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 260 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.120445068065E+05 0.12045E+05 -0.55344E+05 2880 0.164E+03 DAV: 2 0.506284199446E+03 -0.11538E+05 -0.11168E+05 3840 0.362E+02 DAV: 3 -0.144707582191E+04 -0.19534E+04 -0.19462E+04 3392 0.149E+02 DAV: 4 -0.150390687713E+04 -0.56831E+02 -0.56643E+02 3392 0.292E+01 DAV: 5 -0.150674198239E+04 -0.28351E+01 -0.28332E+01 4672 0.468E+00 0.179E+02 DAV: 6 -0.134519079895E+04 0.16155E+03 -0.72434E+02 3360 0.296E+01 0.108E+02 DAV: 7 -0.134292786370E+04 0.22629E+01 -0.44955E+01 3520 0.808E+00 0.151E+01 DAV: 8 -0.134222021454E+04 0.70765E+00 -0.26016E+00 3776 0.227E+00 0.601E+00 DAV: 9 -0.134187622724E+04 0.34399E+00 -0.70183E-01 3264 0.130E+00 0.177E+00 DAV: 10 -0.134181165069E+04 0.64577E-01 -0.19526E-01 3680 0.783E-01 0.101E+00 DAV: 11 -0.134180454647E+04 0.71042E-02 -0.62103E-02 3424 0.418E-01 0.574E-01 DAV: 12 -0.134180333813E+04 0.12083E-02 -0.19923E-02 3328 0.260E-01 0.288E-01 DAV: 13 -0.134181183362E+04 -0.84955E-02 -0.15353E-02 3360 0.263E-01 0.190E-01 DAV: 14 -0.134182826383E+04 -0.16430E-01 -0.15543E-02 3360 0.236E-01 0.112E-01 DAV: 15 -0.134183821448E+04 -0.99507E-02 -0.45564E-03 3424 0.108E-01 0.111E-01 DAV: 16 -0.134184133514E+04 -0.31207E-02 -0.67306E-04 3424 0.350E-02 0.715E-02 DAV: 17 -0.134184458024E+04 -0.32451E-02 -0.15935E-04 2464 0.171E-02 0.458E-02 DAV: 18 -0.134185021702E+04 -0.56368E-02 -0.44454E-04 2880 0.268E-02 0.248E-02 DAV: 19 -0.134185267806E+04 -0.24610E-02 -0.21302E-04 2656 0.185E-02 0.148E-02 DAV: 20 -0.134185400082E+04 -0.13228E-02 -0.53372E-05 2272 0.920E-03 0.104E-02 DAV: 21 -0.134185502258E+04 -0.10218E-02 -0.53156E-05 2272 0.866E-03 0.577E-03 DAV: 22 -0.134185564812E+04 -0.62554E-03 -0.34437E-05 2176 0.671E-03 0.408E-03 DAV: 23 -0.134185591238E+04 -0.26426E-03 -0.11293E-05 2208 0.359E-03 0.323E-03 DAV: 24 -0.134185606559E+04 -0.15321E-03 -0.52374E-06 2176 0.218E-03 0.236E-03 DAV: 25 -0.134185621991E+04 -0.15432E-03 -0.46714E-06 2144 0.218E-03 0.128E-03 DAV: 26 -0.134185630080E+04 -0.80887E-04 -0.22088E-06 2080 0.139E-03 1 F= -.13628175E+04 E0= -.13628175E+04 d E =-.136282E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.672E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.672E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133379638796E+04 0.80598E+01 -0.10197E+03 2944 0.390E+01 0.459E+01 DAV: 2 -0.133679555318E+04 -0.29992E+01 -0.43270E+01 3424 0.717E+00 0.146E+01 DAV: 3 -0.133613802835E+04 0.65752E+00 -0.13536E+00 3520 0.164E+00 0.105E+01 DAV: 4 -0.133571029125E+04 0.42774E+00 -0.75448E-01 3296 0.147E+00 0.279E+00 DAV: 5 -0.133569361925E+04 0.16672E-01 -0.30522E-01 3552 0.774E-01 0.124E+00 DAV: 6 -0.133569010744E+04 0.35118E-02 -0.30523E-02 3360 0.221E-01 0.737E-01 DAV: 7 -0.133568822243E+04 0.18850E-02 -0.11232E-02 3232 0.156E-01 0.564E-01 DAV: 8 -0.133568717252E+04 0.10499E-02 -0.13396E-02 3232 0.204E-01 0.298E-01 DAV: 9 -0.133568779343E+04 -0.62092E-03 -0.53815E-03 3360 0.105E-01 0.161E-01 DAV: 10 -0.133568933333E+04 -0.15399E-02 -0.10845E-03 3328 0.589E-02 0.997E-02 DAV: 11 -0.133569115140E+04 -0.18181E-02 -0.52979E-04 3072 0.555E-02 0.830E-02 DAV: 12 -0.133569445270E+04 -0.33013E-02 -0.12519E-03 3008 0.862E-02 0.571E-02 DAV: 13 -0.133569602379E+04 -0.15711E-02 -0.10276E-03 3072 0.445E-02 0.568E-02 DAV: 14 -0.133569662114E+04 -0.59735E-03 -0.70900E-05 2240 0.125E-02 0.370E-02 DAV: 15 -0.133569729130E+04 -0.67016E-03 -0.73438E-05 2176 0.100E-02 0.176E-02 DAV: 16 -0.133569806203E+04 -0.77073E-03 -0.63100E-05 2144 0.898E-03 0.152E-02 DAV: 17 -0.133569841013E+04 -0.34810E-03 -0.20472E-05 2240 0.518E-03 0.114E-02 DAV: 18 -0.133569882938E+04 -0.41925E-03 -0.20327E-05 2080 0.449E-03 0.553E-03 DAV: 19 -0.133569904528E+04 -0.21590E-03 -0.11123E-05 2208 0.349E-03 0.391E-03 DAV: 20 -0.133569912235E+04 -0.77069E-04 -0.38082E-06 2208 0.220E-03 2 F= -.13566596E+04 E0= -.13566596E+04 d E =0.615792E+01 trial-energy change: 6.157919 1 .order 6.604215 -6.717082 19.925511 step: 0.2720(harm= 0.2521) dis= 0.04148 next Energy= -1363.740088 (dE=-0.923E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134179006400E+04 -0.60910E+01 -0.53620E+02 2816 0.283E+01 0.357E+01 DAV: 2 -0.134333977503E+04 -0.15497E+01 -0.23365E+01 3328 0.538E+00 0.144E+01 DAV: 3 -0.134304613342E+04 0.29364E+00 -0.68589E-01 3456 0.106E+00 0.120E+01 DAV: 4 -0.134277128750E+04 0.27485E+00 -0.63167E-01 3264 0.116E+00 0.209E+00 DAV: 5 -0.134275382703E+04 0.17460E-01 -0.18846E-01 3680 0.614E-01 0.988E-01 DAV: 6 -0.134275069297E+04 0.31341E-02 -0.33563E-02 3264 0.245E-01 0.881E-01 DAV: 7 -0.134275163738E+04 -0.94440E-03 -0.41302E-03 3552 0.109E-01 0.353E-01 DAV: 8 -0.134275294218E+04 -0.13048E-02 -0.40668E-03 3232 0.122E-01 0.114E-01 DAV: 9 -0.134275463664E+04 -0.16945E-02 -0.34831E-03 3680 0.971E-02 0.110E-01 DAV: 10 -0.134275583311E+04 -0.11965E-02 -0.91189E-04 3296 0.416E-02 0.107E-01 DAV: 11 -0.134275680634E+04 -0.97322E-03 -0.12569E-04 2496 0.192E-02 0.703E-02 DAV: 12 -0.134275958301E+04 -0.27767E-02 -0.11328E-03 3072 0.625E-02 0.417E-02 DAV: 13 -0.134276019317E+04 -0.61016E-03 -0.51028E-04 3072 0.272E-02 0.256E-02 DAV: 14 -0.134276057106E+04 -0.37789E-03 -0.25228E-05 2144 0.775E-03 0.196E-02 DAV: 15 -0.134276122801E+04 -0.65695E-03 -0.58784E-05 2208 0.841E-03 0.811E-03 DAV: 16 -0.134276155339E+04 -0.32538E-03 -0.28320E-05 2208 0.534E-03 0.985E-03 DAV: 17 -0.134276171185E+04 -0.15846E-03 -0.74586E-06 2176 0.314E-03 0.538E-03 DAV: 18 -0.134276191049E+04 -0.19864E-03 -0.11261E-05 2112 0.335E-03 0.275E-03 DAV: 19 -0.134276202709E+04 -0.11660E-03 -0.73217E-06 2176 0.279E-03 0.179E-03 DAV: 20 -0.134276208520E+04 -0.58114E-04 -0.26034E-06 2176 0.182E-03 3 F= -.13637246E+04 E0= -.13637246E+04 d E =-.907129E+00 curvature: -0.13 expect dE=-0.250E+00 dE for cont linesearch -0.111E-03 trial: gam= 0.30710 g(F)= 0.199E+01 g(S)= 0.000E+00 ort =-0.770E-01 (trialstep = 0.854E+00) search vector abs. value= 0.257E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134327403258E+04 -0.51201E+00 -0.20710E+02 2816 0.178E+01 0.759E+00 DAV: 2 -0.134373814108E+04 -0.46411E+00 -0.59631E+00 3328 0.280E+00 0.471E+00 DAV: 3 -0.134368452657E+04 0.53615E-01 -0.21021E-01 3456 0.617E-01 0.312E+00 DAV: 4 -0.134366561789E+04 0.18909E-01 -0.20663E-01 3232 0.630E-01 0.692E-01 DAV: 5 -0.134366301075E+04 0.26071E-02 -0.45998E-02 3296 0.321E-01 0.453E-01 DAV: 6 -0.134366413978E+04 -0.11290E-02 -0.16162E-02 3296 0.156E-01 0.211E-01 DAV: 7 -0.134366466527E+04 -0.52549E-03 -0.22463E-03 3488 0.825E-02 0.151E-01 DAV: 8 -0.134366565747E+04 -0.99220E-03 -0.85204E-04 3104 0.424E-02 0.832E-02 DAV: 9 -0.134366652358E+04 -0.86611E-03 -0.45549E-04 3072 0.364E-02 0.260E-02 DAV: 10 -0.134366729982E+04 -0.77623E-03 -0.18678E-04 2528 0.256E-02 0.221E-02 DAV: 11 -0.134366790595E+04 -0.60613E-03 -0.13522E-04 2528 0.189E-02 0.150E-02 DAV: 12 -0.134366849833E+04 -0.59238E-03 -0.10683E-04 2368 0.180E-02 0.798E-03 DAV: 13 -0.134366870366E+04 -0.20533E-03 -0.51757E-05 2240 0.952E-03 0.750E-03 DAV: 14 -0.134366876372E+04 -0.60059E-04 -0.92123E-06 2240 0.353E-03 4 F= -.13646654E+04 E0= -.13646654E+04 d E =-.940725E+00 trial-energy change: -0.940725 1 .order -0.949322 -1.676458 -0.222186 step: 0.9905(harm= 0.9849) dis= 0.09001 next Energy= -1364.683031 (dE=-0.958E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134367375628E+04 -0.50526E-02 -0.52472E+00 2944 0.282E+00 0.122E+00 DAV: 2 -0.134368420762E+04 -0.10451E-01 -0.13964E-01 3328 0.435E-01 0.703E-01 DAV: 3 -0.134368263090E+04 0.15767E-02 -0.51550E-03 3456 0.991E-02 0.365E-01 DAV: 4 -0.134368213177E+04 0.49912E-03 -0.31776E-03 3264 0.772E-02 0.966E-02 DAV: 5 -0.134368211729E+04 0.14482E-04 -0.62104E-04 3264 0.380E-02 5 F= -.13646830E+04 E0= -.13646830E+04 d E =-.958372E+00 curvature: -0.64 expect dE=-0.155E+01 dE for cont linesearch -0.104E-04 trial: gam= 1.19967 g(F)= 0.241E+01 g(S)= 0.000E+00 ort = 0.643E-02 (trialstep = 0.370E+00) search vector abs. value= 0.612E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134408529646E+04 -0.40316E+00 -0.87208E+01 2816 0.117E+01 0.533E+00 DAV: 2 -0.134427343880E+04 -0.18814E+00 -0.22943E+00 3296 0.181E+00 0.187E+00 DAV: 3 -0.134424875522E+04 0.24684E-01 -0.81039E-02 3424 0.438E-01 0.834E-01 DAV: 4 -0.134424197694E+04 0.67783E-02 -0.28592E-02 3264 0.264E-01 0.304E-01 DAV: 5 -0.134424177675E+04 0.20019E-03 -0.62461E-03 3488 0.126E-01 0.159E-01 DAV: 6 -0.134424205291E+04 -0.27616E-03 -0.10779E-03 3200 0.495E-02 0.852E-02 DAV: 7 -0.134424266275E+04 -0.60984E-03 -0.33875E-04 2816 0.418E-02 0.347E-02 DAV: 8 -0.134424336057E+04 -0.69782E-03 -0.35055E-04 3072 0.348E-02 0.223E-02 DAV: 9 -0.134424393946E+04 -0.57890E-03 -0.12580E-04 2496 0.210E-02 0.164E-02 DAV: 10 -0.134424442121E+04 -0.48174E-03 -0.56220E-05 2240 0.134E-02 0.982E-03 DAV: 11 -0.134424488254E+04 -0.46133E-03 -0.82779E-05 2336 0.152E-02 0.583E-03 DAV: 12 -0.134424505146E+04 -0.16892E-03 -0.33438E-05 2240 0.750E-03 0.657E-03 DAV: 13 -0.134424516710E+04 -0.11563E-03 -0.10458E-05 2112 0.375E-03 0.470E-03 DAV: 14 -0.134424526829E+04 -0.10119E-03 -0.64885E-06 2208 0.254E-03 0.334E-03 DAV: 15 -0.134424534676E+04 -0.78475E-04 -0.46047E-06 2144 0.247E-03 6 F= -.13652397E+04 E0= -.13652397E+04 d E =-.556641E+00 trial-energy change: -0.556641 1 .order -0.552141 -0.894225 -0.210057 step: 0.4784(harm= 0.4839) dis= 0.06042 next Energy= -1365.270446 (dE=-0.587E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134426568723E+04 -0.20419E-01 -0.74622E+00 2880 0.340E+00 0.150E+00 DAV: 2 -0.134428162234E+04 -0.15935E-01 -0.19867E-01 3232 0.528E-01 0.631E-01 DAV: 3 -0.134427936389E+04 0.22584E-02 -0.68162E-03 3456 0.123E-01 0.339E-01 DAV: 4 -0.134427844527E+04 0.91862E-03 -0.30159E-03 3200 0.879E-02 0.901E-02 DAV: 5 -0.134427840573E+04 0.39541E-04 -0.74031E-04 3424 0.415E-02 7 F= -.13652698E+04 E0= -.13652698E+04 d E =-.586757E+00 curvature: -0.61 expect dE=-0.925E+00 dE for cont linesearch -0.409E-06 trial: gam= 0.60263 g(F)= 0.151E+01 g(S)= 0.000E+00 ort = 0.202E-02 (trialstep = 0.392E+00) search vector abs. value= 0.374E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134453439097E+04 -0.25595E+00 -0.82235E+01 2816 0.113E+01 0.570E+00 DAV: 2 -0.134470539674E+04 -0.17101E+00 -0.21974E+00 3328 0.177E+00 0.289E+00 DAV: 3 -0.134468099160E+04 0.24405E-01 -0.90950E-02 3520 0.428E-01 0.130E+00 DAV: 4 -0.134467786118E+04 0.31304E-02 -0.40955E-02 3232 0.267E-01 0.333E-01 DAV: 5 -0.134467743119E+04 0.42999E-03 -0.72910E-03 3456 0.122E-01 0.194E-01 DAV: 6 -0.134467758180E+04 -0.15062E-03 -0.17399E-03 3104 0.520E-02 0.819E-02 DAV: 7 -0.134467775768E+04 -0.17588E-03 -0.22689E-04 2816 0.300E-02 0.411E-02 DAV: 8 -0.134467803345E+04 -0.27576E-03 -0.14740E-04 2624 0.206E-02 0.195E-02 DAV: 9 -0.134467825097E+04 -0.21752E-03 -0.37921E-05 2144 0.127E-02 0.105E-02 DAV: 10 -0.134467844120E+04 -0.19024E-03 -0.29284E-05 2080 0.972E-03 0.744E-03 DAV: 11 -0.134467859716E+04 -0.15596E-03 -0.20670E-05 2144 0.783E-03 0.527E-03 DAV: 12 -0.134467877135E+04 -0.17418E-03 -0.20507E-05 2080 0.797E-03 0.356E-03 DAV: 13 -0.134467886160E+04 -0.90258E-04 -0.14519E-05 2208 0.502E-03 8 F= -.13656546E+04 E0= -.13656546E+04 d E =-.384804E+00 trial-energy change: -0.384804 1 .order -0.383050 -0.592559 -0.173541 step: 0.5486(harm= 0.5542) dis= 0.03381 next Energy= -1365.689401 (dE=-0.420E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134469767919E+04 -0.18908E-01 -0.13200E+01 2816 0.454E+00 0.225E+00 DAV: 2 -0.134472529165E+04 -0.27612E-01 -0.36089E-01 3328 0.714E-01 0.120E+00 DAV: 3 -0.134472121873E+04 0.40729E-02 -0.15148E-02 3488 0.172E-01 0.597E-01 DAV: 4 -0.134472060658E+04 0.61215E-03 -0.79529E-03 3200 0.117E-01 0.151E-01 DAV: 5 -0.134472047775E+04 0.12884E-03 -0.16262E-03 3520 0.572E-02 0.825E-02 DAV: 6 -0.134472049812E+04 -0.20374E-04 -0.33740E-04 2976 0.222E-02 9 F= -.13656895E+04 E0= -.13656895E+04 d E =-.419717E+00 curvature: -0.68 expect dE=-0.699E+00 dE for cont linesearch -0.336E-06 trial: gam= 0.63969 g(F)= 0.102E+01 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.423E+00) search vector abs. value= 0.255E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134493743726E+04 -0.21696E+00 -0.62908E+01 2816 0.101E+01 0.291E+00 DAV: 2 -0.134506851114E+04 -0.13107E+00 -0.16157E+00 3328 0.156E+00 0.124E+00 DAV: 3 -0.134505804467E+04 0.10466E-01 -0.52998E-02 3488 0.328E-01 0.724E-01 DAV: 4 -0.134505381584E+04 0.42288E-02 -0.30762E-02 3232 0.250E-01 0.318E-01 DAV: 5 -0.134505334358E+04 0.47226E-03 -0.49496E-03 3744 0.114E-01 0.150E-01 DAV: 6 -0.134505338721E+04 -0.43623E-04 -0.14541E-03 3200 0.504E-02 0.646E-02 DAV: 7 -0.134505347428E+04 -0.87070E-04 -0.11901E-04 2400 0.227E-02 10 F= -.13660135E+04 E0= -.13660135E+04 d E =-.324021E+00 trial-energy change: -0.324021 1 .order -0.323863 -0.431792 -0.215934 step: 0.8466(harm= 0.8466) dis= 0.04640 next Energy= -1366.121353 (dE=-0.432E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134505894703E+04 -0.55598E-02 -0.62954E+01 2816 0.101E+01 0.292E+00 DAV: 2 -0.134519045288E+04 -0.13151E+00 -0.16209E+00 3328 0.155E+00 0.126E+00 DAV: 3 -0.134517971409E+04 0.10739E-01 -0.52501E-02 3520 0.325E-01 0.733E-01 DAV: 4 -0.134517533024E+04 0.43839E-02 -0.31553E-02 3264 0.253E-01 0.316E-01 DAV: 5 -0.134517489639E+04 0.43385E-03 -0.51028E-03 3680 0.114E-01 0.152E-01 DAV: 6 -0.134517499763E+04 -0.10124E-03 -0.15479E-03 3264 0.513E-02 0.672E-02 DAV: 7 -0.134517513757E+04 -0.13994E-03 -0.13013E-04 2560 0.237E-02 0.444E-02 DAV: 8 -0.134517536275E+04 -0.22518E-03 -0.10256E-04 2400 0.185E-02 0.195E-02 DAV: 9 -0.134517554325E+04 -0.18050E-03 -0.36182E-05 2240 0.103E-02 0.898E-03 DAV: 10 -0.134517569335E+04 -0.15011E-03 -0.15340E-05 2208 0.690E-03 0.656E-03 DAV: 11 -0.134517586061E+04 -0.16726E-03 -0.20064E-05 2112 0.767E-03 0.462E-03 DAV: 12 -0.134517598640E+04 -0.12579E-03 -0.17624E-05 2176 0.625E-03 0.411E-03 DAV: 13 -0.134517606352E+04 -0.77120E-04 -0.74153E-06 2112 0.401E-03 11 F= -.13661265E+04 E0= -.13661265E+04 d E =-.437061E+00 curvature: -1.06 expect dE=-0.170E+01 dE for cont linesearch -0.112E-03 trial: gam= 1.60136 g(F)= 0.161E+01 g(S)= 0.000E+00 ort = 0.165E-01 (trialstep = 0.158E+00) search vector abs. value= 0.820E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134535310848E+04 -0.17712E+00 -0.29355E+01 2816 0.683E+00 0.180E+00 DAV: 2 -0.134541495044E+04 -0.61842E-01 -0.75225E-01 3264 0.105E+00 0.102E+00 DAV: 3 -0.134541064621E+04 0.43042E-02 -0.21654E-02 3552 0.205E-01 0.647E-01 DAV: 4 -0.134540885159E+04 0.17946E-02 -0.18675E-02 3200 0.196E-01 0.233E-01 DAV: 5 -0.134540857672E+04 0.27487E-03 -0.36718E-03 3616 0.948E-02 0.108E-01 DAV: 6 -0.134540859114E+04 -0.14422E-04 -0.97025E-04 3136 0.397E-02 12 F= -.13663532E+04 E0= -.13663532E+04 d E =-.226674E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.226674 1 .order -0.226818 -0.258157 -0.195479 step: 0.6317(harm= 0.6505) dis= 0.06532 next Energy= -1366.658188 (dE=-0.532E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134519184020E+04 0.21674E+00 -0.26381E+02 2816 0.206E+01 0.526E+00 DAV: 2 -0.134577690101E+04 -0.58506E+00 -0.71837E+00 3328 0.321E+00 0.313E+00 DAV: 3 -0.134573883804E+04 0.38063E-01 -0.19978E-01 3584 0.617E-01 0.215E+00 DAV: 4 -0.134571941314E+04 0.19425E-01 -0.17244E-01 3232 0.594E-01 0.808E-01 DAV: 5 -0.134571652611E+04 0.28870E-02 -0.33941E-02 3744 0.293E-01 0.341E-01 DAV: 6 -0.134571665995E+04 -0.13384E-03 -0.80751E-03 3296 0.117E-01 0.145E-01 DAV: 7 -0.134571671017E+04 -0.50224E-04 -0.68067E-04 3296 0.467E-02 13 F= -.13666425E+04 E0= -.13666425E+04 d E =-.515912E+00 curvature: -1.63 expect dE=-0.161E+01 dE for cont linesearch -0.179E-03 trial: gam= 0.63534 g(F)= 0.990E+00 g(S)= 0.000E+00 ort =-0.300E-01 (trialstep = 0.253E+00) search vector abs. value= 0.426E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134584092050E+04 -0.12426E+00 -0.37403E+01 2816 0.784E+00 0.212E+00 DAV: 2 -0.134592457537E+04 -0.83655E-01 -0.96596E-01 3296 0.120E+00 0.878E-01 DAV: 3 -0.134591854780E+04 0.60276E-02 -0.26258E-02 3456 0.237E-01 0.522E-01 DAV: 4 -0.134591629357E+04 0.22542E-02 -0.14276E-02 3232 0.181E-01 0.207E-01 DAV: 5 -0.134591617333E+04 0.12023E-03 -0.27528E-03 3616 0.855E-02 0.100E-01 DAV: 6 -0.134591624970E+04 -0.76365E-04 -0.70827E-04 3136 0.357E-02 14 F= -.13668337E+04 E0= -.13668337E+04 d E =-.191241E+00 trial-energy change: -0.191241 1 .order -0.190183 -0.245422 -0.134944 step: 0.5282(harm= 0.5613) dis= 0.04173 next Energy= -1366.908649 (dE=-0.266E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134592332088E+04 -0.71475E-02 -0.44438E+01 2816 0.854E+00 0.231E+00 DAV: 2 -0.134602222932E+04 -0.98908E-01 -0.11458E+00 3328 0.131E+00 0.970E-01 DAV: 3 -0.134601499002E+04 0.72393E-02 -0.30991E-02 3520 0.258E-01 0.560E-01 DAV: 4 -0.134601217343E+04 0.28166E-02 -0.16784E-02 3200 0.197E-01 0.217E-01 DAV: 5 -0.134601197609E+04 0.19734E-03 -0.32261E-03 3648 0.929E-02 0.111E-01 DAV: 6 -0.134601200804E+04 -0.31951E-04 -0.82321E-04 3136 0.396E-02 15 F= -.13669200E+04 E0= -.13669200E+04 d E =-.277539E+00 curvature: -1.22 expect dE=-0.105E+01 dE for cont linesearch -0.208E-02 trial: gam= 0.70315 g(F)= 0.862E+00 g(S)= 0.000E+00 ort = 0.853E-01 (trialstep = 0.308E+00) search vector abs. value= 0.309E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134617172079E+04 -0.15974E+00 -0.40424E+01 2816 0.823E+00 0.275E+00 DAV: 2 -0.134625709918E+04 -0.85378E-01 -0.10068E+00 3328 0.123E+00 0.101E+00 DAV: 3 -0.134625054370E+04 0.65555E-02 -0.31281E-02 3552 0.252E-01 0.541E-01 DAV: 4 -0.134624859140E+04 0.19523E-02 -0.16097E-02 3200 0.187E-01 0.205E-01 DAV: 5 -0.134624854041E+04 0.50988E-04 -0.25797E-03 3424 0.810E-02 0.117E-01 DAV: 6 -0.134624862835E+04 -0.87931E-04 -0.10833E-03 3136 0.439E-02 0.615E-02 DAV: 7 -0.134624871684E+04 -0.88493E-04 -0.78391E-05 2400 0.181E-02 16 F= -.13671462E+04 E0= -.13671462E+04 d E =-.226243E+00 trial-energy change: -0.226243 1 .order -0.225536 -0.283848 -0.167224 step: 0.7147(harm= 0.7491) dis= 0.04812 next Energy= -1367.258428 (dE=-0.338E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134625122325E+04 -0.25949E-02 -0.70642E+01 2816 0.109E+01 0.368E+00 DAV: 2 -0.134640113343E+04 -0.14991E+00 -0.17677E+00 3328 0.164E+00 0.133E+00 DAV: 3 -0.134638918498E+04 0.11948E-01 -0.55719E-02 3584 0.338E-01 0.721E-01 DAV: 4 -0.134638552663E+04 0.36584E-02 -0.29227E-02 3232 0.251E-01 0.272E-01 DAV: 5 -0.134638534594E+04 0.18069E-03 -0.46108E-03 3424 0.108E-01 0.157E-01 DAV: 6 -0.134638542156E+04 -0.75622E-04 -0.19701E-03 3168 0.593E-02 0.811E-02 DAV: 7 -0.134638550777E+04 -0.86207E-04 -0.15089E-04 2528 0.241E-02 17 F= -.13672684E+04 E0= -.13672684E+04 d E =-.348440E+00 curvature: -1.25 expect dE=-0.803E+00 dE for cont linesearch -0.130E-02 trial: gam= 0.89681 g(F)= 0.644E+00 g(S)= 0.000E+00 ort = 0.567E-01 (trialstep = 0.372E+00) search vector abs. value= 0.323E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134646867963E+04 -0.83258E-01 -0.50708E+01 2816 0.923E+00 0.273E+00 DAV: 2 -0.134657985375E+04 -0.11117E+00 -0.13440E+00 3328 0.144E+00 0.113E+00 DAV: 3 -0.134657194783E+04 0.79059E-02 -0.42439E-02 3520 0.295E-01 0.604E-01 DAV: 4 -0.134656936638E+04 0.25815E-02 -0.20216E-02 3200 0.202E-01 0.234E-01 DAV: 5 -0.134656908570E+04 0.28068E-03 -0.30659E-03 3744 0.959E-02 0.117E-01 DAV: 6 -0.134656917087E+04 -0.85166E-04 -0.10009E-03 3200 0.441E-02 0.534E-02 DAV: 7 -0.134656925772E+04 -0.86857E-04 -0.89916E-05 2368 0.185E-02 18 F= -.13674426E+04 E0= -.13674426E+04 d E =-.174191E+00 trial-energy change: -0.174191 1 .order -0.172813 -0.258592 -0.087033 step: 0.5485(harm= 0.5610) dis= 0.04169 next Energy= -1367.463388 (dE=-0.195E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134657327251E+04 -0.41016E-02 -0.11385E+01 2816 0.438E+00 0.127E+00 DAV: 2 -0.134659816510E+04 -0.24893E-01 -0.30272E-01 3296 0.684E-01 0.538E-01 DAV: 3 -0.134659634583E+04 0.18193E-02 -0.94668E-03 3456 0.140E-01 0.306E-01 DAV: 4 -0.134659574880E+04 0.59703E-03 -0.46234E-03 3200 0.980E-02 0.118E-01 DAV: 5 -0.134659571827E+04 0.30528E-04 -0.76124E-04 3680 0.485E-02 19 F= -.13674643E+04 E0= -.13674643E+04 d E =-.195873E+00 curvature: -1.30 expect dE=-0.770E+00 dE for cont linesearch -0.417E-04 trial: gam= 0.95507 g(F)= 0.593E+00 g(S)= 0.000E+00 ort = 0.102E-01 (trialstep = 0.370E+00) search vector abs. value= 0.356E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134667345731E+04 -0.77709E-01 -0.49711E+01 2816 0.912E+00 0.228E+00 DAV: 2 -0.134678614112E+04 -0.11268E+00 -0.12907E+00 3232 0.139E+00 0.107E+00 DAV: 3 -0.134677943899E+04 0.67021E-02 -0.32479E-02 3488 0.255E-01 0.672E-01 DAV: 4 -0.134677692982E+04 0.25092E-02 -0.29438E-02 3168 0.253E-01 0.250E-01 DAV: 5 -0.134677658993E+04 0.33990E-03 -0.50663E-03 3392 0.112E-01 0.148E-01 DAV: 6 -0.134677660290E+04 -0.12975E-04 -0.21810E-03 3200 0.587E-02 0.587E-02 DAV: 7 -0.134677668200E+04 -0.79104E-04 -0.16520E-04 2816 0.221E-02 20 F= -.13676424E+04 E0= -.13676424E+04 d E =-.178087E+00 trial-energy change: -0.178087 1 .order -0.178180 -0.222837 -0.133523 step: 0.9227(harm= 0.9227) dis= 0.08240 next Energy= -1367.742300 (dE=-0.278E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134664586312E+04 0.13074E+00 -0.11105E+02 2816 0.136E+01 0.341E+00 DAV: 2 -0.134689913649E+04 -0.25327E+00 -0.29172E+00 3360 0.209E+00 0.160E+00 DAV: 3 -0.134688314398E+04 0.15993E-01 -0.71985E-02 3488 0.383E-01 0.101E+00 DAV: 4 -0.134687683063E+04 0.63134E-02 -0.62037E-02 3232 0.366E-01 0.373E-01 DAV: 5 -0.134687617230E+04 0.65833E-03 -0.10581E-02 3392 0.164E-01 0.212E-01 DAV: 6 -0.134687624251E+04 -0.70215E-04 -0.41827E-03 3232 0.825E-02 0.871E-02 DAV: 7 -0.134687641514E+04 -0.17262E-03 -0.33770E-04 2976 0.324E-02 0.544E-02 DAV: 8 -0.134687670047E+04 -0.28534E-03 -0.13584E-04 2464 0.192E-02 0.231E-02 DAV: 9 -0.134687696073E+04 -0.26025E-03 -0.51213E-05 2208 0.123E-02 0.103E-02 DAV: 10 -0.134687720121E+04 -0.24048E-03 -0.27205E-05 2144 0.827E-03 0.837E-03 DAV: 11 -0.134687744117E+04 -0.23996E-03 -0.28058E-05 2208 0.799E-03 0.518E-03 DAV: 12 -0.134687763268E+04 -0.19151E-03 -0.27202E-05 2144 0.740E-03 0.417E-03 DAV: 13 -0.134687773639E+04 -0.10371E-03 -0.12228E-05 2208 0.464E-03 0.453E-03 DAV: 14 -0.134687779512E+04 -0.58725E-04 -0.53391E-06 2144 0.265E-03 21 F= -.13677380E+04 E0= -.13677380E+04 d E =-.273661E+00 curvature: -2.72 expect dE=-0.264E+01 dE for cont linesearch -0.881E-04 trial: gam= 1.48885 g(F)= 0.970E+00 g(S)= 0.000E+00 ort =-0.107E-01 (trialstep = 0.194E+00) search vector abs. value= 0.883E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134696950379E+04 -0.91767E-01 -0.32039E+01 2816 0.733E+00 0.167E+00 DAV: 2 -0.134704005365E+04 -0.70550E-01 -0.82134E-01 3264 0.112E+00 0.847E-01 DAV: 3 -0.134703653569E+04 0.35180E-02 -0.22372E-02 3520 0.210E-01 0.538E-01 DAV: 4 -0.134703496990E+04 0.15658E-02 -0.14554E-02 3168 0.177E-01 0.213E-01 DAV: 5 -0.134703481697E+04 0.15292E-03 -0.23780E-03 3680 0.814E-02 0.100E-01 DAV: 6 -0.134703486485E+04 -0.47872E-04 -0.81332E-04 3104 0.394E-02 22 F= -.13678918E+04 E0= -.13678918E+04 d E =-.153845E+00 trial-energy change: -0.153845 1 .order -0.153028 -0.184856 -0.121199 step: 0.5012(harm= 0.5624) dis= 0.07364 next Energy= -1367.991299 (dE=-0.253E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134699251583E+04 0.42301E-01 -0.80822E+01 2816 0.116E+01 0.266E+00 DAV: 2 -0.134717175312E+04 -0.17924E+00 -0.20875E+00 3296 0.178E+00 0.135E+00 DAV: 3 -0.134716288672E+04 0.88664E-02 -0.56928E-02 3552 0.333E-01 0.857E-01 DAV: 4 -0.134715878507E+04 0.41017E-02 -0.36364E-02 3200 0.280E-01 0.341E-01 DAV: 5 -0.134715842538E+04 0.35969E-03 -0.59664E-03 3616 0.129E-01 0.165E-01 DAV: 6 -0.134715859958E+04 -0.17420E-03 -0.22062E-03 3168 0.648E-02 0.657E-02 DAV: 7 -0.134715870765E+04 -0.10807E-03 -0.23929E-04 3040 0.253E-02 0.433E-02 DAV: 8 -0.134715886073E+04 -0.15308E-03 -0.73521E-05 2240 0.128E-02 0.196E-02 DAV: 9 -0.134715902002E+04 -0.15929E-03 -0.25603E-05 2176 0.883E-03 0.832E-03 DAV: 10 -0.134715916054E+04 -0.14053E-03 -0.15381E-05 2144 0.642E-03 0.614E-03 DAV: 11 -0.134715927377E+04 -0.11323E-03 -0.11056E-05 2176 0.515E-03 0.392E-03 DAV: 12 -0.134715938065E+04 -0.10688E-03 -0.12561E-05 2112 0.510E-03 0.337E-03 DAV: 13 -0.134715942798E+04 -0.47331E-04 -0.51053E-06 2208 0.310E-03 23 F= -.13680102E+04 E0= -.13680102E+04 d E =-.272197E+00 curvature: -2.53 expect dE=-0.135E+01 dE for cont linesearch -0.488E-02 ZBRENT: extrapolating opt : 0.5822 next Energy= -1368.015452 (dE=-0.277E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134715533610E+04 0.40445E-02 -0.56023E+00 2816 0.305E+00 0.696E-01 DAV: 2 -0.134716757728E+04 -0.12241E-01 -0.14359E-01 3264 0.469E-01 0.348E-01 DAV: 3 -0.134716697281E+04 0.60447E-03 -0.39477E-03 3488 0.878E-02 0.215E-01 DAV: 4 -0.134716672314E+04 0.24966E-03 -0.24866E-03 3136 0.729E-02 0.855E-02 DAV: 5 -0.134716670358E+04 0.19561E-04 -0.38674E-04 3328 0.333E-02 24 F= -.13680156E+04 E0= -.13680156E+04 d E =-.277630E+00 curvature: -2.74 expect dE=-0.180E+01 dE for cont linesearch -0.466E-05 trial: gam= 0.53781 g(F)= 0.656E+00 g(S)= 0.000E+00 ort = 0.388E-02 (trialstep = 0.271E+00) search vector abs. value= 0.321E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134726142478E+04 -0.94702E-01 -0.25067E+01 2816 0.637E+00 0.181E+00 DAV: 2 -0.134731504402E+04 -0.53619E-01 -0.63470E-01 3328 0.982E-01 0.968E-01 DAV: 3 -0.134731109977E+04 0.39442E-02 -0.18996E-02 3552 0.200E-01 0.550E-01 DAV: 4 -0.134730997308E+04 0.11267E-02 -0.12991E-02 3168 0.167E-01 0.182E-01 DAV: 5 -0.134730989611E+04 0.76965E-04 -0.22468E-03 3456 0.751E-02 0.961E-02 DAV: 6 -0.134730992918E+04 -0.33064E-04 -0.80891E-04 3072 0.373E-02 25 F= -.13681548E+04 E0= -.13681548E+04 d E =-.139225E+00 trial-energy change: -0.139225 1 .order -0.138948 -0.178489 -0.099406 step: 0.6125(harm= 0.6125) dis= 0.05227 next Energy= -1368.217027 (dE=-0.201E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134730247807E+04 0.74180E-02 -0.39700E+01 2816 0.800E+00 0.230E+00 DAV: 2 -0.134738784698E+04 -0.85369E-01 -0.10076E+00 3328 0.124E+00 0.122E+00 DAV: 3 -0.134738146522E+04 0.63818E-02 -0.30542E-02 3552 0.254E-01 0.694E-01 DAV: 4 -0.134737962739E+04 0.18378E-02 -0.20557E-02 3232 0.211E-01 0.228E-01 DAV: 5 -0.134737951579E+04 0.11161E-03 -0.35989E-03 3424 0.954E-02 0.121E-01 DAV: 6 -0.134737956971E+04 -0.53926E-04 -0.12856E-03 3136 0.470E-02 0.586E-02 DAV: 7 -0.134737959954E+04 -0.29825E-04 -0.94811E-05 2304 0.190E-02 26 F= -.13682191E+04 E0= -.13682191E+04 d E =-.203484E+00 curvature: -1.50 expect dE=-0.919E+00 dE for cont linesearch -0.968E-05 trial: gam= 0.94762 g(F)= 0.614E+00 g(S)= 0.000E+00 ort = 0.456E-02 (trialstep = 0.311E+00) search vector abs. value= 0.351E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134747020766E+04 -0.90638E-01 -0.33243E+01 2816 0.740E+00 0.207E+00 DAV: 2 -0.134754317563E+04 -0.72968E-01 -0.83586E-01 3264 0.113E+00 0.881E-01 DAV: 3 -0.134753906615E+04 0.41095E-02 -0.23121E-02 3488 0.217E-01 0.502E-01 DAV: 4 -0.134753772281E+04 0.13433E-02 -0.13724E-02 3264 0.172E-01 0.183E-01 DAV: 5 -0.134753769701E+04 0.25796E-04 -0.22915E-03 3360 0.759E-02 0.103E-01 DAV: 6 -0.134753776834E+04 -0.71328E-04 -0.82291E-04 3168 0.387E-02 27 F= -.13683734E+04 E0= -.13683734E+04 d E =-.154319E+00 trial-energy change: -0.154319 1 .order -0.153172 -0.192370 -0.113973 step: 0.6895(harm= 0.7632) dis= 0.05771 next Energy= -1368.444818 (dE=-0.226E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134752681735E+04 0.10880E-01 -0.49247E+01 2816 0.900E+00 0.253E+00 DAV: 2 -0.134763534286E+04 -0.10853E+00 -0.12431E+00 3232 0.138E+00 0.107E+00 DAV: 3 -0.134762924925E+04 0.60936E-02 -0.34224E-02 3584 0.264E-01 0.614E-01 DAV: 4 -0.134762723739E+04 0.20119E-02 -0.20205E-02 3232 0.210E-01 0.223E-01 DAV: 5 -0.134762721628E+04 0.21108E-04 -0.34229E-03 3424 0.934E-02 0.126E-01 DAV: 6 -0.134762734155E+04 -0.12527E-03 -0.12326E-03 3168 0.477E-02 0.582E-02 DAV: 7 -0.134762744517E+04 -0.10362E-03 -0.98777E-05 2336 0.190E-02 0.391E-02 DAV: 8 -0.134762760513E+04 -0.15997E-03 -0.82107E-05 2112 0.147E-02 0.153E-02 DAV: 9 -0.134762772182E+04 -0.11669E-03 -0.24506E-05 2240 0.847E-03 0.756E-03 DAV: 10 -0.134762782230E+04 -0.10048E-03 -0.11273E-05 2112 0.534E-03 0.491E-03 DAV: 11 -0.134762790860E+04 -0.86293E-04 -0.75291E-06 2208 0.410E-03 28 F= -.13684584E+04 E0= -.13684584E+04 d E =-.239286E+00 curvature: -2.11 expect dE=-0.126E+01 dE for cont linesearch -0.306E-02 trial: gam= 0.87277 g(F)= 0.596E+00 g(S)= 0.000E+00 ort = 0.713E-01 (trialstep = 0.387E+00) search vector abs. value= 0.339E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134769451267E+04 -0.66690E-01 -0.54779E+01 2816 0.952E+00 0.280E+00 DAV: 2 -0.134781462630E+04 -0.12011E+00 -0.13757E+00 3296 0.145E+00 0.129E+00 DAV: 3 -0.134780587287E+04 0.87534E-02 -0.34550E-02 3552 0.269E-01 0.772E-01 DAV: 4 -0.134780308049E+04 0.27924E-02 -0.25684E-02 3264 0.243E-01 0.238E-01 DAV: 5 -0.134780296544E+04 0.11504E-03 -0.47607E-03 3488 0.109E-01 0.135E-01 DAV: 6 -0.134780300220E+04 -0.36752E-04 -0.15624E-03 3296 0.520E-02 0.660E-02 DAV: 7 -0.134780302074E+04 -0.18544E-04 -0.13398E-04 2528 0.239E-02 29 F= -.13686333E+04 E0= -.13686333E+04 d E =-.174895E+00 trial-energy change: -0.174895 1 .order -0.175332 -0.254591 -0.096074 step: 0.6276(harm= 0.6211) dis= 0.04237 next Energy= -1368.663079 (dE=-0.205E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134779032816E+04 0.12674E-01 -0.21275E+01 2816 0.595E+00 0.173E+00 DAV: 2 -0.134783676051E+04 -0.46432E-01 -0.53387E-01 3296 0.910E-01 0.794E-01 DAV: 3 -0.134783330104E+04 0.34595E-02 -0.13476E-02 3552 0.169E-01 0.453E-01 DAV: 4 -0.134783227378E+04 0.10273E-02 -0.95837E-03 3296 0.149E-01 0.142E-01 DAV: 5 -0.134783226831E+04 0.54714E-05 -0.17467E-03 3456 0.654E-02 0.854E-02 DAV: 6 -0.134783230243E+04 -0.34121E-04 -0.54783E-04 3104 0.311E-02 30 F= -.13686622E+04 E0= -.13686622E+04 d E =-.203826E+00 curvature: -1.60 expect dE=-0.848E+00 dE for cont linesearch -0.910E-04 trial: gam= 1.04799 g(F)= 0.530E+00 g(S)= 0.000E+00 ort =-0.139E-01 (trialstep = 0.349E+00) search vector abs. value= 0.423E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134786143078E+04 -0.29162E-01 -0.53311E+01 2816 0.942E+00 0.231E+00 DAV: 2 -0.134797427592E+04 -0.11285E+00 -0.12889E+00 3296 0.140E+00 0.122E+00 DAV: 3 -0.134796761681E+04 0.66591E-02 -0.32498E-02 3584 0.259E-01 0.778E-01 DAV: 4 -0.134796506391E+04 0.25529E-02 -0.24885E-02 3296 0.235E-01 0.256E-01 DAV: 5 -0.134796491120E+04 0.15271E-03 -0.47047E-03 3424 0.109E-01 0.131E-01 DAV: 6 -0.134796503376E+04 -0.12256E-03 -0.15585E-03 3232 0.512E-02 0.614E-02 DAV: 7 -0.134796508562E+04 -0.51859E-04 -0.13283E-04 2464 0.219E-02 31 F= -.13687952E+04 E0= -.13687952E+04 d E =-.132973E+00 trial-energy change: -0.132973 1 .order -0.133059 -0.179943 -0.086175 step: 0.6699(harm= 0.6699) dis= 0.05090 next Energy= -1368.834855 (dE=-0.173E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134791769392E+04 0.47340E-01 -0.45028E+01 2816 0.866E+00 0.211E+00 DAV: 2 -0.134801272031E+04 -0.95026E-01 -0.10894E+00 3328 0.129E+00 0.111E+00 DAV: 3 -0.134800700962E+04 0.57107E-02 -0.27475E-02 3584 0.237E-01 0.697E-01 DAV: 4 -0.134800480612E+04 0.22035E-02 -0.20623E-02 3296 0.215E-01 0.231E-01 DAV: 5 -0.134800472949E+04 0.76629E-04 -0.38782E-03 3392 0.996E-02 0.120E-01 DAV: 6 -0.134800485928E+04 -0.12979E-03 -0.13202E-03 3200 0.473E-02 0.555E-02 DAV: 7 -0.134800493168E+04 -0.72399E-04 -0.10896E-04 2368 0.200E-02 32 F= -.13688346E+04 E0= -.13688346E+04 d E =-.172387E+00 curvature: -2.75 expect dE=-0.153E+01 dE for cont linesearch -0.727E-05 trial: gam= 0.83749 g(F)= 0.557E+00 g(S)= 0.000E+00 ort =-0.334E-02 (trialstep = 0.413E+00) search vector abs. value= 0.352E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134805497676E+04 -0.50117E-01 -0.62796E+01 2816 0.102E+01 0.239E+00 DAV: 2 -0.134818346042E+04 -0.12848E+00 -0.14827E+00 3328 0.150E+00 0.131E+00 DAV: 3 -0.134817507744E+04 0.83830E-02 -0.39933E-02 3552 0.291E-01 0.773E-01 DAV: 4 -0.134817214210E+04 0.29353E-02 -0.27593E-02 3296 0.246E-01 0.259E-01 DAV: 5 -0.134817197850E+04 0.16360E-03 -0.53372E-03 3392 0.115E-01 0.130E-01 DAV: 6 -0.134817209573E+04 -0.11723E-03 -0.16561E-03 3232 0.523E-02 0.637E-02 DAV: 7 -0.134817216255E+04 -0.66815E-04 -0.12825E-04 2464 0.214E-02 33 F= -.13689943E+04 E0= -.13689943E+04 d E =-.159701E+00 trial-energy change: -0.159701 1 .order -0.159123 -0.229015 -0.089231 step: 0.6668(harm= 0.6770) dis= 0.04927 next Energy= -1369.021803 (dE=-0.187E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134816177498E+04 0.10321E-01 -0.23661E+01 2816 0.623E+00 0.146E+00 DAV: 2 -0.134820987866E+04 -0.48104E-01 -0.55731E-01 3328 0.924E-01 0.806E-01 DAV: 3 -0.134820670933E+04 0.31693E-02 -0.15175E-02 3552 0.179E-01 0.484E-01 DAV: 4 -0.134820556779E+04 0.11415E-02 -0.10566E-02 3264 0.154E-01 0.161E-01 DAV: 5 -0.134820553723E+04 0.30556E-04 -0.21207E-03 3424 0.731E-02 0.817E-02 DAV: 6 -0.134820560734E+04 -0.70109E-04 -0.63159E-04 3232 0.328E-02 34 F= -.13690229E+04 E0= -.13690229E+04 d E =-.188296E+00 curvature: -2.14 expect dE=-0.106E+01 dE for cont linesearch -0.499E-05 trial: gam= 0.89494 g(F)= 0.494E+00 g(S)= 0.000E+00 ort = 0.286E-02 (trialstep = 0.464E+00) search vector abs. value= 0.332E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134821842180E+04 -0.12885E-01 -0.75717E+01 2816 0.111E+01 0.283E+00 DAV: 2 -0.134837367237E+04 -0.15525E+00 -0.17462E+00 3296 0.162E+00 0.131E+00 DAV: 3 -0.134836219858E+04 0.11474E-01 -0.41535E-02 3552 0.301E-01 0.778E-01 DAV: 4 -0.134835842615E+04 0.37724E-02 -0.35914E-02 3328 0.285E-01 0.229E-01 DAV: 5 -0.134835835160E+04 0.74559E-04 -0.68358E-03 3328 0.122E-01 0.156E-01 DAV: 6 -0.134835832842E+04 0.23176E-04 -0.21917E-03 3296 0.600E-02 0.744E-02 DAV: 7 -0.134835840422E+04 -0.75798E-04 -0.15107E-04 2528 0.244E-02 35 F= -.13691673E+04 E0= -.13691673E+04 d E =-.144391E+00 trial-energy change: -0.144391 1 .order -0.143970 -0.230434 -0.057506 step: 0.6153(harm= 0.6182) dis= 0.04225 next Energy= -1369.176666 (dE=-0.154E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134835606712E+04 0.22613E-02 -0.80748E+00 2816 0.364E+00 0.918E-01 DAV: 2 -0.134837244207E+04 -0.16375E-01 -0.18536E-01 3296 0.530E-01 0.428E-01 DAV: 3 -0.134837120206E+04 0.12400E-02 -0.44157E-03 3584 0.983E-02 0.262E-01 DAV: 4 -0.134837083320E+04 0.36886E-03 -0.39696E-03 3296 0.964E-02 0.776E-02 DAV: 5 -0.134837087314E+04 -0.39942E-04 -0.81726E-04 3328 0.423E-02 36 F= -.13691770E+04 E0= -.13691770E+04 d E =-.154126E+00 curvature: -2.06 