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 0.614859425023E+04 0.61486E+04 -0.26849E+05 1408 0.161E+03 DAV: 2 0.320627539070E+03 -0.58280E+04 -0.56395E+04 1984 0.354E+02 DAV: 3 -0.722419390606E+03 -0.10430E+04 -0.10398E+04 1728 0.150E+02 DAV: 4 -0.751278937720E+03 -0.28860E+02 -0.28769E+02 1792 0.290E+01 DAV: 5 -0.752403401932E+03 -0.11245E+01 -0.11238E+01 2336 0.422E+00 0.126E+02 DAV: 6 -0.669236386238E+03 0.83167E+02 -0.37094E+02 1728 0.291E+01 0.753E+01 DAV: 7 -0.665903464952E+03 0.33329E+01 -0.22897E+01 1792 0.882E+00 0.122E+01 DAV: 8 -0.664772500252E+03 0.11310E+01 -0.24043E+00 1856 0.371E+00 0.424E+00 DAV: 9 -0.665374709030E+03 -0.60221E+00 -0.13897E+01 1728 0.278E+00 0.135E+01 DAV: 10 -0.664676605123E+03 0.69810E+00 -0.40813E+00 1696 0.109E+00 0.502E+00 DAV: 11 -0.664595956341E+03 0.80649E-01 -0.14353E+00 1984 0.754E-01 0.626E+00 DAV: 12 -0.664414936895E+03 0.18102E+00 -0.53813E-01 1664 0.540E-01 0.288E+00 DAV: 13 -0.664432133333E+03 -0.17196E-01 -0.78012E-01 1664 0.632E-01 0.284E+00 DAV: 14 -0.664399263908E+03 0.32869E-01 -0.83946E-01 1696 0.595E-01 0.136E+00 DAV: 15 -0.664400868912E+03 -0.16050E-02 -0.30530E-02 1664 0.277E-01 0.105E+00 DAV: 16 -0.664402199611E+03 -0.13307E-02 -0.16045E-02 1824 0.148E-01 0.623E-01 DAV: 17 -0.664413536146E+03 -0.11337E-01 -0.25853E-02 1664 0.184E-01 0.396E-01 DAV: 18 -0.664420355232E+03 -0.68191E-02 -0.98042E-03 1696 0.154E-01 0.312E-01 DAV: 19 -0.664425025819E+03 -0.46706E-02 -0.28983E-03 1632 0.112E-01 0.208E-01 DAV: 20 -0.664427831684E+03 -0.28059E-02 -0.12507E-03 1728 0.650E-02 0.121E-01 DAV: 21 -0.664428855373E+03 -0.10237E-02 -0.57539E-04 1440 0.295E-02 0.594E-02 DAV: 22 -0.664431351860E+03 -0.24965E-02 -0.13537E-03 1344 0.495E-02 0.172E-01 DAV: 23 -0.664432062400E+03 -0.71054E-03 -0.10558E-03 1312 0.357E-02 0.676E-02 DAV: 24 -0.664432413891E+03 -0.35149E-03 -0.94861E-05 1088 0.176E-02 0.329E-02 DAV: 25 -0.664433049571E+03 -0.63568E-03 -0.10233E-04 1120 0.169E-02 0.211E-02 DAV: 26 -0.664433402136E+03 -0.35256E-03 -0.38559E-05 1120 0.981E-03 0.210E-02 DAV: 27 -0.664433693252E+03 -0.29112E-03 -0.16493E-05 1088 0.806E-03 0.181E-02 DAV: 28 -0.664433850459E+03 -0.15721E-03 -0.73150E-06 1088 0.486E-03 0.793E-03 DAV: 29 -0.664433957659E+03 -0.10720E-03 -0.37492E-06 1056 0.301E-03 0.990E-03 DAV: 30 -0.664434051284E+03 -0.93624E-04 -0.76719E-06 1088 0.287E-03 1 F= -.67426878E+03 E0= -.67424130E+03 d E =-.674269E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.653E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.653E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657020225546E+03 0.74137E+01 -0.96575E+02 1440 0.567E+01 0.605E+01 DAV: 2 -0.659938107320E+03 -0.29179E+01 -0.40101E+01 1696 0.106E+01 0.125E+01 DAV: 3 -0.659368940919E+03 0.56917E+00 -0.14555E+00 1856 0.227E+00 0.118E+01 DAV: 4 -0.659026962773E+03 0.34198E+00 -0.86646E-01 1792 0.214E+00 0.277E+00 DAV: 5 -0.659014029796E+03 0.12933E-01 -0.24722E-01 1664 0.938E-01 0.121E+00 DAV: 6 -0.659004597342E+03 0.94325E-02 -0.37033E-02 1664 0.354E-01 0.626E-01 DAV: 7 -0.659000890333E+03 0.37070E-02 -0.85483E-03 1696 0.217E-01 0.247E-01 DAV: 8 -0.658998748633E+03 0.21417E-02 -0.54750E-03 1760 0.191E-01 0.115E-01 DAV: 9 -0.658999347979E+03 -0.59935E-03 -0.26131E-03 1632 0.100E-01 0.150E-01 DAV: 10 -0.658999768065E+03 -0.42009E-03 -0.30515E-04 1600 0.343E-02 0.722E-02 DAV: 11 -0.659001004843E+03 -0.12368E-02 -0.18694E-03 1632 0.109E-01 0.726E-02 DAV: 12 -0.659002290985E+03 -0.12861E-02 -0.92760E-04 1632 0.595E-02 0.957E-02 DAV: 13 -0.659002772726E+03 -0.48174E-03 -0.21313E-04 1536 0.286E-02 0.418E-02 DAV: 14 -0.659003241467E+03 -0.46874E-03 -0.23226E-05 1088 0.105E-02 0.142E-02 DAV: 15 -0.659004086644E+03 -0.84518E-03 -0.38825E-05 1088 0.123E-02 0.184E-02 DAV: 16 -0.659004297280E+03 -0.21064E-03 -0.13853E-05 1088 0.611E-03 0.204E-02 DAV: 17 -0.659004466649E+03 -0.16937E-03 -0.64840E-06 1088 0.487E-03 0.129E-02 DAV: 18 -0.659004589305E+03 -0.12266E-03 -0.64801E-06 1088 0.415E-03 0.514E-03 DAV: 19 -0.659004658486E+03 -0.69182E-04 -0.23475E-06 1088 0.260E-03 2 F= -.66879728E+03 E0= -.66879728E+03 d E =0.547150E+01 trial-energy change: 5.471497 1 .order 7.093404 -6.530431 20.717240 step: 0.3170(harm= 0.2397) dis= 0.05211 next Energy= -675.355501 (dE=-0.109E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664619121503E+03 -0.56145E+01 -0.45088E+02 1408 0.393E+01 0.354E+01 DAV: 2 -0.665996089449E+03 -0.13770E+01 -0.20361E+01 1664 0.761E+00 0.164E+01 DAV: 3 -0.665746086427E+03 0.25000E+00 -0.81037E-01 1824 0.152E+00 0.145E+01 DAV: 4 -0.666224771245E+03 -0.47868E+00 -0.82018E+00 1984 0.236E+00 0.827E+00 DAV: 5 -0.665517304354E+03 0.70747E+00 -0.85303E+00 2048 0.210E+00 0.149E+00 DAV: 6 -0.665509614934E+03 0.76894E-02 -0.16357E-01 1600 0.687E-01 0.180E+00 DAV: 7 -0.665501379132E+03 0.82358E-02 -0.31564E-02 1792 0.281E-01 0.140E+00 DAV: 8 -0.665491028701E+03 0.10350E-01 -0.13061E-02 1824 0.259E-01 0.123E+00 DAV: 9 -0.665485497098E+03 0.55316E-02 -0.32550E-02 1696 0.201E-01 0.784E-01 DAV: 10 -0.665486208670E+03 -0.71157E-03 -0.21040E-02 1760 0.172E-01 0.428E-01 DAV: 11 -0.665488878197E+03 -0.26695E-02 -0.72837E-03 1664 0.152E-01 0.287E-01 DAV: 12 -0.665489410578E+03 -0.53238E-03 -0.34791E-03 1824 0.838E-02 0.146E-01 DAV: 13 -0.665490450760E+03 -0.10402E-02 -0.13219E-03 1536 0.425E-02 0.599E-02 DAV: 14 -0.665492242518E+03 -0.17918E-02 -0.65212E-04 1472 0.472E-02 0.802E-02 DAV: 15 -0.665494040175E+03 -0.17977E-02 -0.85149E-04 1600 0.546E-02 0.431E-02 DAV: 16 -0.665494722480E+03 -0.68230E-03 -0.27355E-04 1344 0.268E-02 0.346E-02 DAV: 17 -0.665495493770E+03 -0.77129E-03 -0.14043E-04 1248 0.183E-02 0.153E-02 DAV: 18 -0.665496074952E+03 -0.58118E-03 -0.11065E-04 1216 0.134E-02 0.975E-03 DAV: 19 -0.665496339864E+03 -0.26491E-03 -0.48664E-05 1120 0.838E-03 0.916E-03 DAV: 20 -0.665496504592E+03 -0.16473E-03 -0.17306E-05 1088 0.528E-03 0.595E-03 DAV: 21 -0.665496602601E+03 -0.98009E-04 -0.11695E-05 1056 0.417E-03 3 F= -.67531760E+03 E0= -.67529790E+03 d E =-.104882E+01 curvature: -0.12 expect dE=-0.325E+00 dE for cont linesearch -0.225E-03 trial: gam= 0.43631 g(F)= 0.274E+01 g(S)= 0.000E+00 ort =-0.111E+00 (trialstep = 0.863E+00) search vector abs. value= 0.388E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666325803274E+03 -0.82930E+00 -0.27380E+02 1408 0.309E+01 0.824E+00 DAV: 2 -0.667005642043E+03 -0.67984E+00 -0.77314E+00 1664 0.497E+00 0.364E+00 DAV: 3 -0.666936943226E+03 0.68699E-01 -0.27078E-01 1728 0.106E+00 0.247E+00 DAV: 4 -0.666917534252E+03 0.19409E-01 -0.16191E-01 1632 0.866E-01 0.805E-01 DAV: 5 -0.666917211794E+03 0.32246E-03 -0.33908E-02 1632 0.405E-01 0.394E-01 DAV: 6 -0.666917268314E+03 -0.56520E-04 -0.85218E-03 1600 0.167E-01 0.234E-01 DAV: 7 -0.666917175175E+03 0.93139E-04 -0.15418E-03 1632 0.916E-02 0.139E-01 DAV: 8 -0.666917437567E+03 -0.26239E-03 -0.56112E-04 1536 0.547E-02 0.500E-02 DAV: 9 -0.666917692594E+03 -0.25503E-03 -0.25304E-04 1376 0.339E-02 0.271E-02 DAV: 10 -0.666918027918E+03 -0.33532E-03 -0.86532E-05 1088 0.272E-02 0.210E-02 DAV: 11 -0.666918343078E+03 -0.31516E-03 -0.96679E-05 1216 0.221E-02 0.156E-02 DAV: 12 -0.666918690787E+03 -0.34771E-03 -0.65155E-05 1088 0.202E-02 0.101E-02 DAV: 13 -0.666918847770E+03 -0.15698E-03 -0.33298E-05 1088 0.103E-02 0.848E-03 DAV: 14 -0.666918910928E+03 -0.63158E-04 -0.80743E-06 1120 0.493E-03 4 F= -.67674229E+03 E0= -.67674209E+03 d E =-.142469E+01 trial-energy change: -1.424692 1 .order -1.384179 -2.322120 -0.446237 step: 1.0410(harm= 1.0688) dis= 0.13049 next Energy= -676.788549 (dE=-0.147E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666944908456E+03 -0.26061E-01 -0.11599E+01 1472 0.638E+00 0.177E+00 DAV: 2 -0.666968117725E+03 -0.23209E-01 -0.31092E-01 1632 0.103E+00 0.704E-01 DAV: 3 -0.666962897856E+03 0.52199E-02 -0.13551E-02 1760 0.278E-01 0.361E-01 DAV: 4 -0.666960185728E+03 0.27121E-02 -0.72213E-03 1664 0.236E-01 0.123E-01 DAV: 5 -0.666959697281E+03 0.48845E-03 -0.27031E-03 1632 0.118E-01 0.106E-01 DAV: 6 -0.666959374836E+03 0.32245E-03 -0.38303E-04 1568 0.525E-02 0.633E-02 DAV: 7 -0.666959080162E+03 0.29467E-03 -0.14772E-04 1152 0.541E-02 0.317E-02 DAV: 8 -0.666958961749E+03 0.11841E-03 -0.24840E-04 1344 0.513E-02 0.154E-02 DAV: 9 -0.666958955640E+03 0.61090E-05 -0.15581E-04 1216 0.448E-02 5 F= -.67678177E+03 E0= -.67678177E+03 d E =-.146417E+01 curvature: -0.76 expect dE=-0.270E+01 dE for cont linesearch -0.961E-03 trial: gam= 1.22388 g(F)= 0.356E+01 g(S)= 0.000E+00 ort =-0.702E-01 (trialstep = 0.379E+00) search vector abs. value= 0.920E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667446112004E+03 -0.48715E+00 -0.12332E+02 1408 0.209E+01 0.638E+00 DAV: 2 -0.667742821491E+03 -0.29671E+00 -0.37273E+00 1664 0.357E+00 0.240E+00 DAV: 3 -0.667701361459E+03 0.41460E-01 -0.13114E-01 1792 0.804E-01 0.116E+00 DAV: 4 -0.667684468653E+03 0.16893E-01 -0.48123E-02 1664 0.501E-01 0.388E-01 DAV: 5 -0.667681340396E+03 0.31283E-02 -0.13157E-02 1696 0.264E-01 0.213E-01 DAV: 6 -0.667680066269E+03 0.12741E-02 -0.20595E-03 1696 0.120E-01 0.114E-01 DAV: 7 -0.667679265463E+03 0.80081E-03 -0.70499E-04 1600 0.919E-02 0.528E-02 DAV: 8 -0.667679005961E+03 0.25950E-03 -0.59863E-04 1472 0.841E-02 0.265E-02 DAV: 9 -0.667679082590E+03 -0.76629E-04 -0.50738E-04 1536 0.875E-02 6 F= -.67747305E+03 E0= -.67747305E+03 d E =-.691279E+00 trial-energy change: -0.691279 1 .order -0.688805 -1.317079 -0.060531 step: 0.3974(harm= 0.3976) dis= 0.07409 next Energy= -677.474488 (dE=-0.693E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667681794824E+03 -0.27889E-02 -0.27946E-01 1600 0.998E-01 0.280E-01 DAV: 2 -0.667682523163E+03 -0.72834E-03 -0.84128E-03 1696 0.169E-01 0.135E-01 DAV: 3 -0.667682478264E+03 0.44898E-04 -0.29048E-04 1600 0.387E-02 7 F= -.67747483E+03 E0= -.67747483E+03 d E =-.693066E+00 curvature: -0.53 expect dE=-0.782E+00 dE for cont linesearch -0.183E-06 trial: gam= 0.25678 g(F)= 0.148E+01 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.383E+00) search vector abs. value= 0.209E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667937433650E+03 -0.25491E+00 -0.52883E+01 1408 0.134E+01 0.590E+00 DAV: 2 -0.668053812460E+03 -0.11638E+00 -0.16632E+00 1664 0.232E+00 0.236E+00 DAV: 3 -0.668028824205E+03 0.24988E-01 -0.88984E-02 1696 0.587E-01 0.109E+00 DAV: 4 -0.668025850424E+03 0.29738E-02 -0.37212E-02 1600 0.359E-01 0.364E-01 DAV: 5 -0.668025049406E+03 0.80102E-03 -0.88571E-03 1664 0.179E-01 0.171E-01 DAV: 6 -0.668025033163E+03 0.16243E-04 -0.12146E-03 1632 0.634E-02 0.720E-02 DAV: 7 -0.668025124276E+03 -0.91112E-04 -0.26617E-04 1376 0.367E-02 8 F= -.67780315E+03 E0= -.67780315E+03 d E =-.328320E+00 trial-energy change: -0.328320 1 .order -0.327328 -0.568485 -0.086171 step: 0.4504(harm= 0.4514) dis= 0.02587 next Energy= -677.810748 (dE=-0.336E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668032186380E+03 -0.71532E-02 -0.16418E+00 1536 0.238E+00 0.982E-01 DAV: 2 -0.668035716539E+03 -0.35302E-02 -0.52580E-02 1664 0.412E-01 0.448E-01 DAV: 3 -0.668034955422E+03 0.76112E-03 -0.28789E-03 1600 0.105E-01 0.226E-01 DAV: 4 -0.668034946404E+03 0.90174E-05 -0.13695E-03 1600 0.718E-02 0.698E-02 DAV: 5 -0.668035013021E+03 -0.66617E-04 -0.33184E-04 1600 0.355E-02 9 F= -.67781042E+03 E0= -.67781042E+03 d E =-.335588E+00 curvature: -0.32 expect dE=-0.268E+00 dE for cont linesearch -0.270E-04 trial: gam= 0.57402 g(F)= 0.842E+00 g(S)= 0.000E+00 ort =-0.133E-01 (trialstep = 0.396E+00) search vector abs. value= 0.152E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668178619645E+03 -0.14367E+00 -0.38543E+01 1408 0.114E+01 0.439E+00 DAV: 2 -0.668278641089E+03 -0.10002E+00 -0.12413E+00 1696 0.195E+00 0.134E+00 DAV: 3 -0.668267569010E+03 0.11072E-01 -0.41883E-02 1696 0.416E-01 0.689E-01 DAV: 4 -0.668265453586E+03 0.21154E-02 -0.28394E-02 1632 0.315E-01 0.268E-01 DAV: 5 -0.668264934813E+03 0.51877E-03 -0.50418E-03 1728 0.150E-01 0.142E-01 DAV: 6 -0.668264926498E+03 0.83147E-05 -0.13926E-03 1536 0.669E-02 0.668E-02 DAV: 7 -0.668264932456E+03 -0.59584E-05 -0.12207E-04 1216 0.321E-02 10 F= -.67803026E+03 E0= -.67803026E+03 d E =-.219833E+00 trial-energy change: -0.219833 1 .order -0.217950 -0.330600 -0.105301 step: 0.5693(harm= 0.5817) dis= 0.03109 next Energy= -678.053367 (dE=-0.243E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668276599443E+03 -0.11673E-01 -0.73493E+00 1472 0.500E+00 0.190E+00 DAV: 2 -0.668295735813E+03 -0.19136E-01 -0.23977E-01 1696 0.855E-01 0.629E-01 DAV: 3 -0.668293516627E+03 0.22192E-02 -0.80779E-03 1696 0.181E-01 0.328E-01 DAV: 4 -0.668293081380E+03 0.43525E-03 -0.58878E-03 1536 0.148E-01 0.117E-01 DAV: 5 -0.668293018955E+03 0.62425E-04 -0.10651E-03 1728 0.683E-02 0.742E-02 DAV: 6 -0.668293049001E+03 -0.30046E-04 -0.31880E-04 1472 0.327E-02 11 F= -.67805377E+03 E0= -.67805377E+03 d E =-.243352E+00 curvature: -0.53 expect dE=-0.621E+00 dE for cont linesearch -0.111E-05 trial: gam= 1.38463 g(F)= 0.118E+01 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.160E+00) search vector abs. value= 0.409E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668425101933E+03 -0.13208E+00 -0.15520E+01 1472 0.723E+00 0.147E+00 DAV: 2 -0.668461465119E+03 -0.36363E-01 -0.46636E-01 1696 0.121E+00 0.785E-01 DAV: 3 -0.668458666580E+03 0.27985E-02 -0.14427E-02 1856 0.236E-01 0.480E-01 DAV: 4 -0.668457569174E+03 0.10974E-02 -0.10243E-02 1600 0.202E-01 0.178E-01 DAV: 5 -0.668457439809E+03 0.12936E-03 -0.19701E-03 1696 0.102E-01 0.726E-02 DAV: 6 -0.668457485602E+03 -0.45792E-04 -0.51884E-04 1472 0.425E-02 12 F= -.67821681E+03 E0= -.67821681E+03 d E =-.163040E+00 trial-energy change: -0.163040 1 .order -0.163060 -0.188916 -0.137204 step: 0.5833(harm= 0.5833) dis= 0.05298 next Energy= -678.398847 (dE=-0.345E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668412123260E+03 0.45317E-01 -0.10907E+02 1408 0.192E+01 0.385E+00 DAV: 2 -0.668674895044E+03 -0.26277E+00 -0.34065E+00 1728 0.324E+00 0.214E+00 DAV: 3 -0.668654136322E+03 0.20759E-01 -0.10548E-01 1856 0.634E-01 0.134E+00 DAV: 4 -0.668644536922E+03 0.95994E-02 -0.78217E-02 1664 0.552E-01 0.503E-01 DAV: 5 -0.668643200604E+03 0.13363E-02 -0.14823E-02 1728 0.277E-01 0.206E-01 DAV: 6 -0.668643346763E+03 -0.14616E-03 -0.36930E-03 1600 0.112E-01 0.101E-01 DAV: 7 -0.668643566374E+03 -0.21961E-03 -0.29989E-04 1472 0.488E-02 0.593E-02 DAV: 8 -0.668643942667E+03 -0.37629E-03 -0.22216E-04 1280 0.362E-02 0.258E-02 DAV: 9 -0.668644371654E+03 -0.42899E-03 -0.11430E-04 1184 0.300E-02 0.168E-02 DAV: 10 -0.668644609944E+03 -0.23829E-03 -0.64603E-05 1152 0.155E-02 0.134E-02 DAV: 11 -0.668644764549E+03 -0.15461E-03 -0.18720E-05 1120 0.878E-03 0.100E-02 DAV: 12 -0.668645037648E+03 -0.27310E-03 -0.40640E-05 1216 0.125E-02 0.685E-03 DAV: 13 -0.668645152129E+03 -0.11448E-03 -0.18318E-05 1152 0.719E-03 0.511E-03 DAV: 14 -0.668645225225E+03 -0.73096E-04 -0.74265E-06 1152 0.457E-03 13 F= -.67839995E+03 E0= -.67839995E+03 d E =-.346178E+00 curvature: -1.01 expect dE=-0.729E+00 dE for cont linesearch -0.369E-04 trial: gam= 