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 0.480559350211E+04 0.48056E+04 -0.33252E+05 4224 0.185E+03 DAV: 2 -0.314591190522E+03 -0.51202E+04 -0.49937E+04 5184 0.392E+02 DAV: 3 -0.741739075458E+03 -0.42715E+03 -0.42536E+03 5504 0.119E+02 DAV: 4 -0.751388864608E+03 -0.96498E+01 -0.96230E+01 5760 0.174E+01 DAV: 5 -0.751926585881E+03 -0.53772E+00 -0.53755E+00 6880 0.276E+00 0.133E+02 DAV: 6 -0.674202347284E+03 0.77724E+02 -0.32497E+02 5056 0.292E+01 0.768E+01 DAV: 7 -0.674222086891E+03 -0.19740E-01 -0.21551E+01 5280 0.770E+00 0.124E+01 DAV: 8 -0.674052764468E+03 0.16932E+00 -0.12433E+00 5696 0.220E+00 0.403E+00 DAV: 9 -0.674047691080E+03 0.50734E-02 -0.23880E-01 5216 0.111E+00 0.104E+00 DAV: 10 -0.674055024843E+03 -0.73338E-02 -0.57345E-02 5856 0.569E-01 0.534E-01 DAV: 11 -0.674057676697E+03 -0.26519E-02 -0.11861E-02 5024 0.252E-01 0.255E-01 DAV: 12 -0.674057943361E+03 -0.26666E-03 -0.41591E-03 4800 0.157E-01 1 F= -.68620146E+03 E0= -.68620146E+03 d E =-.686201E+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)= 0.152E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.348E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.672359512623E+03 0.16982E+01 -0.46770E+02 4704 0.414E+01 0.150E+01 DAV: 2 -0.672936836864E+03 -0.57732E+00 -0.14804E+01 5344 0.713E+00 0.983E+00 DAV: 3 -0.672662782705E+03 0.27405E+00 -0.12078E+00 5184 0.217E+00 0.573E+00 DAV: 4 -0.672599491290E+03 0.63291E-01 -0.23825E-01 5344 0.107E+00 0.175E+00 DAV: 5 -0.672594879443E+03 0.46118E-02 -0.53498E-02 5568 0.540E-01 0.425E-01 DAV: 6 -0.672594122040E+03 0.75740E-03 -0.15715E-02 5152 0.235E-01 0.249E-01 DAV: 7 -0.672593513397E+03 0.60864E-03 -0.20370E-03 4480 0.942E-02 2 F= -.68463722E+03 E0= -.68463722E+03 d E =0.156424E+01 trial-energy change: 1.564244 1 .order 1.764638 -3.482333 7.011608 step: 0.3582(harm= 0.3318) dis= 0.02303 next Energy= -686.834323 (dE=-0.633E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674715505304E+03 -0.21214E+01 -0.19294E+02 4224 0.267E+01 0.122E+01 DAV: 2 -0.674842709430E+03 -0.12720E+00 -0.61916E+00 5376 0.469E+00 0.507E+00 DAV: 3 -0.674743359219E+03 0.99350E-01 -0.52407E-01 5120 0.151E+00 0.208E+00 DAV: 4 -0.674728246409E+03 0.15113E-01 -0.10720E-01 5344 0.654E-01 0.553E-01 DAV: 5 -0.674727392614E+03 0.85379E-03 -0.99669E-03 5248 0.223E-01 3 F= -.68683463E+03 E0= -.68683463E+03 d E =-.633169E+00 curvature: -0.17 expect dE=-0.237E+00 dE for cont linesearch -0.896E-04 trial: gam= 0.42274 g(F)= 0.135E+01 g(S)= 0.813E-01 ort =-0.434E-01 (trialstep = 0.872E+00) search vector abs. value= 0.201E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675366396836E+03 -0.63815E+00 -0.11971E+02 4288 0.210E+01 0.771E+00 DAV: 2 -0.675330908248E+03 0.35489E-01 -0.31967E+00 5280 0.335E+00 0.415E+00 DAV: 3 -0.675254142270E+03 0.76766E-01 -0.26168E-01 5216 0.103E+00 0.242E+00 DAV: 4 -0.675242074816E+03 0.12067E-01 -0.59968E-02 5440 0.525E-01 0.777E-01 DAV: 5 -0.675241625814E+03 0.44900E-03 -0.87860E-03 5344 0.212E-01 4 F= -.68723069E+03 E0= -.68723069E+03 d E =-.396057E+00 trial-energy change: -0.396057 1 .order -0.399562 -1.229340 0.430217 step: 0.6457(harm= 0.6457) dis= 0.03790 next Energy= -687.289954 (dE=-0.455E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675276501685E+03 -0.34427E-01 -0.79867E+00 4480 0.542E+00 0.213E+00 DAV: 2 -0.675271086202E+03 0.54155E-02 -0.21225E-01 5216 0.869E-01 0.957E-01 DAV: 3 -0.675266134068E+03 0.49521E-02 -0.18823E-02 5248 0.280E-01 0.463E-01 DAV: 4 -0.675265535949E+03 0.59812E-03 -0.40199E-03 5376 0.131E-01 5 F= -.68728506E+03 E0= -.68728506E+03 d E =-.450435E+00 curvature: -0.46 expect dE=-0.556E+00 dE for cont linesearch -0.352E-05 trial: gam= 0.84400 g(F)= 0.118E+01 g(S)= 0.231E-01 ort =-0.392E-02 (trialstep = 0.632E+00) search vector abs. value= 0.263E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675606346301E+03 -0.34021E+00 -0.98484E+01 4224 0.190E+01 0.583E+00 DAV: 2 -0.675671910882E+03 -0.65565E-01 -0.25278E+00 5184 0.296E+00 0.319E+00 DAV: 3 -0.675626787932E+03 0.45123E-01 -0.11211E-01 5312 0.731E-01 0.150E+00 DAV: 4 -0.675618557164E+03 0.82308E-02 -0.45787E-02 5280 0.422E-01 0.403E-01 DAV: 5 -0.675618122953E+03 0.43421E-03 -0.74147E-03 5952 0.199E-01 6 F= -.68756948E+03 E0= -.68756948E+03 d E =-.284421E+00 trial-energy change: -0.284421 1 .order -0.279959 -0.760080 0.200162 step: 0.5031(harm= 0.5002) dis= 0.03230 next Energy= -687.589856 (dE=-0.305E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675625271053E+03 -0.67139E-02 -0.41080E+00 4480 0.389E+00 0.112E+00 DAV: 2 -0.675626800816E+03 -0.15298E-02 -0.10791E-01 5184 0.609E-01 0.708E-01 DAV: 3 -0.675625003831E+03 0.17970E-02 -0.38573E-03 5152 0.137E-01 0.421E-01 DAV: 4 -0.675624454406E+03 0.54943E-03 -0.26564E-03 4352 0.104E-01 7 F= -.68758978E+03 E0= -.68758978E+03 d E =-.304718E+00 curvature: -0.55 expect dE=-0.223E+00 dE for cont linesearch -0.655E-05 trial: gam= 0.31920 g(F)= 0.402E+00 g(S)= 0.549E-02 ort = 0.561E-02 (trialstep = 0.606E+00) search vector abs. value= 0.680E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675714620619E+03 -0.89617E-01 -0.24596E+01 4224 0.949E+00 0.363E+00 DAV: 2 -0.675750768059E+03 -0.36147E-01 -0.75377E-01 5376 0.160E+00 0.199E+00 DAV: 3 -0.675737846072E+03 0.12922E-01 -0.31276E-02 5248 0.390E-01 0.906E-01 DAV: 4 -0.675736117380E+03 0.17287E-02 -0.12550E-02 5280 0.227E-01 0.225E-01 DAV: 5 -0.675735905097E+03 0.21228E-03 -0.20298E-03 3872 0.110E-01 8 F= -.68769331E+03 E0= -.68769331E+03 d E =-.103533E+00 trial-energy change: -0.103533 1 .order -0.103212 -0.248258 0.041833 step: 0.5188(harm= 0.5188) dis= 0.02019 next Energy= -687.696011 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675737291107E+03 -0.11737E-02 -0.50955E-01 4608 0.136E+00 0.519E-01 DAV: 2 -0.675737915653E+03 -0.62455E-03 -0.15939E-02 5376 0.234E-01 0.310E-01 DAV: 3 -0.675737642658E+03 0.27299E-03 -0.59439E-04 3264 0.567E-02 9 F= -.68769624E+03 E0= -.68769624E+03 d E =-.106462E+00 curvature: -0.43 expect dE=-0.190E+00 dE for cont linesearch -0.573E-05 trial: gam= 1.08173 g(F)= 0.412E+00 g(S)= 0.283E-01 ort =-0.301E-02 (trialstep = 0.325E+00) search vector abs. value= 0.123E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675885655220E+03 -0.14774E+00 -0.99649E+00 4224 0.585E+00 0.141E+00 DAV: 2 -0.675889198242E+03 -0.35430E-02 -0.24866E-01 5152 0.895E-01 0.527E-01 DAV: 3 -0.675885579733E+03 0.36185E-02 -0.98397E-03 5184 0.210E-01 0.261E-01 DAV: 4 -0.675884934868E+03 0.64486E-03 -0.28934E-03 4768 0.112E-01 10 F= -.68782345E+03 E0= -.68782345E+03 d E =-.127208E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.127208 1 .order -0.126300 -0.142358 -0.110242 step: 1.3018(harm= 1.4426) dis= 0.06911 next Energy= -688.011751 (dE=-0.316E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676144213942E+03 -0.25863E+00 -0.89517E+01 4224 0.175E+01 0.417E+00 DAV: 2 -0.676181676628E+03 -0.37463E-01 -0.21947E+00 5152 0.264E+00 0.160E+00 DAV: 3 -0.676148663532E+03 0.33013E-01 -0.93861E-02 5376 0.636E-01 0.777E-01 DAV: 4 -0.676143365845E+03 0.52977E-02 -0.25006E-02 5376 0.321E-01 0.351E-01 DAV: 5 -0.676143059452E+03 0.30639E-03 -0.39941E-03 4992 0.147E-01 11 F= -.68801889E+03 E0= -.68801889E+03 d E =-.322647E+00 curvature: -2.00 expect dE=-0.139E+01 dE for cont linesearch -0.497E-02 trial: gam= 1.46482 g(F)= 0.679E+00 g(S)= 0.197E-01 ort = 0.553E-01 (trialstep = 0.183E+00) search vector abs. value= 0.350E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676270248176E+03 -0.12688E+00 -0.10021E+01 4224 0.568E+00 0.167E+00 DAV: 2 -0.676279972955E+03 -0.97248E-02 -0.25159E-01 5184 0.887E-01 0.741E-01 DAV: 3 -0.676276003227E+03 0.39697E-02 -0.10490E-02 5248 0.216E-01 0.400E-01 DAV: 4 -0.676275124045E+03 0.87918E-03 -0.34998E-03 5184 0.127E-01 12 F= -.68813054E+03 E0= -.68813054E+03 d E =-.111652E+00 trial-energy change: -0.111652 1 .order -0.110509 -0.142667 -0.078350 step: 0.4059(harm= 0.4059) dis= 0.03181 next Energy= -688.177123 (dE=-0.158E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676343975306E+03 -0.67972E-01 -0.14858E+01 4224 0.693E+00 0.203E+00 DAV: 2 -0.676358569835E+03 -0.14595E-01 -0.37711E-01 5248 0.109E+00 0.916E-01 DAV: 3 -0.676352605253E+03 0.59646E-02 -0.15759E-02 5216 0.266E-01 0.488E-01 DAV: 4 -0.676351216696E+03 0.13886E-02 -0.51004E-03 5184 0.159E-01 0.159E-01 DAV: 5 -0.676351138942E+03 0.77754E-04 -0.77365E-04 3424 0.694E-02 13 F= -.68818144E+03 E0= -.68818144E+03 d E =-.162552E+00 curvature: -0.91 expect dE=-0.188E+00 dE for cont linesearch -0.888E-04 trial: gam= 0.43601 g(F)= 0.173E+00 g(S)= 0.340E-01 ort = 0.185E-01 (trialstep = 0.228E+00) search vector abs. value= 0.888E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676383543096E+03 -0.32326E-01 -0.33008E+00 4288 0.335E+00 0.666E-01 DAV: 2 -0.676387624968E+03 -0.40819E-02 -0.78261E-02 5376 0.522E-01 0.372E-01 DAV: 3 -0.676386602713E+03 0.10223E-02 -0.30793E-03 4832 0.122E-01 0.204E-01 DAV: 4 -0.676386276122E+03 0.32659E-03 -0.95315E-04 3392 0.705E-02 14 F= -.68822393E+03 E0= -.68822393E+03 d E =-.424892E-01 trial-energy change: -0.042489 1 .order -0.042437 -0.048874 -0.036000 step: 0.8640(harm= 0.8640) dis= 0.03955 next Energy= -688.274217 (dE=-0.928E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676394545114E+03 -0.79424E-02 -0.25684E+01 4224 0.934E+00 0.186E+00 DAV: 2 -0.676425058270E+03 -0.30513E-01 -0.60601E-01 5344 0.146E+00 0.106E+00 DAV: 3 -0.676417164800E+03 0.78935E-02 -0.24286E-02 5216 0.343E-01 0.580E-01 DAV: 4 -0.676414534734E+03 0.26301E-02 -0.85708E-03 5184 0.200E-01 0.191E-01 DAV: 5 -0.676414259687E+03 0.27505E-03 -0.11231E-03 3648 0.106E-01 15 F= -.68827223E+03 E0= -.68827223E+03 d E =-.907912E-01 curvature: -1.79 expect dE=-0.623E+00 dE for cont linesearch -0.529E-04 trial: gam= 1.64699 g(F)= 0.322E+00 g(S)= 0.268E-01 ort =-0.513E-02 (trialstep = 0.115E+00) search vector abs. value= 0.274E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676436413556E+03 -0.21879E-01 -0.23523E+00 4416 0.288E+00 0.763E-01 DAV: 2 -0.676437660553E+03 -0.12470E-02 -0.55316E-02 5248 0.433E-01 0.301E-01 DAV: 3 -0.676436596054E+03 0.10645E-02 -0.26591E-03 4608 0.113E-01 0.157E-01 DAV: 4 -0.676436364384E+03 0.23167E-03 -0.71393E-04 2848 0.622E-02 16 F= -.68830703E+03 E0= -.68830703E+03 d E =-.347947E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.034795 1 .order -0.034966 -0.039155 -0.030777 step: 0.4598(harm= 0.5373) dis= 0.04061 next Energy= -688.363736 (dE=-0.915E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676455217553E+03 -0.18621E-01 -0.21138E+01 4224 0.864E+00 0.229E+00 DAV: 2 -0.676463787025E+03 -0.85695E-02 -0.49660E-01 5280 0.131E+00 0.918E-01 DAV: 3 -0.676454098554E+03 0.96885E-02 -0.27656E-02 5184 0.360E-01 0.490E-01 DAV: 4 -0.676451836296E+03 0.22623E-02 -0.70915E-03 5216 0.194E-01 0.190E-01 DAV: 5 -0.676451674676E+03 0.16162E-03 -0.11458E-03 3648 0.825E-02 17 F= -.68836039E+03 E0= -.68836039E+03 d E =-.881559E-01 curvature: -2.09 expect dE=-0.342E+00 dE for cont linesearch -0.146E-02 ZBRENT: extrapolating opt : 0.5272 next Energy= -688.361862 (dE=-0.896E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676445714245E+03 0.61221E-02 -0.80852E-01 4608 0.169E+00 0.459E-01 DAV: 2 -0.676446192980E+03 -0.47874E-03 -0.18980E-02 5248 0.253E-01 0.179E-01 DAV: 3 -0.676445808393E+03 0.38459E-03 -0.79629E-04 3168 0.653E-02 18 F= -.68836195E+03 E0= -.68836195E+03 d E =-.897161E-01 curvature: -2.11 expect dE=-0.409E+00 dE for cont linesearch -0.502E-04 trial: gam= 0.44273 g(F)= 0.189E+00 g(S)= 0.483E-02 ort = 0.807E-02 (trialstep = 0.197E+00) search vector abs. value= 0.738E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676464809673E+03 -0.18617E-01 -0.22405E+00 4352 0.280E+00 0.731E-01 DAV: 2 -0.676466095386E+03 -0.12857E-02 -0.58078E-02 5344 0.448E-01 0.358E-01 DAV: 3 -0.676465105967E+03 0.98942E-03 -0.29127E-03 4928 0.115E-01 19 F= -.68839355E+03 E0= -.68839355E+03 d E =-.316003E-01 trial-energy change: -0.031600 1 .order -0.032091 -0.038945 -0.025237 step: 0.5608(harm= 0.5608) dis= 0.02284 next Energy= -688.417275 (dE=-0.553E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676464753095E+03 0.13423E-02 -0.75810E+00 4224 0.515E+00 0.137E+00 DAV: 2 -0.676468370108E+03 -0.36170E-02 -0.19575E-01 5344 0.828E-01 0.672E-01 DAV: 3 -0.676464965590E+03 0.34045E-02 -0.10356E-02 5184 0.217E-01 0.332E-01 DAV: 4 -0.676464254948E+03 0.71064E-03 -0.31095E-03 5056 0.123E-01 20 F= -.68841535E+03 E0= -.68841535E+03 d E =-.534016E-01 curvature: -1.05 expect dE=-0.190E+00 