E-02 0.271E-02 DAV: 4 -0.670635554850E+03 -0.16878E-05 -0.36966E-05 1600 0.117E-02 51 F= -.68027545E+03 E0= -.68027545E+03 d E =-.125814E-02 curvature: -2.68 expect dE=-0.109E-01 dE for cont linesearch -0.660E-05 trial: gam= 0.79540 g(F)= 0.407E-02 g(S)= 0.000E+00 ort =-0.366E-03 (trialstep = 0.402E+00) search vector abs. value= 0.380E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634808696E+03 0.74447E-03 -0.75304E-01 1408 0.160E+00 0.224E-01 DAV: 2 -0.670636344782E+03 -0.15361E-02 -0.17423E-02 1600 0.232E-01 0.111E-01 DAV: 3 -0.670636248833E+03 0.95949E-04 -0.37794E-04 1760 0.413E-02 0.662E-02 DAV: 4 -0.670636230645E+03 0.18188E-04 -0.29317E-04 1632 0.336E-02 0.250E-02 DAV: 5 -0.670636230332E+03 0.31301E-06 -0.56716E-05 1760 0.161E-02 52 F= -.68027665E+03 E0= -.68027665E+03 d E =-.120506E-02 trial-energy change: -0.001205 1 .order -0.001159 -0.001520 -0.000798 step: 0.6717(harm= 0.8457) dis= 0.00465 next Energy= -680.276936 (dE=-0.149E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635565759E+03 0.66489E-03 -0.33872E-01 1472 0.108E+00 0.152E-01 DAV: 2 -0.670636255125E+03 -0.68937E-03 -0.78210E-03 1568 0.155E-01 0.734E-02 DAV: 3 -0.670636214951E+03 0.40174E-04 -0.16617E-04 1760 0.274E-02 0.435E-02 DAV: 4 -0.670636209177E+03 0.57739E-05 -0.12409E-04 1600 0.220E-02 0.164E-02 DAV: 5 -0.670636209334E+03 -0.15718E-06 -0.23439E-05 1568 0.107E-02 53 F= -.68027699E+03 E0= -.68027699E+03 d E =-.153885E-02 curvature: -3.60 expect dE=-0.162E-01 dE for cont linesearch -0.306E-04 trial: gam= 0.95484 g(F)= 0.451E-02 g(S)= 0.000E+00 ort = 0.568E-03 (trialstep = 0.430E+00) search vector abs. value= 0.403E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634944631E+03 0.12645E-02 -0.98269E-01 1408 0.185E+00 0.286E-01 DAV: 2 -0.670636870717E+03 -0.19261E-02 -0.22078E-02 1600 0.263E-01 0.136E-01 DAV: 3 -0.670636725147E+03 0.14557E-03 -0.50566E-04 1760 0.484E-02 0.832E-02 DAV: 4 -0.670636691319E+03 0.33829E-04 -0.49310E-04 1664 0.458E-02 0.280E-02 DAV: 5 -0.670636687520E+03 0.37986E-05 -0.91604E-05 1760 0.202E-02 54 F= -.68027835E+03 E0= -.68027835E+03 d E =-.136346E-02 trial-energy change: -0.001363 1 .order -0.001377 -0.002174 -0.000580 step: 0.5870(harm= 0.5870) dis= 0.00401 next Energy= -680.278471 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636225239E+03 0.46608E-03 -0.13019E-01 1472 0.673E-01 0.112E-01 DAV: 2 -0.670636487313E+03 -0.26207E-03 -0.30198E-03 1664 0.968E-02 0.489E-02 DAV: 3 -0.670636466454E+03 0.20859E-04 -0.68767E-05 1728 0.187E-02 0.286E-02 DAV: 4 -0.670636465262E+03 0.11917E-05 -0.59279E-05 1568 0.156E-02 55 F= -.68027845E+03 E0= -.68027845E+03 d E =-.146216E-02 curvature: -2.34 expect dE=-0.735E-02 dE for cont linesearch -0.118E-04 trial: gam= 0.92874 g(F)= 0.314E-02 g(S)= 0.000E+00 ort =-0.451E-03 (trialstep = 0.462E+00) search vector abs. value= 0.370E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634960083E+03 0.15064E-02 -0.95016E-01 1408 0.181E+00 0.297E-01 DAV: 2 -0.670636932422E+03 -0.19723E-02 -0.22231E-02 1600 0.262E-01 0.137E-01 DAV: 3 -0.670636804747E+03 0.12768E-03 -0.51764E-04 1760 0.498E-02 0.774E-02 DAV: 4 -0.670636789979E+03 0.14767E-04 -0.40818E-04 1664 0.406E-02 0.297E-02 DAV: 5 -0.670636787132E+03 0.28472E-05 -0.79067E-05 1792 0.187E-02 56 F= -.68027929E+03 E0= -.68027929E+03 d E =-.836477E-03 trial-energy change: -0.000836 1 .order -0.000757 -0.001257 -0.000256 step: 0.5377(harm= 0.5799) dis= 0.00372 next Energy= -680.279308 (dE=-0.858E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636677191E+03 0.11279E-03 -0.25424E-02 1600 0.297E-01 0.514E-02 DAV: 2 -0.670636731158E+03 -0.53966E-04 -0.59961E-04 1600 0.429E-02 0.227E-02 DAV: 3 -0.670636728756E+03 0.24013E-05 -0.11263E-05 1312 0.840E-03 57 F= -.68027931E+03 E0= -.68027931E+03 d E =-.862428E-03 curvature: -3.44 expect dE=-0.124E-01 dE for cont linesearch -0.922E-06 trial: gam= 0.94960 g(F)= 0.360E-02 g(S)= 0.000E+00 ort = 0.996E-04 (trialstep = 0.475E+00) search vector abs. value= 0.372E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635433265E+03 0.12979E-02 -0.96526E-01 1408 0.183E+00 0.260E-01 DAV: 2 -0.670637417060E+03 -0.19838E-02 -0.23108E-02 1600 0.266E-01 0.142E-01 DAV: 3 -0.670637290404E+03 0.12666E-03 -0.53316E-04 1760 0.489E-02 0.860E-02 DAV: 4 -0.670637269273E+03 0.21131E-04 -0.41941E-04 1664 0.399E-02 0.341E-02 DAV: 5 -0.670637268190E+03 0.10827E-05 -0.85501E-05 1824 0.200E-02 58 F= -.68028046E+03 E0= -.68028046E+03 d E =-.115107E-02 trial-energy change: -0.001151 1 .order -0.001155 -0.001755 -0.000556 step: 0.6954(harm= 0.6954) dis= 0.00510 next Energy= -680.280597 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636704069E+03 0.56520E-03 -0.20750E-01 1472 0.848E-01 0.123E-01 DAV: 2 -0.670637134814E+03 -0.43075E-03 -0.49770E-03 1568 0.123E-01 0.653E-02 DAV: 3 -0.670637110512E+03 0.24302E-04 -0.11336E-04 1760 0.228E-02 0.391E-02 DAV: 4 -0.670637109033E+03 0.14791E-05 -0.91158E-05 1504 0.187E-02 59 F= -.68028059E+03 E0= -.68028059E+03 d E =-.127508E-02 curvature: -3.50 expect dE=-0.156E-01 dE for cont linesearch -0.186E-04 trial: gam= 1.33934 g(F)= 0.446E-02 g(S)= 0.000E+00 ort =-0.444E-03 (trialstep = 0.276E+00) search vector abs. value= 0.700E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636156124E+03 0.95439E-03 -0.64437E-01 1408 0.150E+00 0.233E-01 DAV: 2 -0.670637491563E+03 -0.13354E-02 -0.15565E-02 1632 0.218E-01 0.116E-01 DAV: 3 -0.670637394205E+03 0.97358E-04 -0.38384E-04 1760 0.419E-02 0.692E-02 DAV: 4 -0.670637384160E+03 0.10045E-04 -0.36673E-04 1568 0.372E-02 0.290E-02 DAV: 5 -0.670637381110E+03 0.30506E-05 -0.70010E-05 1760 0.179E-02 60 F= -.68028157E+03 E0= -.68028157E+03 d E =-.981479E-03 trial-energy change: -0.000981 1 .order -0.000909 -0.001066 -0.000753 step: 0.4727(harm= 0.9390) dis= 0.00481 next Energy= -680.281864 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636650267E+03 0.73389E-03 -0.32689E-01 1408 0.107E+00 0.166E-01 DAV: 2 -0.670637328058E+03 -0.67779E-03 -0.78452E-03 