running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.382706556097E+04 0.38271E+04 -0.26580E+05 4352 0.131E+03 DAV: 2 -0.426657908022E+03 -0.42537E+04 -0.41672E+04 5184 0.338E+02 DAV: 3 -0.744328297322E+03 -0.31767E+03 -0.31641E+03 5568 0.100E+02 DAV: 4 -0.750896266927E+03 -0.65680E+01 -0.65527E+01 6016 0.140E+01 DAV: 5 -0.751268821222E+03 -0.37255E+00 -0.37245E+00 6752 0.213E+00 0.133E+02 DAV: 6 -0.673532668028E+03 0.77736E+02 -0.32187E+02 5056 0.289E+01 0.765E+01 DAV: 7 -0.673708441059E+03 -0.17577E+00 -0.21736E+01 5248 0.760E+00 0.125E+01 DAV: 8 -0.673553007138E+03 0.15543E+00 -0.13072E+00 5664 0.221E+00 0.400E+00 DAV: 9 -0.673554305049E+03 -0.12979E-02 -0.24073E-01 5216 0.109E+00 0.106E+00 DAV: 10 -0.673561713817E+03 -0.74088E-02 -0.57372E-02 5856 0.563E-01 0.537E-01 DAV: 11 -0.673564237474E+03 -0.25237E-02 -0.11889E-02 5024 0.249E-01 0.253E-01 DAV: 12 -0.673564437051E+03 -0.19958E-03 -0.40782E-03 4800 0.153E-01 1 F= -.67356444E+03 E0= -.67356444E+03 d E =-.673564E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.324E+01 g(S)= 0.351E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.359E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.672653913298E+03 0.91032E+00 -0.47242E+02 4800 0.416E+01 0.175E+01 DAV: 2 -0.672581281857E+03 0.72631E-01 -0.14912E+01 5280 0.721E+00 0.101E+01 DAV: 3 -0.672260895784E+03 0.32039E+00 -0.19148E+00 5184 0.261E+00 0.510E+00 DAV: 4 -0.672210596157E+03 0.50300E-01 -0.29793E-01 5472 0.111E+00 0.188E+00 DAV: 5 -0.672207529090E+03 0.30671E-02 -0.38360E-02 5280 0.437E-01 0.407E-01 DAV: 6 -0.672206504442E+03 0.10246E-02 -0.13243E-02 5216 0.225E-01 0.198E-01 DAV: 7 -0.672206125171E+03 0.37927E-03 -0.14419E-03 3968 0.745E-02 2 F= -.67220613E+03 E0= -.67220613E+03 d E =0.135831E+01 trial-energy change: 1.358312 1 .order 1.497629 -3.588630 6.583889 step: 0.3720(harm= 0.3528) dis= 0.02421 next Energy= -674.239045 (dE=-0.675E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674511745694E+03 -0.23052E+01 -0.18694E+02 4224 0.263E+01 0.135E+01 DAV: 2 -0.674361372905E+03 0.15037E+00 -0.63671E+00 5376 0.472E+00 0.516E+00 DAV: 3 -0.674256519745E+03 0.10485E+00 -0.60336E-01 5088 0.154E+00 0.215E+00 DAV: 4 -0.674240666041E+03 0.15854E-01 -0.11159E-01 5536 0.659E-01 0.661E-01 DAV: 5 -0.674240287320E+03 0.37872E-03 -0.95743E-03 5408 0.211E-01 3 F= -.67424029E+03 E0= -.67424029E+03 d E =-.675850E+00 curvature: -0.18 expect dE=-0.279E+00 dE for cont linesearch -0.677E-04 trial: gam= 0.45140 g(F)= 0.143E+01 g(S)= 0.149E+00 ort =-0.371E-01 (trialstep = 0.874E+00) search vector abs. value= 0.228E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675412687554E+03 -0.11720E+01 -0.13395E+02 4512 0.223E+01 0.974E+00 DAV: 2 -0.674807259201E+03 0.60543E+00 -0.42491E+00 5280 0.389E+00 0.440E+00 DAV: 3 -0.674677745561E+03 0.12951E+00 -0.56784E-01 5120 0.136E+00 0.240E+00 DAV: 4 -0.674663024893E+03 0.14721E-01 -0.99541E-02 5568 0.621E-01 0.108E+00 DAV: 5 -0.674662367419E+03 0.65747E-03 -0.15508E-02 5984 0.245E-01 0.316E-01 DAV: 6 -0.674661856178E+03 0.51124E-03 -0.37244E-03 4640 0.131E-01 4 F= -.67466186E+03 E0= -.67466186E+03 d E =-.421569E+00 trial-energy change: -0.421569 1 .order -0.437906 -1.369328 0.493515 step: 0.6336(harm= 0.6427) dis= 0.03881 next Energy= -674.730161 (dE=-0.490E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674789184565E+03 -0.12682E+00 -0.10183E+01 4480 0.616E+00 0.285E+00 DAV: 2 -0.674740363924E+03 0.48821E-01 -0.34056E-01 5216 0.109E+00 0.107E+00 DAV: 3 -0.674731241152E+03 0.91228E-02 -0.40648E-02 5088 0.369E-01 0.506E-01 DAV: 4 -0.674730318121E+03 0.92303E-03 -0.67381E-03 5568 0.157E-01 5 F= -.67473032E+03 E0= -.67473032E+03 d E =-.490031E+00 curvature: -0.47 expect dE=-0.585E+00 dE for cont linesearch -0.334E-04 trial: gam= 0.78995 g(F)= 0.123E+01 g(S)= 0.241E-01 ort =-0.128E-01 (trialstep = 0.710E+00) search vector abs. value= 0.265E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675209143776E+03 -0.47790E+00 -0.13773E+02 4224 0.225E+01 0.765E+00 DAV: 2 -0.675089577128E+03 0.11957E+00 -0.39014E+00 5216 0.358E+00 0.441E+00 DAV: 3 -0.675006642221E+03 0.82935E-01 -0.21573E-01 5312 0.947E-01 0.202E+00 DAV: 4 -0.674994941656E+03 0.11701E-01 -0.81225E-02 5632 0.530E-01 0.575E-01 DAV: 5 -0.674994560683E+03 0.38097E-03 -0.99252E-03 5376 0.220E-01 6 F= -.67499456E+03 E0= -.67499456E+03 d E =-.264243E+00 trial-energy change: -0.264243 1 .order -0.254358 -0.881077 0.372362 step: 0.5059(harm= 0.4990) dis= 0.03324 next Energy= -675.047831 (dE=-0.318E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675069007289E+03 -0.74066E-01 -0.11418E+01 4288 0.648E+00 0.207E+00 DAV: 2 -0.675055847161E+03 0.13160E-01 -0.35433E-01 5216 0.106E+00 0.137E+00 DAV: 3 -0.675049456341E+03 0.63908E-02 -0.13642E-02 5344 0.243E-01 0.817E-01 DAV: 4 -0.675047675938E+03 0.17804E-02 -0.10182E-02 5600 0.193E-01 0.203E-01 DAV: 5 -0.675047695982E+03 -0.20043E-04 -0.13871E-03 3968 0.775E-02 7 F= -.67504770E+03 E0= -.67504770E+03 d E =-.317378E+00 curvature: -0.53 expect dE=-0.192E+00 dE for cont linesearch -0.189E-06 trial: gam= 0.28156 g(F)= 0.357E+00 g(S)= 0.414E-02 ort =-0.969E-03 (trialstep = 0.669E+00) search vector abs. value= 0.571E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675128308053E+03 -0.80632E-01 -0.25102E+01 4224 0.941E+00 0.359E+00 DAV: 2 -0.675151826985E+03 -0.23519E-01 -0.79819E-01 5312 0.159E+00 0.196E+00 DAV: 3 -0.675138125898E+03 0.13701E-01 -0.35453E-02 5248 0.402E-01 0.887E-01 DAV: 4 -0.675136216896E+03 0.19090E-02 -0.13348E-02 5280 0.232E-01 0.243E-01 DAV: 5 -0.675135994618E+03 0.22228E-03 -0.21159E-03 3968 0.118E-01 8 F= -.67513599E+03 E0= -.67513599E+03 d E =-.882986E-01 trial-energy change: -0.088299 1 .order -0.087281 -0.241429 0.066867 step: 0.5240(harm= 0.5240) dis= 0.01807 next Energy= -675.142228 (dE=-0.945E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675142765348E+03 -0.65485E-02 -0.11770E+00 4480 0.203E+00 0.759E-01 DAV: 2 -0.675143663192E+03 -0.89784E-03 -0.38553E-02 5344 0.351E-01 0.455E-01 DAV: 3 -0.675143032866E+03 0.63033E-03 -0.14196E-03 3488 0.843E-02 9 F= -.67514303E+03 E0= -.67514303E+03 d E =-.953369E-01 curvature: -0.41 expect dE=-0.173E+00 dE for cont linesearch -0.160E-04 trial: gam= 1.15348 g(F)= 0.402E+00 g(S)= 0.146E-01 ort =-0.469E-02 (trialstep = 0.314E+00) search vector abs. value= 0.117E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675254727227E+03 -0.11106E+00 -0.97074E+00 4224 0.569E+00 0.142E+00 