dE for cont linesearch -0.138E-04 trial: gam= 0.95988 g(F)= 0.178E+00 g(S)= 0.352E-02 ort =-0.311E-02 (trialstep = 0.233E+00) search vector abs. value= 0.856E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676480074910E+03 -0.15109E-01 -0.31509E+00 4288 0.345E+00 0.106E+00 DAV: 2 -0.676481968589E+03 -0.18937E-02 -0.84504E-02 5216 0.547E-01 0.338E-01 DAV: 3 -0.676480872070E+03 0.10965E-02 -0.37576E-03 5056 0.128E-01 0.174E-01 DAV: 4 -0.676480638240E+03 0.23383E-03 -0.11866E-03 3296 0.768E-02 21 F= -.68844988E+03 E0= -.68844988E+03 d E =-.345242E-01 trial-energy change: -0.034524 1 .order -0.034274 -0.041594 -0.026953 step: 0.6619(harm= 0.6619) dis= 0.03072 next Energy= -688.474434 (dE=-0.591E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676471740814E+03 0.91313E-02 -0.10675E+01 4224 0.636E+00 0.196E+00 DAV: 2 -0.676477580708E+03 -0.58399E-02 -0.28547E-01 5216 0.100E+00 0.625E-01 DAV: 3 -0.676473762623E+03 0.38181E-02 -0.13006E-02 5184 0.238E-01 0.320E-01 DAV: 4 -0.676472953597E+03 0.80903E-03 -0.45224E-03 5184 0.144E-01 22 F= -.68847574E+03 E0= -.68847574E+03 d E =-.603845E-01 curvature: -1.59 expect dE=-0.287E+00 dE for cont linesearch -0.178E-04 trial: gam= 0.94194 g(F)= 0.178E+00 g(S)= 0.333E-02 ort =-0.310E-02 (trialstep = 0.292E+00) search vector abs. value= 0.934E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676489631147E+03 -0.15869E-01 -0.58948E+00 4224 0.469E+00 0.108E+00 DAV: 2 -0.676494715059E+03 -0.50839E-02 -0.14685E-01 5312 0.734E-01 0.569E-01 DAV: 3 -0.676492348405E+03 0.23667E-02 -0.58905E-03 5280 0.171E-01 0.313E-01 DAV: 4 -0.676491630997E+03 0.71741E-03 -0.30722E-03 4544 0.123E-01 23 F= -.68851421E+03 E0= -.68851421E+03 d E =-.384760E-01 trial-energy change: -0.038476 1 .order -0.037728 -0.051973 -0.023484 step: 0.5326(harm= 0.5326) dis= 0.02407 next Energy= -688.523144 (dE=-0.474E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676483933455E+03 0.84150E-02 -0.39963E+00 4288 0.386E+00 0.902E-01 DAV: 2 -0.676487390531E+03 -0.34571E-02 -0.99470E-02 5344 0.603E-01 0.477E-01 DAV: 3 -0.676485744808E+03 0.16457E-02 -0.40001E-03 5088 0.142E-01 0.256E-01 DAV: 4 -0.676485253478E+03 0.49133E-03 -0.19688E-03 4224 0.990E-02 24 F= -.68852417E+03 E0= -.68852417E+03 d E =-.484370E-01 curvature: -1.40 expect dE=-0.155E+00 dE for cont linesearch -0.109E-06 trial: gam= 0.62787 g(F)= 0.105E+00 g(S)= 0.642E-02 ort = 0.270E-03 (trialstep = 0.340E+00) search vector abs. value= 0.480E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676506298406E+03 -0.20554E-01 -0.50264E+00 4224 0.417E+00 0.833E-01 DAV: 2 -0.676514331086E+03 -0.80327E-02 -0.10917E-01 5312 0.621E-01 0.427E-01 DAV: 3 -0.676512850966E+03 0.14801E-02 -0.32360E-03 5280 0.133E-01 0.230E-01 DAV: 4 -0.676512472285E+03 0.37868E-03 -0.20705E-03 4672 0.943E-02 25 F= -.68855280E+03 E0= -.68855280E+03 d E =-.286291E-01 trial-energy change: -0.028629 1 .order -0.027763 -0.037815 -0.017712 step: 0.6397(harm= 0.6397) dis= 0.01873 next Energy= -688.559739 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676516071346E+03 -0.32204E-02 -0.39137E+00 4224 0.368E+00 0.735E-01 DAV: 2 -0.676522330745E+03 -0.62594E-02 -0.85326E-02 5344 0.549E-01 0.378E-01 DAV: 3 -0.676521153617E+03 0.11771E-02 -0.24457E-03 4864 0.118E-01 0.201E-01 DAV: 4 -0.676520847219E+03 0.30640E-03 -0.16460E-03 4288 0.863E-02 26 F= -.68856242E+03 E0= -.68856242E+03 d E =-.382457E-01 curvature: -1.38 expect dE=-0.196E+00 dE for cont linesearch -0.695E-04 trial: gam= 1.24186 g(F)= 0.136E+00 g(S)= 0.594E-02 ort = 0.492E-02 (trialstep = 0.215E+00) search vector abs. value= 0.894E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676549997497E+03 -0.28844E-01 -0.31269E+00 4224 0.334E+00 0.558E-01 DAV: 2 -0.676554141511E+03 -0.41440E-02 -0.64049E-02 5216 0.478E-01 0.293E-01 DAV: 3 -0.676553336272E+03 0.80524E-03 -0.18863E-03 4128 0.104E-01 27 F= -.68859067E+03 E0= -.68859067E+03 d E =-.282501E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.028250 1 .order -0.028275 -0.031835 -0.024715 step: 0.8583(harm= 0.9594) dis= 0.03738 next Energy= -688.633592 (dE=-0.712E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676569275597E+03 -0.15134E-01 -0.27835E+01 4224 0.998E+00 0.167E+00 DAV: 2 -0.676604437177E+03 -0.35162E-01 -0.55212E-01 5248 0.141E+00 0.886E-01 DAV: 3 -0.676597331950E+03 0.71052E-02 -0.18321E-02 5408 0.309E-01 0.478E-01 DAV: 4 -0.676595393744E+03 0.19382E-02 -0.98424E-03 5184 0.215E-01 0.148E-01 DAV: 5 -0.676595251864E+03 0.14188E-03 -0.12339E-03 3904 0.948E-02 28 F= -.68861978E+03 E0= -.68861978E+03 d E =-.573615E-01 curvature: -2.84 expect dE=-0.385E+00 dE for cont linesearch -0.139E-02 trial: gam= 1.21664 g(F)= 0.131E+00 g(S)= 0.477E-02 ort =-0.210E-01 (trialstep = 0.218E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676604700064E+03 -0.93063E-02 -0.68871E+00 4224 0.481E+00 0.873E-01 DAV: 2 -0.676615958935E+03 -0.11259E-01 -0.14388E-01 5184 0.687E-01 0.427E-01 DAV: 3 -0.676614352642E+03 0.16063E-02 -0.27969E-03 5216 0.122E-01 0.237E-01 DAV: 4 -0.676613933518E+03 0.41912E-03 -0.30629E-03 4800 0.114E-01 29 F= -.68863682E+03 E0= -.68863682E+03 d E =-.170378E-01 trial-energy change: -0.017038 1 .order -0.015529 -0.023999 -0.007060 step: 0.3089(harm= 0.3089) dis= 0.01460 next Energy= -688.636781 (dE=-0.170E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676615872159E+03 -0.15195E-02 -0.12098E+00 4416 0.201E+00 0.375E-01 DAV: 2 -0.676617858619E+03 -0.19865E-02 -0.26173E-02 5184 0.293E-01 0.188E-01 DAV: 3 -0.676617572172E+03 0.28645E-03 -0.49462E-04 3040 0.545E-02 30 F= -.68863975E+03 E0= -.68863975E+03 d E =-.199724E-01 curvature: -1.98 expect dE=-0.130E+00 dE for cont linesearch -0.923E-03 ZBRENT: increasing intervall opt : 0.4906 next Energy= -688.643191 (dE=-0.234E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676611596725E+03 0.62619E-02 -0.47044E+00 4224 0.398E+00 0.719E-01 DAV: 2 -0.676618685662E+03 -0.70889E-02 -0.94649E-02 5184 0.562E-01 0.358E-01 DAV: 3 -0.676617621633E+03 0.10640E-02 -0.21275E-03 5216 0.102E-01 0.199E-01 DAV: 4 -0.676617313199E+03 0.30843E-03 -0.19568E-03 4576 0.952E-02 31 F= -.68863805E+03 E0= -.68863805E+03 d E =-.182665E-01 curvature: -7.36 expect dE=-0.754E+00 dE for cont linesearch -0.108E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3745 next Energy= -688.640595 (dE=-0.208E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676616151044E+03 0.14706E-02 -0.19338E+00 4224 0.255E+00 0.444E-01 DAV: 2 -0.676619152287E+03 -0.30012E-02 -0.39669E-02 5184 0.363E-01 0.222E-01 DAV: 3 -0.676618660286E+03 0.49200E-03 -0.69889E-04 3456 0.636E-02 32 F= -.68864032E+03 E0= -.68864032E+03 d E =-.205437E-01 curvature: -0.57 expect dE=-0.425E-01 dE for cont linesearch -0.408E-04 trial: gam= 0.23252 g(F)= 0.626E-01 g(S)= 0.113E-01 ort =-0.100E-01 (trialstep = 0.249E+00) search vector abs. value= 0.145E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676629400232E+03 -0.10248E-01 -0.11291E+00 4224 0.194E+00 0.560E-01 DAV: 2 -0.676631304210E+03 -0.19040E-02 -0.29569E-02 5312 0.312E-01 0.230E-01 DAV: 3 -0.676630834831E+03 0.46938E-03 -0.96629E-04 3264 0.712E-02 33 F= -.68865401E+03 E0= -.68865401E+03 d E =-.136815E-01 trial-energy change: -0.013682 1 .order -0.013979 -0.017851 -0.010107 step: 0.5747(harm= 0.5747) dis= 0.00822 next Energy= -688.660900 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676631846793E+03 -0.54258E-03 -0.18514E+00 4224 0.248E+00 0.743E-01 DAV: 2 -0.676634385560E+03 -0.25388E-02 -0.45164E-02 5344 0.393E-01 0.302E-01 DAV: 3 -0.676633671673E+03 0.71389E-03 -0.18848E-03 4000 0.945E-02 34 F= -.68865878E+03 E0= -.68865878E+03 d E =-.184541E-01 curvature: -0.58 expect dE=-0.462E-01 dE for cont linesearch -0.912E-04 trial: gam= 1.15804 g(F)= 0.712E-01 g(S)= 0.788E-02 ort =-0.477E-02 (trialstep = 0.174E+00) search vector abs. value= 0.263E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676644909797E+03 -0.10524E-01 -0.63896E-01 4448 0.152E+00 0.429E-01 DAV: 2 -0.676644957143E+03 -0.47346E-04 -0.12725E-02 5312 0.225E-01 0.184E-01 DAV: 3 -0.676644611777E+03 0.34537E-03 -0.96161E-04 3232 0.710E-02 35 F= -.68866938E+03 E0= -.68866938E+03 d E =-.106059E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010606 1 .order -0.011221 -0.012789 -0.009653 step: 0.6951(harm= 0.7087) dis= 0.01360 next Energy= -688.684859 (dE=-0.261E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676661220862E+03 -0.16264E-01 -0.58358E+00 4224 0.460E+00 0.122E+00 DAV: 2 -0.676662587646E+03 -0.13668E-02 -0.11817E-01 5280 0.678E-01 0.526E-01 DAV: 3 -0.676659632162E+03 0.29555E-02 -0.85361E-03 5344 0.200E-01 0.287E-01 DAV: 4 -0.676658741956E+03 0.89021E-03 -0.28208E-03 4800 0.120E-01 36 F= -.68868237E+03 E0= -.68868237E+03 d E =-.235869E-01 curvature: -1.27 expect dE=-0.762E-01 dE for cont linesearch -0.185E-04 trial: gam= 0.54752 g(F)= 0.581E-01 g(S)= 0.213E-02 ort =-0.196E-02 (trialstep = 0.278E+00) search vector abs. value= 0.137E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676672458232E+03 -0.12826E-01 -0.98448E-01 4288 0.188E+00 0.465E-01 DAV: 2 -0.676673263160E+03 -0.80493E-03 -0.23751E-02 5280 0.292E-01 0.248E-01 DAV: 3 -0.676672673055E+03 0.59011E-03 -0.10941E-03 3456 0.843E-02 37 F= -.68869449E+03 E0= -.68869449E+03 d E =-.121195E-01 trial-energy change: -0.012119 1 .order -0.012703 -0.016434 -0.008971 step: 0.6122(harm= 0.6122) dis= 0.00945 next Energy= -688.700459 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676678907386E+03 -0.56442E-02 -0.14062E+00 4288 0.224E+00 0.581E-01 DAV: 2 -0.676679905532E+03 -0.99815E-03 -0.32720E-02 5376 0.342E-01 0.317E-01 DAV: 3 -0.676679014816E+03 0.89072E-03 -0.16606E-03 3904 0.105E-01 38 F= -.68869864E+03 E0= -.68869864E+03 d E =-.162737E-01 curvature: -0.71 expect dE=-0.471E-01 dE for cont linesearch -0.168E-04 trial: gam= 1.15007 g(F)= 0.626E-01 g(S)= 0.390E-02 ort =-0.180E-02 (trialstep = 0.194E+00) search vector abs. value= 0.243E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676689706922E+03 -0.98014E-02 -0.87715E-01 4288 0.180E+00 0.471E-01 DAV: 2 -0.676690234630E+03 -0.52771E-03 -0.19092E-02 5312 0.261E-01 0.233E-01 DAV: 3 -0.676689711728E+03 0.52290E-03 -0.78456E-04 3264 0.721E-02 39 F= -.68870908E+03 E0= -.68870908E+03 d E =-.104366E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010437 1 .order -0.011191 -0.012488 -0.009894 step: 0.7759(harm= 0.9339) dis= 0.01427 next Energy= -688.728701 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676703826493E+03 -0.13592E-01 -0.79398E+00 4224 0.542E+00 0.137E+00 DAV: 2 -0.676709422500E+03 -0.55960E-02 -0.17117E-01 5280 0.784E-01 0.671E-01 DAV: 3 -0.676704972025E+03 0.44505E-02 -0.76493E-03 5344 0.208E-01 0.336E-01 DAV: 4 -0.676703718209E+03 0.12538E-02 -0.37292E-03 5024 0.132E-01 0.104E-01 DAV: 5 -0.676703639795E+03 0.78414E-04 -0.46518E-04 3232 0.580E-02 40 F= -.68872228E+03 E0= -.68872228E+03 d E =-.236390E-01 curvature: -1.68 expect dE=-0.152E+00 dE for cont linesearch -0.652E-05 trial: gam= 1.22941 g(F)= 0.887E-01 g(S)= 0.146E-02 ort =-0.971E-03 (trialstep = 0.166E+00) search vector abs. value= 0.456E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676715918681E+03 -0.12200E-01 -0.12694E+00 4352 0.214E+00 0.531E-01 DAV: 2 -0.676717551459E+03 -0.16328E-02 -0.29254E-02 5184 0.314E-01 0.211E-01 DAV: 3 -0.676717045172E+03 0.50629E-03 -0.88424E-04 3232 0.751E-02 41 F= -.68873508E+03 E0= -.68873508E+03 d E =-.128043E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012804 1 .order -0.012988 -0.014750 -0.011226 step: 0.6631(harm= 0.6939) dis= 0.01588 next Energy= -688.753148 (dE=-0.309E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676723179053E+03 -0.56276E-02 -0.11327E+01 4224 0.639E+00 0.157E+00 DAV: 2 -0.676736369369E+03 -0.13190E-01 -0.25411E-01 5216 0.930E-01 0.647E-01 DAV: 3 -0.676731942484E+03 0.44269E-02 -0.94704E-03 5280 0.224E-01 0.350E-01 DAV: 4 -0.676730730744E+03 0.12117E-02 -0.45475E-03 5088 0.145E-01 0.104E-01 DAV: 5 -0.676730662209E+03 0.68535E-04 -0.52409E-04 2976 0.618E-02 42 F= -.68874696E+03 E0= -.68874696E+03 d E =-.246840E-01 curvature: -1.77 expect dE=-0.127E+00 dE for cont linesearch -0.969E-03 ZBRENT: interpolating opt : 0.5691 next Energy= -688.747705 (dE=-0.254E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676730851164E+03 -0.12042E-03 -0.40639E-01 4288 0.121E+00 0.291E-01 DAV: 2 -0.676731269202E+03 -0.41804E-03 -0.90771E-03 5120 0.179E-01 43 F= -.68874789E+03 E0= -.68874789E+03 d E =-.256126E-01 curvature: -1.36 expect dE=-0.688E-01 