1568 0.155E-01 0.802E-02 DAV: 3 -0.670637284514E+03 0.43544E-04 -0.19068E-04 1792 0.294E-02 0.488E-02 DAV: 4 -0.670637281604E+03 0.29098E-05 -0.18844E-04 1664 0.269E-02 0.205E-02 DAV: 5 -0.670637279619E+03 0.19853E-05 -0.36522E-05 1664 0.129E-02 61 F= -.68028197E+03 E0= -.68028197E+03 d E =-.138542E-02 curvature: -4.30 expect dE=-0.128E-01 dE for cont linesearch -0.130E-03 ZBRENT: increasing intervall opt : 0.8664 next Energy= -680.282042 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633813202E+03 0.34684E-02 -0.13094E+00 1408 0.213E+00 0.332E-01 DAV: 2 -0.670636527074E+03 -0.27139E-02 -0.31322E-02 1600 0.309E-01 0.159E-01 DAV: 3 -0.670636342827E+03 0.18425E-03 -0.77499E-04 1792 0.590E-02 0.952E-02 DAV: 4 -0.670636315753E+03 0.27074E-04 -0.72887E-04 1600 0.529E-02 0.399E-02 DAV: 5 -0.670636307759E+03 0.79938E-05 -0.14021E-04 1824 0.250E-02 0.185E-02 DAV: 6 -0.670636310726E+03 -0.29673E-05 -0.29385E-05 1568 0.941E-03 62 F= -.68028201E+03 E0= -.68028201E+03 d E =-.142512E-02 curvature: -2.29 expect dE=-0.194E-01 dE for cont linesearch -0.627E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6743 next Energy= -680.282146 (dE=-0.156E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636330195E+03 -0.22436E-04 -0.31120E-01 1408 0.104E+00 0.158E-01 DAV: 2 -0.670636962751E+03 -0.63256E-03 -0.74045E-03 1664 0.151E-01 0.787E-02 DAV: 3 -0.670636918348E+03 0.44402E-04 -0.17876E-04 1728 0.284E-02 0.475E-02 DAV: 4 -0.670636913952E+03 0.43959E-05 -0.16923E-04 1600 0.255E-02 0.192E-02 DAV: 5 -0.670636912903E+03 0.10494E-05 -0.30543E-05 1600 0.120E-02 63 F= -.68028212E+03 E0= -.68028212E+03 d E =-.153552E-02 curvature: -4.86 expect dE=-0.243E-01 dE for cont linesearch -0.119E-06 trial: gam= 1.07684 g(F)= 0.501E-02 g(S)= 0.000E+00 ort = 0.414E-04 (trialstep = 0.288E+00) search vector abs. value= 0.862E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635618021E+03 0.12959E-02 -0.90486E-01 1408 0.177E+00 0.258E-01 DAV: 2 -0.670637453978E+03 -0.18360E-02 -0.21299E-02 1600 0.255E-01 0.123E-01 DAV: 3 -0.670637328529E+03 0.12545E-03 -0.49531E-04 1728 0.472E-02 0.743E-02 DAV: 4 -0.670637302842E+03 0.25687E-04 -0.49221E-04 1664 0.442E-02 0.307E-02 DAV: 5 -0.670637298619E+03 0.42232E-05 -0.87584E-05 1792 0.195E-02 64 F= -.68028315E+03 E0= -.68028315E+03 d E =-.103117E-02 trial-energy change: -0.001031 1 .order -0.001032 -0.001458 -0.000607 step: 0.4941(harm= 0.4941) dis= 0.00552 next Energy= -680.283372 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636165078E+03 0.11378E-02 -0.45882E-01 1408 0.126E+00 0.188E-01 DAV: 2 -0.670637114428E+03 -0.94935E-03 -0.10992E-02 1600 0.183E-01 0.875E-02 DAV: 3 -0.670637048669E+03 0.65759E-04 -0.24708E-04 1696 0.343E-02 0.529E-02 DAV: 4 -0.670637041582E+03 0.70869E-05 -0.24931E-04 1664 0.311E-02 0.222E-02 DAV: 5 -0.670637039177E+03 0.24045E-05 -0.46178E-05 1632 0.146E-02 65 F= -.68028335E+03 E0= -.68028335E+03 d E =-.122956E-02 curvature: -4.22 expect dE=-0.147E-01 dE for cont linesearch -0.386E-06 trial: gam= 0.73488 g(F)= 0.348E-02 g(S)= 0.000E+00 ort =-0.889E-04 (trialstep = 0.330E+00) search vector abs. value= 0.499E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635998641E+03 0.10429E-02 -0.64579E-01 1408 0.149E+00 0.216E-01 DAV: 2 -0.670637357504E+03 -0.13589E-02 -0.15355E-02 1568 0.216E-01 0.117E-01 DAV: 3 -0.670637283929E+03 0.73575E-04 -0.34686E-04 1760 0.397E-02 0.724E-02 DAV: 4 -0.670637275665E+03 0.82632E-05 -0.34783E-04 1632 0.368E-02 0.282E-02 DAV: 5 -0.670637271685E+03 0.39803E-05 -0.65337E-05 1760 0.169E-02 66 F= -.68028424E+03 E0= -.68028424E+03 d E =-.882584E-03 trial-energy change: -0.000883 1 .order -0.000887 -0.001124 -0.000650 step: 0.7816(harm= 0.7816) dis= 0.00669 next Energy= -680.284686 (dE=-0.133E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634428923E+03 0.28467E-02 -0.12137E+00 1408 0.205E+00 0.296E-01 DAV: 2 -0.670636986572E+03 -0.25576E-02 -0.28863E-02 1568 0.297E-01 0.160E-01 DAV: 3 -0.670636846308E+03 0.14026E-03 -0.65099E-04 1760 0.543E-02 0.992E-02 DAV: 4 -0.670636827044E+03 0.19264E-04 -0.64910E-04 1632 0.501E-02 0.387E-02 DAV: 5 -0.670636819164E+03 0.78796E-05 -0.12375E-04 1920 0.231E-02 0.182E-02 DAV: 6 -0.670636822175E+03 -0.30109E-05 -0.27653E-05 1472 0.908E-03 67 F= -.68028467E+03 E0= -.68028467E+03 d E =-.132005E-02 curvature: -5.72 expect dE=-0.317E-01 dE for cont linesearch -0.424E-05 trial: gam= 1.53554 g(F)= 0.555E-02 g(S)= 0.000E+00 ort =-0.192E-03 (trialstep = 0.171E+00) search vector abs. value= 0.123E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635984707E+03 0.83446E-03 -0.42901E-01 1408 0.121E+00 0.171E-01 DAV: 2 -0.670636885840E+03 -0.90113E-03 -0.10039E-02 1632 0.174E-01 0.849E-02 DAV: 3 -0.670636834183E+03 0.51658E-04 -0.20449E-04 1792 0.308E-02 0.505E-02 DAV: 4 -0.670636827332E+03 0.68510E-05 -0.17996E-04 1600 0.268E-02 0.197E-02 DAV: 5 -0.670636826660E+03 0.67113E-06 -0.34450E-05 1600 0.127E-02 68 F= -.68028547E+03 E0= -.68028547E+03 d E =-.798450E-03 trial-energy change: -0.000798 1 .order -0.000781 -0.000897 -0.000665 step: 0.6601(harm= 0.6601) dis= 0.00895 next Energy= -680.286406 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670628370924E+03 0.84564E-02 -0.35015E+00 1408 0.346E+00 0.489E-01 DAV: 2 -0.670635710761E+03 -0.73398E-02 -0.81735E-02 1600 0.497E-01 0.245E-01 DAV: 3 -0.670635282476E+03 0.42828E-03 -0.17568E-03 1760 0.891E-02 0.145E-01 DAV: 4 -0.670635187371E+03 0.95106E-04 -0.15785E-03 1632 0.797E-02 0.584E-02 DAV: 5 -0.670635171516E+03 0.15854E-04 -0.29896E-04 1856 0.362E-02 0.288E-02 DAV: 6 -0.670635176472E+03 -0.49555E-05 -0.67727E-05 1536 0.146E-02 69 F= -.68028609E+03 E0= -.68028609E+03 d E =-.141460E-02 curvature: -7.71 expect dE=-0.578E-01 dE for cont linesearch -0.186E-03 ZBRENT: interpolating opt : 0.5102 next Energy= -680.286216 (dE=-0.154E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635318406E+03 -0.14689E-03 -0.32767E-01 1408 0.106E+00 0.147E-01 DAV: 2 -0.670635995430E+03 -0.67702E-03 -0.75800E-03 