DAV: 2 -0.675260877063E+03 -0.61498E-02 -0.23293E-01 5152 0.833E-01 0.479E-01 DAV: 3 -0.675257911891E+03 0.29652E-02 -0.82176E-03 5184 0.188E-01 0.242E-01 DAV: 4 -0.675257499965E+03 0.41193E-03 -0.28729E-03 4768 0.111E-01 10 F= -.67525750E+03 E0= -.67525750E+03 d E =-.114467E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.114467 1 .order -0.113259 -0.128903 -0.097616 step: 1.2546(harm= 1.2922) dis= 0.06274 next Energy= -675.408573 (dE=-0.266E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675397165383E+03 -0.13925E+00 -0.87159E+01 4224 0.170E+01 0.419E+00 DAV: 2 -0.675455016860E+03 -0.57851E-01 -0.20420E+00 5120 0.246E+00 0.145E+00 DAV: 3 -0.675428469202E+03 0.26548E-01 -0.78986E-02 5184 0.567E-01 0.721E-01 DAV: 4 -0.675425247751E+03 0.32215E-02 -0.24631E-02 5376 0.319E-01 0.324E-01 DAV: 5 -0.675425278032E+03 -0.30280E-04 -0.35561E-03 4832 0.141E-01 11 F= -.67542528E+03 E0= -.67542528E+03 d E =-.282245E+00 curvature: -1.83 expect dE=-0.109E+01 dE for cont linesearch -0.238E-02 trial: gam= 1.33322 g(F)= 0.577E+00 g(S)= 0.183E-01 ort = 0.389E-01 (trialstep = 0.211E+00) search vector abs. value= 0.277E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675516620547E+03 -0.91373E-01 -0.11832E+01 4224 0.601E+00 0.159E+00 DAV: 2 -0.675532479214E+03 -0.15859E-01 -0.28581E-01 5152 0.904E-01 0.710E-01 DAV: 3 -0.675528984847E+03 0.34944E-02 -0.90760E-03 5248 0.201E-01 0.401E-01 DAV: 4 -0.675528198211E+03 0.78664E-03 -0.40099E-03 5184 0.134E-01 12 F= -.67552820E+03 E0= -.67552820E+03 d E =-.102920E+00 trial-energy change: -0.102920 1 .order -0.101448 -0.136623 -0.066273 step: 0.4099(harm= 0.4099) dis= 0.02718 next Energy= -675.557942 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675552638430E+03 -0.23654E-01 -0.10514E+01 4224 0.567E+00 0.151E+00 DAV: 2 -0.675566751743E+03 -0.14113E-01 -0.25740E-01 5152 0.863E-01 0.683E-01 DAV: 3 -0.675563587455E+03 0.31643E-02 -0.83515E-03 5280 0.193E-01 0.373E-01 DAV: 4 -0.675562834097E+03 0.75336E-03 -0.34476E-03 4992 0.128E-01 13 F= -.67556283E+03 E0= -.67556283E+03 d E =-.137556E+00 curvature: -0.88 expect dE=-0.188E+00 dE for cont linesearch -0.695E-04 trial: gam= 0.44456 g(F)= 0.180E+00 g(S)= 0.341E-01 ort = 0.148E-01 (trialstep = 0.251E+00) search vector abs. value= 0.775E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675609471851E+03 -0.45884E-01 -0.38438E+00 4224 0.361E+00 0.747E-01 DAV: 2 -0.675613055906E+03 -0.35841E-02 -0.89709E-02 5312 0.549E-01 0.370E-01 DAV: 3 -0.675612018817E+03 0.10371E-02 -0.39811E-03 5152 0.132E-01 0.202E-01 DAV: 4 -0.675611754411E+03 0.26441E-03 -0.10146E-03 3296 0.727E-02 14 F= -.67561175E+03 E0= -.67561175E+03 d E =-.489203E-01 trial-energy change: -0.048920 1 .order -0.048421 -0.055443 -0.041399 step: 0.9902(harm= 0.9902) dis= 0.04017 next Energy= -675.672272 (dE=-0.109E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675647863920E+03 -0.35845E-01 -0.33301E+01 4224 0.106E+01 0.219E+00 DAV: 2 -0.675678496773E+03 -0.30633E-01 -0.77992E-01 5312 0.162E+00 0.111E+00 DAV: 3 -0.675669324449E+03 0.91723E-02 -0.32276E-02 5184 0.376E-01 0.607E-01 DAV: 4 -0.675666829527E+03 0.24949E-02 -0.10677E-02 5184 0.219E-01 0.227E-01 DAV: 5 -0.675666588931E+03 0.24060E-03 -0.15706E-03 4224 0.115E-01 15 F= -.67566659E+03 E0= -.67566659E+03 d E =-.103755E+00 curvature: -1.74 expect dE=-0.633E+00 dE for cont linesearch -0.553E-03 trial: gam= 1.76183 g(F)= 0.353E+00 g(S)= 0.112E-01 ort =-0.157E-01 (trialstep = 0.114E+00) search vector abs. value= 0.272E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675700132620E+03 -0.33303E-01 -0.24299E+00 4480 0.290E+00 0.802E-01 DAV: 2 -0.675701268126E+03 -0.11355E-02 -0.59352E-02 5184 0.438E-01 0.281E-01 DAV: 3 -0.675700327035E+03 0.94109E-03 -0.28045E-03 4736 0.112E-01 16 F= -.67570033E+03 E0= -.67570033E+03 d E =-.337381E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.033738 1 .order -0.033962 -0.038351 -0.029573 step: 0.4553(harm= 0.4973) dis= 0.03805 next Energy= -675.750365 (dE=-0.838E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675749312028E+03 -0.48044E-01 -0.21801E+01 4224 0.868E+00 0.242E+00 DAV: 2 -0.675754581770E+03 -0.52697E-02 -0.52921E-01 5216 0.132E+00 0.873E-01 DAV: 3 -0.675745611640E+03 0.89701E-02 -0.29316E-02 5184 0.357E-01 0.458E-01 DAV: 4 -0.675743980917E+03 0.16307E-02 -0.70953E-03 5472 0.188E-01 0.192E-01 DAV: 5 -0.675743917457E+03 0.63461E-04 -0.10869E-03 3648 0.792E-02 17 F= -.67574392E+03 E0= -.67574392E+03 d E =-.773285E-01 curvature: -1.98 expect dE=-0.334E+00 dE for cont linesearch -0.401E-05 trial: gam= 0.26312 g(F)= 0.161E+00 g(S)= 0.813E-02 ort = 0.234E-02 (trialstep = 0.182E+00) search vector abs. value= 0.358E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675769626142E+03 -0.25645E-01 -0.10427E+00 4608 0.191E+00 0.513E-01 DAV: 2 -0.675770496005E+03 -0.86986E-03 -0.28384E-02 5344 0.311E-01 0.281E-01 DAV: 3 -0.675770145268E+03 0.35074E-03 -0.13485E-03 3680 0.778E-02 18 F= -.67577015E+03 E0= -.67577015E+03 d E =-.262278E-01 trial-energy change: -0.026228 1 .order -0.026517 -0.030866 -0.022168 step: 0.6463(harm= 0.6463) dis= 0.01624 next Energy= -675.798685 (dE=-0.548E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675792670985E+03 -0.22175E-01 -0.67105E+00 4224 0.483E+00 0.135E+00 DAV: 2 -0.675797245490E+03 -0.45745E-02 -0.18134E-01 5376 0.790E-01 0.720E-01 DAV: 3 -0.675794974883E+03 0.22706E-02 -0.98513E-03 5280 0.203E-01 0.364E-01 DAV: 4 -0.675794557489E+03 0.41739E-03 -0.35528E-03 5184 0.122E-01 19 F= -.67579456E+03 E0= -.67579456E+03 d E =-.506400E-01 curvature: -0.68 expect dE=-0.118E+00 dE for cont linesearch -0.333E-03 trial: gam= 1.12101 g(F)= 0.171E+00 g(S)= 0.265E-02 ort =-0.132E-01 (trialstep = 0.166E+00) search vector abs. value= 0.594E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675816984642E+03 -0.22010E-01 -0.12226E+00 4544 0.213E+00 0.811E-01 DAV: 2 -0.675817870301E+03 -0.88566E-03 -0.34059E-02 5216 0.335E-01 0.202E-01 DAV: 3 -0.675817477709E+03 0.39259E-03 -0.15357E-03 3808 0.803E-02 20 F= -.67581748E+03 E0= -.67581748E+03 d E =-.229202E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.022920 1 .order -0.023231 -0.026269 -0.020193 step: 0.6635(harm= 0.7171) dis= 0.02334 next Energy= -675.851340 (dE=-0.568E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675839977525E+03 -0.22107E-01 -0.10913E+01 4224 0.637E+00 0.241E+00 DAV: 2 -0.675846276693E+03 -0.62992E-02 -0.29333E-01 5248 0.983E-01 0.594E-01 