0.62312 g(F)= 0.723E+00 g(S)= 0.000E+00 ort = 0.122E-01 (trialstep = 0.244E+00) search vector abs. value= 0.233E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668729349407E+03 -0.84197E-01 -0.21609E+01 1408 0.858E+00 0.208E+00 DAV: 2 -0.668783261663E+03 -0.53912E-01 -0.65316E-01 1632 0.145E+00 0.101E+00 DAV: 3 -0.668779194964E+03 0.40667E-02 -0.20230E-02 1792 0.281E-01 0.687E-01 DAV: 4 -0.668777158717E+03 0.20362E-02 -0.14590E-02 1600 0.250E-01 0.180E-01 DAV: 5 -0.668777022502E+03 0.13622E-03 -0.28738E-03 1728 0.120E-01 0.107E-01 DAV: 6 -0.668777022230E+03 0.27123E-06 -0.94105E-04 1600 0.566E-02 14 F= -.67852962E+03 E0= -.67852962E+03 d E =-.129666E+00 trial-energy change: -0.129666 1 .order -0.129921 -0.178632 -0.081210 step: 0.4481(harm= 0.4481) dis= 0.03086 next Energy= -678.563722 (dE=-0.164E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668779924826E+03 -0.29023E-02 -0.15029E+01 1408 0.717E+00 0.177E+00 DAV: 2 -0.668817622102E+03 -0.37697E-01 -0.45563E-01 1664 0.121E+00 0.818E-01 DAV: 3 -0.668814719681E+03 0.29024E-02 -0.14384E-02 1792 0.237E-01 0.519E-01 DAV: 4 -0.668813397158E+03 0.13225E-02 -0.90885E-03 1536 0.198E-01 0.138E-01 DAV: 5 -0.668813366639E+03 0.30520E-04 -0.17769E-03 1760 0.934E-02 0.878E-02 DAV: 6 -0.668813411218E+03 -0.44580E-04 -0.55035E-04 1600 0.435E-02 15 F= -.67856412E+03 E0= -.67856412E+03 d E =-.164165E+00 curvature: -0.71 expect dE=-0.345E+00 dE for cont linesearch -0.318E-04 trial: gam= 0.66578 g(F)= 0.484E+00 g(S)= 0.000E+00 ort = 0.102E-01 (trialstep = 0.285E+00) search vector abs. value= 0.153E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668888759915E+03 -0.75393E-01 -0.18745E+01 1408 0.798E+00 0.180E+00 DAV: 2 -0.668934481254E+03 -0.45721E-01 -0.52728E-01 1664 0.129E+00 0.557E-01 DAV: 3 -0.668932329906E+03 0.21513E-02 -0.16071E-02 1824 0.241E-01 0.349E-01 DAV: 4 -0.668931215024E+03 0.11149E-02 -0.82934E-03 1600 0.188E-01 0.142E-01 DAV: 5 -0.668931241066E+03 -0.26042E-04 -0.14160E-03 1696 0.838E-02 0.765E-02 DAV: 6 -0.668931289188E+03 -0.48122E-04 -0.61540E-04 1568 0.481E-02 16 F= -.67868259E+03 E0= -.67868259E+03 d E =-.118472E+00 trial-energy change: -0.118472 1 .order -0.118250 -0.139984 -0.096517 step: 0.9183(harm= 0.9183) dis= 0.04989 next Energy= -678.789526 (dE=-0.225E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668821587680E+03 0.10965E+00 -0.92415E+01 1408 0.177E+01 0.400E+00 DAV: 2 -0.669048838161E+03 -0.22725E+00 -0.26228E+00 1664 0.288E+00 0.125E+00 DAV: 3 -0.669037229380E+03 0.11609E-01 -0.79923E-02 1856 0.540E-01 0.796E-01 DAV: 4 -0.669030648101E+03 0.65813E-02 -0.40504E-02 1632 0.416E-01 0.329E-01 DAV: 5 -0.669030308377E+03 0.33972E-03 -0.68617E-03 1728 0.187E-01 0.168E-01 DAV: 6 -0.669030315212E+03 -0.68345E-05 -0.28850E-03 1536 0.104E-01 0.895E-02 DAV: 7 -0.669030442822E+03 -0.12761E-03 -0.24605E-04 1472 0.417E-02 0.554E-02 DAV: 8 -0.669030669314E+03 -0.22649E-03 -0.10814E-04 1088 0.297E-02 0.215E-02 DAV: 9 -0.669030891492E+03 -0.22218E-03 -0.82934E-05 1248 0.202E-02 0.110E-02 DAV: 10 -0.669031033831E+03 -0.14234E-03 -0.17524E-05 1152 0.941E-03 0.872E-03 DAV: 11 -0.669031226402E+03 -0.19257E-03 -0.25162E-05 1184 0.102E-02 0.515E-03 DAV: 12 -0.669031347389E+03 -0.12099E-03 -0.17873E-05 1152 0.841E-03 0.435E-03 DAV: 13 -0.669031407514E+03 -0.60125E-04 -0.90857E-06 1152 0.492E-03 17 F= -.67878401E+03 E0= -.67878401E+03 d E =-.219897E+00 curvature: -1.43 expect dE=-0.945E+00 dE for cont linesearch -0.283E-03 trial: gam= 1.40995 g(F)= 0.660E+00 g(S)= 0.000E+00 ort =-0.174E-01 (trialstep = 0.172E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669086831898E+03 -0.55485E-01 -0.14820E+01 1408 0.707E+00 0.164E+00 DAV: 2 -0.669123190608E+03 -0.36359E-01 -0.42544E-01 1632 0.117E+00 0.649E-01 DAV: 3 -0.669121047592E+03 0.21430E-02 -0.12874E-02 1856 0.219E-01 0.345E-01 DAV: 4 -0.669120047063E+03 0.10005E-02 -0.49803E-03 1600 0.148E-01 0.128E-01 DAV: 5 -0.669119948860E+03 0.98203E-04 -0.88215E-04 1760 0.718E-02 18 F= -.67887108E+03 E0= -.67887108E+03 d E =-.870669E-01 trial-energy change: -0.087067 1 .order -0.087550 -0.109661 -0.065438 step: 0.4853(harm= 0.4276) dis= 0.03816 next Energy= -678.927554 (dE=-0.144E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669055367533E+03 0.64680E-01 -0.48789E+01 1408 0.128E+01 0.305E+00 DAV: 2 -0.669176128551E+03 -0.12076E+00 -0.14145E+00 1664 0.213E+00 0.119E+00 DAV: 3 -0.669168594601E+03 0.75340E-02 -0.42363E-02 1824 0.401E-01 0.640E-01 DAV: 4 -0.669164952942E+03 0.36417E-02 -0.16911E-02 1568 0.277E-01 0.226E-01 DAV: 5 -0.669164581133E+03 0.37181E-03 -0.31576E-03 1760 0.137E-01 0.108E-01 DAV: 6 -0.669164516996E+03 0.64137E-04 -0.11249E-03 1568 0.729E-02 0.627E-02 DAV: 7 -0.669164512295E+03 0.47018E-05 -0.14930E-04 1280 0.386E-02 19 F= -.67891297E+03 E0= -.67891297E+03 d E =-.128952E+00 curvature: -1.17 expect dE=-0.547E+00 dE for cont linesearch -0.304E-02 ZBRENT: interpolating opt : 0.4212 next Energy= -678.916094 (dE=-0.132E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669162848579E+03 0.16684E-02 -0.20396E+00 1472 0.262E+00 0.584E-01 DAV: 2 -0.669167984517E+03 -0.51359E-02 -0.58698E-02 1696 0.431E-01 0.256E-01 DAV: 3 -0.669167772997E+03 0.21152E-03 -0.15637E-03 1792 0.763E-02 0.148E-01 DAV: 4 -0.669167764333E+03 0.86649E-05 -0.76890E-04 1664 0.559E-02 20 F= -.67891677E+03 E0= -.67891677E+03 d E =-.132753E+00 curvature: -1.20 expect dE=-0.423E+00 dE for cont linesearch -0.139E-04 trial: gam= 0.47719 g(F)= 0.354E+00 g(S)= 0.000E+00 ort = 0.652E-02 (trialstep = 0.222E+00) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669210314490E+03 -0.42541E-01 -0.77109E+00 1408 0.516E+00 0.127E+00 DAV: 2 -0.669230425489E+03 -0.20111E-01 -0.22766E-01 1664 0.853E-01 0.456E-01 DAV: 3 -0.669229165958E+03 0.12595E-02 -0.59194E-03 1792 0.152E-01 0.266E-01 DAV: 4 -0.669228676190E+03 0.48977E-03 -0.31352E-03 1632 0.119E-01 0.812E-02 DAV: 5 -0.669228685548E+03 -0.93579E-05 -0.59087E-04 1728 0.513E-02 21 F= -.67897956E+03 E0= -.67897956E+03 d E =-.627905E-01 trial-energy change: -0.062790 1 .order -0.063434 -0.079293 -0.047576 step: 0.8400(harm= 0.5555) dis= 0.02934 next Energy= -679.031855 (dE=-0.115E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669096063832E+03 0.13261E+00 -0.59653E+01 1408 0.143E+01 0.356E+00 DAV: 2 -0.669252562094E+03 -0.15650E+00 -0.17795E+00 1664 0.238E+00 0.127E+00 DAV: 3 -0.669242662698E+03 0.98994E-02 -0.46539E-02 1856 0.423E-01 0.747E-01 DAV: 4 -0.669238441747E+03 0.42210E-02 -0.23721E-02 1664 0.329E-01 0.227E-01 DAV: 5 -0.669238522312E+03 -0.80564E-04 -0.45354E-03 1728 0.142E-01 0.142E-01 DAV: 6 -0.669238611929E+03 -0.89618E-04 -0.11008E-03 1536 0.625E-02 0.812E-02 DAV: 7 -0.669238745304E+03 -0.13337E-03 -0.12382E-04 1312 0.297E-02 0.443E-02 DAV: 8 -0.669238959586E+03 -0.21428E-03 -0.10360E-04 1216 0.246E-02 0.154E-02 DAV: 9 -0.669239122367E+03 -0.16278E-03 -0.37071E-05 1152 0.163E-02 0.946E-03 DAV: 10 -0.669239240232E+03 -0.11787E-03 -0.17933E-05 1088 0.945E-03 0.819E-03 DAV: 11 -0.669239327074E+03 -0.86841E-04 -0.98440E-06 1152 0.649E-03 22 F= -.67899510E+03 E0= -.67899510E+03 d E =-.783374E-01 curvature: -0.25 expect dE=-0.254E+00 dE for cont linesearch -0.545E-02 ZBRENT: interpolating opt : 0.5753 next Energy= -679.016358 (dE=-0.996E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669237234805E+03 0.20054E-02 -0.10959E+01 1408 0.614E+00 0.151E+00 DAV: 2 -0.669265747482E+03 -0.28513E-01 -0.32442E-01 1728 0.102E+00 0.541E-01 DAV: 3 -0.669263878727E+03 0.18688E-02 -0.75424E-03 1760 0.175E-01 0.352E-01 DAV: 4 -0.669263144390E+03 0.73434E-03 -0.41991E-03 1632 0.136E-01 0.118E-01 DAV: 5 -0.669263122443E+03 0.21947E-04 -0.83120E-04 1760 0.633E-02 23 F= -.67901685E+03 E0= -.67901685E+03 d E =-.100085E+00 curvature: -0.98 expect dE=-0.438E+00 dE for cont linesearch -0.452E-05 trial: gam= 1.29167 g(F)= 0.446E+00 g(S)= 0.000E+00 ort =-0.234E-02 (trialstep = 0.144E+00) search vector abs. value= 0.243E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669304905570E+03 -0.41761E-01 -0.61836E+00 1408 0.459E+00 0.105E+00 DAV: 2 -0.669319823978E+03 -0.14918E-01 -0.17368E-01 1728 0.735E-01 0.342E-01 DAV: 3 -0.669318789945E+03 0.10340E-02 -0.45812E-03 1728 0.136E-01 0.210E-01 DAV: 4 -0.669318383786E+03 0.40616E-03 -0.34813E-03 1632 0.121E-01 0.795E-02 DAV: 5 -0.669318359306E+03 0.24481E-04 -0.58491E-04 1664 0.505E-02 24 F= -.67907394E+03 E0= -.67907394E+03 d E =-.570904E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.057090 1 .order -0.057065 -0.063666 -0.050464 step: 0.5748(harm= 0.6930) dis= 0.02585 next Energy= -679.170365 (dE=-0.154E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669276762456E+03 0.41621E-01 -0.55692E+01 1408 0.138E+01 0.324E+00 DAV: 2 -0.669414329119E+03 -0.13757E+00 -0.15965E+00 1728 0.222E+00 0.103E+00 DAV: 3 -0.669405138629E+03 0.91905E-02 -0.41107E-02 1824 0.409E-01 0.638E-01 DAV: 4 -0.669401333048E+03 0.38056E-02 -0.30251E-02 1600 0.358E-01 0.239E-01 DAV: 5 -0.669401132292E+03 0.20076E-03 -0.51947E-03 1760 0.153E-01 0.147E-01 DAV: 6 -0.669400996565E+03 0.13573E-03 -0.17877E-03 1600 0.791E-02 0.784E-02 DAV: 7 -0.669400983912E+03 0.12652E-04 -0.16832E-04 1504 0.369E-02 25 F= -.67916189E+03 E0= -.67916189E+03 d E =-.145040E+00 curvature: -1.81 expect dE=-0.493E+00 dE for cont linesearch -0.295E-02 ZBRENT: extrapolating opt : 0.6689 next Energy= -679.164852 (dE=-0.148E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669396524530E+03 0.44720E-02 -0.26603E+00 1536 0.301E+00 0.713E-01 DAV: 2 -0.669403062387E+03 -0.65379E-02 -0.75897E-02 1728 0.485E-01 0.222E-01 DAV: 3 -0.669402634563E+03 0.42782E-03 -0.19218E-03 1728 0.890E-02 0.135E-01 DAV: 4 -0.669402491853E+03 0.14271E-03 -0.15580E-03 1568 0.834E-02 0.530E-02 DAV: 5 -0.669402514691E+03 -0.22838E-04 -0.28618E-04 1664 0.356E-02 26 F= -.67916454E+03 E0= -.67916454E+03 d E =-.147685E+00 curvature: -1.82 expect dE=-0.652E+00 dE for cont linesearch -0.115E-04 trial: gam= 0.78614 g(F)= 0.359E+00 g(S)= 0.000E+00 ort =-0.392E-02 (trialstep = 0.249E+00) search vector abs. value= 0.185E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669432958784E+03 -0.30467E-01 -0.12447E+01 1408 0.649E+00 0.127E+00 DAV: 2 -0.669464148835E+03 -0.31190E-01 -0.37634E-01 1664 0.110E+00 0.639E-01 DAV: 3 -0.669462386719E+03 0.17621E-02 -0.10827E-02 1792 0.212E-01 0.380E-01 DAV: 4 -0.669461582985E+03 0.80373E-03 -0.54922E-03 1600 0.150E-01 0.156E-01 DAV: 5 -0.669461553690E+03 0.29294E-04 -0.10849E-03 1792 0.759E-02 0.667E-02 DAV: 6 -0.669461583926E+03 -0.30236E-04 -0.25288E-04 1536 0.345E-02 27 F= -.67923090E+03 E0= -.67923090E+03 d E =-.663581E-01 trial-energy change: -0.066358 1 .order -0.065982 -0.088515 -0.043449 step: 0.4885(harm= 0.4885) dis= 0.01787 next Energy= -679.251465 (dE=-0.869E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669449830424E+03 0.11723E-01 -0.11587E+01 1408 0.626E+00 0.123E+00 DAV: 2 -0.669478766032E+03 -0.28936E-01 -0.35021E-01 1664 0.105E+00 0.605E-01 DAV: 3 -0.669477077681E+03 0.16884E-02 -0.99920E-03 1760 0.204E-01 0.354E-01 DAV: 4 -0.669476266195E+03 0.81149E-03 -0.47920E-03 1632 0.141E-01 0.146E-01 DAV: 5 -0.669476220012E+03 0.46183E-04 -0.97553E-04 1792 0.724E-02 28 F= -.67925234E+03 E0= -.67925234E+03 d E =-.877988E-01 curvature: -1.27 expect dE=-0.280E+00 dE for cont linesearch -0.109E-04 trial: gam= 0.58496 g(F)= 0.220E+00 g(S)= 0.000E+00 ort = 0.398E-02 (trialstep = 0.297E+00) search vector abs. value= 0.859E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669506191900E+03 -0.29926E-01 -0.88221E+00 1472 0.546E+00 0.135E+00 DAV: 2 -0.669528099384E+03 -0.21907E-01 -0.25231E-01 1696 0.878E-01 0.457E-01 DAV: 3 -0.669526613415E+03 0.14860E-02 -0.67243E-03 1792 0.168E-01 0.262E-01 DAV: 4 -0.669526204916E+03 0.40850E-03 -0.39164E-03 1664 0.126E-01 0.102E-01 DAV: 5 -0.669526214405E+03 -0.94887E-05 -0.65891E-04 1632 0.541E-02 29 F= -.67930555E+03 E0= -.67930555E+03 d E =-.532181E-01 trial-energy change: -0.053218 1 .order -0.053298 -0.066003 -0.040593 step: 0.7707(harm= 0.7707) dis= 0.02033 next Energy= -679.338058 (dE=-0.857E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669501769724E+03 0.24435E-01 -0.22539E+01 1408 0.873E+00 0.218E+00 DAV: 2 -0.669557982098E+03 -0.56212E-01 -0.64457E-01 1728 0.140E+00 0.742E-01 DAV: 3 -0.669553902413E+03 0.40797E-02 -0.16873E-02 1760 0.267E-01 0.424E-01 DAV: 4 -0.669552608677E+03 0.12937E-02 -0.10217E-02 1664 0.203E-01 0.162E-01 DAV: 5 -0.669552580392E+03 0.28284E-04 -0.17130E-03 1632 0.876E-02 0.850E-02 DAV: 6 -0.669552586277E+03 -0.58844E-05 -0.40194E-04 1568 0.370E-02 30 F= -.67933683E+03 E0= -.67933683E+03 d E =-.844961E-01 curvature: -1.49 expect dE=-0.545E+00 dE for cont linesearch -0.198E-04 trial: gam= 1.70871 g(F)= 0.367E+00 g(S)= 0.000E+00 ort =-0.338E-02 (trialstep = 0.117E+00) search vector abs. value= 0.286E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669578143515E+03 -0.25563E-01 -0.43737E+00 1472 0.384E+00 0.735E-01 DAV: 2 -0.669588828573E+03 -0.10685E-01 -0.12258E-01 1632 0.617E-01 0.312E-01 DAV: 3 -0.669588311462E+03 0.51711E-03 -0.32010E-03 1792 0.114E-01 0.185E-01 DAV: 4 -0.669588131685E+03 0.17978E-03 -0.17640E-03 1632 0.867E-02 0.789E-02 DAV: 5 -0.669588154677E+03 -0.22992E-04 -0.30713E-04 1472 0.403E-02 31 F= -.67937467E+03 E0= -.67937467E+03 d E =-.378385E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.037838 1 .order -0.037552 -0.042386 -0.032718 step: 0.4698(harm= 0.5149) dis= 0.02401 next Energy= -679.429743 (dE=-0.929E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669543997083E+03 0.44135E-01 -0.39286E+01 1408 0.115E+01 0.219E+00 DAV: 2 -0.669639846773E+03 -0.95850E-01 -0.11078E+00 1632 0.186E+00 0.949E-01 DAV: 3 -0.669634655673E+03 0.51911E-02 -0.29237E-02 1856 0.343E-01 0.564E-01 DAV: 4 -0.669632216715E+03 0.24390E-02 -0.16269E-02 1664 0.261E-01 0.237E-01 DAV: 5 -0.669632048851E+03 0.16786E-03 -0.29774E-03 1792 0.123E-01 0.109E-01 DAV: 6 -0.669632065375E+03 -0.16524E-04 -0.70230E-04 1600 0.536E-02 32 F= -.67942496E+03 E0= -.67942496E+03 d E =-.881272E-01 curvature: -2.02 expect dE=-0.363E+00 dE for cont linesearch -0.413E-04 trial: gam= 0.41369 g(F)= 0.180E+00 g(S)= 0.000E+00 ort = 0.766E-02 (trialstep = 0.188E+00) search vector abs. value= 0.676E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669654936021E+03 -0.22887E-01 -0.27469E+00 1472 0.308E+00 0.672E-01 DAV: 2 -0.669661742474E+03 -0.68065E-02 -0.82311E-02 1696 0.516E-01 0.319E-01 DAV: 3 -0.669661292148E+03 0.45033E-03 -0.24069E-03 1760 0.106E-01 0.184E-01 DAV: 4 -0.669661213726E+03 0.78422E-04 -0.14674E-03 1632 0.796E-02 0.679E-02 DAV: 5 -0.669661231936E+03 -0.18210E-04 -0.26285E-04 1600 0.380E-02 33 F= -.67945412E+03 E0= -.67945412E+03 d E =-.291633E-01 trial-energy change: -0.029163 1 .order -0.028625 -0.034396 -0.022854 step: 0.4174(harm= 0.5600) dis= 0.00888 next Energy= -679.469056 (dE=-0.441E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669671164451E+03 -0.99507E-02 -0.40723E+00 1408 0.376E+00 0.817E-01 DAV: 2 -0.669681110280E+03 -0.99458E-02 -0.12155E-01 1664 0.629E-01 0.395E-01 DAV: 3 -0.669680345798E+03 0.76448E-03 -0.36219E-03 1760 0.129E-01 0.229E-01 DAV: 4 -0.669680101027E+03 0.24477E-03 -0.22910E-03 1632 0.989E-02 0.837E-02 DAV: 5 -0.669680072051E+03 0.28976E-04 -0.41646E-04 1696 0.474E-02 34 F= -.67947291E+03 E0= -.67947291E+03 d E =-.479511E-01 curvature: -0.88 expect dE=-0.950E-01 dE for cont linesearch -0.251E-02 ZBRENT: increasing intervall opt : 0.8763 next Energy= -679.457326 (dE=-0.324E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669628742858E+03 0.51358E-01 -0.16294E+01 1408 0.752E+00 0.164E+00 DAV: 2 -0.669668564151E+03 -0.39821E-01 -0.48736E-01 1664 0.126E+00 0.789E-01 DAV: 3 -0.669665403324E+03 0.31608E-02 -0.14585E-02 1792 0.259E-01 0.456E-01 DAV: 4 -0.669664304691E+03 0.10986E-02 -0.90918E-03 1664 0.197E-01 0.164E-01 DAV: 5 -0.669664162634E+03 0.14206E-03 -0.16912E-03 1824 0.940E-02 0.759E-02 DAV: 6 -0.669664166269E+03 -0.36352E-05 -0.40321E-04 1600 0.365E-02 35 F= -.67945674E+03 E0= -.67945674E+03 d E =-.317795E-01 curvature: 5.49 expect dE= 0.300E+01 dE for cont linesearch 0.107E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5441 next Energy= -679.475687 (dE=-0.507E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669664223956E+03 -0.61322E-04 -0.85289E+00 1408 0.544E+00 0.116E+00 DAV: 2 -0.669685016003E+03 -0.20792E-01 -0.25349E-01 1696 0.910E-01 0.589E-01 DAV: 3 -0.669683465917E+03 0.15501E-02 -0.74434E-03 1760 0.185E-01 0.358E-01 DAV: 4 -0.669682978238E+03 0.48768E-03 -0.50536E-03 1632 0.146E-01 0.128E-01 DAV: 5 -0.669682924837E+03 0.53401E-04 -0.92881E-04 1792 0.702E-02 36 F= -.67947571E+03 E0= -.67947571E+03 d E =-.507521E-01 curvature: -0.14 expect dE=-0.249E-01 dE for cont linesearch -0.373E-07 trial: gam= 1.04098 g(F)= 0.175E+00 g(S)= 0.000E+00 ort =-0.421E-03 (trialstep = 0.193E+00) search vector abs. value= 0.907E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669703173886E+03 -0.20196E-01 -0.39786E+00 1408 0.374E+00 0.873E-01 DAV: 2 -0.669712854927E+03 -0.96810E-02 -0.11760E-01 1728 0.613E-01 0.348E-01 DAV: 3 -0.669712058563E+03 0.79636E-03 -0.35241E-03 1728 0.123E-01 0.209E-01 DAV: 4 -0.669711838581E+03 0.21998E-03 -0.31988E-03 1632 0.114E-01 0.853E-02 DAV: 5 -0.669711800346E+03 0.38235E-04 -0.49071E-04 1696 0.499E-02 37 F= -.67950483E+03 E0= -.67950483E+03 d E =-.291229E-01 trial-energy change: -0.029123 1 .order -0.028955 -0.033781 -0.024128 step: 0.6760(harm= 0.6760) dis= 0.02080 next Energy= -679.534819 (dE=-0.591E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669685594604E+03 0.26244E-01 -0.24809E+01 1408 0.934E+00 0.220E+00 DAV: 2 -0.669747469693E+03 -0.61875E-01 -0.74614E-01 1728 0.154E+00 0.870E-01 DAV: 3 -0.669742494665E+03 0.49750E-02 -0.22143E-02 1760 0.313E-01 0.523E-01 DAV: 4 -0.669741212937E+03 0.12817E-02 -0.20551E-02 1664 0.289E-01 0.216E-01 DAV: 5 -0.669740919652E+03 0.29328E-03 -0.32998E-03 1760 0.128E-01 0.125E-01 DAV: 6 -0.669740891993E+03 0.27659E-04 -0.10882E-03 1664 0.604E-02 0.496E-02 DAV: 7 -0.669740897060E+03 -0.50665E-05 -0.79016E-05 1120 0.247E-02 38 F= -.67953452E+03 E0= -.67953452E+03 d E =-.588097E-01 curvature: -1.75 expect dE=-0.305E+00 dE for cont linesearch -0.512E-06 trial: gam= 0.94762 g(F)= 0.174E+00 g(S)= 0.000E+00 ort =-0.515E-03 (trialstep = 0.266E+00) search vector abs. value= 0.987E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669759017162E+03 -0.18125E-01 -0.72149E+00 1472 0.504E+00 0.112E+00 DAV: 2 -0.669776970671E+03 -0.17954E-01 -0.22006E-01 1600 0.850E-01 0.570E-01 DAV: 3 -0.669775713545E+03 0.12571E-02 -0.68553E-03 1760 0.178E-01 0.343E-01 DAV: 4 -0.669775355292E+03 0.35825E-03 -0.57868E-03 1664 0.158E-01 0.124E-01 DAV: 5 -0.669775267594E+03 0.87698E-04 -0.10825E-03 1792 0.740E-02 0.681E-02 DAV: 6 -0.669775271924E+03 -0.43299E-05 -0.31026E-04 1600 0.324E-02 39 F= -.67956740E+03 E0= -.67956740E+03 d E =-.328819E-01 trial-energy change: -0.032882 1 .order -0.032455 -0.046143 -0.018766 step: 0.4249(harm= 0.4486) dis= 0.01577 next Energy= -679.573088 (dE=-0.386E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669776842468E+03 -0.15749E-02 -0.25677E+00 1472 0.301E+00 0.672E-01 DAV: 2 -0.669783247997E+03 -0.64055E-02 -0.78827E-02 1600 0.508E-01 0.339E-01 DAV: 3 -0.669782788281E+03 0.45972E-03 -0.24282E-03 1792 0.107E-01 0.202E-01 DAV: 4 -0.669782651756E+03 0.13653E-03 -0.19840E-03 1664 0.926E-02 0.727E-02 DAV: 5 -0.669782621947E+03 0.29809E-04 -0.37359E-04 1664 0.437E-02 40 F= -.67957384E+03 E0= -.67957384E+03 d E =-.393174E-01 curvature: -1.26 expect dE=-0.108E+00 dE for cont linesearch -0.147E-03 trial: gam= 0.40836 g(F)= 0.864E-01 g(S)= 0.000E+00 ort = 0.107E-01 (trialstep = 0.298E+00) search vector abs. value= 0.260E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669799883326E+03 -0.17232E-01 -0.25805E+00 1472 0.300E+00 0.816E-01 DAV: 2 -0.669806427511E+03 -0.65442E-02 -0.75839E-02 1664 0.496E-01 0.363E-01 DAV: 3 -0.669805895577E+03 0.53193E-03 -0.22266E-03 1728 0.102E-01 0.222E-01 DAV: 4 -0.669805733537E+03 0.16204E-03 -0.16772E-03 1632 0.889E-02 0.601E-02 DAV: 5 -0.669805727704E+03 0.58328E-05 -0.37381E-04 1664 0.408E-02 41 F= -.67959562E+03 E0= -.67959562E+03 d E =-.217814E-01 trial-energy change: -0.021781 1 .order -0.021775 -0.027036 -0.016514 step: 0.7654(harm= 0.7654) dis= 0.01527 next Energy= -679.608572 (dE=-0.347E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669805979139E+03 -0.24560E-03 -0.63589E+00 1472 0.470E+00 0.129E+00 DAV: 2 -0.669822013257E+03 -0.16034E-01 -0.18632E-01 1664 0.777E-01 0.569E-01 DAV: 3 -0.669820614633E+03 0.13986E-02 -0.54418E-03 1792 0.159E-01 0.343E-01 DAV: 4 -0.669820073652E+03 0.54098E-03 -0.40822E-03 1696 0.140E-01 0.854E-02 DAV: 5 -0.669820048462E+03 0.25190E-04 -0.92651E-04 1728 0.633E-02 42 F= -.67960785E+03 E0= -.67960785E+03 d E =-.340153E-01 curvature: -1.10 expect dE=-0.168E+00 dE for cont linesearch -0.608E-05 trial: gam= 1.89488 g(F)= 0.153E+00 g(S)= 0.000E+00 ort =-0.120E-02 (trialstep = 0.940E-01) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669832869156E+03 -0.12796E-01 -0.10457E+00 1536 0.189E+00 0.417E-01 DAV: 2 -0.669835491518E+03 -0.26224E-02 -0.28864E-02 1632 0.301E-01 0.142E-01 DAV: 3 -0.669835395049E+03 0.96469E-04 -0.65558E-04 1696 0.547E-02 43 F= -.67962098E+03 E0= -.67962098E+03 d E =-.131276E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013128 1 .order -0.013029 -0.014179 -0.011878 step: 0.3762(harm= 0.5793) dis= 0.01598 next Energy= -679.651529 (dE=-0.437E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669848457714E+03 -0.12966E-01 -0.93618E+00 1408 0.564E+00 0.121E+00 DAV: 2 -0.669870654722E+03 -0.22197E-01 -0.24877E-01 1600 0.890E-01 0.442E-01 DAV: 3 -0.669869541345E+03 0.11134E-02 -0.60319E-03 1792 0.158E-01 0.262E-01 DAV: 4 -0.669869139893E+03 0.40145E-03 -0.42445E-03 1664 0.138E-01 0.959E-02 DAV: 5 -0.669869147940E+03 -0.80474E-05 -0.74664E-04 1696 0.576E-02 44 F= -.67964805E+03 E0= -.67964805E+03 d E =-.401952E-01 curvature: -1.71 expect dE=-0.160E+00 dE for cont linesearch -0.686E-02 ZBRENT: increasing intervall opt : 0.9404 next Energy= -679.651023 (dE=-0.432E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669796985982E+03 0.72154E-01 -0.37658E+01 1408 0.113E+01 0.246E+00 DAV: 2 -0.669889358521E+03 -0.92373E-01 -0.10265E+00 1600 0.180E+00 0.889E-01 DAV: 3 -0.669884422649E+03 0.49359E-02 -0.23842E-02 1792 0.319E-01 0.527E-01 DAV: 4 -0.669882585386E+03 0.18373E-02 -0.17684E-02 1664 0.277E-01 0.193E-01 DAV: 5 -0.669882548039E+03 0.37347E-04 -0.30367E-03 1728 0.117E-01 0.117E-01 DAV: 6 -0.669882557996E+03 -0.99564E-05 -0.91755E-04 1600 0.551E-02 45 F= -.67964794E+03 E0= -.67964794E+03 d E =-.400892E-01 curvature: -0.74 expect dE=-0.256E+00 dE for cont linesearch -0.322E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6527 next Energy= -679.657147 (dE=-0.493E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669862763203E+03 0.19785E-01 -0.97685E+00 1408 0.577E+00 0.121E+00 DAV: 2 -0.669886594591E+03 -0.23831E-01 -0.26330E-01 1632 0.913E-01 0.460E-01 DAV: 3 -0.669885431177E+03 0.11634E-02 -0.62158E-03 1728 0.161E-01 0.282E-01 DAV: 4 -0.669885094866E+03 0.33631E-03 -0.46656E-03 1664 0.142E-01 0.103E-01 DAV: 5 -0.669885113481E+03 -0.18615E-04 -0.80401E-04 1696 0.601E-02 46 F= -.67965742E+03 E0= -.67965742E+03 d E =-.495615E-01 curvature: -2.10 expect dE=-0.351E+00 dE for cont linesearch -0.103E-04 trial: gam= 0.92018 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.231E-02 (trialstep = 0.205E+00) search vector abs. value= 0.109E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669907092934E+03 -0.21998E-01 -0.49279E+00 1408 0.411E+00 0.983E-01 DAV: 2 -0.669919133819E+03 -0.12041E-01 -0.13896E-01 1696 0.671E-01 0.514E-01 DAV: 3 -0.669918172075E+03 0.96174E-03 -0.37421E-03 1728 0.127E-01 0.285E-01 DAV: 4 -0.669917898072E+03 0.27400E-03 -0.25656E-03 1600 0.104E-01 0.745E-02 DAV: 5 -0.669917896573E+03 0.14991E-05 -0.45858E-04 1664 0.451E-02 47 F= -.67968466E+03 E0= -.67968466E+03 d E =-.272457E-01 trial-energy change: -0.027246 1 .order -0.027391 -0.034629 -0.020152 step: 0.4897(harm= 0.4897) dis= 0.02202 next Energy= -679.698832 (dE=-0.414E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669918288984E+03 -0.39091E-03 -0.95339E+00 1408 0.571E+00 0.141E+00 DAV: 2 -0.669941983156E+03 -0.23694E-01 -0.27419E-01 1664 0.939E-01 0.707E-01 DAV: 3 -0.669940231566E+03 0.17516E-02 -0.75159E-03 1792 0.181E-01 0.392E-01 DAV: 4 -0.669939761337E+03 0.47023E-03 -0.52929E-03 1632 0.150E-01 0.106E-01 DAV: 5 -0.669939751077E+03 0.10260E-04 -0.96110E-04 1696 0.654E-02 48 F= -.67969875E+03 E0= -.67969875E+03 d E =-.413337E-01 curvature: -1.57 expect dE=-0.189E+00 dE for cont linesearch -0.130E-04 trial: gam= 0.72192 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.299E-02 (trialstep = 0.262E+00) search vector abs. value= 0.691E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669960756772E+03 -0.20995E-01 -0.46716E+00 1408 0.400E+00 0.105E+00 DAV: 2 -0.669973019188E+03 -0.12262E-01 -0.14309E-01 1664 0.676E-01 0.430E-01 DAV: 3 -0.669972260261E+03 0.75893E-03 -0.40423E-03 1792 0.136E-01 0.254E-01 DAV: 4 -0.669972119149E+03 0.14111E-03 -0.31369E-03 1632 0.115E-01 0.863E-02 DAV: 5 -0.669972094597E+03 0.24552E-04 -0.60658E-04 1696 0.543E-02 49 F= -.67972418E+03 E0= -.67972418E+03 d E =-.254273E-01 trial-energy change: -0.025427 1 .order -0.025361 -0.032076 -0.018646 step: 0.6251(harm= 0.6251) dis= 0.02102 next Energy= -679.737054 (dE=-0.383E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669973274505E+03 -0.11554E-02 -0.90056E+00 1408 0.556E+00 0.144E+00 DAV: 2 -0.669996671299E+03 -0.23397E-01 -0.27466E-01 1664 0.939E-01 0.600E-01 DAV: 3 -0.669995101501E+03 0.15698E-02 -0.79278E-03 1792 0.189E-01 0.355E-01 DAV: 4 -0.669994658677E+03 0.44282E-03 -0.60300E-03 1664 0.160E-01 0.121E-01 DAV: 5 -0.669994574065E+03 0.84612E-04 -0.11750E-03 1664 0.762E-02 0.686E-02 DAV: 6 -0.669994580429E+03 -0.63647E-05 -0.35659E-04 1600 0.353E-02 50 F= -.67973701E+03 E0= -.67973701E+03 d E =-.382626E-01 curvature: -1.76 expect dE=-0.247E+00 dE for cont linesearch -0.101E-05 trial: gam= 1.18729 g(F)= 0.140E+00 g(S)= 0.000E+00 ort =-0.630E-03 (trialstep = 0.208E+00) search vector abs. value= 0.111E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670015546051E+03 -0.20972E-01 -0.44924E+00 1408 0.390E+00 0.792E-01 DAV: 2 -0.670026976779E+03 -0.11431E-01 -0.13479E-01 1632 0.650E-01 0.350E-01 DAV: 3 -0.670026389771E+03 0.58701E-03 -0.36528E-03 1824 0.125E-01 0.215E-01 DAV: 4 -0.670026189493E+03 0.20028E-03 -0.25566E-03 1632 0.101E-01 0.967E-02 DAV: 5 -0.670026187866E+03 0.16270E-05 -0.41011E-04 1600 0.472E-02 51 F= -.67976164E+03 E0= -.67976164E+03 d E =-.246285E-01 trial-energy change: -0.024628 1 .order -0.024594 -0.028958 -0.020230 step: 0.6890(harm= 0.6890) dis= 0.02707 next Energy= -679.785048 (dE=-0.480E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670006946012E+03 0.19243E-01 -0.24086E+01 1408 0.903E+00 0.184E+00 DAV: 2 -0.670068448854E+03 -0.61503E-01 -0.72668E-01 1600 0.151E+00 0.824E-01 DAV: 3 -0.670065033040E+03 0.34158E-02 -0.19770E-02 1824 0.292E-01 0.510E-01 DAV: 4 -0.670063659345E+03 0.13737E-02 -0.14171E-02 1632 0.236E-01 0.231E-01 DAV: 5 -0.670063538140E+03 0.12121E-03 -0.23749E-03 1824 0.111E-01 0.960E-02 DAV: 6 -0.670063568802E+03 -0.30663E-04 -0.51386E-04 1632 0.433E-02 52 F= -.67978257E+03 E0= -.67978257E+03 d E =-.455614E-01 curvature: -2.75 expect dE=-0.395E+00 dE for cont linesearch -0.222E-03 trial: gam= 1.04458 g(F)= 0.144E+00 g(S)= 0.000E+00 ort =-0.949E-02 (trialstep = 0.253E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670078955495E+03 -0.15417E-01 -0.80650E+00 1408 0.524E+00 0.133E+00 DAV: 2 -0.670100489970E+03 -0.21534E-01 -0.24701E-01 1600 0.879E-01 0.643E-01 DAV: 3 -0.670099208502E+03 0.12815E-02 -0.67594E-03 1792 0.171E-01 0.383E-01 DAV: 4 -0.670098990984E+03 0.21752E-03 -0.64100E-03 1600 0.162E-01 0.114E-01 DAV: 5 -0.670098927410E+03 0.63574E-04 -0.12137E-03 1792 0.730E-02 0.705E-02 DAV: 6 -0.670098940666E+03 -0.13256E-04 -0.28859E-04 1504 0.301E-02 53 F= -.67980742E+03 E0= -.67980742E+03 d E =-.248435E-01 trial-energy change: -0.024844 1 .order -0.024419 -0.033806 -0.015033 step: 0.4181(harm= 0.4552) dis= 0.02001 next Energy= -679.812451 (dE=-0.299E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670103261946E+03 -0.43345E-02 -0.34501E+00 1472 0.343E+00 0.878E-01 DAV: 2 -0.670112527014E+03 -0.92651E-02 -0.10639E-01 1632 0.576E-01 0.417E-01 DAV: 3 -0.670111931137E+03 0.59588E-03 -0.28264E-03 1792 0.111E-01 0.245E-01 DAV: 4 -0.670111837105E+03 0.94032E-04 -0.24546E-03 1600 0.993E-02 0.706E-02 DAV: 5 -0.670111822795E+03 0.14310E-04 -0.45925E-04 1760 0.458E-02 54 F= -.67981335E+03 E0= -.67981335E+03 d E =-.307736E-01 curvature: -2.20 expect dE=-0.174E+00 dE for cont linesearch -0.194E-03 trial: gam= 0.40511 g(F)= 0.790E-01 g(S)= 0.000E+00 ort = 0.109E-01 (trialstep = 0.286E+00) search vector abs. value= 0.307E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670130644904E+03 -0.18808E-01 -0.26330E+00 1408 0.304E+00 0.621E-01 DAV: 2 -0.670136747244E+03 -0.61023E-02 -0.74218E-02 1632 0.494E-01 0.240E-01 DAV: 3 -0.670136357859E+03 0.38939E-03 -0.23049E-03 1792 0.998E-02 0.144E-01 DAV: 4 -0.670136206092E+03 0.15177E-03 -0.13769E-03 1632 0.781E-02 0.611E-02 DAV: 5 -0.670136203842E+03 0.22499E-05 -0.23123E-04 1536 0.352E-02 55 F= -.67983286E+03 E0= -.67983286E+03 d E =-.195102E-01 trial-energy change: -0.019510 1 .order -0.019516 -0.023840 -0.015191 step: 0.7879(harm= 0.7879) dis= 0.01909 next Energy= -679.846204 (dE=-0.329E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670141065575E+03 -0.48595E-02 -0.81161E+00 1408 0.533E+00 0.110E+00 DAV: 2 -0.670159785318E+03 -0.18720E-01 -0.22760E-01 1632 0.866E-01 0.424E-01 DAV: 3 -0.670158506692E+03 0.12786E-02 -0.69339E-03 1792 0.173E-01 0.254E-01 DAV: 4 -0.670157966020E+03 0.54067E-03 -0.43023E-03 1664 0.138E-01 0.107E-01 DAV: 5 -0.670157934094E+03 0.31925E-04 -0.77190E-04 1792 0.622E-02 56 F= -.67984594E+03 E0= -.67984594E+03 d E =-.325978E-01 curvature: -1.45 expect dE=-0.158E+00 dE for cont linesearch -0.399E-05 trial: gam= 1.47942 g(F)= 0.109E+00 g(S)= 0.000E+00 ort = 0.919E-03 (trialstep = 0.151E+00) search vector abs. value= 0.784E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670171538046E+03 -0.13572E-01 -0.19895E+00 1408 0.264E+00 0.665E-01 DAV: 2 -0.670176393616E+03 -0.48556E-02 -0.56990E-02 1632 0.429E-01 0.246E-01 DAV: 3 -0.670176119833E+03 0.27378E-03 -0.16093E-03 1792 0.837E-02 0.143E-01 DAV: 4 -0.670176070753E+03 0.49080E-04 -0.12342E-03 1600 0.729E-02 0.544E-02 DAV: 5 -0.670176078510E+03 -0.77570E-05 -0.19761E-04 1376 0.315E-02 57 F= -.67986010E+03 E0= -.67986010E+03 d E =-.141551E-01 trial-energy change: -0.014155 1 .order -0.014115 -0.016662 -0.011568 step: 0.4952(harm= 0.4952) dis= 0.01662 next Energy= -679.873194 (dE=-0.272E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670174960713E+03 0.11100E-02 -0.10279E+01 1408 0.600E+00 0.151E+00 DAV: 2 -0.670199805293E+03 -0.24845E-01 -0.29192E-01 1664 0.973E-01 0.555E-01 DAV: 3 -0.670198295272E+03 0.15100E-02 -0.84967E-03 1792 0.189E-01 0.318E-01 DAV: 4 -0.670197792853E+03 0.50242E-03 -0.59018E-03 1632 0.159E-01 0.122E-01 DAV: 5 -0.670197767475E+03 0.25378E-04 -0.96233E-04 1696 0.671E-02 58 F= -.67987262E+03 E0= -.67987262E+03 d E =-.266784E-01 curvature: -1.76 expect dE=-0.105E+00 dE for cont linesearch -0.226E-04 trial: gam= 0.50718 g(F)= 0.596E-01 g(S)= 0.000E+00 ort =-0.317E-02 (trialstep = 0.220E+00) search vector abs. value= 0.258E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670208650475E+03 -0.10858E-01 -0.11637E+00 1408 0.201E+00 0.450E-01 DAV: 2 -0.670211587387E+03 -0.29369E-02 -0.34768E-02 1664 0.335E-01 0.212E-01 DAV: 3 -0.670211415092E+03 0.17230E-03 -0.94304E-04 1792 0.660E-02 0.121E-01 DAV: 4 -0.670211395780E+03 0.19311E-04 -0.56975E-04 1600 0.507E-02 59 F= -.67988322E+03 E0= -.67988322E+03 d E =-.105933E-01 trial-energy change: -0.010593 1 .order -0.010286 -0.012758 -0.007813 step: 0.5680(harm= 0.5680) dis= 0.01205 next Energy= -679.889081 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670216929087E+03 -0.55140E-02 -0.29123E+00 1408 0.318E+00 0.714E-01 DAV: 2 -0.670224109174E+03 -0.71801E-02 -0.85569E-02 1664 0.528E-01 0.335E-01 DAV: 3 -0.670223605837E+03 0.50334E-03 -0.23369E-03 1824 0.104E-01 0.189E-01 DAV: 4 -0.670223468093E+03 0.13774E-03 -0.14030E-03 1600 0.795E-02 0.667E-02 DAV: 5 -0.670223465174E+03 0.29194E-05 -0.23782E-04 1536 0.370E-02 60 F= -.67989044E+03 E0= -.67989044E+03 d E =-.178208E-01 curvature: -1.26 expect dE=-0.859E-01 dE for cont linesearch -0.957E-04 trial: gam= 1.00522 g(F)= 0.679E-01 g(S)= 0.000E+00 ort = 0.442E-02 (trialstep = 0.221E+00) search vector abs. value= 0.338E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670237138724E+03 -0.13671E-01 -0.16039E+00 1408 0.238E+00 0.539E-01 DAV: 2 -0.670240905483E+03 -0.37668E-02 -0.45319E-02 1760 0.382E-01 0.201E-01 DAV: 3 -0.670240641065E+03 0.26442E-03 -0.12546E-03 1728 0.735E-02 0.118E-01 DAV: 4 -0.670240596217E+03 0.44847E-04 -0.10390E-03 1600 0.637E-02 0.478E-02 DAV: 5 -0.670240590636E+03 0.55817E-05 -0.14955E-04 1472 0.291E-02 61 F= -.67990427E+03 E0= -.67990427E+03 d E =-.138223E-01 trial-energy change: -0.013822 1 .order -0.013841 -0.016032 -0.011650 step: 0.8103(harm= 0.8103) dis= 0.02121 next Energy= -679.919770 (dE=-0.293E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670240911060E+03 -0.31484E-03 -0.11327E+01 1408 0.632E+00 0.143E+00 DAV: 2 -0.670267451469E+03 -0.26540E-01 -0.31924E-01 1760 0.102E+00 0.538E-01 DAV: 3 -0.670265462086E+03 0.19894E-02 -0.87606E-03 1760 0.193E-01 0.318E-01 DAV: 4 -0.670264986769E+03 0.47532E-03 -0.73382E-03 1632 0.169E-01 0.128E-01 DAV: 5 -0.670264903252E+03 0.83517E-04 -0.11770E-03 1856 0.785E-02 0.696E-02 DAV: 6 -0.670264911428E+03 -0.81753E-05 -0.33199E-04 1568 0.345E-02 62 F= -.67991963E+03 E0= -.67991963E+03 d E =-.291906E-01 curvature: -1.89 expect dE=-0.129E+00 dE for cont linesearch -0.202E-05 trial: gam= 1.19810 g(F)= 0.684E-01 g(S)= 0.000E+00 ort =-0.601E-03 (trialstep = 0.208E+00) search vector abs. value= 0.552E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670275472733E+03 -0.10569E-01 -0.22275E+00 1408 0.281E+00 0.560E-01 DAV: 2 -0.670280740702E+03 -0.52680E-02 -0.62203E-02 1696 0.452E-01 0.242E-01 DAV: 3 -0.670280412362E+03 0.32834E-03 -0.15671E-03 1792 0.828E-02 0.145E-01 DAV: 4 -0.670280344901E+03 0.67460E-04 -0.11529E-03 1568 0.695E-02 0.548E-02 DAV: 5 -0.670280349148E+03 -0.42470E-05 -0.18796E-04 1408 0.337E-02 63 F= -.67993094E+03 E0= -.67993094E+03 d E =-.113010E-01 trial-energy change: -0.011301 1 .order -0.011124 -0.014052 -0.008197 step: 0.4984(harm= 0.4984) dis= 0.01523 next Energy= -679.936496 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670282346688E+03 -0.20018E-02 -0.43523E+00 1408 0.393E+00 0.779E-01 DAV: 2 -0.670292600404E+03 -0.10254E-01 -0.12168E-01 1728 0.632E-01 0.345E-01 DAV: 3 -0.670291914874E+03 0.68553E-03 -0.30788E-03 1792 0.117E-01 0.206E-01 DAV: 4 -0.670291745464E+03 0.16941E-03 -0.23249E-03 1600 0.979E-02 0.783E-02 DAV: 5 -0.670291736066E+03 0.93979E-05 -0.41236E-04 1792 0.475E-02 64 F= -.67993646E+03 E0= -.67993646E+03 d E =-.168225E-01 curvature: -2.03 expect dE=-0.971E-01 dE for cont linesearch -0.221E-05 trial: gam= 0.65272 g(F)= 0.478E-01 g(S)= 0.000E+00 ort =-0.774E-03 (trialstep = 0.266E+00) search vector abs. value= 0.282E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670300880895E+03 -0.91354E-02 -0.17970E+00 1408 0.250E+00 0.537E-01 DAV: 2 -0.670305328809E+03 -0.44479E-02 -0.50183E-02 1632 0.398E-01 0.200E-01 DAV: 3 -0.670305075708E+03 0.25310E-03 -0.11874E-03 1792 0.733E-02 0.116E-01 DAV: 4 -0.670305022951E+03 0.52757E-04 -0.78643E-04 1600 0.604E-02 65 F= -.67994653E+03 E0= -.67994653E+03 d E =-.100782E-01 trial-energy change: -0.010078 1 .order -0.009784 -0.012567 -0.007000 step: 0.6000(harm= 0.6000) dis= 0.01353 next Energy= -679.950642 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670308751420E+03 -0.36757E-02 -0.28503E+00 1408 0.314E+00 0.683E-01 DAV: 2 -0.670315720537E+03 -0.69691E-02 -0.79410E-02 1664 0.501E-01 0.257E-01 DAV: 3 -0.670315281425E+03 0.43911E-03 -0.19644E-03 1792 0.946E-02 0.149E-01 DAV: 4 -0.670315167566E+03 0.11386E-03 -0.13020E-03 1600 0.782E-02 0.527E-02 DAV: 5 -0.670315182891E+03 -0.15324E-04 -0.23389E-04 1600 0.333E-02 66 F= -.67995262E+03 E0= -.67995262E+03 d E =-.161677E-01 curvature: -1.79 expect dE=-0.981E-01 dE for cont linesearch -0.424E-03 trial: gam= 0.93223 g(F)= 0.549E-01 g(S)= 0.000E+00 ort = 0.817E-02 (trialstep = 0.298E+00) search vector abs. value= 0.315E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670327783028E+03 -0.12615E-01 -0.23934E+00 1408 0.289E+00 0.612E-01 DAV: 2 -0.670333230448E+03 -0.54474E-02 -0.65460E-02 1728 0.464E-01 0.264E-01 DAV: 3 -0.670332924617E+03 0.30583E-03 -0.19711E-03 1792 0.906E-02 0.147E-01 DAV: 4 -0.670332858241E+03 0.66376E-04 -0.99377E-04 1600 0.633E-02 67 F= -.67996722E+03 E0= -.67996722E+03 d E =-.145982E-01 trial-energy change: -0.014598 1 .order -0.014082 -0.018592 -0.009572 step: 0.4981(harm= 0.6133) dis= 0.01211 next Energy= -679.970606 (dE=-0.180E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670338031873E+03 -0.51073E-02 -0.10889E+00 1408 0.195E+00 0.427E-01 DAV: 2 -0.670340452604E+03 -0.24207E-02 -0.30131E-02 1728 0.317E-01 0.190E-01 DAV: 3 -0.670340308211E+03 0.14439E-03 -0.99060E-04 1792 0.650E-02 0.104E-01 DAV: 4 -0.670340286126E+03 0.22085E-04 -0.50655E-04 1568 0.455E-02 68 F= -.67997256E+03 E0= -.67997256E+03 d E =-.199315E-01 curvature: -1.34 expect dE=-0.250E-01 dE for cont linesearch -0.112E-02 ZBRENT: increasing intervall opt : 0.8992 next Energy= -679.972679 (dE=-0.201E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670335870115E+03 0.44381E-02 -0.43486E+00 1408 0.390E+00 0.838E-01 DAV: 2 -0.670345610369E+03 -0.97403E-02 -0.11900E-01 1728 0.627E-01 0.361E-01 DAV: 3 -0.670345002049E+03 0.60832E-03 -0.36979E-03 1760 0.125E-01 0.200E-01 DAV: 4 -0.670344833811E+03 0.16824E-03 -0.18431E-03 1600 0.867E-02 0.788E-02 DAV: 5 -0.670344836508E+03 -0.26973E-05 -0.28609E-04 1632 0.409E-02 69 F= -.67997287E+03 E0= -.67997287E+03 d E =-.202472E-01 curvature: -0.15 expect dE=-0.123E-01 dE for cont linesearch -0.129E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6964 next Energy= -679.974166 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670342022739E+03 0.28111E-02 -0.11127E+00 1408 0.197E+00 0.407E-01 DAV: 2 -0.670344501712E+03 -0.24790E-02 -0.29738E-02 1728 0.314E-01 0.180E-01 DAV: 3 -0.670344363798E+03 0.13791E-03 -0.90839E-04 1728 0.606E-02 0.104E-01 DAV: 4 -0.670344338866E+03 0.24932E-04 -0.47518E-04 1632 0.432E-02 70 F= -.67997452E+03 E0= -.67997452E+03 d E =-.218978E-01 curvature: -1.84 expect dE=-0.740E-01 dE for cont linesearch -0.572E-04 trial: gam= 1.01358 g(F)= 0.403E-01 g(S)= 0.000E+00 ort = 0.313E-02 (trialstep = 0.321E+00) search vector abs. value= 0.370E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670347768122E+03 -0.34043E-02 -0.33678E+00 1408 0.341E+00 0.764E-01 DAV: 2 -0.670355741028E+03 -0.79729E-02 -0.90523E-02 1696 0.538E-01 0.268E-01 DAV: 3 -0.670355220337E+03 0.52069E-03 -0.22144E-03 1728 0.969E-02 0.152E-01 DAV: 4 -0.670355052244E+03 0.16809E-03 -0.13836E-03 1632 0.774E-02 0.523E-02 DAV: 5 -0.670355053338E+03 -0.10944E-05 -0.24089E-04 1728 0.334E-02 71 F= -.67998278E+03 E0= -.67998278E+03 d E =-.825853E-02 trial-energy change: -0.008259 1 .order -0.008627 -0.013945 -0.003308 step: 0.4209(harm= 0.4209) dis= 0.01143 next Energy= -679.983663 (dE=-0.914E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670355659893E+03 -0.60765E-03 -0.32586E-01 1536 0.106E+00 0.250E-01 DAV: 2 -0.670356440305E+03 -0.78041E-03 -0.89986E-03 1696 0.169E-01 0.850E-02 DAV: 3 -0.670356387254E+03 0.53051E-04 -0.22073E-04 1472 0.324E-02 72 F= -.67998335E+03 E0= -.67998335E+03 d E =-.882530E-02 curvature: -1.79 expect dE=-0.536E-01 dE for cont linesearch -0.101E-04 trial: gam= 0.62414 g(F)= 0.299E-01 g(S)= 0.000E+00 ort = 0.144E-02 (trialstep = 0.341E+00) search vector abs. value= 0.176E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670363706359E+03 -0.72661E-02 -0.16537E+00 1408 0.234E+00 0.432E-01 DAV: 2 -0.670367584647E+03 -0.38783E-02 -0.44744E-02 1632 0.377E-01 0.216E-01 DAV: 3 -0.670367416571E+03 0.16808E-03 -0.11186E-03 1792 0.695E-02 0.133E-01 DAV: 4 -0.670367366603E+03 0.49968E-04 -0.72661E-04 1568 0.563E-02 73 F= -.67999191E+03 E0= -.67999191E+03 d E =-.856313E-02 trial-energy change: -0.008563 1 .order -0.008277 -0.010494 -0.006059 step: 0.8069(harm= 0.8069) dis= 0.01675 next Energy= -679.995763 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670369089728E+03 -0.16732E-02 -0.31097E+00 1408 0.321E+00 0.602E-01 DAV: 2 -0.670376495184E+03 -0.74055E-02 -0.86135E-02 1664 0.523E-01 0.307E-01 DAV: 3 -0.670376140297E+03 0.35489E-03 -0.21838E-03 1792 0.989E-02 0.188E-01 DAV: 4 -0.670376027655E+03 0.11264E-03 -0.14912E-03 1664 0.802E-02 0.669E-02 DAV: 5 -0.670376022993E+03 0.46622E-05 -0.26175E-04 1568 0.386E-02 74 F= -.67999726E+03 E0= -.67999726E+03 d E =-.139113E-01 curvature: -2.31 expect dE=-0.118E+00 dE for cont linesearch -0.170E-03 trial: gam= 1.61894 g(F)= 0.513E-01 g(S)= 0.000E+00 ort = 0.360E-02 (trialstep = 0.146E+00) search vector abs. value= 0.524E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670383088678E+03 -0.70610E-02 -0.87546E-01 1408 0.173E+00 0.338E-01 DAV: 2 -0.670385291123E+03 -0.22024E-02 -0.24990E-02 1664 0.280E-01 0.142E-01 DAV: 3 -0.670385192410E+03 0.98713E-04 -0.61232E-04 1792 0.525E-02 75 F= -.68000457E+03 E0= -.68000457E+03 d E =-.730788E-02 trial-energy change: -0.007308 1 .order -0.007249 -0.008332 -0.006166 step: 0.5605(harm= 0.5605) dis= 0.01976 next Energy= -680.013280 (dE=-0.160E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670383396588E+03 0.18945E-02 -0.70550E+00 1408 0.490E+00 0.957E-01 DAV: 2 -0.670400358002E+03 -0.16961E-01 -0.19572E-01 1664 0.790E-01 0.416E-01 DAV: 3 -0.670399555438E+03 0.80256E-03 -0.50246E-03 1792 0.146E-01 0.249E-01 DAV: 4 -0.670399322660E+03 0.23278E-03 -0.34777E-03 1632 0.123E-01 0.101E-01 DAV: 5 -0.670399327040E+03 -0.43797E-05 -0.61935E-04 1792 0.575E-02 76 F= -.68001340E+03 E0= -.68001340E+03 d E =-.161402E-01 curvature: -2.57 expect dE=-0.919E-01 dE for cont linesearch -0.132E-04 trial: gam= 0.80806 g(F)= 0.358E-01 g(S)= 0.000E+00 ort = 0.164E-02 (trialstep = 0.229E+00) search vector abs. value= 0.381E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670404774960E+03 -0.54523E-02 -0.15884E+00 1408 0.231E+00 0.511E-01 DAV: 2 -0.670408819440E+03 -0.40445E-02 -0.45420E-02 1632 0.371E-01 0.180E-01 DAV: 3 -0.670408606616E+03 0.21282E-03 -0.10982E-03 1792 0.718E-02 0.109E-01 DAV: 4 -0.670408611167E+03 -0.45511E-05 -0.93058E-04 1632 0.621E-02 77 F= -.68002010E+03 E0= -.68002010E+03 d E =-.670584E-02 trial-energy change: -0.006706 1 .order -0.006302 -0.008482 -0.004123 step: 0.3462(harm= 0.4451) dis= 0.00995 next Energy= -680.021219 (dE=-0.782E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670410997410E+03 -0.23908E-02 -0.42448E-01 1536 0.119E+00 0.272E-01 DAV: 2 -0.670412081251E+03 -0.10838E-02 -0.12465E-02 1696 0.195E-01 0.996E-02 DAV: 3 -0.670412018761E+03 0.62491E-04 -0.33309E-04 1664 0.409E-02 78 F= -.68002219E+03 E0= -.68002219E+03 d E =-.879284E-02 curvature: -1.81 expect dE=-0.385E-01 dE for cont linesearch -0.825E-03 ZBRENT: increasing intervall opt : 0.5813 next Energy= -680.024152 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670412245217E+03 -0.16397E-03 -0.16623E+00 1408 0.236E+00 0.525E-01 DAV: 2 -0.670416243486E+03 -0.39983E-02 -0.45763E-02 1664 0.375E-01 0.189E-01 DAV: 3 -0.670416027813E+03 0.21567E-03 -0.11404E-03 1792 0.703E-02 0.115E-01 DAV: 4 -0.670415991454E+03 0.36360E-04 -0.89778E-04 1632 0.628E-02 79 F= -.68002353E+03 E0= -.68002353E+03 d E =-.101346E-01 curvature: -4.29 expect dE=-0.192E+00 dE for cont linesearch -0.308E-03 trial: gam= 1.27373 g(F)= 0.446E-01 g(S)= 0.000E+00 ort =-0.523E-02 (trialstep = 0.176E+00) search vector abs. value= 0.649E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670420836137E+03 -0.48083E-02 -0.15245E+00 1472 0.224E+00 0.430E-01 DAV: 2 -0.670424708283E+03 -0.38721E-02 -0.44306E-02 1600 0.369E-01 0.202E-01 DAV: 3 -0.670424545043E+03 0.16324E-03 -0.10561E-03 1792 0.693E-02 0.121E-01 DAV: 4 -0.670424529151E+03 0.15892E-04 -0.76421E-04 1600 0.555E-02 80 F= -.68002978E+03 E0= -.68002978E+03 d E =-.624180E-02 trial-energy change: -0.006242 1 .order -0.005621 -0.006666 -0.004575 step: 0.5596(harm= 0.5596) dis= 0.02215 next Energy= -680.034161 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670418024058E+03 0.65210E-02 -0.72803E+00 1408 0.490E+00 0.937E-01 DAV: 2 -0.670436407407E+03 -0.18383E-01 -0.20783E-01 1600 0.798E-01 0.441E-01 DAV: 3 -0.670435569848E+03 0.83756E-03 -0.48027E-03 1792 0.146E-01 0.264E-01 DAV: 4 -0.670435388675E+03 0.18117E-03 -0.35352E-03 1632 0.119E-01 0.102E-01 DAV: 5 -0.670435393821E+03 -0.51459E-05 -0.64953E-04 1760 0.573E-02 81 F= -.68003567E+03 E0= -.68003567E+03 d E =-.121317E-01 curvature: -4.78 expect dE=-0.245E+00 dE for cont linesearch -0.369E-04 trial: gam= 0.94320 g(F)= 0.513E-01 g(S)= 0.000E+00 ort = 0.224E-02 (trialstep = 0.252E+00) search vector abs. value= 0.633E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670440824719E+03 -0.54360E-02 -0.34978E+00 1408 0.342E+00 0.637E-01 DAV: 2 -0.670449276604E+03 -0.84519E-02 -0.95022E-02 1664 0.541E-01 0.263E-01 DAV: 3 -0.670448890872E+03 0.38573E-03 -0.20393E-03 1760 0.957E-02 0.161E-01 DAV: 4 -0.670448796622E+03 0.94251E-04 -0.17538E-03 1600 0.885E-02 0.612E-02 DAV: 5 -0.670448812505E+03 -0.15883E-04 -0.31207E-04 1632 0.379E-02 82 F= -.68004611E+03 E0= -.68004611E+03 d E =-.104429E-01 trial-energy change: -0.010443 1 .order -0.010443 -0.013475 -0.007411 step: 0.5607(harm= 0.5607) dis= 0.02283 next Energy= -680.050637 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670444985693E+03 0.38109E-02 -0.52287E+00 1408 0.419E+00 0.779E-01 DAV: 2 -0.670457621074E+03 -0.12635E-01 -0.14235E-01 1696 0.663E-01 0.328E-01 DAV: 3 -0.670457006698E+03 0.61438E-03 -0.30698E-03 1792 0.118E-01 0.201E-01 DAV: 4 -0.670456818511E+03 0.18819E-03 -0.27406E-03 1600 0.112E-01 0.761E-02 DAV: 5 -0.670456828791E+03 -0.10281E-04 -0.50009E-04 1696 0.477E-02 83 F= -.68005054E+03 E0= -.68005054E+03 d E =-.148717E-01 curvature: -3.32 expect dE=-0.127E+00 dE for cont linesearch -0.145E-05 trial: gam= 0.82819 g(F)= 0.381E-01 g(S)= 0.000E+00 ort =-0.525E-03 (trialstep = 0.314E+00) search vector abs. value= 0.471E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670458880395E+03 -0.20619E-02 -0.39065E+00 1408 0.363E+00 0.639E-01 DAV: 2 -0.670468186550E+03 -0.93062E-02 -0.10612E-01 1664 0.580E-01 0.307E-01 DAV: 3 -0.670467715300E+03 0.47125E-03 -0.23495E-03 1760 0.103E-01 0.192E-01 DAV: 4 -0.670467542989E+03 0.17231E-03 -0.20407E-03 1632 0.973E-02 0.721E-02 DAV: 5 -0.670467550186E+03 -0.71972E-05 -0.40985E-04 1664 0.450E-02 84 F= -.68005822E+03 E0= -.68005822E+03 d E =-.768307E-02 trial-energy change: -0.007683 1 .order -0.007755 -0.011824 -0.003686 step: 0.4563(harm= 0.4563) dis= 0.01486 next Energy= -680.059127 (dE=-0.859E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670467828403E+03 -0.28541E-03 -0.79942E-01 1472 0.164E+00 0.294E-01 DAV: 2 -0.670469747793E+03 -0.19194E-02 -0.21896E-02 1696 0.263E-01 0.141E-01 DAV: 3 -0.670469649582E+03 0.98211E-04 -0.46482E-04 1760 0.475E-02 85 F= -.68005896E+03 E0= -.68005896E+03 d E =-.841953E-02 curvature: -2.85 expect dE=-0.658E-01 dE for cont linesearch -0.140E-04 trial: gam= 0.53629 g(F)= 0.231E-01 g(S)= 0.000E+00 ort =-0.152E-02 (trialstep = 0.342E+00) search vector abs. value= 0.157E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670473040025E+03 -0.32922E-02 -0.14578E+00 1408 0.223E+00 0.487E-01 DAV: 2 -0.670476492372E+03 -0.34523E-02 -0.40134E-02 1664 0.363E-01 0.191E-01 DAV: 3 -0.670476328596E+03 0.16378E-03 -0.10703E-03 1792 0.674E-02 0.111E-01 DAV: 4 -0.670476294548E+03 0.34048E-04 -0.53363E-04 1600 0.479E-02 86 F= -.68006404E+03 E0= -.68006404E+03 d E =-.507901E-02 trial-energy change: -0.005079 1 .order -0.004859 -0.007617 -0.002100 step: 0.4728(harm= 0.4728) dis= 0.00794 next Energy= -680.064215 (dE=-0.526E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670477020856E+03 -0.69226E-03 -0.21398E-01 1536 0.854E-01 0.196E-01 DAV: 2 -0.670477550931E+03 -0.53007E-03 -0.62161E-03 1728 0.142E-01 0.788E-02 DAV: 3 -0.670477524478E+03 0.26453E-04 -0.16400E-04 1408 0.291E-02 87 F= -.68006467E+03 E0= -.68006467E+03 d E =-.571587E-02 curvature: -1.67 expect dE=-0.316E-01 dE for cont linesearch -0.368E-04 trial: gam= 0.69692 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.186E-02 (trialstep = 0.369E+00) search vector abs. value= 0.978E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670481914211E+03 -0.43633E-02 -0.12626E+00 1472 0.208E+00 0.438E-01 DAV: 2 -0.670484685672E+03 -0.27715E-02 -0.33321E-02 1728 0.329E-01 0.182E-01 DAV: 3 -0.670484490568E+03 0.19510E-03 -0.85957E-04 1760 0.613E-02 0.108E-01 DAV: 4 -0.670484437771E+03 0.52797E-04 -0.61761E-04 1600 0.519E-02 88 F= -.68007018E+03 E0= -.68007018E+03 d E =-.551088E-02 trial-energy change: -0.005511 1 .order -0.005206 -0.007470 -0.002941 step: 0.6079(harm= 0.6079) dis= 0.00692 next Energy= -680.070833 (dE=-0.616E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670485611366E+03 -0.11208E-02 -0.53730E-01 1472 0.136E+00 0.292E-01 DAV: 2 -0.670486799574E+03 -0.11882E-02 -0.14656E-02 1760 0.218E-01 0.121E-01 DAV: 3 -0.670486701221E+03 0.98352E-04 -0.37574E-04 1760 0.422E-02 89 F= -.68007153E+03 E0= -.68007153E+03 d E =-.686191E-02 curvature: -1.47 expect dE=-0.302E-01 dE for cont linesearch -0.457E-04 trial: gam= 1.12685 g(F)= 0.206E-01 g(S)= 0.000E+00 ort = 0.175E-02 (trialstep = 0.274E+00) search vector abs. value= 0.149E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670489657394E+03 -0.28578E-02 -0.11162E+00 1472 0.196E+00 0.459E-01 DAV: 2 -0.670492139998E+03 -0.24826E-02 -0.29222E-02 1728 0.307E-01 0.166E-01 DAV: 3 -0.670491978420E+03 0.16158E-03 -0.76312E-04 1760 0.580E-02 0.967E-02 DAV: 4 -0.670491954056E+03 0.24364E-04 -0.57618E-04 1536 0.502E-02 90 F= -.68007611E+03 E0= -.68007611E+03 d E =-.457289E-02 trial-energy change: -0.004573 1 .order -0.004374 -0.006179 -0.002569 step: 0.4688(harm= 0.4688) dis= 0.00678 next Energy= -680.076823 (dE=-0.529E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670492640635E+03 -0.66222E-03 -0.57463E-01 1472 0.140E+00 0.334E-01 DAV: 2 -0.670493982422E+03 -0.13418E-02 -0.15824E-02 1728 0.224E-01 0.122E-01 DAV: 3 -0.670493882542E+03 0.99880E-04 -0.40055E-04 1664 0.450E-02 91 F= -.68007755E+03 E0= -.68007755E+03 d E =-.601284E-02 curvature: -1.54 expect dE=-0.235E-01 dE for cont linesearch -0.122E-03 ZBRENT: increasing intervall opt : 0.8586 next Energy= -680.076558 (dE=-0.502E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670488373045E+03 0.56094E-02 -0.22641E+00 1408 0.279E+00 0.653E-01 DAV: 2 -0.670493414208E+03 -0.50412E-02 -0.59286E-02 1696 0.437E-01 0.238E-01 DAV: 3 -0.670493068739E+03 0.34547E-03 -0.15749E-03 1760 0.837E-02 0.137E-01 DAV: 4 -0.670492984403E+03 0.84336E-04 -0.11579E-03 1664 0.724E-02 0.506E-02 DAV: 5 -0.670492978935E+03 0.54679E-05 -0.19500E-04 1568 0.314E-02 92 F= -.68007565E+03 E0= -.68007565E+03 d E =-.412060E-02 curvature: 12.56 expect dE= 0.766E+00 dE for cont linesearch 0.140E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5507 next Energy= -680.077687 (dE=-0.615E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670491241736E+03 0.17427E-02 -0.14253E+00 1408 0.222E+00 0.502E-01 DAV: 2 -0.670494509337E+03 -0.32676E-02 -0.37548E-02 1632 0.347E-01 0.182E-01 DAV: 3 -0.670494289284E+03 0.22005E-03 -0.93198E-04 1728 0.644E-02 0.105E-01 DAV: 4 -0.670494246351E+03 0.42932E-04 -0.73145E-04 1600 0.558E-02 93 F= -.68007770E+03 E0= -.68007770E+03 d E =-.617025E-02 curvature: -0.13 expect dE=-0.267E-02 dE for cont linesearch -0.428E-05 trial: gam= 1.06963 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.225E-02 (trialstep = 0.250E+00) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670496755796E+03 -0.24665E-02 -0.12172E+00 1408 0.205E+00 0.344E-01 DAV: 2 -0.670499501226E+03 -0.27454E-02 -0.31135E-02 1600 0.317E-01 0.167E-01 DAV: 3 -0.670499349225E+03 0.15200E-03 -0.69616E-04 1792 0.561E-02 0.103E-01 DAV: 4 -0.670499301332E+03 0.47893E-04 -0.60118E-04 1632 0.509E-02 94 F= -.68008194E+03 E0= -.68008194E+03 d E =-.423699E-02 trial-energy change: -0.004237 1 .order -0.004290 -0.005885 -0.002696 step: 0.4606(harm= 0.4606) dis= 0.00773 next Energy= -680.083134 (dE=-0.543E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670500185909E+03 -0.83668E-03 -0.87556E-01 1408 0.174E+00 0.307E-01 DAV: 2 -0.670502164340E+03 -0.19784E-02 -0.23412E-02 1664 0.276E-01 0.151E-01 DAV: 3 -0.670502047472E+03 0.11687E-03 -0.57491E-04 1824 0.533E-02 0.917E-02 DAV: 4 -0.670502029576E+03 0.17896E-04 -0.50822E-04 1536 0.457E-02 95 F= -.68008397E+03 E0= -.68008397E+03 d E =-.626472E-02 curvature: -1.92 expect dE=-0.342E-01 dE for cont linesearch -0.204E-03 ZBRENT: increasing intervall opt : 0.8825 next Energy= -680.083272 (dE=-0.557E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670495667011E+03 0.63805E-02 -0.34949E+00 1408 0.347E+00 0.601E-01 DAV: 2 -0.670503586408E+03 -0.79194E-02 -0.92087E-02 1600 0.546E-01 0.293E-01 DAV: 3 -0.670503142709E+03 0.44370E-03 -0.22061E-03 1824 0.103E-01 0.179E-01 DAV: 4 -0.670503042259E+03 0.10045E-03 -0.19552E-03 1632 0.906E-02 0.720E-02 DAV: 5 -0.670503027764E+03 0.14495E-04 -0.34876E-04 1728 0.433E-02 96 F= -.68008354E+03 E0= -.68008354E+03 d E =-.583594E-02 curvature: 6.54 expect dE= 0.336E+00 dE for cont linesearch 0.191E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6196 next Energy= -680.084333 (dE=-0.663E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670500326547E+03 0.27157E-02 -0.13595E+00 1408 0.217E+00 0.364E-01 DAV: 2 -0.670503363100E+03 -0.30366E-02 -0.34888E-02 1632 0.337E-01 0.179E-01 DAV: 3 -0.670503194160E+03 0.16894E-03 -0.82689E-04 1792 0.612E-02 0.110E-01 DAV: 4 -0.670503144041E+03 0.50119E-04 -0.69142E-04 1664 0.544E-02 97 F= -.68008455E+03 E0= -.68008455E+03 d E =-.684554E-02 curvature: -1.25 expect dE=-0.330E-01 dE for cont linesearch -0.587E-04 trial: gam= 1.05640 g(F)= 0.265E-01 g(S)= 0.000E+00 ort = 0.304E-02 (trialstep = 0.252E+00) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670505719198E+03 -0.25250E-02 -0.18108E+00 1408 0.249E+00 0.492E-01 DAV: 2 -0.670509810077E+03 -0.40909E-02 -0.45892E-02 1632 0.382E-01 0.200E-01 DAV: 3 -0.670509528176E+03 0.28190E-03 -0.98808E-04 1792 0.672E-02 0.119E-01 DAV: 4 -0.670509451988E+03 0.76188E-04 -0.84175E-04 1664 0.600E-02 98 F= -.68008976E+03 E0= -.68008976E+03 d E =-.521179E-02 trial-energy change: -0.005212 1 .order -0.005201 -0.007480 -0.002922 step: 0.4137(harm= 0.4137) dis= 0.00765 next Energy= -680.090688 (dE=-0.614E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670510392518E+03 -0.86434E-03 -0.74965E-01 1408 0.160E+00 0.329E-01 DAV: 2 -0.670512081169E+03 -0.16887E-02 -0.19718E-02 1696 0.251E-01 0.137E-01 DAV: 3 -0.670511961861E+03 0.11931E-03 -0.48858E-04 1760 0.492E-02 0.802E-02 DAV: 4 -0.670511939867E+03 0.21995E-04 -0.40661E-04 1472 0.417E-02 99 F= -.68009154E+03 E0= -.68009154E+03 d E =-.698855E-02 curvature: -1.75 expect dE=-0.305E-01 dE for cont linesearch -0.173E-03 ZBRENT: increasing intervall opt : 0.7369 next Energy= -680.091017 (dE=-0.647E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670506772333E+03 0.51895E-02 -0.29868E+00 1408 0.319E+00 0.638E-01 DAV: 2 -0.670513509445E+03 -0.67371E-02 -0.77157E-02 1664 0.496E-01 0.267E-01 DAV: 3 -0.670513036335E+03 0.47311E-03 -0.17886E-03 1792 0.929E-02 0.158E-01 DAV: 4 -0.670512930801E+03 0.10553E-03 -0.15643E-03 1664 0.815E-02 0.570E-02 DAV: 5 -0.670512920569E+03 0.10231E-04 -0.29052E-04 1632 0.381E-02 100 F= -.68009108E+03 E0= -.68009108E+03 d E =-.652672E-02 curvature: 5.27 expect dE= 0.291E+00 dE for cont linesearch 0.168E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5293 next Energy= -680.091827 (dE=-0.728E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670510438171E+03 0.24926E-02 -0.12312E+00 1408 0.205E+00 0.399E-01 DAV: 2 -0.670513174503E+03 -0.27363E-02 -0.31139E-02 1632 0.316E-01 0.168E-01 DAV: 3 -0.670512985111E+03 0.18939E-03 -0.71214E-04 1728 0.570E-02 0.997E-02 DAV: 4 -0.670512939552E+03 0.45559E-04 -0.60748E-04 1632 0.507E-02 101 F= -.68009203E+03 E0= -.68009203E+03 d E =-.747528E-02 curvature: -0.91 expect dE=-0.240E-01 dE for cont linesearch -0.548E-04 trial: gam= 0.97984 g(F)= 0.265E-01 g(S)= 0.000E+00 ort = 0.390E-02 (trialstep = 0.281E+00) search vector abs. value= 0.276E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670514405416E+03 -0.14203E-02 -0.23993E+00 1408 0.284E+00 0.440E-01 DAV: 2 -0.670519543435E+03 -0.51380E-02 -0.58947E-02 1664 0.432E-01 0.221E-01 DAV: 3 -0.670519230059E+03 0.31338E-03 -0.13438E-03 1760 0.767E-02 0.137E-01 DAV: 4 -0.670519086176E+03 0.14388E-03 -0.10446E-03 1632 0.681E-02 0.524E-02 DAV: 5 -0.670519077338E+03 0.88377E-05 -0.18948E-04 1536 0.314E-02 102 F= -.68009766E+03 E0= -.68009766E+03 d E =-.563508E-02 trial-energy change: -0.005635 1 .order -0.006050 -0.008507 -0.003593 step: 0.4859(harm= 0.4859) dis= 0.00890 next Energy= -680.099389 (dE=-0.736E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670518461533E+03 0.62464E-03 -0.12842E+00 1408 0.208E+00 0.331E-01 DAV: 2 -0.670521234912E+03 -0.27734E-02 -0.32258E-02 1664 0.319E-01 0.162E-01 DAV: 3 -0.670521064279E+03 0.17063E-03 -0.75451E-04 1760 0.593E-02 0.100E-01 DAV: 4 -0.670520994811E+03 0.69468E-04 -0.60708E-04 1568 0.520E-02 103 F= -.68009920E+03 E0= -.68009920E+03 d E =-.717251E-02 curvature: -2.21 expect dE=-0.421E-01 dE for cont linesearch -0.678E-06 trial: gam= 0.66609 g(F)= 0.191E-01 g(S)= 0.000E+00 ort =-0.291E-03 (trialstep = 0.322E+00) search vector abs. value= 0.141E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670522682061E+03 -0.16178E-02 -0.14969E+00 1408 0.229E+00 0.468E-01 DAV: 2 -0.670526021750E+03 -0.33397E-02 -0.39126E-02 1632 0.359E-01 0.216E-01 DAV: 3 -0.670525791125E+03 0.23063E-03 -0.97694E-04 1792 0.705E-02 0.124E-01 DAV: 4 -0.670525750941E+03 0.40184E-04 -0.78145E-04 1664 0.586E-02 104 F= -.68010337E+03 E0= -.68010337E+03 d E =-.417352E-02 trial-energy change: -0.004174 1 .order -0.003686 -0.006070 -0.001302 step: 0.3731(harm= 0.4096) dis= 0.00465 next Energy= -680.103477 (dE=-0.428E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670525996611E+03 -0.20549E-03 -0.39079E-02 1632 0.369E-01 0.852E-02 DAV: 2 -0.670526090189E+03 -0.93578E-04 -0.11952E-03 1728 0.624E-02 0.458E-02 DAV: 3 -0.670526080989E+03 0.92004E-05 -0.35565E-05 1056 0.160E-02 105 F= -.68010361E+03 E0= -.68010361E+03 d E =-.440959E-02 curvature: -1.27 expect dE=-0.132E-01 dE for cont linesearch -0.131E-03 ZBRENT: increasing intervall opt : 0.4758 next Energy= -680.103978 (dE=-0.478E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670526119773E+03 -0.29584E-04 -0.15068E-01 1408 0.726E-01 0.151E-01 DAV: 2 -0.670526436667E+03 -0.31689E-03 -0.38183E-03 1664 0.113E-01 0.700E-02 DAV: 3 -0.670526416286E+03 0.20381E-04 -0.90377E-05 1152 0.215E-02 106 F= -.68010375E+03 E0= -.68010375E+03 d E =-.455608E-02 curvature: -3.57 expect dE=-0.582E-01 dE for cont linesearch -0.900E-05 trial: gam= 0.94178 g(F)= 0.163E-01 g(S)= 0.000E+00 ort =-0.597E-03 (trialstep = 0.353E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670526668273E+03 -0.23161E-03 -0.20117E+00 1408 0.261E+00 0.486E-01 DAV: 2 -0.670530944136E+03 -0.42759E-02 -0.48257E-02 1664 0.396E-01 0.226E-01 DAV: 3 -0.670530658225E+03 0.28591E-03 -0.10841E-03 1792 0.720E-02 0.132E-01 