1632 0.152E-01 0.756E-02 DAV: 3 -0.670635957896E+03 0.37534E-04 -0.16079E-04 1728 0.273E-02 0.449E-02 DAV: 4 -0.670635957635E+03 0.26092E-06 -0.14434E-04 1600 0.239E-02 0.174E-02 DAV: 5 -0.670635958586E+03 -0.95089E-06 -0.25731E-05 1536 0.111E-02 70 F= -.68028618E+03 E0= -.68028618E+03 d E =-.150316E-02 curvature: -5.35 expect dE=-0.230E-01 dE for cont linesearch -0.361E-05 trial: gam= 0.72893 g(F)= 0.431E-02 g(S)= 0.000E+00 ort = 0.288E-03 (trialstep = 0.239E+00) search vector abs. value= 0.699E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634946427E+03 0.10112E-02 -0.51195E-01 1408 0.132E+00 0.173E-01 DAV: 2 -0.670635982970E+03 -0.10365E-02 -0.11767E-02 1600 0.190E-01 0.104E-01 DAV: 3 -0.670635919089E+03 0.63880E-04 -0.25967E-04 1792 0.336E-02 0.670E-02 DAV: 4 -0.670635903348E+03 0.15741E-04 -0.34060E-04 1664 0.382E-02 0.244E-02 DAV: 5 -0.670635900606E+03 0.27424E-05 -0.60670E-05 1632 0.159E-02 71 F= -.68028703E+03 E0= -.68028703E+03 d E =-.855707E-03 trial-energy change: -0.000856 1 .order -0.000844 -0.001079 -0.000609 step: 0.5485(harm= 0.5485) dis= 0.00556 next Energy= -680.287416 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633466251E+03 0.24371E-02 -0.85961E-01 1408 0.172E+00 0.229E-01 DAV: 2 -0.670635238326E+03 -0.17721E-02 -0.20145E-02 1632 0.247E-01 0.136E-01 DAV: 3 -0.670635132699E+03 0.10563E-03 -0.44660E-04 1792 0.448E-02 0.865E-02 DAV: 4 -0.670635108966E+03 0.23732E-04 -0.60065E-04 1664 0.503E-02 0.331E-02 DAV: 5 -0.670635102120E+03 0.68462E-05 -0.10578E-04 1664 0.211E-02 0.214E-02 DAV: 6 -0.670635100841E+03 0.12792E-05 -0.38207E-05 1536 0.106E-02 72 F= -.68028741E+03 E0= -.68028741E+03 d E =-.123874E-02 curvature: -4.24 expect dE=-0.107E-01 dE for cont linesearch -0.256E-05 trial: gam= 0.66938 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.205E-03 (trialstep = 0.301E+00) search vector abs. value= 0.336E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634320259E+03 0.78186E-03 -0.35782E-01 1408 0.111E+00 0.167E-01 DAV: 2 -0.670635085584E+03 -0.76532E-03 -0.89256E-03 1600 0.166E-01 0.902E-02 DAV: 3 -0.670635041641E+03 0.43943E-04 -0.20424E-04 1824 0.312E-02 0.544E-02 DAV: 4 -0.670635038260E+03 0.33812E-05 -0.19149E-04 1664 0.278E-02 0.208E-02 DAV: 5 -0.670635037242E+03 0.10176E-05 -0.33878E-05 1600 0.130E-02 73 F= -.68028793E+03 E0= -.68028793E+03 d E =-.519631E-03 trial-energy change: -0.000520 1 .order -0.000506 -0.000717 -0.000294 step: 0.5099(harm= 0.5099) dis= 0.00357 next Energy= -680.288023 (dE=-0.608E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634369487E+03 0.66877E-03 -0.17216E-01 1472 0.767E-01 0.117E-01 DAV: 2 -0.670634737268E+03 -0.36778E-03 -0.42967E-03 1632 0.115E-01 0.627E-02 DAV: 3 -0.670634716339E+03 0.20929E-04 -0.97864E-05 1824 0.219E-02 0.376E-02 DAV: 4 -0.670634716232E+03 0.10694E-06 -0.93123E-05 1600 0.193E-02 74 F= -.68028802E+03 E0= -.68028802E+03 d E =-.603795E-03 curvature: -3.59 expect dE=-0.836E-02 dE for cont linesearch -0.384E-04 ZBRENT: interpolating opt : 0.4305 next Energy= -680.288042 (dE=-0.628E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634819260E+03 -0.10292E-03 -0.24622E-02 1632 0.291E-01 0.394E-02 DAV: 2 -0.670634871726E+03 -0.52466E-04 -0.57381E-04 1632 0.422E-02 0.214E-02 DAV: 3 -0.670634869566E+03 0.21605E-05 -0.88969E-06 1152 0.684E-03 75 F= -.68028802E+03 E0= -.68028802E+03 d E =-.603289E-03 curvature: -2.23 expect dE=-0.377E-02 dE for cont linesearch -0.314E-05 trial: gam= 0.55354 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.327E+00) search vector abs. value= 0.122E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634731486E+03 0.14024E-03 -0.15119E-01 1408 0.731E-01 0.130E-01 DAV: 2 -0.670635068539E+03 -0.33705E-03 -0.40089E-03 1600 0.113E-01 0.642E-02 DAV: 3 -0.670635044493E+03 0.24045E-04 -0.10439E-04 1760 0.224E-02 0.370E-02 DAV: 4 -0.670635042655E+03 0.18381E-05 -0.79246E-05 1568 0.176E-02 76 F= -.68028846E+03 E0= -.68028846E+03 d E =-.442404E-03 trial-energy change: -0.000442 1 .order -0.000408 -0.000593 -0.000223 step: 0.5238(harm= 0.5238) dis= 0.00226 next Energy= -680.288494 (dE=-0.476E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634885397E+03 0.15910E-03 -0.54994E-02 1472 0.440E-01 0.822E-02 DAV: 2 -0.670635005307E+03 -0.11991E-03 -0.14978E-03 1632 0.690E-02 0.419E-02 DAV: 3 -0.670634996321E+03 0.89867E-05 -0.44228E-05 1728 0.149E-02 77 F= -.68028858E+03 E0= -.68028858E+03 d E =-.558235E-03 curvature: -1.76 expect dE=-0.204E-02 dE for cont linesearch -0.120E-04 ZBRENT: increasing intervall opt : 0.9180 next Energy= -680.288534 (dE=-0.516E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634161510E+03 0.84380E-03 -0.21717E-01 1408 0.876E-01 0.160E-01 DAV: 2 -0.670634604747E+03 -0.44324E-03 -0.55452E-03 1632 0.134E-01 0.793E-02 DAV: 3 -0.670634578283E+03 0.26464E-04 -0.16765E-04 1792 0.273E-02 0.457E-02 DAV: 4 -0.670634576349E+03 0.19335E-05 -0.10968E-04 1504 0.212E-02 0.182E-02 DAV: 5 -0.670634575602E+03 0.74707E-06 -0.17993E-05 1312 0.104E-02 78 F= -.68028848E+03 E0= -.68028848E+03 d E =-.461093E-03 curvature: 6.15 expect dE= 0.271E-01 dE for cont linesearch 0.335E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6268 next Energy= -680.288591 (dE=-0.573E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634696031E+03 -0.11968E-03 -0.11950E-01 1408 0.650E-01 0.115E-01 DAV: 2 -0.670634948034E+03 -0.25200E-03 -0.31013E-03 1632 0.999E-02 0.569E-02 DAV: 3 -0.670634931479E+03 0.16556E-04 -0.85568E-05 1760 0.198E-02 0.332E-02 DAV: 4 -0.670634930856E+03 0.62260E-06 -0.59594E-05 1600 0.155E-02 79 F= -.68028860E+03 E0= -.68028860E+03 d E =-.577436E-03 curvature: -0.27 expect dE=-0.486E-03 dE for cont linesearch -0.893E-06 trial: gam= 1.16028 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.200E-03 (trialstep = 0.253E+00) search vector abs. value= 0.187E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634801745E+03 0.12973E-03 -0.14326E-01 1408 0.712E-01 0.112E-01 DAV: 2 -0.670635102120E+03 -0.30038E-03 -0.34934E-03 1632 0.105E-01 0.573E-02 DAV: 3 -0.670635082336E+03 0.19784E-04 -0.83630E-05 1728 0.195E-02 0.363E-02 DAV: 4 -0.670635079461E+03 0.28752E-05 -0.95873E-05 1664 0.204E-02 80 F= -.68028896E+03 E0= -.68028896E+03 d E =-.359816E-03 trial-energy change: -0.000360 1 .order -0.000344 -0.000508 -0.000179 step: 0.3901(harm= 0.3901) dis= 0.00210 next Energy= -680.288988 (dE=-0.392E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634993217E+03 0.89119E-04 -0.42838E-02 1536 0.388E-01 0.678E-02 DAV: 2 -0.670635083561E+03 -0.90344E-04 -0.11495E-03 1632 0.599E-02 0.345E-02 DAV: 3 -0.670635076426E+03 0.71353E-05 -0.32155E-05 1632 0.128E-02 81 F= -.68028907E+03 E0= -.68028907E+03 d E =-.471385E-03 curvature: -1.81 expect dE=-0.189E-02 dE for cont linesearch -0.403E-04 ZBRENT: increasing intervall opt : 0.6649 next Energy= -680.289227 (dE=-0.631E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634601966E+03 0.48160E-03 -0.16805E-01 1408 0.771E-01 0.129E-01 DAV: 2 -0.670634934604E+03 -0.33264E-03 -0.40741E-03 1600 0.114E-01 0.659E-02 DAV: 3 -0.670634912434E+03 0.22170E-04 -0.10948E-04 1792 0.221E-02 0.410E-02 DAV: 4 -0.670634910599E+03 0.18349E-05 -0.10853E-04 1664 0.218E-02 0.147E-02 DAV: 5 -0.670634909493E+03 0.11055E-05 -0.18121E-05 1440 0.977E-03 82 F= -.68028913E+03 E0= -.68028913E+03 d E =-.533293E-03 curvature: -7.18 expect dE=-0.159E-01 dE for cont linesearch -0.167E-04 trial: gam= 1.25530 g(F)= 0.222E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.201E+00) search vector abs. value= 0.312E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634721878E+03 0.18872E-03 -0.13924E-01 1408 0.695E-01 0.100E-01 DAV: 2 -0.670635028556E+03 -0.30668E-03 -0.35500E-03 1632 0.105E-01 0.481E-02 DAV: 3 -0.670635012049E+03 0.16506E-04 -0.82103E-05 1728 0.200E-02 0.298E-02 DAV: 4 -0.670635012489E+03 -0.43965E-06 -0.74288E-05 1600 0.172E-02 83 F= -.68028946E+03 E0= -.68028946E+03 d E =-.330199E-03 trial-energy change: -0.000330 1 .order -0.000292 -0.000393 -0.000190 step: 0.3897(harm= 0.3897) dis= 0.00269 next Energy= -680.289510 (dE=-0.381E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634733983E+03 0.27807E-03 -0.12281E-01 1408 0.652E-01 0.970E-02 DAV: 2 -0.670635001480E+03 -0.26750E-03 -0.31676E-03 1664 0.989E-02 0.480E-02 DAV: 3 -0.670634984717E+03 0.16764E-04 -0.78111E-05 1760 0.197E-02 0.293E-02 DAV: 4 -0.670634985565E+03 -0.84843E-06 -0.67952E-05 1600 0.163E-02 84 F= -.68028964E+03 E0= -.68028964E+03 d E =-.515928E-03 curvature: -3.10 expect dE=-0.534E-02 dE for cont linesearch -0.116E-04 trial: gam= 0.29114 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.342E-03 (trialstep = 0.239E+00) search vector abs. value= 0.456E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635085148E+03 -0.10043E-03 -0.37366E-02 1536 0.366E-01 0.941E-02 DAV: 2 -0.670635165045E+03 -0.79897E-04 -0.10567E-03 1664 0.591E-02 0.558E-02 DAV: 3 -0.670635156835E+03 0.82102E-05 -0.35249E-05 1632 0.132E-02 85 F= -.68028999E+03 E0= -.68028999E+03 d E =-.343536E-03 trial-energy change: -0.000344 1 .order -0.000333 -0.000435 -0.000231 step: 0.5105(harm= 0.5105) dis= 0.00114 next Energy= -680.290109 (dE=-0.465E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635001018E+03 0.16403E-03 -0.47398E-02 1600 0.412E-01 0.111E-01 DAV: 2 -0.670635088225E+03 -0.87207E-04 -0.12498E-03 1696 0.653E-02 0.665E-02 DAV: 3 -0.670635078800E+03 0.94244E-05 -0.49593E-05 1664 0.149E-02 86 F= -.68029011E+03 E0= -.68029011E+03 d E =-.461476E-03 curvature: -0.64 expect dE=-0.624E-03 dE for cont linesearch -0.148E-05 trial: gam= 0.77881 g(F)= 0.976E-03 g(S)= 0.000E+00 ort =-0.103E-03 (trialstep = 0.293E+00) search vector abs. value= 0.358E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635073704E+03 0.14521E-04 -0.41767E-02 1600 0.389E-01 0.810E-02 DAV: 2 -0.670635146951E+03 -0.73247E-04 -0.96843E-04 1696 0.575E-02 0.443E-02 DAV: 3 -0.670635142222E+03 0.47290E-05 -0.32183E-05 1664 0.116E-02 87 F= -.68029032E+03 E0= -.68029032E+03 d E =-.215755E-03 trial-energy change: -0.000216 1 .order -0.000208 -0.000263 -0.000154 step: 0.7061(harm= 0.7061) dis= 0.00147 next Energy= -680.290423 (dE=-0.316E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634899273E+03 0.24768E-03 -0.82861E-02 1472 0.547E-01 0.111E-01 DAV: 2 -0.670635046442E+03 -0.14717E-03 -0.19173E-03 1728 0.807E-02 0.601E-02 DAV: 3 -0.670635035511E+03 0.10930E-04 -0.62023E-05 1728 0.160E-02 0.345E-02 DAV: 4 -0.670635034110E+03 0.14013E-05 -0.41288E-05 1536 0.139E-02 88 F= -.68029043E+03 E0= -.68029043E+03 d E =-.322375E-03 curvature: -1.41 expect dE=-0.198E-02 dE for cont linesearch -0.576E-05 trial: gam= 1.16663 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.224E+00) search vector abs. value= 0.600E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635227692E+03 -0.19218E-03 -0.34393E-02 1536 0.351E-01 0.662E-02 DAV: 2 -0.670635300300E+03 -0.72608E-04 -0.88556E-04 1664 0.541E-02 0.369E-02 DAV: 3 -0.670635295716E+03 0.45842E-05 -0.24606E-05 1536 0.111E-02 89 F= -.68029067E+03 E0= -.68029067E+03 d E =-.244371E-03 trial-energy change: -0.000244 1 .order -0.000232 -0.000283 -0.000182 step: 0.6249(harm= 0.6249) dis= 0.00171 next Energy= -680.290823 (dE=-0.394E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635254251E+03 0.46050E-04 -0.10812E-01 1504 0.624E-01 0.122E-01 DAV: 2 -0.670635471786E+03 -0.21754E-03 -0.26433E-03 1664 0.935E-02 0.705E-02 DAV: 3 -0.670635458074E+03 0.13713E-04 -0.80033E-05 1728 0.188E-02 0.408E-02 DAV: 4 -0.670635456627E+03 0.14464E-05 -0.47386E-05 1600 0.151E-02 90 F= -.68029080E+03 E0= -.68029080E+03 d E =-.374550E-03 curvature: -1.48 expect dE=-0.213E-02 dE for cont linesearch -0.195E-04 ZBRENT: interpolating opt : 0.5219 next Energy= -680.290818 (dE=-0.389E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635438365E+03 0.19709E-04 -0.71414E-03 1600 0.161E-01 0.274E-02 DAV: 2 -0.670635453341E+03 -0.14976E-04 -0.17096E-04 1664 0.238E-02 0.160E-02 DAV: 3 -0.670635452390E+03 