running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.605503218081E+04 0.60550E+04 -0.27479E+05 1408 0.163E+03 DAV: 2 0.254708758024E+03 -0.58003E+04 -0.56352E+04 1920 0.359E+02 DAV: 3 -0.722038181166E+03 -0.97675E+03 -0.97330E+03 1728 0.148E+02 DAV: 4 -0.748864070713E+03 -0.26826E+02 -0.26734E+02 1856 0.280E+01 DAV: 5 -0.750002109759E+03 -0.11380E+01 -0.11375E+01 2368 0.412E+00 0.125E+02 DAV: 6 -0.671956607772E+03 0.78046E+02 -0.35253E+02 1728 0.292E+01 0.740E+01 DAV: 7 -0.671457715167E+03 0.49889E+00 -0.20455E+01 1696 0.766E+00 0.125E+01 DAV: 8 -0.671277022739E+03 0.18069E+00 -0.11388E+00 1952 0.209E+00 0.398E+00 DAV: 9 -0.671226266514E+03 0.50756E-01 -0.25544E-01 1728 0.114E+00 0.121E+00 DAV: 10 -0.671204857872E+03 0.21409E-01 -0.59331E-02 1792 0.657E-01 0.522E-01 DAV: 11 -0.671195776608E+03 0.90813E-02 -0.20193E-02 1792 0.346E-01 0.295E-01 DAV: 12 -0.671190205955E+03 0.55707E-02 -0.74962E-03 1696 0.247E-01 0.132E-01 DAV: 13 -0.671189062849E+03 0.11431E-02 -0.50072E-03 1760 0.218E-01 0.946E-02 DAV: 14 -0.671191732124E+03 -0.26693E-02 -0.40715E-03 1696 0.182E-01 0.559E-02 DAV: 15 -0.671194574320E+03 -0.28422E-02 -0.15854E-03 1664 0.935E-02 0.486E-02 DAV: 16 -0.671195563710E+03 -0.98939E-03 -0.23360E-04 1664 0.301E-02 0.320E-02 DAV: 17 -0.671196388904E+03 -0.82519E-03 -0.77989E-05 1568 0.169E-02 0.152E-02 DAV: 18 -0.671197038780E+03 -0.64988E-03 -0.41931E-05 1472 0.125E-02 0.916E-03 DAV: 19 -0.671197457341E+03 -0.41856E-03 -0.27337E-05 1472 0.935E-03 0.607E-03 DAV: 20 -0.671197741625E+03 -0.28428E-03 -0.82357E-06 1280 0.607E-03 0.448E-03 DAV: 21 -0.671198075266E+03 -0.33364E-03 -0.12661E-05 1472 0.527E-03 0.288E-03 DAV: 22 -0.671198203329E+03 -0.12806E-03 -0.15726E-06 1184 0.292E-03 0.180E-03 DAV: 23 -0.671198324443E+03 -0.12111E-03 -0.20401E-06 1152 0.218E-03 0.134E-03 DAV: 24 -0.671198379996E+03 -0.55553E-04 -0.53534E-07 1152 0.145E-03 0.680E-04 DAV: 25 -0.671198413763E+03 -0.33767E-04 -0.99490E-08 1152 0.127E-03 0.510E-04 DAV: 26 -0.671198421395E+03 -0.76322E-05 0.54260E-07 1184 0.687E-04 1 F= -.68074911E+03 E0= -.68074911E+03 d E =-.680749E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.339E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.339E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671195752261E+03 0.26615E-02 -0.72965E-01 1536 0.163E+00 0.586E-01 DAV: 2 -0.671197434742E+03 -0.16825E-02 -0.21912E-02 1696 0.263E-01 0.237E-01 DAV: 3 -0.671197137362E+03 0.29738E-03 -0.84687E-04 1696 0.634E-02 0.116E-01 DAV: 4 -0.671197073788E+03 0.63574E-04 -0.39195E-04 1664 0.426E-02 0.359E-02 DAV: 5 -0.671197069835E+03 0.39536E-05 -0.80903E-05 1856 0.203E-02 2 F= -.68074844E+03 E0= -.68074844E+03 d E =0.668996E-03 trial-energy change: 0.000669 1 .order 0.000634 -0.003395 0.004664 step: 0.4213(harm= 0.4213) dis= 0.00095 next Energy= -680.749828 (dE=-0.715E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671198391215E+03 -0.13174E-02 -0.24421E-01 1536 0.945E-01 0.337E-01 DAV: 2 -0.671198951322E+03 -0.56011E-03 -0.72712E-03 1728 0.152E-01 0.137E-01 DAV: 3 -0.671198858985E+03 0.92337E-04 -0.29438E-04 1664 0.371E-02 0.654E-02 DAV: 4 -0.671198847197E+03 0.11787E-04 -0.13099E-04 1664 0.239E-02 0.202E-02 DAV: 5 -0.671198848008E+03 -0.81085E-06 -0.23769E-05 1664 0.110E-02 3 F= -.68074983E+03 E0= -.68074983E+03 d E =-.714448E-03 curvature: -0.21 expect dE=-0.544E-03 dE for cont linesearch -0.802E-07 trial: gam= 0.77175 g(F)= 0.258E-02 g(S)= 0.000E+00 ort =-0.359E-04 (trialstep = 0.660E+00) search vector abs. value= 0.455E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671199215093E+03 -0.36790E-03 -0.37567E-01 1568 0.117E+00 0.239E-01 DAV: 2 -0.671199876225E+03 -0.66113E-03 -0.88583E-03 1728 0.169E-01 0.117E-01 DAV: 3 -0.671199797310E+03 0.78915E-04 -0.29676E-04 1696 0.357E-02 0.623E-02 DAV: 4 -0.671199780541E+03 0.16769E-04 -0.19647E-04 1696 0.280E-02 0.224E-02 DAV: 5 -0.671199777523E+03 0.30177E-05 -0.31796E-05 1664 0.140E-02 4 F= -.68075088E+03 E0= -.68075088E+03 d E =-.105620E-02 trial-energy change: -0.001056 1 .order -0.001069 -0.001686 -0.000451 step: 0.9008(harm= 0.9008) dis= 0.00236 next Energy= -680.750979 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671199722790E+03 0.57751E-04 -0.50016E-02 1600 0.426E-01 0.891E-02 DAV: 2 -0.671199814055E+03 -0.91266E-04 -0.12021E-03 1696 0.620E-02 0.426E-02 DAV: 3 -0.671199803623E+03 0.10432E-04 -0.36762E-05 1664 0.133E-02 0.229E-02 DAV: 4 -0.671199802245E+03 0.13784E-05 -0.26359E-05 1600 0.106E-02 5 F= -.68075095E+03 E0= -.68075095E+03 d E =-.112671E-02 curvature: -0.80 expect dE=-0.318E-02 dE for cont linesearch -0.337E-05 trial: gam= 1.54642 g(F)= 0.397E-02 g(S)= 0.000E+00 ort =-0.138E-03 (trialstep = 0.223E+00) search vector abs. value= 0.144E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671200194474E+03 -0.39085E-03 -0.12870E-01 1536 0.682E-01 0.133E-01 DAV: 2 -0.671200458614E+03 -0.26414E-03 -0.31825E-03 1696 0.997E-02 0.563E-02 DAV: 3 -0.671200434225E+03 0.24390E-04 -0.85713E-05 1728 0.210E-02 0.303E-02 DAV: 4 -0.671200430152E+03 0.40728E-05 -0.62724E-05 1664 0.170E-02 6 F= -.68075164E+03 E0= -.68075164E+03 d E =-.683313E-03 trial-energy change: -0.000683 1 .order -0.000635 -0.000838 -0.000433 step: 0.3384(harm= 0.4615) dis= 0.00160 next Energy= -680.751755 (dE=-0.801E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671200545004E+03 -0.11078E-03 -0.34335E-02 1568 0.352E-01 0.723E-02 DAV: 2 -0.671200614778E+03 -0.69774E-04 -0.87676E-04 1664 0.522E-02 0.320E-02 DAV: 3 -0.671200607333E+03 0.74454E-05 -0.24460E-05 1664 0.119E-02 7 F= -.68075184E+03 E0= -.68075184E+03 d E =-.888799E-03 curvature: -0.65 expect dE=-0.125E-02 dE for cont linesearch -0.848E-04 ZBRENT: increasing intervall opt : 0.5684 next Energy= -680.752029 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671200432418E+03 0.18236E-03 -0.13517E-01 1536 0.699E-01 0.140E-01 DAV: 2 -0.671200692695E+03 -0.26028E-03 -0.32337E-03 1664 0.101E-01 0.602E-02 DAV: 3 -0.671200668051E+03 0.24644E-04 -0.94895E-05 1728 0.212E-02 0.320E-02 DAV: 4 -0.671200662376E+03 0.56755E-05 -0.59421E-05 1664 0.172E-02 8 F= -.68075195E+03 E0= -.68075195E+03 d E =-.100003E-02 curvature: -1.42 expect dE=-0.557E-02 dE for cont linesearch -0.398E-04 trial: gam= 1.05828 g(F)= 0.391E-02 g(S)= 0.000E+00 ort =-0.635E-03 (trialstep = 0.225E+00) search vector abs. value= 0.187E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671200922845E+03 -0.25479E-03 -0.17140E-01 1472 0.790E-01 0.132E-01 DAV: 2 -0.671201277080E+03 -0.35423E-03 -0.42582E-03 1632 0.117E-01 0.789E-02 DAV: 3 -0.671201250337E+03 0.26743E-04 -0.10880E-04 1792 0.228E-02 0.475E-02 DAV: 4 -0.671201245036E+03 0.53013E-05 -0.10186E-04 1664 0.212E-02 0.165E-02 DAV: 5 -0.671201243779E+03 0.12571E-05 -0.18947E-05 1536 0.104E-02 9 F= -.68075261E+03 E0= -.68075261E+03 d E =-.653780E-03 trial-energy change: -0.000654 1 .order -0.000625 -0.000730 -0.000520 step: 0.7835(harm= 0.7835) dis= 0.00353 next Energy= -680.753224 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671199501018E+03 0.17440E-02 -0.10496E+00 1408 0.195E+00 0.328E-01 DAV: 2 -0.671201678086E+03 -0.21771E-02 -0.25703E-02 1632 0.287E-01 0.192E-01 DAV: 3 -0.671201512305E+03 0.16578E-03 -0.64426E-04 1824 0.548E-02 0.114E-01 DAV: 4 -0.671201468066E+03 0.44239E-04 -0.57589E-04 1664 0.497E-02 0.399E-02 DAV: 5 -0.671201459123E+03 0.89422E-05 -0.11315E-04 1856 0.241E-02 0.185E-02 DAV: 6 -0.671201460606E+03 -0.14824E-05 -0.24109E-05 1600 0.898E-03 10 F= -.68075300E+03 E0= -.68075300E+03 d E =-.104494E-02 curvature: -2.26 expect dE=-0.121E-01 dE for cont linesearch -0.113E-03 ZBRENT: interpolating opt : 0.6190 next Energy= -680.753078 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671201412575E+03 0.46549E-04 -0.90805E-02 1472 0.575E-01 0.941E-02 DAV: 2 -0.671201596989E+03 -0.18441E-03 -0.22068E-03 1664 0.842E-02 0.576E-02 DAV: 3 -0.671201583294E+03 0.13695E-04 -0.54954E-05 1760 0.161E-02 0.347E-02 DAV: 4 -0.671201582634E+03 0.65951E-06 -0.49894E-05 1664 0.145E-02 11 F= -.68075307E+03 E0= -.68075307E+03 d E =-.111634E-02 curvature: -1.60 expect dE=-0.550E-02 dE for cont linesearch -0.106E-04 trial: gam= 0.67364 g(F)= 0.345E-02 g(S)= 0.000E+00 ort = 0.353E-03 (trialstep = 0.304E+00) search vector abs. value= 0.124E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671201866430E+03 -0.28314E-03 -0.20794E-01 1472 0.871E-01 0.161E-01 DAV: 2 -0.671202301226E+03 -0.43480E-03 -0.50744E-03 1632 0.127E-01 0.578E-02 DAV: 3 -0.671202269797E+03 0.31429E-04 -0.12866E-04 1728 0.246E-02 0.333E-02 DAV: 4 -0.671202263261E+03 0.65359E-05 -0.85203E-05 1664 0.194E-02 12 F= -.68075392E+03 E0= -.68075392E+03 d E =-.851284E-03 trial-energy change: -0.000851 1 .order -0.000831 -0.001120 -0.000541 step: 0.5880(harm= 0.5880) dis= 0.00239 next Energy= -680.754154 (dE=-0.108E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202177256E+03 0.92542E-04 -0.18251E-01 1536 0.814E-01 0.154E-01 DAV: 2 -0.671202554135E+03 -0.37688E-03 -0.45601E-03 1632 0.121E-01 0.571E-02 DAV: 3 -0.671202523204E+03 0.30930E-04 -0.12522E-04 1760 0.251E-02 0.328E-02 DAV: 4 -0.671202518363E+03 0.48418E-05 -0.94169E-05 1696 0.200E-02 13 F= -.68075434E+03 E0= -.68075434E+03 d E =-.126546E-02 curvature: -0.99 expect dE=-0.230E-02 dE for cont linesearch -0.188E-04 ZBRENT: extrapolating opt : 0.6943 next Energy= -680.754362 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202472484E+03 0.50720E-04 -0.25765E-02 1568 0.305E-01 0.607E-02 DAV: 2 -0.671202525212E+03 -0.52727E-04 -0.66966E-04 1600 0.461E-02 0.235E-02 DAV: 3 -0.671202520213E+03 0.49982E-05 -0.19510E-05 1664 0.106E-02 14 F= -.68075440E+03 E0= -.68075440E+03 d E =-.132676E-02 curvature: -1.36 expect dE=-0.416E-02 dE for cont linesearch -0.119E-04 trial: gam= 0.86160 g(F)= 0.306E-02 g(S)= 0.000E+00 ort = 0.329E-03 (trialstep = 0.369E+00) search vector abs. value= 0.128E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202412943E+03 0.11227E-03 -0.28587E-01 1408 0.101E+00 0.187E-01 DAV: 2 -0.671202996980E+03 -0.58404E-03 -0.70774E-03 1632 0.151E-01 0.967E-02 DAV: 3 -0.671202953447E+03 0.43533E-04 -0.19777E-04 1760 0.300E-02 0.567E-02 DAV: 4 -0.671202944271E+03 0.91754E-05 -0.14890E-04 1664 0.254E-02 0.207E-02 DAV: 5 -0.671202942856E+03 0.14149E-05 -0.27014E-05 1696 0.121E-02 15 F= -.68075530E+03 E0= -.68075530E+03 d E =-.900893E-03 trial-energy change: -0.000901 1 .order -0.000904 -0.001234 -0.000573 step: 0.6901(harm= 0.6901) dis= 0.00284 next Energy= -680.755550 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202340075E+03 0.60420E-03 -0.21575E-01 1408 0.878E-01 0.163E-01 DAV: 2 -0.671202798405E+03 -0.45833E-03 -0.54564E-03 1664 0.132E-01 0.830E-02 DAV: 3 -0.671202762900E+03 0.35505E-04 -0.14188E-04 1792 0.264E-02 0.483E-02 DAV: 4 -0.671202756542E+03 0.63582E-05 -0.11621E-04 1664 0.222E-02 0.182E-02 DAV: 5 -0.671202755253E+03 0.12893E-05 -0.21277E-05 1632 0.110E-02 16 F= -.68075553E+03 E0= -.68075553E+03 d E =-.112890E-02 curvature: -1.33 expect dE=-0.418E-02 dE for cont linesearch -0.120E-06 trial: gam= 1.22733 g(F)= 0.315E-02 g(S)= 0.000E+00 ort =-0.340E-04 (trialstep = 0.248E+00) search vector abs. value= 0.224E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202652544E+03 0.10400E-03 -0.21358E-01 1408 0.867E-01 0.131E-01 DAV: 2 -0.671203118254E+03 -0.46571E-03 -0.52671E-03 1600 0.128E-01 0.589E-02 DAV: 3 -0.671203092682E+03 0.25572E-04 -0.12363E-04 1728 0.245E-02 0.349E-02 DAV: 4 -0.671203088602E+03 0.40803E-05 -0.95544E-05 1664 0.204E-02 17 F= -.68075616E+03 E0= -.68075616E+03 d E =-.630206E-03 trial-energy change: -0.000630 1 .order -0.000582 -0.000773 -0.000390 step: 0.3673(harm= 0.5013) dis= 0.00214 next Energy= -680.756255 (dE=-0.729E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203055482E+03 0.37200E-04 -0.49476E-02 1472 0.417E-01 0.667E-02 DAV: 2 -0.671203161331E+03 -0.10585E-03 -0.12625E-03 1600 0.626E-02 0.324E-02 DAV: 3 -0.671203154200E+03 0.71308E-05 -0.33450E-05 1664 0.134E-02 18 F= -.68075636E+03 E0= -.68075636E+03 d E =-.838081E-03 curvature: -1.30 expect dE=-0.299E-02 dE for cont linesearch -0.119E-03 ZBRENT: increasing intervall opt : 0.6052 next Energy= -680.756673 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202726039E+03 0.43529E-03 -0.19488E-01 1408 0.828E-01 0.126E-01 DAV: 2 -0.671203125360E+03 -0.39932E-03 -0.46524E-03 1568 0.121E-01 0.587E-02 DAV: 3 -0.671203104309E+03 0.21051E-04 -0.12260E-04 1792 0.233E-02 0.349E-02 DAV: 4 -0.671203099625E+03 0.46839E-05 -0.81255E-05 1664 0.194E-02 19 F= -.68075659E+03 E0= -.68075659E+03 d E =-.106834E-02 curvature: -3.36 expect dE=-0.122E-01 dE for cont