DAV: 3 -0.675842864602E+03 0.34121E-02 -0.15416E-02 5184 0.239E-01 0.313E-01 DAV: 4 -0.675842406530E+03 0.45807E-03 -0.52723E-03 5376 0.153E-01 21 F= -.67584241E+03 E0= -.67584241E+03 d E =-.478490E-01 curvature: -1.33 expect dE=-0.221E+00 dE for cont linesearch -0.116E-02 trial: gam= 0.89366 g(F)= 0.162E+00 g(S)= 0.389E-02 ort =-0.227E-01 (trialstep = 0.263E+00) search vector abs. value= 0.599E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675869537278E+03 -0.26673E-01 -0.33137E+00 4224 0.340E+00 0.780E-01 DAV: 2 -0.675873422790E+03 -0.38855E-02 -0.83557E-02 5280 0.534E-01 0.470E-01 DAV: 3 -0.675872417334E+03 0.10055E-02 -0.30532E-03 5024 0.123E-01 0.271E-01 DAV: 4 -0.675872220329E+03 0.19701E-03 -0.19320E-03 4224 0.943E-02 22 F= -.67587222E+03 E0= -.67587222E+03 d E =-.298138E-01 trial-energy change: -0.029814 1 .order -0.029340 -0.038297 -0.020383 step: 0.5618(harm= 0.5618) dis= 0.01826 next Energy= -675.883342 (dE=-0.409E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675880618362E+03 -0.82010E-02 -0.42828E+00 4288 0.386E+00 0.913E-01 DAV: 2 -0.675885610204E+03 -0.49918E-02 -0.10655E-01 5312 0.599E-01 0.542E-01 DAV: 3 -0.675884267924E+03 0.13423E-02 -0.38882E-03 5184 0.137E-01 0.297E-01 DAV: 4 -0.675883988509E+03 0.27941E-03 -0.21684E-03 4288 0.100E-01 23 F= -.67588399E+03 E0= -.67588399E+03 d E =-.415820E-01 curvature: -1.16 expect dE=-0.141E+00 dE for cont linesearch -0.555E-05 trial: gam= 0.62661 g(F)= 0.114E+00 g(S)= 0.819E-02 ort =-0.170E-02 (trialstep = 0.323E+00) search vector abs. value= 0.355E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675911674725E+03 -0.27407E-01 -0.34723E+00 4352 0.346E+00 0.710E-01 DAV: 2 -0.675916842581E+03 -0.51679E-02 -0.71480E-02 5280 0.492E-01 0.354E-01 DAV: 3 -0.675915930949E+03 0.91163E-03 -0.22631E-03 4576 0.113E-01 24 F= -.67591593E+03 E0= -.67591593E+03 d E =-.319424E-01 trial-energy change: -0.031942 1 .order -0.031726 -0.038999 -0.024454 step: 0.8649(harm= 0.8649) dis= 0.02219 next Energy= -675.936271 (dE=-0.523E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675923919299E+03 -0.70767E-02 -0.97094E+00 4224 0.578E+00 0.118E+00 DAV: 2 -0.675937197719E+03 -0.13278E-01 -0.19231E-01 5312 0.814E-01 0.588E-01 DAV: 3 -0.675934616121E+03 0.25816E-02 -0.68849E-03 5280 0.192E-01 0.310E-01 DAV: 4 -0.675934128416E+03 0.48770E-03 -0.33343E-03 4992 0.123E-01 25 F= -.67593413E+03 E0= -.67593413E+03 d E =-.501399E-01 curvature: -1.27 expect dE=-0.273E+00 dE for cont linesearch -0.392E-03 trial: gam= 1.91715 g(F)= 0.212E+00 g(S)= 0.275E-02 ort =-0.105E-01 (trialstep = 0.103E+00) search vector abs. value= 0.148E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675951488855E+03 -0.16873E-01 -0.13816E+00 4608 0.218E+00 0.477E-01 DAV: 2 -0.675953383095E+03 -0.18942E-02 -0.27831E-02 5184 0.303E-01 0.190E-01 DAV: 3 -0.675953080474E+03 0.30262E-03 -0.72331E-04 3264 0.646E-02 26 F= -.67595308E+03 E0= -.67595308E+03 d E =-.189521E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.018952 1 .order -0.018889 -0.020140 -0.017638 step: 0.4137(harm= 0.8325) dis= 0.02171 next Energy= -676.015176 (dE=-0.810E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675973358722E+03 -0.19976E-01 -0.12297E+01 4224 0.652E+00 0.139E+00 DAV: 2 -0.675989640149E+03 -0.16281E-01 -0.23825E-01 5216 0.887E-01 0.562E-01 DAV: 3 -0.675987033458E+03 0.26067E-02 -0.73382E-03 5280 0.188E-01 0.305E-01 DAV: 4 -0.675986582315E+03 0.45114E-03 -0.40873E-03 4928 0.136E-01 27 F= -.67598658E+03 E0= -.67598658E+03 d E =-.524539E-01 curvature: -2.12 expect dE=-0.164E+00 dE for cont linesearch -0.214E-02 ZBRENT: extrapolating opt : 0.5047 next Energy= -675.988342 (dE=-0.542E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675988456930E+03 -0.14235E-02 -0.10700E+00 4544 0.192E+00 0.442E-01 DAV: 2 -0.675989905343E+03 -0.14484E-02 -0.21770E-02 5216 0.269E-01 0.178E-01 DAV: 3 -0.675989681615E+03 0.22373E-03 -0.61542E-04 3232 0.588E-02 28 F= -.67598968E+03 E0= -.67598968E+03 d E =-.555532E-01 curvature: -1.74 expect dE=-0.150E+00 dE for cont linesearch -0.578E-03 ZBRENT: extrapolating opt : 0.6453 next Energy= -675.991007 (dE=-0.569E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675985691296E+03 0.42140E-02 -0.25024E+00 4288 0.294E+00 0.638E-01 DAV: 2 -0.675988896829E+03 -0.32055E-02 -0.47946E-02 5280 0.398E-01 0.260E-01 DAV: 3 -0.675988365020E+03 0.53181E-03 -0.13820E-03 3488 0.858E-02 29 F= -.67598837E+03 E0= -.67598837E+03 d E =-.542366E-01 curvature: -3.99 expect dE=-0.485E+00 dE for cont linesearch -0.240E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5647 next Energy= -675.990346 (dE=-0.562E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675988833144E+03 0.63684E-04 -0.86487E-01 4288 0.173E+00 0.351E-01 DAV: 2 -0.675990234439E+03 -0.14013E-02 -0.18638E-02 5216 0.247E-01 0.139E-01 DAV: 3 -0.675990018733E+03 0.21571E-03 -0.38861E-04 2816 0.483E-02 30 F= -.67599002E+03 E0= -.67599002E+03 d E =-.558903E-01 curvature: -1.10 expect dE=-0.110E+00 dE for cont linesearch -0.701E-04 trial: gam= 0.32485 g(F)= 0.875E-01 g(S)= 0.118E-01 ort =-0.970E-02 (trialstep = 0.196E+00) search vector abs. value= 0.249E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676003366249E+03 -0.13132E-01 -0.12685E+00 4288 0.199E+00 0.467E-01 DAV: 2 -0.676005519972E+03 -0.21537E-02 -0.29599E-02 5216 0.302E-01 0.253E-01 DAV: 3 -0.676005144162E+03 0.37581E-03 -0.88584E-04 3488 0.689E-02 31 F= -.67600514E+03 E0= -.67600514E+03 d E =-.151254E-01 trial-energy change: -0.015125 1 .order -0.015375 -0.018807 -0.011942 step: 0.5361(harm= 0.5361) dis= 0.00823 next Energy= -676.015779 (dE=-0.258E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676008727669E+03 -0.32077E-02 -0.37387E+00 4224 0.341E+00 0.850E-01 DAV: 2 -0.676014264230E+03 -0.55366E-02 -0.81953E-02 5248 0.508E-01 0.457E-01 DAV: 3 -0.676013257325E+03 0.10069E-02 -0.32664E-03 5184 0.123E-01 0.218E-01 DAV: 4 -0.676013112794E+03 0.14453E-03 -0.13616E-03 4032 0.798E-02 32 F= -.67601311E+03 E0= -.67601311E+03 d E =-.230941E-01 curvature: -0.69 expect dE=-0.625E-01 dE for cont linesearch -0.486E-03 trial: gam= 1.01460 g(F)= 0.793E-01 g(S)= 0.106E-01 ort =-0.132E-01 (trialstep = 0.206E+00) search vector abs. value= 0.320E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676026144815E+03 -0.12887E-01 -0.12737E+00 4352 0.212E+00 0.657E-01 DAV: 2 -0.676027336125E+03 -0.11913E-02 -0.28839E-02 5216 0.320E-01 0.209E-01 DAV: 3 -0.676026871346E+03 