expect dE=-0.969E+00 dE for cont linesearch -0.387E-08 trial: gam= 0.94567 g(F)= 0.470E+00 g(S)= 0.000E+00 ort = 0.789E-04 (trialstep = 0.477E+00) search vector abs. value= 0.343E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134838198614E+04 -0.11153E-01 -0.71614E+01 2816 0.107E+01 0.234E+00 DAV: 2 -0.134853078231E+04 -0.14880E+00 -0.16749E+00 3264 0.158E+00 0.127E+00 DAV: 3 -0.134852248505E+04 0.82973E-02 -0.38916E-02 3616 0.279E-01 0.817E-01 DAV: 4 -0.134851900137E+04 0.34837E-02 -0.31239E-02 3296 0.260E-01 0.267E-01 DAV: 5 -0.134851885061E+04 0.15075E-03 -0.57151E-03 3424 0.122E-01 0.147E-01 DAV: 6 -0.134851897955E+04 -0.12894E-03 -0.21279E-03 3232 0.615E-02 0.726E-02 DAV: 7 -0.134851904014E+04 -0.60593E-04 -0.21670E-04 2912 0.257E-02 37 F= -.13693212E+04 E0= -.13693212E+04 d E =-.144219E+00 trial-energy change: -0.144219 1 .order -0.146053 -0.224142 -0.067964 step: 0.7089(harm= 0.6846) dis= 0.05197 next Energy= -1369.337532 (dE=-0.161E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134850479667E+04 0.14183E-01 -0.16930E+01 2816 0.524E+00 0.114E+00 DAV: 2 -0.134853932281E+04 -0.34526E-01 -0.39064E-01 3264 0.769E-01 0.610E-01 DAV: 3 -0.134853738106E+04 0.19417E-02 -0.92995E-03 3616 0.136E-01 0.384E-01 DAV: 4 -0.134853660221E+04 0.77885E-03 -0.69241E-03 3264 0.123E-01 0.127E-01 DAV: 5 -0.134853662524E+04 -0.23021E-04 -0.12733E-03 3360 0.572E-02 0.708E-02 DAV: 6 -0.134853669793E+04 -0.72694E-04 -0.49635E-04 3136 0.301E-02 38 F= -.13693369E+04 E0= -.13693369E+04 d E =-.159853E+00 curvature: -2.47 expect dE=-0.956E+00 dE for cont linesearch -0.925E-04 trial: gam= 0.79221 g(F)= 0.387E+00 g(S)= 0.000E+00 ort =-0.113E-01 (trialstep = 0.523E+00) search vector abs. value= 0.253E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134851153941E+04 0.25086E-01 -0.64198E+01 2816 0.103E+01 0.315E+00 DAV: 2 -0.134864861334E+04 -0.13707E+00 -0.15654E+00 3296 0.154E+00 0.162E+00 DAV: 3 -0.134863885047E+04 0.97629E-02 -0.39466E-02 3584 0.281E-01 0.100E+00 DAV: 4 -0.134863539909E+04 0.34514E-02 -0.27010E-02 3296 0.244E-01 0.234E-01 DAV: 5 -0.134863538447E+04 0.14624E-04 -0.52466E-03 3488 0.113E-01 0.139E-01 DAV: 6 -0.134863545746E+04 -0.72999E-04 -0.14480E-03 3232 0.489E-02 0.746E-02 DAV: 7 -0.134863551622E+04 -0.58752E-04 -0.17771E-04 2560 0.257E-02 39 F= -.13694332E+04 E0= -.13694332E+04 d E =-.963301E-01 trial-energy change: -0.096330 1 .order -0.096995 -0.198036 0.004045 step: 0.5127(harm= 0.5129) dis= 0.03014 next Energy= -1369.433231 (dE=-0.964E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134863560561E+04 -0.14815E-03 -0.26160E-02 3232 0.207E-01 0.617E-02 DAV: 2 -0.134863573362E+04 -0.12800E-03 -0.54441E-04 3232 0.293E-02 0.336E-02 DAV: 3 -0.134863580419E+04 -0.70572E-04 -0.17874E-05 2176 0.685E-03 40 F= -.13694335E+04 E0= -.13694335E+04 d E =-.966760E-01 curvature: -1.71 expect dE=-0.652E+00 dE for cont linesearch -0.670E-06 trial: gam= 0.96685 g(F)= 0.381E+00 g(S)= 0.000E+00 ort =-0.995E-03 (trialstep = 0.480E+00) search vector abs. value= 0.274E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134865849635E+04 -0.22763E-01 -0.57171E+01 2816 0.973E+00 0.254E+00 DAV: 2 -0.134877987283E+04 -0.12138E+00 -0.13197E+00 3232 0.141E+00 0.103E+00 DAV: 3 -0.134877304648E+04 0.68264E-02 -0.33055E-02 3648 0.253E-01 0.613E-01 DAV: 4 -0.134877096706E+04 0.20794E-02 -0.18993E-02 3296 0.206E-01 0.202E-01 DAV: 5 -0.134877099481E+04 -0.27745E-04 -0.34495E-03 3392 0.920E-02 0.119E-01 DAV: 6 -0.134877100010E+04 -0.52952E-05 -0.10903E-03 3232 0.433E-02 0.670E-02 DAV: 7 -0.134877098853E+04 0.11572E-04 -0.93155E-05 2368 0.205E-02 41 F= -.13695612E+04 E0= -.13695612E+04 d E =-.127632E+00 trial-energy change: -0.127632 1 .order -0.126673 -0.182616 -0.070730 step: 0.7613(harm= 0.7842) dis= 0.03992 next Energy= -1369.582030 (dE=-0.148E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134875841192E+04 0.12588E-01 -0.19551E+01 2816 0.571E+00 0.149E+00 DAV: 2 -0.134879970399E+04 -0.41292E-01 -0.45071E-01 3232 0.829E-01 0.609E-01 DAV: 3 -0.134879729767E+04 0.24063E-02 -0.11377E-02 3680 0.149E-01 0.353E-01 DAV: 4 -0.134879653868E+04 0.75899E-03 -0.63312E-03 3296 0.121E-01 0.113E-01 DAV: 5 -0.134879657551E+04 -0.36836E-04 -0.11973E-03 3360 0.542E-02 0.715E-02 DAV: 6 -0.134879659490E+04 -0.19389E-04 -0.37492E-04 3168 0.258E-02 42 F= -.13695819E+04 E0= -.13695819E+04 d E =-.148343E+00 curvature: -2.81 expect dE=-0.133E+01 dE for cont linesearch -0.117E-05 trial: gam= 1.22163 g(F)= 0.474E+00 g(S)= 0.000E+00 ort =-0.107E-02 (trialstep = 0.322E+00) search vector abs. value= 0.456E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134884330252E+04 -0.46727E-01 -0.40705E+01 2816 0.829E+00 0.175E+00 DAV: 2 -0.134892643058E+04 -0.83128E-01 -0.90633E-01 3232 0.120E+00 0.922E-01 DAV: 3 -0.134892225368E+04 0.41769E-02 -0.21400E-02 3680 0.204E-01 0.562E-01 DAV: 4 -0.134892066339E+04 0.15903E-02 -0.13551E-02 3264 0.178E-01 0.154E-01 DAV: 5 -0.134892074954E+04 -0.86145E-04 -0.26244E-03 3328 0.799E-02 0.974E-02 DAV: 6 -0.134892077660E+04 -0.27060E-04 -0.79658E-04 3264 0.381E-02 43 F= -.13696967E+04 E0= -.13696967E+04 d E =-.114792E+00 trial-energy change: -0.114792 1 .order -0.114361 -0.152392 -0.076330 step: 0.6259(harm= 0.6459) dis= 0.04452 next Energy= -1369.732959 (dE=-0.151E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134890080454E+04 0.19945E-01 -0.36061E+01 2816 0.779E+00 0.165E+00 DAV: 2 -0.134897436204E+04 -0.73558E-01 -0.80298E-01 3264 0.112E+00 0.869E-01 DAV: 3 -0.134897064390E+04 0.37181E-02 -0.18980E-02 3648 0.192E-01 0.533E-01 DAV: 4 -0.134896916114E+04 0.14828E-02 -0.11907E-02 3264 0.168E-01 0.144E-01 DAV: 5 -0.134896924462E+04 -0.83471E-04 -0.23357E-03 3328 0.757E-02 0.924E-02 DAV: 6 -0.134896928567E+04 -0.41053E-04 -0.71845E-04 3264 0.363E-02 44 F= -.13697355E+04 E0= -.13697355E+04 d E =-.153637E+00 curvature: -3.10 expect dE=-0.105E+01 dE for cont linesearch -0.201E-03 trial: gam= 0.67731 g(F)= 0.338E+00 g(S)= 0.000E+00 ort = 0.172E-01 (trialstep = 0.383E+00) search vector abs. value= 0.245E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134900852058E+04 -0.39276E-01 -0.31760E+01 2816 0.720E+00 0.173E+00 DAV: 2 -0.134907309010E+04 -0.64570E-01 -0.71562E-01 3296 0.105E+00 0.833E-01 DAV: 3 -0.134906954103E+04 0.35491E-02 -0.19122E-02 3584 0.194E-01 0.482E-01 DAV: 4 -0.134906832777E+04 0.12133E-02 -0.86062E-03 3264 0.138E-01 0.144E-01 DAV: 5 -0.134906842458E+04 -0.96804E-04 -0.17079E-03 3392 0.647E-02 0.770E-02 DAV: 6 -0.134906847787E+04 -0.53290E-04 -0.42719E-04 3200 0.289E-02 45 F= -.13698285E+04 E0= -.13698285E+04 d E =-.930128E-01 trial-energy change: -0.093013 1 .order -0.092614 -0.133777 -0.051452 step: 0.6225(harm= 0.6225) dis= 0.03274 next Energy= -1369.844207 (dE=-0.109E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134906573623E+04 0.26883E-02 -0.12405E+01 2816 0.450E+00 0.108E+00 DAV: 2 -0.134909093856E+04 -0.25202E-01 -0.27949E-01 3328 0.659E-01 0.520E-01 DAV: 3 -0.134908955738E+04 0.13812E-02 -0.75211E-03 3680 0.122E-01 0.307E-01 DAV: 4 -0.134908907942E+04 0.47797E-03 -0.33763E-03 3232 0.868E-02 0.916E-02 DAV: 5 -0.134908913597E+04 -0.56557E-04 -0.70748E-04 3360 0.424E-02 46 F= -.13698451E+04 E0= -.13698451E+04 d E =-.109589E+00 curvature: -2.19 expect dE=-0.743E+00 dE for cont linesearch -0.154E-04 trial: gam= 1.02690 g(F)= 0.340E+00 g(S)= 0.000E+00 ort = 0.416E-02 (trialstep = 0.360E+00) search vector abs. value= 0.293E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134912078708E+04 -0.31708E-01 -0.33013E+01 2816 0.739E+00 0.193E+00 DAV: 2 -0.134918826212E+04 -0.67475E-01 -0.73760E-01 3296 0.106E+00 0.817E-01 DAV: 3 -0.134918492702E+04 0.33351E-02 -0.19050E-02 3584 0.191E-01 0.499E-01 DAV: 4 -0.134918388660E+04 0.10404E-02 -0.12261E-02 3264 0.163E-01 0.157E-01 DAV: 5 -0.134918390069E+04 -0.14085E-04 -0.23059E-03 3328 0.719E-02 0.949E-02 DAV: 6 -0.134918395699E+04 -0.56303E-04 -0.75401E-04 3232 0.346E-02 47 F= -.13699377E+04 E0= -.13699377E+04 d E =-.925911E-01 trial-energy change: -0.092591 1 .order -0.092497 -0.123916 -0.061078 step: 0.7103(harm= 0.7103) dis= 0.04115 next Energy= -1369.967284 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134915916831E+04 0.24732E-01 -0.31193E+01 2816 0.719E+00 0.188E+00 DAV: 2 -0.134922281283E+04 -0.63645E-01 -0.69678E-01 3328 0.103E+00 0.786E-01 DAV: 3 -0.134921966211E+04 0.31507E-02 -0.17961E-02 3552 0.186E-01 0.476E-01 DAV: 4 -0.134921866587E+04 0.99624E-03 -0.11400E-02 3264 0.158E-01 0.151E-01 DAV: 5 -0.134921869695E+04 -0.31081E-04 -0.21625E-03 3328 0.693E-02 0.925E-02 DAV: 6 -0.134921875934E+04 -0.62390E-04 -0.69281E-04 3232 0.333E-02 48 F= -.13699701E+04 E0= -.13699701E+04 d E =-.125003E+00 curvature: -3.03 expect dE=-0.861E+00 dE for cont linesearch -0.374E-04 trial: gam= 0.71132 g(F)= 0.284E+00 g(S)= 0.000E+00 ort = 0.602E-02 (trialstep = 0.430E+00) search vector abs. value= 0.178E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134924553505E+04 -0.26838E-01 -0.28516E+01 2816 0.693E+00 0.183E+00 DAV: 2 -0.134930512119E+04 -0.59586E-01 -0.66423E-01 3264 0.102E+00 0.862E-01 DAV: 3 -0.134930123344E+04 0.38877E-02 -0.18024E-02 3584 0.194E-01 0.497E-01 DAV: 4 -0.134930022044E+04 0.10130E-02 -0.87206E-03 3264 0.138E-01 0.165E-01 DAV: 5 -0.134930025674E+04 -0.36300E-04 -0.18101E-03 3488 0.669E-02 0.764E-02 DAV: 6 -0.134930031864E+04 -0.61899E-04 -0.33797E-04 3040 0.236E-02 49 F= -.13700506E+04 E0= -.13700506E+04 d E =-.804907E-01 trial-energy change: -0.080491 1 .order -0.079560 -0.124097 -0.035023 step: 0.5861(harm= 0.5994) dis= 0.02487 next Energy= -1370.056985 (dE=-0.869E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134930057172E+04 -0.31498E-03 -0.37465E+00 2880 0.252E+00 0.672E-01 DAV: 2 -0.134930839790E+04 -0.78262E-02 -0.87115E-02 3328 0.371E-01 0.311E-01 DAV: 3 -0.134930791030E+04 0.48760E-03 -0.23373E-03 3584 0.702E-02 0.173E-01 DAV: 4 -0.134930782919E+04 0.81109E-04 -0.10961E-03 3200 0.496E-02 0.558E-02 DAV: 5 -0.134930787094E+04 -0.41752E-04 -0.22238E-04 2912 0.243E-02 50 F= -.13700577E+04 E0= -.13700577E+04 d E =-.876016E-01 curvature: -1.84 expect dE=-0.414E+00 dE for cont linesearch -0.400E-04 trial: gam= 0.81666 g(F)= 0.226E+00 g(S)= 0.000E+00 ort = 0.622E-02 (trialstep = 0.461E+00) search vector abs. value= 0.142E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134932119142E+04 -0.13362E-01 -0.26461E+01 2816 0.674E+00 0.189E+00 DAV: 2 -0.134937800007E+04 -0.56809E-01 -0.62803E-01 3264 0.998E-01 0.749E-01 DAV: 3 -0.134937424109E+04 0.37590E-02 -0.16199E-02 3488 0.186E-01 0.415E-01 DAV: 4 -0.134937331192E+04 0.92918E-03 -0.93362E-03 3264 0.144E-01 0.144E-01 DAV: 5 -0.134937330097E+04 0.10952E-04 -0.17370E-03 3456 0.647E-02 0.781E-02 DAV: 6 -0.134937333278E+04 -0.31811E-04 -0.42398E-04 3168 0.260E-02 51 F= -.13701244E+04 E0= -.13701244E+04 d E =-.667272E-01 trial-energy change: -0.066727 1 .order -0.066389 -0.106475 -0.026303 step: 0.6128(harm= 0.6128) dis= 0.02246 next Energy= -1370.128412 (dE=-0.707E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134937209161E+04 0.12094E-02 -0.28550E+00 2880 0.222E+00 0.631E-01 DAV: 2 -0.134937822335E+04 -0.61317E-02 -0.67610E-02 3264 0.327E-01 0.245E-01 DAV: 3 -0.134937783995E+04 0.38340E-03 -0.17012E-03 3520 0.605E-02 0.137E-01 DAV: 4 -0.134937776306E+04 0.76892E-04 -0.96145E-04 3296 0.479E-02 52 F= -.13701292E+04 E0= -.13701292E+04 d E =-.715148E-01 curvature: -1.89 expect dE=-0.459E+00 dE for cont linesearch -0.154E-04 trial: gam= 1.08525 g(F)= 0.243E+00 g(S)= 0.000E+00 ort =-0.341E-02 (trialstep = 0.366E+00) search vector abs. value= 0.191E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134940334561E+04 -0.25506E-01 -0.22598E+01 2816 0.624E+00 0.151E+00 DAV: 2 -0.134944896721E+04 -0.45622E-01 -0.51062E-01 3232 0.905E-01 0.696E-01 DAV: 3 -0.134944631218E+04 0.26550E-02 -0.13047E-02 3488 0.164E-01 0.407E-01 DAV: 4 -0.134944558260E+04 0.72958E-03 -0.87726E-03 3264 0.141E-01 0.141E-01 DAV: 5 -0.134944555728E+04 0.25321E-04 -0.16125E-03 3584 0.640E-02 0.745E-02 DAV: 6 -0.134944558404E+04 -0.26764E-04 -0.42974E-04 3200 0.272E-02 53 F= -.13701968E+04 E0= -.13701968E+04 d E =-.676184E-01 trial-energy change: -0.067618 1 .order -0.065863 -0.087663 -0.044063 step: 0.6274(harm= 0.7357) dis= 0.02490 next Energy= -1370.213226 (dE=-0.840E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134944429278E+04 0.12645E-02 -0.11551E+01 2816 0.446E+00 0.108E+00 DAV: 2 -0.134946763680E+04 -0.23344E-01 -0.26072E-01 3232 0.647E-01 0.498E-01 DAV: 3 -0.134946627422E+04 0.13626E-02 -0.66377E-03 3520 0.117E-01 0.294E-01 DAV: 4 -0.134946588158E+04 0.39265E-03 -0.43887E-03 3232 0.101E-01 0.988E-02 DAV: 5 -0.134946588861E+04 -0.70364E-05 -0.84198E-04 3488 0.464E-02 54 F= -.13702168E+04 E0= -.13702168E+04 d E =-.876053E-01 curvature: -2.68 expect dE=-0.425E+00 dE for cont linesearch -0.146E-02 ZBRENT: extrapolating opt : 0.7229 next Energy= -1370.218367 (dE=-0.891E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134946441893E+04 0.14627E-02 -0.15351E+00 2880 0.163E+00 0.403E-01 DAV: 2 -0.134946759128E+04 -0.31724E-02 -0.35243E-02 3264 0.237E-01 0.184E-01 DAV: 3 -0.134946743081E+04 0.16047E-03 -0.86758E-04 3520 0.438E-02 0.109E-01 DAV: 4 -0.134946742784E+04 0.29718E-05 -0.63456E-04 3008 0.395E-02 55 F= -.13702182E+04 E0= -.13702182E+04 d E =-.889930E-01 curvature: -2.83 expect dE=-0.587E+00 dE for cont linesearch -0.121E-03 trial: gam= 0.85159 g(F)= 0.207E+00 g(S)= 0.000E+00 ort =-0.902E-02 (trialstep = 0.437E+00) search vector abs. value= 0.158E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134946681094E+04 0.61987E-03 -0.27200E+01 2816 0.681E+00 0.171E+00 DAV: 2 -0.134952173657E+04 -0.54926E-01 -0.62752E-01 3296 0.101E+00 0.845E-01 DAV: 3 -0.134951803917E+04 0.36974E-02 -0.17102E-02 3520 0.190E-01 0.485E-01 DAV: 4 -0.134951709169E+04 0.94748E-03 -0.92363E-03 3296 0.143E-01 0.158E-01 DAV: 5 -0.134951710905E+04 -0.17359E-04 -0.17797E-03 3648 0.696E-02 0.709E-02 DAV: 6 -0.134951716414E+04 -0.55089E-04 -0.36411E-04 3136 0.254E-02 56 F= -.13702695E+04 E0= -.13702695E+04 d E =-.513180E-01 trial-energy change: -0.051318 1 .order -0.050498 -0.087355 -0.013640 step: 0.5123(harm= 0.5182) dis= 0.01961 next Energy= -1370.270709 (dE=-0.525E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134951681744E+04 0.29161E-03 -0.80503E-01 2944 0.117E+00 0.300E-01 DAV: 2 -0.134951847484E+04 -0.16574E-02 -0.18691E-02 3296 0.174E-01 0.142E-01 DAV: 3 -0.134951839475E+04 0.80082E-04 -0.49871E-04 3392 0.326E-02 57 F= -.13702710E+04 E0= -.13702710E+04 d E =-.527754E-01 curvature: -2.03 expect dE=-0.351E+00 dE for cont linesearch -0.751E-05 trial: gam= 0.78112 g(F)= 0.172E+00 g(S)= 0.000E+00 ort = 0.241E-02 (trialstep = 0.452E+00) search vector abs. value= 0.114E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134953441022E+04 -0.15935E-01 -0.21289E+01 2816 0.609E+00 0.161E+00 DAV: 2 -0.134957769224E+04 -0.43282E-01 -0.48307E-01 3264 0.892E-01 0.682E-01 DAV: 3 -0.134957517320E+04 0.25190E-02 -0.13047E-02 3488 0.166E-01 0.404E-01 DAV: 4 -0.134957449641E+04 0.67679E-03 -0.77101E-03 3264 0.133E-01 0.130E-01 DAV: 5 -0.134957447665E+04 0.19754E-04 -0.13687E-03 3456 0.608E-02 0.683E-02 DAV: 6 -0.134957449448E+04 -0.17828E-04 -0.46627E-04 3200 0.290E-02 58 F= -.13703302E+04 E0= -.13703302E+04 d E =-.591848E-01 trial-energy change: -0.059185 1 .order -0.058421 -0.078839 -0.038003 step: 0.8033(harm= 0.8732) dis= 0.02610 next Energy= -1370.345279 (dE=-0.743E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134956458043E+04 0.98962E-02 -0.12854E+01 2816 0.474E+00 0.125E+00 DAV: 2 -0.134959096768E+04 -0.26387E-01 -0.29370E-01 3296 0.695E-01 0.522E-01 DAV: 3 -0.134958936395E+04 0.16037E-02 -0.77120E-03 3520 0.128E-01 0.301E-01 DAV: 4 -0.134958891268E+04 0.45127E-03 -0.43987E-03 3264 0.100E-01 0.970E-02 DAV: 5 -0.134958891882E+04 -0.61377E-05 -0.77997E-04 3392 0.461E-02 59 F= -.13703468E+04 E0= -.13703468E+04 d E =-.758236E-01 curvature: -2.77 expect dE=-0.667E+00 dE for cont linesearch -0.380E-03 trial: gam= 1.41978 g(F)= 0.241E+00 g(S)= 0.000E+00 ort = 0.125E-01 (trialstep = 0.231E+00) search vector abs. value= 0.257E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134961171723E+04 -0.22805E-01 -0.12581E+01 2816 0.468E+00 0.108E+00 DAV: 2 -0.134963763988E+04 -0.25923E-01 -0.28643E-01 3264 0.683E-01 0.488E-01 DAV: 3 -0.134963622655E+04 0.14133E-02 -0.69984E-03 3552 0.124E-01 0.283E-01 DAV: 4 -0.134963594093E+04 0.28562E-03 -0.41038E-03 3296 0.956E-02 0.940E-02 DAV: 5 -0.134963597018E+04 -0.29254E-04 -0.74435E-04 3552 0.461E-02 60 F= -.13703950E+04 E0= -.13703950E+04 d E =-.481705E-01 trial-energy change: -0.048170 1 .order -0.048230 -0.059773 -0.036687 step: 0.5991(harm= 0.5991) dis= 0.02724 next Energy= -1370.424197 (dE=-0.774E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134960003619E+04 0.35905E-01 -0.31750E+01 2816 0.742E+00 0.172E+00 DAV: 2 -0.134966520878E+04 -0.65173E-01 -0.72231E-01 3264 0.108E+00 0.781E-01 DAV: 3 -0.134966152159E+04 0.36872E-02 -0.17843E-02 3552 0.197E-01 0.450E-01 DAV: 4 -0.134966055189E+04 0.96971E-03 -0.10199E-02 3296 0.151E-01 0.149E-01 DAV: 5 -0.134966056117E+04 -0.92794E-05 -0.18589E-03 3616 0.724E-02 0.736E-02 DAV: 6 -0.134966062224E+04 -0.61073E-04 -0.43383E-04 3264 0.276E-02 