DAV: 4 -0.670530595438E+03 0.62787E-04 -0.90156E-04 1664 0.636E-02 107 F= -.68010739E+03 E0= -.68010739E+03 d E =-.363821E-02 trial-energy change: -0.003638 1 .order -0.003163 -0.005551 -0.000774 step: 0.3871(harm= 0.4097) dis= 0.00511 next Energy= -680.107431 (dE=-0.368E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670530749318E+03 -0.91093E-04 -0.20358E-02 1600 0.262E-01 0.617E-02 DAV: 2 -0.670530794797E+03 -0.45480E-04 -0.62823E-04 1664 0.452E-02 108 F= -.68010754E+03 E0= -.68010754E+03 d E =-.378380E-02 curvature: -1.54 expect dE=-0.188E-01 dE for cont linesearch -0.136E-03 ZBRENT: increasing intervall opt : 0.4561 next Energy= -680.107872 (dE=-0.412E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670530951792E+03 -0.20247E-03 -0.77040E-02 1472 0.511E-01 0.106E-01 DAV: 2 -0.670531107556E+03 -0.15576E-03 -0.17795E-03 1664 0.766E-02 0.528E-02 DAV: 3 -0.670531094290E+03 0.13266E-04 -0.38684E-05 1088 0.152E-02 109 F= -.68010773E+03 E0= -.68010773E+03 d E =-.397531E-02 curvature: -3.79 expect dE=-0.558E-01 dE for cont linesearch -0.100E-03 trial: gam= 0.60940 g(F)= 0.147E-01 g(S)= 0.000E+00 ort = 0.193E-02 (trialstep = 0.373E+00) search vector abs. value= 0.692E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670532364975E+03 -0.12574E-02 -0.11567E+00 1408 0.196E+00 0.396E-01 DAV: 2 -0.670534868588E+03 -0.25036E-02 -0.28521E-02 1664 0.301E-01 0.169E-01 DAV: 3 -0.670534678075E+03 0.19051E-03 -0.73162E-04 1760 0.574E-02 0.956E-02 DAV: 4 -0.670534630091E+03 0.47984E-04 -0.46847E-04 1632 0.458E-02 110 F= -.68011158E+03 E0= -.68011158E+03 d E =-.384859E-02 trial-energy change: -0.003849 1 .order -0.003599 -0.005941 -0.001257 step: 0.4734(harm= 0.4734) dis= 0.00558 next Energy= -680.111497 (dE=-0.377E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670534700059E+03 -0.21985E-04 -0.84817E-02 1600 0.531E-01 0.117E-01 DAV: 2 -0.670534885450E+03 -0.18539E-03 -0.22035E-03 1664 0.838E-02 0.520E-02 DAV: 3 -0.670534869081E+03 0.16370E-04 -0.55162E-05 1088 0.183E-02 111 F= -.68011190E+03 E0= -.68011190E+03 d E =-.416998E-02 curvature: -1.03 expect dE=-0.121E-01 dE for cont linesearch -0.615E-04 trial: gam= 0.77537 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.203E-02 (trialstep = 0.393E+00) search vector abs. value= 0.565E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670536049561E+03 -0.11641E-02 -0.93333E-01 1408 0.181E+00 0.443E-01 DAV: 2 -0.670538100295E+03 -0.20507E-02 -0.24241E-02 1664 0.284E-01 0.202E-01 DAV: 3 -0.670537930837E+03 0.16946E-03 -0.75138E-04 1760 0.597E-02 0.107E-01 DAV: 4 -0.670537888315E+03 0.42522E-04 -0.43951E-04 1664 0.462E-02 112 F= -.68011530E+03 E0= -.68011530E+03 d E =-.340305E-02 trial-energy change: -0.003403 1 .order -0.003240 -0.005240 -0.001240 step: 0.5152(harm= 0.5152) dis= 0.00529 next Energy= -680.115331 (dE=-0.343E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670537903019E+03 0.27818E-04 -0.90987E-02 1536 0.566E-01 0.146E-01 DAV: 2 -0.670538106205E+03 -0.20319E-03 -0.25438E-03 1664 0.920E-02 0.696E-02 DAV: 3 -0.670538084245E+03 0.21961E-04 -0.72803E-05 1088 0.217E-02 113 F= -.68011562E+03 E0= -.68011562E+03 d E =-.371617E-02 curvature: -1.09 expect dE=-0.121E-01 dE for cont linesearch -0.430E-04 trial: gam= 1.04120 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.149E-02 (trialstep = 0.313E+00) search vector abs. value= 0.754E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670539067362E+03 -0.96116E-03 -0.83672E-01 1408 0.170E+00 0.305E-01 DAV: 2 -0.670540842634E+03 -0.17753E-02 -0.20203E-02 1632 0.257E-01 0.124E-01 DAV: 3 -0.670540738321E+03 0.10431E-03 -0.51629E-04 1792 0.479E-02 0.745E-02 DAV: 4 -0.670540707585E+03 0.30736E-04 -0.35303E-04 1504 0.406E-02 114 F= -.68011876E+03 E0= -.68011876E+03 d E =-.314155E-02 trial-energy change: -0.003142 1 .order -0.002960 -0.003944 -0.001976 step: 0.6273(harm= 0.6273) dis= 0.00718 next Energy= -680.119568 (dE=-0.395E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670540062770E+03 0.67555E-03 -0.85104E-01 1408 0.171E+00 0.312E-01 DAV: 2 -0.670541900443E+03 -0.18377E-02 -0.21012E-02 1664 0.262E-01 0.128E-01 DAV: 3 -0.670541783972E+03 0.11647E-03 -0.52662E-04 1760 0.505E-02 0.761E-02 DAV: 4 -0.670541754216E+03 0.29756E-04 -0.41294E-04 1600 0.433E-02 115 F= -.68012032E+03 E0= -.68012032E+03 d E =-.470073E-02 curvature: -1.88 expect dE=-0.260E-01 dE for cont linesearch -0.261E-04 trial: gam= 1.12127 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.102E-02 (trialstep = 0.255E+00) search vector abs. value= 0.111E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670543133642E+03 -0.13497E-02 -0.77946E-01 1408 0.161E+00 0.286E-01 DAV: 2 -0.670544824637E+03 -0.16910E-02 -0.19637E-02 1632 0.254E-01 0.136E-01 DAV: 3 -0.670544720688E+03 0.10395E-03 -0.47298E-04 1792 0.475E-02 0.810E-02 DAV: 4 -0.670544695432E+03 0.25256E-04 -0.34070E-04 1504 0.387E-02 116 F= -.68012359E+03 E0= -.68012359E+03 d E =-.327873E-02 trial-energy change: -0.003279 1 .order -0.002994 -0.003829 -0.002160 step: 0.5860(harm= 0.5860) dis= 0.00939 next Energy= -680.124708 (dE=-0.439E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670543415369E+03 0.13053E-02 -0.13042E+00 1408 0.209E+00 0.374E-01 DAV: 2 -0.670546234891E+03 -0.28195E-02 -0.32603E-02 1632 0.326E-01 0.179E-01 DAV: 3 -0.670546050686E+03 0.18421E-03 -0.77489E-04 1792 0.606E-02 0.107E-01 DAV: 4 -0.670545998254E+03 0.52432E-04 -0.56382E-04 1664 0.500E-02 117 F= -.68012532E+03 E0= -.68012532E+03 d E =-.500557E-02 curvature: -2.17 expect dE=-0.381E-01 dE for cont linesearch -0.252E-05 trial: gam= 1.43820 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.359E-03 (trialstep = 0.145E+00) search vector abs. value= 0.246E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670547150909E+03 -0.11002E-02 -0.52134E-01 1408 0.133E+00 0.200E-01 DAV: 2 -0.670548260455E+03 -0.11095E-02 -0.12726E-02 1632 0.204E-01 0.110E-01 DAV: 3 -0.670548206878E+03 0.53577E-04 -0.29640E-04 1664 0.379E-02 118 F= -.68012774E+03 E0= -.68012774E+03 d E =-.241384E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002414 1 .order -0.002297 -0.002470 -0.002125 step: 0.5801(harm= 1.0380) dis= 0.01401 next Energy= -680.134161 (dE=-0.884E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670542646893E+03 0.56136E-02 -0.46465E+00 1408 0.397E+00 0.585E-01 DAV: 2 -0.670552185015E+03 -0.95381E-02 -0.10872E-01 1600 0.598E-01 0.322E-01 DAV: 3 -0.670551743198E+03 0.44182E-03 -0.25960E-03 1792 0.105E-01 0.209E-01 DAV: 4 -0.670551565341E+03 0.17786E-03 -0.22134E-03 1728 0.105E-01 0.710E-02 DAV: 5 -0.670551561383E+03 0.39579E-05 -0.44103E-04 1728 0.464E-02 119 F= -.68013168E+03 E0= -.68013168E+03 d E =-.635415E-02 curvature: -5.52 expect dE=-0.113E+00 dE for cont linesearch -0.333E-03 trial: gam= 0.79075 g(F)= 0.204E-01 g(S)= 0.000E+00 ort = 0.385E-02 (trialstep = 0.232E+00) search vector abs. value= 0.180E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670553083662E+03 -0.15183E-02 -0.10043E+00 1408 0.184E+00 0.385E-01 DAV: 2 -0.670555341250E+03 -0.22576E-02 -0.25887E-02 1632 0.290E-01 0.153E-01 DAV: 3 -0.670555182389E+03 0.15886E-03 -0.63663E-04 1792 0.574E-02 0.835E-02 DAV: 4 -0.670555148806E+03 0.33583E-04 -0.42491E-04 1632 0.449E-02 120 F= -.68013572E+03 E0= -.68013572E+03 d E =-.404883E-02 trial-energy change: -0.004049 1 .order -0.003863 -0.005444 -0.002283 step: 0.3996(harm= 0.3996) dis= 0.00749 next Energy= -680.136364 (dE=-0.469E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670554953458E+03 0.22893E-03 -0.52613E-01 1408 0.133E+00 0.283E-01 DAV: 2 -0.670556103016E+03 -0.11496E-02 -0.13489E-02 1664 0.210E-01 0.117E-01 DAV: 3 -0.670556004646E+03 0.98371E-04 -0.34804E-04 1792 0.429E-02 121 F= -.68013691E+03 E0= -.68013691E+03 d E =-.522988E-02 curvature: -1.54 expect dE=-0.185E-01 dE for cont linesearch -0.564E-04 ZBRENT: extrapolating opt : 0.4590 next Energy= -680.136982 (dE=-0.531E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670555817517E+03 0.28550E-03 -0.63020E-02 1568 0.463E-01 0.107E-01 DAV: 2 -0.670555918998E+03 -0.10148E-03 -0.14299E-03 1728 0.712E-02 0.480E-02 DAV: 3 -0.670555907409E+03 0.11589E-04 -0.51917E-05 1216 0.162E-02 122 F= -.68013692E+03 E0= -.68013692E+03 d E =-.524620E-02 curvature: -2.08 expect dE=-0.361E-01 dE for cont linesearch -0.112E-05 trial: gam= 1.08737 g(F)= 0.174E-01 g(S)= 0.000E+00 ort =-0.311E-03 (trialstep = 0.218E+00) search vector abs. value= 0.230E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670556817933E+03 -0.89894E-03 -0.10865E+00 1408 0.190E+00 0.329E-01 DAV: 2 -0.670559076030E+03 -0.22581E-02 -0.25713E-02 1600 0.289E-01 0.178E-01 DAV: 3 -0.670558955739E+03 0.12029E-03 -0.63967E-04 1792 0.537E-02 0.107E-01 DAV: 4 -0.670558937124E+03 0.18615E-04 -0.56026E-04 1568 0.494E-02 123 F= -.68014000E+03 E0= -.68014000E+03 d E =-.307579E-02 trial-energy change: -0.003076 1 .order -0.002825 -0.003708 -0.001942 step: 0.4570(harm= 0.4570) dis= 0.01019 next Energy= -680.140816 (dE=-0.389E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670558113778E+03 0.84196E-03 -0.13243E+00 1408 0.210E+00 0.371E-01 DAV: 2 -0.670560918219E+03 -0.28044E-02 -0.32319E-02 1600 0.324E-01 0.202E-01 DAV: 3 -0.670560762517E+03 0.15570E-03 -0.82424E-04 1792 0.626E-02 0.121E-01 DAV: 4 -0.670560743923E+03 0.18594E-04 -0.74711E-04 1568 0.565E-02 124 F= -.68014184E+03 E0= -.68014184E+03 d E =-.491913E-02 curvature: -3.08 expect dE=-0.594E-01 dE for cont linesearch -0.895E-04 trial: gam= 0.52930 g(F)= 0.193E-01 g(S)= 0.000E+00 ort = 0.258E-02 (trialstep = 0.265E+00) search vector abs. value= 0.864E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670563672378E+03 -0.29099E-02 -0.60524E-01 1408 0.146E+00 0.386E-01 DAV: 2 -0.670565084070E+03 -0.14117E-02 -0.16954E-02 1728 0.238E-01 0.143E-01 DAV: 3 -0.670564940806E+03 0.14326E-03 -0.51400E-04 1792 0.522E-02 0.702E-02 DAV: 4 -0.670564916890E+03 0.23916E-04 -0.23402E-04 1504 0.344E-02 125 F= -.68014562E+03 E0= -.68014562E+03 d E =-.378057E-02 trial-energy change: -0.003781 1 .order -0.003588 -0.005482 -0.001695 step: 0.3843(harm= 0.3843) dis= 0.00530 next Energy= -680.145809 (dE=-0.397E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670565295519E+03 -0.35471E-03 -0.12130E-01 1568 0.652E-01 0.175E-01 DAV: 2 -0.670565575875E+03 -0.28036E-03 -0.33840E-03 1696 0.106E-01 0.663E-02 DAV: 3 -0.670565542548E+03 0.33326E-04 -0.94486E-05 1152 0.243E-02 126 F= -.68014607E+03 E0= -.68014607E+03 d E =-.422846E-02 curvature: -0.80 expect dE=-0.932E-02 dE for cont linesearch -0.810E-05 trial: gam= 0.72148 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.933E-03 (trialstep = 0.289E+00) search vector abs. value= 0.579E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670567601597E+03 -0.20257E-02 -0.54024E-01 1408 0.137E+00 0.291E-01 DAV: 2 -0.670568685177E+03 -0.10836E-02 -0.12443E-02 1664 0.202E-01 0.130E-01 DAV: 3 -0.670568606298E+03 0.78879E-04 -0.33304E-04 1728 0.389E-02 127 F= -.68014893E+03 E0= -.68014893E+03 d E =-.286250E-02 trial-energy change: -0.002862 1 .order -0.002838 -0.003546 -0.002131 step: 0.7248(harm= 0.7248) dis= 0.00762 next Energy= -680.150512 (dE=-0.444E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670568388351E+03 0.29683E-03 -0.12172E+00 1408 0.205E+00 0.446E-01 DAV: 2 -0.670570726894E+03 -0.23385E-02 -0.27318E-02 1664 0.301E-01 0.203E-01 DAV: 3 -0.670570553790E+03 0.17310E-03 -0.80257E-04 1760 0.598E-02 0.115E-01 DAV: 4 -0.670570516170E+03 0.37620E-04 -0.55047E-04 1664 0.522E-02 128 F= -.68015053E+03 E0= -.68015053E+03 d E =-.446163E-02 curvature: -1.71 expect dE=-0.386E-01 dE for cont linesearch -0.484E-04 trial: gam= 1.86251 g(F)= 0.225E-01 g(S)= 0.000E+00 ort =-0.128E-02 (trialstep = 0.997E-01) search vector abs. value= 0.219E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670572225833E+03 -0.16720E-02 -0.22077E-01 1536 0.865E-01 0.155E-01 DAV: 2 -0.670572680898E+03 -0.45506E-03 -0.52771E-03 1664 0.132E-01 0.769E-02 DAV: 3 -0.670572655664E+03 0.25235E-04 -0.12461E-04 1248 0.258E-02 129 F= -.68015248E+03 E0= -.68015248E+03 d E =-.194928E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001949 1 .order -0.001878 -0.002010 -0.001747 step: 0.3987(harm= 0.7607) dis= 0.00907 next Energy= -680.158202 (dE=-0.767E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670572905672E+03 -0.22477E-03 -0.19599E+00 1408 0.258E+00 0.450E-01 DAV: 2 -0.670576740450E+03 -0.38348E-02 -0.43801E-02 1664 0.380E-01 0.217E-01 DAV: 3 -0.670576494748E+03 0.24570E-03 -0.10696E-03 1792 0.689E-02 0.128E-01 DAV: 4 -0.670576435592E+03 0.59155E-04 -0.79577E-04 1696 0.606E-02 130 F= -.68015567E+03 E0= -.68015567E+03 d E =-.514117E-02 curvature: -2.89 expect dE=-0.459E-01 dE for cont linesearch -0.710E-04 trial: gam= 0.40415 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.232E-02 (trialstep = 0.159E+00) search vector abs. value= 0.535E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670578590192E+03 -0.20954E-02 -0.12955E-01 1536 0.680E-01 0.180E-01 DAV: 2 -0.670578874529E+03 -0.28434E-03 -0.36753E-03 1728 0.112E-01 0.869E-02 DAV: 3 -0.670578838901E+03 0.35628E-04 -0.14935E-04 1216 0.300E-02 131 F= -.68015799E+03 E0= -.68015799E+03 d E =-.231983E-02 trial-energy change: -0.002320 1 .order -0.002276 -0.002686 -0.001866 step: 0.5222(harm= 0.5222) dis= 0.00658 next Energy= -680.160071 (dE=-0.440E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670579510708E+03 -0.63618E-03 -0.66001E-01 1408 0.154E+00 0.424E-01 DAV: 2 -0.670580897464E+03 -0.13868E-02 -0.17556E-02 1728 0.246E-01 0.206E-01 DAV: 3 -0.670580726727E+03 0.17074E-03 -0.74654E-04 1792 0.622E-02 0.102E-01 DAV: 4 -0.670580708391E+03 0.18337E-04 -0.30328E-04 1632 0.359E-02 132 F= -.68015966E+03 E0= -.68015966E+03 d E =-.399198E-02 curvature: -0.83 expect dE=-0.127E-01 dE for cont linesearch -0.134E-03 ZBRENT: interpolating opt : 0.4493 next Energy= -680.159772 (dE=-0.410E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670580684654E+03 0.42074E-04 -0.26394E-02 1536 0.308E-01 0.793E-02 DAV: 2 -0.670580739056E+03 -0.54403E-04 -0.67274E-04 1728 0.487E-02 133 F= -.68015974E+03 E0= -.68015974E+03 d E =-.406311E-02 curvature: -0.66 expect dE=-0.698E-02 dE for cont linesearch -0.306E-05 trial: gam= 0.81918 g(F)= 0.105E-01 g(S)= 0.000E+00 ort = 0.497E-03 (trialstep = 0.217E+00) search vector abs. value= 0.472E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670582093407E+03 -0.14088E-02 -0.23916E-01 1408 0.906E-01 0.244E-01 DAV: 2 -0.670582600614E+03 -0.50721E-03 -0.61591E-03 1728 0.142E-01 0.899E-02 DAV: 3 -0.670582545515E+03 0.55099E-04 -0.18887E-04 1440 0.309E-02 134 F= -.68016165E+03 E0= -.68016165E+03 d E =-.190972E-02 trial-energy change: -0.001910 1 .order -0.001924 -0.002378 -0.001470 step: 0.5694(harm= 0.5694) dis= 0.00651 next Energy= -680.162848 (dE=-0.311E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670582534045E+03 0.66569E-04 -0.61605E-01 1408 0.145E+00 0.403E-01 DAV: 2 -0.670583718482E+03 -0.11844E-02 -0.15041E-02 1728 