dE for cont linesearch -0.465E-04 trial: gam= 0.61213 g(F)= 0.476E-01 g(S)= 0.311E-02 ort =-0.395E-02 (trialstep = 0.246E+00) search vector abs. value= 0.217E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676741251040E+03 -0.10400E-01 -0.10780E+00 4224 0.200E+00 0.525E-01 DAV: 2 -0.676742905624E+03 -0.16546E-02 -0.27461E-02 5312 0.311E-01 0.273E-01 DAV: 3 -0.676742475919E+03 0.42970E-03 -0.93962E-04 3264 0.788E-02 44 F= -.68875734E+03 E0= -.68875734E+03 d E =-.944632E-02 trial-energy change: -0.009446 1 .order -0.009667 -0.011902 -0.007432 step: 0.6562(harm= 0.6562) dis= 0.01217 next Energy= -688.763737 (dE=-0.158E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676747481037E+03 -0.45754E-02 -0.29309E+00 4224 0.330E+00 0.937E-01 DAV: 2 -0.676750881475E+03 -0.34004E-02 -0.70624E-02 5344 0.501E-01 0.503E-01 DAV: 3 -0.676749472753E+03 0.14087E-02 -0.30676E-03 4896 0.134E-01 0.265E-01 DAV: 4 -0.676749117832E+03 0.35492E-03 -0.12091E-03 3264 0.822E-02 45 F= -.68876105E+03 E0= -.68876105E+03 d E =-.131543E-01 curvature: -1.47 expect dE=-0.121E+00 dE for cont linesearch -0.603E-03 ZBRENT: interpolating opt : 0.5587 next Energy= -688.761504 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676748782999E+03 0.68975E-03 -0.16797E-01 4576 0.793E-01 0.221E-01 DAV: 2 -0.676748977216E+03 -0.19422E-03 -0.39810E-03 4896 0.120E-01 46 F= -.68876160E+03 E0= -.68876160E+03 d E =-.137132E-01 curvature: -1.12 expect dE=-0.688E-01 dE for cont linesearch -0.194E-04 trial: gam= 1.21741 g(F)= 0.601E-01 g(S)= 0.131E-02 ort =-0.193E-02 (trialstep = 0.177E+00) search vector abs. value= 0.378E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676756564581E+03 -0.77816E-02 -0.10213E+00 4224 0.195E+00 0.347E-01 DAV: 2 -0.676758045048E+03 -0.14805E-02 -0.22310E-02 5088 0.281E-01 0.149E-01 DAV: 3 -0.676757763462E+03 0.28159E-03 -0.64386E-04 3200 0.611E-02 47 F= -.68877104E+03 E0= -.68877104E+03 d E =-.943461E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009435 1 .order -0.009621 -0.010456 -0.008786 step: 0.7086(harm= 1.1087) dis= 0.01709 next Energy= -688.794324 (dE=-0.327E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676762827314E+03 -0.47823E-02 -0.90900E+00 4224 0.580E+00 0.107E+00 DAV: 2 -0.676773685415E+03 -0.10858E-01 -0.18922E-01 5088 0.823E-01 0.492E-01 DAV: 3 -0.676770723720E+03 0.29617E-02 -0.70138E-03 5280 0.187E-01 0.278E-01 DAV: 4 -0.676769680343E+03 0.10434E-02 -0.33933E-03 4896 0.134E-01 0.860E-02 DAV: 5 -0.676769618771E+03 0.61572E-04 -0.47369E-04 3168 0.592E-02 48 F= -.68878482E+03 E0= -.68878482E+03 d E =-.232152E-01 curvature: -2.89 expect dE=-0.156E+00 dE for cont linesearch -0.211E-03 trial: gam= 0.74694 g(F)= 0.504E-01 g(S)= 0.345E-02 ort = 0.524E-02 (trialstep = 0.283E+00) search vector abs. value= 0.272E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676771492887E+03 -0.18125E-02 -0.22375E+00 4352 0.277E+00 0.657E-01 DAV: 2 -0.676775543582E+03 -0.40507E-02 -0.54751E-02 5216 0.425E-01 0.378E-01 DAV: 3 -0.676774954909E+03 0.58867E-03 -0.16159E-03 3520 0.920E-02 49 F= -.68879664E+03 E0= -.68879664E+03 d E =-.118192E-01 trial-energy change: -0.011819 1 .order -0.011990 -0.016383 -0.007597 step: 0.5285(harm= 0.5285) dis= 0.01096 next Energy= -688.800093 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676769495865E+03 0.60477E-02 -0.16396E+00 4288 0.237E+00 0.592E-01 DAV: 2 -0.676772130530E+03 -0.26347E-02 -0.38097E-02 5312 0.358E-01 0.342E-01 DAV: 3 -0.676771721609E+03 0.40892E-03 -0.13979E-03 3360 0.833E-02 50 F= -.68879900E+03 E0= -.68879900E+03 d E =-.141832E-01 curvature: -1.25 expect dE=-0.498E-01 dE for cont linesearch -0.438E-04 trial: gam= 0.97005 g(F)= 0.386E-01 g(S)= 0.131E-02 ort =-0.310E-02 (trialstep = 0.312E+00) search vector abs. value= 0.290E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676774961311E+03 -0.28308E-02 -0.22722E+00 4224 0.285E+00 0.502E-01 DAV: 2 -0.676778511681E+03 -0.35504E-02 -0.50984E-02 5184 0.420E-01 0.294E-01 DAV: 3 -0.676777988913E+03 0.52277E-03 -0.15495E-03 4000 0.891E-02 51 F= -.68880862E+03 E0= -.68880862E+03 d E =-.962140E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009621 1 .order -0.010234 -0.011528 -0.008940 step: 1.2479(harm= 1.3893) dis= 0.02802 next Energy= -688.824672 (dE=-0.257E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676750778295E+03 0.27733E-01 -0.20505E+01 4224 0.857E+00 0.149E+00 DAV: 2 -0.676783007403E+03 -0.32229E-01 -0.46206E-01 5184 0.126E+00 0.869E-01 DAV: 3 -0.676778280334E+03 0.47271E-02 -0.15223E-02 5312 0.267E-01 0.505E-01 DAV: 4 -0.676776839871E+03 0.14405E-02 -0.86809E-03 5184 0.206E-01 0.161E-01 DAV: 5 -0.676776742993E+03 0.96879E-04 -0.10531E-03 3232 0.935E-02 52 F= -.68881733E+03 E0= -.68881733E+03 d E =-.183319E-01 curvature: -5.36 expect dE=-0.753E+00 dE for cont linesearch -0.106E-02 trial: gam= 3.09437 g(F)= 0.131E+00 g(S)= 0.891E-02 ort =-0.757E-02 (trialstep = 0.504E-01) search vector abs. value= 0.287E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676781749257E+03 -0.49094E-02 -0.52902E-01 4544 0.139E+00 0.248E-01 DAV: 2 -0.676782775741E+03 -0.10265E-02 -0.12658E-02 5088 0.204E-01 0.124E-01 DAV: 3 -0.676782661245E+03 0.11450E-03 -0.25231E-04 2688 0.416E-02 53 F= -.68882313E+03 E0= -.68882313E+03 d E =-.579199E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005792 1 .order -0.005752 -0.005900 -0.005603 step: 0.2017(harm= 0.9991) dis= 0.01468 next Energy= -688.875779 (dE=-0.584E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676789861297E+03 -0.70856E-02 -0.47021E+00 4224 0.414E+00 0.716E-01 DAV: 2 -0.676797657812E+03 -0.77965E-02 -0.10700E-01 5152 0.607E-01 0.375E-01 DAV: 3 -0.676796709910E+03 0.94790E-03 -0.32413E-03 4960 0.122E-01 54 F= -.68883676E+03 E0= -.68883676E+03 d E =-.194267E-01 curvature: -3.60 expect dE=-0.277E+00 dE for cont linesearch -0.700E-02 ZBRENT: increasing intervall opt : 0.5043 next Energy= -688.848389 (dE=-0.311E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780651853E+03 0.17006E-01 -0.18750E+01 4224 0.827E+00 0.144E+00 DAV: 2 -0.676810962341E+03 -0.30310E-01 -0.42274E-01 5152 0.121E+00 0.770E-01 DAV: 3 -0.676807063740E+03 0.38986E-02 -0.13822E-02 5408 0.249E-01 0.474E-01 DAV: 4 -0.676805812524E+03 0.12512E-02 -0.78512E-03 5152 0.200E-01 0.159E-01 DAV: 5 -0.676805712276E+03 0.10025E-03 -0.97375E-04 2880 0.901E-02 55 F= -.68884476E+03 E0= -.68884476E+03 d E =-.274214E-01 curvature: -5.98 expect dE=-0.584E+00 dE for cont linesearch -0.748E-03 trial: gam= 0.50883 g(F)= 0.941E-01 g(S)= 0.364E-02 ort =-0.190E-01 (trialstep = 0.141E+00) search vector abs. value= 0.822E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676812541363E+03 -0.67288E-02 -0.13921E+00 4416 0.222E+00 0.472E-01 DAV: 2 -0.676815522892E+03 -0.29815E-02 -0.35825E-02 5280 0.346E-01 0.278E-01 DAV: 3 -0.676815246835E+03 0.27606E-03 -0.73068E-04 3328 0.664E-02 56 F= -.68885538E+03 E0= -.68885538E+03 d E =-.106214E-01 trial-energy change: -0.010621 1 .order -0.010626 -0.012440 -0.008812 step: 0.4842(harm= 0.4842) dis= 0.02135 next Energy= -688.866082 (dE=-0.213E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676806515493E+03 0.90074E-02 -0.81106E+00 4224 0.535E+00 0.116E+00 DAV: 2 -0.676822186339E+03 -0.15671E-01 -0.20004E-01 5312 0.831E-01 0.695E-01 DAV: 3 -0.676820708356E+03 0.14780E-02 -0.56423E-03 5344 0.164E-01 0.371E-01 DAV: 4 -0.676820366529E+03 0.34183E-03 -0.28607E-03 4544 0.114E-01 57 F= -.68886308E+03 E0= -.68886308E+03 d E =-.183274E-01 curvature: -2.26 expect dE=-0.140E+00 dE for cont linesearch -0.120E-02 ZBRENT: interpolating opt : 0.3981 next Energy= -688.863982 (dE=-0.192E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676820563682E+03 0.14467E-03 -0.51123E-01 4576 0.135E+00 0.273E-01 DAV: 2 -0.676821563358E+03 -0.99968E-03 -0.12354E-02 5248 0.207E-01 0.161E-01 DAV: 3 -0.676821448082E+03 0.11528E-03 -0.29253E-04 2976 0.399E-02 58 F= -.68886352E+03 E0= -.68886352E+03 d E =-.187679E-01 curvature: -1.69 expect dE=-0.737E-01 dE for cont linesearch -0.165E-04 trial: gam= 0.33625 g(F)= 0.406E-01 g(S)= 0.289E-02 ort = 0.283E-02 (trialstep = 0.193E+00) search vector abs. value= 0.138E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676824022045E+03 -0.24587E-02 -0.48823E-01 4480 0.133E+00 0.280E-01 DAV: 2 -0.676824918008E+03 -0.89596E-03 -0.11704E-02 5248 0.202E-01 0.125E-01 DAV: 3 -0.676824788907E+03 0.12910E-03 -0.27445E-04 2976 0.395E-02 59 F= -.68887087E+03 E0= -.68887087E+03 d E =-.734503E-02 trial-energy change: -0.007345 1 .order -0.007424 -0.008564 -0.006285 step: 0.7238(harm= 0.7238) dis= 0.01545 next Energy= -688.879615 (dE=-0.161E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676816126739E+03 0.87913E-02 -0.36360E+00 4224 0.362E+00 0.789E-01 DAV: 2 -0.676822209475E+03 -0.60827E-02 -0.82373E-02 5312 0.539E-01 0.346E-01 DAV: 3 -0.676821334828E+03 0.87465E-03 -0.22666E-03 4000 0.108E-01 60 F= -.68887846E+03 E0= -.68887846E+03 d E =-.149370E-01 curvature: -1.13 expect dE=-0.569E-01 dE for cont linesearch -0.366E-04 trial: gam= 1.29450 g(F)= 0.490E-01 g(S)= 0.147E-02 ort =-0.212E-02 (trialstep = 0.149E+00) search vector abs. value= 0.277E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676823853322E+03 -0.16438E-02 -0.45672E-01 4608 0.125E+00 0.277E-01 DAV: 2 -0.676824528610E+03 -0.67529E-03 -0.95239E-03 5312 0.182E-01 61 F= -.68888469E+03 E0= -.68888469E+03 d E =-.622713E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006227 1 .order -0.006375 -0.007133 -0.005616 step: 0.5974(harm= 0.7022) dis= 0.01893 next Energy= -688.895231 (dE=-0.168E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676819417644E+03 0.44357E-02 -0.42125E+00 4224 0.380E+00 0.821E-01 DAV: 2 -0.676826301956E+03 -0.68843E-02 -0.92751E-02 5184 0.559E-01 0.359E-01 DAV: 3 -0.676825411391E+03 0.89057E-03 -0.24909E-03 4512 0.115E-01 62 F= -.68889465E+03 E0= -.68889465E+03 d E =-.161858E-01 curvature: -1.96 expect dE=-0.603E-01 dE for cont linesearch -0.319E-03 ZBRENT: extrapolating opt : 0.6947 next Energy= -688.894973 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676823471810E+03 0.28301E-02 -0.18760E-01 4608 0.800E-01 0.196E-01 DAV: 2 -0.676823657966E+03 -0.18616E-03 -0.33804E-03 5120 0.113E-01 63 F= -.68889486E+03 E0= -.68889486E+03 d E =-.163991E-01 curvature: -2.01 expect dE=-0.718E-01 dE for cont linesearch -0.156E-05 trial: gam= 0.51405 g(F)= 0.337E-01 g(S)= 0.204E-02 ort = 0.464E-03 (trialstep = 0.258E+00) search vector abs. value= 0.109E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676830438179E+03 -0.69664E-02 -0.51989E-01 4416 0.136E+00 0.359E-01 DAV: 2 -0.676831213511E+03 -0.77533E-03 -0.12831E-02 5312 0.217E-01 0.203E-01 DAV: 3 -0.676831035731E+03 0.17778E-03 -0.51279E-04 3232 0.538E-02 64 F= -.68890278E+03 E0= -.68890278E+03 d E =-.791776E-02 trial-energy change: -0.007918 1 .order -0.008017 -0.009302 -0.006732 step: 0.9353(harm= 0.9353) dis= 0.01845 next Energy= -688.911693 (dE=-0.168E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676832661526E+03 -0.14480E-02 -0.35635E+00 4224 0.357E+00 0.910E-01 DAV: 2 -0.676838116109E+03 -0.54546E-02 -0.89246E-02 5376 0.570E-01 0.521E-01 DAV: 3 -0.676836993466E+03 0.11226E-02 -0.37773E-03 5248 0.135E-01 0.280E-01 DAV: 4 -0.676836686582E+03 0.30688E-03 -0.14627E-03 3520 0.862E-02 65 F= -.68890984E+03 E0= -.68890984E+03 d E =-.149768E-01 curvature: -1.42 expect dE=-0.115E+00 dE for cont linesearch -0.265E-03 trial: gam= 2.41099 g(F)= 0.785E-01 g(S)= 0.266E-02 ort =-0.452E-02 (trialstep = 0.620E-01) search vector abs. value= 0.695E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839434137E+03 -0.24407E-02 -0.22071E-01 4608 0.870E-01 0.201E-01 DAV: 2 -0.676839788666E+03 -0.35453E-03 -0.54523E-03 5120 0.138E-01 66 F= -.68891413E+03 E0= -.68891413E+03 d E =-.429109E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004291 1 .order -0.004218 -0.004356 -0.004080 step: 0.2478(harm= 0.9767) dis= 0.01189 next Energy= -688.944174 (dE=-0.343E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676843840041E+03 -0.44059E-02 -0.19775E+00 4288 0.261E+00 0.580E-01 DAV: 2 -0.676846829420E+03 -0.29894E-02 -0.45098E-02 5248 0.394E-01 0.261E-01 DAV: 3 -0.676846304763E+03 0.52466E-03 -0.12868E-03 3456 0.817E-02 67 F= -.68892421E+03 E0= -.68892421E+03 d E =-.143730E-01 curvature: -1.76 expect dE=-0.946E-01 dE for cont linesearch -0.568E-02 ZBRENT: increasing intervall opt : 0.6196 next Energy= -688.934916 (dE=-0.251E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676836961728E+03 