0.46478E-03 -0.13169E-03 3520 0.779E-02 33 F= -.67602687E+03 E0= -.67602687E+03 d E =-.137586E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013759 1 .order -0.014004 -0.015735 -0.012272 step: 0.8224(harm= 0.9344) dis= 0.01793 next Energy= -676.048868 (dE=-0.358E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676034111429E+03 -0.67753E-02 -0.11347E+01 4224 0.634E+00 0.195E+00 DAV: 2 -0.676043392707E+03 -0.92813E-02 -0.24614E-01 5248 0.938E-01 0.637E-01 DAV: 3 -0.676039220651E+03 0.41721E-02 -0.13690E-02 5248 0.236E-01 0.340E-01 DAV: 4 -0.676038275144E+03 0.94551E-03 -0.55652E-03 5184 0.163E-01 34 F= -.67603828E+03 E0= -.67603828E+03 d E =-.251623E-01 curvature: -1.91 expect dE=-0.205E+00 dE for cont linesearch -0.267E-02 ZBRENT: interpolating opt : 0.6610 next Energy= -676.039984 (dE=-0.269E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676039069832E+03 0.15082E-03 -0.77989E-01 4416 0.167E+00 0.445E-01 DAV: 2 -0.676039889055E+03 -0.81922E-03 -0.17031E-02 5248 0.240E-01 0.158E-01 DAV: 3 -0.676039583737E+03 0.30532E-03 -0.65131E-04 3232 0.572E-02 35 F= -.67603958E+03 E0= -.67603958E+03 d E =-.264709E-01 curvature: -1.22 expect dE=-0.880E-01 dE for cont linesearch -0.223E-04 trial: gam= 0.58299 g(F)= 0.687E-01 g(S)= 0.346E-02 ort =-0.242E-02 (trialstep = 0.297E+00) search vector abs. value= 0.178E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676052121001E+03 -0.12232E-01 -0.13156E+00 4288 0.217E+00 0.712E-01 DAV: 2 -0.676053712975E+03 -0.15920E-02 -0.32445E-02 5376 0.339E-01 0.358E-01 DAV: 3 -0.676053102028E+03 0.61095E-03 -0.19033E-03 4448 0.102E-01 36 F= -.67605310E+03 E0= -.67605310E+03 d E =-.135183E-01 trial-energy change: -0.013518 1 .order -0.013355 -0.020983 -0.005727 step: 0.4080(harm= 0.4080) dis= 0.00702 next Energy= -676.054014 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676054018498E+03 -0.30552E-03 -0.17939E-01 4736 0.798E-01 0.284E-01 DAV: 2 -0.676054149814E+03 -0.13132E-03 -0.41546E-03 5248 0.124E-01 37 F= -.67605415E+03 E0= -.67605415E+03 d E =-.145661E-01 curvature: -0.51 expect dE=-0.157E-01 dE for cont linesearch -0.606E-05 trial: gam= 0.45990 g(F)= 0.292E-01 g(S)= 0.149E-02 ort = 0.145E-02 (trialstep = 0.319E+00) search vector abs. value= 0.696E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676061845435E+03 -0.78269E-02 -0.80311E-01 4288 0.163E+00 0.403E-01 DAV: 2 -0.676062660611E+03 -0.81518E-03 -0.17411E-02 5312 0.241E-01 0.240E-01 DAV: 3 -0.676062349278E+03 0.31133E-03 -0.63228E-04 3264 0.600E-02 38 F= -.67606235E+03 E0= -.67606235E+03 d E =-.819946E-02 trial-energy change: -0.008199 1 .order -0.008576 -0.009993 -0.007159 step: 1.1248(harm= 1.1248) dis= 0.01369 next Energy= -676.071770 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676065230285E+03 -0.25697E-02 -0.51188E+00 4224 0.411E+00 0.928E-01 DAV: 2 -0.676070983354E+03 -0.57531E-02 -0.11147E-01 5312 0.609E-01 0.538E-01 DAV: 3 -0.676069301693E+03 0.16817E-02 -0.42377E-03 5376 0.143E-01 0.285E-01 DAV: 4 -0.676068947159E+03 0.35453E-03 -0.22445E-03 4608 0.991E-02 39 F= -.67606895E+03 E0= -.67606895E+03 d E =-.147973E-01 curvature: -1.25 expect dE=-0.113E+00 dE for cont linesearch -0.740E-03 ZBRENT: interpolating opt : 0.9455 next Energy= -676.069523 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676069062026E+03 0.23967E-03 -0.25268E-01 4576 0.916E-01 0.198E-01 DAV: 2 -0.676069330538E+03 -0.26851E-03 -0.54002E-03 5088 0.134E-01 40 F= -.67606933E+03 E0= -.67606933E+03 d E =-.151807E-01 curvature: -0.97 expect dE=-0.629E-01 dE for cont linesearch -0.188E-05 trial: gam= 2.07932 g(F)= 0.622E-01 g(S)= 0.247E-02 ort = 0.367E-03 (trialstep = 0.842E-01) search vector abs. value= 0.367E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676074032611E+03 -0.49706E-02 -0.25786E-01 4416 0.938E-01 0.231E-01 DAV: 2 -0.676074478067E+03 -0.44546E-03 -0.60662E-03 5088 0.139E-01 41 F= -.67607448E+03 E0= -.67607448E+03 d E =-.514753E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005148 1 .order -0.005220 -0.005514 -0.004925 step: 0.3369(harm= 0.7885) dis= 0.00952 next Energy= -676.095143 (dE=-0.258E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676083794310E+03 -0.97617E-02 -0.22788E+00 4224 0.278E+00 0.680E-01 DAV: 2 -0.676086638803E+03 -0.28445E-02 -0.48066E-02 5280 0.394E-01 0.271E-01 DAV: 3 -0.676085914218E+03 0.72458E-03 -0.13756E-03 3360 0.841E-02 42 F= -.67608591E+03 E0= -.67608591E+03 d E =-.165837E-01 curvature: -1.30 expect dE=-0.358E-01 dE for cont linesearch -0.488E-02 ZBRENT: increasing intervall opt : 0.8422 next Energy= -676.093845 (dE=-0.245E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676080679652E+03 0.59592E-02 -0.90472E+00 4224 0.554E+00 0.134E+00 DAV: 2 -0.676092352993E+03 -0.11673E-01 -0.18967E-01 5280 0.785E-01 0.506E-01 DAV: 3 -0.676089982881E+03 0.23701E-02 -0.63913E-03 5312 0.168E-01 0.275E-01 DAV: 4 -0.676089401953E+03 0.58093E-03 -0.32016E-03 4768 0.125E-01 43 F= -.67608940E+03 E0= -.67608940E+03 d E =-.200714E-01 curvature: -2.12 expect dE=-0.181E+00 dE for cont linesearch -0.324E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6451 next Energy= -676.091739 (dE=-0.224E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676089497953E+03 0.48493E-03 -0.13828E+00 4224 0.217E+00 0.486E-01 DAV: 2 -0.676091509381E+03 -0.20114E-02 -0.29980E-02 5216 0.309E-01 0.195E-01 DAV: 3 -0.676091102900E+03 0.40648E-03 -0.71765E-04 3264 0.612E-02 44 F= -.67609110E+03 E0= -.67609110E+03 d E =-.217724E-01 curvature: -1.53 expect dE=-0.677E-01 dE for cont linesearch -0.144E-04 trial: gam= 0.71581 g(F)= 0.420E-01 g(S)= 0.241E-02 ort =-0.186E-02 (trialstep = 0.196E+00) search vector abs. value= 0.230E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676097614391E+03 -0.61050E-02 -0.71176E-01 4224 0.157E+00 0.355E-01 DAV: 2 -0.676098749239E+03 -0.11348E-02 -0.16709E-02 5344 0.238E-01 0.242E-01 DAV: 3 -0.676098515967E+03 0.23327E-03 -0.50664E-04 3264 0.551E-02 45 F= -.67609852E+03 E0= -.67609852E+03 d E =-.741307E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007413 1 .order -0.007460 -0.008454 -0.006466 step: 0.7856(harm= 0.8352) dis= 0.01902 next Energy= -676.109077 (dE=-0.180E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676098649984E+03 0.99255E-04 -0.62020E+00 4224 0.463E+00 0.112E+00 DAV: 2 -0.676106954710E+03 -0.83047E-02 -0.13621E-01 5376 0.683E-01 0.740E-01 DAV: 3 -0.676105028289E+03 0.19264E-02 -0.51639E-03 5344 0.164E-01 0.402E-01 