0.95135E-06 -0.27329E-06 1152 0.419E-03 91 F= -.68029081E+03 E0= -.68029081E+03 d E =-.378224E-03 curvature: -1.10 expect dE=-0.111E-02 dE for cont linesearch -0.139E-05 trial: gam= 0.63587 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.869E-04 (trialstep = 0.284E+00) search vector abs. value= 0.354E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635714515E+03 -0.26117E-03 -0.38471E-02 1472 0.373E-01 0.812E-02 DAV: 2 -0.670635797186E+03 -0.82671E-04 -0.10235E-03 1664 0.582E-02 0.463E-02 DAV: 3 -0.670635789669E+03 0.75173E-05 -0.29158E-05 1632 0.119E-02 92 F= -.68029105E+03 E0= -.68029105E+03 d E =-.239326E-03 trial-energy change: -0.000239 1 .order -0.000237 -0.000302 -0.000171 step: 0.6535(harm= 0.6535) dis= 0.00139 next Energy= -680.291155 (dE=-0.348E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635920969E+03 -0.12378E-03 -0.63924E-02 1408 0.480E-01 0.111E-01 DAV: 2 -0.670636042742E+03 -0.12177E-03 -0.16173E-03 1664 0.740E-02 0.643E-02 DAV: 3 -0.670636032109E+03 0.10633E-04 -0.56128E-05 1696 0.159E-02 0.351E-02 DAV: 4 -0.670636031026E+03 0.10826E-05 -0.33229E-05 1600 0.120E-02 93 F= -.68029116E+03 E0= -.68029116E+03 d E =-.353080E-03 curvature: -1.09 expect dE=-0.117E-02 dE for cont linesearch -0.117E-05 trial: gam= 1.20401 g(F)= 0.107E-02 g(S)= 0.000E+00 ort =-0.617E-04 (trialstep = 0.209E+00) search vector abs. value= 0.606E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636187805E+03 -0.15570E-03 -0.33975E-02 1568 0.348E-01 0.627E-02 DAV: 2 -0.670636258075E+03 -0.70270E-04 -0.87652E-04 1728 0.532E-02 0.243E-02 DAV: 3 -0.670636252864E+03 0.52113E-05 -0.21184E-05 1408 0.108E-02 94 F= -.68029136E+03 E0= -.68029136E+03 d E =-.198673E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000199 1 .order -0.000191 -0.000209 -0.000174 step: 0.8367(harm= 1.2365) dis= 0.00249 next Energy= -680.291778 (dE=-0.618E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636012731E+03 0.24534E-03 -0.30293E-01 1408 0.104E+00 0.186E-01 DAV: 2 -0.670636618045E+03 -0.60531E-03 -0.74255E-03 1664 0.155E-01 0.713E-02 DAV: 3 -0.670636576763E+03 0.41282E-04 -0.19553E-04 1792 0.301E-02 0.419E-02 DAV: 4 -0.670636569816E+03 0.69467E-05 -0.11331E-04 1664 0.221E-02 0.173E-02 DAV: 5 -0.670636569752E+03 0.64276E-07 -0.15832E-05 1216 0.107E-02 95 F= -.68029161E+03 E0= -.68029161E+03 d E =-.445793E-03 curvature: -3.18 expect dE=-0.498E-02 dE for cont linesearch -0.674E-06 trial: gam= 1.41649 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.359E-04 (trialstep = 0.149E+00) search vector abs. value= 0.136E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636616173E+03 -0.46357E-04 -0.36679E-02 1472 0.360E-01 0.726E-02 DAV: 2 -0.670636699268E+03 -0.83096E-04 -0.95395E-04 1600 0.544E-02 0.332E-02 DAV: 3 -0.670636694128E+03 0.51403E-05 -0.20471E-05 1472 0.108E-02 96 F= -.68029181E+03 E0= -.68029181E+03 d E =-.204513E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000205 1 .order -0.000200 -0.000226 -0.000175 step: 0.5956(harm= 0.6605) dis= 0.00273 next Energy= -680.292106 (dE=-0.500E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636074194E+03 0.62507E-03 -0.32869E-01 1408 0.108E+00 0.214E-01 DAV: 2 -0.670636788540E+03 -0.71435E-03 -0.84203E-03 1664 0.163E-01 0.101E-01 DAV: 3 -0.670636743544E+03 0.44996E-04 -0.20670E-04 1824 0.311E-02 0.606E-02 DAV: 4 -0.670636739915E+03 0.36290E-05 -0.18908E-04 1664 0.284E-02 0.215E-02 DAV: 5 -0.670636737690E+03 0.22250E-05 -0.32548E-05 1664 0.133E-02 97 F= -.68029209E+03 E0= -.68029209E+03 d E =-.488274E-03 curvature: -2.92 expect dE=-0.421E-02 dE for cont linesearch -0.256E-05 trial: gam= 0.81349 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.238E+00) search vector abs. value= 0.106E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636731772E+03 0.81434E-05 -0.74527E-02 1472 0.510E-01 0.823E-02 DAV: 2 -0.670636896745E+03 -0.16497E-03 -0.19344E-03 1664 0.780E-02 0.408E-02 DAV: 3 -0.670636887708E+03 0.90367E-05 -0.41828E-05 1760 0.148E-02 98 F= -.68029240E+03 E0= -.68029240E+03 d E =-.310735E-03 trial-energy change: -0.000311 1 .order -0.000309 -0.000364 -0.000254 step: 0.7920(harm= 0.7920) dis= 0.00317 next Energy= -680.292699 (dE=-0.605E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636051814E+03 0.84493E-03 -0.40079E-01 1408 0.118E+00 0.192E-01 DAV: 2 -0.670636891046E+03 -0.83923E-03 -0.99934E-03 1664 0.179E-01 0.971E-02 DAV: 3 -0.670636846200E+03 0.44846E-04 -0.24053E-04 1760 0.335E-02 0.581E-02 DAV: 4 -0.670636841355E+03 0.48450E-05 -0.18113E-04 1664 0.286E-02 0.235E-02 DAV: 5 -0.670636841142E+03 0.21303E-06 -0.29411E-05 1568 0.134E-02 99 F= -.68029273E+03 E0= -.68029273E+03 d E =-.637661E-03 curvature: -2.76 expect dE=-0.572E-02 dE for cont linesearch -0.277E-05 trial: gam= 1.49630 g(F)= 0.208E-02 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.142E+00) search vector abs. value= 0.262E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636858735E+03 -0.17380E-04 -0.65910E-02 1472 0.481E-01 0.782E-02 DAV: 2 -0.670637001441E+03 -0.14271E-03 -0.16607E-03 1600 0.722E-02 0.317E-02 DAV: 3 -0.670636995081E+03 0.63596E-05 -0.36036E-05 1664 0.137E-02 100 F= -.68029301E+03 E0= -.68029301E+03 d E =-.283162E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000283 1 .order -0.000278 -0.000316 -0.000240 step: 0.5667(harm= 0.5899) dis= 0.00351 next Energy= -680.293390 (dE=-0.658E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635905469E+03 0.10960E-02 -0.59289E-01 1408 0.144E+00 0.233E-01 DAV: 2 -0.670637129400E+03 -0.12239E-02 -0.14466E-02 1632 0.215E-01 0.977E-02 DAV: 3 -0.670637067211E+03 0.62189E-04 -0.35283E-04 1728 0.402E-02 0.592E-02 DAV: 4 -0.670637057171E+03 0.10039E-04 -0.26910E-04 1664 0.352E-02 0.249E-02 DAV: 5 -0.670637056097E+03 0.10742E-05 -0.41569E-05 1728 0.155E-02 101 F= -.68029346E+03 E0= -.68029346E+03 d E =-.731508E-03 curvature: -3.45 expect dE=-0.425E-02 dE for cont linesearch -0.223E-04 ZBRENT: extrapolating opt : 0.7030 next Energy= -680.293491 (dE=-0.760E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636827816E+03 0.22936E-03 -0.60983E-02 1536 0.462E-01 0.769E-02 DAV: 2 -0.670636960471E+03 -0.13266E-03 -0.15506E-03 1600 0.697E-02 0.310E-02 DAV: 3 -0.670636954429E+03 0.60424E-05 -0.34551E-05 1664 0.136E-02 102 F= -.68029349E+03 E0= -.68029349E+03 d E =-.753974E-03 curvature: -4.34 expect dE=-0.794E-02 dE for cont linesearch -0.246E-05 trial: gam= 0.95227 g(F)= 0.183E-02 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.254E+00) search vector abs. value= 0.254E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636658845E+03 0.30163E-03 -0.20157E-01 1408 0.836E-01 0.139E-01 DAV: 2 -0.670637077162E+03 -0.41832E-03 -0.48918E-03 1600 0.124E-01 0.722E-02 DAV: 3 -0.670637059348E+03 0.17814E-04 -0.12687E-04 1792 0.239E-02 0.429E-02 DAV: 4 -0.670637059749E+03 -0.40044E-06 -0.98738E-05 1632 0.217E-02 103 F= -.68029383E+03 E0= -.68029383E+03 d E =-.344970E-03 trial-energy change: -0.000345 1 .order -0.000276 -0.000435 -0.000116 step: 0.2910(harm= 0.3461) dis= 0.00179 next Energy= -680.293839 (dE=-0.354E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637045971E+03 0.13377E-04 -0.44577E-03 1568 0.124E-01 0.252E-02 DAV: 2 -0.670637056139E+03 -0.10168E-04 -0.13954E-04 1664 0.211E-02 0.140E-02 DAV: 3 -0.670637055794E+03 0.34591E-06 -0.36604E-06 1184 0.541E-03 104 F= -.68029386E+03 E0= -.68029386E+03 d E =-.375969E-03 curvature: -1.64 expect dE=-0.143E-02 dE for cont linesearch -0.406E-04 ZBRENT: increasing intervall opt : 0.3650 next Energy= -680.293945 (dE=-0.459E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637001142E+03 0.54997E-04 -0.17085E-02 1472 0.243E-01 0.412E-02 DAV: 2 -0.670637035682E+03 -0.34540E-04 -0.41534E-04 1664 0.364E-02 0.214E-02 DAV: 3 -0.670637034458E+03 0.12246E-05 -0.86431E-06 1248 0.682E-03 105 F= -.68029391E+03 E0= -.68029391E+03 d E =-.424546E-03 curvature: -3.38 expect dE=-0.311E-02 dE for cont linesearch -0.364E-04 ZBRENT: increasing intervall opt : 0.5132 next Energy= -680.293948 (dE=-0.462E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636794785E+03 0.24090E-03 -0.68406E-02 1408 0.487E-01 0.809E-02 DAV: 2 -0.670636936496E+03 -0.14171E-03 -0.16631E-03 1632 0.723E-02 0.422E-02 DAV: 3 -0.670636930100E+03 0.63961E-05 -0.39379E-05 1760 0.136E-02 106 F= -.68029395E+03 E0= -.68029395E+03 d E =-.460048E-03 curvature: -3.49 expect dE=-0.491E-02 dE for cont linesearch -0.202E-05 trial: gam= 0.70341 g(F)= 0.141E-02 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.306E+00) search vector abs. value= 0.138E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636835061E+03 0.10144E-03 -0.15918E-01 1408 0.737E-01 0.110E-01 DAV: 2 -0.670637158597E+03 -0.32354E-03 -0.37990E-03 1568 0.109E-01 0.497E-02 DAV: 3 -0.670637145077E+03 0.13520E-04 -0.86940E-05 1792 0.199E-02 0.304E-02 DAV: 4 -0.670637145125E+03 -0.47243E-07 -0.67070E-05 1600 0.173E-02 107 F= -.68029432E+03 E0= -.68029432E+03 d E =-.370612E-03 trial-energy change: -0.000371 1 .order -0.000320 -0.000404 -0.000235 step: 0.4260(harm= 0.7283) dis= 0.00193 next Energy= -680.294366 (dE=-0.420E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637148375E+03 -0.32973E-05 -0.25023E-02 1536 0.292E-01 0.466E-02 DAV: 2 -0.670637201626E+03 -0.53252E-04 -0.64973E-04 1664 0.448E-02 0.215E-02 DAV: 3 -0.670637198738E+03 0.28886E-05 -0.14786E-05 1312 0.940E-03 108 F= -.68029443E+03 E0= -.68029443E+03 d E =-.485448E-03 curvature: -1.85 expect dE=-0.197E-02 dE for cont linesearch -0.107E-03 ZBRENT: increasing intervall opt : 0.6665 next Energy= -680.294675 (dE=-0.729E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637065965E+03 0.13566E-03 -0.98463E-02 1408 0.580E-01 0.874E-02 DAV: 2 -0.670637266578E+03 -0.20061E-03 -0.23605E-03 1600 0.857E-02 0.392E-02 DAV: 3 -0.670637257775E+03 0.88028E-05 -0.52576E-05 1696 0.157E-02 109 F= -.68029461E+03 E0= -.68029461E+03 d E =-.666990E-03 curvature: -4.24 expect dE=-0.581E-02 dE for cont linesearch -0.902E-04 ZBRENT: increasing intervall opt : 1.1475 next Energy= -680.294705 (dE=-0.760E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636388049E+03 0.87853E-03 -0.39437E-01 1408 0.116E+00 0.174E-01 DAV: 2 -0.670637202480E+03 -0.81443E-03 -0.94596E-03 1600 0.171E-01 0.788E-02 DAV: 3 -0.670637162715E+03 0.39765E-04 -0.20879E-04 1696 0.314E-02 0.478E-02 DAV: 4 -0.670637160092E+03 0.26228E-05 -0.16663E-04 1664 0.269E-02 0.199E-02 DAV: 5 -0.670637160162E+03 -0.69660E-07 -0.27636E-05 1632 0.124E-02 110 F= -.68029476E+03 E0= -.68029476E+03 d E =-.814697E-03 curvature: -4.35 expect dE=-0.144E-01 dE for cont linesearch -0.104E-05 trial: gam= 2.32208 g(F)= 0.332E-02 g(S)= 0.000E+00 ort = 0.575E-04 (trialstep = 0.839E-01) search vector abs. value= 0.779E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637170965E+03 -0.10873E-04 -0.67518E-02 1408 0.478E-01 0.703E-02 DAV: 2 -0.670637316583E+03 -0.14562E-03 -0.16804E-03 1632 0.714E-02 0.337E-02 DAV: 3 -0.670637309888E+03 0.66950E-05 -0.34367E-05 1696 0.133E-02 111 F= -.68029502E+03 E0= -.68029502E+03 d E =-.264453E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000264 1 .order -0.000260 -0.000290 -0.000230 step: 0.3355(harm= 0.4072) dis= 0.00361 next Energy= -680.295464 (dE=-0.704E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636280727E+03 0.10359E-02 -0.60701E-01 1408 0.143E+00 0.209E-01 DAV: 2 -0.670637538844E+03 -0.12581E-02 -0.14685E-02 1600 0.212E-01 0.103E-01 DAV: 3 -0.670637478384E+03 0.60460E-04 -0.32911E-04 1696 0.389E-02 0.637E-02 DAV: 4 -0.670637470524E+03 0.78596E-05 -0.27484E-04 1664 0.346E-02 0.265E-02 DAV: 5 -0.670637469599E+03 0.92547E-06 -0.47509E-05 1728 0.159E-02 112 F= -.68029553E+03 E0= -.68029553E+03 d E =-.768128E-03 curvature: -4.36 expect dE=-0.470E-02 dE for cont linesearch -0.830E-04 ZBRENT: increasing intervall opt : 0.8388 next Energy= -680.295373 (dE=-0.612E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670631581886E+03 0.58886E-02 -0.24369E+00 1408 0.288E+00 0.413E-01 DAV: 