linesearch -0.353E-06 trial: gam= 0.82921 g(F)= 0.363E-02 g(S)= 0.000E+00 ort = 0.485E-04 (trialstep = 0.320E+00) search vector abs. value= 0.191E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203247541E+03 -0.14323E-03 -0.29587E-01 1408 0.102E+00 0.193E-01 DAV: 2 -0.671203901421E+03 -0.65388E-03 -0.77315E-03 1600 0.156E-01 0.996E-02 DAV: 3 -0.671203854838E+03 0.46583E-04 -0.22043E-04 1792 0.325E-02 0.569E-02 DAV: 4 -0.671203847803E+03 0.70348E-05 -0.18274E-04 1664 0.279E-02 0.225E-02 DAV: 5 -0.671203845222E+03 0.25811E-05 -0.32682E-05 1696 0.131E-02 20 F= -.68075756E+03 E0= -.68075756E+03 d E =-.970134E-03 trial-energy change: -0.000970 1 .order -0.000920 -0.001175 -0.000664 step: 0.5293(harm= 0.7353) dis= 0.00283 next Energy= -680.757796 (dE=-0.120E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203735774E+03 0.11203E-03 -0.12657E-01 1408 0.668E-01 0.128E-01 DAV: 2 -0.671204020168E+03 -0.28439E-03 -0.33037E-03 1600 0.102E-01 0.648E-02 DAV: 3 -0.671204000728E+03 0.19440E-04 -0.88762E-05 1792 0.209E-02 0.366E-02 DAV: 4 -0.671203998620E+03 0.21077E-05 -0.72995E-05 1664 0.177E-02 21 F= -.68075787E+03 E0= -.68075787E+03 d E =-.127084E-02 curvature: -1.44 expect dE=-0.366E-02 dE for cont linesearch -0.164E-04 trial: gam= 0.68032 g(F)= 0.254E-02 g(S)= 0.000E+00 ort = 0.467E-03 (trialstep = 0.362E+00) search vector abs. value= 0.120E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203987047E+03 0.13681E-04 -0.22602E-01 1408 0.902E-01 0.196E-01 DAV: 2 -0.671204477872E+03 -0.49082E-03 -0.61112E-03 1600 0.141E-01 0.860E-02 DAV: 3 -0.671204440324E+03 0.37548E-04 -0.19917E-04 1792 0.303E-02 0.474E-02 DAV: 4 -0.671204435351E+03 0.49724E-05 -0.14539E-04 1664 0.244E-02 0.200E-02 DAV: 5 -0.671204433282E+03 0.20695E-05 -0.23159E-05 1600 0.116E-02 22 F= -.68075867E+03 E0= -.68075867E+03 d E =-.809649E-03 trial-energy change: -0.000810 1 .order -0.000775 -0.001032 -0.000518 step: 0.7256(harm= 0.7256) dis= 0.00298 next Energy= -680.758901 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203811453E+03 0.62390E-03 -0.22781E-01 1408 0.906E-01 0.198E-01 DAV: 2 -0.671204308270E+03 -0.49682E-03 -0.60915E-03 1632 0.141E-01 0.849E-02 DAV: 3 -0.671204267983E+03 0.40287E-04 -0.18225E-04 1760 0.293E-02 0.464E-02 DAV: 4 -0.671204261982E+03 0.60014E-05 -0.13117E-04 1664 0.232E-02 0.190E-02 DAV: 5 -0.671204260091E+03 0.18904E-05 -0.20703E-05 1504 0.113E-02 23 F= -.68075888E+03 E0= -.68075888E+03 d E =-.101467E-02 curvature: -1.53 expect dE=-0.613E-02 dE for cont linesearch -0.736E-05 trial: gam= 2.00012 g(F)= 0.401E-02 g(S)= 0.000E+00 ort =-0.241E-03 (trialstep = 0.102E+00) search vector abs. value= 0.512E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204192220E+03 0.69762E-04 -0.70132E-02 1472 0.499E-01 0.766E-02 DAV: 2 -0.671204341951E+03 -0.14973E-03 -0.18121E-03 1600 0.758E-02 0.360E-02 DAV: 3 -0.671204334137E+03 0.78144E-05 -0.51694E-05 1792 0.153E-02 24 F= -.68075920E+03 E0= -.68075920E+03 d E =-.322288E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000322 1 .order -0.000321 -0.000360 -0.000283 step: 0.4085(harm= 0.4744) dis= 0.00355 next Energy= -680.759717 (dE=-0.837E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671202960557E+03 0.13814E-02 -0.63019E-01 1408 0.150E+00 0.229E-01 DAV: 2 -0.671204236578E+03 -0.12760E-02 -0.15819E-02 1632 0.226E-01 0.111E-01 DAV: 3 -0.671204170705E+03 0.65873E-04 -0.50771E-04 1856 0.450E-02 0.700E-02 DAV: 4 -0.671204150458E+03 0.20247E-04 -0.33385E-04 1664 0.372E-02 0.331E-02 DAV: 5 -0.671204150291E+03 0.16731E-06 -0.50078E-05 1760 0.168E-02 25 F= -.68075976E+03 E0= -.68075976E+03 d E =-.884587E-03 curvature: -3.33 expect dE=-0.134E-01 dE for cont linesearch -0.542E-04 ZBRENT: extrapolating opt : 0.5591 next Energy= -680.759833 (dE=-0.953E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203538379E+03 0.61208E-03 -0.15230E-01 1408 0.736E-01 0.114E-01 DAV: 2 -0.671203863050E+03 -0.32467E-03 -0.39501E-03 1600 0.112E-01 0.530E-02 DAV: 3 -0.671203846479E+03 0.16570E-04 -0.11630E-04 1824 0.227E-02 0.332E-02 DAV: 4 -0.671203845272E+03 0.12071E-05 -0.88774E-05 1664 0.189E-02 26 F= -.68075983E+03 E0= -.68075983E+03 d E =-.947130E-03 curvature: -4.22 expect dE=-0.209E-01 dE for cont linesearch -0.272E-04 trial: gam= 0.52562 g(F)= 0.496E-02 g(S)= 0.000E+00 ort =-0.574E-03 (trialstep = 0.194E+00) search vector abs. value= 0.185E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204189042E+03 -0.34256E-03 -0.91488E-02 1440 0.571E-01 0.143E-01 DAV: 2 -0.671204408682E+03 -0.21964E-03 -0.26748E-03 1664 0.920E-02 0.675E-02 DAV: 3 -0.671204388995E+03 0.19688E-04 -0.77504E-05 1824 0.201E-02 0.365E-02 DAV: 4 -0.671204389549E+03 -0.55457E-06 -0.61928E-05 1728 0.161E-02 27 F= -.68076058E+03 E0= -.68076058E+03 d E =-.749013E-03 trial-energy change: -0.000749 1 .order -0.000701 -0.000901 -0.000501 step: 0.3065(harm= 0.4355) dis= 0.00157 next Energy= -680.760732 (dE=-0.905E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204453733E+03 -0.64738E-04 -0.31404E-02 1568 0.334E-01 0.868E-02 DAV: 2 -0.671204530693E+03 -0.76960E-04 -0.94537E-04 1696 0.544E-02 0.422E-02 DAV: 3 -0.671204523132E+03 0.75608E-05 -0.26617E-05 1600 0.124E-02 28 F= -.68076083E+03 E0= -.68076083E+03 d E =-.100226E-02 curvature: -0.62 expect dE=-0.153E-02 dE for cont linesearch -0.924E-04 ZBRENT: increasing intervall opt : 0.5326 next Energy= -680.760996 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204125482E+03 0.40521E-03 -0.12349E-01 1408 0.663E-01 0.170E-01 DAV: 2 -0.671204406342E+03 -0.28086E-03 -0.34685E-03 1664 0.105E-01 0.799E-02 DAV: 3 -0.671204380869E+03 0.25473E-04 -0.10018E-04 1760 0.221E-02 0.424E-02 DAV: 4 -0.671204377898E+03 0.29705E-05 -0.70632E-05 1696 0.178E-02 29 F= -.68076092E+03 E0= -.68076092E+03 d E =-.109663E-02 curvature: -1.11 expect dE=-0.676E-02 dE for cont linesearch -0.664E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4450 next Energy= -680.760970 (dE=-0.114E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204459680E+03 -0.78811E-04 -0.18471E-02 1568 0.257E-01 0.616E-02 DAV: 2 -0.671204503903E+03 -0.44223E-04 -0.50035E-04 1632 0.401E-02 0.269E-02 DAV: 3 -0.671204501073E+03 0.28302E-05 -0.10665E-05 1216 0.773E-03 30 F= -.68076095E+03 E0= -.68076095E+03 d E =-.112696E-02 curvature: -0.77 expect dE=-0.328E-02 dE for cont linesearch -0.398E-06 trial: gam= 0.84879 g(F)= 0.426E-02 g(S)= 0.000E+00 ort = 0.977E-04 (trialstep = 0.244E+00) search vector abs. value= 0.177E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204830637E+03 -0.32673E-03 -0.15943E-01 1408 0.749E-01 0.154E-01 DAV: 2 -0.671205172398E+03 -0.34176E-03 -0.41206E-03 1696 0.114E-01 0.718E-02 DAV: 3 -0.671205141622E+03 0.30776E-04 -0.11047E-04 1856 0.229E-02 0.411E-02 DAV: 4 -0.671205136096E+03 0.55262E-05 -0.88668E-05 1632 0.190E-02 31 F= -.68076183E+03 E0= -.68076183E+03 d E =-.879662E-03 trial-energy change: -0.000880 1 .order -0.000842 -0.001060 -0.000624 step: 0.5935(harm= 0.5935) dis= 0.00296 next Energy= -680.762243 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671204801197E+03 0.34043E-03 -0.32704E-01 1408 0.107E+00 0.228E-01 DAV: 2 -0.671205486056E+03 -0.68486E-03 -0.84617E-03 1664 0.164E-01 0.106E-01 DAV: 3 -0.671205425469E+03 0.60587E-04 -0.24902E-04 1888 0.341E-02 0.608E-02 DAV: 4 -0.671205413425E+03 0.12044E-04 -0.20098E-04 1664 0.290E-02 0.223E-02 DAV: 5 -0.671205410291E+03 0.31342E-05 -0.35881E-05 1664 0.143E-02 32 F= -.68076246E+03 E0= -.68076246E+03 d E =-.150616E-02 curvature: -1.21 expect dE=-0.408E-02 dE for cont linesearch -0.424E-04 ZBRENT: extrapolating opt : 0.7489 next Energy= -680.762521 (dE=-0.157E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205167940E+03 0.24548E-03 -0.64273E-02 1536 0.476E-01 0.101E-01 DAV: 2 -0.671205305851E+03 -0.13791E-03 -0.16720E-03 1664 0.724E-02 0.460E-02 DAV: 3 -0.671205293786E+03 0.12065E-04 -0.43974E-05 1760 0.150E-02 0.262E-02 DAV: 4 -0.671205292638E+03 0.11480E-05 -0.37125E-05 1664 0.128E-02 33 F= -.68076250E+03 E0= -.68076250E+03 d E =-.154568E-02 curvature: -1.75 expect dE=-0.944E-02 dE for cont linesearch -0.161E-04 trial: gam= 1.38976 g(F)= 0.539E-02 g(S)= 0.000E+00 ort =-0.404E-03 (trialstep = 0.159E+00) search vector abs. value= 0.385E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205383755E+03 -0.89969E-04 -0.13993E-01 1408 0.701E-01 0.128E-01 DAV: 2 -0.671205685212E+03 -0.30146E-03 -0.36272E-03 1696 0.107E-01 0.531E-02 DAV: 3 -0.671205662453E+03 0.22759E-04 -0.92583E-05 1856 0.214E-02 0.291E-02 DAV: 4 -0.671205659548E+03 0.29043E-05 -0.58199E-05 1664 0.153E-02 34 F= -.68076317E+03 E0= -.68076317E+03 d E =-.674098E-03 trial-energy change: -0.000674 1 .order -0.000630 -0.000767 -0.000492 step: 0.2667(harm= 0.4424) dis= 0.00196 next Energy= -680.763355 (dE=-0.855E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205633316E+03 0.29137E-04 -0.64739E-02 1472 0.477E-01 0.894E-02 DAV: 2 -0.671205770905E+03 -0.13759E-03 -0.16823E-03 1696 0.732E-02 0.388E-02 DAV: 3 -0.671205759124E+03 0.11781E-04 -0.44604E-05 1792 0.153E-02 0.210E-02 DAV: 4 -0.671205758373E+03 0.75019E-06 -0.30117E-05 1664 0.111E-02 35 F= -.68076348E+03 E0= -.68076348E+03 d E =-.982133E-03 curvature: -1.09 expect dE=-0.283E-02 dE for cont linesearch -0.121E-03 ZBRENT: increasing intervall opt : 0.4825 next Energy= -680.763708 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205085576E+03 0.67355E-03 -0.25841E-01 1408 0.953E-01 0.175E-01 DAV: 2 -0.671205636503E+03 -0.55093E-03 -0.66083E-03 1600 0.145E-01 0.735E-02 DAV: 3 -0.671205596551E+03 0.39952E-04 -0.17743E-04 1792 0.294E-02 0.402E-02 DAV: 4 -0.671205588525E+03 0.80261E-05 -0.11696E-04 1664 0.219E-02 0.176E-02 DAV: 5 -0.671205587304E+03 0.12213E-05 -0.18526E-05 1504 0.108E-02 36 F= -.68076373E+03 E0= -.68076373E+03 d E =-.123042E-02 curvature: -2.03 expect dE=-0.795E-02 dE for cont linesearch -0.469E-06 trial: gam= 0.60065 g(F)= 0.392E-02 g(S)= 0.000E+00 ort = 0.944E-04 (trialstep = 0.224E+00) search vector abs. value= 0.179E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205758159E+03 -0.16963E-03 -0.13130E-01 1408 0.672E-01 0.145E-01 DAV: 2 -0.671206050554E+03 -0.29240E-03 -0.34310E-03 1600 0.102E-01 0.818E-02 DAV: 3 -0.671206029417E+03 0.21137E-04 -0.91639E-05 1760 0.207E-02 0.461E-02 DAV: 4 -0.671206028890E+03 0.52789E-06 -0.78444E-05 1664 0.182E-02 37 F= -.68076445E+03 E0= -.68076445E+03 d E =-.720900E-03 trial-energy change: -0.000721 1 .order -0.000682 -0.000888 -0.000476 step: 0.4822(harm= 0.4822) dis= 0.00227 next Energy= -680.764688 (dE=-0.958E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205754133E+03 0.27528E-03 -0.17726E-01 1408 0.780E-01 0.171E-01 DAV: 2 -0.671206151408E+03 -0.39727E-03 -0.47475E-03 1600 0.120E-01 0.983E-02 DAV: 3 -0.671206120497E+03 0.30911E-04 -0.13240E-04 1824 0.251E-02 0.556E-02 DAV: 4 -0.671206118249E+03 0.22476E-05 -0.12262E-04 1664 0.228E-02 0.174E-02 DAV: 5 -0.671206116369E+03 0.18802E-05 -0.23607E-05 1632 0.108E-02 38 F= -.68076486E+03 E0= -.68076486E+03 d E =-.113269E-02 curvature: -1.09 expect dE=-0.309E-02 dE for cont linesearch -0.322E-04 ZBRENT: increasing intervall opt : 0.9996 next Energy= -680.764513 (dE=-0.783E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203517153E+03 0.26011E-02 -0.70523E-01 1408 0.156E+00 0.333E-01 DAV: 2 -0.671205097471E+03 -0.15803E-02 -0.18508E-02 1600 0.238E-01 0.189E-01 DAV: 3 -0.671204977082E+03 0.12039E-03 -0.49694E-04 1856 0.480E-02 0.107E-01 DAV: 4 -0.671204956682E+03 0.20400E-04 -0.43668E-04 1664 0.431E-02 0.326E-02 DAV: 5 -0.671204949717E+03 0.69649E-05 -0.86934E-05 1856 0.201E-02 39 F= -.68076435E+03 E0= -.68076435E+03 d E =-.618069E-03 curvature: 11.83 expect dE= 0.164E+00 dE for cont linesearch 0.470E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5930 next Energy= -680.764903 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205153426E+03 -0.19674E-03 -0.43604E-01 1408 0.122E+00 0.260E-01 DAV: 2 -0.671206109120E+03 -0.95569E-03 -0.11214E-02 1600 0.186E-01 0.147E-01 DAV: 3 -0.671206035879E+03 0.73241E-04 -0.31005E-04 1792 0.371E-02 0.831E-02 DAV: 4 -0.671206024019E+03 0.11860E-04 -0.25473E-04 1664 0.328E-02 0.244E-02 DAV: 5 -0.671206020654E+03 0.33655E-05 -0.49010E-05 1760 0.151E-02 40 F= -.68076491E+03 E0= -.68076491E+03 d E =-.117630E-02 curvature: -0.10 expect dE=-0.420E-03 dE for cont linesearch -0.492E-08 trial: gam= 1.09702 g(F)= 0.413E-02 g(S)= 0.000E+00 ort =-0.295E-04 (trialstep = 0.208E+00) search vector abs. value= 0.257E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206003572E+03 0.20447E-04 -0.16353E-01 1408 0.747E-01 0.130E-01 DAV: 2 -0.671206349229E+03 -0.34566E-03 -0.40724E-03 1632 0.112E-01 0.656E-02 DAV: 3 -0.671206325680E+03 0.23549E-04 -0.10099E-04 1792 0.208E-02 0.390E-02 DAV: 4 -0.671206320624E+03 0.50556E-05 -0.89792E-05 1664 0.193E-02 41 F= -.68076565E+03 E0= -.68076565E+03 d E =-.747915E-03 trial-energy change: -0.000748 1 .order -0.000704 -0.000853 -0.000556 step: 0.3619(harm= 0.5971) dis= 0.00215 next Energy= -680.765878 (dE=-0.971E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206221741E+03 0.10394E-03 -0.90005E-02 1408 0.553E-01 0.103E-01 DAV: 2 -0.671206414379E+03 -0.19264E-03 -0.23515E-03 1600 0.847E-02 0.521E-02 DAV: 3 -0.671206401128E+03 0.13251E-04 -0.64522E-05 1792 0.173E-02 0.305E-02 DAV: 4 -0.671206400154E+03 0.97411E-06 -0.62696E-05 1664 0.160E-02 42 F= -.68076607E+03 E0= -.68076607E+03 d E =-.115978E-02 curvature: -1.19 expect dE=-0.283E-02 dE for cont linesearch -0.181E-03 ZBRENT: increasing intervall opt : 0.6698 next Energy= -680.766462 (dE=-0.156E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205487740E+03 0.91339E-03 -0.35887E-01 1408 0.111E+00 0.199E-01 DAV: 2 -0.671206262323E+03 -0.77458E-03 -0.91933E-03 1632 0.167E-01 0.100E-01 DAV: 3 -0.671206211032E+03 0.51292E-04 -0.24255E-04 1792 0.329E-02 0.593E-02 DAV: 4 -0.671206201473E+03 0.95586E-05 -0.23153E-04 1664 0.308E-02 0.230E-02 DAV: 5 -0.671206198277E+03 0.31957E-05 -0.41626E-05 1728 0.141E-02 43 F= -.68076653E+03 E0= -.68076653E+03 d E =-.162433E-02 curvature: -2.59 expect dE=-0.102E-01 dE for cont linesearch -0.602E-04 trial: gam= 0.76027 g(F)= 0.392E-02 g(S)= 0.000E+00 ort = 0.772E-03 (trialstep = 0.300E+00) search vector abs. value= 0.199E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206273966E+03 -0.72493E-04 -0.25818E-01 1408 0.945E-01 0.191E-01 DAV: 2 -0.671206830525E+03 -0.55656E-03 -0.69298E-03 1600 0.147E-01 0.111E-01 DAV: 3 -0.671206786725E+03 0.43800E-04 -0.21567E-04 1824 0.315E-02 0.608E-02 DAV: 4 -0.671206783560E+03 0.31648E-05 -0.16991E-04 1664 0.254E-02 0.221E-02 DAV: 5 -0.671206781108E+03 0.24517E-05 -0.30630E-05 1632 0.130E-02 44 F= -.68076756E+03 E0= -.68076756E+03 d E =-.102789E-02 trial-energy change: -0.001028 1 .order -0.001040 -0.001355 -0.000725 step: 0.6460(harm= 0.6460) dis= 0.00320 next Energy= -680.767988 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205995269E+03 0.78829E-03 -0.34234E-01 1408 0.109E+00 0.220E-01 DAV: 2 -0.671206735043E+03 -0.73977E-03 -0.91456E-03 1600 0.169E-01 0.128E-01 DAV: 3 -0.671206676031E+03 0.59012E-04 -0.28114E-04 1856 0.359E-02 0.698E-02 DAV: 4 -0.671206669512E+03 0.65197E-05 -0.22067E-04 1664 0.290E-02 0.252E-02 DAV: 5 -0.671206666184E+03 0.33272E-05 -0.40323E-05 1696 0.148E-02 45 F= -.68076796E+03 E0= -.68076796E+03 d E =-.142782E-02 curvature: -1.43 expect dE=-0.556E-02 dE for cont linesearch -0.261E-07 trial: gam= 1.24164 g(F)= 0.390E-02 g(S)= 0.000E+00 ort = 0.191E-04 (trialstep = 0.212E+00) search vector abs. value= 0.347E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206624226E+03 0.45286E-04 -0.22369E-01 1408 0.872E-01 0.180E-01 DAV: 2 -0.671207118921E+03 -0.49470E-03 -0.58978E-03 1600 0.133E-01 0.954E-02 DAV: 3 -0.671207084998E+03 0.33924E-04 -0.16479E-04 1824 0.269E-02 0.541E-02 DAV: 4 -0.671207083875E+03 0.11224E-05 -0.15910E-04 1664 0.251E-02 0.193E-02 DAV: 5 -0.671207081670E+03 0.22053E-05 -0.27442E-05 1632 0.116E-02 46 F= -.68076861E+03 E0= -.68076861E+03 d E =-.647578E-03 trial-energy change: -0.000648 1 .order -0.000652 -0.000833 -0.000471 step: 0.4884(harm= 0.4884) dis= 0.00348 next Energy= -680.768916 (dE=-0.958E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206326776E+03 0.75710E-03 -0.37836E-01 1408 0.113E+00 0.235E-01 DAV: 2 -0.671207161365E+03 -0.83459E-03 -0.99848E-03 1600 0.173E-01 0.125E-01 DAV: 3 -0.671207101162E+03 0.60203E-04 -0.28276E-04 1824 0.352E-02 0.707E-02 DAV: 4 -0.671207095003E+03 0.61589E-05 -0.27309E-04 1664 0.329E-02 0.252E-02 DAV: 5 -0.671207090440E+03 0.45637E-05 -0.48186E-05 1760 0.150E-02 47 F= -.68076892E+03 E0= -.68076892E+03 d E =-.961247E-03 curvature: -2.16 expect dE=-0.868E-02 dE for cont linesearch -0.739E-06 trial: gam= 0.81631 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.268E+00) search vector abs. value= 0.273E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671207103028E+03 -0.80248E-05 -0.27357E-01 1408 0.961E-01 0.151E-01 DAV: 2 -0.671207722104E+03 -0.61908E-03 -0.71642E-03 1600 0.147E-01 0.756E-02 DAV: 3 -0.671207686920E+03 0.35184E-04 -0.17741E-04 1760 0.286E-02 0.468E-02 DAV: 4 -0.671207681672E+03 0.52481E-05 -0.17699E-04 1664 0.271E-02 0.204E-02 DAV: 5 -0.671207679846E+03 0.18259E-05 -0.29368E-05 1600 0.122E-02 48 F= -.68076984E+03 E0= -.68076984E+03 d E =-.916531E-03 trial-energy change: -0.000917 1 .order -0.000919 -0.001100 -0.000738 step: 0.8137(harm= 0.8137) dis= 0.00571 next Energy= -680.770592 (dE=-0.167E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205388043E+03 0.22936E-02 -0.11397E+00 1408 0.196E+00 0.307E-01 DAV: 2 -0.671207949981E+03 -0.25619E-02 -0.29627E-02 1600 0.300E-01 0.155E-01 DAV: 3 -0.671207801307E+03 0.14867E-03 -0.73955E-04 1856 0.576E-02 0.956E-02 DAV: 4 -0.671207764070E+03 0.37236E-04 -0.72212E-04 1632 0.549E-02 0.409E-02 DAV: 5 -0.671207754335E+03 0.97352E-05 -0.12346E-04 1824 0.246E-02 0.205E-02 DAV: 6 -0.671207756284E+03 -0.19491E-05 -0.39172E-05 1600 0.115E-02 49 F= -.68077059E+03 E0= -.68077059E+03 d E =-.166631E-02 curvature: -2.70 expect dE=-0.195E-01 dE for cont linesearch -0.166E-05 trial: gam= 1.84296 g(F)= 0.722E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.103E+00) search vector abs. value= 0.995E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671207909538E+03 -0.15520E-03 -0.14560E-01 1408 0.696E-01 0.108E-01 DAV: 2 -0.671208240073E+03 -0.33053E-03 -0.37960E-03 1600 0.106E-01 0.619E-02 DAV: 3 -0.671208224765E+03 0.15308E-04 -0.89038E-05 1824 0.196E-02 0.394E-02 DAV: 4 -0.671208223396E+03 0.13691E-05 -0.87955E-05 1664 0.189E-02 50 F= -.68077128E+03 E0= -.68077128E+03 d E =-.693008E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000693 1 .order -0.000638 -0.000722 -0.000553 step: 0.4137(harm= 0.4428) dis= 0.00582 next Energy= -680.772132 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206159531E+03 0.20652E-02 -0.13069E+00 1408 0.208E+00 0.325E-01 DAV: 2 -0.671209102302E+03 -0.29428E-02 -0.34285E-02 1600 0.319E-01 0.192E-01 DAV: 3 -0.671208945656E+03 0.15665E-03 -0.85761E-04 1856 0.607E-02 0.121E-01 DAV: 4 -0.671208903475E+03 0.42181E-04 -0.85281E-04 1632 0.585E-02 0.490E-02 DAV: 5 -0.671208891586E+03 0.11888E-04 -0.14801E-04 1792 0.272E-02 0.242E-02 DAV: 6 -0.671208895945E+03 -0.43589E-05 -0.41817E-05 1664 0.121E-02 51 F= -.68077264E+03 E0= -.68077264E+03 d E =-.204975E-02 curvature: -3.13 expect dE=-0.125E-01 dE for cont linesearch -0.155E-03 ZBRENT: increasing intervall opt : 1.0342 next Energy= -680.772071 (dE=-0.149E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671195935245E+03 0.12956E-01 -0.52260E+00 1408 0.417E+00 0.642E-01 DAV: 2 -0.671207778034E+03 -0.11843E-01 -0.13643E-01 1600 0.636E-01 0.377E-01 DAV: 3 -0.671207174895E+03 0.60314E-03 -0.33289E-03 1856 0.118E-01 0.240E-01 DAV: 4 -0.671206974828E+03 0.20007E-03 -0.32619E-03 1632 0.115E-01 0.958E-02 DAV: 5 -0.671206925412E+03 0.49416E-04 -0.56946E-04 1792 0.532E-02 0.484E-02 DAV: 6 -0.671206937854E+03 -0.12441E-04 -0.16624E-04 1664 0.241E-02 0.172E-02 DAV: 7 -0.671206938927E+03 -0.10739E-05 -0.17316E-05 1568 0.907E-03 52 F= -.68077208E+03 E0= -.68077208E+03 d E =-.149027E-02 curvature: 11.39 expect dE= 0.232E+00 dE for cont linesearch 0.230E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6194 next Energy= -680.772864 (dE=-0.228E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671203874571E+03 0.30633E-02 -0.23300E+00 1408 0.278E+00 0.429E-01 DAV: 2 -0.671209096102E+03 -0.52215E-02 -0.60164E-02 1568 0.423E-01 0.251E-01 DAV: 3 -0.671208833625E+03 0.26248E-03 -0.14790E-03 1856 0.792E-02 0.158E-01 DAV: 4 -0.671208756658E+03 0.76967E-04 -0.13902E-03 1664 0.749E-02 0.631E-02 DAV: 5 -0.671208738013E+03 0.18645E-04 -0.24258E-04 1824 0.347E-02 0.309E-02 DAV: 6 -0.671208744105E+03 -0.60924E-05 -0.69165E-05 1664 0.154E-02 53 F= -.68077294E+03 E0= -.68077294E+03 d E =-.235692E-02 curvature: -1.13 expect dE=-0.748E-02 dE for cont linesearch -0.796E-05 trial: gam= 0.82686 g(F)= 0.660E-02 g(S)= 0.000E+00 ort = 0.836E-03 (trialstep = 0.207E+00) search vector abs. value= 0.760E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671208581698E+03 0.15631E-03 -0.44659E-01 1408 0.122E+00 0.210E-01 DAV: 2 -0.671209575046E+03 -0.99335E-03 -0.11252E-02 1600 0.183E-01 0.952E-02 DAV: 3 -0.671209512741E+03 0.62305E-04 -0.26069E-04 1760 0.348E-02 0.559E-02 DAV: 4 -0.671209498325E+03 0.14416E-04 -0.23245E-04 1664 0.318E-02 0.228E-02 DAV: 5 -0.671209495895E+03 0.24303E-05 -0.40003E-05 1760 0.136E-02 54 F= -.68077408E+03 E0= -.68077408E+03 d E =-.113470E-02 trial-energy change: -0.001135 1 .order -0.001189 -0.001507 -0.000871 step: 0.4894(harm= 0.4894) dis= 0.00602 next Energy= -680.774727 (dE=-0.178E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671207852442E+03 0.16459E-02 -0.83931E-01 1408 0.167E+00 0.292E-01 DAV: 2 -0.671209751555E+03 -0.18991E-02 -0.21455E-02 1600 0.252E-01 0.130E-01 DAV: 3 -0.671209637472E+03 0.11408E-03 -0.49090E-04 1760 0.481E-02 0.762E-02 DAV: 4 -0.671209611019E+03 0.26454E-04 -0.44135E-04 1664 0.437E-02 0.318E-02 DAV: 5 -0.671209605549E+03 0.54698E-05 -0.77905E-05 1792 0.190E-02 55 F= -.68077472E+03 E0= -.68077472E+03 d E =-.177399E-02 curvature: -2.55 expect dE=-0.156E-01 dE for cont linesearch -0.826E-05 trial: gam= 0.91459 g(F)= 0.613E-02 g(S)= 0.000E+00 ort = 0.496E-03 (trialstep = 0.263E+00) search vector abs. value= 0.706E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671208719148E+03 0.89187E-03 -0.66640E-01 1408 0.149E+00 0.244E-01 DAV: 2 -0.671210205595E+03 -0.14864E-02 -0.16866E-02 1632 0.225E-01 0.142E-01 DAV: 3 -0.671210123190E+03 0.82405E-04 -0.39008E-04 1856 0.424E-02 0.859E-02 DAV: 4 -0.671210109080E+03 0.14111E-04 -0.40752E-04 1632 0.415E-02 0.305E-02 DAV: 5 -0.671210104031E+03 0.50489E-05 -0.75024E-05 1792 0.187E-02 56 F= -.68077608E+03 E0= -.68077608E+03 d E =-.136594E-02 trial-energy change: -0.001366 1 .order -0.001376 -0.001733 -0.001020 step: 0.6394(harm= 0.6394) dis= 0.00757 next Energy= -680.776822 (dE=-0.211E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671206720473E+03 0.33886E-02 -0.13629E+00 1408 0.213E+00 0.349E-01 DAV: 2 -0.671209761582E+03 -0.30411E-02 -0.34497E-02 1600 0.322E-01 0.203E-01 DAV: 3 -0.671209591509E+03 0.17007E-03 -0.80028E-04 1856 0.605E-02 0.122E-01 DAV: 4 -0.671209552878E+03 0.38631E-04 -0.82083E-04 1600 0.590E-02 0.435E-02 DAV: 5 -0.671209542044E+03 0.10834E-04 -0.15135E-04 1856 0.267E-02 0.251E-02 DAV: 6 -0.671209543375E+03 -0.13313E-05 -0.47374E-05 1536 0.129E-02 57 F= -.68077677E+03 E0= -.68077677E+03 d E =-.205607E-02 curvature: -3.43 expect dE=-0.229E-01 dE for cont linesearch -0.768E-05 trial: gam= 1.20367 g(F)= 0.668E-02 g(S)= 0.000E+00 ort =-0.398E-03 (trialstep = 0.221E+00) search vector abs. value= 0.108E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671208519948E+03 0.10221E-02 -0.69677E-01 1408 0.151E+00 0.220E-01 DAV: 2 -0.671210087365E+03 -0.15674E-02 -0.17676E-02 1600 0.228E-01 0.112E-01 DAV: 3 -0.671210013858E+03 0.73506E-04 -0.39145E-04 1824 0.408E-02 0.694E-02 DAV: 4 -0.671209995651E+03 0.18207E-04 -0.32534E-04 1664 0.362E-02 0.299E-02 DAV: 5 -0.671209993628E+03 0.20231E-05 -0.57305E-05 1728 0.166E-02 58 F= -.68077796E+03 E0= -.68077796E+03 d E =-.119025E-02 trial-energy change: -0.001190 1 .order -0.001168 -0.001371 -0.000965 step: 0.7468(harm= 0.7468) dis= 0.01081 next Energy= -680.779088 (dE=-0.232E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671200853888E+03 0.91418E-02 -0.39201E+00 1408 0.359E+00 0.523E-01 DAV: 2 -0.671209644910E+03 -0.87910E-02 -0.99136E-02 1600 0.541E-01 0.268E-01 DAV: 3 -0.671209212217E+03 0.43269E-03 -0.22206E-03 1824 0.977E-02 0.164E-01 DAV: 4 -0.671209084781E+03 0.12744E-03 -0.18614E-03 1632 0.859E-02 0.708E-02 DAV: 5 -0.671209064366E+03 0.20416E-04 -0.32377E-04 1792 0.394E-02 0.342E-02 DAV: 6 -0.671209075113E+03 -0.10747E-04 -0.92707E-05 1664 0.185E-02 0.120E-02 DAV: 7 -0.671209078189E+03 -0.30758E-05 -0.78382E-06 1248 0.690E-03 59 F= -.68077883E+03 E0= -.68077883E+03 d E =-.205943E-02 curvature: -6.51 expect dE=-0.706E-01 dE for cont linesearch -0.722E-04 trial: gam= 1.59117 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.109E-02 (trialstep = 0.126E+00) search vector abs. value= 