DAV: 4 -0.676104655450E+03 0.37284E-03 -0.27369E-03 4736 0.109E-01 46 F= -.67610466E+03 E0= -.67610466E+03 d E =-.135525E-01 curvature: -2.22 expect dE=-0.158E+00 dE for cont linesearch -0.186E-02 ZBRENT: interpolating opt : 0.6109 next Energy= -676.105867 (dE=-0.148E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676104879189E+03 0.14910E-03 -0.54352E-01 4416 0.138E+00 0.309E-01 DAV: 2 -0.676105586869E+03 -0.70768E-03 -0.11775E-02 5344 0.202E-01 0.206E-01 DAV: 3 -0.676105395073E+03 0.19180E-03 -0.39945E-04 3264 0.487E-02 47 F= -.67610540E+03 E0= -.67610540E+03 d E =-.142922E-01 curvature: -1.45 expect dE=-0.600E-01 dE for cont linesearch -0.203E-05 trial: gam= 0.92430 g(F)= 0.411E-01 g(S)= 0.345E-03 ort = 0.567E-03 (trialstep = 0.269E+00) search vector abs. value= 0.239E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676113354032E+03 -0.77672E-02 -0.16299E+00 4224 0.236E+00 0.402E-01 DAV: 2 -0.676115717287E+03 -0.23633E-02 -0.34342E-02 5216 0.337E-01 0.193E-01 DAV: 3 -0.676115281922E+03 0.43537E-03 -0.90753E-04 3328 0.705E-02 48 F= -.67611528E+03 E0= -.67611528E+03 d E =-.988685E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009887 1 .order -0.010059 -0.011283 -0.008835 step: 1.0751(harm= 1.2390) dis= 0.02720 next Energy= -676.131400 (dE=-0.260E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676109753767E+03 0.59635E-02 -0.14431E+01 4224 0.701E+00 0.124E+00 DAV: 2 -0.676128524807E+03 -0.18771E-01 -0.28953E-01 5280 0.979E-01 0.590E-01 DAV: 3 -0.676124834628E+03 0.36902E-02 -0.93451E-03 5280 0.210E-01 0.338E-01 DAV: 4 -0.676123824153E+03 0.10105E-02 -0.52823E-03 5184 0.160E-01 0.995E-02 DAV: 5 -0.676123801384E+03 0.22770E-04 -0.68274E-04 3168 0.667E-02 49 F= -.67612380E+03 E0= -.67612380E+03 d E =-.184063E-01 curvature: -3.43 expect dE=-0.292E+00 dE for cont linesearch -0.125E-02 ZBRENT: interpolating opt : 0.8967 next Energy= -676.124634 (dE=-0.192E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676123956127E+03 -0.13197E-03 -0.70783E-01 4224 0.155E+00 0.260E-01 DAV: 2 -0.676124808541E+03 -0.85241E-03 -0.14250E-02 5184 0.220E-01 0.137E-01 DAV: 3 -0.676124616563E+03 0.19198E-03 -0.50656E-04 2752 0.504E-02 50 F= -.67612462E+03 E0= -.67612462E+03 d E =-.192215E-01 curvature: -2.28 expect dE=-0.136E+00 dE for cont linesearch -0.321E-04 trial: gam= 1.51637 g(F)= 0.579E-01 g(S)= 0.183E-02 ort =-0.183E-02 (trialstep = 0.156E+00) search vector abs. value= 0.604E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676130239382E+03 -0.54308E-02 -0.13277E+00 4224 0.210E+00 0.372E-01 DAV: 2 -0.676132569812E+03 -0.23304E-02 -0.29919E-02 5248 0.307E-01 0.209E-01 DAV: 3 -0.676132323540E+03 0.24627E-03 -0.60614E-04 3264 0.567E-02 51 F= -.67613232E+03 E0= -.67613232E+03 d E =-.770698E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007707 1 .order -0.007810 -0.008893 -0.006726 step: 0.6245(harm= 0.6407) dis= 0.02529 next Energy= -676.142865 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676123091281E+03 0.94785E-02 -0.11731E+01 4224 0.625E+00 0.115E+00 DAV: 2 -0.676141375832E+03 -0.18285E-01 -0.24961E-01 5248 0.890E-01 0.641E-01 DAV: 3 -0.676139360037E+03 0.20158E-02 -0.67588E-03 5280 0.174E-01 0.361E-01 DAV: 4 -0.676138941514E+03 0.41852E-03 -0.38067E-03 5056 0.131E-01 52 F= -.67613894E+03 E0= -.67613894E+03 d E =-.143250E-01 curvature: -3.39 expect dE=-0.167E+00 dE for cont linesearch -0.238E-02 ZBRENT: interpolating opt : 0.4730 next Energy= -676.140501 (dE=-0.159E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676137802272E+03 0.15578E-02 -0.12263E+00 4288 0.202E+00 0.342E-01 DAV: 2 -0.676139789556E+03 -0.19873E-02 -0.26452E-02 5216 0.288E-01 0.201E-01 DAV: 3 -0.676139528127E+03 0.26143E-03 -0.58410E-04 3232 0.552E-02 53 F= -.67613953E+03 E0= -.67613953E+03 d E =-.149116E-01 curvature: -2.22 expect dE=-0.595E-01 dE for cont linesearch -0.295E-04 trial: gam= 0.33744 g(F)= 0.258E-01 g(S)= 0.988E-03 ort = 0.283E-02 (trialstep = 0.219E+00) search vector abs. value= 0.975E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676144445823E+03 -0.46563E-02 -0.34656E-01 4288 0.110E+00 0.202E-01 DAV: 2 -0.676145018728E+03 -0.57291E-03 -0.83282E-03 5248 0.165E-01 54 F= -.67614502E+03 E0= -.67614502E+03 d E =-.549060E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005491 1 .order -0.005435 -0.006097 -0.004774 step: 0.8780(harm= 1.0111) dis= 0.01522 next Energy= -676.153572 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676149432200E+03 -0.49864E-02 -0.30210E+00 4224 0.323E+00 0.667E-01 DAV: 2 -0.676153281423E+03 -0.38492E-02 -0.65943E-02 5280 0.466E-01 0.358E-01 DAV: 3 -0.676152545312E+03 0.73611E-03 -0.25086E-03 4640 0.108E-01 55 F= -.67615255E+03 E0= -.67615255E+03 d E =-.130172E-01 curvature: -1.72 expect dE=-0.661E-01 dE for cont linesearch -0.857E-04 trial: gam= 1.45957 g(F)= 0.373E-01 g(S)= 0.103E-02 ort = 0.220E-02 (trialstep = 0.136E+00) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676157108643E+03 -0.38272E-02 -0.38823E-01 4544 0.115E+00 0.315E-01 DAV: 2 -0.676157504017E+03 -0.39537E-03 -0.84830E-03 5216 0.169E-01 56 F= -.67615750E+03 E0= -.67615750E+03 d E =-.495871E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004959 1 .order -0.005137 -0.005635 -0.004640 step: 0.5424(harm= 0.7682) dis= 0.01551 next Energy= -676.168504 (dE=-0.160E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676161947130E+03 -0.48385E-02 -0.35708E+00 4224 0.348E+00 0.881E-01 DAV: 2 -0.676166716813E+03 -0.47697E-02 -0.80027E-02 5248 0.502E-01 0.332E-01 DAV: 3 -0.676165746402E+03 0.97041E-03 -0.28890E-03 4960 0.111E-01 57 F= -.67616575E+03 E0= -.67616575E+03 d E =-.132011E-01 curvature: -2.04 expect dE=-0.422E-01 dE for cont linesearch -0.750E-03 ZBRENT: extrapolating opt : 0.7020 next Energy= -676.166516 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676165636073E+03 0.10807E-02 -0.53106E-01 4544 0.134E+00 0.371E-01 DAV: 2 -0.676166106572E+03 -0.47050E-03 -0.10953E-02 5312 0.193E-01 0.144E-01 DAV: 3 -0.676165990395E+03 0.11618E-03 -0.65340E-04 3264 0.531E-02 58 F= -.67616599E+03 E0= -.67616599E+03 d E =-.134451E-01 curvature: -2.09 expect dE=-0.743E-01 dE for cont linesearch -0.849E-05 trial: gam= 1.02855 g(F)= 0.342E-01 g(S)= 0.138E-02 ort =-0.101E-02 (trialstep = 0.209E+00) search vector abs. value= 0.300E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676170027325E+03 -0.39208E-02 -0.10551E+00 4288 0.182E+00 0.346E-01 DAV: 2 -0.676171885004E+03 -0.18577E-02 -0.24133E-02 5280 0.270E-01 0.189E-01 DAV: 3 -0.676171733548E+03 0.15146E-03 -0.61363E-04 3264 0.566E-02 59 F= -.67617173E+03 E0= -.67617173E+03 d E =-.574315E-02 trial-energy change: -0.005743 1 .order -0.005938 -0.007217 -0.004659 step: 0.5897(harm= 0.5897) dis= 0.02097 next Energy= -676.176170 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676169708984E+03 0.21760E-02 -0.34938E+00 4224 0.332E+00 0.628E-01 DAV: 2 -0.676175795092E+03 -0.60861E-02 -0.79590E-02 5312 0.493E-01 0.349E-01 DAV: 3 -0.676175287894E+03 0.50720E-03 -0.21559E-03 4352 0.103E-01 60 F= -.67617529E+03 E0= -.67617529E+03 d E =-.929750E-02 curvature: -2.57 expect dE=-0.972E-01 dE for cont linesearch -0.186E-04 trial: gam= 0.93859 g(F)= 0.357E-01 g(S)= 0.214E-02 ort =-0.148E-02 (trialstep = 0.285E+00) search vector abs. value= 0.300E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676181552718E+03 -0.57576E-02 -0.17671E+00 4224 0.240E+00 0.412E-01 DAV: 2 -0.676184597192E+03 -0.30445E-02 -0.36377E-02 5184 0.336E-01 0.199E-01 DAV: 3 -0.676184355906E+03 0.24129E-03 -0.69948E-04 3360 0.596E-02 61 F= -.67618436E+03 E0= -.67618436E+03 d E =-.906801E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009068 1 .order -0.009360 -0.010401 -0.008319 step: 1.1408(harm= 1.4242) dis= 0.04375 next Energy= -676.201260 (dE=-0.260E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676170213721E+03 0.14383E-01 -0.16016E+01 4224 0.724E+00 0.119E+00 DAV: 2 -0.676199286199E+03 -0.29072E-01 -0.33889E-01 5184 0.102E+00 0.548E-01 DAV: 3 -0.676197049180E+03 0.22370E-02 -0.62601E-03 5216 0.172E-01 0.328E-01 DAV: 4 -0.676196637041E+03 0.41214E-03 -0.49064E-03 5056 0.156E-01 62 F= -.67619664E+03 E0= -.67619664E+03 d E =-.213491E-01 curvature: -5.49 expect dE=-0.347E+00 dE for cont linesearch -0.513E-03 trial: gam= 1.60050 g(F)= 0.620E-01 g(S)= 0.108E-02 ort =-0.529E-02 (trialstep = 0.168E+00) search vector abs. value= 0.814E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676202314776E+03 -0.52656E-02 -0.16340E+00 4224 0.229E+00 0.427E-01 DAV: 2 -0.676205303965E+03 -0.29892E-02 -0.38229E-02 5216 0.347E-01 0.221E-01 DAV: 3 -0.676205012337E+03 0.29163E-03 -0.90021E-04 3456 0.713E-02 63 F= -.67620501E+03 E0= -.67620501E+03 d E =-.837530E-02 trial-energy change: -0.008375 1 .order -0.007835 -0.009183 -0.006486 step: 0.5721(harm= 0.5721) dis= 0.03710 next Energy= -676.212271 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676191804052E+03 0.13500E-01 -0.93131E+00 4224 0.548E+00 0.102E+00 DAV: 2 -0.676207893350E+03 -0.16089E-01 -0.20869E-01 5312 0.813E-01 0.531E-01 DAV: 3 -0.676206169993E+03 0.17234E-02 -0.56940E-03 5248 0.164E-01 0.300E-01 DAV: 4 -0.676205771558E+03 0.39844E-03 -0.26598E-03 4448 0.114E-01 64 F= -.67620577E+03 E0= -.67620577E+03 d E =-.913452E-02 curvature: -4.26 expect dE=-0.301E+00 dE for cont linesearch -0.651E-02 ZBRENT: interpolating opt : 0.3792 next Energy= -676.209173 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676205410296E+03 0.75970E-03 -0.21389E+00 4224 0.263E+00 0.459E-01 DAV: 2 -0.676209316129E+03 -0.39058E-02 -0.48805E-02 5184 0.390E-01 0.250E-01 DAV: 3 -0.676208876074E+03 0.44006E-03 -0.11014E-03 3616 0.770E-02 65 F= -.67620888E+03 E0= -.67620888E+03 d E =-.122390E-01 curvature: -2.23 expect dE=-0.557E-01 dE for cont linesearch -0.123E-04 trial: gam= 0.45045 g(F)= 0.241E-01 g(S)= 0.863E-03 ort =-0.212E-02 (trialstep = 0.210E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676211900971E+03 -0.25848E-02 -0.60879E-01 4224 0.137E+00 0.288E-01 DAV: 2 -0.676213227529E+03 -0.13266E-02 -0.15930E-02 5184 0.216E-01 0.132E-01 DAV: 3 -0.676213084983E+03 0.14255E-03 -0.30515E-04 2688 0.422E-02 66 F= -.67621308E+03 E0= -.67621308E+03 d E =-.420891E-02 trial-energy change: -0.004209 1 .order -0.004345 -0.005055 -0.003634 step: 0.7480(harm= 0.7480) dis= 0.02573 next Energy= -676.217868 (dE=-0.899E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676210190277E+03 0.30373E-02 -0.38423E+00 4224 0.342E+00 0.771E-01 DAV: 2 -0.676217452230E+03 -0.72620E-02 -0.91452E-02 5184 0.520E-01 0.366E-01 DAV: 3 -0.676216744388E+03 0.70784E-03 -0.23141E-03 4800 0.106E-01 67 F= -.67621674E+03 E0= -.67621674E+03 d E =-.786831E-02 curvature: -2.93 expect dE=-0.117E+00 dE for cont linesearch -0.149E-03 trial: gam= 1.69246 g(F)= 0.393E-01 g(S)= 0.707E-03 ort =-0.310E-02 (trialstep = 0.105E+00) search vector abs. value= 0.569E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676219696911E+03 -0.22447E-02 -0.40802E-01 4352 0.112E+00 0.211E-01 DAV: 2 -0.676220311358E+03 -0.61445E-03 -0.84640E-03 5056 0.163E-01 68 F= -.67622031E+03 E0= -.67622031E+03 d E =-.356697E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003567 1 .order -0.003482 -0.003657 -0.003307 step: 0.4208(harm= 1.0993) dis= 0.02562 next Energy= -676.235850 (dE=-0.191E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676222827230E+03 -0.31303E-02 -0.37705E+00 4224 0.342E+00 0.584E-01 DAV: 2 -0.676229289249E+03 -0.64620E-02 -0.82656E-02 5088 0.497E-01 0.312E-01 DAV: 3 -0.676228630878E+03 0.65837E-03 -0.16422E-03 4320 0.946E-02 69 F= -.67622863E+03 E0= -.67622863E+03 d E =-.118865E-01 curvature: -4.80 expect dE=-0.148E+00 dE for cont linesearch -0.434E-02 ZBRENT: increasing intervall opt : 1.0520 next Energy= -676.237391 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676210920747E+03 0.18369E-01 -0.14995E+01 4224 0.681E+00 0.113E+00 DAV: 2 -0.676236800423E+03 -0.25880E-01 -0.32987E-01 5056 0.993E-01 0.572E-01 DAV: 3 -0.676234655059E+03 0.21454E-02 -0.68866E-03 5504 0.182E-01 0.341E-01 DAV: 4 -0.676234464071E+03 0.19099E-03 -0.57366E-03 5120 0.158E-01 70 F= -.67623446E+03 E0= -.67623446E+03 d E =-.177197E-01 curvature: -9.71 expect dE=-0.699E+00 dE for cont linesearch -0.226E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8395 next Energy= -676.235686 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676231472053E+03 0.31830E-02 -0.16984E+00 4224 0.230E+00 0.343E-01 DAV: 2 -0.676234489879E+03 -0.30178E-02 -0.37288E-02 5120 0.332E-01 0.188E-01 DAV: 3 -0.676234186131E+03 0.30375E-03 -0.61694E-04 2976 0.565E-02 71 F= -.67623419E+03 E0= -.67623419E+03 d E =-.174417E-01 curvature: -5.26 expect dE=-0.272E+00 dE for cont linesearch -0.116E-03 trial: gam= 0.94404 g(F)= 0.505E-01 g(S)= 0.124E-02 ort = 0.355E-02 (trialstep = 0.252E+00) search vector abs. value= 0.565E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676238709285E+03 -0.42194E-02 -0.26100E+00 