2 -0.670636847337E+03 -0.52655E-02 -0.60220E-02 1600 0.428E-01 0.203E-01 DAV: 3 -0.670636571886E+03 0.27545E-03 -0.12701E-03 1792 0.782E-02 0.126E-01 DAV: 4 -0.670636525875E+03 0.46012E-04 -0.11709E-03 1664 0.705E-02 0.533E-02 DAV: 5 -0.670636514567E+03 0.11308E-04 -0.20666E-04 1760 0.329E-02 0.248E-02 DAV: 6 -0.670636521044E+03 -0.64771E-05 -0.58586E-05 1600 0.140E-02 113 F= -.68029527E+03 E0= -.68029527E+03 d E =-.506404E-03 curvature: 8.19 expect dE= 0.499E-01 dE for cont linesearch 0.691E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4976 next Energy= -680.295627 (dE=-0.867E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635125489E+03 0.13891E-02 -0.11191E+00 1408 0.195E+00 0.276E-01 DAV: 2 -0.670637503280E+03 -0.23778E-02 -0.27265E-02 1632 0.289E-01 0.138E-01 DAV: 3 -0.670637376286E+03 0.12699E-03 -0.58235E-04 1792 0.526E-02 0.850E-02 DAV: 4 -0.670637353989E+03 0.22297E-04 -0.52952E-04 1632 0.475E-02 0.357E-02 DAV: 5 -0.670637349777E+03 0.42126E-05 -0.90527E-05 1728 0.219E-02 114 F= -.68029563E+03 E0= -.68029563E+03 d E =-.869639E-03 curvature: -1.17 expect dE=-0.192E-02 dE for cont linesearch -0.106E-07 trial: gam= 0.49546 g(F)= 0.164E-02 g(S)= 0.000E+00 ort =-0.266E-04 (trialstep = 0.167E+00) search vector abs. value= 0.207E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670637241032E+03 0.11296E-03 -0.68792E-02 1536 0.481E-01 0.682E-02 DAV: 2 -0.670637386112E+03 -0.14508E-03 -0.16764E-03 1632 0.718E-02 0.371E-02 DAV: 3 -0.670637378029E+03 0.80829E-05 -0.34949E-05 1728 0.129E-02 115 F= -.68029587E+03 E0= -.68029587E+03 d E =-.242342E-03 trial-energy change: -0.000242 1 .order -0.000234 -0.000272 -0.000196 step: 0.5994(harm= 0.5994) dis= 0.00354 next Energy= -680.296118 (dE=-0.488E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636205629E+03 0.11805E-02 -0.45795E-01 1408 0.124E+00 0.183E-01 DAV: 2 -0.670637169654E+03 -0.96402E-03 -0.11181E-02 1600 0.185E-01 0.980E-02 DAV: 3 -0.670637124973E+03 0.44681E-04 -0.25536E-04 1760 0.347E-02 0.596E-02 DAV: 4 -0.670637121466E+03 0.35074E-05 -0.21305E-04 1664 0.307E-02 0.245E-02 DAV: 5 -0.670637120268E+03 0.11974E-05 -0.35635E-05 1664 0.140E-02 116 F= -.68029617E+03 E0= -.68029617E+03 d E =-.540635E-03 curvature: -3.81 expect dE=-0.712E-02 dE for cont linesearch -0.472E-05 trial: gam= 1.06424 g(F)= 0.187E-02 g(S)= 0.000E+00 ort = 0.160E-03 (trialstep = 0.204E+00) search vector abs. value= 0.257E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636812468E+03 0.30900E-03 -0.13235E-01 1408 0.667E-01 0.924E-02 DAV: 2 -0.670637089963E+03 -0.27749E-03 -0.32093E-03 1632 0.983E-02 0.445E-02 DAV: 3 -0.670637076087E+03 0.13877E-04 -0.66763E-05 1728 0.183E-02 0.279E-02 DAV: 4 -0.670637076530E+03 -0.44370E-06 -0.74426E-05 1664 0.180E-02 117 F= -.68029654E+03 E0= -.68029654E+03 d E =-.367939E-03 trial-energy change: -0.000368 1 .order -0.000330 -0.000416 -0.000243 step: 0.4920(harm= 0.4920) dis= 0.00333 next Energy= -680.296672 (dE=-0.501E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670636341337E+03 0.73475E-03 -0.26432E-01 1408 0.942E-01 0.133E-01 DAV: 2 -0.670636888641E+03 -0.54730E-03 -0.64630E-03 1632 0.140E-01 0.652E-02 DAV: 3 -0.670636859302E+03 0.29338E-04 -0.14652E-04 1760 0.267E-02 0.410E-02 DAV: 4 -0.670636857591E+03 0.17113E-05 -0.15693E-04 1664 0.261E-02 0.182E-02 DAV: 5 -0.670636856305E+03 0.12865E-05 -0.22732E-05 1600 0.113E-02 118 F= -.68029690E+03 E0= -.68029690E+03 d E =-.727583E-03 curvature: -3.11 expect dE=-0.350E-02 dE for cont linesearch -0.111E-03 ZBRENT: increasing intervall opt : 1.0675 next Energy= -680.297317 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633800449E+03 0.30571E-02 -0.10529E+00 1408 0.188E+00 0.258E-01 DAV: 2 -0.670636009270E+03 -0.22088E-02 -0.25395E-02 1632 0.277E-01 0.126E-01 DAV: 3 -0.670635892877E+03 0.11639E-03 -0.54146E-04 1760 0.509E-02 0.794E-02 DAV: 4 -0.670635874885E+03 0.17993E-04 -0.58574E-04 1664 0.505E-02 0.345E-02 DAV: 5 -0.670635868776E+03 0.61082E-05 -0.88914E-05 1696 0.219E-02 119 F= -.68029707E+03 E0= -.68029707E+03 d E =-.900705E-03 curvature: -11.70 expect dE=-0.501E-01 dE for cont linesearch -0.384E-04 trial: gam= 2.64505 g(F)= 0.428E-02 g(S)= 0.000E+00 ort =-0.291E-03 (trialstep = 0.531E-01) search vector abs. value= 0.183E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670635600303E+03 0.27458E-03 -0.63176E-02 1536 0.459E-01 0.672E-02 DAV: 2 -0.670635739803E+03 -0.13950E-03 -0.16033E-03 1600 0.689E-02 0.306E-02 DAV: 3 -0.670635734135E+03 0.56684E-05 -0.33592E-05 1664 0.137E-02 120 F= -.68029724E+03 E0= -.68029724E+03 d E =-.173051E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000173 1 .order -0.000170 -0.000186 -0.000153 step: 0.2123(harm= 0.2968) dis= 0.00389 next Energy= -680.297592 (dE=-0.521E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634094405E+03 0.16454E-02 -0.56873E-01 1408 0.138E+00 0.193E-01 DAV: 2 -0.670635261097E+03 -0.11667E-02 -0.13479E-02 1632 0.201E-01 0.913E-02 DAV: 3 -0.670635209357E+03 0.51740E-04 -0.29690E-04 1760 0.369E-02 0.565E-02 DAV: 4 -0.670635205567E+03 0.37900E-05 -0.25621E-04 1664 0.337E-02 0.239E-02 DAV: 5 -0.670635205039E+03 0.52840E-06 -0.40206E-05 1632 0.147E-02 121 F= -.68029764E+03 E0= -.68029764E+03 d E =-.567312E-03 curvature: -6.79 expect dE=-0.211E-01 dE for cont linesearch -0.139E-03 ZBRENT: increasing intervall opt : 0.5307 next Energy= -680.297954 (dE=-0.883E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670628948740E+03 0.62568E-02 -0.22832E+00 1408 0.276E+00 0.382E-01 DAV: 2 -0.670633829549E+03 -0.48808E-02 -0.55233E-02 1600 0.406E-01 0.181E-01 DAV: 3 -0.670633598057E+03 0.23149E-03 -0.11708E-03 1792 0.749E-02 0.112E-01 DAV: 4 -0.670633567428E+03 0.30630E-04 -0.11648E-03 1632 0.713E-02 0.501E-02 DAV: 5 -0.670633554961E+03 0.12467E-04 -0.18675E-04 1760 0.312E-02 0.259E-02 DAV: 6 -0.670633559682E+03 -0.47210E-05 -0.70360E-05 1568 0.157E-02 122 F= -.68029784E+03 E0= -.68029784E+03 d E =-.769663E-03 curvature: -15.35 expect dE=-0.709E-01 