0.281E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671208434416E+03 0.64070E-03 -0.59086E-01 1408 0.139E+00 0.199E-01 DAV: 2 -0.671209758040E+03 -0.13236E-02 -0.14935E-02 1600 0.209E-01 0.105E-01 DAV: 3 -0.671209695438E+03 0.62601E-04 -0.34307E-04 1792 0.378E-02 0.669E-02 DAV: 4 -0.671209682387E+03 0.13051E-04 -0.33772E-04 1664 0.372E-02 0.288E-02 DAV: 5 -0.671209680886E+03 0.15011E-05 -0.58725E-05 1760 0.162E-02 60 F= -.68077988E+03 E0= -.68077988E+03 d E =-.104470E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001045 1 .order -0.001025 -0.001143 -0.000906 step: 0.5020(harm= 0.6044) dis= 0.01142 next Energy= -680.781586 (dE=-0.275E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671198607772E+03 0.11075E-01 -0.53027E+00 1408 0.417E+00 0.600E-01 DAV: 2 -0.671210481983E+03 -0.11874E-01 -0.13423E-01 1600 0.628E-01 0.316E-01 DAV: 3 -0.671209898466E+03 0.58352E-03 -0.31058E-03 1760 0.114E-01 0.199E-01 DAV: 4 -0.671209725457E+03 0.17301E-03 -0.30491E-03 1632 0.111E-01 0.866E-02 DAV: 5 -0.671209688436E+03 0.37021E-04 -0.52761E-04 1824 0.485E-02 0.433E-02 DAV: 6 -0.671209695838E+03 -0.74025E-05 -0.16392E-04 1664 0.226E-02 0.153E-02 DAV: 7 -0.671209699609E+03 -0.37708E-05 -0.11561E-05 1376 0.768E-03 61 F= -.68078125E+03 E0= -.68078125E+03 d E =-.242199E-02 curvature: -8.89 expect dE=-0.866E-01 dE for cont linesearch -0.306E-06 trial: gam= 0.62626 g(F)= 0.974E-02 g(S)= 0.000E+00 ort =-0.984E-04 (trialstep = 0.201E+00) search vector abs. value= 0.120E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671209268824E+03 0.42701E-03 -0.64846E-01 1408 0.146E+00 0.250E-01 DAV: 2 -0.671210739243E+03 -0.14704E-02 -0.17120E-02 1600 0.224E-01 0.132E-01 DAV: 3 -0.671210652914E+03 0.86329E-04 -0.44592E-04 1856 0.435E-02 0.805E-02 DAV: 4 -0.671210636316E+03 0.16598E-04 -0.44741E-04 1664 0.417E-02 0.336E-02 DAV: 5 -0.671210631583E+03 0.47333E-05 -0.77879E-05 1792 0.188E-02 62 F= -.68078287E+03 E0= -.68078287E+03 d E =-.161818E-02 trial-energy change: -0.001618 1 .order -0.001598 -0.001944 -0.001252 step: 0.5640(harm= 0.5640) dis= 0.00770 next Energy= -680.783984 (dE=-0.273E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671205984853E+03 0.46515E-02 -0.21146E+00 1408 0.264E+00 0.455E-01 DAV: 2 -0.671210768321E+03 -0.47835E-02 -0.56251E-02 1600 0.406E-01 0.240E-01 DAV: 3 -0.671210484677E+03 0.28364E-03 -0.14966E-03 1856 0.798E-02 0.147E-01 DAV: 4 -0.671210414791E+03 0.69886E-04 -0.14917E-03 1632 0.757E-02 0.621E-02 DAV: 5 -0.671210391252E+03 0.23540E-04 -0.25671E-04 1824 0.343E-02 0.309E-02 DAV: 6 -0.671210394944E+03 -0.36926E-05 -0.80826E-05 1664 0.160E-02 63 F= -.68078389E+03 E0= -.68078389E+03 d E =-.263297E-02 curvature: -3.49 expect dE=-0.284E-01 dE for cont linesearch -0.264E-04 trial: gam= 0.97558 g(F)= 0.813E-02 g(S)= 0.000E+00 ort =-0.952E-03 (trialstep = 0.272E+00) search vector abs. value= 0.120E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671208471444E+03 0.19198E-02 -0.11738E+00 1408 0.197E+00 0.326E-01 DAV: 2 -0.671211105220E+03 -0.26338E-02 -0.31618E-02 1600 0.305E-01 0.173E-01 DAV: 3 -0.671210958832E+03 0.14639E-03 -0.88597E-04 1856 0.601E-02 0.107E-01 DAV: 4 -0.671210920625E+03 0.38206E-04 -0.72744E-04 1632 0.517E-02 0.483E-02 DAV: 5 -0.671210914004E+03 0.66215E-05 -0.11981E-04 1792 0.243E-02 0.215E-02 DAV: 6 -0.671210919913E+03 -0.59091E-05 -0.32236E-05 1600 0.105E-02 64 F= -.68078535E+03 E0= -.68078535E+03 d E =-.145991E-02 trial-energy change: -0.001460 1 .order -0.001345 -0.001962 -0.000728 step: 0.3641(harm= 0.4329) dis= 0.00480 next Energy= -680.785474 (dE=-0.159E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671210534018E+03 0.37999E-03 -0.13381E-01 1408 0.664E-01 0.112E-01 DAV: 2 -0.671210834779E+03 -0.30076E-03 -0.36125E-03 1600 0.103E-01 0.578E-02 DAV: 3 -0.671210819410E+03 0.15368E-04 -0.99475E-05 1856 0.203E-02 0.354E-02 DAV: 4 -0.671210818319E+03 0.10915E-05 -0.79759E-05 1632 0.173E-02 65 F= -.68078556E+03 E0= -.68078556E+03 d E =-.167470E-02 curvature: -2.95 expect dE=-0.127E-01 dE for cont linesearch -0.171E-04 trial: gam= 0.21350 g(F)= 0.431E-02 g(S)= 0.000E+00 ort = 0.836E-03 (trialstep = 0.291E+00) search vector abs. value= 0.102E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671211405959E+03 -0.58655E-03 -0.12857E-01 1408 0.670E-01 0.196E-01 DAV: 2 -0.671211701765E+03 -0.29581E-03 -0.39122E-03 1664 0.112E-01 0.106E-01 DAV: 3 -0.671211664056E+03 0.37709E-04 -0.14782E-04 1792 0.268E-02 0.556E-02 DAV: 4 -0.671211661763E+03 0.22931E-05 -0.83619E-05 1664 0.178E-02 66 F= -.68078645E+03 E0= -.68078645E+03 d E =-.886088E-03 trial-energy change: -0.000886 1 .order -0.000833 -0.001306 -0.000360 step: 0.3684(harm= 0.4015) dis= 0.00119 next Energy= -680.786497 (dE=-0.935E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671211706892E+03 -0.42836E-04 -0.93286E-03 1632 0.180E-01 0.551E-02 DAV: 2 -0.671211730627E+03 -0.23735E-04 -0.30665E-04 1664 0.309E-02 0.314E-02 DAV: 3 -0.671211727797E+03 0.28306E-05 -0.10910E-05 1376 0.807E-03 67 F= -.68078653E+03 E0= -.68078653E+03 d E =-.963647E-03 curvature: -0.41 expect dE=-0.498E-03 dE for cont linesearch -0.141E-04 ZBRENT: increasing intervall opt : 0.5240 next Energy= -680.786516 (dE=-0.954E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671211590560E+03 0.14007E-03 -0.36396E-02 1600 0.356E-01 0.107E-01 DAV: 2 -0.671211669029E+03 -0.78468E-04 -0.10733E-03 1664 0.591E-02 0.583E-02 DAV: 3 -0.671211659192E+03 0.98368E-05 -0.41133E-05 1696 0.139E-02 68 F= -.68078648E+03 E0= -.68078648E+03 d E =-.918241E-03 curvature: 0.29 expect dE= 0.861E-03 dE for cont linesearch 0.381E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4210 next Energy= -680.786541 (dE=-0.979E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671211696683E+03 -0.27654E-04 -0.16497E-02 1600 0.240E-01 0.652E-02 DAV: 2 -0.671211741148E+03 -0.44465E-04 -0.52395E-04 1664 0.406E-02 0.341E-02 DAV: 3 -0.671211736389E+03 0.47584E-05 -0.14922E-05 1408 0.906E-03 69 F= -.68078654E+03 E0= -.68078654E+03 d E =-.980054E-03 curvature: -0.12 expect dE=-0.201E-03 dE for cont linesearch -0.198E-07 trial: gam= 0.50942 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.413E-04 (trialstep = 0.317E+00) search vector abs. value= 0.430E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671211930904E+03 -0.18976E-03 -0.67491E-02 1408 0.479E-01 0.132E-01 DAV: 2 -0.671212086305E+03 -0.15540E-03 -0.18844E-03 1632 0.758E-02 0.721E-02 DAV: 3 -0.671212068617E+03 0.17687E-04 -0.55307E-05 1664 0.160E-02 0.384E-02 DAV: 4 -0.671212065287E+03 0.33308E-05 -0.42435E-05 1664 0.130E-02 70 F= -.68078692E+03 E0= -.68078692E+03 d E =-.381328E-03 trial-energy change: -0.000381 1 .order -0.000367 -0.000534 -0.000199 step: 0.5049(harm= 0.5049) dis= 0.00130 next Energy= -680.786968 (dE=-0.426E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671212071491E+03 -0.28737E-05 -0.23894E-02 1632 0.284E-01 0.839E-02 DAV: 2 -0.671212124715E+03 -0.53224E-04 -0.68613E-04 1632 0.455E-02 0.469E-02 DAV: 3 -0.671212117894E+03 0.68209E-05 -0.20928E-05 1568 0.102E-02 71 F= -.68078701E+03 E0= -.68078701E+03 d E =-.465062E-03 curvature: -0.64 expect dE=-0.980E-03 dE for cont linesearch -0.552E-05 trial: gam= 0.68781 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.354E+00) search vector abs. value= 0.382E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671212568405E+03 -0.44369E-03 -0.71537E-02 1408 0.500E-01 0.954E-02 DAV: 2 -0.671212716663E+03 -0.14826E-03 -0.18070E-03 1600 0.767E-02 0.454E-02 DAV: 3 -0.671212705033E+03 0.11630E-04 -0.54546E-05 1760 0.157E-02 0.259E-02 DAV: 4 -0.671212702169E+03 0.28644E-05 -0.32914E-05 1664 0.126E-02 72 F= -.68078746E+03 E0= -.68078746E+03 d E =-.454137E-03 trial-energy change: -0.000454 1 .order -0.000438 -0.000586 -0.000290 step: 0.7017(harm= 0.7017) dis= 0.00119 next Energy= -680.787588 (dE=-0.580E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671212882265E+03 -0.17723E-03 -0.69312E-02 1408 0.491E-01 0.964E-02 DAV: 2 -0.671213030557E+03 -0.14829E-03 -0.18065E-03 1600 0.763E-02 0.473E-02 DAV: 3 -0.671213017379E+03 0.13178E-04 -0.52133E-05 1792 0.162E-02 0.267E-02 DAV: 4 -0.671213014672E+03 0.27074E-05 -0.38093E-05 1664 0.132E-02 73 F= -.68078765E+03 E0= -.68078765E+03 d E =-.638551E-03 curvature: -0.81 expect dE=-0.128E-02 dE for cont linesearch -0.820E-06 trial: gam= 1.15385 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.622E-04 (trialstep = 0.238E+00) search vector abs. value= 0.682E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671213319232E+03 -0.30185E-03 -0.51799E-02 1408 0.418E-01 0.891E-02 DAV: 2 -0.671213436798E+03 -0.11757E-03 -0.14252E-03 1600 0.668E-02 0.476E-02 DAV: 3 -0.671213428175E+03 0.86231E-05 -0.39660E-05 1824 0.135E-02 74 F= -.68078799E+03 E0= -.68078799E+03 d E =-.346144E-03 trial-energy change: -0.000346 1 .order -0.000333 -0.000394 -0.000273 step: 0.7751(harm= 0.7751) dis= 0.00191 next Energy= -680.788288 (dE=-0.642E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671213330449E+03 0.10635E-03 -0.26227E-01 1408 0.941E-01 0.202E-01 DAV: 2 -0.671213894008E+03 -0.56356E-03 -0.68754E-03 1600 0.148E-01 0.109E-01 DAV: 3 -0.671213854089E+03 0.39919E-04 -0.20260E-04 1824 0.291E-02 0.629E-02 DAV: 4 -0.671213842809E+03 0.11280E-04 -0.14890E-04 1696 0.249E-02 0.204E-02 DAV: 5 -0.671213840473E+03 0.23356E-05 -0.27656E-05 1696 0.118E-02 75 F= -.68078825E+03 E0= -.68078825E+03 d E =-.604302E-03 curvature: -1.59 expect dE=-0.442E-02 dE for cont linesearch -0.592E-05 trial: gam= 1.95750 g(F)= 0.277E-02 g(S)= 0.000E+00 ort =-0.159E-03 (trialstep = 0.832E-01) search vector abs. value= 0.283E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671213989409E+03 -0.14660E-03 -0.25521E-02 1536 0.290E-01 0.432E-02 DAV: 2 -0.671214047370E+03 -0.57961E-04 -0.66168E-04 1568 0.446E-02 0.225E-02 DAV: 3 -0.671214044681E+03 0.26895E-05 -0.14329E-05 1600 0.839E-03 76 F= -.68078844E+03 E0= -.68078844E+03 d E =-.189634E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000190 1 .order -0.000189 -0.000205 -0.000174 step: 0.3329(harm= 0.5611) dis= 0.00172 next Energy= -680.788940 (dE=-0.690E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671214039357E+03 0.80132E-05 -0.22939E-01 1408 0.870E-01 0.127E-01 DAV: 2 -0.671214527231E+03 -0.48787E-03 -0.56829E-03 1600 0.132E-01 0.695E-02 DAV: 3 -0.671214503651E+03 0.23580E-04 -0.14771E-04 1760 0.241E-02 0.443E-02 DAV: 4 -0.671214495027E+03 0.86239E-05 -0.11193E-04 1664 0.217E-02 0.183E-02 DAV: 5 -0.671214494587E+03 0.44013E-06 -0.18472E-05 1504 0.945E-03 77 F= -.68078884E+03 E0= -.68078884E+03 d E =-.594355E-03 curvature: -2.49 expect dE=-0.591E-02 dE for cont linesearch -0.117E-03 ZBRENT: increasing intervall opt : 0.8322 next Energy= -680.788948 (dE=-0.698E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671212784962E+03 0.17101E-02 -0.92125E-01 1408 0.174E+00 0.251E-01 DAV: 2 -0.671214823369E+03 -0.20384E-02 -0.23325E-02 1600 0.266E-01 0.136E-01 DAV: 3 -0.671214720570E+03 0.10280E-03 -0.57175E-04 1792 0.483E-02 0.872E-02 DAV: 4 -0.671214681087E+03 0.39483E-04 -0.47630E-04 1632 0.440E-02 0.367E-02 DAV: 5 -0.671214676709E+03 0.43775E-05 -0.82351E-05 1792 0.193E-02 78 F= -.68078893E+03 E0= -.68078893E+03 d E =-.679515E-03 curvature: -2.22 expect dE=-0.118E-01 dE for cont linesearch -0.424E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6376 next Energy= -680.789001 (dE=-0.751E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671214433488E+03 0.24760E-03 -0.14113E-01 1408 0.682E-01 0.952E-02 DAV: 2 -0.671214742556E+03 -0.30907E-03 -0.34909E-03 1568 0.103E-01 0.535E-02 DAV: 3 -0.671214728734E+03 0.13822E-04 -0.86700E-05 1728 0.184E-02 0.342E-02 DAV: 4 -0.671214725588E+03 0.31461E-05 -0.66565E-05 1664 0.167E-02 79 F= -.68078902E+03 E0= -.68078902E+03 d E =-.767238E-03 curvature: -3.74 expect dE=-0.138E-01 dE for cont linesearch -0.139E-04 trial: gam= 0.80223 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.324E-03 (trialstep = 0.194E+00) search vector abs. value= 0.224E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671215139131E+03 -0.41040E-03 -0.12037E-01 1408 0.636E-01 0.127E-01 DAV: 2 -0.671215412417E+03 -0.27329E-03 -0.31072E-03 1600 0.978E-02 0.624E-02 DAV: 3 -0.671215393868E+03 0.18549E-04 -0.77355E-05 1792 0.184E-02 0.366E-02 DAV: 4 -0.671215389937E+03 0.39313E-05 -0.61273E-05 1664 0.164E-02 80 F= -.68078959E+03 E0= -.68078959E+03 d E =-.572546E-03 trial-energy change: -0.000573 1 .order -0.000569 -0.000768 -0.000370 step: 0.3744(harm= 0.3744) dis= 0.00173 next Energy= -680.789758 (dE=-0.740E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671215541769E+03 -0.14790E-03 -0.10461E-01 