4224 0.287E+00 0.611E-01 DAV: 2 -0.676244187198E+03 -0.54779E-02 -0.64310E-02 5248 0.443E-01 0.300E-01 DAV: 3 -0.676243690528E+03 0.49667E-03 -0.13723E-03 3904 0.886E-02 72 F= -.67624369E+03 E0= -.67624369E+03 d E =-.950440E-02 trial-energy change: -0.009504 1 .order -0.009506 -0.013876 -0.005136 step: 0.4002(harm= 0.4002) dis= 0.02286 next Energy= -676.245202 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676243559638E+03 0.62756E-03 -0.86395E-01 4224 0.165E+00 0.385E-01 DAV: 2 -0.676245074179E+03 -0.15145E-02 -0.19327E-02 5312 0.246E-01 0.196E-01 DAV: 3 -0.676244958285E+03 0.11589E-03 -0.49502E-04 3264 0.516E-02 73 F= -.67624496E+03 E0= -.67624496E+03 d E =-.107722E-01 curvature: -2.05 expect dE=-0.370E-01 dE for cont linesearch -0.215E-05 trial: gam= 0.51470 g(F)= 0.170E-01 g(S)= 0.974E-03 ort =-0.769E-03 (trialstep = 0.282E+00) search vector abs. value= 0.167E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676247517935E+03 -0.24438E-02 -0.97512E-01 4224 0.173E+00 0.372E-01 DAV: 2 -0.676249148754E+03 -0.16308E-02 -0.21512E-02 5184 0.255E-01 0.181E-01 DAV: 3 -0.676248964020E+03 0.18473E-03 -0.39030E-04 3072 0.507E-02 74 F= -.67624896E+03 E0= -.67624896E+03 d E =-.400573E-02 trial-energy change: -0.004006 1 .order -0.004169 -0.004963 -0.003376 step: 0.8807(harm= 0.8807) dis= 0.02620 next Energy= -676.252717 (dE=-0.776E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676244623290E+03 0.45255E-02 -0.44260E+00 4224 0.368E+00 0.778E-01 DAV: 2 -0.676252095296E+03 -0.74720E-02 -0.98084E-02 5120 0.547E-01 0.379E-01 DAV: 3 -0.676251196937E+03 0.89836E-03 -0.19638E-03 4320 0.110E-01 75 F= -.67625120E+03 E0= -.67625120E+03 d E =-.623865E-02 curvature: -4.17 expect dE=-0.202E+00 dE for cont linesearch -0.929E-04 trial: gam= 2.51001 g(F)= 0.479E-01 g(S)= 0.409E-03 ort =-0.193E-02 (trialstep = 0.615E-01) search vector abs. value= 0.109E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676253055262E+03 -0.95997E-03 -0.29978E-01 4480 0.954E-01 0.182E-01 DAV: 2 -0.676253416972E+03 -0.36171E-03 -0.57585E-03 5088 0.134E-01 76 F= -.67625342E+03 E0= -.67625342E+03 d E =-.222003E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002220 1 .order -0.002445 -0.002674 -0.002215 step: 0.2459(harm= 0.3582) dis= 0.01859 next Energy= -676.258989 (dE=-0.779E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676254946061E+03 -0.18908E-02 -0.28395E+00 4224 0.293E+00 0.514E-01 DAV: 2 -0.676259394227E+03 -0.44482E-02 -0.58686E-02 4992 0.414E-01 0.261E-01 DAV: 3 -0.676258846435E+03 0.54779E-03 -0.96811E-04 3776 0.796E-02 77 F= -.67625885E+03 E0= -.67625885E+03 d E =-.764950E-02 curvature: -3.85 expect dE=-0.135E+00 dE for cont linesearch -0.258E-02 ZBRENT: increasing intervall opt : 0.6147 next Energy= -676.265513 (dE=-0.143E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676246251293E+03 0.13143E-01 -0.11278E+01 4224 0.584E+00 0.980E-01 DAV: 2 -0.676264218513E+03 -0.17967E-01 -0.23132E-01 4992 0.821E-01 0.473E-01 DAV: 3 -0.676262443346E+03 0.17752E-02 -0.39686E-03 5408 0.149E-01 0.272E-01 DAV: 4 -0.676262158492E+03 0.28485E-03 -0.37687E-03 5152 0.127E-01 78 F= -.67626216E+03 E0= -.67626216E+03 d E =-.109616E-01 curvature: -9.93 expect dE=-0.501E+00 dE for cont linesearch -0.235E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4773 next Energy= -676.263261 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676259864644E+03 0.25787E-02 -0.15596E+00 4224 0.218E+00 0.345E-01 DAV: 2 -0.676262403877E+03 -0.25392E-02 -0.32384E-02 4960 0.307E-01 0.175E-01 DAV: 3 -0.676262113568E+03 0.29031E-03 -0.45585E-04 3040 0.525E-02 79 F= -.67626211E+03 E0= -.67626211E+03 d E =-.109166E-01 curvature: -4.67 expect dE=-0.192E+00 dE for cont linesearch -0.290E-04 trial: gam= 0.36528 g(F)= 0.390E-01 g(S)= 0.208E-02 ort = 0.261E-02 (trialstep = 0.145E+00) search vector abs. value= 0.189E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676266005732E+03 -0.36019E-02 -0.34775E-01 4352 0.109E+00 0.374E-01 DAV: 2 -0.676266820148E+03 -0.81442E-03 -0.10333E-02 5376 0.184E-01 0.169E-01 DAV: 3 -0.676266680372E+03 0.13978E-03 -0.29696E-04 2912 0.443E-02 80 F= -.67626668E+03 E0= -.67626668E+03 d E =-.456680E-02 trial-energy change: -0.004567 1 .order -0.004665 -0.006086 -0.003243 step: 0.3096(harm= 0.3096) dis= 0.00917 next Energy= -676.268628 (dE=-0.651E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676267559288E+03 -0.73914E-03 -0.43071E-01 4544 0.121E+00 0.433E-01 DAV: 2 -0.676268416703E+03 -0.85741E-03 -0.11843E-02 5344 0.197E-01 0.205E-01 DAV: 3 -0.676268248799E+03 0.16790E-03 -0.34614E-04 3264 0.480E-02 81 F= -.67626825E+03 E0= -.67626825E+03 d E =-.613523E-02 curvature: -0.69 expect dE=-0.100E-01 dE for cont linesearch -0.248E-05 trial: gam= 0.41923 g(F)= 0.138E-01 g(S)= 0.658E-03 ort =-0.820E-03 (trialstep = 0.178E+00) search vector abs. value= 0.469E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676270174044E+03 -0.17573E-02 -0.11651E-01 4608 0.640E-01 0.218E-01 DAV: 2 -0.676270364770E+03 -0.19073E-03 -0.29144E-03 4832 0.101E-01 82 F= -.67627036E+03 E0= -.67627036E+03 d E =-.211597E-02 trial-energy change: -0.002116 1 .order -0.002179 -0.002506 -0.001852 step: 0.6806(harm= 0.6806) dis= 0.00980 next Energy= -676.273050 (dE=-0.480E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676271397080E+03 -0.12230E-02 -0.94656E-01 4224 0.182E+00 0.616E-01 DAV: 2 -0.676272992248E+03 -0.15952E-02 -0.23908E-02 5248 0.284E-01 0.335E-01 DAV: 3 -0.676272646587E+03 0.34566E-03 -0.85312E-04 3424 0.712E-02 83 F= -.67627265E+03 E0= -.67627265E+03 d E =-.439779E-02 curvature: -1.13 expect dE=-0.233E-01 dE for cont linesearch -0.277E-05 trial: gam= 1.31121 g(F)= 0.201E-01 g(S)= 0.512E-03 ort =-0.339E-03 (trialstep = 0.130E+00) search vector abs. value= 0.100E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676274787889E+03 -0.17956E-02 -0.13125E-01 4608 0.677E-01 0.184E-01 DAV: 2 -0.676274985900E+03 -0.19801E-03 -0.30829E-03 4448 0.103E-01 84 F= -.67627499E+03 E0= -.67627499E+03 d E =-.233931E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002339 1 .order -0.002371 -0.002621 -0.002121 step: 0.5202(harm= 0.6821) dis= 0.01066 next Energy= -676.279519 (dE=-0.687E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676277474873E+03 -0.26870E-02 -0.12043E+00 4224 0.205E+00 0.556E-01 DAV: 2 -0.676279518183E+03 -0.20433E-02 -0.29257E-02 5024 0.310E-01 0.207E-01 DAV: 3 -0.676279154884E+03 0.36330E-03 -0.75103E-04 3744 