dE for cont linesearch -0.159E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3985 next Energy= -680.297932 (dE=-0.861E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633579869E+03 -0.24908E-04 -0.39226E-01 1408 0.114E+00 0.154E-01 DAV: 2 -0.670634396955E+03 -0.81709E-03 -0.93508E-03 1632 0.168E-01 0.759E-02 DAV: 3 -0.670634355072E+03 0.41883E-04 -0.19574E-04 1760 0.306E-02 0.470E-02 DAV: 4 -0.670634350196E+03 0.48759E-05 -0.19002E-04 1632 0.288E-02 0.200E-02 DAV: 5 -0.670634349428E+03 0.76754E-06 -0.28804E-05 1632 0.126E-02 123 F= -.68029786E+03 E0= -.68029786E+03 d E =-.792226E-03 curvature: -8.78 expect dE=-0.311E-01 dE for cont linesearch -0.530E-05 trial: gam= 0.27297 g(F)= 0.354E-02 g(S)= 0.000E+00 ort = 0.332E-03 (trialstep = 0.122E+00) search vector abs. value= 0.173E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634506200E+03 -0.15600E-03 -0.33280E-02 1568 0.338E-01 0.666E-02 DAV: 2 -0.670634576748E+03 -0.70548E-04 -0.86622E-04 1632 0.524E-02 0.328E-02 DAV: 3 -0.670634571326E+03 0.54218E-05 -0.19792E-05 1600 0.985E-03 124 F= -.68029825E+03 E0= -.68029825E+03 d E =-.387000E-03 trial-energy change: -0.000387 1 .order -0.000386 -0.000443 -0.000328 step: 0.4693(harm= 0.4693) dis= 0.00260 next Energy= -680.298715 (dE=-0.852E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634040633E+03 0.53611E-03 -0.26569E-01 1408 0.955E-01 0.192E-01 DAV: 2 -0.670634602288E+03 -0.56165E-03 -0.69934E-03 1632 0.149E-01 0.957E-02 DAV: 3 -0.670634559941E+03 0.42346E-04 -0.18483E-04 1824 0.295E-02 0.537E-02 DAV: 4 -0.670634554940E+03 0.50013E-05 -0.13194E-04 1696 0.231E-02 0.202E-02 DAV: 5 -0.670634553737E+03 0.12028E-05 -0.20636E-05 1504 0.113E-02 125 F= -.68029870E+03 E0= -.68029870E+03 d E =-.837507E-03 curvature: -1.12 expect dE=-0.291E-02 dE for cont linesearch -0.190E-06 trial: gam= 0.79895 g(F)= 0.260E-02 g(S)= 0.000E+00 ort =-0.542E-04 (trialstep = 0.192E+00) search vector abs. value= 0.136E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634611161E+03 -0.56221E-04 -0.68581E-02 1536 0.481E-01 0.112E-01 DAV: 2 -0.670634748073E+03 -0.13691E-03 -0.17415E-03 1600 0.720E-02 0.370E-02 DAV: 3 -0.670634737303E+03 0.10769E-04 -0.50221E-05 1632 0.151E-02 0.216E-02 DAV: 4 -0.670634737776E+03 -0.47326E-06 -0.44150E-05 1504 0.128E-02 126 F= -.68029911E+03 E0= -.68029911E+03 d E =-.409947E-03 trial-energy change: -0.000410 1 .order -0.000391 -0.000489 -0.000293 step: 0.4780(harm= 0.4780) dis= 0.00231 next Energy= -680.299311 (dE=-0.610E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634454843E+03 0.28246E-03 -0.15412E-01 1408 0.721E-01 0.169E-01 DAV: 2 -0.670634755389E+03 -0.30055E-03 -0.39534E-03 1632 0.109E-01 0.570E-02 DAV: 3 -0.670634730164E+03 0.25225E-04 -0.12624E-04 1696 0.234E-02 0.335E-02 DAV: 4 -0.670634729325E+03 0.83876E-06 -0.10450E-04 1632 0.197E-02 0.146E-02 DAV: 5 -0.670634728101E+03 0.12242E-05 -0.12780E-05 1312 0.872E-03 127 F= -.68029944E+03 E0= -.68029944E+03 d E =-.737904E-03 curvature: -1.27 expect dE=-0.121E-02 dE for cont linesearch -0.277E-04 ZBRENT: increasing intervall opt : 1.0508 next Energy= -680.299186 (dE=-0.485E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670632596030E+03 0.21333E-02 -0.61401E-01 1408 0.144E+00 0.331E-01 DAV: 2 -0.670633816921E+03 -0.12209E-02 -0.15485E-02 1696 0.215E-01 0.111E-01 DAV: 3 -0.670633715410E+03 0.10151E-03 -0.46441E-04 1728 0.448E-02 0.656E-02 DAV: 4 -0.670633704799E+03 0.10611E-04 -0.39363E-04 1664 0.380E-02 0.281E-02 DAV: 5 -0.670633699637E+03 0.51628E-05 -0.54982E-05 1632 0.169E-02 128 F= -.68029909E+03 E0= -.68029909E+03 d E =-.384475E-03 curvature: 11.58 expect dE= 0.484E-01 dE for cont linesearch 0.252E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6159 next Energy= -680.299477 (dE=-0.775E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633987275E+03 -0.28248E-03 -0.35499E-01 1408 0.109E+00 0.245E-01 DAV: 2 -0.670634669722E+03 -0.68245E-03 -0.87268E-03 1664 0.162E-01 0.835E-02 DAV: 3 -0.670634615293E+03 0.54429E-04 -0.26974E-04 1728 0.333E-02 0.504E-02 DAV: 4 -0.670634607764E+03 0.75288E-05 -0.20547E-04 1664 0.279E-02 0.203E-02 DAV: 5 -0.670634606231E+03 0.15324E-05 -0.27153E-05 1600 0.119E-02 129 F= -.68029948E+03 E0= -.68029948E+03 d E =-.778542E-03 curvature: -0.17 expect dE=-0.215E-03 dE for cont linesearch -0.157E-07 trial: gam= 0.40221 g(F)= 0.124E-02 g(S)= 0.000E+00 ort =-0.352E-04 (trialstep = 0.276E+00) search vector abs. value= 0.341E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634550052E+03 0.57712E-04 -0.32734E-02 1600 0.333E-01 0.116E-01 DAV: 2 -0.670634629231E+03 -0.79179E-04 -0.97671E-04 1664 0.529E-02 0.531E-02 DAV: 3 -0.670634618704E+03 0.10526E-04 -0.30227E-05 1632 0.117E-02 0.278E-02 DAV: 4 -0.670634616869E+03 0.18352E-05 -0.16196E-05 1472 0.860E-03 130 F= -.68029969E+03 E0= -.68029969E+03 d E =-.213653E-03 trial-energy change: -0.000214 1 .order -0.000206 -0.000340 -0.000072 step: 0.3504(harm= 0.3504) dis= 0.00079 next Energy= -680.299695 (dE=-0.215E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634570318E+03 0.48387E-04 -0.23699E-03 1664 0.893E-02 0.316E-02 DAV: 2 -0.670634576220E+03 -0.59024E-05 -0.75271E-05 1568 0.145E-02 131 F= -.68029971E+03 E0= -.68029971E+03 d E =-.227239E-03 curvature: -0.49 expect dE=-0.336E-03 dE for cont linesearch -0.533E-06 trial: gam= 0.49819 g(F)= 0.692E-03 g(S)= 0.000E+00 ort = 0.612E-04 (trialstep = 0.291E+00) search vector abs. value= 0.160E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634667325E+03 -0.97007E-04 -0.18948E-02 1536 0.255E-01 0.712E-02 DAV: 2 -0.670634701931E+03 -0.34606E-04 -0.45468E-04 1664 0.377E-02 0.381E-02 DAV: 3 -0.670634697703E+03 0.42279E-05 -0.13413E-05 1280 0.841E-03 132 F= -.68029988E+03 E0= -.68029988E+03 d E =-.170269E-03 trial-energy change: -0.000170 1 .order -0.000173 -0.000211 -0.000136 step: 0.8259(harm= 0.8259) dis= 0.00121 next Energy= -680.300005 (dE=-0.298E-03) reached required accuracy - stopping structural energy minimisation