61 F= -.13704211E+04 E0= -.13704211E+04 d E =-.742759E-01 curvature: -2.98 expect dE=-0.572E+00 dE for cont linesearch -0.275E-03 trial: gam= 0.90229 g(F)= 0.192E+00 g(S)= 0.000E+00 ort =-0.154E-01 (trialstep = 0.305E+00) search vector abs. value= 0.226E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134966600699E+04 -0.54458E-02 -0.19794E+01 2816 0.586E+00 0.121E+00 DAV: 2 -0.134970590520E+04 -0.39898E-01 -0.43719E-01 3264 0.844E-01 0.650E-01 DAV: 3 -0.134970401297E+04 0.18922E-02 -0.10127E-02 3584 0.145E-01 0.393E-01 DAV: 4 -0.134970351318E+04 0.49979E-03 -0.73141E-03 3296 0.130E-01 0.117E-01 DAV: 5 -0.134970352207E+04 -0.88882E-05 -0.13704E-03 3424 0.594E-02 0.679E-02 DAV: 6 -0.134970357335E+04 -0.51280E-04 -0.41836E-04 3232 0.268E-02 62 F= -.13704639E+04 E0= -.13704639E+04 d E =-.427935E-01 trial-energy change: -0.042793 1 .order -0.041984 -0.054281 -0.029688 step: 0.5733(harm= 0.6730) dis= 0.02536 next Energy= -1370.477504 (dE=-0.564E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134969204725E+04 0.11475E-01 -0.15347E+01 2816 0.516E+00 0.107E+00 DAV: 2 -0.134972299518E+04 -0.30948E-01 -0.33966E-01 3264 0.744E-01 0.573E-01 DAV: 3 -0.134972152323E+04 0.14719E-02 -0.78426E-03 3616 0.127E-01 0.348E-01 DAV: 4 -0.134972112054E+04 0.40269E-03 -0.56634E-03 3264 0.115E-01 0.103E-01 DAV: 5 -0.134972112450E+04 -0.39571E-05 -0.10738E-03 3424 0.527E-02 0.601E-02 DAV: 6 -0.134972116197E+04 -0.37474E-04 -0.31963E-04 3104 0.237E-02 63 F= -.13704812E+04 E0= -.13704812E+04 d E =-.601019E-01 curvature: -3.95 expect dE=-0.542E+00 dE for cont linesearch -0.123E-02 trial: gam= 0.34702 g(F)= 0.137E+00 g(S)= 0.000E+00 ort = 0.265E-01 (trialstep = 0.359E+00) search vector abs. value= 0.427E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134974703594E+04 -0.25911E-01 -0.59178E+00 2816 0.324E+00 0.983E-01 DAV: 2 -0.134975916875E+04 -0.12133E-01 -0.14408E-01 3328 0.492E-01 0.446E-01 DAV: 3 -0.134975826016E+04 0.90859E-03 -0.49018E-03 3584 0.102E-01 0.253E-01 DAV: 4 -0.134975803014E+04 0.23002E-03 -0.19901E-03 3232 0.683E-02 0.839E-02 DAV: 5 -0.134975804815E+04 -0.18015E-04 -0.39188E-04 3232 0.334E-02 64 F= -.13705198E+04 E0= -.13705198E+04 d E =-.385897E-01 trial-energy change: -0.038590 1 .order -0.038175 -0.052443 -0.023906 step: 0.6197(harm= 0.6590) dis= 0.01391 next Energy= -1370.528645 (dE=-0.475E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134976096246E+04 -0.29323E-02 -0.31309E+00 2816 0.236E+00 0.724E-01 DAV: 2 -0.134976742129E+04 -0.64588E-02 -0.76482E-02 3328 0.358E-01 0.321E-01 DAV: 3 -0.134976694033E+04 0.48096E-03 -0.25585E-03 3584 0.741E-02 0.177E-01 DAV: 4 -0.134976683177E+04 0.10856E-03 -0.10478E-03 3200 0.495E-02 0.601E-02 DAV: 5 -0.134976684266E+04 -0.10886E-04 -0.19901E-04 2752 0.247E-02 65 F= -.13705298E+04 E0= -.13705298E+04 d E =-.485842E-01 curvature: -0.95 expect dE=-0.138E+00 dE for cont linesearch -0.200E-03 trial: gam= 1.10735 g(F)= 0.146E+00 g(S)= 0.000E+00 ort = 0.951E-02 (trialstep = 0.254E+00) search vector abs. value= 0.691E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134979043001E+04 -0.23598E-01 -0.48030E+00 2816 0.290E+00 0.827E-01 DAV: 2 -0.134980026447E+04 -0.98345E-02 -0.11163E-01 3264 0.426E-01 0.330E-01 DAV: 3 -0.134979959408E+04 0.67039E-03 -0.29111E-03 3584 0.793E-02 0.193E-01 DAV: 4 -0.134979943520E+04 0.15888E-03 -0.18959E-03 3232 0.661E-02 0.635E-02 DAV: 5 -0.134979942805E+04 0.71515E-05 -0.33787E-04 3168 0.303E-02 66 F= -.13705630E+04 E0= -.13705630E+04 d E =-.332194E-01 trial-energy change: -0.033219 1 .order -0.033043 -0.039762 -0.026324 step: 0.7516(harm= 0.7516) dis= 0.02387 next Energy= -1370.588604 (dE=-0.588E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134978834556E+04 0.11090E-01 -0.18426E+01 2816 0.568E+00 0.163E+00 DAV: 2 -0.134982613007E+04 -0.37785E-01 -0.43033E-01 3296 0.835E-01 0.652E-01 DAV: 3 -0.134982340090E+04 0.27292E-02 -0.11317E-02 3584 0.156E-01 0.378E-01 DAV: 4 -0.134982258850E+04 0.81239E-03 -0.73011E-03 3296 0.130E-01 0.126E-01 DAV: 5 -0.134982254026E+04 0.48247E-04 -0.13245E-03 3456 0.593E-02 0.768E-02 DAV: 6 -0.134982254828E+04 -0.80273E-05 -0.45362E-04 3168 0.291E-02 67 F= -.13705872E+04 E0= -.13705872E+04 d E =-.574271E-01 curvature: -1.66 expect dE=-0.287E+00 dE for cont linesearch -0.109E-03 trial: gam= 1.31228 g(F)= 0.173E+00 g(S)= 0.000E+00 ort =-0.675E-02 (trialstep = 0.182E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134983858980E+04 -0.16050E-01 -0.43271E+00 2816 0.274E+00 0.560E-01 DAV: 2 -0.134984758782E+04 -0.89980E-02 -0.98949E-02 3264 0.401E-01 0.270E-01 DAV: 3 -0.134984715522E+04 0.43261E-03 -0.22850E-03 3616 0.716E-02 0.159E-01 DAV: 4 -0.134984706633E+04 0.88888E-04 -0.13242E-03 3264 0.568E-02 0.540E-02 DAV: 5 -0.134984708593E+04 -0.19605E-04 -0.22578E-04 2944 0.267E-02 68 F= -.13706128E+04 E0= -.13706128E+04 d E =-.256308E-01 trial-energy change: -0.025631 1 .order -0.025345 -0.029762 -0.020929 step: 0.6120(harm= 0.6120) dis= 0.02964 next Energy= -1370.637345 (dE=-0.501E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134982037754E+04 0.26689E-01 -0.24230E+01 2816 0.647E+00 0.132E+00 DAV: 2 -0.134987077782E+04 -0.50400E-01 -0.55603E-01 3264 0.948E-01 0.648E-01 DAV: 3 -0.134986812323E+04 0.26546E-02 -0.12780E-02 3616 0.170E-01 0.382E-01 DAV: 4 -0.134986737685E+04 0.74639E-03 -0.77354E-03 3264 0.136E-01 0.132E-01 DAV: 5 -0.134986737769E+04 -0.84307E-06 -0.13808E-03 3520 0.636E-02 0.661E-02 DAV: 6 -0.134986741909E+04 -0.41405E-04 -0.38483E-04 3200 0.271E-02 69 F= -.13706356E+04 E0= -.13706356E+04 d E =-.483772E-01 curvature: -2.51 expect dE=-0.396E+00 dE for cont linesearch -0.261E-03 trial: gam= 0.77121 g(F)= 0.158E+00 g(S)= 0.000E+00 ort =-0.118E-01 (trialstep = 0.268E+00) search vector abs. value= 0.939E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134988855666E+04 -0.21179E-01 -0.66205E+00 2816 0.338E+00 0.718E-01 DAV: 2 -0.134990218896E+04 -0.13632E-01 -0.15511E-01 3264 0.501E-01 0.402E-01 DAV: 3 -0.134990154138E+04 0.64758E-03 -0.38270E-03 3552 0.895E-02 0.248E-01 DAV: 4 -0.134990137705E+04 0.16433E-03 -0.27590E-03 3264 0.784E-02 0.876E-02 DAV: 5 -0.134990137894E+04 -0.18806E-05 -0.47347E-04 3456 0.372E-02 70 F= -.13706704E+04 E0= -.13706704E+04 d E =-.347795E-01 trial-energy change: -0.034780 1 .order -0.034461 -0.039773 -0.029148 step: 1.0021(harm= 1.0021) dis= 0.04343 next Energy= -1370.710022 (dE=-0.744E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134983847741E+04 0.62900E-01 -0.49695E+01 2816 0.925E+00 0.198E+00 DAV: 2 -0.134994126452E+04 -0.10279E+00 -0.11668E+00 3328 0.137E+00 0.110E+00 DAV: 3 -0.134993600711E+04 0.52574E-02 -0.29023E-02 3616 0.248E-01 0.677E-01 DAV: 4 -0.134993434101E+04 0.16661E-02 -0.21138E-02 3296 0.215E-01 0.242E-01 DAV: 5 -0.134993420722E+04 0.13378E-03 -0.35899E-03 3616 0.103E-01 0.115E-01 DAV: 6 -0.134993429618E+04 -0.88951E-04 -0.11241E-03 3232 0.458E-02 0.538E-02 DAV: 7 -0.134993428946E+04 0.67197E-05 -0.96780E-05 2240 0.180E-02 71 F= -.13707053E+04 E0= -.13707053E+04 d E =-.696779E-01 curvature: -3.17 expect dE=-0.882E+00 dE for cont linesearch -0.710E-03 trial: gam= 1.80980 g(F)= 0.278E+00 g(S)= 0.000E+00 ort =-0.145E-01 (trialstep = 0.118E+00) search vector abs. value= 0.330E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134995104401E+04 -0.16748E-01 -0.46048E+00 2816 0.282E+00 0.635E-01 DAV: 2 -0.134996052243E+04 -0.94784E-02 -0.10622E-01 3264 0.413E-01 0.264E-01 DAV: 3 -0.134996003006E+04 0.49236E-03 -0.25632E-03 3520 0.742E-02 0.161E-01 DAV: 4 -0.134995991055E+04 0.11951E-03 -0.18850E-03 3296 0.663E-02 0.629E-02 DAV: 5 -0.134995991403E+04 -0.34844E-05 -0.30891E-04 3104 0.291E-02 72 F= -.13707321E+04 E0= -.13707321E+04 d E =-.268350E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026835 1 .order -0.026512 -0.029732 -0.023293 step: 0.4717(harm= 0.5445) dis= 0.03990 next Energy= -1370.773900 (dE=-0.686E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134991627176E+04 0.43639E-01 -0.41298E+01 2816 0.846E+00 0.190E+00 DAV: 2 -0.135000177329E+04 -0.85502E-01 -0.95628E-01 3264 0.124E+00 0.794E-01 DAV: 3 -0.134999723519E+04 0.45381E-02 -0.22855E-02 3488 0.223E-01 0.484E-01 DAV: 4 -0.134999590526E+04 0.13299E-02 -0.17296E-02 3232 0.200E-01 0.192E-01 DAV: 5 -0.134999583562E+04 0.69640E-04 -0.29450E-03 3648 0.883E-02 0.100E-01 DAV: 6 -0.134999587855E+04 -0.42935E-04 -0.93301E-04 3200 0.415E-02 73 F= -.13707716E+04 E0= -.13707716E+04 d E =-.663440E-01 curvature: -3.46 expect dE=-0.480E+00 dE for cont linesearch -0.398E-03 trial: gam= 0.26675 g(F)= 0.139E+00 g(S)= 0.000E+00 ort = 0.195E-01 (trialstep = 0.189E+00) search vector abs. value= 0.384E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135001300491E+04 -0.17169E-01 -0.14972E+00 2944 0.161E+00 0.601E-01 DAV: 2 -0.135001626075E+04 -0.32558E-02 -0.39617E-02 3360 0.249E-01 0.344E-01 DAV: 3 -0.135001593792E+04 0.32283E-03 -0.12783E-03 3456 0.542E-02 0.196E-01 DAV: 4 -0.135001593401E+04 0.39126E-05 -0.76141E-04 3168 0.396E-02 74 F= -.13707942E+04 E0= -.13707942E+04 d E =-.226269E-01 trial-energy change: -0.022627 1 .order -0.022071 -0.027150 -0.016992 step: 0.3789(harm= 0.5043) dis= 0.01048 next Energy= -1370.803364 (dE=-0.318E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135002347618E+04 -0.75383E-02 -0.15229E+00 2816 0.162E+00 0.613E-01 DAV: 2 -0.135002678919E+04 -0.33130E-02 -0.40776E-02 3424 0.252E-01 0.352E-01 DAV: 3 -0.135002642234E+04 0.36685E-03 -0.13311E-03 3456 0.561E-02 0.195E-01 DAV: 4 -0.135002639094E+04 0.31396E-04 -0.81346E-04 3200 0.408E-02 75 F= -.13708073E+04 E0= -.13708073E+04 d E =-.356796E-01 curvature: -0.57 expect dE=-0.379E-01 dE for cont linesearch -0.231E-02 ZBRENT: increasing intervall opt : 0.7592 next Energy= -1370.803101 (dE=-0.315E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135000694910E+04 0.19473E-01 -0.60726E+00 2816 0.323E+00 0.120E+00 DAV: 2 -0.135001996348E+04 -0.13014E-01 -0.16095E-01 3456 0.501E-01 0.700E-01 DAV: 3 -0.135001848336E+04 0.14801E-02 -0.51565E-03 3456 0.109E-01 0.397E-01 DAV: 4 -0.135001823978E+04 0.24359E-03 -0.33042E-03 3296 0.818E-02 0.901E-02 DAV: 5 -0.135001821285E+04 0.26926E-04 -0.70134E-04 3328 0.431E-02 76 F= -.13708043E+04 E0= -.13708043E+04 d E =-.327034E-01 curvature: 1.03 expect dE= 0.272E+00 dE for cont linesearch 0.856E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5354 next Energy= -1370.810376 (dE=-0.388E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135002395297E+04 -0.57132E-02 -0.20996E+00 2816 0.190E+00 0.708E-01 DAV: 2 -0.135002828875E+04 -0.43358E-02 -0.54076E-02 3328 0.293E-01 0.405E-01 DAV: 3 -0.135002780006E+04 0.48869E-03 -0.18482E-03 3456 0.645E-02 0.222E-01 DAV: 4 -0.135002776214E+04 0.37921E-04 -0.10653E-03 3264 0.460E-02 0.525E-02 DAV: 5 -0.135002775983E+04 0.23048E-05 -0.19971E-04 2912 0.232E-02 77 F= -.13708108E+04 E0= -.13708108E+04 d E =-.391871E-01 curvature: -0.37 expect dE=-0.433E-01 dE for cont linesearch -0.703E-06 trial: gam= 0.90594 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.853E-03 (trialstep = 0.229E+00) search vector abs. value= 0.433E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135004408250E+04 -0.16320E-01 -0.25132E+00 2816 0.207E+00 0.650E-01 DAV: 2 -0.135004904586E+04 -0.49634E-02 -0.57093E-02 3296 0.297E-01 0.266E-01 DAV: 3 -0.135004864814E+04 0.39772E-03 -0.14236E-03 3488 0.558E-02 0.156E-01 DAV: 4 -0.135004855638E+04 0.91767E-04 -0.10525E-03 3264 0.493E-02 0.445E-02 DAV: 5 -0.135004854997E+04 0.64049E-05 -0.19058E-04 2944 0.221E-02 78 F= -.13708339E+04 E0= -.13708339E+04 d E =-.230813E-01 trial-energy change: -0.023081 1 .order -0.023023 -0.026818 -0.019228 step: 0.8083(harm= 0.8083) dis= 0.02512 next Energy= -1370.858172 (dE=-0.474E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135003771742E+04 0.10839E-01 -0.16122E+01 2816 0.524E+00 0.166E+00 DAV: 2 -0.135007024327E+04 -0.32526E-01 -0.36929E-01 3296 0.754E-01 0.673E-01 DAV: 3 -0.135006772062E+04 0.25227E-02 -0.90062E-03 3552 0.142E-01 0.395E-01 DAV: 4 -0.135006707677E+04 0.64385E-03 -0.69007E-03 3296 0.127E-01 0.115E-01 DAV: 5 -0.135006702132E+04 0.55452E-04 -0.13223E-03 3360 0.578E-02 0.745E-02 DAV: 6 -0.135006701755E+04 0.37672E-05 -0.47259E-04 3200 0.289E-02 79 F= -.13708582E+04 E0= -.13708582E+04 d E =-.473654E-01 curvature: -1.49 expect dE=-0.196E+00 dE for cont linesearch -0.184E-06 trial: gam= 1.07384 g(F)= 0.131E+00 g(S)= 0.000E+00 ort =-0.231E-03 (trialstep = 0.237E+00) search vector abs. value= 0.631E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135008203877E+04 -0.15017E-01 -0.37132E+00 2816 0.253E+00 0.721E-01 DAV: 2 -0.135008956956E+04 -0.75308E-02 -0.88098E-02 3328 0.376E-01 0.400E-01 DAV: 3 -0.135008899017E+04 0.57939E-03 -0.24103E-03 3488 0.721E-02 0.228E-01 DAV: 4 -0.135008885547E+04 0.13470E-03 -0.14187E-03 3232 0.554E-02 0.613E-02 DAV: 5 -0.135008885376E+04 0.17064E-05 -0.29361E-04 3072 0.276E-02 80 F= -.13708829E+04 E0= -.13708829E+04 d E =-.247746E-01 trial-energy change: -0.024775 1 .order -0.024714 -0.031064 -0.018363 step: 0.5792(harm= 0.5792) dis= 0.02226 next Energy= -1370.896143 (dE=-0.380E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135008308012E+04 0.57753E-02 -0.77470E+00 2816 0.366E+00 0.104E+00 DAV: 2 -0.135009879198E+04 -0.15712E-01 -0.18406E-01 3328 0.543E-01 0.582E-01 DAV: 3 -0.135009753598E+04 0.12560E-02 -0.50003E-03 3488 0.104E-01 0.332E-01 DAV: 4 -0.135009720689E+04 0.32909E-03 -0.30956E-03 3264 0.815E-02 0.898E-02 DAV: 5 -0.135009718680E+04 0.20095E-04 -0.65770E-04 3392 0.408E-02 81 F= -.13708955E+04 E0= -.13708955E+04 d E =-.373520E-01 curvature: -1.39 expect dE=-0.118E+00 dE for cont linesearch -0.734E-05 trial: gam= 0.65620 g(F)= 0.849E-01 g(S)= 0.000E+00 ort =-0.182E-02 (trialstep = 0.305E+00) search vector abs. value= 0.354E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135010719409E+04 -0.99872E-02 -0.35632E+00 2816 0.247E+00 0.755E-01 DAV: 2 -0.135011464132E+04 -0.74472E-02 -0.86442E-02 3360 0.370E-01 0.424E-01 DAV: 3 -0.135011406430E+04 0.57701E-03 -0.21557E-03 3456 0.686E-02 0.247E-01 DAV: 4 -0.135011395787E+04 0.10643E-03 -0.16354E-03 3264 0.591E-02 0.557E-02 DAV: 5 -0.135011395866E+04 -0.78771E-06 -0.34958E-04 3232 0.285E-02 82 F= -.13709149E+04 E0= -.13709149E+04 d E =-.194220E-01 trial-energy change: -0.019422 1 .order -0.019384 -0.025545 -0.013224 step: 0.6330(harm= 0.6330) dis= 0.01917 next Energy= -1370.921989 (dE=-0.265E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135011077694E+04 0.31809E-02 -0.41062E+00 2816 0.265E+00 0.812E-01 DAV: 2 -0.135011932143E+04 -0.85445E-02 -0.99370E-02 3328 0.397E-01 0.455E-01 DAV: 3 -0.135011862622E+04 0.69521E-03 -0.24736E-03 3488 0.736E-02 0.265E-01 DAV: 4 -0.135011846881E+04 0.15740E-03 -0.19148E-03 3264 0.644E-02 0.594E-02 DAV: 5 -0.135011846027E+04 0.85384E-05 -0.41868E-04 3296 0.310E-02 83 F= -.13709223E+04 E0= -.13709223E+04 d E =-.267722E-01 curvature: -1.34 expect dE=-0.119E+00 dE for cont linesearch -0.113E-04 trial: gam= 0.99519 g(F)= 0.888E-01 g(S)= 0.000E+00 ort = 0.173E-02 (trialstep = 0.296E+00) search vector abs. value= 0.443E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135012943663E+04 -0.10968E-01 -0.40179E+00 2816 0.263E+00 0.668E-01 DAV: 2 -0.135013767819E+04 -0.82416E-02 -0.92969E-02 3264 0.383E-01 0.277E-01 DAV: 3 -0.135013718612E+04 0.49207E-03 -0.21736E-03 3520 0.700E-02 0.165E-01 DAV: 4 -0.135013711403E+04 0.72092E-04 -0.16526E-03 3264 0.594E-02 0.597E-02 DAV: 5 -0.135013710922E+04 0.48098E-05 -0.28976E-04 3200 0.282E-02 84 F= -.13709445E+04 E0= -.13709445E+04 d E =-.222295E-01 trial-energy change: -0.022229 1 .order -0.022264 -0.026835 -0.017693 step: 0.8701(harm= 0.8701) dis= 0.03081 next Energy= -1370.961664 (dE=-0.394E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135011900336E+04 0.18111E-01 -0.15042E+01 2816 0.508E+00 0.129E+00 DAV: 2 -0.135014989550E+04 -0.30892E-01 -0.34768E-01 3264 0.740E-01 0.543E-01 DAV: 3 -0.135014797090E+04 0.19246E-02 -0.81645E-03 3552 0.135E-01 0.323E-01 DAV: 4 -0.135014757115E+04 0.39975E-03 -0.62410E-03 3296 0.115E-01 0.116E-01 DAV: 5 -0.135014753067E+04 0.40478E-04 -0.11107E-03 3456 0.545E-02 0.595E-02 DAV: 6 -0.135014756198E+04 -0.31310E-04 -0.32957E-04 3200 0.237E-02 85 F= -.13709619E+04 E0= -.13709619E+04 d E =-.395903E-01 curvature: -2.13 expect dE=-0.210E+00 dE for cont linesearch -0.143E-06 trial: gam= 1.14122 g(F)= 0.986E-01 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.269E+00) search vector abs. value= 0.676E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135015329326E+04 -0.57626E-02 -0.52193E+00 2816 0.298E+00 0.832E-01 DAV: 2 -0.135016409897E+04 -0.10806E-01 -0.12218E-01 3328 0.440E-01 0.391E-01 DAV: 3 -0.135016328701E+04 0.81196E-03 -0.30984E-03 3424 0.857E-02 0.224E-01 DAV: 4 -0.135016314987E+04 0.13714E-03 -0.19726E-03 3264 0.651E-02 0.643E-02 DAV: 5 -0.135016315170E+04 -0.18303E-05 -0.37005E-04 3232 0.311E-02 86 F= -.13709813E+04 E0= -.13709813E+04 d E =-.194463E-01 trial-energy change: -0.019446 1 .order -0.019255 -0.026609 -0.011901 step: 0.4875(harm= 0.4875) dis= 0.02157 next Energy= -1370.985939 (dE=-0.241E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135015797831E+04 0.51716E-02 -0.34106E+00 2816 0.241E+00 0.674E-01 DAV: 2 -0.135016505950E+04 -0.70812E-02 -0.80158E-02 3264 0.357E-01 0.318E-01 DAV: 3 -0.135016451658E+04 0.54292E-03 -0.20585E-03 3520 0.703E-02 0.181E-01 DAV: 4 -0.135016441425E+04 0.10232E-03 -0.13401E-03 3264 0.545E-02 0.538E-02 DAV: 5 -0.135016441539E+04 -0.11424E-05 -0.25444E-04 3040 0.261E-02 87 F= -.13709857E+04 E0= -.13709857E+04 d E =-.238334E-01 curvature: -1.67 expect dE=-0.116E+00 dE for cont linesearch -0.126E-04 trial: gam= 0.71679 g(F)= 0.693E-01 g(S)= 0.000E+00 ort =-0.226E-02 (trialstep = 0.313E+00) search vector abs. value= 0.413E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135017195563E+04 -0.75414E-02 -0.40875E+00 2816 0.262E+00 0.625E-01 DAV: 2 -0.135018034137E+04 -0.83857E-02 -0.94255E-02 3200 0.384E-01 0.290E-01 DAV: 3 -0.135017988566E+04 0.45570E-03 -0.22050E-03 3456 0.701E-02 0.167E-01 DAV: 4 -0.135017979459E+04 0.91069E-04 -0.14222E-03 3296 0.561E-02 0.557E-02 DAV: 5 -0.135017979350E+04 0.10938E-05 -0.24185E-04 3072 0.265E-02 88 F= -.13710033E+04 E0= -.13710033E+04 d E =-.175793E-01 trial-energy change: -0.017579 1 .order -0.017606 -0.021199 -0.014013 step: 0.9236(harm= 0.9236) dis= 0.03333 next Energy= -1371.016973 (dE=-0.313E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135015935334E+04 0.20441E-01 -0.15529E+01 2816 0.511E+00 0.122E+00 DAV: 2 -0.135019112448E+04 -0.31771E-01 -0.35763E-01 3232 0.748E-01 0.564E-01 DAV: 3 -0.135018930496E+04 0.18195E-02 -0.83950E-03 3488 0.136E-01 0.323E-01 DAV: 4 -0.135018881302E+04 0.49194E-03 -0.53648E-03 3296 0.109E-01 0.109E-01 DAV: 5 -0.135018878438E+04 0.28640E-04 -0.93765E-04 3616 0.511E-02 89 F= -.13710166E+04 E0= -.13710166E+04 d E =-.308470E-01 curvature: -2.82 expect dE=-0.398E+00 dE for cont linesearch -0.459E-05 trial: gam= 1.98300 g(F)= 0.141E+00 g(S)= 0.000E+00 ort =-0.820E-03 (trialstep = 0.102E+00) search vector abs. value= 0.176E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135019708515E+04 -0.82721E-02 -0.18242E+00 2816 0.175E+00 0.435E-01 DAV: 2 -0.135020087244E+04 -0.37873E-02 -0.41842E-02 3264 0.253E-01 0.190E-01 DAV: 3 -0.135020071295E+04 0.15949E-03 -0.93379E-04 3520 0.456E-02 0.112E-01 DAV: 4 -0.135020073082E+04 -0.17864E-04 -0.74294E-04 3264 0.410E-02 90 F= -.13710294E+04 E0= -.13710294E+04 d E =-.128298E-01 trial-energy change: -0.012830 1 .order -0.012368 -0.014247 -0.010489 step: 0.2138(harm= 0.3867) dis= 0.01607 next Energy= -1371.035739 (dE=-0.192E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020640736E+04 -0.56944E-02 -0.22046E+00 2816 0.192E+00 0.481E-01 DAV: 2 -0.135021088881E+04 -0.44814E-02 -0.50653E-02 3328 0.279E-01 0.216E-01 DAV: 3 -0.135021065255E+04 0.23626E-03 -0.11700E-03 3456 0.512E-02 0.126E-01 DAV: 4 -0.135021063524E+04 0.17314E-04 -0.93760E-04 3200 0.462E-02 91 F= -.13710403E+04 E0= -.13710403E+04 d E =-.237013E-01 curvature: -1.54 expect dE=-0.945E-01 dE for cont linesearch -0.488E-02 ZBRENT: increasing intervall opt : 0.4375 next Energy= -1371.050678 (dE=-0.341E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020436634E+04 0.62862E-02 -0.87987E+00 2816 0.383E+00 0.955E-01 DAV: 2 -0.135022218598E+04 -0.17820E-01 -0.20071E-01 3232 0.555E-01 0.425E-01 DAV: 3 -0.135022120986E+04 0.97613E-03 -0.47172E-03 3552 0.101E-01 0.249E-01 DAV: 4 -0.135022098255E+04 0.22731E-03 -0.36241E-03 3296 0.908E-02 0.880E-02 DAV: 5 -0.135022097154E+04 0.11010E-04 -0.64958E-04 3424 0.410E-02 92 F= -.13710525E+04 E0= -.13710525E+04 d E =-.359636E-01 curvature: -3.29 expect dE=-0.161E+00 dE for cont linesearch -0.131E-02 ZBRENT: increasing intervall opt : 0.8848 next Energy= -1371.042804 (dE=-0.263E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135013522746E+04 0.85755E-01 -0.35071E+01 2816 0.766E+00 0.192E+00 DAV: 2 -0.135020698501E+04 -0.71758E-01 -0.80118E-01 3264 0.110E+00 0.835E-01 DAV: 3 -0.135020302813E+04 0.39569E-02 -0.18380E-02 3616 0.199E-01 0.487E-01 DAV: 4 -0.135020194833E+04 0.10798E-02 -0.13758E-02 3328 0.176E-01 0.171E-01 DAV: 5 -0.135020189255E+04 0.55774E-04 -0.24141E-03 3488 0.793E-02 0.946E-02 DAV: 6 -0.135020193160E+04 -0.39042E-04 -0.78184E-04 3232 0.367E-02 93 F= -.13710373E+04 E0= -.13710373E+04 d E =-.207136E-01 curvature: 24.36 expect dE= 0.617E+01 dE for cont linesearch 0.132E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5328 next Energy= -1371.053778 (dE=-0.372E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135018079653E+04 0.21096E-01 -0.21704E+01 2816 0.603E+00 0.146E+00 DAV: 2 -0.135022456965E+04 -0.43773E-01 -0.48917E-01 3264 0.868E-01 0.675E-01 DAV: 3 -0.135022216371E+04 0.24059E-02 -0.11593E-02 3584 0.155E-01 0.411E-01 DAV: 4 -0.135022151673E+04 0.64698E-03 -0.90410E-03 3264 0.142E-01 0.140E-01 DAV: 5 -0.135022149295E+04 0.23777E-04 -0.16088E-03 3488 0.638E-02 0.790E-02 DAV: 6 -0.135022151262E+04 -0.19667E-04 -0.53312E-04 3200 0.297E-02 94 F= -.13710539E+04 E0= -.13710539E+04 d E =-.373208E-01 curvature: -0.23 expect dE=-0.156E-01 dE for cont linesearch -0.164E-05 trial: gam= 0.46881 g(F)= 0.670E-01 g(S)= 0.000E+00 ort = 0.353E-02 (trialstep = 0.188E+00) search vector abs. value= 0.458E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135022754637E+04 -0.60534E-02 -0.16485E+00 2816 0.165E+00 0.423E-01 DAV: 2 -0.135023100495E+04 -0.34586E-02 -0.38540E-02 3264 0.243E-01 0.195E-01 DAV: 3 -0.135023074895E+04 0.25600E-03 -0.87881E-04 3392 0.462E-02 0.109E-01 DAV: 4 -0.135023069964E+04 0.49313E-04 -0.55101E-04 3200 0.350E-02 95 F= -.13710640E+04 E0= -.13710640E+04 d E =-.101766E-01 trial-energy change: -0.010177 1 .order -0.009954 -0.012913 -0.006994 step: 0.4105(harm= 0.4105) dis= 0.01467 next Energy= -1371.067957 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135023054536E+04 0.20359E-03 -0.23145E+00 2816 0.195E+00 0.510E-01 DAV: 2 -0.135023546397E+04 -0.49186E-02 -0.54810E-02 3328 0.289E-01 0.232E-01 DAV: 3 -0.135023512317E+04 0.34080E-03 -0.12533E-03 3456 0.555E-02 0.130E-01 DAV: 4 -0.135023505786E+04 0.65309E-04 -0.79104E-04 3200 0.424E-02 96 F= -.13710696E+04 E0= -.13710696E+04 d E =-.156954E-01 curvature: -1.37 expect dE=-0.516E-01 dE for cont linesearch -0.773E-04 trial: gam= 0.44404 g(F)= 0.377E-01 g(S)= 0.000E+00 ort = 0.508E-02 (trialstep = 0.233E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135024157733E+04 -0.64542E-02 -0.73932E-01 2880 0.112E+00 0.336E-01 DAV: 2 -0.135024303111E+04 -0.14538E-02 -0.16852E-02 3328 0.161E-01 0.134E-01 DAV: 3 -0.135024292742E+04 0.10369E-03 -0.45576E-04 3392 0.328E-02 0.769E-02 DAV: 4 -0.135024291090E+04 0.16516E-04 -0.25928E-04 3040 0.250E-02 97 F= -.13710781E+04 E0= -.13710781E+04 d E =-.852606E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.008526 1 .order -0.008158 -0.009294 -0.007022 step: 0.9305(harm= 0.9516) dis= 0.01754 next Energy= -1371.088577 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135023949399E+04 0.34334E-02 -0.66326E+00 2816 0.335E+00 0.100E+00 DAV: 2 -0.135025254385E+04 -0.13050E-01 -0.15091E-01 3360 0.482E-01 0.401E-01 DAV: 3 -0.135025152070E+04 0.10232E-02 -0.40275E-03 3392 0.950E-02 0.230E-01 DAV: 4 -0.135025124596E+04 0.27474E-03 -0.22740E-03 3264 0.730E-02 0.773E-02 DAV: 5 -0.135025123864E+04 0.73204E-05 -0.41052E-04 3264 0.337E-02 98 F= -.13710884E+04 E0= -.13710884E+04 d E =-.188652E-01 curvature: -1.58 expect dE=-0.908E-01 dE for cont linesearch -0.200E-04 trial: gam= 1.77968 g(F)= 0.576E-01 g(S)= 0.000E+00 ort =-0.130E-02 (trialstep = 0.104E+00) search vector abs. value= 0.473E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135025522581E+04 -0.39799E-02 -0.51327E-01 2944 0.927E-01 0.258E-01 DAV: 2 -0.135025628435E+04 -0.10585E-02 -0.11781E-02 3264 0.134E-01 0.939E-02 DAV: 3 -0.135025622913E+04 0.55216E-04 -0.26270E-04 3008 0.255E-02 99 F= -.13710936E+04 E0= -.13710936E+04 d E =-.515132E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005151 1 .order -0.005120 -0.005768 -0.004472 step: 0.4174(harm= 0.4646) dis= 0.01413 next Energy= -1371.101272 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135025555819E+04 0.72616E-03 -0.46055E+00 2816 0.277E+00 0.753E-01 DAV: 2 -0.135026444560E+04 -0.88874E-02 -0.10157E-01 3264 0.395E-01 0.289E-01 DAV: 3 -0.135026388208E+04 0.56352E-03 -0.26994E-03 3424 0.762E-02 0.158E-01 DAV: 4 -0.135026373415E+04 0.14792E-03 -0.13198E-03 3296 0.561E-02 0.584E-02 DAV: 5 -0.135026373693E+04 -0.27742E-05 -0.21694E-04 2912 0.260E-02 100 F= -.13711016E+04 E0= -.13711016E+04 d E =-.131325E-01 curvature: -1.95 expect dE=-0.639E-01 dE for cont linesearch -0.232E-03 ZBRENT: extrapolating opt : 0.4837 next Energy= -1371.101813 (dE=-0.134E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135026351651E+04 0.21764E-03 -0.20700E-01 2944 0.588E-01 0.168E-01 DAV: 2 -0.135026394218E+04 -0.42566E-03 -0.47625E-03 3296 0.848E-02 0.613E-02 DAV: 3 -0.135026391838E+04 0.23792E-04 -0.92269E-05 2304 0.165E-02 101 F= -.13711018E+04 E0= -.13711018E+04 d E =-.134123E-01 curvature: -2.09 expect dE=-0.778E-01 dE for cont linesearch -0.226E-05 trial: gam= 0.38671 g(F)= 0.372E-01 g(S)= 0.000E+00 ort = 0.714E-03 (trialstep = 0.180E+00) search vector abs. value= 0.108E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135026943397E+04 -0.54918E-02 -0.37215E-01 2944 0.781E-01 0.274E-01 DAV: 2 -0.135027018734E+04 -0.75336E-03 -0.92052E-03 3360 0.119E-01 0.147E-01 DAV: 3 -0.135027011816E+04 0.69181E-04 -0.31184E-04 3136 0.262E-02 102 F= -.13711077E+04 E0= -.13711077E+04 d E =-.585117E-02 trial-energy change: -0.005851 1 .order -0.005819 -0.006759 -0.004879 step: 0.6479(harm= 0.6479) dis= 0.00869 next Energy= -1371.113994 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135027322966E+04 -0.30423E-02 -0.25109E+00 2816 0.203E+00 0.727E-01 DAV: 2 -0.135027823262E+04 -0.50030E-02 -0.61933E-02 3424 0.309E-01 0.392E-01 DAV: 3 -0.135027771531E+04 0.51731E-03 -0.21866E-03 3424 0.690E-02 0.210E-01 DAV: 4 -0.135027762261E+04 0.92702E-04 -0.11386E-03 3264 0.483E-02 0.588E-02 DAV: 5 -0.135027761295E+04 0.96588E-05 -0.18549E-04 2784 0.241E-02 103 F= -.13711143E+04 E0= -.13711143E+04 d E =-.124289E-01 curvature: -0.94 expect dE=-0.397E-01 dE for cont linesearch -0.986E-05 trial: gam= 1.12892 g(F)= 0.423E-01 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.162E+00) search vector abs. value= 0.183E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135028271849E+04 -0.50959E-02 -0.47416E-01 2880 0.890E-01 0.273E-01 DAV: 2 -0.135028370352E+04 -0.98503E-03 -0.11479E-02 3328 0.131E-01 0.107E-01 DAV: 3 -0.135028362930E+04 0.74223E-04 -0.28933E-04 3200 0.256E-02 104 F= -.13711206E+04 E0= -.13711206E+04 d E =-.636529E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006365 1 .order -0.006303 -0.007065 -0.005541 step: 0.6490(harm= 0.7523) dis= 0.01125 next Energy= -1371.130651 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135028530868E+04 -0.16052E-02 -0.42456E+00 2816 0.266E+00 0.820E-01 DAV: 2 -0.135029358920E+04 -0.82805E-02 -0.99840E-02 3360 0.390E-01 0.331E-01 DAV: 3 -0.135029294595E+04 0.64325E-03 -0.28906E-03 3520 0.765E-02 0.187E-01 DAV: 4 -0.135029279503E+04 0.15092E-03 -0.20660E-03 3264 0.653E-02 0.688E-02 DAV: 5 -0.135029277260E+04 0.22426E-04 -0.31957E-04 3200 0.298E-02 105 F= -.13711308E+04 E0= -.13711308E+04 d E =-.165339E-01 curvature: -1.53 expect dE=-0.573E-01 dE for cont linesearch -0.461E-03 trial: gam= 0.73235 g(F)= 0.374E-01 g(S)= 0.000E+00 ort = 0.742E-02 (trialstep = 0.260E+00) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135029717640E+04 -0.43814E-02 -0.10633E+00 2816 0.134E+00 0.499E-01 DAV: 2 -0.135029942702E+04 -0.22506E-02 -0.27751E-02 3264 0.207E-01 0.270E-01 DAV: 3 -0.135029917202E+04 0.25500E-03 -0.88138E-04 3328 0.458E-02 0.148E-01 DAV: 4 -0.135029912720E+04 0.44819E-04 -0.52499E-04 3200 0.333E-02 106 F= -.13711389E+04 E0= -.13711389E+04 d E =-.812257E-02 trial-energy change: -0.008123 1 .order -0.007943 -0.011112 -0.004775 step: 0.4552(harm= 0.4552) dis= 0.00553 next Energy= -1371.140549 (dE=-0.974E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135029898963E+04 0.18239E-03 -0.60745E-01 2880 0.101E+00 0.381E-01 DAV: 2 -0.135030026192E+04 -0.12723E-02 -0.15987E-02 3360 0.157E-01 0.209E-01 DAV: 3 -0.135030010651E+04 0.15542E-03 -0.52155E-04 3264 0.355E-02 0.112E-01 DAV: 4 -0.135030007773E+04 0.28771E-04 -0.30987E-04 3168 0.262E-02 107 F= -.13711412E+04 E0= -.13711412E+04 d E =-.104008E-01 curvature: -0.78 expect dE=-0.169E-01 dE for cont linesearch -0.299E-04 trial: gam= 0.70149 g(F)= 0.218E-01 g(S)= 0.000E+00 ort = 0.237E-02 (trialstep = 0.299E+00) search vector abs. value= 0.971E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030313725E+04 -0.30307E-02 -0.87194E-01 2816 0.121E+00 0.398E-01 DAV: 2 -0.135030499734E+04 -0.18601E-02 -0.21610E-02 3296 0.183E-01 0.207E-01 DAV: 3 -0.135030485573E+04 0.14161E-03 -0.56814E-04 3392 0.363E-02 0.118E-01 DAV: 4 -0.135030485015E+04 0.55789E-05 -0.42102E-04 3200 0.299E-02 108 F= -.13711471E+04 E0= -.13711471E+04 d E =-.591694E-02 trial-energy change: -0.005917 1 .order -0.005572 -0.006998 -0.004145 step: 0.7328(harm= 0.7328) dis= 0.00759 next Energy= -1371.149792 (dE=-0.858E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030339743E+04 0.14583E-02 -0.18435E+00 2816 0.176E+00 0.580E-01 DAV: 2 -0.135030731626E+04 -0.39188E-02 -0.45959E-02 3264 0.267E-01 0.306E-01 DAV: 3 -0.135030698642E+04 0.32983E-03 -0.12145E-03 3488 0.531E-02 0.172E-01 DAV: 4 -0.135030692832E+04 0.58107E-04 -0.90716E-04 3232 0.443E-02 109 F= -.13711509E+04 E0= -.13711509E+04 d E =-.964564E-02 curvature: -1.52 expect dE=-0.524E-01 dE for cont linesearch -0.663E-07 trial: gam= 1.56190 g(F)= 0.345E-01 g(S)= 0.000E+00 ort = 0.651E-04 (trialstep = 0.138E+00) search vector abs. value= 0.272E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031009106E+04 -0.31046E-02 -0.49485E-01 2944 0.903E-01 0.222E-01 DAV: 2 -0.135031114177E+04 -0.10507E-02 -0.11893E-02 3264 0.135E-01 0.943E-02 DAV: 3 -0.135031109120E+04 0.50566E-04 -0.27147E-04 3104 0.252E-02 110 F= -.13711556E+04 E0= -.13711556E+04 d E =-.471524E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004715 1 .order -0.004495 -0.004771 -0.004218 step: 0.5514(harm= 1.1896) dis= 0.01007 next Energy= -1371.171442 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030981877E+04 0.13230E-02 -0.43950E+00 2816 0.269E+00 0.661E-01 DAV: 2 -0.135031881909E+04 -0.90003E-02 -0.10057E-01 3264 0.393E-01 0.287E-01 DAV: 3 -0.135031833917E+04 0.47992E-03 -0.23406E-03 3520 0.697E-02 0.171E-01 DAV: 4 -0.135031820202E+04 0.13715E-03 -0.15581E-03 3232 0.593E-02 0.589E-02 DAV: 5 -0.135031820923E+04 -0.72173E-05 -0.27344E-04 3008 0.267E-02 111 F= -.13711643E+04 E0= -.13711643E+04 d E =-.134559E-01 curvature: -2.95 expect dE=-0.719E-01 dE for cont linesearch -0.134E-02 ZBRENT: increasing intervall opt : 1.3785 next Energy= -1371.157390 (dE=-0.654E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135027287763E+04 0.45324E-01 -0.17658E+01 2816 0.539E+00 0.132E+00 DAV: 2 -0.135031030502E+04 -0.37427E-01 -0.41368E-01 3264 0.794E-01 0.564E-01 DAV: 3 -0.135030825120E+04 0.20538E-02 -0.90607E-03 3552 0.140E-01 0.336E-01 DAV: 4 -0.135030762533E+04 0.62587E-03 -0.64314E-03 3264 0.119E-01 0.117E-01 DAV: 5 -0.135030763081E+04 -0.54839E-05 -0.11397E-03 3392 0.537E-02 0.633E-02 DAV: 6 -0.135030766827E+04 -0.37459E-04 -0.32844E-04 3072 0.245E-02 112 F= -.13711569E+04 E0= -.13711569E+04 d E =-.599986E-02 curvature: 15.21 expect dE= 0.235E+01 dE for cont linesearch 0.508E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7744 next Energy= -1371.165549 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030031486E+04 0.73160E-02 -0.94101E+00 2816 0.394E+00 0.940E-01 DAV: 2 -0.135032000632E+04 -0.19691E-01 -0.21708E-01 3264 0.577E-01 0.412E-01 DAV: 3 -0.135031894475E+04 0.10616E-02 -0.48349E-03 3488 0.101E-01 0.248E-01 DAV: 4 -0.135031865685E+04 0.28790E-03 -0.34189E-03 3264 0.863E-02 0.858E-02 DAV: 5 -0.135031866661E+04 -0.97621E-05 -0.60248E-04 3360 0.387E-02 113 F= -.13711656E+04 E0= -.13711656E+04 d E =-.147665E-01 curvature: -0.37 expect dE=-0.160E-01 dE for cont linesearch -0.892E-07 trial: gam= 1.25189 g(F)= 0.431E-01 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.153E+00) search vector abs. value= 0.469E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135032172621E+04 -0.30694E-02 -0.10747E+00 2880 0.133E+00 0.328E-01 DAV: 2 -0.135032394095E+04 -0.22147E-02 -0.24848E-02 3200 0.197E-01 0.196E-01 DAV: 3 -0.135032379006E+04 0.15089E-03 -0.54947E-04 3520 0.340E-02 0.121E-01 DAV: 4 -0.135032374286E+04 0.47198E-04 -0.50077E-04 3072 0.331E-02 114 F= -.13711713E+04 E0= -.13711713E+04 d E =-.572672E-02 trial-energy change: -0.005727 1 .order -0.005486 -0.006664 -0.004308 step: 0.4340(harm= 0.4340) dis= 0.01050 next Energy= -1371.175045 (dE=-0.942E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135032136405E+04 0.24260E-02 -0.35924E+00 2816 0.243E+00 0.631E-01 DAV: 2 -0.135032897230E+04 -0.76083E-02 -0.85414E-02 3264 0.364E-01 0.365E-01 DAV: 3 -0.135032850161E+04 0.47068E-03 -0.18658E-03 3488 0.644E-02 0.220E-01 DAV: 4 -0.135032838492E+04 0.11669E-03 -0.17638E-03 3264 0.621E-02 0.564E-02 DAV: 5 -0.135032836922E+04 0.15706E-04 -0.32900E-04 3168 0.288E-02 115 F= -.13711771E+04 E0= -.13711771E+04 d E =-.115147E-01 curvature: -2.34 expect dE=-0.558E-01 dE for cont linesearch -0.470E-03 ZBRENT: increasing intervall opt : 0.9950 next Energy= -1371.172270 (dE=-0.665E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135029118835E+04 0.37197E-01 -0.14330E+01 2816 0.486E+00 0.125E+00 DAV: 2 -0.135032175170E+04 -0.30563E-01 -0.33984E-01 3328 0.724E-01 0.717E-01 DAV: 3 -0.135031983310E+04 0.19186E-02 -0.73104E-03 3520 0.127E-01 0.434E-01 DAV: 4 -0.135031931785E+04 0.51526E-03 -0.68506E-03 3296 0.122E-01 0.109E-01 DAV: 5 -0.135031927700E+04 0.40844E-04 -0.12936E-03 3328 0.564E-02 0.699E-02 DAV: 6 -0.135031929658E+04 -0.19575E-04 -0.37969E-04 3168 0.255E-02 116 F= -.13711703E+04 E0= -.13711703E+04 d E =-.465528E-02 curvature: 24.25 expect dE= 0.294E+01 dE for cont linesearch 0.645E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5548 next Energy= -1371.177721 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031138626E+04 0.78907E-02 -0.88076E+00 2816 0.381E+00 0.959E-01 DAV: 2 -0.135032989338E+04 -0.18507E-01 -0.20638E-01 3296 0.566E-01 0.566E-01 DAV: 3 -0.135032873720E+04 0.11562E-02 -0.44447E-03 3488 0.987E-02 0.349E-01 DAV: 4 -0.135032848526E+04 0.25194E-03 -0.43911E-03 3296 0.973E-02 0.858E-02 DAV: 5 -0.135032846730E+04 0.17962E-04 -0.83519E-04 3392 0.450E-02 117 F= -.13711777E+04 E0= -.13711777E+04 d E =-.121021E-01 curvature: -0.22 expect dE=-0.731E-02 dE for cont linesearch -0.165E-07 trial: gam= 0.66654 g(F)= 0.332E-01 g(S)= 0.000E+00 ort =-0.187E-03 (trialstep = 0.234E+00) search vector abs. value= 0.241E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135033190774E+04 -0.34225E-02 -0.10769E+00 2880 0.134E+00 0.330E-01 DAV: 2 -0.135033415598E+04 -0.22482E-02 -0.25224E-02 3200 0.200E-01 0.149E-01 DAV: 3 -0.135033402634E+04 0.12965E-03 -0.61615E-04 3488 0.363E-02 0.882E-02 DAV: 4 -0.135033399427E+04 0.32068E-04 -0.39482E-04 3104 0.298E-02 118 F= -.13711844E+04 E0= -.13711844E+04 d E =-.667614E-02 trial-energy change: -0.006676 1 .order -0.006453 -0.007721 -0.005186 step: 0.7118(harm= 0.7118) dis= 0.01277 next Energy= -1371.189480 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135032970462E+04 0.43217E-02 -0.45055E+00 2816 0.275E+00 0.689E-01 DAV: 2 -0.135033941411E+04 -0.97095E-02 -0.10898E-01 3200 0.413E-01 0.300E-01 DAV: 3 -0.135033891694E+04 0.49717E-03 -0.26113E-03 3456 0.770E-02 0.177E-01 DAV: 4 -0.135033880820E+04 0.10874E-03 -0.17304E-03 3232 0.621E-02 0.675E-02 DAV: 5 -0.135033880138E+04 0.68134E-05 -0.27998E-04 3040 0.293E-02 119 F= -.13711915E+04 E0= -.13711915E+04 d E =-.137948E-01 curvature: -2.60 expect dE=-0.101E+00 dE for cont linesearch -0.411E-03 trial: gam= 0.99268 g(F)= 0.388E-01 g(S)= 0.000E+00 ort = 0.617E-02 (trialstep = 0.275E+00) search vector abs. value= 0.289E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135034195564E+04 -0.31474E-02 -0.19441E+00 2816 0.182E+00 0.576E-01 DAV: 2 -0.135034612478E+04 -0.41691E-02 -0.48873E-02 3264 0.277E-01 0.283E-01 DAV: 3 -0.135034581422E+04 0.31056E-03 -0.12780E-03 3488 0.543E-02 0.166E-01 DAV: 4 -0.135034576369E+04 0.50528E-04 -0.10666E-03 3264 0.472E-02 0.506E-02 DAV: 5 -0.135034575412E+04 0.95697E-05 -0.17478E-04 2656 0.228E-02 120 F= -.13712008E+04 E0= -.13712008E+04 d E =-.930195E-02 trial-energy change: -0.009302 1 .order -0.009375 -0.012356 -0.006394 step: 0.5703(harm= 0.5703) dis= 0.01096 next Energy= -1371.204321 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135034263181E+04 0.31319E-02 -0.22396E+00 2816 0.196E+00 0.618E-01 DAV: 2 -0.135034742167E+04 -0.47899E-02 -0.56177E-02 3328 0.297E-01 0.303E-01 DAV: 3 -0.135034704955E+04 0.37212E-03 -0.14600E-03 3520 0.580E-02 0.178E-01 DAV: 4 -0.135034697571E+04 0.73843E-04 -0.12197E-03 3232 0.511E-02 0.536E-02 DAV: 5 -0.135034696526E+04 0.10448E-04 -0.20551E-04 2848 0.247E-02 121 F= -.13712045E+04 E0= -.13712045E+04 d E =-.130098E-01 curvature: -1.84 expect dE=-0.463E-01 dE for cont linesearch -0.278E-04 trial: gam= 0.87341 g(F)= 0.252E-01 g(S)= 0.000E+00 ort = 0.209E-02 (trialstep = 0.334E+00) search vector abs. value= 0.249E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135034672855E+04 0.24716E-03 -0.23654E+00 2816 0.200E+00 0.554E-01 DAV: 2 -0.135035186717E+04 -0.51386E-02 -0.58394E-02 3200 0.305E-01 0.239E-01 DAV: 3 -0.135035153518E+04 0.33200E-03 -0.14148E-03 3392 0.569E-02 0.137E-01 DAV: 4 -0.135035146325E+04 0.71924E-04 -0.99604E-04 3264 0.466E-02 122 F= -.13712109E+04 E0= -.13712109E+04 d E =-.640554E-02 trial-energy change: -0.006406 1 .order -0.005854 -0.009036 -0.002672 step: 0.4191(harm= 0.4745) dis= 0.00759 next Energy= -1371.211281 (dE=-0.675E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035141236E+04 0.12282E-03 -0.15519E-01 2976 0.513E-01 0.155E-01 DAV: 2 -0.135035175319E+04 -0.34083E-03 -0.41142E-03 3360 0.811E-02 0.699E-02 DAV: 3 -0.135035173146E+04 0.21727E-04 -0.98897E-05 2304 0.174E-02 123 F= -.13712117E+04 E0= -.13712117E+04 d E =-.715444E-02 curvature: -1.85 expect dE=-0.356E-01 dE for cont linesearch -0.424E-03 ZBRENT: increasing intervall opt : 0.5890 next Energy= -1371.212893 (dE=-0.837E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035009407E+04 0.16591E-02 -0.60495E-01 2816 0.101E+00 0.285E-01 DAV: 2 -0.135035133204E+04 -0.12380E-02 -0.14564E-02 3232 0.153E-01 0.126E-01 DAV: 3 -0.135035125758E+04 0.74468E-04 -0.40196E-04 3424 0.291E-02 124 F= -.13712122E+04 E0= -.13712122E+04 d E =-.763704E-02 curvature: -5.28 expect dE=-0.180E+00 dE for cont linesearch -0.930E-04 trial: gam= 1.37542 g(F)= 0.342E-01 g(S)= 0.000E+00 ort =-0.210E-02 (trialstep = 0.192E+00) search vector abs. value= 0.500E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035252670E+04 -0.11947E-02 -0.14953E+00 2816 0.159E+00 0.351E-01 DAV: 2 -0.135035558168E+04 -0.30550E-02 -0.34333E-02 3200 0.233E-01 0.185E-01 DAV: 3 -0.135035546439E+04 0.11729E-03 -0.84498E-04 3552 0.408E-02 0.116E-01 DAV: 4 -0.135035543773E+04 0.26658E-04 -0.60373E-04 3072 0.378E-02 125 F= -.13712176E+04 E0= -.13712176E+04 d E =-.548508E-02 trial-energy change: -0.005485 1 .order -0.005042 -0.006007 -0.004077 step: 0.3161(harm= 0.5975) dis= 0.00830 next Energy= -1371.219086 (dE=-0.692E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035606064E+04 -0.59625E-03 -0.63178E-01 2816 0.103E+00 0.236E-01 DAV: 2 -0.135035739946E+04 -0.13388E-02 -0.15230E-02 3200 0.155E-01 0.123E-01 DAV: 3 -0.135035734725E+04 0.52209E-04 -0.36010E-04 3424 0.281E-02 126 F= -.13712204E+04 E0= -.13712204E+04 d E =-.823069E-02 curvature: -2.48 expect dE=-0.630E-01 dE for cont linesearch -0.184E-02 ZBRENT: increasing intervall opt : 0.5643 next Energy= -1371.224686 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035440808E+04 0.29914E-02 -0.24975E+00 2816 0.205E+00 0.458E-01 DAV: 2 -0.135035950220E+04 -0.50941E-02 -0.57403E-02 3200 0.302E-01 0.244E-01 DAV: 3 -0.135035929030E+04 0.21190E-03 -0.14142E-03 3520 0.530E-02 0.152E-01 DAV: 4 -0.135035922685E+04 0.63457E-04 -0.10083E-03 3264 0.490E-02 0.520E-02 DAV: 5 -0.135035923178E+04 -0.49284E-05 -0.17017E-04 2688 0.223E-02 127 F= -.13712239E+04 E0= -.13712239E+04 d E =-.117709E-01 curvature: -5.78 expect dE=-0.178E+00 dE for cont linesearch -0.857E-03 ZBRENT: increasing intervall opt : 1.0606 next Energy= -1371.222920 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135033488347E+04 0.24343E-01 -0.10071E+01 2816 0.412E+00 0.905E-01 DAV: 2 -0.135035654634E+04 -0.21663E-01 -0.23902E-01 3232 0.611E-01 0.472E-01 DAV: 3 -0.135035555117E+04 0.99517E-03 -0.52096E-03 3552 0.105E-01 0.294E-01 DAV: 4 -0.135035522081E+04 0.33036E-03 -0.42956E-03 3264 0.986E-02 0.103E-01 DAV: 5 -0.135035521481E+04 0.60028E-05 -0.75873E-04 3360 0.449E-02 128 F= -.13712232E+04 E0= -.13712232E+04 d E =-.110013E-01 curvature: 6.85 expect dE= 0.522E+00 dE for cont linesearch 0.177E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7781 next Energy= -1371.224855 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035234301E+04 0.28778E-02 -0.32682E+00 2816 0.234E+00 0.497E-01 DAV: 2 -0.135035920572E+04 -0.68627E-02 -0.75692E-02 3200 0.346E-01 0.272E-01 DAV: 3 -0.135035889664E+04 0.30908E-03 -0.16790E-03 3424 0.579E-02 0.172E-01 DAV: 4 -0.135035881647E+04 0.80178E-04 -0.13247E-03 3232 0.549E-02 0.575E-02 DAV: 5 -0.135035883114E+04 -0.14679E-04 -0.22752E-04 2944 0.246E-02 129 F= -.13712249E+04 E0= -.13712249E+04 d E =-.127796E-01 curvature: -3.56 expect dE=-0.159E+00 dE for cont linesearch -0.104E-06 trial: gam= 0.99123 g(F)= 0.448E-01 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.288E+00) search vector abs. value= 0.536E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035716600E+04 0.16505E-02 -0.37239E+00 2816 0.250E+00 0.701E-01 DAV: 2 -0.135036532446E+04 -0.81585E-02 -0.91038E-02 3200 0.379E-01 0.313E-01 DAV: 3 -0.135036480240E+04 0.52206E-03 -0.21454E-03 3424 0.690E-02 0.172E-01 DAV: 4 -0.135036467262E+04 0.12978E-03 -0.13408E-03 3264 0.537E-02 0.570E-02 DAV: 5 -0.135036466777E+04 0.48543E-05 -0.20291E-04 2912 0.245E-02 130 F= -.13712338E+04 E0= -.13712338E+04 d E =-.882637E-02 trial-energy change: -0.008826 1 .order -0.008846 -0.012958 -0.004735 step: 0.4543(harm= 0.4543) dis= 0.01236 next Energy= -1371.235152 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135036170509E+04 0.29675E-02 -0.12329E+00 2816 0.144E+00 0.414E-01 DAV: 2 -0.135036445620E+04 -0.27511E-02 -0.30651E-02 3200 0.219E-01 0.179E-01 DAV: 3 -0.135036429130E+04 0.16490E-03 -0.68857E-04 3520 0.405E-02 0.983E-02 DAV: 4 -0.135036425986E+04 0.31433E-04 -0.45613E-04 3232 0.316E-02 131 F= -.13712351E+04 E0= -.13712351E+04 d E =-.101300E-01 curvature: -2.71 expect dE=-0.105E+00 dE for cont linesearch -0.750E-04 trial: gam= 0.88751 g(F)= 0.387E-01 g(S)= 0.000E+00 ort =-0.385E-02 (trialstep = 0.322E+00) search vector abs. value= 0.454E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135036243283E+04 0.18585E-02 -0.38872E+00 2816 0.257E+00 0.595E-01 DAV: 2 -0.135037065648E+04 -0.82237E-02 -0.91667E-02 3264 0.382E-01 0.290E-01 DAV: 3 -0.135037024596E+04 0.41052E-03 -0.21100E-03 3520 0.684E-02 0.178E-01 DAV: 4 -0.135037014054E+04 0.10542E-03 -0.15893E-03 3200 0.611E-02 0.623E-02 DAV: 5 -0.135037014702E+04 -0.64824E-05 -0.27580E-04 3136 0.277E-02 132 F= -.13712446E+04 E0= -.13712446E+04 d E =-.955684E-02 trial-energy change: -0.009557 1 .order -0.009190 -0.011336 -0.007044 step: 0.8492(harm= 0.8492) dis= 0.02174 next Energy= -1371.250045 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135034805800E+04 0.22083E-01 -0.10447E+01 2816 0.421E+00 0.975E-01 DAV: 2 -0.135037029906E+04 -0.22241E-01 -0.24662E-01 3264 0.626E-01 0.471E-01 DAV: 3 -0.135036917329E+04 0.11258E-02 -0.55544E-03 3584 0.111E-01 0.289E-01 DAV: 4 -0.135036882748E+04 0.34581E-03 -0.41501E-03 3200 0.988E-02 0.998E-02 DAV: 5 -0.135036883276E+04 -0.52835E-05 -0.75409E-04 3488 0.452E-02 133 F= -.13712493E+04 E0= -.13712493E+04 d E =-.142271E-01 curvature: -5.47 expect dE=-0.325E+00 dE for cont linesearch -0.148E-03 trial: gam= 1.58257 g(F)= 0.593E-01 g(S)= 0.000E+00 ort =-0.351E-02 (trialstep = 0.164E+00) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135036759348E+04 0.12340E-02 -0.26816E+00 2880 0.213E+00 0.492E-01 DAV: 2 -0.135037345451E+04 -0.58610E-02 -0.64049E-02 3200 0.318E-01 0.222E-01 DAV: 3 -0.135037320720E+04 0.24731E-03 -0.13200E-03 3456 0.541E-02 0.137E-01 DAV: 4 -0.135037317149E+04 0.35708E-04 -0.11177E-03 3264 0.504E-02 0.487E-02 DAV: 5 -0.135037318092E+04 -0.94246E-05 -0.17332E-04 2720 0.223E-02 134 F= -.13712567E+04 E0= -.13712567E+04 d E =-.737602E-02 trial-energy change: -0.007376 1 .order -0.007328 -0.008796 -0.005860 step: 0.4901(harm= 0.4901) dis= 0.02093 next Energy= -1371.262478 (dE=-0.132E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135035210865E+04 0.21063E-01 -0.10698E+01 2816 0.425E+00 0.967E-01 DAV: 2 -0.135037525020E+04 -0.23142E-01 -0.25330E-01 3264 0.634E-01 0.448E-01 DAV: 3 -0.135037414746E+04 0.11027E-02 -0.52993E-03 3520 0.107E-01 0.276E-01 DAV: 4 -0.135037382355E+04 0.32391E-03 -0.44551E-03 3296 0.100E-01 0.962E-02 DAV: 5 -0.135037383155E+04 -0.79922E-05 -0.74621E-04 3424 0.437E-02 135 F= -.13712633E+04 E0= -.13712633E+04 d E =-.140170E-01 curvature: -5.41 expect dE=-0.255E+00 dE for cont linesearch -0.975E-04 trial: gam= 0.58134 g(F)= 0.472E-01 g(S)= 0.000E+00 ort = 0.462E-02 (trialstep = 0.229E+00) search vector abs. value= 0.453E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135037592791E+04 -0.21044E-02 -0.21017E+00 2880 0.187E+00 0.537E-01 DAV: 2 -0.135038054649E+04 -0.46186E-02 -0.52585E-02 3264 0.290E-01 0.254E-01 DAV: 3 -0.135038028467E+04 0.26182E-03 -0.12984E-03 3520 0.550E-02 0.146E-01 DAV: 4 -0.135038027073E+04 0.13934E-04 -0.90758E-04 3296 0.438E-02 136 F= -.13712723E+04 E0= -.13712723E+04 d E =-.893477E-02 trial-energy change: -0.008935 1 .order -0.008522 -0.011424 -0.005619 step: 0.3612(harm= 0.4504) dis= 0.00920 next Energy= -1371.273957 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038037838E+04 -0.93709E-04 -0.70770E-01 2944 0.109E+00 0.321E-01 DAV: 2 -0.135038191801E+04 -0.15396E-02 -0.17867E-02 3264 0.169E-01 0.156E-01 DAV: 3 -0.135038183014E+04 0.87867E-04 -0.46616E-04 3488 0.335E-02 137 F= -.13712752E+04 E0= -.13712752E+04 d E =-.119293E-01 curvature: -1.71 expect dE=-0.405E-01 dE for cont linesearch -0.894E-03 ZBRENT: increasing intervall opt : 0.6259 next Energy= -1371.276887 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135037433246E+04 0.75855E-02 -0.27913E+00 2816 0.216E+00 0.627E-01 DAV: 2 -0.135038003764E+04 -0.57052E-02 -0.67107E-02 3296 0.330E-01 0.304E-01 DAV: 3 -0.135037967355E+04 0.36409E-03 -0.18582E-03 3520 0.632E-02 0.171E-01 DAV: 4 -0.135037959746E+04 0.76093E-04 -0.11099E-03 3296 0.497E-02 0.552E-02 DAV: 5 -0.135037960562E+04 -0.81575E-05 -0.18021E-04 2816 0.236E-02 138 F= -.13712759E+04 E0= -.13712759E+04 d E =-.125568E-01 curvature: -3.15 expect dE=-0.208E+00 dE for cont linesearch -0.757E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5188 next Energy= -1371.276434 (dE=-0.131E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038046189E+04 -0.86443E-03 -0.46039E-01 2880 0.876E-01 0.244E-01 DAV: 2 -0.135038143054E+04 -0.96865E-03 -0.11113E-02 3296 0.135E-01 0.119E-01 DAV: 3 -0.135038138000E+04 0.50540E-04 -0.29882E-04 3392 0.252E-02 139 F= -.13712765E+04 E0= -.13712765E+04 d E =-.131804E-01 curvature: -2.32 expect dE=-0.104E+00 dE for cont linesearch -0.111E-08 trial: gam= 1.02724 g(F)= 0.446E-01 g(S)= 0.000E+00 ort = 0.147E-04 (trialstep = 0.249E+00) search vector abs. value= 0.523E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038196505E+04 -0.53451E-03 -0.28054E+00 2816 0.219E+00 0.602E-01 DAV: 2 -0.135038785841E+04 -0.58934E-02 -0.66908E-02 3296 0.328E-01 0.253E-01 DAV: 3 -0.135038749640E+04 0.36202E-03 -0.16115E-03 3552 0.594E-02 0.151E-01 DAV: 4 -0.135038740845E+04 0.87945E-04 -0.12926E-03 3232 0.534E-02 0.501E-02 DAV: 5 -0.135038740054E+04 0.79110E-05 -0.19595E-04 2976 0.237E-02 140 F= -.13712853E+04 E0= -.13712853E+04 d E =-.879840E-02 trial-energy change: -0.008798 1 .order -0.008963 -0.011090 -0.006836 step: 0.6483(harm= 0.6483) dis= 0.01745 next Energy= -1371.290953 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135037484949E+04 0.12559E-01 -0.72052E+00 2816 0.351E+00 0.986E-01 DAV: 2 -0.135038972661E+04 -0.14877E-01 -0.17002E-01 3264 0.525E-01 0.415E-01 DAV: 3 -0.135038887921E+04 0.84740E-03 -0.43430E-03 3552 0.970E-02 0.246E-01 DAV: 4 -0.135038867068E+04 0.20853E-03 -0.32955E-03 3296 0.864E-02 0.818E-02 DAV: 5 -0.135038865209E+04 0.18589E-04 -0.53462E-04 3392 0.383E-02 141 F= -.13712910E+04 E0= -.13712910E+04 d E =-.144551E-01 curvature: -3.80 expect dE=-0.172E+00 dE for cont linesearch -0.709E-05 trial: gam= 0.93551 g(F)= 0.453E-01 g(S)= 0.000E+00 ort = 0.988E-03 (trialstep = 0.329E+00) search vector abs. value= 0.505E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038685463E+04 0.18160E-02 -0.47317E+00 2816 0.285E+00 0.707E-01 DAV: 2 -0.135039665234E+04 -0.97977E-02 -0.11038E-01 3296 0.424E-01 0.342E-01 DAV: 3 -0.135039607503E+04 0.57731E-03 -0.26359E-03 3552 0.777E-02 0.209E-01 DAV: 4 -0.135039594871E+04 0.12632E-03 -0.20545E-03 3232 0.683E-02 0.641E-02 DAV: 5 -0.135039595800E+04 -0.92909E-05 -0.34629E-04 3296 0.310E-02 142 F= -.13713019E+04 E0= -.13713019E+04 d E =-.109340E-01 trial-energy change: -0.010934 1 .order -0.011057 -0.015185 -0.006930 step: 0.6045(harm= 0.6045) dis= 0.01444 next Energy= -1371.304919 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038907691E+04 0.68718E-02 -0.33332E+00 2816 0.239E+00 0.596E-01 DAV: 2 -0.135039596123E+04 -0.68843E-02 -0.77560E-02 3328 0.355E-01 0.288E-01 DAV: 3 -0.135039556561E+04 0.39563E-03 -0.18453E-03 3584 0.648E-02 0.175E-01 DAV: 4 -0.135039548429E+04 0.81313E-04 -0.14228E-03 3232 0.570E-02 0.528E-02 DAV: 5 -0.135039549473E+04 -0.10440E-04 -0.23178E-04 2976 0.256E-02 143 F= -.13713044E+04 E0= -.13713044E+04 d E =-.134610E-01 curvature: -3.30 expect dE=-0.143E+00 dE for cont linesearch -0.263E-04 trial: gam= 1.00280 g(F)= 0.434E-01 g(S)= 0.000E+00 ort =-0.201E-02 (trialstep = 0.354E+00) search vector abs. value= 0.547E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135039016660E+04 0.53177E-02 -0.60412E+00 2816 0.317E+00 0.764E-01 DAV: 2 -0.135040267439E+04 -0.12508E-01 -0.13848E-01 3296 0.467E-01 0.399E-01 DAV: 3 -0.135040195222E+04 0.72218E-03 -0.29531E-03 3520 0.813E-02 0.245E-01 DAV: 4 -0.135040176197E+04 0.19025E-03 -0.25849E-03 3296 0.751E-02 0.680E-02 DAV: 5 -0.135040176980E+04 -0.78249E-05 -0.45743E-04 3264 0.338E-02 144 F= -.13713154E+04 E0= -.13713154E+04 d E =-.109688E-01 trial-energy change: -0.010969 1 .order -0.010975 -0.014673 -0.007278 step: 0.7027(harm= 0.7027) dis= 0.01753 next Energy= -1371.318971 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038911551E+04 0.12646E-01 -0.58485E+00 2816 0.312E+00 0.757E-01 DAV: 2 -0.135040126414E+04 -0.12149E-01 -0.13466E-01 3328 0.460E-01 0.395E-01 DAV: 3 -0.135040056674E+04 0.69740E-03 -0.28661E-03 3520 0.804E-02 0.241E-01 DAV: 4 -0.135040038293E+04 0.18382E-03 -0.24892E-03 3296 0.739E-02 0.671E-02 DAV: 5 -0.135040039373E+04 -0.10808E-04 -0.44433E-04 3264 0.336E-02 145 F= -.13713185E+04 E0= -.13713185E+04 d E =-.141222E-01 curvature: -4.64 expect dE=-0.302E+00 dE for cont linesearch -0.157E-04 trial: gam= 1.39038 g(F)= 0.652E-01 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.207E+00) search vector abs. value= 0.112E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135039954191E+04 0.84102E-03 -0.43133E+00 2816 0.267E+00 0.601E-01 DAV: 2 -0.135040842282E+04 -0.88809E-02 -0.97911E-02 3264 0.390E-01 0.273E-01 DAV: 3 -0.135040798113E+04 0.44170E-03 -0.20672E-03 3488 0.662E-02 0.166E-01 DAV: 4 -0.135040786184E+04 0.11929E-03 -0.15703E-03 3264 0.592E-02 0.546E-02 DAV: 5 -0.135040788190E+04 -0.20061E-04 -0.26323E-04 3040 0.258E-02 146 F= -.13713290E+04 E0= -.13713290E+04 d E =-.105097E-01 trial-energy change: -0.010510 1 .order -0.010651 -0.013112 -0.008189 step: 0.5520(harm= 0.5520) dis= 0.02172 next Energy= -1371.336000 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135038775179E+04 0.20110E-01 -0.11943E+01 2816 0.444E+00 0.997E-01 DAV: 2 -0.135041226846E+04 -0.24517E-01 -0.27063E-01 3264 0.648E-01 0.459E-01 DAV: 3 -0.135041097105E+04 0.12974E-02 -0.57436E-03 3488 0.110E-01 0.278E-01 DAV: 4 -0.135041053126E+04 0.43979E-03 -0.44095E-03 3264 0.986E-02 0.908E-02 DAV: 5 -0.135041055115E+04 -0.19885E-04 -0.74801E-04 3392 0.428E-02 147 F= -.13713365E+04 E0= -.13713365E+04 d E =-.180047E-01 curvature: -4.88 expect dE=-0.260E+00 dE for cont linesearch -0.121E-03 trial: gam= 0.73607 g(F)= 0.533E-01 g(S)= 0.000E+00 ort = 0.526E-02 (trialstep = 0.276E+00) search vector abs. value= 0.667E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135041144078E+04 -0.90951E-03 -0.48069E+00 2816 0.283E+00 0.788E-01 DAV: 2 -0.135042159394E+04 -0.10153E-01 -0.11418E-01 3264 0.424E-01 0.369E-01 DAV: 3 -0.135042095596E+04 0.63798E-03 -0.26317E-03 3520 0.770E-02 0.217E-01 DAV: 4 -0.135042084107E+04 0.11488E-03 -0.20012E-03 3296 0.660E-02 0.667E-02 DAV: 5 -0.135042086164E+04 -0.20572E-04 -0.36033E-04 3296 0.306E-02 148 F= -.13713477E+04 E0= -.13713477E+04 d E =-.111709E-01 trial-energy change: -0.011171 1 .order -0.011258 -0.015787 -0.006729 step: 0.4814(harm= 0.4814) dis= 0.01451 next Energy= -1371.350299 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135041779780E+04 0.30433E-02 -0.26538E+00 2880 0.210E+00 0.592E-01 DAV: 2 -0.135042338215E+04 -0.55844E-02 -0.62830E-02 3328 0.315E-01 0.274E-01 DAV: 3 -0.135042301999E+04 0.36216E-03 -0.14458E-03 3520 0.572E-02 0.161E-01 DAV: 4 -0.135042294879E+04 0.71201E-04 -0.10735E-03 3296 0.490E-02 0.491E-02 DAV: 5 -0.135042296306E+04 -0.14273E-04 -0.19256E-04 2912 0.228E-02 149 F= -.13713504E+04 E0= -.13713504E+04 d E =-.138528E-01 curvature: -2.81 expect dE=-0.107E+00 dE for cont linesearch -0.195E-05 trial: gam= 0.77163 g(F)= 0.380E-01 g(S)= 0.000E+00 ort = 0.681E-03 (trialstep = 0.317E+00) search vector abs. value= 0.436E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135042490292E+04 -0.19541E-02 -0.38198E+00 2816 0.250E+00 0.568E-01 DAV: 2 -0.135043277888E+04 -0.78760E-02 -0.87557E-02 3232 0.365E-01 0.292E-01 DAV: 3 -0.135043236821E+04 0.41066E-03 -0.19072E-03 3552 0.636E-02 0.181E-01 DAV: 4 -0.135043226451E+04 0.10370E-03 -0.16211E-03 3296 0.587E-02 0.597E-02 DAV: 5 -0.135043227204E+04 -0.75311E-05 -0.27223E-04 3040 0.269E-02 150 F= -.13713605E+04 E0= -.13713605E+04 d E =-.101280E-01 trial-energy change: -0.010128 1 .order -0.010063 -0.012226 -0.007899 step: 0.8963(harm= 0.8963) dis= 0.02080 next Energy= -1371.367666 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135041294885E+04 0.19316E-01 -0.12728E+01 2816 0.456E+00 0.104E+00 DAV: 2 -0.135043923598E+04 -0.26287E-01 -0.29241E-01 3296 0.667E-01 0.534E-01 DAV: 3 -0.135043778871E+04 0.14473E-02 -0.62979E-03 3552 0.115E-01 0.332E-01 DAV: 4 -0.135043736355E+04 0.42516E-03 -0.53978E-03 3296 0.106E-01 0.109E-01 DAV: 5 -0.135043735483E+04 0.87218E-05 -0.93247E-04 3456 0.493E-02 151 F= -.13713669E+04 E0= -.13713669E+04 d E =-.165098E-01 curvature: -5.07 expect dE=-0.372E+00 dE for cont linesearch -0.399E-04 trial: gam= 1.88337 g(F)= 0.732E-01 g(S)= 0.000E+00 ort =-0.185E-02 (trialstep = 0.117E+00) search vector abs. value= 0.161E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135044031809E+04 -0.29545E-02 -0.18201E+00 2880 0.173E+00 0.371E-01 DAV: 2 -0.135044412620E+04 -0.38081E-02 -0.41688E-02 3232 0.250E-01 0.180E-01 DAV: 3 -0.135044397193E+04 0.15427E-03 -0.83602E-04 3552 0.425E-02 0.116E-01 DAV: 4 -0.135044396387E+04 0.80639E-05 -0.82291E-04 3168 0.435E-02 152 F= -.13713743E+04 E0= -.13713743E+04 d E =-.737308E-02 trial-energy change: -0.007373 1 .order -0.006914 -0.008164 -0.005664 step: 0.2070(harm= 0.3822) dis= 0.00988 next Energy= -1371.376661 (dE=-0.976E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135044593554E+04 -0.19636E-02 -0.10830E+00 2880 0.133E+00 0.293E-01 DAV: 2 -0.135044815891E+04 -0.22234E-02 -0.24945E-02 3264 0.195E-01 0.144E-01 DAV: 3 -0.135044806714E+04 0.91774E-04 -0.54393E-04 3552 0.343E-02 153 F= -.13713789E+04 E0= -.13713789E+04 d E =-.120314E-01 curvature: -2.49 expect dE=-0.114E+00 dE for cont linesearch -0.327E-02 ZBRENT: increasing intervall opt : 0.3869 next Energy= -1371.386790 (dE=-0.199E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135044607605E+04 0.20829E-02 -0.42686E+00 2816 0.264E+00 0.568E-01 DAV: 2 -0.135045444371E+04 -0.83677E-02 -0.93538E-02 3296 0.378E-01 0.287E-01 DAV: 3 -0.135045407842E+04 0.36529E-03 -0.21467E-03 3552 0.647E-02 0.183E-01 DAV: 4 -0.135045396246E+04 0.11596E-03 -0.17071E-03 3232 0.637E-02 0.586E-02 DAV: 5 -0.135045397916E+04 -0.16707E-04 -0.30310E-04 3200 0.273E-02 154 F= -.13713859E+04 E0= -.13713859E+04 d E =-.189682E-01 curvature: -5.99 expect dE=-0.230E+00 dE for cont linesearch -0.295E-02 ZBRENT: increasing intervall opt : 0.7467 next Energy= -1371.389593 (dE=-0.227E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135042282582E+04 0.31137E-01 -0.17225E+01 2816 0.532E+00 0.112E+00 DAV: 2 -0.135045850262E+04 -0.35677E-01 -0.39156E-01 3328 0.768E-01 0.564E-01 DAV: 3 -0.135045682111E+04 0.16815E-02 -0.80215E-03 3520 0.129E-01 0.363E-01 DAV: 4 -0.135045623304E+04 0.58806E-03 -0.76361E-03 3264 0.132E-01 0.119E-01 DAV: 5 -0.135045622042E+04 0.12621E-04 -0.13464E-03 3488 0.573E-02 0.707E-02 DAV: 6 -0.135045624061E+04 -0.20190E-04 -0.42030E-04 3168 0.272E-02 155 F= -.13713898E+04 E0= -.13713898E+04 d E =-.229275E-01 curvature: -7.56 expect dE=-0.574E+00 dE for cont linesearch -0.302E-03 trial: gam= 1.01858 g(F)= 0.759E-01 g(S)= 0.000E+00 ort =-0.803E-02 (trialstep = 0.226E+00) search vector abs. value= 0.173E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135045123944E+04 0.49810E-02 -0.79091E+00 2816 0.356E+00 0.832E-01 DAV: 2 -0.135046788960E+04 -0.16650E-01 -0.18277E-01 3296 0.525E-01 0.410E-01 DAV: 3 -0.135046703377E+04 0.85583E-03 -0.37804E-03 3488 0.891E-02 0.251E-01 DAV: 4 -0.135046677665E+04 0.25712E-03 -0.28778E-03 3296 0.804E-02 0.776E-02 DAV: 5 -0.135046682000E+04 -0.43343E-04 -0.52175E-04 3328 0.359E-02 156 F= -.13714014E+04 E0= -.13714014E+04 d E =-.115841E-01 trial-energy change: -0.011584 1 .order -0.011311 -0.015315 -0.007306 step: 0.4325(harm= 0.4325) dis= 0.02014 next Energy= -1371.404475 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135045620100E+04 0.10576E-01 -0.65725E+00 2816 0.325E+00 0.764E-01 DAV: 2 -0.135047006884E+04 -0.13868E-01 -0.15234E-01 3264 0.478E-01 0.375E-01 DAV: 3 -0.135046934113E+04 0.72772E-03 -0.31045E-03 3520 0.818E-02 0.228E-01 DAV: 4 -0.135046913075E+04 0.21037E-03 -0.24316E-03 3328 0.738E-02 0.710E-02 DAV: 5 -0.135046916357E+04 -0.32823E-04 -0.44215E-04 3328 0.334E-02 157 F= -.13714045E+04 E0= -.13714045E+04 d E =-.146524E-01 curvature: -5.54 expect dE=-0.306E+00 dE for cont linesearch -0.358E-04 trial: gam= 0.58720 g(F)= 0.553E-01 g(S)= 0.000E+00 ort =-0.335E-02 (trialstep = 0.267E+00) search vector abs. value= 0.649E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135047220182E+04 -0.30711E-02 -0.42210E+00 2816 0.260E+00 0.639E-01 DAV: 2 -0.135048106594E+04 -0.88641E-02 -0.97923E-02 3232 0.383E-01 0.293E-01 DAV: 3 -0.135048059934E+04 0.46660E-03 -0.20709E-03 3584 0.665E-02 0.174E-01 DAV: 4 -0.135048048734E+04 0.11201E-03 -0.15349E-03 3328 0.569E-02 0.565E-02 DAV: 5 -0.135048051063E+04 -0.23294E-04 -0.24952E-04 2976 0.263E-02 158 F= -.13714159E+04 E0= -.13714159E+04 d E =-.113757E-01 trial-energy change: -0.011376 1 .order -0.011310 -0.014269 -0.008352 step: 0.6449(harm= 0.6449) dis= 0.01650 next Energy= -1371.421688 (dE=-0.172E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135047061293E+04 0.98744E-02 -0.84121E+00 2816 0.367E+00 0.902E-01 DAV: 2 -0.135048823653E+04 -0.17624E-01 -0.19475E-01 3264 0.538E-01 0.416E-01 DAV: 3 -0.135048724870E+04 0.98783E-03 -0.41030E-03 3520 0.930E-02 0.247E-01 DAV: 4 -0.135048695809E+04 0.29061E-03 -0.30953E-03 3296 0.798E-02 0.794E-02 DAV: 5 -0.135048697661E+04 -0.18521E-04 -0.51169E-04 3264 0.366E-02 159 F= -.13714222E+04 E0= -.13714222E+04 d E =-.176815E-01 curvature: -3.93 expect dE=-0.232E+00 dE for cont linesearch -0.541E-04 trial: gam= 1.01504 g(F)= 0.591E-01 g(S)= 0.000E+00 ort = 0.299E-02 (trialstep = 0.303E+00) search vector abs. value= 0.734E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135049044714E+04 -0.34890E-02 -0.57140E+00 2816 0.308E+00 0.793E-01 DAV: 2 -0.135050252516E+04 -0.12078E-01 -0.13250E-01 3232 0.446E-01 0.348E-01 DAV: 3 -0.135050188330E+04 0.64185E-03 -0.27467E-03 3520 0.764E-02 0.212E-01 DAV: 4 -0.135050173254E+04 0.15076E-03 -0.25885E-03 3296 0.761E-02 0.655E-02 DAV: 5 -0.135050173524E+04 -0.26988E-05 -0.43762E-04 3360 0.324E-02 160 F= -.13714362E+04 E0= -.13714362E+04 d E =-.140823E-01 trial-energy change: -0.014082 1 .order -0.013989 -0.018861 -0.009117 step: 0.5871(harm= 0.5871) dis= 0.01555 next Energy= -1371.440420 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135049690084E+04 0.48317E-02 -0.50104E+00 2816 0.288E+00 0.748E-01 DAV: 2 -0.135050752186E+04 -0.10621E-01 -0.11684E-01 3232 0.419E-01 0.328E-01 DAV: 3 -0.135050693939E+04 0.58247E-03 -0.24255E-03 3584 0.723E-02 0.200E-01 DAV: 4 -0.135050679292E+04 0.14647E-03 -0.23411E-03 3328 0.729E-02 0.626E-02 DAV: 5 -0.135050679158E+04 0.13431E-05 -0.39760E-04 3264 0.311E-02 161 F= -.13714406E+04 E0= -.13714406E+04 d E =-.183901E-01 curvature: -3.47 expect dE=-0.154E+00 dE for cont linesearch -0.697E-07 trial: gam= 0.86744 g(F)= 0.444E-01 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.360E+00) search vector abs. value= 0.597E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135050472591E+04 0.20670E-02 -0.66164E+00 2816 0.328E+00 0.734E-01 DAV: 2 -0.135051891332E+04 -0.14187E-01 -0.15566E-01 3232 0.480E-01 0.362E-01 DAV: 3 -0.135051816142E+04 0.75189E-03 -0.30549E-03 3552 0.831E-02 0.222E-01 DAV: 4 -0.135051794735E+04 0.21408E-03 -0.26819E-03 3296 0.775E-02 0.757E-02 DAV: 5 -0.135051795933E+04 -0.11983E-04 -0.45591E-04 3296 0.354E-02 162 F= -.13714523E+04 E0= -.13714523E+04 d E =-.117618E-01 trial-energy change: -0.011762 1 .order -0.011698 -0.016018 -0.007379 step: 0.6676(harm= 0.6676) dis= 0.01459 next Energy= -1371.455405 (dE=-0.148E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135051100665E+04 0.69407E-02 -0.48204E+00 2816 0.280E+00 0.630E-01 DAV: 2 -0.135052131084E+04 -0.10304E-01 -0.11313E-01 3232 0.409E-01 0.309E-01 DAV: 3 -0.135052076692E+04 0.54393E-03 -0.22124E-03 3520 0.714E-02 0.189E-01 DAV: 4 -0.135052062111E+04 0.14580E-03 -0.19321E-03 3264 0.664E-02 0.640E-02 DAV: 5 -0.135052063195E+04 -0.10837E-04 -0.33442E-04 3200 0.308E-02 163 F= -.13714554E+04 E0= -.13714554E+04 d E =-.148390E-01 curvature: -4.48 expect dE=-0.211E+00 dE for cont linesearch -0.192E-07 trial: gam= 0.99375 g(F)= 0.472E-01 g(S)= 0.000E+00 ort = 0.505E-04 (trialstep = 0.395E+00) search vector abs. value= 0.637E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135051485926E+04 0.57619E-02 -0.88850E+00 2816 0.380E+00 0.907E-01 DAV: 2 -0.135053372789E+04 -0.18869E-01 -0.21041E-01 3264 0.558E-01 0.440E-01 DAV: 3 -0.135053264229E+04 0.10856E-02 -0.42573E-03 3456 0.971E-02 0.275E-01 DAV: 4 -0.135053231751E+04 0.32478E-03 -0.37746E-03 3264 0.898E-02 0.949E-02 DAV: 5 -0.135053232101E+04 -0.35033E-05 -0.64191E-04 3424 0.416E-02 164 F= -.13714681E+04 E0= -.13714681E+04 d E =-.126782E-01 trial-energy change: -0.012678 1 .order -0.013078 -0.018673 -0.007482 step: 0.6594(harm= 0.6594) dis= 0.01466 next Energy= -1371.470973 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135052604208E+04 0.62754E-02 -0.39697E+00 2816 0.254E+00 0.613E-01 DAV: 2 -0.135053451488E+04 -0.84728E-02 -0.94381E-02 3232 0.374E-01 0.292E-01 DAV: 3 -0.135053403909E+04 0.47578E-03 -0.18774E-03 3520 0.652E-02 0.181E-01 DAV: 4 -0.135053392154E+04 0.11755E-03 -0.16946E-03 3296 0.601E-02 0.628E-02 DAV: 5 -0.135053393125E+04 -0.97062E-05 -0.27914E-04 3072 0.282E-02 165 F= -.13714703E+04 E0= -.13714703E+04 d E =-.148568E-01 curvature: -4.44 expect dE=-0.186E+00 dE for cont linesearch -0.194E-04 trial: gam= 0.91537 g(F)= 0.417E-01 g(S)= 0.000E+00 ort =-0.167E-02 (trialstep = 0.448E+00) search vector abs. value= 0.572E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135052316699E+04 0.10755E-01 -0.10299E+01 2816 0.407E+00 0.101E+00 DAV: 2 -0.135054521141E+04 -0.22044E-01 -0.24436E-01 3200 0.593E-01 0.444E-01 DAV: 3 -0.135054396068E+04 0.12507E-02 -0.50046E-03 3456 0.105E-01 0.271E-01 DAV: 4 -0.135054359421E+04 0.36647E-03 -0.45321E-03 3232 0.101E-01 0.954E-02 DAV: 5 -0.135054359721E+04 -0.30018E-05 -0.78685E-04 3360 0.444E-02 166 F= -.13714802E+04 E0= -.13714802E+04 d E =-.994704E-02 trial-energy change: -0.009947 1 .order -0.010397 -0.018016 -0.002778 step: 0.5525(harm= 0.5297) dis= 0.01346 next Energy= -1371.480516 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135054261493E+04 0.97928E-03 -0.55959E-01 2880 0.950E-01 0.248E-01 DAV: 2 -0.135054386003E+04 -0.12451E-02 -0.13764E-02 3264 0.140E-01 0.105E-01 DAV: 3 -0.135054380928E+04 0.50755E-04 -0.26644E-04 3136 0.264E-02 167 F= -.13714805E+04 E0= -.13714805E+04 d E =-.102042E-01 curvature: -3.48 expect dE=-0.109E+00 dE for cont linesearch -0.270E-04 trial: gam= 0.66212 g(F)= 0.315E-01 g(S)= 0.000E+00 ort =-0.211E-02 (trialstep = 0.469E+00) search vector abs. value= 0.280E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135054380418E+04 0.55852E-04 -0.56530E+00 2816 0.304E+00 0.696E-01 DAV: 2 -0.135055545859E+04 -0.11654E-01 -0.12991E-01 3264 0.439E-01 0.375E-01 DAV: 3 -0.135055483594E+04 0.62266E-03 -0.27442E-03 3520 0.766E-02 0.238E-01 DAV: 4 -0.135055464269E+04 0.19325E-03 -0.24066E-03 3296 0.734E-02 0.711E-02 DAV: 5 -0.135055465171E+04 -0.90207E-05 -0.42558E-04 3360 0.330E-02 168 F= -.13714905E+04 E0= -.13714905E+04 d E =-.100430E-01 trial-energy change: -0.010043 1 .order -0.010057 -0.014097 -0.006017 step: 0.8181(harm= 0.8181) dis= 0.01258 next Energy= -1371.492752 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135055106538E+04 0.35773E-02 -0.31474E+00 2816 0.226E+00 0.524E-01 DAV: 2 -0.135055779906E+04 -0.67337E-02 -0.74272E-02 3232 0.330E-01 0.278E-01 DAV: 3 -0.135055744650E+04 0.35256E-03 -0.14597E-03 3552 0.576E-02 0.174E-01 DAV: 4 -0.135055735998E+04 0.86514E-04 -0.14036E-03 3232 0.555E-02 0.536E-02 DAV: 5 -0.135055736462E+04 -0.46386E-05 -0.23660E-04 3008 0.253E-02 169 F= -.13714926E+04 E0= -.13714926E+04 d E =-.121166E-01 curvature: -3.80 expect dE=-0.140E+00 dE for cont linesearch -0.216E-04 trial: gam= 1.14305 g(F)= 0.369E-01 g(S)= 0.000E+00 ort =-0.126E-02 (trialstep = 0.377E+00) search vector abs. value= 0.399E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135055726520E+04 0.94787E-04 -0.50847E+00 2816 0.291E+00 0.766E-01 DAV: 2 -0.135056839779E+04 -0.11133E-01 -0.12143E-01 3264 0.428E-01 0.314E-01 DAV: 3 -0.135056778872E+04 0.60907E-03 -0.24466E-03 3552 0.741E-02 0.180E-01 DAV: 4 -0.135056764702E+04 0.14170E-03 -0.16285E-03 3328 0.596E-02 0.597E-02 DAV: 5 -0.135056765950E+04 -0.12480E-04 -0.26289E-04 3072 0.275E-02 170 F= -.13715011E+04 E0= -.13715011E+04 d E =-.850681E-02 trial-energy change: -0.008507 1 .order -0.008499 -0.013367 -0.003630 step: 0.5179(harm= 0.5179) dis= 0.00939 next Energy= -1371.501747 (dE=-0.918E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135056760785E+04 0.39178E-04 -0.70597E-01 2944 0.108E+00 0.293E-01 DAV: 2 -0.135056917201E+04 -0.15642E-02 -0.16992E-02 3264 0.160E-01 0.117E-01 DAV: 3 -0.135056909625E+04 0.75761E-04 -0.32715E-04 3136 0.281E-02 171 