0.669E-02 85 F= -.67627915E+03 E0= -.67627915E+03 d E =-.650830E-02 curvature: -1.55 expect dE=-0.279E-01 dE for cont linesearch -0.580E-03 ZBRENT: increasing intervall opt : 1.3005 next Energy= -676.275987 (dE=-0.334E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676267451832E+03 0.12066E-01 -0.47955E+00 4224 0.409E+00 0.108E+00 DAV: 2 -0.676275825191E+03 -0.83734E-02 -0.11648E-01 5024 0.618E-01 0.389E-01 DAV: 3 -0.676274583260E+03 0.12419E-02 -0.32777E-03 5408 0.131E-01 0.198E-01 DAV: 4 -0.676274292066E+03 0.29119E-03 -0.12550E-03 3616 0.809E-02 86 F= -.67627429E+03 E0= -.67627429E+03 d E =-.164548E-02 curvature: 8.48 expect dE= 0.947E+00 dE for cont linesearch 0.261E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7218 next Energy= -676.279772 (dE=-0.713E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676275554511E+03 -0.97125E-03 -0.26662E+00 4288 0.305E+00 0.793E-01 DAV: 2 -0.676280399065E+03 -0.48446E-02 -0.66261E-02 4992 0.466E-01 0.275E-01 DAV: 3 -0.676279672640E+03 0.72642E-03 -0.15457E-03 4128 0.944E-02 87 F= -.67627967E+03 E0= -.67627967E+03 d E =-.702605E-02 curvature: -0.20 expect dE=-0.744E-02 dE for cont linesearch -0.105E-04 trial: gam= 1.78777 g(F)= 0.346E-01 g(S)= 0.248E-02 ort =-0.229E-02 (trialstep = 0.713E-01) search vector abs. value= 0.350E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676281384682E+03 -0.98562E-03 -0.14966E-01 4352 0.729E-01 0.141E-01 DAV: 2 -0.676281722751E+03 -0.33807E-03 -0.40774E-03 4640 0.119E-01 88 F= -.67628172E+03 E0= -.67628172E+03 d E =-.205011E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002050 1 .order -0.002135 -0.002352 -0.001919 step: 0.2852(harm= 0.3873) dis= 0.01061 next Energy= -676.286059 (dE=-0.639E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676284035041E+03 -0.26504E-02 -0.12650E+00 4288 0.211E+00 0.466E-01 DAV: 2 -0.676286138006E+03 -0.21030E-02 -0.29064E-02 5024 0.316E-01 0.252E-01 DAV: 3 -0.676285805068E+03 0.33294E-03 -0.77924E-04 3808 0.693E-02 89 F= -.67628581E+03 E0= -.67628581E+03 d E =-.613243E-02 curvature: -1.84 expect dE=-0.279E-01 dE for cont linesearch -0.786E-03 ZBRENT: increasing intervall opt : 0.7130 next Energy= -676.284752 (dE=-0.508E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676275454489E+03 0.10684E-01 -0.50192E+00 4224 0.420E+00 0.893E-01 DAV: 2 -0.676284153146E+03 -0.86987E-02 -0.11629E-01 5024 0.630E-01 0.461E-01 DAV: 3 -0.676283151693E+03 0.10015E-02 -0.32930E-03 5568 0.130E-01 0.266E-01 DAV: 4 -0.676282766085E+03 0.38561E-03 -0.16799E-03 3840 0.102E-01 90 F= -.67628277E+03 E0= -.67628277E+03 d E =-.309344E-02 curvature: 2.46 expect dE= 0.171E+00 dE for cont linesearch 0.432E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4266 next Energy= -676.286669 (dE=-0.700E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676282793128E+03 0.35857E-03 -0.22747E+00 4288 0.283E+00 0.595E-01 DAV: 2 -0.676286926609E+03 -0.41335E-02 -0.53388E-02 4992 0.427E-01 0.306E-01 DAV: 3 -0.676286449219E+03 0.47739E-03 -0.13298E-03 4128 0.868E-02 91 F= -.67628645E+03 E0= -.67628645E+03 d E =-.677658E-02 curvature: -0.49 expect dE=-0.126E-01 dE for cont linesearch -0.113E-04 trial: gam= 0.61511 g(F)= 0.246E-01 g(S)= 0.899E-03 ort =-0.284E-02 (trialstep = 0.142E+00) search vector abs. value= 0.154E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676288626534E+03 -0.16999E-02 -0.23640E-01 4352 0.907E-01 0.206E-01 DAV: 2 -0.676289234181E+03 -0.60765E-03 -0.70096E-03 4992 0.152E-01 92 F= -.67628923E+03 E0= -.67628923E+03 d E =-.278496E-02 trial-energy change: -0.002785 1 .order -0.002827 -0.003379 -0.002274 step: 0.4353(harm= 0.4353) dis= 0.00966 next Energy= -676.291616 (dE=-0.517E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676290427532E+03 -0.18010E-02 -0.94796E-01 4288 0.181E+00 0.447E-01 DAV: 2 -0.676292302177E+03 -0.18746E-02 -0.23695E-02 5024 0.281E-01 0.195E-01 DAV: 3 -0.676292100625E+03 0.20155E-03 -0.60286E-04 3584 0.580E-02 93 F= -.67629210E+03 E0= -.67629210E+03 d E =-.565141E-02 curvature: -1.41 expect dE=-0.243E-01 dE for cont linesearch -0.143E-03 ZBRENT: extrapolating opt : 0.5315 next Energy= -676.292290 (dE=-0.584E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676292024219E+03 0.27796E-03 -0.98037E-02 4544 0.580E-01 0.147E-01 DAV: 2 -0.676292183174E+03 -0.15895E-03 -0.23352E-03 4608 0.911E-02 94 F= -.67629218E+03 E0= -.67629218E+03 d E =-.573395E-02 curvature: -1.88 expect dE=-0.506E-01 dE for cont linesearch -0.200E-04 trial: gam= 1.10351 g(F)= 0.263E-01 g(S)= 0.645E-03 ort =-0.128E-02 (trialstep = 0.160E+00) search vector abs. value= 0.212E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676295077369E+03 -0.30531E-02 -0.42807E-01 4352 0.122E+00 0.233E-01 DAV: 2 -0.676295870186E+03 -0.79282E-03 -0.99063E-03 5024 0.180E-01 95 F= -.67629587E+03 E0= -.67629587E+03 d E =-.368701E-02 trial-energy change: -0.003687 1 .order -0.003519 -0.004087 -0.002951 step: 0.5765(harm= 0.5765) dis= 0.01361 next Energy= -676.299534 (dE=-0.735E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676295690009E+03 -0.61264E-03 -0.28882E+00 4224 0.317E+00 0.634E-01 DAV: 2 -0.676300781774E+03 -0.50918E-02 -0.65995E-02 5056 0.467E-01 0.299E-01 DAV: 3 -0.676300348585E+03 0.43319E-03 -0.17875E-03 4544 0.903E-02 96 F= -.67630035E+03 E0= -.67630035E+03 d E =-.816541E-02 curvature: -2.40 expect dE=-0.301E-01 dE for cont linesearch -0.118E-03 ZBRENT: extrapolating opt : 0.6651 next Energy= -676.300492 (dE=-0.831E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676300217439E+03 0.56434E-03 -0.12174E-01 4608 0.649E-01 0.154E-01 DAV: 2 -0.676300332386E+03 -0.11495E-03 -0.22723E-03 4352 0.951E-02 97 F= -.67630033E+03 E0= -.67630033E+03 d E =-.814921E-02 curvature: -2.91 expect dE=-0.504E-01 dE for cont linesearch -0.356E-04 trial: gam= 0.73736 g(F)= 0.163E-01 g(S)= 0.107E-02 ort =-0.161E-02 (trialstep = 0.261E+00) search vector abs. value= 0.130E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676302390032E+03 -0.21726E-02 -0.73802E-01 4352 0.162E+00 0.362E-01 DAV: 2 -0.676303669683E+03 -0.12797E-02 -0.17568E-02 4992 0.240E-01 0.138E-01 DAV: 3 -0.676303534974E+03 0.13471E-03 -0.42180E-04 3264 0.495E-02 98 F= -.67630353E+03 E0= -.67630353E+03 d E =-.320259E-02 trial-energy change: -0.003203 1 .order -0.003214 -0.004221 -0.002207 step: 0.5474(harm= 0.5474) dis= 0.00951 next Energy= -676.304755 (dE=-0.442E-02) reached required accuracy - stopping structural energy minimisation