0.98677E-02 -0.78696E+00 4224 0.520E+00 0.113E+00 DAV: 2 -0.676849151796E+03 -0.12190E-01 -0.18020E-01 5216 0.788E-01 0.494E-01 DAV: 3 -0.676847477657E+03 0.16741E-02 -0.59487E-03 5280 0.163E-01 0.286E-01 DAV: 4 -0.676846962330E+03 0.51533E-03 -0.27885E-03 4736 0.115E-01 68 F= -.68893199E+03 E0= -.68893199E+03 d E =-.221512E-01 curvature: -3.32 expect dE=-0.226E+00 dE for cont linesearch -0.180E-03 trial: gam= 0.53353 g(F)= 0.656E-01 g(S)= 0.229E-02 ort =-0.614E-02 (trialstep = 0.173E+00) search vector abs. value= 0.259E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676850996542E+03 -0.35189E-02 -0.70374E-01 4352 0.158E+00 0.446E-01 DAV: 2 -0.676852333673E+03 -0.13371E-02 -0.17208E-02 5312 0.244E-01 0.243E-01 DAV: 3 -0.676852122861E+03 0.21081E-03 -0.63595E-04 3264 0.631E-02 69 F= -.68894160E+03 E0= -.68894160E+03 d E =-.961374E-02 trial-energy change: -0.009614 1 .order -0.009496 -0.011213 -0.007779 step: 0.5666(harm= 0.5666) dis= 0.01478 next Energy= -688.950297 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676843440623E+03 0.88931E-02 -0.35919E+00 4224 0.356E+00 0.106E+00 DAV: 2 -0.676850281099E+03 -0.68405E-02 -0.86489E-02 5344 0.546E-01 0.575E-01 DAV: 3 -0.676849196963E+03 0.10841E-02 -0.36127E-03 5152 0.140E-01 0.258E-01 DAV: 4 -0.676849121308E+03 0.75656E-04 -0.10582E-03 3520 0.729E-02 70 F= -.68894872E+03 E0= -.68894872E+03 d E =-.167291E-01 curvature: -1.14 expect dE=-0.617E-01 dE for cont linesearch -0.447E-03 trial: gam= 0.96269 g(F)= 0.502E-01 g(S)= 0.407E-02 ort =-0.101E-01 (trialstep = 0.238E+00) search vector abs. value= 0.275E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676855534105E+03 -0.63371E-02 -0.10465E+00 4224 0.193E+00 0.402E-01 DAV: 2 -0.676857462797E+03 -0.19287E-02 -0.23599E-02 5216 0.290E-01 0.193E-01 DAV: 3 -0.676857302659E+03 0.16014E-03 -0.54100E-04 3360 0.547E-02 71 F= -.68895792E+03 E0= -.68895792E+03 d E =-.920691E-02 trial-energy change: -0.009207 1 .order -0.009147 -0.010590 -0.007704 step: 0.8719(harm= 0.8719) dis= 0.02331 next Energy= -688.968150 (dE=-0.194E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676850565843E+03 0.68970E-02 -0.73757E+00 4224 0.513E+00 0.107E+00 DAV: 2 -0.676863457349E+03 -0.12892E-01 -0.16045E-01 5344 0.762E-01 0.517E-01 DAV: 3 -0.676862408890E+03 0.10485E-02 -0.45621E-03 5472 0.144E-01 0.296E-01 DAV: 4 -0.676862191497E+03 0.21739E-03 -0.28743E-03 4640 0.115E-01 72 F= -.68896557E+03 E0= -.68896557E+03 d E =-.168577E-01 curvature: -2.69 expect dE=-0.234E+00 dE for cont linesearch -0.149E-02 ZBRENT: interpolating opt : 0.6970 next Energy= -688.966653 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676862447082E+03 -0.38192E-04 -0.55790E-01 4448 0.142E+00 0.252E-01 DAV: 2 -0.676863420172E+03 -0.97309E-03 -0.11994E-02 5248 0.207E-01 0.135E-01 DAV: 3 -0.676863312831E+03 0.10734E-03 -0.24337E-04 2976 0.360E-02 73 F= -.68896593E+03 E0= -.68896593E+03 d E =-.172144E-01 curvature: -1.95 expect dE=-0.117E+00 dE for cont linesearch -0.492E-04 trial: gam= 0.75347 g(F)= 0.569E-01 g(S)= 0.320E-02 ort = 0.264E-02 (trialstep = 0.329E+00) search vector abs. value= 0.220E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676876537523E+03 -0.13117E-01 -0.22275E+00 4224 0.284E+00 0.913E-01 DAV: 2 -0.676880461092E+03 -0.39236E-02 -0.55333E-02 5376 0.444E-01 0.480E-01 DAV: 3 -0.676879836070E+03 0.62502E-03 -0.23657E-03 4768 0.112E-01 74 F= -.68897940E+03 E0= -.68897940E+03 d E =-.134669E-01 trial-energy change: -0.013467 1 .order -0.013244 -0.020438 -0.006051 step: 0.4680(harm= 0.4680) dis= 0.00984 next Energy= -688.980448 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676882141165E+03 -0.16801E-02 -0.38266E-01 4608 0.118E+00 0.412E-01 DAV: 2 -0.676882693271E+03 -0.55211E-03 -0.86386E-03 5376 0.177E-01 75 F= -.68898098E+03 E0= -.68898098E+03 d E =-.150455E-01 curvature: -0.83 expect dE=-0.149E-01 dE for cont linesearch -0.421E-04 trial: gam= 0.34545 g(F)= 0.178E-01 g(S)= 0.566E-04 ort = 0.334E-02 (trialstep = 0.357E+00) search vector abs. value= 0.465E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676888138430E+03 -0.59973E-02 -0.57348E-01 4352 0.142E+00 0.403E-01 DAV: 2 -0.676889035914E+03 -0.89748E-03 -0.13818E-02 5312 0.221E-01 0.209E-01 DAV: 3 -0.676888890385E+03 0.14553E-03 -0.49100E-04 3264 0.533E-02 76 F= -.68898623E+03 E0= -.68898623E+03 d E =-.525627E-02 trial-energy change: -0.005256 1 .order -0.005344 -0.006799 -0.003889 step: 0.8346(harm= 0.8346) dis= 0.00782 next Energy= -688.988920 (dE=-0.794E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676891358219E+03 -0.23223E-02 -0.10226E+00 4352 0.190E+00 0.489E-01 DAV: 2 -0.676892918566E+03 -0.15603E-02 -0.24608E-02 5344 0.293E-01 0.236E-01 DAV: 3 -0.676892677130E+03 0.24144E-03 -0.76097E-04 3296 0.642E-02 77 F= -.68898877E+03 E0= -.68898877E+03 d E =-.779791E-02 curvature: -1.02 expect dE=-0.387E-01 dE for cont linesearch -0.134E-06 trial: gam= 2.19116 g(F)= 0.371E-01 g(S)= 0.863E-03 ort = 0.781E-04 (trialstep = 0.805E-01) search vector abs. value= 0.261E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676895651706E+03 -0.27331E-02 -0.14974E-01 4608 0.728E-01 0.127E-01 DAV: 2 -0.676895870865E+03 -0.21916E-03 -0.29287E-03 4576 0.102E-01 78 F= -.68899171E+03 E0= -.68899171E+03 d E =-.293273E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002933 1 .order -0.002936 -0.003071 -0.002801 step: 0.3218(harm= 0.9161) dis= 0.00719 next Energy= -689.006256 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676901991312E+03 -0.63396E-02 -0.13809E+00 4224 0.221E+00 0.370E-01 DAV: 2 -0.676904234201E+03 -0.22429E-02 -0.29037E-02 5152 0.315E-01 0.174E-01 DAV: 3 -0.676903978491E+03 0.25571E-03 -0.58101E-04 3488 0.570E-02 79 F= -.68899903E+03 E0= -.68899903E+03 d E =-.102604E-01 curvature: -1.55 expect dE=-0.429E-01 dE for cont linesearch -0.415E-02 ZBRENT: increasing intervall opt : 0.8046 next Energy= -689.007752 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676904904962E+03 -0.67076E-03 -0.54855E+00 4224 0.441E+00 0.724E-01 DAV: 2 -0.676913838093E+03 -0.89331E-02 -0.11450E-01 5056 0.626E-01 0.323E-01 DAV: 3 -0.676913022840E+03 0.81525E-03 -0.26116E-03 5056 0.112E-01 80 F= -.68900653E+03 E0= -.68900653E+03 d E =-.177574E-01 curvature: -3.26 expect dE=-0.135E+00 dE for cont linesearch -0.321E-03 trial: gam= 0.76768 g(F)= 0.414E-01 g(S)= 0.114E-03 ort = 0.507E-02 (trialstep = 0.225E+00) search vector abs. value= 0.203E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676919257680E+03 -0.54196E-02 -0.78743E-01 4288 0.168E+00 0.355E-01 DAV: 2 -0.676920612020E+03 -0.13543E-02 -0.17598E-02 5216 0.247E-01 0.228E-01 DAV: 3 -0.676920438898E+03 0.17312E-03 -0.50426E-04 3264 0.544E-02 81 F= -.68901421E+03 E0= -.68901421E+03 d E =-.767871E-02 trial-energy change: -0.007679 1 .order -0.007993 -0.010222 -0.005764 step: 0.5166(harm= 0.5166) dis= 0.01025 next Energy= -689.018252 (dE=-0.117E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676921059930E+03 -0.44791E-03 -0.13326E+00 4224 0.218E+00 0.453E-01 DAV: 2 -0.676923551921E+03 -0.24920E-02 -0.30794E-02 5280 0.323E-01 0.288E-01 DAV: 3 -0.676923264107E+03 0.28781E-03 -0.74717E-04 3424 0.672E-02 82 F= -.68901738E+03 E0= -.68901738E+03 d E =-.108448E-01 curvature: -1.16 expect dE=-0.302E-01 dE for cont linesearch -0.180E-04 trial: gam= 0.80501 g(F)= 0.251E-01 g(S)= 0.105E-02 ort =-0.178E-02 (trialstep = 0.284E+00) search vector abs. value= 0.155E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922196675E+03 0.13552E-02 -0.93957E-01 4288 0.183E+00 0.395E-01 DAV: 2 -0.676923913981E+03 -0.17173E-02 -0.21180E-02 5152 0.269E-01 0.184E-01 DAV: 3 -0.676923786321E+03 0.12766E-03 -0.48432E-04 3296 0.520E-02 83 F= -.68902302E+03 E0= -.68902302E+03 d E =-.564533E-02 trial-energy change: -0.005645 1 .order -0.005812 -0.007004 -0.004620 step: 0.8333(harm= 0.8333) dis= 0.01564 next Energy= -689.027668 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676911265707E+03 0.12648E-01 -0.35535E+00 4224 0.355E+00 0.749E-01 DAV: 2 -0.676917986889E+03 -0.67212E-02 -0.81509E-02 5120 0.528E-01 0.345E-01 DAV: 3 -0.676917472374E+03 0.51451E-03 -0.19126E-03 4288 0.102E-01 84 F= -.68902666E+03 E0= -.68902666E+03 d E =-.928561E-02 curvature: -2.62 expect dE=-0.163E+00 dE for cont linesearch -0.232E-04 trial: gam= 2.02619 g(F)= 0.613E-01 g(S)= 0.999E-03 ort =-0.117E-02 (trialstep = 0.879E-01) search vector abs. value= 0.694E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676917534278E+03 0.45261E-03 -0.44964E-01 4416 0.125E+00 0.227E-01 DAV: 2 -0.676918171356E+03 -0.63708E-03 -0.92414E-03 5120 0.181E-01 85 F= -.68903145E+03 E0= -.68903145E+03 d E =-.478558E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004786 1 .order -0.004853 -0.005264 -0.004442 step: 0.3516(harm= 0.5628) dis= 0.01428 next Energy= -689.043515 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676909938062E+03 0.75962E-02 -0.41667E+00 4224 0.380E+00 0.629E-01 DAV: 2 -0.676916818593E+03 -0.68805E-02 -0.90652E-02 5024 0.552E-01 0.328E-01 DAV: 3 -0.676916142509E+03 0.67608E-03 -0.21985E-03 4832 0.105E-01 86 F= -.68904170E+03 E0= -.68904170E+03 d E =-.150329E-01 curvature: -2.62 expect dE=-0.851E-01 dE for cont linesearch -0.284E-02 ZBRENT: increasing intervall opt : 0.8790 next Energy= -689.043982 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676868437808E+03 0.48381E-01 -0.16583E+01 4224 0.759E+00 0.123E+00 DAV: 2 -0.676895566010E+03 -0.27128E-01 -0.36219E-01 5024 0.111E+00 0.613E-01 DAV: 3 -0.676893394957E+03 0.21711E-02 -0.92840E-03 5536 0.208E-01 0.369E-01 DAV: 4 -0.676892882827E+03 0.51213E-03 -0.62961E-03 5216 0.175E-01 87 F= -.68904303E+03 E0= -.68904303E+03 d E =-.163716E-01 curvature: -2.11 expect dE=-0.197E+00 dE for cont linesearch -0.350E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5874 next Energy= -689.044930 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676901146661E+03 -0.77517E-02 -0.50935E+00 4224 0.422E+00 0.629E-01 DAV: 2 -0.676909855796E+03 -0.87091E-02 -0.11125E-01 5024 0.610E-01 0.324E-01 DAV: 3 -0.676909053099E+03 0.80270E-03 -0.25547E-03 5120 0.108E-01 88 F= -.68904560E+03 E0= -.68904560E+03 d E =-.189348E-01 curvature: -1.95 expect dE=-0.828E-01 dE for cont linesearch -0.610E-04 trial: gam= 0.52896 g(F)= 0.374E-01 g(S)= 0.505E-02 ort = 0.466E-02 (trialstep = 0.188E+00) search vector abs. value= 0.242E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676912425354E+03 -0.25696E-02 -0.73410E-01 4288 0.162E+00 0.332E-01 DAV: 2 -0.676913986318E+03 -0.15610E-02 -0.19154E-02 5216 0.255E-01 0.184E-01 DAV: 3 -0.676913781181E+03 0.20514E-03 -0.56815E-04 3264 0.604E-02 89 F= -.68905204E+03 E0= -.68905204E+03 d E =-.644443E-02 trial-energy change: -0.006444 1 .order -0.006757 -0.008438 -0.005076 step: 0.4714(harm= 0.4714) dis= 0.01136 next Energy= -689.056186 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676912496709E+03 0.14896E-02 -0.15988E+00 4288 0.238E+00 0.532E-01 DAV: 2 -0.676915312624E+03 -0.28159E-02 -0.36525E-02 5312 0.355E-01 0.314E-01 DAV: 3 -0.676914901741E+03 0.41088E-03 -0.10667E-03 3552 0.831E-02 90 F= -.68905576E+03 E0= -.68905576E+03 d E =-.101596E-01 curvature: -1.27 expect dE=-0.388E-01 dE for cont linesearch -0.248E-05 trial: gam= 0.77375 g(F)= 0.273E-01 g(S)= 0.334E-02 ort = 0.688E-03 (trialstep = 0.245E+00) search vector abs. value= 0.176E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676916514358E+03 -0.12017E-02 -0.83633E-01 4352 0.172E+00 0.373E-01 DAV: 2 -0.676917483933E+03 -0.96957E-03 -0.17001E-02 5248 0.242E-01 0.180E-01 DAV: 3 -0.676917228335E+03 0.25560E-03 -0.59849E-04 3264 0.590E-02 91 F= -.68906221E+03 E0= -.68906221E+03 d E =-.645302E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006453 1 .order -0.006734 -0.007613 -0.005855 step: 0.9781(harm= 1.0588) dis= 0.02073 next Energy= -689.072240 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676906068419E+03 0.11416E-01 -0.76095E+00 4224 0.518E+00 0.109E+00 DAV: 2 -0.676915359064E+03 -0.92906E-02 -0.15869E-01 5152 0.742E-01 0.519E-01 DAV: 3 -0.676913106357E+03 0.22527E-02 -0.66041E-03 5376 0.182E-01 0.286E-01 DAV: 4 -0.676912485830E+03 0.62053E-03 -0.22406E-03 4288 0.104E-01 92 F= -.68906992E+03 E0= -.68906992E+03 d E =-.141682E-01 curvature: -2.97 expect dE=-0.167E+00 dE for cont linesearch -0.109E-03 trial: gam= 1.78122 g(F)= 0.558E-01 g(S)= 0.418E-03 ort =-0.255E-02 (trialstep = 0.114E+00) search vector abs. value= 0.607E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676913370694E+03 -0.26434E-03 -0.61568E-01 4544 0.145E+00 0.297E-01 DAV: 2 -0.676914212716E+03 -0.84202E-03 -0.13067E-02 5024 0.210E-01 0.134E-01 DAV: 3 -0.676914067795E+03 0.14492E-03 -0.40901E-04 2912 0.483E-02 93 F= -.68907545E+03 E0= -.68907545E+03 d E =-.552382E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005524 1 .order -0.005494 -0.005876 -0.005112 step: 0.4549(harm= 0.8746) dis= 0.01856 next Energy= -689.092519 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676905734233E+03 0.84785E-02 -0.55276E+00 4224 0.436E+00 0.858E-01 DAV: 2 -0.676913418069E+03 -0.76838E-02 -0.11557E-01 5024 0.621E-01 0.405E-01 DAV: 3 -0.676912034494E+03 0.13836E-02 -0.37157E-03 5376 0.137E-01 0.227E-01 DAV: 4 -0.676911643055E+03 0.39144E-03 -0.14005E-03 3744 0.843E-02 94 F= -.68908490E+03 E0= -.68908490E+03 d E =-.149789E-01 curvature: -3.57 expect dE=-0.119E+00 dE for cont linesearch -0.566E-03 ZBRENT: extrapolating opt : 0.5501 next Energy= -689.085370 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676908620454E+03 0.34140E-02 -0.43306E-01 4608 0.122E+00 0.254E-01 DAV: 2 -0.676909224734E+03 -0.60428E-03 -0.92817E-03 5024 0.176E-01 95 F= -.68908581E+03 E0= -.68908581E+03 d E =-.158898E-01 curvature: -2.94 expect dE=-0.120E+00 dE for cont linesearch -0.132E-03 trial: gam= 0.56097 g(F)= 0.403E-01 g(S)= 0.499E-03 ort = 0.522E-02 (trialstep = 0.201E+00) search vector abs. value= 0.238E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676913474197E+03 -0.48537E-02 -0.77677E-01 4352 0.165E+00 0.389E-01 DAV: 2 -0.676914464302E+03 -0.99010E-03 -0.16885E-02 5248 0.240E-01 0.222E-01 DAV: 3 -0.676914159927E+03 0.30437E-03 -0.47566E-04 3264 0.553E-02 96 F= -.68909328E+03 E0= -.68909328E+03 d E =-.747029E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007470 1 .order -0.007777 -0.008799 -0.006755 step: 0.8040(harm= 0.8650) dis= 0.02124 next Energy= -689.104748 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676907040792E+03 0.74235E-02 -0.69814E+00 4224 0.494E+00 0.107E+00 DAV: 2 -0.676917525407E+03 -0.10485E-01 -0.15630E-01 5280 0.724E-01 0.596E-01 DAV: 3 -0.676915418974E+03 0.21064E-02 -0.41690E-03 5344 0.152E-01 0.322E-01 DAV: 4 -0.676914855760E+03 0.56321E-03 -0.27301E-03 4832 0.111E-01 97 F= -.68910158E+03 E0= -.68910158E+03 d E =-.157646E-01 curvature: -2.33 expect dE=-0.184E+00 dE for cont linesearch -0.448E-03 trial: gam= 2.19492 g(F)= 0.784E-01 g(S)= 0.681E-03 ort =-0.676E-02 (trialstep = 0.640E-01) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676916556282E+03 -0.11373E-02 -0.38742E-01 4608 0.117E+00 0.242E-01 DAV: 2 -0.676917220752E+03 -0.66447E-03 -0.87777E-03 5184 0.169E-01 98 F= -.68910596E+03 E0= -.68910596E+03 d E =-.437787E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004378 1 .order -0.004099 -0.004109 -0.004089 step: 0.2560(harm= 13.1147) dis= 0.01569 next Energy= -689.522564 (dE=-0.421E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676917176146E+03 -0.61986E-03 -0.34313E+00 4288 0.348E+00 0.716E-01 DAV: 2 -0.676922302358E+03 -0.51262E-02 -0.71306E-02 5120 0.486E-01 0.317E-01 DAV: 3 -0.676921398758E+03 0.90360E-03 -0.14743E-03 3872 0.959E-02 99 F= -.68911616E+03 E0= -.68911616E+03 d E =-.145835E-01 curvature: -3.56 expect dE=-0.202E+00 dE for cont linesearch -0.675E-02 ZBRENT: increasing intervall opt : 0.6400 next Energy= -689.128161 (dE=-0.266E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676899171951E+03 0.23130E-01 -0.13618E+01 4224 0.693E+00 0.138E+00 DAV: 2 -0.676920548597E+03 -0.21377E-01 -0.28767E-01 5120 0.972E-01 0.584E-01 DAV: 3 -0.676917627994E+03 0.29206E-02 -0.60433E-03 5504 0.184E-01 0.328E-01 DAV: 4 -0.676916942691E+03 0.68530E-03 -0.52739E-03 5184 0.151E-01 100 F= -.68912369E+03 E0= -.68912369E+03 d E =-.221112E-01 curvature: -6.33 expect dE=-0.549E+00 dE for cont linesearch -0.168E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5354 next Energy= -689.124622 (dE=-0.230E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676918500111E+03 -0.87212E-03 -0.10025E+00 4416 0.189E+00 0.342E-01 DAV: 2 -0.676920047505E+03 -0.15474E-02 -0.20282E-02 5056 0.260E-01 0.153E-01 DAV: 3 -0.676919815440E+03 0.23207E-03 -0.36512E-04 2880 0.458E-02 101 F= -.68912331E+03 E0= -.68912331E+03 d E =-.217298E-01 curvature: -3.51 expect dE=-0.245E+00 dE for cont linesearch -0.159E-03 trial: gam= 0.36323 g(F)= 0.686E-01 g(S)= 0.146E-02 ort = 0.737E-02 (trialstep = 0.158E+00) search vector abs. value= 0.233E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676924544556E+03 -0.44971E-02 -0.59661E-01 4416 0.147E+00 0.445E-01 DAV: 2 -0.676925788399E+03 -0.12438E-02 -0.15917E-02 5344 0.233E-01 0.244E-01 DAV: 3 -0.676925575223E+03 0.21318E-03 -0.51209E-04 3264 0.562E-02 102 F= -.68913259E+03 E0= -.68913259E+03 d E =-.927682E-02 trial-energy change: -0.009277 1 .order -0.009379 -0.011505 -0.007253 step: 0.4282(harm= 0.4282) dis= 0.01087 next Energy= -689.138873 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922468493E+03 0.33199E-02 -0.16894E+00 4352 0.247E+00 0.769E-01 DAV: 2 -0.676925685892E+03 -0.32174E-02 -0.42489E-02 5344 0.381E-01 0.422E-01 DAV: 3 -0.676925116609E+03 0.56928E-03 -0.14702E-03 3616 0.950E-02 103 F= -.68913812E+03 E0= -.68913812E+03 d E =-.148123E-01 curvature: -0.69 expect dE=-0.226E-01 dE for cont linesearch -0.212E-04 trial: gam= 0.58245 g(F)= 0.305E-01 g(S)= 0.235E-02 ort =-0.268E-02 (trialstep = 0.212E+00) search vector abs. value= 0.109E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676929814195E+03 -0.41283E-02 -0.42911E-01 4544 0.126E+00 0.443E-01 DAV: 2 -0.676930391162E+03 -0.57697E-03 -0.10461E-02 5376 0.193E-01 0.214E-01 DAV: 3 -0.676930224631E+03 0.16653E-03 -0.44859E-04 3232 0.483E-02 104 F= -.68914345E+03 E0= -.68914345E+03 d E =-.532999E-02 trial-energy change: -0.005330 1 .order -0.005541 -0.006650 -0.004432 step: 0.6364(harm= 0.6364) dis= 0.01128 next Energy= -689.148091 (dE=-0.997E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676931637877E+03 -0.12467E-02 -0.17329E+00 4352 0.254E+00 0.861E-01 DAV: 2 -0.676934059227E+03 -0.24214E-02 -0.42910E-02 5376 0.392E-01 0.417E-01 DAV: 3 -0.676933351207E+03 0.70802E-03 -0.21378E-03 4704 0.996E-02 105 F= -.68914702E+03 E0= -.68914702E+03 d E =-.889396E-02 curvature: -1.10 expect dE=-0.514E-01 dE for cont linesearch -0.281E-04 trial: gam= 1.29118 g(F)= 0.450E-01 g(S)= 0.148E-02 ort =-0.166E-02 (trialstep = 0.145E+00) search vector abs. value= 0.224E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676940382741E+03 -0.63235E-02 -0.31736E-01 4608 0.109E+00 0.263E-01 DAV: 2 -0.676940574974E+03 -0.19223E-03 -0.69884E-03 5376 0.167E-01 106 F= -.68915249E+03 E0= -.68915249E+03 d E =-.547948E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005479 1 .order -0.005799 -0.006414 -0.005185 step: 0.5782(harm= 0.7544) dis= 0.01491 next Energy= -689.163750 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676952701780E+03 -0.12319E-01 -0.28915E+00 4288 0.328E+00 0.783E-01 DAV: 2 -0.676955089785E+03 -0.23880E-02 -0.64511E-02 5376 0.493E-01 0.383E-01 DAV: 3 -0.676954035245E+03 0.10545E-02 -0.37629E-03 5152 0.131E-01 0.207E-01 DAV: 4 -0.676953728150E+03 0.30709E-03 -0.10428E-03 3264 0.740E-02 107 F= -.68916039E+03 E0= -.68916039E+03 d E =-.133774E-01 curvature: -1.74 expect dE=-0.664E-01 dE for cont linesearch -0.910E-04 trial: gam= 0.60102 g(F)= 0.371E-01 g(S)= 0.948E-03 ort = 0.342E-02 (trialstep = 0.231E+00) search vector abs. value= 0.123E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676958208978E+03 -0.41737E-02 -0.65660E-01 4416 0.156E+00 0.502E-01 DAV: 2 -0.676959557243E+03 -0.13483E-02 -0.17896E-02 5376 0.249E-01 0.290E-01 DAV: 3 -0.676959348565E+03 0.20868E-03 -0.49217E-04 3264 0.531E-02 108 F= -.68916741E+03 E0= -.68916741E+03 d E =-.701639E-02 trial-energy change: -0.007016 1 .order -0.007147 -0.009286 -0.005008 step: 0.5021(harm= 0.5021) dis= 0.00942 next Energy= -689.170472 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676958659665E+03 0.89758E-03 -0.88568E-01 4352 0.181E+00 0.600E-01 DAV: 2 -0.676960364526E+03 -0.17049E-02 -0.22921E-02 5376 0.283E-01 0.350E-01 DAV: 3 -0.676960095156E+03 0.26937E-03 -0.67234E-04 3264 0.619E-02 109 F= -.68916979E+03 E0= -.68916979E+03 d E =-.939305E-02 curvature: -0.77 expect dE=-0.236E-01 dE for cont linesearch -0.138E-04 trial: gam= 0.95488 g(F)= 0.303E-01 g(S)= 0.385E-03 ort =-0.148E-02 (trialstep = 0.251E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676961391894E+03 -0.10274E-02 -0.75322E-01 4416 0.168E+00 0.343E-01 DAV: 2 -0.676962622749E+03 -0.12309E-02 -0.16311E-02 5376 0.241E-01 0.195E-01 DAV: 3 -0.676962460119E+03 0.16263E-03 -0.37592E-04 3264 0.464E-02 110 F= -.68917579E+03 E0= -.68917579E+03 d E =-.600048E-02 trial-energy change: -0.006000 1 .order -0.006175 -0.007333 -0.005017 step: 0.7942(harm= 0.7942) dis= 0.01694 next Energy= -689.181396 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676954041111E+03 0.85816E-02 -0.35526E+00 4224 0.364E+00 0.715E-01 DAV: 2 -0.676959895600E+03 -0.58545E-02 -0.78074E-02 5312 0.530E-01 0.408E-01 DAV: 3 -0.676959104692E+03 0.79091E-03 -0.18529E-03 3904 0.101E-01 111 F= -.68918026E+03 E0= -.68918026E+03 d E =-.104726E-01 curvature: -1.90 expect dE=-0.111E+00 dE for cont linesearch -0.444E-05 trial: gam= 1.68715 g(F)= 0.579E-01 g(S)= 0.462E-03 ort =-0.572E-03 (trialstep = 0.111E+00) search vector abs. value= 0.455E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676961501039E+03 -0.16054E-02 -0.41437E-01 4608 0.124E+00 0.253E-01 DAV: 2 -0.676962027599E+03 -0.52656E-03 -0.84209E-03 5184 0.176E-01 112 F= -.68918580E+03 E0= -.68918580E+03 d E =-.554226E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005542 1 .order -0.005811 -0.006350 -0.005272 step: 0.4425(harm= 0.6517) dis= 0.01721 next Energy= -689.198963 (dE=-0.187E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676960415264E+03 0.10858E-02 -0.38377E+00 4224 0.378E+00 0.788E-01 DAV: 2 -0.676966165739E+03 -0.57505E-02 -0.81563E-02 5280 0.540E-01 0.419E-01 DAV: 3 -0.676965211723E+03 0.95402E-03 -0.21334E-03 4256 0.110E-01 113 F= -.68919681E+03 E0= -.68919681E+03 d E =-.165486E-01 curvature: -2.20 expect dE=-0.865E-01 dE for cont linesearch -0.230E-02 ZBRENT: increasing intervall opt : 1.1062 next Energy= -689.194164 (dE=-0.139E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676923918146E+03 0.42248E-01 -0.15270E+01 4224 0.754E+00 0.154E+00 DAV: 2 -0.676947483718E+03 -0.23566E-01 -0.32805E-01 5280 0.108E+00 0.787E-01 DAV: 3 -0.676944357926E+03 0.31258E-02 -0.87342E-03 5536 0.212E-01 0.433E-01 DAV: 4 -0.676943691246E+03 0.66668E-03 -0.54645E-03 5184 0.157E-01 114 F= -.68919076E+03 E0= -.68919076E+03 d E =-.105050E-01 curvature: 2.52 expect dE= 0.499E+00 dE for cont linesearch 0.116E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6567 next Energy= -689.199146 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676953043021E+03 -0.86851E-02 -0.70300E+00 4224 0.513E+00 0.977E-01 DAV: 2 -0.676964211303E+03 -0.11168E-01 -0.15074E-01 5280 0.734E-01 0.521E-01 DAV: 3 -0.676962668162E+03 0.15431E-02 -0.39630E-03 5280 0.140E-01 0.307E-01 DAV: 4 -0.676962231948E+03 0.43621E-03 -0.22716E-03 4032 0.105E-01 115 F= -.68919885E+03 E0= -.68919885E+03 d E =-.185897E-01 curvature: -0.51 expect dE=-0.323E-01 dE for cont linesearch -0.407E-04 trial: gam= 0.93966 g(F)= 0.629E-01 g(S)= 0.867E-03 ort = 0.604E-02 (trialstep = 0.210E+00) search vector abs. value= 0.477E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676964746126E+03 -0.20780E-02 -0.15509E+00 4224 0.239E+00 0.585E-01 DAV: 2 -0.676967603515E+03 -0.28574E-02 -0.38479E-02 5376 0.370E-01 0.303E-01 DAV: 3 -0.676967173847E+03 0.42967E-03 -0.11005E-03 3360 0.801E-02 116 F= -.68920908E+03 E0= -.68920908E+03 d E =-.102317E-01 trial-energy change: -0.010232 1 .order -0.010868 -0.014563 -0.007173 step: 0.4133(harm= 0.4133) dis= 0.01607 next Energy= -689.213197 (dE=-0.143E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676963149529E+03 0.44540E-02 -0.14414E+00 4224 0.230E+00 0.596E-01 DAV: 2 -0.676965605297E+03 -0.24558E-02 -0.34474E-02 5376 0.351E-01 0.321E-01 DAV: 3 -0.676965244742E+03 0.36056E-03 -0.10447E-03 3360 0.778E-02 117 F= -.68921228E+03 E0= -.68921228E+03 d E =-.134286E-01 curvature: -1.42 expect dE=-0.649E-01 dE for cont linesearch -0.169E-04 trial: gam= 0.71169 g(F)= 0.418E-01 g(S)= 0.395E-02 ort = 0.238E-02 (trialstep = 0.250E+00) search vector abs. value= 0.291E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676968717213E+03 -0.31119E-02 -0.12870E+00 4224 0.220E+00 0.516E-01 DAV: 2 -0.676970482489E+03 -0.17653E-02 -0.29347E-02 5344 0.328E-01 0.211E-01 DAV: 3 -0.676970109055E+03 0.37343E-03 -0.10571E-03 3264 0.737E-02 118 F= -.68922218E+03 E0= -.68922218E+03 d E =-.990473E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009905 1 .order -0.010406 -0.011878 -0.008934 step: 1.0019(harm= 1.0104) dis= 0.03019 next Energy= -689.236236 (dE=-0.240E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676952502885E+03 0.17980E-01 -0.11631E+01 4224 0.660E+00 0.154E+00 DAV: 2 -0.676968725118E+03 -0.16222E-01 -0.26599E-01 5344 0.984E-01 0.633E-01 DAV: 3 -0.676965346792E+03 0.33783E-02 -0.10983E-02 5504 0.225E-01 0.348E-01 DAV: 4 -0.676964404787E+03 0.94200E-03 -0.43642E-03 5152 0.145E-01 119 F= -.68923160E+03 E0= -.68923160E+03 d E =-.193231E-01 curvature: -3.09 expect dE=-0.388E+00 dE for cont linesearch -0.108E-02 ZBRENT: interpolating opt : 0.8363 next Energy= -689.232435 (dE=-0.202E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676967565961E+03 -0.22192E-02 -0.56818E-01 4320 0.146E+00 0.298E-01 DAV: 2 -0.676968423441E+03 -0.85748E-03 -0.13063E-02 5312 0.216E-01 0.135E-01 DAV: 3 -0.676968242897E+03 0.18054E-03 -0.38935E-04 2688 0.463E-02 120 F= -.68923210E+03 E0= -.68923210E+03 d E =-.198283E-01 curvature: -2.39 expect dE=-0.212E+00 dE for cont linesearch -0.808E-06 trial: gam= 1.88853 g(F)= 0.880E-01 g(S)= 0.101E-02 ort =-0.314E-03 (trialstep = 0.950E-01) search vector abs. value= 0.112E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676973050341E+03 -0.46269E-02 -0.68988E-01 4288 0.160E+00 0.361E-01 DAV: 2 -0.676974188875E+03 -0.11385E-02 -0.16302E-02 5312 0.242E-01 0.155E-01 DAV: 3 -0.676973996505E+03 0.19237E-03 -0.49817E-04 3104 0.528E-02 121 F= -.68923984E+03 E0= -.68923984E+03 d E =-.773972E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007740 1 .order -0.007791 -0.008400 -0.007182 step: 0.3801(harm= 0.6551) dis= 0.02251 next Energy= -689.261059 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676973976780E+03 0.21210E-03 -0.60886E+00 4224 0.476E+00 0.110E+00 DAV: 2 -0.676982743458E+03 -0.87667E-02 -0.13746E-01 5344 0.706E-01 0.486E-01 DAV: 3 -0.676981081298E+03 0.16622E-02 -0.54644E-03 5312 0.161E-01 0.269E-01 DAV: 4 -0.676980602195E+03 0.47910E-03 -0.21618E-03 4160 0.103E-01 122 F= -.68925242E+03 E0= -.68925242E+03 d E =-.203110E-01 curvature: -3.16 expect dE=-0.115E+00 dE for cont linesearch -0.535E-03 ZBRENT: extrapolating opt : 0.4437 next Energy= -689.252855 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676979530949E+03 0.15503E-02 -0.30435E-01 4608 0.106E+00 0.273E-01 DAV: 2 -0.676979982351E+03 -0.45140E-03 -0.73949E-03 5280 0.164E-01 123 F= -.68925313E+03 E0= -.68925313E+03 d E =-.210240E-01 curvature: -2.59 expect dE=-0.112E+00 dE for cont linesearch -0.113E-03 trial: gam= 0.44899 g(F)= 0.414E-01 g(S)= 0.176E-02 ort = 0.701E-02 (trialstep = 0.165E+00) search vector abs. value= 0.276E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676985255390E+03 -0.57244E-02 -0.45785E-01 4224 0.129E+00 0.327E-01 DAV: 2 -0.676986042393E+03 -0.78700E-03 -0.10532E-02 5248 0.191E-01 0.167E-01 DAV: 3 -0.676985908678E+03 0.13371E-03 -0.29340E-04 2752 0.442E-02 124 F= -.68925971E+03 E0= -.68925971E+03 d E =-.658351E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006584 1 .order -0.006744 -0.007626 -0.005861 step: 0.6591(harm= 0.7120) dis= 0.01864 next Energy= -689.269606 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676985824423E+03 0.21797E-03 -0.41112E+00 4224 0.388E+00 0.926E-01 DAV: 2 -0.676993520796E+03 -0.76964E-02 -0.96402E-02 5280 0.577E-01 0.449E-01 DAV: 3 -0.676992525287E+03 0.99551E-03 -0.27405E-03 4832 0.129E-01 125 F= -.68926829E+03 E0= -.68926829E+03 d E =-.151655E-01 curvature: -2.10 expect dE=-0.153E+00 dE for cont linesearch -0.381E-06 trial: gam= 1.76974 g(F)= 0.725E-01 g(S)= 0.358E-03 ort =-0.224E-03 (trialstep = 0.777E-01) search vector abs. value= 0.937E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676996426317E+03 -0.29055E-02 -0.35367E-01 4576 0.114E+00 0.226E-01 DAV: 2 -0.676996898719E+03 -0.47240E-03 -0.68435E-03 5184 0.158E-01 126 F= -.68927363E+03 E0= -.68927363E+03 d E =-.533534E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005335 1 .order -0.005443 -0.005627 -0.005259 step: 0.3108(harm= 1.1876) dis= 0.01634 next Energy= -689.311295 (dE=-0.430E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677003243978E+03 -0.68177E-02 -0.32572E+00 4224 0.345E+00 0.622E-01 DAV: 2 -0.677008301351E+03 -0.50574E-02 -0.65506E-02 5216 0.478E-01 0.323E-01 DAV: 3 -0.677007530288E+03 0.77106E-03 -0.14009E-03 3552 0.978E-02 127 F= -.68928713E+03 E0= -.68928713E+03 d E =-.188334E-01 curvature: -2.89 expect dE=-0.172E+00 dE for cont linesearch -0.848E-02 ZBRENT: increasing intervall opt : 0.7770 next Energy= -689.304492 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676997687156E+03 0.10614E-01 -0.12942E+01 4224 0.688E+00 0.119E+00 DAV: 2 -0.677018344644E+03 -0.20657E-01 -0.26356E-01 5184 0.959E-01 0.590E-01 DAV: 3 -0.677015840023E+03 0.25046E-02 -0.60248E-03 5280 0.187E-01 0.335E-01 DAV: 4 -0.677015339601E+03 0.50042E-03 -0.52932E-03 5184 0.152E-01 128 F= -.68930058E+03 E0= -.68930058E+03 d E =-.322813E-01 curvature: -5.91 expect dE=-0.673E+00 dE for cont linesearch -0.102E-04 trial: gam= 1.19759 g(F)= 0.113E+00 g(S)= 0.753E-03 ort =-0.127E-02 (trialstep = 0.140E+00) search vector abs. value= 0.145E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677024464587E+03 -0.86246E-02 -0.19793E+00 4288 0.267E+00 0.572E-01 DAV: 2 -0.677028065445E+03 -0.36009E-02 -0.45907E-02 5216 0.397E-01 0.276E-01 DAV: 3 -0.677027548286E+03 0.51716E-03 -0.10263E-03 3488 0.898E-02 129 F= -.68931519E+03 E0= -.68931519E+03 d E =-.146149E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.014615 1 .order -0.014163 -0.015745 -0.012581 step: 0.5605(harm= 0.6973) dis= 0.03870 next Energy= -689.339752 (dE=-0.392E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677006929967E+03 0.21135E-01 -0.17517E+01 4224 0.795E+00 0.171E+00 DAV: 2 -0.677036402482E+03 -0.29473E-01 -0.38325E-01 5248 0.116E+00 0.822E-01 DAV: 3 -0.677032086913E+03 0.43156E-02 -0.92999E-03 5376 0.242E-01 0.460E-01 DAV: 4 -0.677030914332E+03 0.11726E-02 -0.69636E-03 5216 0.193E-01 0.117E-01 DAV: 5 -0.677030813635E+03 0.10070E-03 -0.13661E-03 3552 0.984E-02 130 F= -.68932561E+03 E0= -.68932561E+03 d E =-.250308E-01 curvature: -4.24 expect dE=-0.600E+00 dE for cont linesearch -0.296E-02 ZBRENT: interpolating opt : 0.4505 next Energy= -689.327358 (dE=-0.268E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677033040665E+03 -0.21263E-02 -0.12065E+00 4288 0.209E+00 0.444E-01 DAV: 2 -0.677035005931E+03 -0.19653E-02 -0.26352E-02 5184 0.305E-01 0.216E-01 DAV: 3 -0.677034697951E+03 0.30798E-03 -0.59584E-04 3072 0.625E-02 131 F= -.68932763E+03 E0= -.68932763E+03 d E =-.270534E-01 curvature: -2.51 expect dE=-0.210E+00 dE for cont linesearch -0.985E-04 trial: gam= 0.93602 g(F)= 0.827E-01 g(S)= 0.948E-03 ort =-0.755E-02 (trialstep = 0.202E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043010452E+03 -0.80045E-02 -0.32694E+00 4224 0.340E+00 0.620E-01 DAV: 2 -0.677048404869E+03 -0.53944E-02 -0.70172E-02 5152 0.490E-01 0.341E-01 DAV: 3 -0.677047640788E+03 0.76408E-03 -0.16670E-03 3680 0.106E-01 132 F= -.68934129E+03 E0= -.68934129E+03 d E =-.136580E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013658 1 .order -0.013660 -0.015485 -0.011835 step: 0.8088(harm= 0.8577) dis= 0.05781 next Energy= -689.360475 (dE=-0.328E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677019028911E+03 0.29376E-01 -0.28871E+01 4224 0.101E+01 0.189E+00 DAV: 2 -0.677064231493E+03 -0.45203E-01 -0.59894E-01 5184 0.143E+00 0.105E+00 DAV: 3 -0.677058124915E+03 0.61066E-02 -0.15876E-02 5376 0.305E-01 0.583E-01 DAV: 4 -0.677056947660E+03 0.11773E-02 -0.98277E-03 5184 0.207E-01 0.145E-01 DAV: 5 -0.677056873310E+03 0.74351E-04 -0.13431E-03 3808 0.969E-02 133 F= -.68935262E+03 E0= -.68935262E+03 d E =-.249908E-01 curvature: -7.48 expect dE=-0.159E+01 dE for cont linesearch -0.169E-02 ZBRENT: interpolating opt : 0.6698 next Energy= -689.353829 (dE=-0.262E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677056744939E+03 0.20272E-03 -0.15195E+00 4224 0.232E+00 0.437E-01 DAV: 2 -0.677058980527E+03 -0.22356E-02 -0.31314E-02 5184 0.330E-01 0.238E-01 DAV: 3 -0.677058621023E+03 0.35950E-03 -0.79164E-04 3232 0.712E-02 134 F= -.68935390E+03 E0= -.68935390E+03 d E =-.262672E-01 curvature: -5.37 expect dE=-0.814E+00 dE for cont linesearch -0.486E-04 trial: gam= 1.62634 g(F)= 0.150E+00 g(S)= 0.136E-02 ort =-0.349E-02 (trialstep = 0.108E+00) search vector abs. value= 0.369E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677071416428E+03 -0.12436E-01 -0.22263E+00 4224 0.279E+00 0.468E-01 DAV: 2 -0.677074855257E+03 -0.34388E-02 -0.44987E-02 5024 0.391E-01 0.251E-01 DAV: 3 -0.677074345286E+03 0.50997E-03 -0.12197E-03 3904 0.896E-02 135 F= -.68936904E+03 E0= -.68936904E+03 d E =-.151461E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015146 1 .order -0.015042 -0.015702 -0.014382 step: 0.4302(harm= 1.2788) dis= 0.05342 next Energy= -689.447244 (dE=-0.933E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677084009061E+03 -0.91538E-02 -0.19657E+01 4224 0.830E+00 0.144E+00 DAV: 2 -0.677112440567E+03 -0.28432E-01 -0.38590E-01 5120 0.115E+00 0.772E-01 DAV: 3 -0.677108225635E+03 0.42149E-02 -0.11921E-02 5312 0.266E-01 0.416E-01 DAV: 4 -0.677107426688E+03 0.79895E-03 -0.58676E-03 5216 0.161E-01 136 F= -.68940031E+03 E0= -.68940031E+03 d E =-.464120E-01 curvature: -7.69 expect dE=-0.835E+00 dE for cont linesearch -0.502E-02 ZBRENT: increasing intervall opt : 1.0755 next Energy= -689.377421 (dE=-0.235E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676992616261E+03 0.11561E+00 -0.78435E+01 4224 0.166E+01 0.285E+00 DAV: 2 -0.677112909811E+03 -0.12029E+00 -0.15828E+00 5152 0.231E+00 0.153E+00 DAV: 3 -0.677095536359E+03 0.17373E-01 -0.48385E-02 5280 0.539E-01 0.844E-01 DAV: 4 -0.677092116523E+03 0.34198E-02 -0.23123E-02 5216 0.317E-01 0.275E-01 DAV: 5 -0.677091999167E+03 0.11736E-03 -0.34956E-03 5024 0.158E-01 137 F= -.68938031E+03 E0= -.68938031E+03 d E =-.264180E-01 curvature: 35.03 expect dE= 0.218E+02 dE for cont linesearch 0.172E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6027 next Energy= -689.404545 (dE=-0.506E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677064727750E+03 0.27389E-01 -0.42148E+01 4224 0.122E+01 0.213E+00 DAV: 2 -0.677126920219E+03 -0.62192E-01 -0.84627E-01 5152 0.170E+00 0.111E+00 DAV: 3 -0.677117220816E+03 0.96994E-02 -0.26512E-02 5280 0.396E-01 0.592E-01 DAV: 4 -0.677115353676E+03 0.18671E-02 -0.12465E-02 5248 0.231E-01 0.195E-01 DAV: 5 -0.677115267083E+03 0.86593E-04 -0.16765E-03 4256 0.110E-01 138 F= -.68940707E+03 E0= -.68940707E+03 d E =-.531718E-01 curvature: -0.86 expect dE=-0.152E+00 dE for cont linesearch -0.450E-04 trial: gam= 0.96575 g(F)= 0.169E+00 g(S)= 0.804E-02 ort = 0.139E-01 (trialstep = 0.207E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677126993559E+03 -0.11640E-01 -0.91929E+00 4224 0.571E+00 0.125E+00 DAV: 2 -0.677142057610E+03 -0.15064E-01 -0.19099E-01 5248 0.805E-01 0.570E-01 DAV: 3 -0.677139759744E+03 0.22979E-02 -0.50994E-03 5152 0.175E-01 0.305E-01 DAV: 4 -0.677139301132E+03 0.45861E-03 -0.26215E-03 4512 0.113E-01 139 F= -.68943692E+03 E0= -.68943692E+03 d E =-.298501E-01 trial-energy change: -0.029850 1 .order -0.028767 -0.039276 -0.018258 step: 0.3860(harm= 0.3860) dis= 0.04872 next Energy= -689.443766 (dE=-0.367E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677134345565E+03 0.54142E-02 -0.69294E+00 4224 0.496E+00 0.111E+00 DAV: 2 -0.677146097912E+03 -0.11752E-01 -0.14588E-01 5248 0.701E-01 0.508E-01 DAV: 3 -0.677144487445E+03 0.16105E-02 -0.39195E-03 5184 0.155E-01 0.272E-01 DAV: 4 -0.677144209927E+03 0.27752E-03 -0.19458E-03 4224 0.980E-02 140 F= -.68944671E+03 E0= -.68944671E+03 d E =-.396378E-01 curvature: -3.70 expect dE=-0.317E+00 dE for cont linesearch -0.316E-04 trial: gam= 0.44476 g(F)= 0.787E-01 g(S)= 0.688E-02 ort = 0.558E-02 (trialstep = 0.242E+00) search vector abs. value= 0.812E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146305954E+03 -0.18185E-02 -0.29970E+00 4224 0.321E+00 0.705E-01 DAV: 2 -0.677150831711E+03 -0.45258E-02 -0.63070E-02 5216 0.455E-01 0.340E-01 DAV: 3 -0.677150103941E+03 0.72777E-03 -0.20470E-03 4448 0.106E-01 141 F= -.68946329E+03 E0= -.68946329E+03 