1408 0.592E-01 0.122E-01 DAV: 2 -0.671215776113E+03 -0.23434E-03 -0.27981E-03 1600 0.923E-02 0.606E-02 DAV: 3 -0.671215758442E+03 0.17671E-04 -0.76896E-05 1792 0.189E-02 0.352E-02 DAV: 4 -0.671215755658E+03 0.27846E-05 -0.67920E-05 1664 0.169E-02 81 F= -.68078987E+03 E0= -.68078987E+03 d E =-.852317E-03 curvature: -1.06 expect dE=-0.163E-02 dE for cont linesearch -0.153E-04 ZBRENT: extrapolating opt : 0.4511 next Energy= -680.789891 (dE=-0.874E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671215797496E+03 -0.39053E-04 -0.19060E-02 1536 0.252E-01 0.543E-02 DAV: 2 -0.671215840385E+03 -0.42889E-04 -0.53522E-04 1600 0.402E-02 0.275E-02 DAV: 3 -0.671215836763E+03 0.36212E-05 -0.14844E-05 1536 0.891E-03 82 F= -.68078991E+03 E0= -.68078991E+03 d E =-.896672E-03 curvature: -1.51 expect dE=-0.299E-02 dE for cont linesearch -0.763E-05 trial: gam= 0.46904 g(F)= 0.198E-02 g(S)= 0.000E+00 ort = 0.336E-03 (trialstep = 0.245E+00) search vector abs. value= 0.722E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671216277960E+03 -0.43758E-03 -0.60072E-02 1408 0.444E-01 0.111E-01 DAV: 2 -0.671216405046E+03 -0.12709E-03 -0.16398E-03 1568 0.700E-02 0.608E-02 DAV: 3 -0.671216395270E+03 0.97764E-05 -0.57266E-05 1824 0.151E-02 83 F= -.68079033E+03 E0= -.68079033E+03 d E =-.420887E-03 trial-energy change: -0.000421 1 .order -0.000416 -0.000525 -0.000307 step: 0.5929(harm= 0.5929) dis= 0.00169 next Energy= -680.790547 (dE=-0.634E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671216586707E+03 -0.18166E-03 -0.12002E-01 1408 0.627E-01 0.160E-01 DAV: 2 -0.671216832048E+03 -0.24534E-03 -0.32385E-03 1568 0.986E-02 0.888E-02 DAV: 3 -0.671216810976E+03 0.21072E-04 -0.11982E-04 1824 0.219E-02 0.476E-02 DAV: 4 -0.671216807499E+03 0.34771E-05 -0.76672E-05 1664 0.174E-02 84 F= -.68079055E+03 E0= -.68079055E+03 d E =-.638504E-03 curvature: -1.00 expect dE=-0.183E-02 dE for cont linesearch -0.315E-05 trial: gam= 1.06932 g(F)= 0.182E-02 g(S)= 0.000E+00 ort =-0.151E-03 (trialstep = 0.233E+00) search vector abs. value= 0.976E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671217074138E+03 -0.26316E-03 -0.67246E-02 1472 0.471E-01 0.957E-02 DAV: 2 -0.671217229667E+03 -0.15553E-03 -0.19221E-03 1568 0.754E-02 0.444E-02 DAV: 3 -0.671217219294E+03 0.10373E-04 -0.58319E-05 1760 0.163E-02 0.252E-02 DAV: 4 -0.671217218612E+03 0.68144E-06 -0.42288E-05 1600 0.124E-02 85 F= -.68079090E+03 E0= -.68079090E+03 d E =-.351607E-03 trial-energy change: -0.000352 1 .order -0.000316 -0.000387 -0.000245 step: 0.6349(harm= 0.6349) dis= 0.00202 next Energy= -680.791080 (dE=-0.528E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671217159179E+03 0.60115E-04 -0.19934E-01 1408 0.811E-01 0.165E-01 DAV: 2 -0.671217613462E+03 -0.45428E-03 -0.55210E-03 1600 0.128E-01 0.763E-02 DAV: 3 -0.671217582021E+03 0.31441E-04 -0.16264E-04 1728 0.268E-02 0.429E-02 DAV: 4 -0.671217577211E+03 0.48095E-05 -0.11711E-04 1664 0.208E-02 0.190E-02 DAV: 5 -0.671217575146E+03 0.20650E-05 -0.20940E-05 1632 0.104E-02 86 F= -.68079116E+03 E0= -.68079116E+03 d E =-.605242E-03 curvature: -1.86 expect dE=-0.445E-02 dE for cont linesearch -0.213E-05 trial: gam= 1.14426 g(F)= 0.238E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.199E+00) search vector abs. value= 0.154E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671217726645E+03 -0.14943E-03 -0.85006E-02 1408 0.530E-01 0.103E-01 DAV: 2 -0.671217915106E+03 -0.18846E-03 -0.21910E-03 1600 0.801E-02 0.516E-02 DAV: 3 -0.671217901649E+03 0.13456E-04 -0.56165E-05 1824 0.156E-02 0.316E-02 DAV: 4 -0.671217899281E+03 0.23683E-05 -0.61014E-05 1600 0.159E-02 87 F= -.68079157E+03 E0= -.68079157E+03 d E =-.411935E-03 trial-energy change: -0.000412 1 .order -0.000390 -0.000498 -0.000281 step: 0.4572(harm= 0.4572) dis= 0.00225 next Energy= -680.791731 (dE=-0.573E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671217783484E+03 0.11817E-03 -0.14518E-01 1408 0.692E-01 0.137E-01 DAV: 2 -0.671218104405E+03 -0.32092E-03 -0.38516E-03 1600 0.106E-01 0.700E-02 DAV: 3 -0.671218080008E+03 0.24397E-04 -0.10811E-04 1824 0.215E-02 0.426E-02 DAV: 4 -0.671218074813E+03 0.51953E-05 -0.11632E-04 1664 0.218E-02 0.162E-02 DAV: 5 -0.671218072863E+03 0.19497E-05 -0.21495E-05 1664 0.961E-03 88 F= -.68079186E+03 E0= -.68079186E+03 d E =-.699308E-03 curvature: -1.41 expect dE=-0.146E-02 dE for cont linesearch -0.319E-04 ZBRENT: increasing intervall opt : 0.9744 next Energy= -680.791736 (dE=-0.578E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671216433320E+03 0.16415E-02 -0.57781E-01 1408 0.138E+00 0.267E-01 DAV: 2 -0.671217718439E+03 -0.12851E-02 -0.14997E-02 1600 0.210E-01 0.135E-01 DAV: 3 -0.671217626136E+03 0.92303E-04 -0.39923E-04 1824 0.409E-02 0.831E-02 DAV: 4 -0.671217601052E+03 0.25084E-04 -0.42830E-04 1664 0.418E-02 0.304E-02 DAV: 5 -0.671217593718E+03 0.73339E-05 -0.83359E-05 1792 0.184E-02 89 F= -.68079160E+03 E0= -.68079160E+03 d E =-.445879E-03 curvature: 5.35 expect dE= 0.306E-01 dE for cont linesearch 0.812E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6014 next Energy= -680.791900 (dE=-0.742E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671217455770E+03 0.14528E-03 -0.30109E-01 1408 0.999E-01 0.189E-01 DAV: 2 -0.671218109274E+03 -0.65350E-03 -0.75937E-03 1600 0.150E-01 0.965E-02 DAV: 3 -0.671218065740E+03 0.43533E-04 -0.20821E-04 1760 0.288E-02 0.585E-02 DAV: 4 -0.671218056169E+03 0.95713E-05 -0.19596E-04 1664 0.282E-02 0.205E-02 DAV: 5 -0.671218054395E+03 0.17741E-05 -0.35946E-05 1792 0.121E-02 90 F= -.68079190E+03 E0= -.68079190E+03 d E =-.744028E-03 curvature: -0.28 expect dE=-0.492E-03 dE for cont linesearch -0.629E-08 trial: gam= 0.81999 g(F)= 0.175E-02 g(S)= 0.000E+00 ort =-0.186E-04 (trialstep = 0.279E+00) search vector abs. value= 0.121E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218127707E+03 -0.71538E-04 -0.13026E-01 1408 0.642E-01 0.127E-01 DAV: 2 -0.671218416121E+03 -0.28841E-03 -0.33846E-03 1600 0.978E-02 0.728E-02 DAV: 3 -0.671218396966E+03 0.19154E-04 -0.88399E-05 1824 0.184E-02 0.432E-02 DAV: 4 -0.671218392774E+03 0.41929E-05 -0.79961E-05 1664 0.173E-02 91 F= -.68079226E+03 E0= -.68079226E+03 d E =-.359062E-03 trial-energy change: -0.000359 1 .order -0.000324 -0.000484 -0.000164 step: 0.4223(harm= 0.4223) dis= 0.00171 next Energy= -680.792268 (dE=-0.366E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218395772E+03 0.11948E-05 -0.34529E-02 1472 0.330E-01 0.703E-02 DAV: 2 -0.671218473782E+03 -0.78011E-04 -0.97633E-04 1600 0.521E-02 0.426E-02 DAV: 3 -0.671218467973E+03 0.58089E-05 -0.28348E-05 1792 0.110E-02 92 F= -.68079235E+03 E0= -.68079235E+03 d E =-.444771E-03 curvature: -1.47 expect dE=-0.161E-02 dE for cont linesearch -0.159E-04 ZBRENT: increasing intervall opt : 0.7087 next Energy= -680.792385 (dE=-0.484E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218156786E+03 0.31700E-03 -0.13572E-01 1408 0.655E-01 0.134E-01 DAV: 2 -0.671218444502E+03 -0.28772E-03 -0.35005E-03 1568 0.998E-02 0.782E-02 DAV: 3 -0.671218427322E+03 0.17179E-04 -0.10097E-04 1824 0.194E-02 0.461E-02 DAV: 4 -0.671218423717E+03 0.36050E-05 -0.83214E-05 1664 0.180E-02 93 F= -.68079232E+03 E0= -.68079232E+03 d E =-.421314E-03 curvature: -3.59 expect dE=-0.106E-01 dE for cont linesearch -0.178E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5136 next Energy= -680.792363 (dE=-0.461E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218348371E+03 0.78951E-04 -0.63161E-02 1408 0.448E-01 0.852E-02 DAV: 2 -0.671218491593E+03 -0.14322E-03 -0.16073E-03 1600 0.674E-02 0.465E-02 DAV: 3 -0.671218483612E+03 0.79818E-05 -0.37225E-05 1728 0.119E-02 94 F= -.68079237E+03 E0= -.68079237E+03 d E =-.467067E-03 curvature: -0.33 expect dE=-0.526E-03 dE for cont linesearch -0.452E-06 trial: gam= 0.81000 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.326E+00) search vector abs. value= 0.971E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218484034E+03 0.75589E-05 -0.14680E-01 1408 0.678E-01 0.115E-01 DAV: 2 -0.671218825289E+03 -0.34125E-03 -0.38900E-03 1600 0.105E-01 0.601E-02 DAV: 3 -0.671218802716E+03 0.22573E-04 -0.93794E-05 1792 0.210E-02 0.356E-02 DAV: 4 -0.671218797725E+03 0.49912E-05 -0.82854E-05 1664 0.177E-02 95 F= -.68079279E+03 E0= -.68079279E+03 d E =-.419920E-03 trial-energy change: -0.000420 1 .order -0.000396 -0.000549 -0.000243 step: 0.5858(harm= 0.5858) dis= 0.00215 next Energy= -680.792862 (dE=-0.493E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218708417E+03 0.94299E-04 -0.92851E-02 1408 0.538E-01 0.959E-02 DAV: 2 -0.671218912355E+03 -0.20394E-03 -0.24685E-03 1600 0.843E-02 0.512E-02 DAV: 3 -0.671218897993E+03 0.14363E-04 -0.68444E-05 1792 0.180E-02 0.302E-02 DAV: 4 -0.671218895361E+03 0.26320E-05 -0.59278E-05 1600 0.151E-02 96 F= -.68079297E+03 E0= -.68079297E+03 d E =-.601554E-03 curvature: -1.69 expect dE=-0.223E-02 dE for cont linesearch -0.120E-04 trial: gam= 0.64604 g(F)= 0.132E-02 g(S)= 0.000E+00 ort = 0.262E-03 (trialstep = 0.378E+00) search vector abs. value= 0.571E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218998567E+03 -0.10057E-03 -0.12265E-01 1408 0.623E-01 0.143E-01 DAV: 2 -0.671219272785E+03 -0.27422E-03 -0.32789E-03 1600 0.967E-02 0.758E-02 DAV: 3 -0.671219249675E+03 0.23110E-04 -0.90179E-05 1792 0.203E-02 0.420E-02 DAV: 4 -0.671219246212E+03 0.34625E-05 -0.83484E-05 1600 0.180E-02 97 F= -.68079341E+03 E0= -.68079341E+03 d E =-.438172E-03 trial-energy change: -0.000438 1 .order -0.000382 -0.000563 -0.000201 step: 0.4748(harm= 0.5877) dis= 0.00195 next Energy= -680.793435 (dE=-0.465E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671219263941E+03 -0.14267E-04 -0.82009E-03 1568 0.161E-01 0.406E-02 DAV: 2 -0.671219282989E+03 -0.19048E-04 -0.24848E-04 1600 0.264E-02 0.232E-02 DAV: 3 -0.671219280986E+03 0.20028E-05 -0.72373E-06 1408 0.653E-03 98 F= -.68079347E+03 E0= -.68079347E+03 d E =-.495227E-03 curvature: -0.80 expect dE=-0.627E-03 dE for cont linesearch -0.343E-04 ZBRENT: increasing intervall opt : 0.6683 next Energy= -680.793554 (dE=-0.584E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671219225020E+03 0.57969E-04 -0.31742E-02 1408 0.318E-01 0.740E-02 DAV: 2 -0.671219291312E+03 -0.66292E-04 -0.81253E-04 1600 0.485E-02 0.392E-02 DAV: 3 -0.671219286320E+03 0.49913E-05 -0.23280E-05 1760 0.987E-03 99 F= -.68079352E+03 E0= -.68079352E+03 d E =-.545031E-03 curvature: -2.07 expect dE=-0.347E-02 dE for cont linesearch -0.129E-06 trial: gam= 1.61123 g(F)= 0.168E-02 g(S)= 0.000E+00 ort = 0.189E-04 (trialstep = 0.150E+00) search vector abs. value= 0.166E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671219459940E+03 -0.16863E-03 -0.53600E-02 1408 0.411E-01 0.675E-02 DAV: 2 -0.671219569824E+03 -0.10988E-03 -0.13039E-03 1600 0.609E-02 0.379E-02 DAV: 3 -0.671219564835E+03 0.49884E-05 -0.34194E-05 1792 0.114E-02 100 F= -.68079375E+03 E0= -.68079375E+03 d E =-.236863E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000237 1 .order -0.000230 -0.000257 -0.000204 step: 0.6014(harm= 0.7311) dis= 0.00337 next Energy= -680.794140 (dE=-0.625E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671219104738E+03 0.46509E-03 -0.48531E-01 1408 0.124E+00 0.201E-01 DAV: 2 -0.671220142034E+03 -0.10373E-02 -0.12014E-02 1600 0.184E-01 0.112E-01 DAV: 3 -0.671220086062E+03 0.55971E-04 -0.29941E-04 1824 0.344E-02 0.678E-02 DAV: 4 -0.671220072486E+03 0.13577E-04 -0.26932E-04 1664 0.325E-02 0.258E-02 DAV: 5 -0.671220069350E+03 0.31360E-05 -0.47094E-05 1728 0.143E-02 101 F= -.68079413E+03 E0= -.68079413E+03 d E =-.615105E-03 curvature: -3.37 expect dE=-0.746E-02 dE for cont linesearch -0.194E-04 trial: gam= 0.80738 g(F)= 0.222E-02 g(S)= 0.000E+00 ort = 0.309E-03 (trialstep = 0.241E+00) search vector abs. value= 0.135E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220299135E+03 -0.22665E-03 -0.11490E-01 1408 0.604E-01 0.110E-01 DAV: 2 -0.671220559953E+03 -0.26082E-03 -0.30921E-03 1600 0.941E-02 0.613E-02 DAV: 3 -0.671220542973E+03 0.16980E-04 -0.82421E-05 1824 0.189E-02 0.366E-02 DAV: 4 -0.671220540639E+03 0.23341E-05 -0.79795E-05 1600 0.171E-02 102 F= -.68079459E+03 E0= -.68079459E+03 d E =-.459014E-03 trial-energy change: -0.000459 1 .order -0.000429 -0.000593 -0.000266 step: 0.4356(harm= 0.4356) dis= 0.00210 next Energy= -680.794667 (dE=-0.537E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220574087E+03 -0.31114E-04 -0.76236E-02 1408 0.492E-01 0.936E-02 DAV: 2 -0.671220744719E+03 -0.17063E-03 -0.21003E-03 1600 0.775E-02 0.544E-02 DAV: 3 -0.671220732265E+03 0.12454E-04 -0.61191E-05 1824 0.163E-02 0.321E-02 DAV: 4 -0.671220730855E+03 0.14102E-05 -0.60456E-05 1600 0.149E-02 103 F= -.68079477E+03 E0= -.68079477E+03 d E =-.638658E-03 curvature: -1.19 expect dE=-0.129E-02 dE for cont linesearch -0.590E-05 ZBRENT: extrapolating opt : 0.4952 next Energy= -680.794777 (dE=-0.646E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220739119E+03 -0.68539E-05 -0.71838E-03 1632 0.151E-01 0.314E-02 DAV: 2 -0.671220755591E+03 -0.16472E-04 -0.21789E-04 1600 0.248E-02 0.188E-02 DAV: 3 -0.671220754289E+03 0.13016E-05 -0.65147E-06 1440 0.594E-03 104 F= -.68079479E+03 E0= -.68079479E+03 d E =-.658755E-03 curvature: -1.56 expect dE=-0.218E-02 dE for cont linesearch -0.538E-05 trial: gam= 0.67603 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.216E-03 (trialstep = 0.291E+00) search vector abs. value= 0.787E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220755717E+03 -0.12651E-06 -0.98381E-02 1408 0.553E-01 0.122E-01 DAV: 2 -0.671220965630E+03 -0.20991E-03 -0.26134E-03 1600 0.850E-02 0.728E-02 DAV: 3 -0.671220949923E+03 0.15707E-04 -0.80264E-05 1792 0.170E-02 0.424E-02 DAV: 4 -0.671220947045E+03 0.28786E-05 -0.75272E-05 1600 0.164E-02 105 F= -.68079513E+03 E0= -.68079513E+03 d E =-.338750E-03 trial-energy change: -0.000339 1 .order -0.000312 -0.000450 -0.000175 step: 0.4780(harm= 0.4780) dis= 0.00236 next Energy= -680.795158 (dE=-0.369E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220875664E+03 0.74259E-04 -0.40752E-02 1408 0.355E-01 0.823E-02 DAV: 2 -0.671220966308E+03 -0.90644E-04 -0.11737E-03 1600 0.564E-02 0.499E-02 DAV: 3 -0.671220958067E+03 0.82408E-05 -0.37817E-05 1856 0.123E-02 106 F= -.68079523E+03 E0= -.68079523E+03 d E =-.442954E-03 curvature: -1.22 expect dE=-0.108E-02 dE for cont linesearch -0.181E-04 ZBRENT: increasing intervall opt : 0.8511 next Energy= -680.795263 (dE=-0.473E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220425188E+03 0.54112E-03 -0.16039E-01 1408 0.706E-01 0.159E-01 DAV: 2 -0.671220754119E+03 -0.32893E-03 -0.42050E-03 1664 0.108E-01 0.955E-02 DAV: 3 -0.671220729477E+03 0.24642E-04 -0.13852E-04 1824 0.220E-02 0.551E-02 DAV: 4 -0.671220723357E+03 0.61197E-05 -0.11878E-04 1568 0.209E-02 0.179E-02 DAV: 5 -0.671220721494E+03 0.18624E-05 -0.21686E-05 1600 0.969E-03 107 F= -.68079518E+03 E0= -.68079518E+03 d E =-.392165E-03 curvature: -2.05 expect dE=-0.676E-02 dE for cont linesearch -0.900E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6152 next Energy= -680.795256 (dE=-0.466E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220784177E+03 -0.60821E-04 -0.64800E-02 1408 0.448E-01 0.967E-02 DAV: 2 -0.671220924160E+03 -0.13998E-03 -0.17032E-03 1632 0.686E-02 0.574E-02 DAV: 3 -0.671220913662E+03 0.10498E-04 -0.48169E-05 1760 0.134E-02 0.330E-02 DAV: 4 -0.671220912785E+03 0.87768E-06 -0.43936E-05 1600 0.123E-02 108 F= -.68079526E+03 E0= -.68079526E+03 d E =-.466061E-03 curvature: -0.53 expect dE=-0.815E-03 dE for cont linesearch -0.142E-05 trial: gam= 1.18606 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.145E-03 (trialstep = 0.217E+00) search vector abs. value= 0.129E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220997738E+03 -0.84076E-04 -0.83846E-02 1408 0.516E-01 0.879E-02 DAV: 2 -0.671221181732E+03 -0.18399E-03 -0.21268E-03 1600 0.772E-02 0.429E-02 DAV: 3 -0.671221171054E+03 0.10678E-04 -0.53234E-05 1760 0.144E-02 0.261E-02 DAV: 4 -0.671221168728E+03 0.23266E-05 -0.41539E-05 1600 0.125E-02 109 F= -.68079554E+03 E0= -.68079554E+03 d E =-.280520E-03 trial-energy change: -0.000281 1 .order -0.000279 -0.000368 -0.000189 step: 0.4460(harm= 0.4460) dis= 0.00221 next Energy= -680.795635 (dE=-0.379E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221139106E+03 0.31948E-04 -0.94641E-02 1408 0.547E-01 0.977E-02 DAV: 2 -0.671221347872E+03 -0.20877E-03 -0.25278E-03 1632 0.837E-02 0.501E-02 DAV: 3 -0.671221333177E+03 0.14695E-04 -0.69752E-05 1824 0.169E-02 0.303E-02 DAV: 4 -0.671221331117E+03 0.20597E-05 -0.60547E-05 1600 0.146E-02 110 F= -.68079572E+03 E0= -.68079572E+03 d E =-.468550E-03 curvature: -1.70 expect dE=-0.265E-02 dE for cont linesearch -0.176E-04 ZBRENT: increasing intervall opt : 0.9048 next Energy= -680.795659 (dE=-0.404E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220530287E+03 0.80289E-03 -0.37806E-01 1408 0.109E+00 0.192E-01 DAV: 2 -0.671221370098E+03 -0.83981E-03 -0.99906E-03 1568 0.167E-01 0.980E-02 DAV: 3 -0.671221314820E+03 0.55278E-04 -0.27458E-04 1792 0.333E-02 0.597E-02 DAV: 4 -0.671221302647E+03 0.12173E-04 -0.23877E-04 1664 0.290E-02 0.266E-02 DAV: 5 -0.671221299474E+03 0.31731E-05 -0.43330E-05 1824 0.134E-02 111 F= -.68079574E+03 E0= -.68079574E+03 d E =-.486990E-03 curvature: 6.22 expect dE= 0.303E-01 dE for cont linesearch 0.879E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6579 next Energy= -680.795763 (dE=-0.507E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221150794E+03 0.15185E-03 -0.10980E-01 1408 0.589E-01 0.101E-01 DAV: 2 -0.671221391709E+03 -0.24091E-03 -0.28313E-03 1600 0.891E-02 0.511E-02 DAV: 3 -0.671221378903E+03 0.12805E-04 -0.76613E-05 1728 0.171E-02 0.308E-02 DAV: 4 -0.671221377451E+03 0.14522E-05 -0.59532E-05 1600 0.147E-02 112 F= -.68079579E+03 E0= -.68079579E+03 d E =-.538210E-03 curvature: -2.75 expect dE=-0.740E-02 dE for cont linesearch -0.195E-04 trial: gam= 1.53112 g(F)= 0.269E-02 g(S)= 0.000E+00 ort = 0.303E-03 (trialstep = 0.116E+00) search vector abs. value= 0.339E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221612480E+03 -0.23358E-03 -0.64227E-02 1408 0.450E-01 0.649E-02 DAV: 2 -0.671221755020E+03 -0.14254E-03 -0.15991E-03 1600 0.667E-02 0.355E-02 DAV: 3 -0.671221748412E+03 0.66082E-05 -0.34692E-05 1792 0.115E-02 113 F= -.68079610E+03 E0= -.68079610E+03 d E =-.306859E-03 trial-energy change: -0.000307 1 .order -0.000319 -0.000367 -0.000271 step: 0.4468(harm= 0.4468) dis= 0.00364 next Energy= -680.796498 (dE=-0.705E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221484175E+03 0.27085E-03 -0.51957E-01 1408 0.128E+00 0.191E-01 DAV: 2 -0.671222593179E+03 -0.11090E-02 -0.12992E-02 1600 0.190E-01 0.105E-01 DAV: 3 -0.671222537491E+03 0.55688E-04 -0.33207E-04 1792 0.351E-02 0.652E-02 DAV: 4 -0.671222521632E+03 0.15859E-04 -0.26750E-04 1664 0.312E-02 0.285E-02 DAV: 5 -0.671222519609E+03 0.20226E-05 -0.46313E-05 1792 0.139E-02 114 F= -.68079669E+03 E0= -.68079669E+03 d E =-.894880E-03 curvature: -2.40 expect dE=-0.351E-02 dE for cont linesearch -0.103E-03 ZBRENT: increasing intervall opt : 1.1082 next Energy= -680.796741 (dE=-0.948E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671218535287E+03 0.39863E-02 -0.20861E+00 1408 0.256E+00 0.380E-01 DAV: 2 -0.671223175404E+03 -0.46401E-02 -0.53301E-02 1600 0.383E-01 0.204E-01 DAV: 3 -0.671222928547E+03 0.24686E-03 -0.12771E-03 1728 0.710E-02 0.126E-01 DAV: 4 -0.671222860548E+03 0.67999E-04 -0.11187E-03 1632 0.627E-02 0.562E-02 DAV: 5 -0.671222848348E+03 0.12200E-04 -0.19187E-04 1856 0.282E-02 0.249E-02 DAV: 6 -0.671222852837E+03 -0.44890E-05 -0.48527E-05 1600 0.122E-02 115 F= -.68079665E+03 E0= -.68079665E+03 d E =-.858624E-03 curvature: -1.23 expect dE=-0.936E-02 dE for cont linesearch -0.804E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7430 next Energy= -680.796867 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221561463E+03 0.12869E-02 -0.63513E-01 1408 0.141E+00 0.204E-01 DAV: 2 -0.671222962537E+03 -0.14011E-02 -0.16258E-02 1568 0.212E-01 0.116E-01 DAV: 3 -0.671222891134E+03 0.71403E-04 -0.40300E-04 1728 0.391E-02 0.734E-02 DAV: 4 -0.671222872927E+03 0.18207E-04 -0.35594E-04 1664 0.354E-02 0.324E-02 DAV: 5 -0.671222871111E+03 0.18159E-05 -0.59350E-05 1824 0.156E-02 116 F= -.68079687E+03 E0= -.68079687E+03 d E =-.108145E-02 curvature: -2.74 expect dE=-0.832E-02 dE for cont linesearch -0.210E-06 trial: gam= 1.17299 g(F)= 0.304E-02 g(S)= 0.000E+00 ort = 0.511E-04 (trialstep = 0.164E+00) search vector abs. value= 0.499E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671222995601E+03 -0.12267E-03 -0.19677E-01 1408 0.780E-01 0.117E-01 DAV: 2 -0.671223426300E+03 -0.43070E-03 -0.49240E-03 1600 0.116E-01 0.656E-02 DAV: 3 -0.671223401633E+03 0.24667E-04 -0.11497E-04 1792 0.213E-02 0.405E-02 DAV: 4 -0.671223394728E+03 0.69046E-05 -0.10606E-04 1664 0.199E-02 0.163E-02 DAV: 5 -0.671223393754E+03 0.97428E-06 -0.17649E-05 1664 0.869E-03 117 F= -.68079732E+03 E0= -.68079732E+03 d E =-.441713E-03 trial-energy change: -0.000442 1 .order -0.000440 -0.000510 -0.000371 step: 0.6039(harm= 0.6039) dis= 0.00608 next Energy= -680.797811 (dE=-0.936E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221196630E+03 0.21981E-02 -0.13981E+00 1408 0.208E+00 0.320E-01 DAV: 2 -0.671224293772E+03 -0.30971E-02 -0.35321E-02 1600 0.312E-01 0.174E-01 DAV: 3 -0.671224119861E+03 0.17391E-03 -0.82650E-04 1792 0.583E-02 0.106E-01 DAV: 4 -0.671224074302E+03 0.45558E-04 -0.77689E-04 1664 0.531E-02 0.441E-02 DAV: 5 -0.671224064233E+03 0.10069E-04 -0.13722E-04 1888 0.237E-02 0.210E-02 DAV: 6 -0.671224066113E+03 -0.18798E-05 -0.36664E-05 1600 0.103E-02 118 F= -.68079777E+03 E0= -.68079777E+03 d E =-.897262E-03 curvature: -4.86 expect dE=-0.135E-01 dE for cont linesearch -0.137E-04 trial: gam= 1.00679 g(F)= 0.278E-02 g(S)= 0.000E+00 ort =-0.376E-03 (trialstep = 0.239E+00) search vector abs. value= 0.526E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671223652731E+03 0.41150E-03 -0.42831E-01 1408 0.114E+00 0.169E-01 DAV: 2 -0.671224600979E+03 -0.94825E-03 -0.10678E-02 1600 0.171E-01 0.801E-02 DAV: 3 -0.671224551674E+03 0.49305E-04 -0.23495E-04 1696 0.312E-02 0.503E-02 DAV: 4 -0.671224538446E+03 0.13227E-04 -0.21625E-04 1664 0.288E-02 0.231E-02 DAV: 5 -0.671224537362E+03 0.10848E-05 -0.36977E-05 1760 0.125E-02 119 F= -.68079827E+03 E0= -.68079827E+03 d E =-.500964E-03 trial-energy change: -0.000501 1 .order -0.000486 -0.000574 -0.000398 step: 0.7797(harm= 0.7797) dis= 0.00823 next Energy= -680.798707 (dE=-0.935E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220273255E+03 0.42652E-02 -0.21742E+00 1408 0.258E+00 0.380E-01 DAV: 2 -0.671225070875E+03 -0.47976E-02 -0.54141E-02 1600 0.385E-01 0.183E-01 DAV: 3 -0.671224813425E+03 0.25745E-03 -0.12133E-03 1664 0.710E-02 0.115E-01 DAV: 4 -0.671224729842E+03 0.83584E-04 -0.11239E-03 1632 0.655E-02 0.529E-02 DAV: 5 -0.671224719027E+03 0.10814E-04 -0.19137E-04 1856 0.283E-02 0.263E-02 DAV: 6 -0.671224722153E+03 -0.31252E-05 -0.60066E-05 1600 0.135E-02 120 F= -.68079852E+03 E0= -.68079852E+03 d E =-.749957E-03 curvature: -8.55 expect dE=-0.550E-01 dE for cont linesearch -0.159E-03 ZBRENT: interpolating opt : 0.5782 next Energy= -680.798622 (dE=-0.849E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671224189626E+03 0.52940E-03 -0.30135E-01 1408 0.959E-01 0.139E-01 DAV: 2 -0.671224848370E+03 -0.65874E-03 -0.74773E-03 1600 0.143E-01 0.688E-02 DAV: 3 -0.671224818320E+03 0.30050E-04 -0.17620E-04 1792 0.266E-02 0.428E-02 DAV: 4 -0.671224813942E+03 0.43775E-05 -0.15475E-04 1664 0.241E-02 0.196E-02 DAV: 5 -0.671224814702E+03 -0.75923E-06 -0.24501E-05 1728 0.102E-02 121 F= -.68079859E+03 E0= -.68079859E+03 d E =-.819026E-03 curvature: -5.36 expect dE=-0.198E-01 dE for cont linesearch -0.230E-05 trial: gam= 1.13235 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.150E-03 (trialstep = 0.226E+00) search vector abs. value= 0.714E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671224414760E+03 0.39918E-03 -0.50265E-01 1408 0.124E+00 0.189E-01 DAV: 2 -0.671225539280E+03 -0.11245E-02 -0.12785E-02 1600 0.186E-01 0.105E-01 DAV: 3 -0.671225482031E+03 0.57249E-04 -0.29874E-04 1792 0.338E-02 0.672E-02 DAV: 4 -0.671225464678E+03 0.17353E-04 -0.28319E-04 1664 0.322E-02 0.283E-02 DAV: 5 -0.671225461903E+03 0.27747E-05 -0.47614E-05 1856 0.141E-02 122 F= -.68079931E+03 E0= -.68079931E+03 d E =-.716393E-03 trial-energy change: -0.000716 1 .order -0.000721 -0.000874 -0.000569 step: 0.6487(harm= 0.6487) dis= 0.00800 next Energy= -680.799845 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671222138314E+03 0.33264E-02 -0.17514E+00 1408 0.231E+00 0.357E-01 DAV: 2 -0.671226092320E+03 -0.39540E-02 -0.44966E-02 1600 0.348E-01 0.198E-01 DAV: 3 -0.671225894100E+03 0.19822E-03 -0.10479E-03 1760 0.640E-02 0.127E-01 DAV: 4 -0.671225833892E+03 0.60208E-04 -0.10232E-03 1632 0.608E-02 0.541E-02 DAV: 5 -0.671225821240E+03 0.12652E-04 -0.17439E-04 1888 0.270E-02 0.285E-02 DAV: 6 -0.671225824800E+03 -0.35601E-05 -0.49090E-05 1568 0.127E-02 123 F= -.68079980E+03 E0= -.68079980E+03 d E =-.120460E-02 curvature: -5.99 expect dE=-0.190E-01 dE for cont linesearch -0.228E-04 trial: gam= 1.08797 g(F)= 0.317E-02 g(S)= 0.000E+00 ort =-0.521E-03 (trialstep = 