F= -.13715018E+04 E0= -.13715018E+04 d E =-.925977E-02 curvature: -2.92 expect dE=-0.722E-01 dE for cont linesearch -0.277E-06 trial: gam= 0.64287 g(F)= 0.248E-01 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.405E+00) search vector abs. value= 0.190E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135057114407E+04 -0.19721E-02 -0.30260E+00 2816 0.224E+00 0.598E-01 DAV: 2 -0.135057745059E+04 -0.63065E-02 -0.70892E-02 3264 0.330E-01 0.282E-01 DAV: 3 -0.135057703828E+04 0.41231E-03 -0.16553E-03 3552 0.596E-02 0.172E-01 DAV: 4 -0.135057693167E+04 0.10661E-03 -0.10997E-03 3200 0.503E-02 0.487E-02 DAV: 5 -0.135057694263E+04 -0.10959E-04 -0.20187E-04 2944 0.237E-02 172 F= -.13715086E+04 E0= -.13715086E+04 d E =-.675818E-02 trial-energy change: -0.006758 1 .order -0.006522 -0.009983 -0.003061 step: 0.5846(harm= 0.5846) dis= 0.00779 next Energy= -1371.509030 (dE=-0.720E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135057684550E+04 0.86165E-04 -0.59553E-01 2880 0.996E-01 0.270E-01 DAV: 2 -0.135057814131E+04 -0.12958E-02 -0.14428E-02 3264 0.148E-01 0.124E-01 DAV: 3 -0.135057805968E+04 0.81634E-04 -0.29940E-04 3168 0.265E-02 173 F= -.13715092E+04 E0= -.13715092E+04 d E =-.738594E-02 curvature: -2.25 expect dE=-0.439E-01 dE for cont linesearch -0.212E-04 trial: gam= 0.81857 g(F)= 0.195E-01 g(S)= 0.000E+00 ort =-0.134E-02 (trialstep = 0.441E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135057996251E+04 -0.18212E-02 -0.24868E+00 2816 0.202E+00 0.529E-01 DAV: 2 -0.135058529536E+04 -0.53328E-02 -0.59399E-02 3264 0.303E-01 0.228E-01 DAV: 3 -0.135058503082E+04 0.26454E-03 -0.13281E-03 3520 0.526E-02 0.130E-01 DAV: 4 -0.135058497932E+04 0.51497E-04 -0.77511E-04 3328 0.407E-02 174 F= -.13715149E+04 E0= -.13715149E+04 d E =-.568024E-02 trial-energy change: -0.005680 1 .order -0.005015 -0.008137 -0.001892 step: 0.5176(harm= 0.5749) dis= 0.00720 next Energy= -1371.515065 (dE=-0.585E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135058544716E+04 -0.41634E-03 -0.76151E-02 3104 0.354E-01 0.105E-01 DAV: 2 -0.135058561714E+04 -0.16998E-03 -0.19710E-03 3296 0.556E-02 0.480E-02 DAV: 3 -0.135058561240E+04 0.47357E-05 -0.44132E-05 2240 0.116E-02 175 F= -.13715153E+04 E0= -.13715153E+04 d E =-.609625E-02 curvature: -1.84 expect dE=-0.305E-01 dE for cont linesearch -0.228E-03 ZBRENT: increasing intervall opt : 0.6704 next Energy= -1371.515951 (dE=-0.673E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135058578402E+04 -0.16688E-03 -0.29745E-01 2944 0.701E-01 0.185E-01 DAV: 2 -0.135058641683E+04 -0.63280E-03 -0.71208E-03 3296 0.105E-01 0.798E-02 DAV: 3 -0.135058638614E+04 0.30687E-04 -0.14626E-04 2400 0.184E-02 176 F= -.13715157E+04 E0= -.13715157E+04 d E =-.643371E-02 curvature: -5.14 expect dE=-0.126E+00 dE for cont linesearch -0.793E-05 trial: gam= 1.14823 g(F)= 0.244E-01 g(S)= 0.000E+00 ort = 0.472E-03 (trialstep = 0.326E+00) search vector abs. value= 0.216E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135059063985E+04 -0.42230E-02 -0.18740E+00 2816 0.178E+00 0.464E-01 DAV: 2 -0.135059465854E+04 -0.40187E-02 -0.44857E-02 3264 0.264E-01 0.208E-01 DAV: 3 -0.135059445828E+04 0.20026E-03 -0.10511E-03 3424 0.475E-02 0.123E-01 DAV: 4 -0.135059441329E+04 0.44981E-04 -0.65670E-04 3168 0.400E-02 177 F= -.13715218E+04 E0= -.13715218E+04 d E =-.614491E-02 trial-energy change: -0.006145 1 .order -0.005768 -0.008138 -0.003398 step: 0.5592(harm= 0.5592) dis= 0.01046 next Energy= -1371.522637 (dE=-0.699E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135059572339E+04 -0.12651E-02 -0.97242E-01 2816 0.128E+00 0.343E-01 DAV: 2 -0.135059783984E+04 -0.21165E-02 -0.24003E-02 3264 0.193E-01 0.153E-01 DAV: 3 -0.135059772865E+04 0.11119E-03 -0.56326E-04 3456 0.359E-02 0.903E-02 DAV: 4 -0.135059770514E+04 0.23516E-04 -0.37801E-04 3072 0.312E-02 178 F= -.13715237E+04 E0= -.13715237E+04 d E =-.807416E-02 curvature: -2.42 expect dE=-0.395E-01 dE for cont linesearch -0.707E-04 trial: gam= 0.57789 g(F)= 0.164E-01 g(S)= 0.000E+00 ort = 0.251E-02 (trialstep = 0.372E+00) search vector abs. value= 0.913E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135060176349E+04 -0.40348E-02 -0.11188E+00 2816 0.139E+00 0.478E-01 DAV: 2 -0.135060433320E+04 -0.25697E-02 -0.29162E-02 3328 0.215E-01 0.179E-01 DAV: 3 -0.135060414908E+04 0.18412E-03 -0.73682E-04 3520 0.416E-02 0.955E-02 DAV: 4 -0.135060412193E+04 0.27148E-04 -0.39405E-04 3232 0.298E-02 179 F= -.13715286E+04 E0= -.13715286E+04 d E =-.490454E-02 trial-energy change: -0.004905 1 .order -0.004554 -0.006632 -0.002477 step: 0.5944(harm= 0.5944) dis= 0.00766 next Energy= -1371.529018 (dE=-0.529E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135060519599E+04 -0.10469E-02 -0.39837E-01 2944 0.830E-01 0.292E-01 DAV: 2 -0.135060610909E+04 -0.91310E-03 -0.10453E-02 3328 0.128E-01 0.113E-01 DAV: 3 -0.135060603805E+04 0.71043E-04 -0.26810E-04 3168 0.259E-02 180 F= -.13715296E+04 E0= -.13715296E+04 d E =-.591383E-02 curvature: -1.52 expect dE=-0.251E-01 dE for cont linesearch -0.255E-04 trial: gam= 1.08051 g(F)= 0.165E-01 g(S)= 0.000E+00 ort = 0.124E-02 (trialstep = 0.303E+00) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135060950482E+04 -0.33957E-02 -0.10685E+00 2880 0.135E+00 0.357E-01 DAV: 2 -0.135061174848E+04 -0.22437E-02 -0.25539E-02 3264 0.202E-01 0.143E-01 DAV: 3 -0.135061164356E+04 0.10492E-03 -0.62277E-04 3520 0.359E-02 0.825E-02 DAV: 4 -0.135061163203E+04 0.11526E-04 -0.35342E-04 3136 0.278E-02 181 F= -.13715342E+04 E0= -.13715342E+04 d E =-.451603E-02 trial-energy change: -0.004516 1 .order -0.004246 -0.005390 -0.003102 step: 0.7132(harm= 0.7132) dis= 0.01129 next Energy= -1371.535989 (dE=-0.635E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135061202659E+04 -0.38303E-03 -0.19806E+00 2816 0.184E+00 0.488E-01 DAV: 2 -0.135061630754E+04 -0.42809E-02 -0.48636E-02 3232 0.278E-01 0.199E-01 DAV: 3 -0.135061607827E+04 0.22926E-03 -0.11382E-03 3552 0.500E-02 0.113E-01 DAV: 4 -0.135061604374E+04 0.34536E-04 -0.71739E-04 3264 0.389E-02 182 F= -.13715371E+04 E0= -.13715371E+04 d E =-.745070E-02 curvature: -2.52 expect dE=-0.453E-01 dE for cont linesearch -0.124E-04 trial: gam= 1.00952 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.786E-03 (trialstep = 0.328E+00) search vector abs. value= 0.148E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135061901425E+04 -0.29360E-02 -0.13901E+00 2816 0.152E+00 0.374E-01 DAV: 2 -0.135062204718E+04 -0.30329E-02 -0.34576E-02 3264 0.232E-01 0.170E-01 DAV: 3 -0.135062189817E+04 0.14902E-03 -0.82488E-04 3488 0.437E-02 0.102E-01 DAV: 4 -0.135062188047E+04 0.17693E-04 -0.50099E-04 3232 0.343E-02 183 F= -.13715422E+04 E0= -.13715422E+04 d E =-.506439E-02 trial-energy change: -0.005064 1 .order -0.004513 -0.006156 -0.002870 step: 0.4479(harm= 0.6137) dis= 0.00796 next Energy= -1371.542709 (dE=-0.562E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135062283453E+04 -0.93636E-03 -0.18867E-01 2944 0.561E-01 0.147E-01 DAV: 2 -0.135062324115E+04 -0.40662E-03 -0.47894E-03 3296 0.865E-02 0.684E-02 DAV: 3 -0.135062321946E+04 0.21689E-04 -0.10676E-04 2336 0.176E-02 184 F= -.13715432E+04 E0= -.13715432E+04 d E =-.611580E-02 curvature: -1.60 expect dE=-0.149E-01 dE for cont linesearch -0.558E-03 ZBRENT: increasing intervall opt : 0.6887 next Energy= -1371.544550 (dE=-0.746E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135062313010E+04 0.11105E-03 -0.74210E-01 2816 0.111E+00 0.276E-01 DAV: 2 -0.135062469318E+04 -0.15631E-02 -0.17980E-02 3264 0.168E-01 0.126E-01 DAV: 3 -0.135062461831E+04 0.74867E-04 -0.44655E-04 3456 0.311E-02 185 F= -.13715440E+04 E0= -.13715440E+04 d E =-.693357E-02 curvature: -3.86 expect dE=-0.786E-01 dE for cont linesearch -0.199E-04 trial: gam= 1.32726 g(F)= 0.204E-01 g(S)= 0.000E+00 ort =-0.874E-03 (trialstep = 0.212E+00) search vector abs. value= 0.278E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135062708420E+04 -0.23910E-02 -0.10863E+00 2816 0.134E+00 0.297E-01 DAV: 2 -0.135062934993E+04 -0.22657E-02 -0.25002E-02 3264 0.197E-01 0.139E-01 DAV: 3 -0.135062926453E+04 0.85400E-04 -0.52764E-04 3424 0.331E-02 186 F= -.13715478E+04 E0= -.13715478E+04 d E =-.377284E-02 trial-energy change: -0.003773 1 .order -0.003539 -0.004075 -0.003003 step: 0.8071(harm= 0.8071) dis= 0.02042 next Energy= -1371.551771 (dE=-0.775E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135061896945E+04 0.10380E-01 -0.85654E+00 2816 0.376E+00 0.819E-01 DAV: 2 -0.135063729943E+04 -0.18330E-01 -0.20040E-01 3232 0.554E-01 0.377E-01 DAV: 3 -0.135063652314E+04 0.77629E-03 -0.40384E-03 3520 0.925E-02 0.229E-01 DAV: 4 -0.135063633457E+04 0.18857E-03 -0.27720E-03 3232 0.810E-02 0.733E-02 DAV: 5 -0.135063635990E+04 -0.25329E-04 -0.52025E-04 3296 0.362E-02 187 F= -.13715524E+04 E0= -.13715524E+04 d E =-.837687E-02 curvature: -5.85 expect dE=-0.178E+00 dE for cont linesearch -0.109E-04 trial: gam= 1.17588 g(F)= 0.304E-01 g(S)= 0.000E+00 ort = 0.721E-03 (trialstep = 0.221E+00) search vector abs. value= 0.417E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135063948534E+04 -0.31508E-02 -0.17859E+00 2816 0.173E+00 0.432E-01 DAV: 2 -0.135064352598E+04 -0.40406E-02 -0.44229E-02 3232 0.264E-01 0.180E-01 DAV: 3 -0.135064336244E+04 0.16353E-03 -0.92431E-04 3488 0.461E-02 0.103E-01 DAV: 4 -0.135064335926E+04 0.31847E-05 -0.51965E-04 3232 0.342E-02 188 F= -.13715577E+04 E0= -.13715577E+04 d E =-.533448E-02 trial-energy change: -0.005334 1 .order -0.004952 -0.006917 -0.002986 step: 0.3890(harm= 0.3890) dis= 0.01215 next Energy= -1371.558486 (dE=-0.609E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135064432914E+04 -0.96670E-03 -0.10358E+00 2816 0.132E+00 0.334E-01 DAV: 2 -0.135064662531E+04 -0.22962E-02 -0.25326E-02 3264 0.200E-01 0.143E-01 DAV: 3 -0.135064652003E+04 0.10528E-03 -0.55445E-04 3456 0.360E-02 0.807E-02 DAV: 4 -0.135064651840E+04 0.16295E-05 -0.31956E-04 3040 0.269E-02 189 F= -.13715596E+04 E0= -.13715596E+04 d E =-.722011E-02 curvature: -2.59 expect dE=-0.348E-01 dE for cont linesearch -0.575E-04 ZBRENT: extrapolating opt : 0.4378 next Energy= -1371.559695 (dE=-0.729E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135064690770E+04 -0.38768E-03 -0.88131E-02 2944 0.384E-01 0.103E-01 DAV: 2 -0.135064710644E+04 -0.19873E-03 -0.22089E-03 3296 0.591E-02 0.450E-02 DAV: 3 -0.135064709951E+04 0.69265E-05 -0.43331E-05 2240 0.115E-02 190 F= -.13715598E+04 E0= -.13715598E+04 d E =-.742967E-02 curvature: -3.35 expect dE=-0.521E-01 dE for cont linesearch -0.500E-04 trial: gam= 0.41663 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.250E-02 (trialstep = 0.264E+00) search vector abs. value= 0.901E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135065040113E+04 -0.32947E-02 -0.57447E-01 2816 0.995E-01 0.339E-01 DAV: 2 -0.135065168901E+04 -0.12879E-02 -0.14550E-02 3264 0.153E-01 0.137E-01 DAV: 3 -0.135065160937E+04 0.79635E-04 -0.36358E-04 3232 0.299E-02 191 F= -.13715634E+04 E0= -.13715634E+04 d E =-.355395E-02 trial-energy change: -0.003554 1 .order -0.003490 -0.004396 -0.002584 step: 0.6415(harm= 0.6415) dis= 0.00974 next Energy= -1371.565163 (dE=-0.533E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135065275742E+04 -0.10684E-02 -0.11644E+00 2816 0.142E+00 0.487E-01 DAV: 2 -0.135065528418E+04 -0.25268E-02 -0.29020E-02 3296 0.218E-01 0.208E-01 DAV: 3 -0.135065510966E+04 0.17452E-03 -0.77780E-04 3488 0.437E-02 0.106E-01 DAV: 4 -0.135065507816E+04 0.31500E-04 -0.38025E-04 3264 0.312E-02 192 F= -.13715655E+04 E0= -.13715655E+04 d E =-.565136E-02 curvature: -1.74 expect dE=-0.367E-01 dE for cont linesearch -0.286E-06 trial: gam= 1.38133 g(F)= 0.211E-01 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.158E+00) search vector abs. value= 0.193E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135065807928E+04 -0.29696E-02 -0.45837E-01 2816 0.881E-01 0.209E-01 DAV: 2 -0.135065905649E+04 -0.97721E-03 -0.11074E-02 3264 0.132E-01 0.881E-02 DAV: 3 -0.135065901149E+04 0.45003E-04 -0.23076E-04 3008 0.240E-02 193 F= -.13715687E+04 E0= -.13715687E+04 d E =-.322956E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003230 1 .order -0.003102 -0.003368 -0.002836 step: 0.6334(harm= 1.0020) dis= 0.01464 next Energy= -1371.576139 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135065832463E+04 0.73186E-03 -0.40891E+00 2816 0.263E+00 0.611E-01 DAV: 2 -0.135066682405E+04 -0.84994E-02 -0.95289E-02 3264 0.389E-01 0.263E-01 DAV: 3 -0.135066640884E+04 0.41521E-03 -0.20903E-03 3488 0.677E-02 0.155E-01 DAV: 4 -0.135066632013E+04 0.88713E-04 -0.13528E-03 3328 0.566E-02 0.544E-02 DAV: 5 -0.135066632756E+04 -0.74363E-05 -0.22712E-04 2944 0.253E-02 194 F= -.13715739E+04 E0= -.13715739E+04 d E =-.841955E-02 curvature: -3.68 expect dE=-0.478E-01 dE for cont linesearch -0.285E-03 ZBRENT: extrapolating opt : 0.7643 next Energy= -1371.574154 (dE=-0.867E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135066656509E+04 -0.24496E-03 -0.31160E-01 2944 0.728E-01 0.175E-01 DAV: 2 -0.135066724696E+04 -0.68187E-03 -0.75759E-03 3264 0.109E-01 0.718E-02 DAV: 3 -0.135066721699E+04 0.29966E-04 -0.13898E-04 2560 0.196E-02 195 F= -.13715742E+04 E0= -.13715742E+04 d E =-.871928E-02 curvature: -3.27 expect dE=-0.589E-01 dE for cont linesearch -0.279E-05 trial: gam= 0.88906 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.406E-03 (trialstep = 0.280E+00) search vector abs. value= 0.171E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135066930443E+04 -0.20575E-02 -0.13313E+00 2816 0.150E+00 0.433E-01 DAV: 2 -0.135067213448E+04 -0.28301E-02 -0.31907E-02 3264 0.225E-01 0.177E-01 DAV: 3 -0.135067196523E+04 0.16925E-03 -0.75804E-04 3488 0.424E-02 0.997E-02 DAV: 4 -0.135067194673E+04 0.18504E-04 -0.42743E-04 3168 0.312E-02 196 F= -.13715781E+04 E0= -.13715781E+04 d E =-.386778E-02 trial-energy change: -0.003868 1 .order -0.003498 -0.005134 -0.001861 step: 0.4386(harm= 0.4386) dis= 0.00978 next Energy= -1371.578228 (dE=-0.403E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135067252557E+04 -0.56034E-03 -0.43528E-01 2880 0.855E-01 0.261E-01 DAV: 2 -0.135067347188E+04 -0.94631E-03 -0.10757E-02 3328 0.130E-01 0.109E-01 DAV: 3 -0.135067340967E+04 0.62212E-04 -0.24106E-04 2976 0.257E-02 197 F= -.13715790E+04 E0= -.13715790E+04 d E =-.483537E-02 curvature: -2.05 expect dE=-0.224E-01 dE for cont linesearch -0.134E-03 ZBRENT: increasing intervall opt : 0.7566 next Energy= -1371.579047 (dE=-0.485E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135067036452E+04 0.31074E-02 -0.17233E+00 2816 0.170E+00 0.507E-01 DAV: 2 -0.135067400962E+04 -0.36451E-02 -0.41217E-02 3296 0.256E-01 0.210E-01 DAV: 3 -0.135067376940E+04 0.24023E-03 -0.96382E-04 3520 0.483E-02 0.116E-01 DAV: 4 -0.135067373729E+04 0.32109E-04 -0.54188E-04 3296 0.348E-02 198 F= -.13715784E+04 E0= -.13715784E+04 d E =-.416140E-02 curvature: -0.16 expect dE=-0.547E-02 dE for cont linesearch -0.916E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5194 next Energy= -1371.579171 (dE=-0.497E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135067185847E+04 0.19109E-02 -0.96294E-01 2816 0.127E+00 0.359E-01 DAV: 2 -0.135067398587E+04 -0.21274E-02 -0.23388E-02 3296 0.192E-01 0.143E-01 DAV: 3 -0.135067384813E+04 0.13773E-03 -0.49826E-04 3360 0.346E-02 0.840E-02 DAV: 4 -0.135067382837E+04 0.19760E-04 -0.28775E-04 2784 0.248E-02 199 F= -.13715792E+04 E0= -.13715792E+04 d E =-.500081E-02 curvature: -0.24 expect dE=-0.353E-02 dE for cont linesearch -0.690E-05 trial: gam= 0.71149 g(F)= 0.147E-01 g(S)= 0.000E+00 ort = 0.222E-02 (trialstep = 0.328E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135067642666E+04 -0.25785E-02 -0.10518E+00 2816 0.133E+00 0.400E-01 DAV: 2 -0.135067872340E+04 -0.22967E-02 -0.26126E-02 3296 0.203E-01 0.173E-01 DAV: 3 -0.135067856776E+04 0.15564E-03 -0.63046E-04 3456 0.389E-02 0.977E-02 DAV: 4 -0.135067854162E+04 0.26148E-04 -0.35672E-04 3200 0.278E-02 200 F= -.13715830E+04 E0= -.13715830E+04 d E =-.375494E-02 trial-energy change: -0.003755 1 .order -0.003739 -0.005318 -0.002159 step: 0.5515(harm= 0.5515) dis= 0.00955 next Energy= -1371.583678 (dE=-0.448E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135067938090E+04 -0.81314E-03 -0.49365E-01 2816 0.907E-01 0.293E-01 DAV: 2 -0.135068044729E+04 -0.10664E-02 -0.12467E-02 3296 0.140E-01 0.129E-01 DAV: 3 -0.135068037381E+04 0.73478E-04 -0.32178E-04 3168 0.288E-02 201 F= -.13715841E+04 E0= -.13715841E+04 d E =-.492709E-02 curvature: -1.78 expect dE=-0.246E-01 dE for cont linesearch -0.966E-04 trial: gam= 0.76984 g(F)= 0.139E-01 g(S)= 0.000E+00 ort = 0.238E-02 (trialstep = 0.372E+00) search vector abs. value= 0.795E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135068487878E+04 -0.44315E-02 -0.10249E+00 2816 0.131E+00 0.390E-01 DAV: 2 -0.135068698407E+04 -0.21053E-02 -0.24764E-02 3328 0.198E-01 0.153E-01 DAV: 3 -0.135068685717E+04 0.12690E-03 -0.67127E-04 3328 0.390E-02 0.902E-02 DAV: 4 -0.135068683923E+04 0.17945E-04 -0.36662E-04 3136 0.287E-02 202 F= -.13715888E+04 E0= -.13715888E+04 d E =-.469909E-02 trial-energy change: -0.004699 1 .order -0.004389 -0.005842 -0.002937 step: 0.7487(harm= 0.7487) dis= 0.01106 next Energy= -1371.590002 (dE=-0.587E-02) reached required accuracy - stopping structural energy minimisation