d E =-.165881E-01 trial-energy change: -0.016588 1 .order -0.016272 -0.021343 -0.011202 step: 0.5103(harm= 0.5103) dis= 0.03156 next Energy= -689.469165 (dE=-0.225E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140156542E+03 0.10675E-01 -0.36126E+00 4224 0.352E+00 0.802E-01 DAV: 2 -0.677145208616E+03 -0.50521E-02 -0.72823E-02 5216 0.491E-01 0.391E-01 DAV: 3 -0.677144317346E+03 0.89127E-03 -0.26241E-03 4800 0.118E-01 142 F= -.68946920E+03 E0= -.68946920E+03 d E =-.224936E-01 curvature: -2.35 expect dE=-0.170E+00 dE for cont linesearch -0.374E-05 trial: gam= 0.95340 g(F)= 0.699E-01 g(S)= 0.226E-02 ort =-0.114E-02 (trialstep = 0.296E+00) search vector abs. value= 0.808E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677149128106E+03 -0.39195E-02 -0.36741E+00 4224 0.359E+00 0.762E-01 DAV: 2 -0.677154305671E+03 -0.51776E-02 -0.74405E-02 5216 0.508E-01 0.362E-01 DAV: 3 -0.677153536322E+03 0.76935E-03 -0.21091E-03 4192 0.110E-01 143 F= -.68948674E+03 E0= -.68948674E+03 d E =-.175420E-01 trial-energy change: -0.017542 1 .order -0.017979 -0.021050 -0.014907 step: 1.0143(harm= 1.0143) dis= 0.06811 next Energy= -689.505263 (dE=-0.361E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677120611196E+03 0.33694E-01 -0.21628E+01 4224 0.873E+00 0.184E+00 DAV: 2 -0.677151548163E+03 -0.30937E-01 -0.44909E-01 5216 0.124E+00 0.896E-01 DAV: 3 -0.677146820766E+03 0.47274E-02 -0.12837E-02 5312 0.265E-01 0.487E-01 DAV: 4 -0.677145864470E+03 0.95630E-03 -0.72933E-03 5280 0.186E-01 144 F= -.68949843E+03 E0= -.68949843E+03 d E =-.292291E-01 curvature: -5.77 expect dE=-0.104E+01 dE for cont linesearch -0.389E-02 ZBRENT: interpolating opt : 0.7867 next Energy= -689.501087 (dE=-0.319E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150748241E+03 -0.39275E-02 -0.21727E+00 4256 0.277E+00 0.539E-01 DAV: 2 -0.677153746050E+03 -0.29978E-02 -0.43488E-02 5184 0.388E-01 0.265E-01 DAV: 3 -0.677153204203E+03 0.54185E-03 -0.11039E-03 3488 0.800E-02 145 F= -.68949976E+03 E0= -.68949976E+03 d E =-.305629E-01 curvature: -3.94 expect dE=-0.452E+00 dE for cont linesearch -0.314E-04 trial: gam= 1.48494 g(F)= 0.107E+00 g(S)= 0.763E-02 ort = 0.254E-02 (trialstep = 0.167E+00) search vector abs. value= 0.190E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677160974616E+03 -0.72286E-02 -0.29124E+00 4224 0.317E+00 0.590E-01 DAV: 2 -0.677166096019E+03 -0.51214E-02 -0.63105E-02 5184 0.458E-01 0.341E-01 DAV: 3 -0.677165493785E+03 0.60223E-03 -0.13732E-03 4160 0.911E-02 146 F= -.68951556E+03 E0= -.68951556E+03 d E =-.157946E-01 trial-energy change: -0.015795 1 .order -0.015797 -0.019835 -0.011759 step: 0.4109(harm= 0.4109) dis= 0.04306 next Energy= -689.524121 (dE=-0.244E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677159156937E+03 0.69391E-02 -0.60438E+00 4224 0.455E+00 0.898E-01 DAV: 2 -0.677168996033E+03 -0.98391E-02 -0.12528E-01 5184 0.647E-01 0.525E-01 DAV: 3 -0.677167899025E+03 0.10970E-02 -0.30635E-03 5120 0.131E-01 0.288E-01 DAV: 4 -0.677167729212E+03 0.16981E-03 -0.18925E-03 4096 0.976E-02 147 F= -.68952262E+03 E0= -.68952262E+03 d E =-.228567E-01 curvature: -3.30 expect dE=-0.230E+00 dE for cont linesearch -0.503E-03 ZBRENT: interpolating opt : 0.3633 next Energy= -689.523024 (dE=-0.233E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677168505258E+03 -0.60623E-03 -0.23071E-01 4544 0.894E-01 0.170E-01 DAV: 2 -0.677168855663E+03 -0.35041E-03 -0.46258E-03 4832 0.126E-01 148 F= -.68952283E+03 E0= -.68952283E+03 d E =-.230662E-01 curvature: -2.66 expect dE=-0.147E+00 dE for cont linesearch -0.517E-04 trial: gam= 0.41435 g(F)= 0.535E-01 g(S)= 0.170E-02 ort = 0.609E-02 (trialstep = 0.206E+00) search vector abs. value= 0.387E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677172977468E+03 -0.44722E-02 -0.11377E+00 4224 0.194E+00 0.442E-01 DAV: 2 -0.677174992203E+03 -0.20147E-02 -0.25911E-02 5312 0.288E-01 0.192E-01 DAV: 3 -0.677174735284E+03 0.25692E-03 -0.64659E-04 3328 0.621E-02 149 F= -.68953229E+03 E0= -.68953229E+03 d E =-.946423E-02 trial-energy change: -0.009464 1 .order -0.009740 -0.011927 -0.007553 step: 0.5631(harm= 0.5631) dis= 0.02487 next Energy= -689.539090 (dE=-0.163E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677170097513E+03 0.48947E-02 -0.33497E+00 4224 0.333E+00 0.773E-01 DAV: 2 -0.677175504684E+03 -0.54072E-02 -0.72428E-02 5312 0.484E-01 0.341E-01 DAV: 3 -0.677174725724E+03 0.77896E-03 -0.22232E-03 5056 0.108E-01 150 F= -.68953837E+03 E0= -.68953837E+03 d E =-.155414E-01 curvature: -1.89 expect dE=-0.100E+00 dE for cont linesearch -0.514E-05 trial: gam= 0.99470 g(F)= 0.519E-01 g(S)= 0.123E-02 ort =-0.103E-02 (trialstep = 0.248E+00) search vector abs. value= 0.434E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677177965472E+03 -0.24608E-02 -0.17670E+00 4224 0.241E+00 0.540E-01 DAV: 2 -0.677180532462E+03 -0.25670E-02 -0.36309E-02 5248 0.344E-01 0.247E-01 DAV: 3 -0.677180241364E+03 0.29110E-03 -0.11938E-03 3520 0.782E-02 151 F= -.68954889E+03 E0= -.68954889E+03 d E =-.105199E-01 trial-energy change: -0.010520 1 .order -0.010589 -0.012914 -0.008265 step: 0.6881(harm= 0.6881) dis= 0.03205 next Energy= -689.556305 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677170252233E+03 0.10280E-01 -0.55926E+00 4224 0.429E+00 0.943E-01 DAV: 2 -0.677178590857E+03 -0.83386E-02 -0.11626E-01 5248 0.612E-01 0.428E-01 DAV: 3 -0.677177600929E+03 0.98993E-03 -0.38523E-03 5248 0.135E-01 152 F= -.68955498E+03 E0= -.68955498E+03 d E =-.166149E-01 curvature: -2.87 expect dE=-0.159E+00 dE for cont linesearch -0.221E-03 trial: gam= 1.09980 g(F)= 0.530E-01 g(S)= 0.252E-02 ort =-0.579E-02 (trialstep = 0.257E+00) search vector abs. value= 0.568E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677181363101E+03 -0.27722E-02 -0.25748E+00 4224 0.290E+00 0.660E-01 DAV: 2 -0.677185566619E+03 -0.42035E-02 -0.53238E-02 5216 0.410E-01 0.301E-01 DAV: 3 -0.677185050544E+03 0.51608E-03 -0.13462E-03 3808 0.866E-02 153 F= -.68956424E+03 E0= -.68956424E+03 d E =-.925526E-02 trial-energy change: -0.009255 1 .order -0.009482 -0.012615 -0.006348 step: 0.5168(harm= 0.5168) dis= 0.02807 next Energy= -689.567681 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677181500440E+03 0.40662E-02 -0.26287E+00 4224 0.293E+00 0.655E-01 DAV: 2 -0.677185909890E+03 -0.44095E-02 -0.54471E-02 5216 0.411E-01 0.308E-01 DAV: 3 -0.677185384775E+03 0.52512E-03 -0.11856E-03 3776 0.814E-02 154 F= -.68956634E+03 E0= -.68956634E+03 d E =-.113567E-01 curvature: -2.99 expect dE=-0.154E+00 dE for cont linesearch -0.984E-04 trial: gam= 0.80494 g(F)= 0.490E-01 g(S)= 0.246E-02 ort =-0.433E-02 (trialstep = 0.309E+00) search vector abs. value= 0.413E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677188870813E+03 -0.29609E-02 -0.29193E+00 4224 0.309E+00 0.774E-01 DAV: 2 -0.677194057617E+03 -0.51868E-02 -0.64987E-02 5280 0.454E-01 0.362E-01 DAV: 3 -0.677193399800E+03 0.65782E-03 -0.16790E-03 4480 0.994E-02 155 F= -.68957613E+03 E0= -.68957613E+03 d E =-.979075E-02 trial-energy change: -0.009791 1 .order -0.009950 -0.014803 -0.005096 step: 0.4708(harm= 0.4708) dis= 0.02061 next Energy= -689.577629 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677192445837E+03 0.16118E-02 -0.79412E-01 4288 0.161E+00 0.416E-01 DAV: 2 -0.677193704224E+03 -0.12584E-02 -0.16918E-02 5312 0.235E-01 0.205E-01 DAV: 3 -0.677193505257E+03 0.19897E-03 -0.49121E-04 3232 0.573E-02 156 F= -.68957716E+03 E0= -.68957716E+03 d E =-.108183E-01 curvature: -2.03 expect dE=-0.771E-01 dE for cont linesearch -0.510E-07 trial: gam= 0.59946 g(F)= 0.361E-01 g(S)= 0.194E-02 ort =-0.102E-03 (trialstep = 0.341E+00) search vector abs. value= 0.186E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677195625446E+03 -0.19212E-02 -0.18548E+00 4288 0.244E+00 0.604E-01 DAV: 2 -0.677198763300E+03 -0.31379E-02 -0.40957E-02 5280 0.352E-01 0.214E-01 DAV: 3 -0.677198421414E+03 0.34189E-03 -0.11706E-03 3584 0.740E-02 157 F= -.68958605E+03 E0= -.68958605E+03 d E =-.889007E-02 trial-energy change: -0.008890 1 .order -0.008928 -0.012970 -0.004886 step: 0.5474(harm= 0.5474) dis= 0.01396 next Energy= -689.587565 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677196480022E+03 0.22833E-02 -0.66723E-01 4288 0.146E+00 0.378E-01 DAV: 2 -0.677197483583E+03 -0.10036E-02 -0.13811E-02 5280 0.207E-01 0.143E-01 DAV: 3 -0.677197357543E+03 0.12604E-03 -0.47757E-04 3168 0.476E-02 158 F= -.68958738E+03 E0= -.68958738E+03 d E =-.102186E-01 curvature: -1.34 expect dE=-0.421E-01 dE for cont linesearch -0.372E-06 trial: gam= 0.83666 g(F)= 0.310E-01 g(S)= 0.404E-03 ort =-0.227E-03 (trialstep = 0.382E+00) search vector abs. value= 0.161E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677199584658E+03 -0.21011E-02 -0.24271E+00 4224 0.281E+00 0.658E-01 DAV: 2 -0.677203644307E+03 -0.40596E-02 -0.53648E-02 5344 0.415E-01 0.293E-01 DAV: 3 -0.677203069324E+03 0.57498E-03 -0.14835E-03 3776 0.900E-02 159 F= -.68959427E+03 E0= -.68959427E+03 d E =-.688712E-02 trial-energy change: -0.006887 1 .order -0.007139 -0.011933 -0.002345 step: 0.4759(harm= 0.4759) dis= 0.01031 next Energy= -689.594804 (dE=-0.743E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677202613927E+03 0.10304E-02 -0.13744E-01 4672 0.668E-01 0.180E-01 DAV: 2 -0.677202738595E+03 -0.12467E-03 -0.25870E-03 4640 0.977E-02 160 F= -.68959422E+03 E0= -.68959422E+03 d E =-.683792E-02 curvature: -1.23 expect dE=-0.282E-01 dE for cont linesearch -0.310E-04 trial: gam= 0.76362 g(F)= 0.216E-01 g(S)= 0.132E-02 ort =-0.202E-02 (trialstep = 0.401E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677209242484E+03 -0.66286E-02 -0.18638E+00 4288 0.242E+00 0.495E-01 DAV: 2 -0.677212371921E+03 -0.31294E-02 -0.40318E-02 5344 0.349E-01 0.211E-01 DAV: 3 -0.677211968615E+03 0.40331E-03 -0.89267E-04 3328 0.717E-02 161 F= -.68960020E+03 E0= -.68960020E+03 d E =-.598278E-02 trial-energy change: -0.005983 1 .order -0.006149 -0.008577 -0.003722 step: 0.7086(harm= 0.7086) dis= 0.01197 next Energy= -689.601792 (dE=-0.758E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677213855372E+03 -0.14835E-02 -0.10757E+00 4288 0.184E+00 0.384E-01 DAV: 2 -0.677215540353E+03 -0.16850E-02 -0.22348E-02 5344 0.262E-01 0.164E-01 DAV: 3 -0.677215326509E+03 0.21384E-03 -0.55219E-04 3232 0.552E-02 162 F= -.68960106E+03 E0= -.68960106E+03 d E =-.683948E-02 curvature: -1.89 expect dE=-0.679E-01 dE for cont linesearch -0.322E-04 trial: gam= 1.46622 g(F)= 0.346E-01 g(S)= 0.135E-02 ort =-0.139E-02 (trialstep = 0.190E+00) search vector abs. value= 0.277E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677222248084E+03 -0.67077E-02 -0.91652E-01 4288 0.170E+00 0.339E-01 DAV: 2 -0.677223656059E+03 -0.14080E-02 -0.19723E-02 5184 0.244E-01 0.150E-01 DAV: 3 -0.677223488321E+03 0.16774E-03 -0.46268E-04 2944 0.501E-02 163 F= -.68960640E+03 E0= -.68960640E+03 d E =-.534167E-02 trial-energy change: -0.005342 1 .order -0.005487 -0.006463 -0.004510 step: 0.6301(harm= 0.6301) dis= 0.01441 next Energy= -689.611751 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677228107946E+03 -0.44519E-02 -0.49293E+00 4224 0.394E+00 0.771E-01 DAV: 2 -0.677235869003E+03 -0.77611E-02 -0.10691E-01 5216 0.567E-01 0.344E-01 DAV: 3 -0.677234948674E+03 0.92033E-03 -0.26965E-03 4928 0.114E-01 164 F= -.68961131E+03 E0= -.68961131E+03 d E =-.102533E-01 curvature: -2.57 expect dE=-0.106E+00 dE for cont linesearch -0.271E-04 trial: gam= 1.01540 g(F)= 0.400E-01 g(S)= 0.124E-02 ort =-0.171E-02 (trialstep = 0.238E+00) search vector abs. value= 0.323E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677243432101E+03 -0.75631E-02 -0.18629E+00 4224 0.249E+00 0.616E-01 DAV: 2 -0.677246073768E+03 -0.26417E-02 -0.39088E-02 5248 0.352E-01 0.228E-01 DAV: 3 -0.677245595107E+03 0.47866E-03 -0.11259E-03 3616 0.806E-02 165 F= -.68961839E+03 E0= -.68961839E+03 d E =-.708201E-02 trial-energy change: -0.007082 1 .order -0.007202 -0.009416 -0.004987 step: 0.5068(harm= 0.5068) dis= 0.01242 next Energy= -689.621319 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677248599669E+03 -0.25259E-02 -0.23594E+00 4224 0.280E+00 0.677E-01 DAV: 2 -0.677252106333E+03 -0.35067E-02 -0.49724E-02 5216 0.394E-01 0.245E-01 DAV: 3 -0.677251507296E+03 0.59904E-03 -0.12858E-03 3808 0.867E-02 166 F= -.68962027E+03 E0= -.68962027E+03 d E =-.895853E-02 curvature: -2.07 expect dE=-0.461E-01 dE for cont linesearch -0.812E-04 trial: gam= 0.65574 g(F)= 0.219E-01 g(S)= 0.357E-03 ort =-0.356E-02 (trialstep = 0.292E+00) search vector abs. value= 