0.256E+00) search vector abs. value= 0.866E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671224757887E+03 0.10634E-02 -0.79418E-01 1408 0.155E+00 0.227E-01 DAV: 2 -0.671226553138E+03 -0.17953E-02 -0.20301E-02 1600 0.234E-01 0.120E-01 DAV: 3 -0.671226466559E+03 0.86579E-04 -0.46036E-04 1760 0.424E-02 0.762E-02 DAV: 4 -0.671226440099E+03 0.26460E-04 -0.42077E-04 1632 0.392E-02 0.342E-02 DAV: 5 -0.671226437177E+03 0.29219E-05 -0.69078E-05 1792 0.170E-02 124 F= -.68080038E+03 E0= -.68080038E+03 d E =-.589113E-03 trial-energy change: -0.000589 1 .order -0.000549 -0.000666 -0.000432 step: 0.7301(harm= 0.7301) dis= 0.01007 next Energy= -680.800745 (dE=-0.949E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671220970125E+03 0.54700E-02 -0.27040E+00 1408 0.285E+00 0.417E-01 DAV: 2 -0.671227056585E+03 -0.60865E-02 -0.68919E-02 1600 0.431E-01 0.222E-01 DAV: 3 -0.671226757786E+03 0.29880E-03 -0.15814E-03 1760 0.786E-02 0.143E-01 DAV: 4 -0.671226656598E+03 0.10119E-03 -0.14603E-03 1632 0.728E-02 0.642E-02 DAV: 5 -0.671226642080E+03 0.14518E-04 -0.24163E-04 1856 0.317E-02 0.320E-02 DAV: 6 -0.671226648268E+03 -0.61879E-05 -0.72246E-05 1600 0.151E-02 125 F= -.68080055E+03 E0= -.68080055E+03 d E =-.752395E-03 curvature: -12.16 expect dE=-0.740E-01 dE for cont linesearch -0.287E-03 ZBRENT: interpolating opt : 0.5128 next Energy= -680.800704 (dE=-0.908E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671225523542E+03 0.11185E-02 -0.56719E-01 1408 0.131E+00 0.190E-01 DAV: 2 -0.671226783103E+03 -0.12596E-02 -0.14299E-02 1600 0.197E-01 0.102E-01 DAV: 3 -0.671226723715E+03 0.59388E-04 -0.33687E-04 1760 0.361E-02 0.639E-02 DAV: 4 -0.671226708723E+03 0.14992E-04 -0.30003E-04 1664 0.329E-02 0.285E-02 DAV: 5 -0.671226707431E+03 0.12915E-05 -0.47869E-05 1824 0.141E-02 126 F= -.68080063E+03 E0= -.68080063E+03 d E =-.834204E-03 curvature: -6.58 expect dE=-0.207E-01 dE for cont linesearch -0.405E-05 trial: gam= 0.75353 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.231E-03 (trialstep = 0.308E+00) search vector abs. value= 0.527E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671226227094E+03 0.48163E-03 -0.70223E-01 1408 0.145E+00 0.218E-01 DAV: 2 -0.671227785688E+03 -0.15586E-02 -0.17792E-02 1600 0.219E-01 0.114E-01 DAV: 3 -0.671227703017E+03 0.82671E-04 -0.42769E-04 1728 0.403E-02 0.724E-02 DAV: 4 -0.671227676252E+03 0.26765E-04 -0.39624E-04 1664 0.379E-02 0.316E-02 DAV: 5 -0.671227672262E+03 0.39898E-05 -0.67895E-05 1824 0.163E-02 127 F= -.68080142E+03 E0= -.68080142E+03 d E =-.794571E-03 trial-energy change: -0.000795 1 .order -0.000790 -0.001019 -0.000562 step: 0.6851(harm= 0.6851) dis= 0.00735 next Energy= -680.801765 (dE=-0.114E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671225992613E+03 0.16836E-02 -0.10539E+00 1408 0.178E+00 0.272E-01 DAV: 2 -0.671228354115E+03 -0.23615E-02 -0.27016E-02 1600 0.270E-01 0.139E-01 DAV: 3 -0.671228229320E+03 0.12480E-03 -0.64510E-04 1728 0.508E-02 0.878E-02 DAV: 4 -0.671228195550E+03 0.33771E-04 -0.62057E-04 1664 0.470E-02 0.396E-02 DAV: 5 -0.671228188337E+03 0.72121E-05 -0.10652E-04 1824 0.206E-02 0.184E-02 DAV: 6 -0.671228190082E+03 -0.17443E-05 -0.30638E-05 1600 0.928E-03 128 F= -.68080173E+03 E0= -.68080173E+03 d E =-.110189E-02 curvature: -5.44 expect dE=-0.200E-01 dE for cont linesearch -0.122E-04 trial: gam= 1.38458 g(F)= 0.367E-02 g(S)= 0.000E+00 ort =-0.344E-03 (trialstep = 0.195E+00) search vector abs. value= 0.104E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671227743161E+03 0.44518E-03 -0.53071E-01 1408 0.126E+00 0.189E-01 DAV: 2 -0.671228936567E+03 -0.11934E-02 -0.13672E-02 1600 0.190E-01 0.102E-01 DAV: 3 -0.671228878313E+03 0.58254E-04 -0.33197E-04 1696 0.353E-02 0.645E-02 DAV: 4 -0.671228863554E+03 0.14759E-04 -0.30371E-04 1632 0.325E-02 0.290E-02 DAV: 5 -0.671228861412E+03 0.21424E-05 -0.50530E-05 1792 0.142E-02 129 F= -.68080229E+03 E0= -.68080229E+03 d E =-.555476E-03 trial-energy change: -0.000555 1 .order -0.000537 -0.000621 -0.000453 step: 0.7176(harm= 0.7176) dis= 0.01088 next Energy= -680.802877 (dE=-0.114E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671221457300E+03 0.74063E-02 -0.38233E+00 1408 0.339E+00 0.513E-01 DAV: 2 -0.671230020132E+03 -0.85628E-02 -0.98382E-02 1600 0.511E-01 0.274E-01 DAV: 3 -0.671229586791E+03 0.43334E-03 -0.24287E-03 1696 0.958E-02 0.170E-01 DAV: 4 -0.671229462713E+03 0.12408E-03 -0.21806E-03 1632 0.862E-02 0.771E-02 DAV: 5 -0.671229438416E+03 0.24297E-04 -0.35990E-04 1920 0.376E-02 0.348E-02 DAV: 6 -0.671229445432E+03 -0.70157E-05 -0.10039E-04 1600 0.169E-02 0.123E-02 DAV: 7 -0.671229447418E+03 -0.19862E-05 -0.70030E-06 1376 0.578E-03 130 F= -.68080256E+03 E0= -.68080256E+03 d E =-.827637E-03 curvature: -11.65 expect dE=-0.625E-01 dE for cont linesearch -0.194E-03 ZBRENT: interpolating opt : 0.5287 next Energy= -680.802684 (dE=-0.952E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671228408121E+03 0.10373E-02 -0.49784E-01 1408 0.122E+00 0.180E-01 DAV: 2 -0.671229515661E+03 -0.11075E-02 -0.12911E-02 1600 0.185E-01 0.101E-01 DAV: 3 -0.671229466202E+03 0.49458E-04 -0.33252E-04 1792 0.346E-02 0.651E-02 DAV: 4 -0.671229455438E+03 0.10764E-04 -0.29763E-04 1664 0.318E-02 0.294E-02 DAV: 5 -0.671229454380E+03 0.10584E-05 -0.48436E-05 1824 0.137E-02 131 F= -.68080268E+03 E0= -.68080268E+03 d E =-.948233E-03 curvature: -7.45 expect dE=-0.226E-01 dE for cont linesearch -0.724E-08 trial: gam= 0.64236 g(F)= 0.303E-02 g(S)= 0.000E+00 ort =-0.100E-04 (trialstep = 0.261E+00) search vector abs. value= 0.458E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671229163055E+03 0.29238E-03 -0.42090E-01 1408 0.113E+00 0.176E-01 DAV: 2 -0.671230109692E+03 -0.94664E-03 -0.10962E-02 1600 0.173E-01 0.944E-02 DAV: 3 -0.671230058531E+03 0.51161E-04 -0.28067E-04 1696 0.324E-02 0.596E-02 DAV: 4 -0.671230042956E+03 0.15575E-04 -0.22507E-04 1664 0.281E-02 0.266E-02 DAV: 5 -0.671230040969E+03 0.19863E-05 -0.37789E-05 1824 0.125E-02 132 F= -.68080327E+03 E0= -.68080327E+03 d E =-.588762E-03 trial-energy change: -0.000589 1 .order -0.000593 -0.000790 -0.000395 step: 0.5234(harm= 0.5234) dis= 0.00525 next Energy= -680.803471 (dE=-0.791E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671229322752E+03 0.72020E-03 -0.42023E-01 1408 0.113E+00 0.179E-01 DAV: 2 -0.671230276458E+03 -0.95371E-03 -0.11080E-02 1600 0.174E-01 0.938E-02 DAV: 3 -0.671230225910E+03 0.50548E-04 -0.28219E-04 1696 0.332E-02 0.590E-02 DAV: 4 -0.671230213980E+03 0.11929E-04 -0.23580E-04 1664 0.285E-02 0.271E-02 DAV: 5 -0.671230211697E+03 0.22831E-05 -0.40576E-05 1888 0.129E-02 133 F= -.68080344E+03 E0= -.68080344E+03 d E =-.761006E-03 curvature: -3.96 expect dE=-0.101E-01 dE for cont linesearch -0.371E-06 trial: gam= 0.92789 g(F)= 0.255E-02 g(S)= 0.000E+00 ort =-0.654E-04 (trialstep = 0.314E+00) search vector abs. value= 0.419E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671229505647E+03 0.70833E-03 -0.57395E-01 1408 0.131E+00 0.207E-01 DAV: 2 -0.671230790225E+03 -0.12846E-02 -0.14866E-02 1600 0.201E-01 0.120E-01 DAV: 3 -0.671230724154E+03 0.66071E-04 -0.36804E-04 1760 0.369E-02 0.774E-02 DAV: 4 -0.671230704556E+03 0.19598E-04 -0.37735E-04 1632 0.366E-02 0.325E-02 DAV: 5 -0.671230700446E+03 0.41105E-05 -0.63957E-05 1792 0.160E-02 134 F= -.68080400E+03 E0= -.68080400E+03 d E =-.562583E-03 trial-energy change: -0.000563 1 .order -0.000577 -0.000783 -0.000371 step: 0.5960(harm= 0.5960) dis= 0.00569 next Energy= -680.804184 (dE=-0.743E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671229820209E+03 0.88435E-03 -0.46412E-01 1408 0.118E+00 0.187E-01 DAV: 2 -0.671230865136E+03 -0.10449E-02 -0.12134E-02 1600 0.181E-01 0.108E-01 DAV: 3 -0.671230811029E+03 0.54107E-04 -0.30165E-04 1760 0.337E-02 0.695E-02 DAV: 4 -0.671230795901E+03 0.15128E-04 -0.30973E-04 1632 0.332E-02 0.296E-02 DAV: 5 -0.671230792458E+03 0.34422E-05 -0.51895E-05 1792 0.146E-02 135 F= -.68080416E+03 E0= -.68080416E+03 d E =-.720282E-03 curvature: -5.00 expect dE=-0.131E-01 dE for cont linesearch -0.317E-07 trial: gam= 0.93041 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.163E-04 (trialstep = 0.370E+00) search vector abs. value= 0.389E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671230076722E+03 0.71918E-03 -0.74972E-01 1408 0.151E+00 0.234E-01 DAV: 2 -0.671231742760E+03 -0.16660E-02 -0.19065E-02 1600 0.228E-01 0.113E-01 DAV: 3 -0.671231653327E+03 0.89433E-04 -0.45922E-04 1728 0.437E-02 0.695E-02 DAV: 4 -0.671231629914E+03 0.23412E-04 -0.39805E-04 1664 0.384E-02 0.319E-02 DAV: 5 -0.671231625706E+03 0.42081E-05 -0.66896E-05 1824 0.167E-02 136 F= -.68080481E+03 E0= -.68080481E+03 d E =-.650259E-03 trial-energy change: -0.000650 1 .order -0.000668 -0.000976 -0.000360 step: 0.5869(harm= 0.5869) dis= 0.00539 next Energy= -680.804935 (dE=-0.774E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671231290321E+03 0.33959E-03 -0.25600E-01 1408 0.881E-01 0.138E-01 DAV: 2 -0.671231858289E+03 -0.56797E-03 -0.65100E-03 1600 0.133E-01 0.662E-02 DAV: 3 -0.671231827503E+03 0.30786E-04 -0.15501E-04 1728 0.258E-02 0.405E-02 DAV: 4 -0.671231821918E+03 0.55852E-05 -0.13847E-04 1664 0.227E-02 0.188E-02 DAV: 5 -0.671231821087E+03 0.83170E-06 -0.23112E-05 1696 0.101E-02 137 F= -.68080490E+03 E0= -.68080490E+03 d E =-.737945E-03 curvature: -4.33 expect dE=-0.108E-01 dE for cont linesearch -0.161E-06 trial: gam= 1.00051 g(F)= 0.250E-02 g(S)= 0.000E+00 ort =-0.381E-04 (trialstep = 0.389E+00) search vector abs. value= 0.413E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671231073093E+03 0.74883E-03 -0.88990E-01 1408 0.165E+00 0.248E-01 DAV: 2 -0.671233014741E+03 -0.19416E-02 -0.22094E-02 1600 0.247E-01 0.131E-01 DAV: 3 -0.671232910775E+03 0.10397E-03 -0.51705E-04 1728 0.460E-02 0.813E-02 DAV: 4 -0.671232883535E+03 0.27240E-04 -0.47211E-04 1632 0.426E-02 0.349E-02 DAV: 5 -0.671232879012E+03 0.45231E-05 -0.82262E-05 1856 0.188E-02 138 F= -.68080555E+03 E0= -.68080555E+03 d E =-.647740E-03 trial-energy change: -0.000648 1 .order -0.000666 -0.000958 -0.000373 step: 0.6373(harm= 0.6373) dis= 0.00605 next Energy= -680.805684 (dE=-0.785E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671232499361E+03 0.38417E-03 -0.36216E-01 1408 0.105E+00 0.160E-01 DAV: 2 -0.671233295442E+03 -0.79608E-03 -0.90687E-03 1600 0.158E-01 0.839E-02 DAV: 3 -0.671233252908E+03 0.42534E-04 -0.21111E-04 1728 0.300E-02 0.523E-02 DAV: 4 -0.671233244757E+03 0.81511E-05 -0.20060E-04 1632 0.278E-02 0.229E-02 DAV: 5 -0.671233243283E+03 0.14736E-05 -0.35202E-05 1856 0.125E-02 139 F= -.68080565E+03 E0= -.68080565E+03 d E =-.749983E-03 curvature: -5.35 expect dE=-0.145E-01 dE for cont linesearch -0.106E-06 trial: gam= 1.01771 g(F)= 0.270E-02 g(S)= 0.000E+00 ort =-0.287E-04 (trialstep = 0.399E+00) search vector abs. value= 0.455E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671232101116E+03 0.11436E-02 -0.10244E+00 1408 0.178E+00 0.276E-01 DAV: 2 -0.671234366121E+03 -0.22650E-02 -0.25814E-02 1600 0.269E-01 0.147E-01 DAV: 3 -0.671234245492E+03 0.12063E-03 -0.61124E-04 1760 0.502E-02 0.898E-02 DAV: 4 -0.671234217334E+03 0.28158E-04 -0.53368E-04 1632 0.446E-02 0.380E-02 DAV: 5 -0.671234211656E+03 0.56780E-05 -0.93483E-05 1920 0.202E-02 140 F= -.68080629E+03 E0= -.68080629E+03 d E =-.636561E-03 trial-energy change: -0.000637 1 .order -0.000664 -0.001067 -0.000262 step: 0.5289(harm= 0.5289) dis= 0.00528 next Energy= -680.806357 (dE=-0.707E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671234127610E+03 0.89724E-04 -0.10817E-01 1408 0.578E-01 0.911E-02 DAV: 2 -0.671234369357E+03 -0.24175E-03 -0.27568E-03 1568 0.874E-02 0.481E-02 DAV: 3 -0.671234357278E+03 0.12079E-04 -0.63820E-05 1792 0.167E-02 0.295E-02 DAV: 4 -0.671234357160E+03 0.11796E-06 -0.59898E-05 1600 0.150E-02 141 F= -.68080632E+03 E0= -.68080632E+03 d E =-.673867E-03 curvature: -4.50 expect dE=-0.935E-02 dE for cont linesearch -0.256E-04 ZBRENT: interpolating opt : 0.4722 next Energy= -680.806338 (dE=-0.688E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671234264655E+03 0.92623E-04 -0.20564E-02 1504 0.253E-01 0.357E-02 DAV: 2 -0.671234310684E+03 -0.46029E-04 -0.49661E-04 1632 0.374E-02 0.183E-02 DAV: 3 -0.671234309468E+03 0.12160E-05 -0.85685E-06 1440 0.602E-03 142 F= -.68080632E+03 E0= -.68080632E+03 d E =-.673342E-03 curvature: -2.54 expect dE=-0.430E-02 dE for cont linesearch -0.264E-05 trial: gam= 0.55170 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.414E+00) search vector abs. value= 0.158E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671234073306E+03 0.23738E-03 -0.38574E-01 1408 0.111E+00 0.193E-01 DAV: 2 -0.671234939841E+03 -0.86654E-03 -0.10061E-02 1600 0.171E-01 0.995E-02 DAV: 3 -0.671234886597E+03 0.53244E-04 -0.25135E-04 1792 0.325E-02 0.612E-02 DAV: 4 -0.671234874595E+03 0.12002E-04 -0.22322E-04 1664 0.287E-02 0.254E-02 DAV: 5 -0.671234871436E+03 0.31591E-05 -0.41376E-05 1728 0.137E-02 143 F= -.68080679E+03 E0= -.68080679E+03 d E =-.471521E-03 trial-energy change: -0.000472 1 .order -0.000485 -0.000750 -0.000220 step: 0.5853(harm= 0.5853) dis= 0.00343 next Energy= -680.806854 (dE=-0.531E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671234810951E+03 0.63644E-04 -0.66001E-02 1408 0.459E-01 0.817E-02 DAV: 2 -0.671234957853E+03 -0.14690E-03 -0.17264E-03 1600 0.709E-02 0.413E-02 DAV: 3 -0.671234949055E+03 0.87986E-05 -0.42711E-05 1792 0.138E-02 144 F= -.68080683E+03 E0= -.68080683E+03 d E =-.511367E-03 curvature: -2.54 expect dE=-0.447E-02 dE for cont linesearch -0.102E-05 trial: gam= 1.16331 g(F)= 0.176E-02 g(S)= 0.000E+00 ort =-0.796E-04 (trialstep = 0.308E+00) search vector abs. value= 0.229E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671234799585E+03 0.15827E-03 -0.31858E-01 1408 0.101E+00 0.165E-01 DAV: 2 -0.671235454706E+03 -0.65512E-03 -0.78363E-03 1600 0.151E-01 0.997E-02 DAV: 3 -0.671235421716E+03 0.32990E-04 -0.22177E-04 1792 0.280E-02 0.631E-02 DAV: 4 -0.671235412729E+03 0.89872E-05 -0.21229E-04 1632 0.288E-02 0.236E-02 DAV: 5 -0.671235410944E+03 0.17848E-05 -0.37788E-05 1856 0.124E-02 145 F= -.68080722E+03 E0= -.68080722E+03 d E =-.386636E-03 trial-energy change: -0.000387 1 .order -0.000378 -0.000514 -0.000243 step: 0.5856(harm= 0.5856) dis= 0.00417 next Energy= -680.807322 (dE=-0.488E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671235053568E+03 0.35916E-03 -0.25909E-01 1408 0.909E-01 0.148E-01 DAV: 2 -0.671235618628E+03 -0.56506E-03 -0.66093E-03 1600 0.137E-01 0.876E-02 DAV: 3 -0.671235587292E+03 0.31335E-04 -0.16964E-04 1824 0.257E-02 0.553E-02 DAV: 4 -0.671235580886E+03 0.64060E-05 -0.18772E-04 1632 0.266E-02 0.216E-02 DAV: 5 -0.671235578624E+03 0.22627E-05 -0.32583E-05 1792 0.116E-02 146 F= -.68080732E+03 E0= -.68080732E+03 d E =-.486757E-03 curvature: -4.03 expect dE=-0.597E-02 dE for cont linesearch -0.356E-06 trial: gam= 0.74079 g(F)= 0.148E-02 g(S)= 0.000E+00 ort =-0.450E-04 (trialstep = 0.364E+00) search vector abs. value= 0.140E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671235434543E+03 0.14634E-03 -0.26448E-01 1408 0.932E-01 0.157E-01 DAV: 2 -0.671236020347E+03 -0.58580E-03 -0.68362E-03 1568 0.142E-01 0.741E-02 DAV: 3 -0.671235985294E+03 0.35053E-04 -0.17901E-04 1728 0.278E-02 0.456E-02 DAV: 4 -0.671235978098E+03 0.71957E-05 -0.14029E-04 1664 0.236E-02 0.199E-02 DAV: 5 -0.671235976334E+03 0.17637E-05 -0.26755E-05 1728 0.111E-02 147 F= -.68080766E+03 E0= -.68080766E+03 d E =-.334810E-03 trial-energy change: -0.000335 1 .order -0.000341 -0.000527 -0.000155 step: 0.5150(harm= 0.5150) dis= 0.00293 next Energy= -680.807694 (dE=-0.373E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671235936093E+03 0.42005E-04 -0.45564E-02 1408 0.387E-01 0.659E-02 DAV: 2 -0.671236036921E+03 -0.10083E-03 -0.11678E-03 1568 0.587E-02 0.310E-02 DAV: 3 -0.671236030889E+03 0.60321E-05 -0.28531E-05 1696 0.115E-02 148 F= -.68080768E+03 E0= -.68080768E+03 d E =-.363264E-03 curvature: -2.49 expect dE=-0.322E-02 dE for cont linesearch -0.476E-06 trial: gam= 0.81757 g(F)= 0.129E-02 g(S)= 0.000E+00 ort =-0.517E-04 (trialstep = 0.394E+00) search vector abs. value= 0.106E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671235913679E+03 0.12324E-03 -0.23418E-01 1408 0.875E-01 0.174E-01 DAV: 2 -0.671236405475E+03 -0.49180E-03 -0.59419E-03 1600 0.134E-01 0.971E-02 DAV: 3 -0.671236374610E+03 0.30865E-04 -0.17498E-04 1792 0.264E-02 0.560E-02 DAV: 4 -0.671236370532E+03 0.40781E-05 -0.14197E-04 1664 0.238E-02 0.191E-02 DAV: 5 -0.671236368346E+03 0.21857E-05 -0.26158E-05 1760 0.111E-02 149 F= -.68080802E+03 E0= -.68080802E+03 d E =-.334381E-03 trial-energy change: -0.000334 1 .order -0.000330 -0.000493 -0.000168 step: 0.5979(harm= 0.5979) dis= 0.00307 next Energy= -680.808058 (dE=-0.374E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236278689E+03 0.91843E-04 -0.63038E-02 1408 0.454E-01 0.902E-02 DAV: 2 -0.671236420258E+03 -0.14157E-03 -0.16652E-03 1632 0.700E-02 0.498E-02 DAV: 3 -0.671236410279E+03 0.99789E-05 -0.42609E-05 1824 0.140E-02 150 F= -.68080806E+03 E0= -.68080806E+03 d E =-.374807E-03 curvature: -2.52 expect dE=-0.296E-02 dE for cont linesearch -0.615E-06 trial: gam= 0.90128 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.507E-04 (trialstep = 0.435E+00) search vector abs. value= 0.966E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236087209E+03 0.33305E-03 -0.25065E-01 1408 0.912E-01 0.162E-01 DAV: 2 -0.671236617441E+03 -0.53023E-03 -0.63553E-03 1600 0.140E-01 0.771E-02 DAV: 3 -0.671236589245E+03 0.28196E-04 -0.17919E-04 1728 0.276E-02 0.441E-02 DAV: 4 -0.671236584567E+03 0.46785E-05 -0.10664E-04 1664 0.210E-02 0.184E-02 DAV: 5 -0.671236584322E+03 0.24462E-06 -0.18289E-05 1632 0.101E-02 151 F= -.68080836E+03 E0= -.68080836E+03 d E =-.301354E-03 trial-energy change: -0.000301 1 .order -0.000294 -0.000489 -0.000099 step: 0.5453(harm= 0.5453) dis= 0.00277 next Energy= -680.808366 (dE=-0.307E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236529424E+03 0.55143E-04 -0.16215E-02 1536 0.232E-01 0.418E-02 DAV: 2 -0.671236566229E+03 -0.36805E-04 -0.42361E-04 1632 0.358E-02 0.196E-02 DAV: 3 -0.671236564241E+03 0.19879E-05 -0.89355E-06 1408 0.727E-03 152 F= -.68080837E+03 E0= -.68080837E+03 d E =-.313567E-03 curvature: -2.34 expect dE=-0.281E-02 dE for cont linesearch -0.962E-07 trial: gam= 1.00400 g(F)= 0.120E-02 g(S)= 0.000E+00 ort =-0.199E-04 (trialstep = 0.405E+00) search vector abs. value= 0.109E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236109705E+03 0.45652E-03 -0.25561E-01 1408 0.924E-01 0.154E-01 DAV: 2 -0.671236652708E+03 -0.54300E-03 -0.63505E-03 1568 0.140E-01 0.887E-02 DAV: 3 -0.671236623250E+03 0.29458E-04 -0.16507E-04 1792 0.260E-02 0.558E-02 DAV: 4 -0.671236616382E+03 0.68687E-05 -0.15693E-04 1664 0.261E-02 0.194E-02 DAV: 5 -0.671236614710E+03 0.16713E-05 -0.28185E-05 1664 0.117E-02 153 F= -.68080870E+03 E0= -.68080870E+03 d E =-.330404E-03 trial-energy change: -0.000330 1 .order -0.000333 -0.000478 -0.000187 step: 0.6650(harm= 0.6650) dis= 0.00370 next Energy= -680.808765 (dE=-0.393E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236272369E+03 0.34401E-03 -0.10545E-01 1408 0.593E-01 0.100E-01 DAV: 2 -0.671236504787E+03 -0.23242E-03 -0.26962E-03 1600 0.906E-02 0.572E-02 DAV: 3 -0.671236491785E+03 0.13002E-04 -0.65922E-05 1824 0.172E-02 0.358E-02 DAV: 4 -0.671236490274E+03 0.15110E-05 -0.69120E-05 1664 0.172E-02 154 F= -.68080876E+03 E0= -.68080876E+03 d E =-.385568E-03 curvature: -3.07 expect dE=-0.381E-02 dE for cont linesearch -0.184E-04 ZBRENT: interpolating opt : 0.5723 next Energy= -680.808770 (dE=-0.397E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236521760E+03 -0.29975E-04 -0.13242E-02 1568 0.211E-01 0.313E-02 DAV: 2 -0.671236550746E+03 -0.28986E-04 -0.31262E-04 1664 0.311E-02 0.174E-02 DAV: 3 -0.671236549690E+03 0.10557E-05 -0.45462E-06 1248 0.488E-03 155 F= -.68080875E+03 E0= -.68080875E+03 d E =-.381002E-03 curvature: -1.97 expect dE=-0.188E-02 dE for cont linesearch -0.334E-05 trial: gam= 0.65620 g(F)= 0.950E-03 g(S)= 0.000E+00 ort = 0.136E-03 (trialstep = 0.438E+00) search vector abs. value= 0.582E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236307124E+03 0.24362E-03 -0.15978E-01 1408 0.738E-01 0.133E-01 DAV: 2 -0.671236662621E+03 -0.35550E-03 -0.41008E-03 1600 0.113E-01 0.709E-02 DAV: 3 -0.671236638305E+03 0.24316E-04 -0.10839E-04 1760 0.217E-02 0.413E-02 DAV: 4 -0.671236632034E+03 0.62706E-05 -0.77079E-05 1632 0.180E-02 156 F= -.68080901E+03 E0= -.68080901E+03 d E =-.254765E-03 trial-energy change: -0.000255 1 .order -0.000220 -0.000456 0.000015 step: 0.4246(harm= 0.4246) dis= 0.00176 next Energy= -680.808974 (dE=-0.221E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236634403E+03 0.39018E-05 -0.15515E-04 1632 0.242E-02 0.679E-03 DAV: 2 -0.671236635283E+03 -0.88026E-06 -0.94540E-06 1504 0.578E-03 157 F= -.68080901E+03 E0= -.68080901E+03 d E =-.252564E-03 curvature: -1.19 expect dE=-0.606E-03 dE for cont linesearch -0.586E-05 ZBRENT: interpolating opt : 0.4361 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236632335E+03 0.20678E-05 -0.11073E-04 1600 0.196E-02 0.513E-03 DAV: 2 -0.671236632781E+03 -0.44587E-06 -0.20388E-06 1152 0.324E-03 158 F= -.68080901E+03 E0= -.68080901E+03 d E =-.254601E-03 curvature: -0.01 expect dE=-0.428E-05 dE for cont linesearch -0.238E-07 ZBRENT: interpolating opt : 0.4380 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236632589E+03 -0.25402E-06 -0.18984E-06 1152 0.327E-03 0.156E-03 DAV: 2 -0.671236632827E+03 -0.23820E-06 0.71270E-07 1152 0.105E-03 159 F= -.68080901E+03 E0= -.68080901E+03 d E =-.255371E-03 curvature: -0.00 expect dE=-0.147E-05 dE for cont linesearch -0.694E-08 ZBRENT: interpolating opt : 0.4383 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236633094E+03 -0.50478E-06 0.78351E-07 1152 0.834E-04 0.466E-04 DAV: 2 -0.671236633274E+03 -0.18022E-06 0.91519E-07 1184 0.377E-04 160 F= -.68080901E+03 E0= -.68080901E+03 d E =-.255964E-03 curvature: -0.00 expect dE=-0.376E-06 dE for cont linesearch -0.195E-08 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236633472E+03 -0.37847E-06 0.93002E-07 1120 0.265E-04 0.224E-04 DAV: 2 -0.671236633600E+03 -0.12799E-06 0.94064E-07 1152 0.157E-04 161 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256322E-03 curvature: -0.00 expect dE=-0.710E-07 dE for cont linesearch -0.382E-09 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236633774E+03 -0.30122E-06 0.94286E-07 1120 0.140E-04 0.952E-05 DAV: 2 -0.671236633859E+03 -0.85493E-07 0.94544E-07 1120 0.911E-05 162 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256588E-03 curvature: -0.00 expect dE=-0.141E-07 dE for cont linesearch -0.765E-10 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236633950E+03 -0.17606E-06 0.94606E-07 1152 0.692E-05 0.544E-05 DAV: 2 -0.671236634005E+03 -0.55123E-07 0.94648E-07 1120 0.511E-05 163 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256735E-03 curvature: -0.00 expect dE=-0.286E-08 dE for cont linesearch -0.156E-10 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236634071E+03 -0.12114E-06 0.94697E-07 1152 0.469E-05 0.325E-05 DAV: 2 -0.671236634107E+03 -0.35783E-07 0.94747E-07 1056 0.345E-05 164 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256837E-03 curvature: -0.00 expect dE=-0.586E-09 dE for cont linesearch -0.319E-11 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236634146E+03 -0.75022E-07 0.94724E-07 1120 0.298E-05 0.209E-05 DAV: 2 -0.671236634171E+03 -0.25429E-07 0.94702E-07 1056 0.229E-05 165 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256902E-03 curvature: -0.00 expect dE=-0.120E-09 dE for cont linesearch -0.654E-12 ZBRENT: interpolating opt : 0.4384 next Energy= -680.809008 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236634197E+03 -0.51048E-07 0.94758E-07 1120 0.213E-05 0.139E-05 DAV: 2 -0.671236634212E+03 -0.15243E-07 0.94747E-07 1056 0.163E-05 166 F= -.68080901E+03 E0= -.68080901E+03 d E =-.256942E-03 curvature: -0.00 expect dE=-0.247E-10 dE for cont linesearch -0.134E-12 ZBRENT: accuracy reached opt : 0.0000 next Energy= 0.000000 (dE= 0.681E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671236232621E+03 0.40158E-03 -0.15895E-01 1408 0.735E-01 0.134E-01 DAV: 2 -0.671236579256E+03 -0.34664E-03 -0.40295E-03 1600 0.112E-01 0.710E-02 DAV: 3 -0.671236557084E+03 0.22172E-04 -0.10913E-04 1760 0.217E-02 0.409E-02 DAV: 4 -0.671236551868E+03 0.52169E-05 -0.74257E-05 1600 0.178E-02 167 F= -.68080876E+03 E0= -.68080876E+03 d E =-.217710E-05 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | ZBRENT: fatal error in bracketing | | please rerun with smaller EDIFF, or copy CONTCAR | | to POSCAR and continue | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | ----------------------------------------------------------------------------- ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/medea/MD/TaskServer/Tasks/localhost-32000-task00070" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/TaskServer/Tools/vasp6.3.2/Linux-x86_64" "/home/medea/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 32 "/home/medea/MD/TaskServer/Tools/vasp6.3.2/Linux-x86_64/vasp_std" 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 *****************************