0.157E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677255199284E+03 -0.30930E-02 -0.13155E+00 4224 0.211E+00 0.375E-01 DAV: 2 -0.677257212122E+03 -0.20128E-02 -0.27358E-02 5280 0.303E-01 0.179E-01 DAV: 3 -0.677256913592E+03 0.29853E-03 -0.64200E-04 3296 0.617E-02 167 F= -.68962394E+03 E0= -.68962394E+03 d E =-.367554E-02 trial-energy change: -0.003676 1 .order -0.004073 -0.005816 -0.002330 step: 0.4873(harm= 0.4873) dis= 0.00837 next Energy= -689.625119 (dE=-0.485E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677257706144E+03 -0.49402E-03 -0.58280E-01 4288 0.140E+00 0.255E-01 DAV: 2 -0.677258560995E+03 -0.85485E-03 -0.11953E-02 5344 0.201E-01 0.126E-01 DAV: 3 -0.677258427274E+03 0.13372E-03 -0.28896E-04 2944 0.410E-02 168 F= -.68962429E+03 E0= -.68962429E+03 d E =-.402627E-02 curvature: -1.92 expect dE=-0.436E-01 dE for cont linesearch -0.156E-04 trial: gam= 0.87181 g(F)= 0.221E-01 g(S)= 0.615E-03 ort =-0.113E-02 (trialstep = 0.331E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677259666243E+03 -0.11052E-02 -0.13581E+00 4224 0.217E+00 0.517E-01 DAV: 2 -0.677262192641E+03 -0.25264E-02 -0.33122E-02 5216 0.335E-01 0.236E-01 DAV: 3 -0.677261807923E+03 0.38472E-03 -0.75652E-04 3232 0.677E-02 169 F= -.68962885E+03 E0= -.68962885E+03 d E =-.455378E-02 trial-energy change: -0.004554 1 .order -0.004911 -0.007202 -0.002619 step: 0.5203(harm= 0.5203) dis= 0.00881 next Energy= -689.629953 (dE=-0.566E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260794558E+03 0.13981E-02 -0.43403E-01 4224 0.123E+00 0.300E-01 DAV: 2 -0.677261520444E+03 -0.72589E-03 -0.10234E-02 5280 0.188E-01 0.144E-01 DAV: 3 -0.677261398605E+03 0.12184E-03 -0.26544E-04 2816 0.391E-02 170 F= -.68962910E+03 E0= -.68962910E+03 d E =-.480933E-02 curvature: -1.67 expect dE=-0.358E-01 dE for cont linesearch -0.251E-04 trial: gam= 0.94760 g(F)= 0.211E-01 g(S)= 0.281E-03 ort =-0.145E-02 (trialstep = 0.358E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260729231E+03 0.79121E-03 -0.15080E+00 4224 0.234E+00 0.431E-01 DAV: 2 -0.677263097765E+03 -0.23685E-02 -0.34988E-02 5216 0.352E-01 0.211E-01 DAV: 3 -0.677262648437E+03 0.44933E-03 -0.79960E-04 3360 0.724E-02 171 F= -.68963400E+03 E0= -.68963400E+03 d E =-.489182E-02 trial-energy change: -0.004892 1 .order -0.005336 -0.007173 -0.003500 step: 0.6985(harm= 0.6985) dis= 0.01248 next Energy= -689.636107 (dE=-0.700E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677258269371E+03 0.48284E-02 -0.13532E+00 4224 0.221E+00 0.415E-01 DAV: 2 -0.677260211611E+03 -0.19422E-02 -0.30618E-02 5216 0.332E-01 0.207E-01 DAV: 3 -0.677259798535E+03 0.41308E-03 -0.75955E-04 3392 0.697E-02 172 F= -.68963461E+03 E0= -.68963461E+03 d E =-.550722E-02 curvature: -2.51 expect dE=-0.917E-01 dE for cont linesearch -0.413E-04 trial: gam= 1.67764 g(F)= 0.357E-01 g(S)= 0.829E-03 ort =-0.154E-02 (trialstep = 0.140E+00) search vector abs. value= 0.437E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677259827036E+03 0.38458E-03 -0.72633E-01 4224 0.163E+00 0.346E-01 DAV: 2 -0.677260823016E+03 -0.99598E-03 -0.16325E-02 5216 0.242E-01 0.157E-01 DAV: 3 -0.677260623783E+03 0.19923E-03 -0.42216E-04 3136 0.495E-02 173 F= -.68963819E+03 E0= -.68963819E+03 d E =-.358322E-02 trial-energy change: -0.003583 1 .order -0.004077 -0.004765 -0.003389 step: 0.4866(harm= 0.4866) dis= 0.01488 next Energy= -689.642863 (dE=-0.825E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677251732735E+03 0.90903E-02 -0.44709E+00 4224 0.403E+00 0.824E-01 DAV: 2 -0.677258416950E+03 -0.66842E-02 -0.10296E-01 5216 0.606E-01 0.378E-01 DAV: 3 -0.677257211265E+03 0.12057E-02 -0.27169E-03 4864 0.121E-01 0.216E-01 DAV: 4 -0.677256837397E+03 0.37387E-03 -0.17889E-03 4096 0.938E-02 174 F= -.68964120E+03 E0= -.68964120E+03 d E =-.659288E-02 curvature: -3.13 expect dE=-0.947E-01 dE for cont linesearch -0.326E-03 ZBRENT: interpolating opt : 0.4110 next Energy= -689.641458 (dE=-0.685E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677258135436E+03 -0.92417E-03 -0.21315E-01 4384 0.883E-01 0.169E-01 DAV: 2 -0.677258468726E+03 -0.33329E-03 -0.48851E-03 4800 0.133E-01 175 F= -.68964135E+03 E0= -.68964135E+03 d E =-.674013E-02 curvature: -2.45 expect dE=-0.592E-01 dE for cont linesearch -0.135E-04 trial: gam= 0.38351 g(F)= 0.239E-01 g(S)= 0.287E-03 ort = 0.155E-02 (trialstep = 0.195E+00) search vector abs. value= 0.897E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260506532E+03 -0.23711E-02 -0.32175E-01 4352 0.107E+00 0.289E-01 DAV: 2 -0.677261221147E+03 -0.71461E-03 -0.96403E-03 5248 0.185E-01 176 F= -.68964487E+03 E0= -.68964487E+03 d E =-.351695E-02 trial-energy change: -0.003517 1 .order -0.003611 -0.004821 -0.002401 step: 0.3876(harm= 0.3876) dis= 0.00485 next Energy= -689.646153 (dE=-0.480E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260967764E+03 -0.46123E-03 -0.30947E-01 4256 0.105E+00 0.322E-01 DAV: 2 -0.677261425470E+03 -0.45771E-03 -0.81676E-03 5312 0.174E-01 177 F= -.68964583E+03 E0= -.68964583E+03 d E =-.447534E-02 curvature: -0.70 expect dE=-0.917E-02 dE for cont linesearch -0.261E-05 trial: gam= 0.62787 g(F)= 0.125E-01 g(S)= 0.597E-03 ort =-0.577E-03 (trialstep = 0.233E+00) search vector abs. value= 0.477E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677261408103E+03 -0.44034E-03 -0.24430E-01 4352 0.947E-01 0.289E-01 DAV: 2 -0.677261717938E+03 -0.30983E-03 -0.60789E-03 5280 0.149E-01 178 F= -.68964806E+03 E0= -.68964806E+03 d E =-.223063E-02 trial-energy change: -0.002231 1 .order -0.002454 -0.002965 -0.001942 step: 0.6758(harm= 0.6758) dis= 0.00603 next Energy= -689.650123 (dE=-0.430E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677258455444E+03 0.29527E-02 -0.88525E-01 4224 0.180E+00 0.560E-01 DAV: 2 -0.677259607542E+03 -0.11521E-02 -0.22026E-02 5312 0.281E-01 0.264E-01 DAV: 3 -0.677259207274E+03 0.40027E-03 -0.79822E-04 3392 0.674E-02 179 F= -.68964921E+03 E0= -.68964921E+03 d E =-.338408E-02 curvature: -1.27 expect dE=-0.292E-01 dE for cont linesearch -0.132E-04 trial: gam= 1.64672 g(F)= 0.229E-01 g(S)= 0.739E-04 ort =-0.705E-03 (trialstep = 0.102E+00) search vector abs. value= 0.150E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677259673539E+03 -0.65997E-04 -0.13369E-01 4352 0.696E-01 0.168E-01 DAV: 2 -0.677259852870E+03 -0.17933E-03 -0.30132E-03 4768 0.105E-01 180 F= -.68965109E+03 E0= -.68965109E+03 d E =-.188486E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001885 1 .order -0.002014 -0.002234 -0.001794 step: 0.4091(harm= 0.5187) dis= 0.00628 next Energy= -689.654875 (dE=-0.567E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677258015118E+03 0.16584E-02 -0.12441E+00 4224 0.212E+00 0.501E-01 DAV: 2 -0.677259890093E+03 -0.18750E-02 -0.29923E-02 5184 0.329E-01 0.189E-01 DAV: 3 -0.677259517119E+03 0.37297E-03 -0.87308E-04 3488 0.710E-02 181 F= -.68965446E+03 E0= -.68965446E+03 d E =-.525089E-02 curvature: -1.66 expect dE=-0.266E-01 dE for cont linesearch -0.478E-03 ZBRENT: increasing intervall opt : 1.0228 next Energy= -689.651770 (dE=-0.256E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677241566128E+03 0.18324E-01 -0.49582E+00 4224 0.424E+00 0.982E-01 DAV: 2 -0.677249166383E+03 -0.76003E-02 -0.11940E-01 5184 0.656E-01 0.358E-01 DAV: 3 -0.677247904778E+03 0.12616E-02 -0.39885E-03 5440 0.140E-01 0.193E-01 DAV: 4 -0.677247555257E+03 0.34952E-03 -0.13768E-03 3936 0.880E-02 182 F= -.68964983E+03 E0= -.68964983E+03 d E =-.618884E-03 curvature: 9.34 expect dE= 0.789E+00 dE for cont linesearch 0.253E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5601 next Energy= -689.654957 (dE=-0.575E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677254122658E+03 -0.62179E-02 -0.28508E+00 4224 0.322E+00 0.716E-01 DAV: 2 -0.677258861607E+03 -0.47389E-02 -0.70154E-02 5184 0.502E-01 0.265E-01 DAV: 3 -0.677258109634E+03 0.75197E-03 -0.20313E-03 4352 0.103E-01 183 F= -.68965487E+03 E0= -.68965487E+03 d E =-.565724E-02 curvature: -0.18 expect dE=-0.535E-02 dE for cont linesearch -0.710E-05 trial: gam= 1.08489 g(F)= 0.250E-01 g(S)= 0.419E-02 ort =-0.241E-02 (trialstep = 0.145E+00) search vector abs. value= 0.201E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260067897E+03 -0.12063E-02 -0.37523E-01 4224 0.116E+00 0.264E-01 DAV: 2 -0.677260961585E+03 -0.89369E-03 -0.10504E-02 5248 0.192E-01 0.138E-01 DAV: 3 -0.677260862583E+03 0.99002E-04 -0.18283E-04 2688 0.337E-02 184 F= -.68965764E+03 E0= -.68965764E+03 d E =-.277612E-02 trial-energy change: -0.002776 1 .order -0.003093 -0.003856 -0.002329 step: 0.3663(harm= 0.3663) dis= 0.00617 next Energy= -689.659737 (dE=-0.487E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677260854807E+03 0.10678E-03 -0.83337E-01 4224 0.173E+00 0.412E-01 DAV: 2 -0.677262524337E+03 -0.16695E-02 -0.20865E-02 5280 0.274E-01 0.204E-01 DAV: 3 -0.677262341459E+03 0.18288E-03 -0.43234E-04 3264 0.493E-02 185 F= -.68965915E+03 E0= -.68965915E+03 d E =-.428161E-02 curvature: -1.38 expect dE=-0.277E-01 dE for cont linesearch -0.103E-05 trial: gam= 0.57920 g(F)= 0.197E-01 g(S)= 0.404E-03 ort = 0.387E-03 (trialstep = 0.189E+00) search vector abs. value= 0.878E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677265342165E+03 -0.28178E-02 -0.30950E-01 4224 0.103E+00 0.241E-01 DAV: 2 -0.677265879076E+03 -0.53691E-03 -0.74304E-03 5344 0.161E-01 186 F= -.68966223E+03 E0= -.68966223E+03 d E =-.308228E-02 trial-energy change: -0.003082 1 .order -0.003168 -0.003838 -0.002498 step: 0.5421(harm= 0.5421) dis= 0.00686 next Energy= -689.664646 (dE=-0.550E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677267373475E+03 -0.20313E-02 -0.10948E+00 4224 0.194E+00 0.465E-01 DAV: 2 -0.677269171012E+03 -0.17975E-02 -0.26273E-02 5280 0.304E-01 0.252E-01 DAV: 3 -0.677268809330E+03 0.36168E-03 -0.83938E-04 3744 0.662E-02 187 F= -.68966430E+03 E0= -.68966430E+03 d E =-.514837E-02 curvature: -1.17 expect dE=-0.200E-01 dE for cont linesearch -0.677E-05 trial: gam= 0.86931 g(F)= 0.169E-01 g(S)= 0.148E-03 ort = 0.712E-03 (trialstep = 0.260E+00) search vector abs. value= 0.846E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677271915984E+03 -0.27450E-02 -0.46896E-01 4224 0.130E+00 0.259E-01 DAV: 2 -0.677272612061E+03 -0.69608E-03 -0.11349E-02 5248 0.212E-01 0.128E-01 DAV: 3 -0.677272521935E+03 0.90126E-04 -0.46108E-04 3200 0.469E-02 188 F= -.68966765E+03 E0= -.68966765E+03 d E =-.335399E-02 trial-energy change: -0.003354 1 .order -0.003579 -0.004580 -0.002579 step: 0.5947(harm= 0.5947) dis= 0.00746 next Energy= -689.669538 (dE=-0.524E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677273247178E+03 -0.63512E-03 -0.78605E-01 4224 0.168E+00 0.337E-01 DAV: 2 -0.677274404801E+03 -0.11576E-02 -0.19075E-02 5344 0.275E-01 0.175E-01 DAV: 3 -0.677274226986E+03 0.17781E-03 -0.76742E-04 3296 0.615E-02 189 F= -.68966888E+03 E0= -.68966888E+03 d E =-.458221E-02 curvature: -1.43 expect dE=-0.280E-01 dE for cont linesearch -0.459E-05 trial: gam= 1.16866 g(F)= 0.193E-01 g(S)= 0.327E-03 ort =-0.521E-03 (trialstep = 0.206E+00) search vector abs. value= 0.134E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677276804491E+03 -0.23997E-02 -0.51745E-01 4288 0.135E+00 0.397E-01 DAV: 2 -0.677277731151E+03 -0.92666E-03 -0.12658E-02 5280 0.209E-01 0.158E-01 DAV: 3 -0.677277595476E+03 0.13568E-03 -0.42555E-04 3200 0.453E-02 190 F= -.68967158E+03 E0= -.68967158E+03 d E =-.270421E-02 trial-energy change: -0.002704 1 .order -0.002923 -0.003920 -0.001927 step: 0.4062(harm= 0.4062) dis= 0.00632 next Energy= -689.672735 (dE=-0.386E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677278171640E+03 -0.44049E-03 -0.48233E-01 4224 0.130E+00 0.378E-01 DAV: 2 -0.677279048759E+03 -0.87712E-03 -0.11731E-02 5312 0.200E-01 0.152E-01 DAV: 3 -0.677278917175E+03 0.13158E-03 -0.35355E-04 3008 0.418E-02 191 F= -.68967226E+03 E0= -.68967226E+03 d E =-.338085E-02 curvature: -1.43 expect dE=-0.208E-01 dE for cont linesearch -0.159E-05 trial: gam= 0.57721 g(F)= 0.138E-01 g(S)= 0.683E-03 ort =-0.385E-03 (trialstep = 0.246E+00) search vector abs. value= 0.587E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677282496026E+03 -0.34473E-02 -0.38541E-01 4224 0.115E+00 0.282E-01 DAV: 2 -0.677283171971E+03 -0.67595E-03 -0.93907E-03 5152 0.183E-01 192 F= -.68967485E+03 E0= -.68967485E+03 d E =-.258589E-02 trial-energy change: -0.002586 1 .order -0.002535 -0.003521 -0.001550 step: 0.4401(harm= 0.4401) dis= 0.00397 next Energy= -689.675405 (dE=-0.314E-02) reached required accuracy - stopping structural energy minimisation