0.223E-01 0.163E-01 DAV: 3 -0.670583581629E+03 0.13685E-03 -0.53524E-04 1760 0.500E-02 0.900E-02 DAV: 4 -0.670583555809E+03 0.25820E-04 -0.36268E-04 1664 0.383E-02 135 F= -.68016281E+03 E0= -.68016281E+03 d E =-.307766E-02 curvature: -1.23 expect dE=-0.182E-01 dE for cont linesearch -0.156E-04 trial: gam= 1.33990 g(F)= 0.148E-01 g(S)= 0.000E+00 ort =-0.775E-03 (trialstep = 0.139E+00) search vector abs. value= 0.976E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670585149009E+03 -0.15674E-02 -0.16927E-01 1536 0.755E-01 0.169E-01 DAV: 2 -0.670585518723E+03 -0.36971E-03 -0.43504E-03 1696 0.120E-01 0.665E-02 DAV: 3 -0.670585495373E+03 0.23350E-04 -0.13258E-04 1280 0.268E-02 136 F= -.68016462E+03 E0= -.68016462E+03 d E =-.180212E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001802 1 .order -0.001742 -0.001921 -0.001562 step: 0.5575(harm= 0.7460) dis= 0.01005 next Energy= -680.167955 (dE=-0.514E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670585771350E+03 -0.25263E-03 -0.15030E+00 1408 0.225E+00 0.498E-01 DAV: 2 -0.670588818031E+03 -0.30467E-02 -0.36282E-02 1664 0.348E-01 0.196E-01 DAV: 3 -0.670588616560E+03 0.20147E-03 -0.11660E-03 1760 0.725E-02 0.107E-01 DAV: 4 -0.670588587690E+03 0.28869E-04 -0.64639E-04 1696 0.520E-02 137 F= -.68016727E+03 E0= -.68016727E+03 d E =-.445643E-02 curvature: -2.39 expect dE=-0.368E-01 dE for cont linesearch -0.190E-06 trial: gam= 0.93428 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.882E-04 (trialstep = 0.217E+00) search vector abs. value= 0.100E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670591054836E+03 -0.24383E-02 -0.36034E-01 1408 0.111E+00 0.275E-01 DAV: 2 -0.670591830881E+03 -0.77604E-03 -0.92228E-03 1664 0.177E-01 0.145E-01 DAV: 3 -0.670591770729E+03 0.60152E-04 -0.33424E-04 1728 0.410E-02 138 F= -.68017012E+03 E0= -.68017012E+03 d E =-.285293E-02 trial-energy change: -0.002853 1 .order -0.002750 -0.003327 -0.002173 step: 0.6247(harm= 0.6247) dis= 0.01265 next Energy= -680.172067 (dE=-0.480E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670591845149E+03 -0.14268E-04 -0.12648E+00 1408 0.209E+00 0.527E-01 DAV: 2 -0.670594402799E+03 -0.25576E-02 -0.30745E-02 1664 0.325E-01 0.276E-01 DAV: 3 -0.670594210704E+03 0.19209E-03 -0.11431E-03 1792 0.728E-02 0.143E-01 DAV: 4 -0.670594198922E+03 0.11781E-04 -0.64689E-04 1632 0.535E-02 139 F= -.68017191E+03 E0= -.68017191E+03 d E =-.463598E-02 curvature: -2.04 expect dE=-0.375E-01 dE for cont linesearch -0.149E-03 ZBRENT: interpolating opt : 0.5379 next Energy= -680.172023 (dE=-0.475E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670593981289E+03 0.22942E-03 -0.56921E-02 1536 0.444E-01 0.982E-02 DAV: 2 -0.670594094451E+03 -0.11316E-03 -0.13246E-03 1696 0.679E-02 0.506E-02 DAV: 3 -0.670594083481E+03 0.10969E-04 -0.37035E-05 1152 0.139E-02 140 F= -.68017193E+03 E0= -.68017193E+03 d E =-.466038E-02 curvature: -1.61 expect dE=-0.210E-01 dE for cont linesearch -0.121E-04 trial: gam= 0.92553 g(F)= 0.131E-01 g(S)= 0.000E+00 ort = 0.868E-03 (trialstep = 0.280E+00) search vector abs. value= 0.101E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670596078905E+03 -0.19845E-02 -0.70699E-01 1408 0.152E+00 0.292E-01 DAV: 2 -0.670597561747E+03 -0.14828E-02 -0.16612E-02 1632 0.230E-01 0.138E-01 DAV: 3 -0.670597453316E+03 0.10843E-03 -0.39680E-04 1792 0.432E-02 0.812E-02 DAV: 4 -0.670597430136E+03 0.23180E-04 -0.37385E-04 1664 0.398E-02 141 F= -.68017498E+03 E0= -.68017498E+03 d E =-.305175E-02 trial-energy change: -0.003052 1 .order -0.002888 -0.003883 -0.001893 step: 0.5466(harm= 0.5466) dis= 0.01039 next Energy= -680.175718 (dE=-0.379E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670597824179E+03 -0.37086E-03 -0.63884E-01 1408 0.144E+00 0.289E-01 DAV: 2 -0.670599155996E+03 -0.13318E-02 -0.15162E-02 1664 0.220E-01 0.139E-01 DAV: 3 -0.670599062521E+03 0.93475E-04 -0.38628E-04 1792 0.432E-02 142 F= -.68017632E+03 E0= -.68017632E+03 d E =-.438769E-02 curvature: -1.99 expect dE=-0.236E-01 dE for cont linesearch -0.915E-04 trial: gam= 0.79834 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.215E-02 (trialstep = 0.333E+00) search vector abs. value= 0.795E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670601284732E+03 -0.21287E-02 -0.72804E-01 1408 0.154E+00 0.377E-01 DAV: 2 -0.670602730076E+03 -0.14453E-02 -0.16979E-02 1664 0.236E-01 0.185E-01 DAV: 3 -0.670602619321E+03 0.11076E-03 -0.60010E-04 1664 0.511E-02 0.947E-02 DAV: 4 -0.670602611678E+03 0.76431E-05 -0.28904E-04 1600 0.346E-02 143 F= -.68017963E+03 E0= -.68017963E+03 d E =-.331506E-02 trial-energy change: -0.003315 1 .order -0.003099 -0.004540 -0.001658 step: 0.5252(harm= 0.5252) dis= 0.00911 next Energy= -680.179893 (dE=-0.358E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670602874018E+03 -0.25470E-03 -0.24523E-01 1408 0.892E-01 0.224E-01 DAV: 2 -0.670603397546E+03 -0.52353E-03 -0.61168E-03 1696 0.140E-01 0.117E-01 DAV: 3 -0.670603348765E+03 0.48781E-04 -0.19522E-04 1600 0.313E-02 144 F= -.68018023E+03 E0= -.68018023E+03 d E =-.390881E-02 curvature: -1.53 expect dE=-0.168E-01 dE for cont linesearch -0.759E-05 trial: gam= 1.09327 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.627E-03 (trialstep = 0.275E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670604419330E+03 -0.10218E-02 -0.56803E-01 1408 0.137E+00 0.374E-01 DAV: 2 -0.670605589430E+03 -0.11701E-02 -0.13243E-02 1728 0.207E-01 0.174E-01 DAV: 3 -0.670605504671E+03 0.84759E-04 -0.38915E-04 1728 0.438E-02 145 F= -.68018272E+03 E0= -.68018272E+03 d E =-.249579E-02 trial-energy change: -0.002496 1 .order -0.002379 -0.003199 -0.001558 step: 0.5368(harm= 0.5368) dis= 0.01169 next Energy= -680.183345 (dE=-0.312E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670605104222E+03 0.48521E-03 -0.50735E-01 1408 0.129E+00 0.356E-01 DAV: 2 -0.670606104694E+03 -0.10005E-02 -0.11512E-02 1728 0.194E-01 0.168E-01 DAV: 3 -0.670606031632E+03 0.73062E-04 -0.35004E-04 1664 0.415E-02 146 F= -.68018356E+03 E0= -.68018356E+03 d E =-.332908E-02 curvature: -2.48 expect dE=-0.349E-01 dE for cont linesearch -0.264E-05 trial: gam= 1.18515 g(F)= 0.141E-01 g(S)= 0.000E+00 ort = 0.338E-03 (trialstep = 0.212E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670607566072E+03 -0.14614E-02 -0.53480E-01 1472 0.127E+00 0.238E-01 DAV: 2 -0.670608603428E+03 -0.10374E-02 -0.11635E-02 1632 0.187E-01 0.110E-01 DAV: 3 -0.670608550413E+03 0.53015E-04 -0.29709E-04 1600 0.375E-02 147 F= -.68018630E+03 E0= -.68018630E+03 d E =-.274656E-02 trial-energy change: -0.002747 1 .order -0.002621 -0.003076 -0.002166 step: 0.7177(harm= 0.7177) dis= 0.01916 next Energy= -680.188754 (dE=-0.520E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670604959095E+03 0.36443E-02 -0.30411E+00 1408 0.303E+00 0.560E-01 DAV: 2 -0.670610932763E+03 -0.59737E-02 -0.66628E-02 1536 0.447E-01 0.262E-01 DAV: 3 -0.670610583464E+03 0.34930E-03 -0.16540E-03 1792 0.883E-02 0.151E-01 DAV: 4 -0.670610544513E+03 0.38950E-04 -0.14288E-03 1664 0.787E-02 0.493E-02 DAV: 5 -0.670610545270E+03 -0.75618E-06 -0.26734E-04 1536 0.344E-02 148 F= -.68018877E+03 E0= -.68018877E+03 d E =-.521249E-02 curvature: -4.10 expect dE=-0.121E+00 dE for cont linesearch -0.134E-04 trial: gam= 2.13595 g(F)= 0.296E-01 g(S)= 0.000E+00 ort =-0.736E-03 (trialstep = 0.664E-01) search vector abs. value= 0.782E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670611756194E+03 -0.12117E-02 -0.23542E-01 1408 0.839E-01 0.150E-01 DAV: 2 -0.670612260985E+03 -0.50479E-03 -0.53947E-03 1632 0.126E-01 0.816E-02 DAV: 3 -0.670612240204E+03 0.20781E-04 -0.10903E-04 1216 0.249E-02 149 F= -.68019051E+03 E0= -.68019051E+03 d E =-.174174E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001742 1 .order -0.001737 -0.001859 -0.001615 step: 0.2655(harm= 0.5056) dis= 0.01594 next Energy= -680.195850 (dE=-0.708E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670612154435E+03 0.10655E-03 -0.21005E+00 1408 0.251E+00 0.442E-01 DAV: 2 -0.670616287391E+03 -0.41330E-02 -0.45659E-02 1568 0.370E-01 0.245E-01 DAV: 3 -0.670616106755E+03 0.18064E-03 -0.10444E-03 1792 0.687E-02 0.146E-01 DAV: 4 -0.670616114456E+03 -0.77018E-05 -0.10537E-03 1664 0.648E-02 0.460E-02 DAV: 5 -0.670616109224E+03 0.52325E-05 -0.18992E-04 1472 0.295E-02 150 F= -.68019447E+03 E0= -.68019447E+03 d E =-.570054E-02 curvature: -4.95 expect dE=-0.110E+00 dE for cont linesearch -0.141E-02 ZBRENT: increasing intervall opt : 0.6637 next Energy= -680.196686 (dE=-0.792E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670602215615E+03 0.13899E-01 -0.84586E+00 1408 0.503E+00 0.884E-01 DAV: 2 -0.670619483453E+03 -0.17268E-01 -0.18772E-01 1536 0.746E-01 0.481E-01 DAV: 3 -0.670618591484E+03 0.89197E-03 -0.41628E-03 1792 0.140E-01 0.287E-01 DAV: 4 -0.670618572242E+03 0.19243E-04 -0.43966E-03 1568 0.131E-01 0.941E-02 DAV: 5 -0.670618542466E+03 0.29776E-04 -0.82079E-04 1792 0.602E-02 151 F= -.68019685E+03 E0= -.68019685E+03 d E =-.807954E-02 curvature: -7.76 expect dE=-0.374E+00 dE for cont linesearch -0.411E-04 trial: gam= 1.39124 g(F)= 0.482E-01 g(S)= 0.000E+00 ort =-0.204E-02 (trialstep = 0.934E-01) search vector abs. value= 0.156E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670620144309E+03 -0.15721E-02 -0.84823E-01 1408 0.160E+00 0.299E-01 DAV: 2 -0.670621938533E+03 -0.17942E-02 -0.19485E-02 1536 0.241E-01 0.153E-01 DAV: 3 -0.670621877937E+03 0.60596E-04 -0.45371E-04 1728 0.472E-02 152 F= -.68020045E+03 E0= -.68020045E+03 d E =-.360654E-02 trial-energy change: -0.003607 1 .order -0.003597 -0.004241 -0.002953 step: 0.3075(harm= 0.3075) dis= 0.02737 next Energy= -680.203829 (dE=-0.698E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670616981818E+03 0.49567E-02 -0.44299E+00 1408 0.365E+00 0.672E-01 DAV: 2 -0.670625682239E+03 -0.87004E-02 -0.96285E-02 1536 0.542E-01 0.350E-01 DAV: 3 -0.670625321819E+03 0.36042E-03 -0.23417E-03 1760 0.103E-01 0.200E-01 DAV: 4 -0.670625363064E+03 -0.41245E-04 -0.19918E-03 1664 0.874E-02 0.676E-02 DAV: 5 -0.670625357135E+03 0.59290E-05 -0.38532E-04 1696 0.424E-02 153 F= -.68020442E+03 E0= -.68020442E+03 d E =-.757000E-02 curvature: -5.27 expect dE=-0.120E+00 dE for cont linesearch -0.502E-04 trial: gam= 0.24620 g(F)= 0.227E-01 g(S)= 0.000E+00 ort = 0.385E-02 (trialstep = 0.136E+00) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670627652133E+03 -0.22891E-02 -0.17444E-01 1536 0.759E-01 0.229E-01 DAV: 2 -0.670628033208E+03 -0.38108E-03 -0.44284E-03 1792 0.117E-01 0.884E-02 DAV: 3 -0.670627999407E+03 0.33801E-04 -0.15420E-04 1248 0.292E-02 154 F= -.68020722E+03 E0= -.68020722E+03 d E =-.280012E-02 trial-energy change: -0.002800 1 .order -0.002790 -0.003219 -0.002361 step: 0.5111(harm= 0.5111) dis= 0.01311 next Energy= -680.210458 (dE=-0.604E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670628687524E+03 -0.65432E-03 -0.13169E+00 1408 0.209E+00 0.632E-01 DAV: 2 -0.670631396965E+03 -0.27094E-02 -0.32233E-02 1792 0.318E-01 0.259E-01 DAV: 3 -0.670631085328E+03 0.31164E-03 -0.11854E-03 1728 0.774E-02 0.122E-01 DAV: 4 -0.670631060455E+03 0.24873E-04 -0.53154E-04 1696 0.476E-02 155 F= -.68021069E+03 E0= -.68021069E+03 d E =-.626731E-02 curvature: -1.29 expect dE=-0.271E-01 dE for cont linesearch -0.531E-06 trial: gam= 0.96022 g(F)= 0.211E-01 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.191E+00) search vector abs. value= 0.131E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670633973614E+03 -0.28883E-02 -0.41659E-01 1408 0.116E+00 0.319E-01 DAV: 2 -0.670634798015E+03 -0.82440E-03 -0.98714E-03 1760 0.173E-01 0.136E-01 DAV: 3 -0.670634720873E+03 0.77142E-04 -0.34314E-04 1600 0.395E-02 156 F= -.68021423E+03 E0= -.68021423E+03 d E =-.354731E-02 trial-energy change: -0.003547 1 .order -0.003432 -0.004077 -0.002787 step: 0.6053(harm= 0.6053) dis= 0.01641 next Energy= -680.217128 (dE=-0.644E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670634571937E+03 0.22608E-03 -0.19215E+00 1408 0.249E+00 0.684E-01 DAV: 2 -0.670638078024E+03 -0.35061E-02 -0.43662E-02 1792 0.367E-01 0.301E-01 DAV: 3 -0.670637688661E+03 0.38936E-03 -0.15115E-03 1696 0.804E-02 0.157E-01 DAV: 4 -0.670637649315E+03 0.39345E-04 -0.10230E-03 1664 0.621E-02 0.464E-02 DAV: 5 -0.670637639987E+03 0.93286E-05 -0.17134E-04 1408 0.301E-02 157 F= -.68021686E+03 E0= -.68021686E+03 d E =-.617850E-02 curvature: -1.86 expect dE=-0.380E-01 dE for cont linesearch -0.422E-04 trial: gam= 1.12615 g(F)= 0.204E-01 g(S)= 0.000E+00 ort =-0.172E-02 (trialstep = 0.197E+00) search vector abs. value= 0.183E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670639325667E+03 -0.16764E-02 -0.48931E-01 1472 0.126E+00 0.245E-01 DAV: 2 -0.670640240564E+03 -0.91490E-03 -0.10673E-02 1696 0.184E-01 0.122E-01 DAV: 3 -0.670640166824E+03 0.73739E-04 -0.29500E-04 1696 0.386E-02 158 F= -.68021965E+03 E0= -.68021965E+03 d E =-.278841E-02 trial-energy change: -0.002788 1 .order -0.002786 -0.003624 -0.001948 step: 0.4253(harm= 0.4253) dis= 0.01394 next Energy= -680.220780 (dE=-0.392E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670640188268E+03 0.52296E-04 -0.65204E-01 1408 0.146E+00 0.293E-01 DAV: 2 -0.670641286675E+03 -0.10984E-02 -0.13576E-02 1696 0.210E-01 0.152E-01 DAV: 3 -0.670641194172E+03 0.92503E-04 -0.42480E-04 1728 0.446E-02 159 F= -.68022096E+03 E0= -.68022096E+03 d E =-.409333E-02 curvature: -2.11 expect dE=-0.338E-01 dE for cont linesearch -0.274E-04 trial: gam= 0.47502 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.154E-02 (trialstep = 0.242E+00) search vector abs. value= 0.587E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670643769010E+03 -0.24823E-02 -0.29072E-01 1536 0.100E+00 0.346E-01 DAV: 2 -0.670644337280E+03 -0.56827E-03 -0.73381E-03 1728 0.156E-01 0.163E-01 DAV: 3 -0.670644269772E+03 0.67508E-04 -0.35731E-04 1728 0.398E-02 160 F= -.68022415E+03 E0= -.68022415E+03 d E =-.319514E-02 trial-energy change: -0.003195 1 .order -0.003107 -0.004057 -0.002157 step: 0.5179(harm= 0.5179) dis= 0.00877 next Energy= -680.225289 (dE=-0.433E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670644786282E+03 -0.44900E-03 -0.37606E-01 1408 0.114E+00 0.395E-01 DAV: 2 -0.670645499651E+03 -0.71337E-03 -0.95290E-03 1728 0.178E-01 0.183E-01 DAV: 3 -0.670645391913E+03 0.10774E-03 -0.47171E-04 1728 0.459E-02 0.768E-02 DAV: 4 -0.670645384900E+03 0.70123E-05 -0.13929E-04 1216 0.258E-02 161 F= -.68022539E+03 E0= -.68022539E+03 d E =-.443549E-02 curvature: -0.91 expect dE=-0.140E-01 dE for cont linesearch -0.228E-05 trial: gam= 1.09827 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.384E-03 (trialstep = 0.205E+00) search vector abs. value= 0.854E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670647328349E+03 -0.19364E-02 -0.34931E-01 1408 0.108E+00 0.293E-01 DAV: 2 -0.670647983437E+03 -0.65509E-03 -0.77619E-03 1728 0.156E-01 0.108E-01 DAV: 3 -0.670647928674E+03 0.54764E-04 -0.23896E-04 1632 0.321E-02 162 F= -.68022804E+03 E0= -.68022804E+03 d E =-.264992E-02 trial-energy change: -0.002650 1 .order -0.002605 -0.003061 -0.002148 step: 0.6863(harm= 0.6863) dis= 0.01307 next Energy= -680.230524 (dE=-0.513E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670647072904E+03 0.91053E-03 -0.19233E+00 1408 0.253E+00 0.697E-01 DAV: 2 -0.670650507873E+03 -0.34350E-02 -0.41119E-02 1696 0.361E-01 0.250E-01 DAV: 3 -0.670650194170E+03 0.31370E-03 -0.14526E-03 1728 0.775E-02 0.120E-01 DAV: 4 -0.670650155634E+03 0.38536E-04 -0.74013E-04 1632 0.528E-02 163 F= -.68023049E+03 E0= -.68023049E+03 d E =-.510192E-02 curvature: -1.96 expect dE=-0.377E-01 dE for cont linesearch -0.757E-04 trial: gam= 1.13801 g(F)= 0.192E-01 g(S)= 0.000E+00 ort =-0.182E-02 (trialstep = 0.205E+00) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670652235632E+03 -0.20415E-02 -0.42144E-01 1536 0.120E+00 0.300E-01 DAV: 2 -0.670653041393E+03 -0.80576E-03 -0.93951E-03 1664 0.177E-01 0.120E-01 DAV: 3 -0.670652981246E+03 0.60146E-04 -0.34092E-04 1696 0.404E-02 164 F= -.68023353E+03 E0= -.68023353E+03 d E =-.303103E-02 trial-energy change: -0.003031 1 .order -0.002837 -0.003509 -0.002165 step: 0.5340(harm= 0.5340) dis= 0.01211 next Energy= -680.235075 (dE=-0.458E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670652577101E+03 0.46429E-03 -0.10824E+00 1408 0.193E+00 0.504E-01 DAV: 2 -0.670654558236E+03 -0.19811E-02 -0.23118E-02 1664 0.278E-01 0.206E-01 DAV: 3 -0.670654402530E+03 0.15571E-03 -0.89270E-04 1792 0.634E-02 0.104E-01 DAV: 4 -0.670654387610E+03 0.14920E-04 -0.42309E-04 1600 0.434E-02 165 F= -.68023525E+03 E0= -.68023525E+03 d E =-.475123E-02 curvature: -1.95 expect dE=-0.347E-01 dE for cont linesearch -0.561E-04 trial: gam= 0.91190 g(F)= 0.177E-01 g(S)= 0.000E+00 ort =-0.190E-02 (trialstep = 0.270E+00) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670656713958E+03 -0.23114E-02 -0.74584E-01 1472 0.158E+00 0.503E-01 DAV: 2 -0.670658237944E+03 -0.15240E-02 -0.17355E-02 1728 0.234E-01 0.209E-01 DAV: 3 -0.670658082311E+03 0.15563E-03 -0.59854E-04 1728 0.539E-02 0.956E-02 DAV: 4 -0.670658080877E+03 0.14339E-05 -0.29645E-04 1600 0.340E-02 166 F= -.68023860E+03 E0= -.68023860E+03 d E =-.335089E-02 trial-energy change: -0.003351 1 .order -0.003097 -0.004327 -0.001866 step: 0.4754(harm= 0.4754) dis= 0.01113 next Energy= -680.239049 (dE=-0.380E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670658485897E+03 -0.40359E-03 -0.43029E-01 1472 0.120E+00 0.368E-01 DAV: 2 -0.670659360119E+03 -0.87422E-03 -0.10035E-02 1728 0.178E-01 0.165E-01 DAV: 3 -0.670659258993E+03 0.10113E-03 -0.34887E-04 1664 0.413E-02 0.778E-02 DAV: 4 -0.670659251010E+03 0.79829E-05 -0.18283E-04 1376 0.280E-02 167 F= -.68023950E+03 E0= -.68023950E+03 d E =-.425279E-02 curvature: -1.76 expect dE=-0.317E-01 dE for cont linesearch -0.510E-06 trial: gam= 0.92966 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.185E-03 (trialstep = 0.306E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670662855989E+03 -0.35970E-02 -0.93032E-01 1472 0.173E+00 0.290E-01 DAV: 2 -0.670664523211E+03 -0.16672E-02 -0.20116E-02 1728 0.253E-01 0.150E-01 DAV: 3 -0.670664396044E+03 0.12717E-03 -0.61658E-04 1792 0.523E-02 0.819E-02 DAV: 4 -0.670664380687E+03 0.15356E-04 -0.32950E-04 1600 0.355E-02 168 F= -.68024403E+03 E0= -.68024403E+03 d E =-.452978E-02 trial-energy change: -0.004530 1 .order -0.004296 -0.005542 -0.003050 step: 0.6799(harm= 0.6799) dis= 0.01701 next Energy= -680.245660 (dE=-0.616E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670665016222E+03 -0.62018E-03 -0.13903E+00 1408 0.211E+00 0.358E-01 DAV: 2 -0.670667486338E+03 -0.24701E-02 -0.30136E-02 1728 0.311E-01 0.186E-01 DAV: 3 -0.670667289543E+03 0.19679E-03 -0.94761E-04 1856 0.646E-02 0.101E-01 DAV: 4 -0.670667261145E+03 0.28398E-04 -0.48510E-04 1600 0.429E-02 169 F= -.68024615E+03 E0= -.68024615E+03 d E =-.665616E-02 curvature: -2.27 expect dE=-0.505E-01 dE for cont linesearch -0.153E-06 trial: gam= 1.34015 g(F)= 0.223E-01 g(S)= 0.000E+00 ort =-0.903E-04 (trialstep = 0.192E+00) search vector abs. value= 0.239E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670670729317E+03 -0.34398E-02 -0.63685E-01 1472 0.146E+00 0.367E-01 DAV: 2 -0.670671991515E+03 -0.12622E-02 -0.14599E-02 1824 0.217E-01 0.147E-01 DAV: 3 -0.670671897718E+03 0.93797E-04 -0.47693E-04 1824 0.457E-02 170 F= -.68024986E+03 E0= -.68024986E+03 d E =-.370287E-02 trial-energy change: -0.003703 1 .order -0.003555 -0.004260 -0.002850 step: 0.5814(harm= 0.5814) dis= 0.02129 next Energy= -680.252591 (dE=-0.644E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670671918154E+03 0.73361E-04 -0.25821E+00 1408 0.295E+00 0.783E-01 DAV: 2 -0.670676817669E+03 -0.48995E-02 -0.56979E-02 1792 0.431E-01 0.301E-01 DAV: 3 -0.670676441835E+03 0.37583E-03 -0.18392E-03 1760 0.899E-02 0.164E-01 DAV: 4 -0.670676461021E+03 -0.19186E-04 -0.10057E-03 1664 0.615E-02 0.538E-02 DAV: 5 -0.670676465255E+03 -0.42342E-05 -0.17826E-04 1216 0.304E-02 171 F= -.68025252E+03 E0= -.68025252E+03 d E =-.636169E-02 curvature: -3.14 expect dE=-0.496E-01 dE for cont linesearch -0.321E-04 trial: gam= 0.82073 g(F)= 0.158E-01 g(S)= 0.000E+00 ort =-0.156E-02 (trialstep = 0.270E+00) search vector abs. value= 0.174E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670679244593E+03 -0.27836E-02 -0.88281E-01 1408 0.164E+00 0.307E-01 DAV: 2 -0.670680976235E+03 -0.17316E-02 -0.18506E-02 1568 0.237E-01 0.140E-01 DAV: 3 -0.670680894861E+03 0.81374E-04 -0.42396E-04 1760 0.429E-02 172 F= -.68025596E+03 E0= -.68025596E+03 d E =-.344078E-02 trial-energy change: -0.003441 1 .order -0.003327 -0.003922 -0.002732 step: 0.8902(harm= 0.8902) dis= 0.02917 next Energy= -680.258977 (dE=-0.646E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670677318722E+03 0.36575E-02 -0.46145E+00 1408 0.376E+00 0.696E-01 DAV: 2 -0.670686102388E+03 -0.87837E-02 -0.94927E-02 1536 0.538E-01 0.329E-01 DAV: 3 -0.670685667205E+03 0.43518E-03 -0.22495E-03 1792 0.978E-02 0.179E-01 DAV: 4 -0.670685670932E+03 -0.37267E-05 -0.16603E-03 1600 0.810E-02 0.515E-02 DAV: 5 -0.670685685249E+03 -0.14317E-04 -0.30536E-04 1632 0.357E-02 173 F= -.68025845E+03 E0= -.68025845E+03 d E =-.592925E-02 curvature: -5.35 expect dE=-0.244E+00 dE for cont linesearch -0.185E-03 trial: gam= 2.81826 g(F)= 0.456E-01 g(S)= 0.000E+00 ort =-0.246E-02 (trialstep = 0.485E-01) search vector abs. value= 0.142E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670687522236E+03 -0.18513E-02 -0.21350E-01 1472 0.807E-01 0.131E-01 DAV: 2 -0.670687957202E+03 -0.43497E-03 -0.44817E-03 1600 0.116E-01 0.624E-02 DAV: 3 -0.670687952853E+03 0.43488E-05 -0.78361E-05 1312 0.198E-02 174 F= -.68026028E+03 E0= -.68026028E+03 d E =-.183767E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001838 1 .order -0.001832 -0.001878 -0.001787 step: 0.1941(harm= 1.0078) dis= 0.01855 next Energy= -680.277945 (dE=-0.195E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670690574118E+03 -0.26169E-02 -0.19077E+00 1408 0.241E+00 0.383E-01 DAV: 2 -0.670694161207E+03 -0.35871E-02 -0.37926E-02 1600 0.341E-01 0.188E-01 DAV: 3 -0.670694058076E+03 0.10313E-03 -0.76884E-04 1792 0.565E-02 0.114E-01 DAV: 4 -0.670694085560E+03 -0.27484E-04 -0.72207E-04 1600 0.559E-02 175 F= -.68026512E+03 E0= -.68026512E+03 d E =-.667672E-02 curvature: -5.17 expect dE=-0.184E+00 dE for cont linesearch -0.214E-02 ZBRENT: increasing intervall opt : 0.4852 next Energy= -680.268484 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670688571308E+03 0.54868E-02 -0.76980E+00 1408 0.484E+00 0.772E-01 DAV: 2 -0.670703450551E+03 -0.14879E-01 -0.15676E-01 1568 0.691E-01 0.379E-01 DAV: 3 -0.670702948584E+03 0.50197E-03 -0.30880E-03 1792 0.116E-01 0.231E-01 DAV: 4 -0.670703028290E+03 -0.79707E-04 -0.31745E-03 1568 0.117E-01 0.670E-02 DAV: 5 -0.670703023024E+03 0.52664E-05 -0.58657E-04 1728 0.524E-02 176 F= -.68027147E+03 E0= -.68027147E+03 d E =-.130255E-01 curvature: -8.14 expect dE=-0.316E+00 dE for cont linesearch -0.133E-02 ZBRENT: increasing intervall opt : 1.0674 next Energy= -680.275087 (dE=-0.166E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670648908674E+03 0.54120E-01 -0.30730E+01 1408 0.969E+00 0.153E+00 DAV: 2 -0.670709072680E+03 -0.60164E-01 -0.62708E-01 1536 0.138E+00 0.753E-01 DAV: 3 -0.670706987813E+03 0.20849E-02 -0.12020E-02 1792 0.228E-01 0.461E-01 DAV: 4 -0.670707084885E+03 -0.97072E-04 -0.12555E-02 1600 0.231E-01 0.130E-01 DAV: 5 -0.670707061837E+03 0.23048E-04 -0.23380E-03 1696 0.103E-01 0.807E-02 DAV: 6 -0.670707079332E+03 -0.17494E-04 -0.59443E-04 1568 0.447E-02 177 F= -.68027046E+03 E0= -.68027046E+03 d E =-.120098E-01 curvature: -22.17 expect dE=-0.256E+01 dE for cont linesearch -0.497E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7532 next Energy= -680.273508 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670690995283E+03 0.16067E-01 -0.89318E+00 1408 0.522E+00 0.813E-01 DAV: 2 -0.670708102594E+03 -0.17107E-01 -0.18048E-01 1536 0.739E-01 0.407E-01 DAV: 3 -0.670707373672E+03 0.72892E-03 -0.35774E-03 1792 0.123E-01 0.249E-01 DAV: 4 -0.670707371426E+03 0.22460E-05 -0.37736E-03 1632 0.125E-01 0.715E-02 DAV: 5 -0.670707364974E+03 0.64513E-05 -0.67054E-04 1696 0.556E-02 178 F= -.68027345E+03 E0= -.68027345E+03 d E =-.150065E-01 curvature: -9.08 expect dE=-0.563E+00 dE for cont linesearch -0.745E-05 trial: gam= 0.99390 g(F)= 0.620E-01 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.183E+00) search vector abs. value= 0.146E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670712247503E+03 -0.48761E-02 -0.29530E+00 1408 0.299E+00 0.577E-01 DAV: 2 -0.670717847295E+03 -0.55998E-02 -0.61335E-02 1600 0.435E-01 0.263E-01 DAV: 3 -0.670717568726E+03 0.27857E-03 -0.15276E-03 1760 0.801E-02 0.143E-01 DAV: 4 -0.670717526108E+03 0.42618E-04 -0.78496E-04 1600 0.571E-02 179 F= -.68028165E+03 E0= -.68028165E+03 d E =-.820057E-02 trial-energy change: -0.008201 1 .order -0.007954 -0.011566 -0.004343 step: 0.2936(harm= 0.2936) dis= 0.02877 next Energy= -680.282712 (dE=-0.926E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670718815399E+03 -0.12467E-02 -0.10718E+00 1408 0.180E+00 0.357E-01 DAV: 2 -0.670720913129E+03 -0.20977E-02 -0.23020E-02 1632 0.266E-01 0.166E-01 DAV: 3 -0.670720833924E+03 0.79205E-04 -0.57040E-04 1792 0.509E-02 180 F= -.68028379E+03 E0= -.68028379E+03 d E =-.103423E-01 curvature: -3.41 expect dE=-0.680E-01 dE for cont linesearch -0.143E-03 ZBRENT: extrapolating opt : 0.3481 next Energy= -680.284008 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670721285836E+03 -0.37271E-03 -0.25473E-01 1536 0.880E-01 0.182E-01 DAV: 2 -0.670721727970E+03 -0.44213E-03 -0.50175E-03 1664 0.127E-01 0.896E-02 DAV: 3 -0.670721722758E+03 0.52116E-05 -0.16329E-04 1472 0.264E-02 181 F= -.68028411E+03 E0= -.68028411E+03 d E =-.106583E-01 curvature: -5.09 expect dE=-0.137E+00 dE for cont linesearch -0.372E-06 trial: gam= 0.47156 g(F)= 0.269E-01 g(S)= 0.000E+00 ort = 0.327E-03 (trialstep = 0.216E+00) search vector abs. value= 0.353E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670725552405E+03 -0.38244E-02 -0.11180E+00 1408 0.182E+00 0.364E-01 DAV: 2 -0.670727641002E+03 -0.20886E-02 -0.23104E-02 1632 0.263E-01 0.170E-01 DAV: 3 -0.670727562262E+03 0.78740E-04 -0.58506E-04 1760 0.482E-02 182 F= -.68028917E+03 E0= -.68028917E+03 d E =-.505594E-02 trial-energy change: -0.005056 1 .order -0.004900 -0.005847 -0.003953 step: 0.6678(harm= 0.6678) dis= 0.03164 next Energy= -680.293135 (dE=-0.903E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670725337427E+03 0.23036E-02 -0.48538E+00 1408 0.379E+00 0.767E-01 DAV: 2 -0.670734214238E+03 -0.88768E-02 -0.98817E-02 1632 0.545E-01 0.362E-01 DAV: 3 -0.670733843080E+03 0.37116E-03 -0.26547E-03 1792 0.102E-01 0.204E-01 DAV: 4 -0.670733859515E+03 -0.16435E-04 -0.18576E-03 1600 0.838E-02 0.611E-02 DAV: 5 -0.670733876821E+03 -0.17305E-04 -0.31986E-04 1632 0.384E-02 183 F= -.68029388E+03 E0= -.68029388E+03 d E =-.977436E-02 curvature: -4.36 expect dE=-0.146E+00 dE for cont linesearch -0.381E-04 trial: gam= 1.23474 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.176E-02 (trialstep = 0.188E+00) search vector abs. value= 0.576E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670738606906E+03 -0.47474E-02 -0.12858E+00 1408 0.200E+00 0.386E-01 DAV: 2 -0.670741094547E+03 -0.24876E-02 -0.26655E-02 1728 0.287E-01 0.162E-01 DAV: 3 -0.670740990966E+03 0.10358E-03 -0.62227E-04 1760 0.523E-02 0.941E-02 DAV: 4 -0.670741010653E+03 -0.19686E-04 -0.51612E-04 1600 0.471E-02 184 F= -.68029969E+03 E0= -.68029969E+03 d E =-.580191E-02 trial-energy change: -0.005802 1 .order -0.005514 -0.006718 -0.004310 step: 0.5242(harm= 0.5242) dis= 0.03052 next Energy= -680.303256 (dE=-0.937E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670740857902E+03 0.13306E-03 -0.41249E+00 1408 0.359E+00 0.685E-01 DAV: 2 -0.670748654058E+03 -0.77962E-02 -0.84759E-02 1696 0.514E-01 0.293E-01 DAV: 3 -0.670748271720E+03 0.38234E-03 -0.20688E-03 1792 0.948E-02 0.171E-01 DAV: 4 -0.670748287891E+03 -0.16171E-04 -0.17173E-03 1632 0.869E-02 0.537E-02 DAV: 5 -0.670748287406E+03 0.48529E-06 -0.30881E-04 1536 0.394E-02 185 F= -.68030462E+03 E0= -.68030462E+03 d E =-.107364E-01 curvature: -4.22 expect dE=-0.832E-01 dE for cont linesearch -0.819E-04 trial: gam= 0.57988 g(F)= 0.197E-01 g(S)= 0.000E+00 ort = 0.334E-02 (trialstep = 0.255E+00) search vector abs. value= 0.217E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670752157869E+03 -0.38700E-02 -0.88928E-01 1408 0.166E+00 0.360E-01 DAV: 2 -0.670753947061E+03 -0.17892E-02 -0.18982E-02 1632 0.241E-01 0.161E-01 DAV: 3 -0.670753863658E+03 0.83403E-04 -0.47371E-04 1792 0.461E-02 186 F= -.68030900E+03 E0= -.68030900E+03 d E =-.437733E-02 trial-energy change: -0.004377 1 .order -0.004268 -0.005527 -0.003010 step: 0.5603(harm= 0.5603) dis= 0.02014 next Energy= -680.310690 (dE=-0.607E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670755190966E+03 -0.12439E-02 -0.12565E+00 1408 0.197E+00 0.441E-01 DAV: 2 -0.670757558577E+03 -0.23676E-02 -0.25455E-02 1664 0.281E-01 0.204E-01 DAV: 3 -0.670757446626E+03 0.11195E-03 -0.70662E-04 1760 0.554E-02 0.105E-01 DAV: 4 -0.670757454946E+03 -0.83200E-05 -0.33076E-04 1536 0.391E-02 187 F= -.68031117E+03 E0= -.68031117E+03 d E =-.654989E-02 curvature: -2.81 expect dE=-0.741E-01 dE for cont linesearch -0.195E-05 trial: gam= 1.36523 g(F)= 0.264E-01 g(S)= 0.000E+00 ort = 0.388E-03 (trialstep = 0.159E+00) search vector abs. value= 0.432E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670760847135E+03 -0.34005E-02 -0.70866E-01 1440 0.145E+00 0.249E-01 DAV: 2 -0.670762184029E+03 -0.13369E-02 -0.14359E-02 1632 0.208E-01 0.126E-01 DAV: 3 -0.670762135570E+03 0.48458E-04 -0.32102E-04 1760 0.372E-02 188 F= -.68031525E+03 E0= -.68031525E+03 d E =-.408128E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004081 1 .order -0.003875 -0.004279 -0.003471 step: 0.6354(harm= 0.8416) dis= 0.03310 next Energy= -680.322506 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670759367415E+03 0.28166E-02 -0.63237E+00 1408 0.433E+00 0.738E-01 DAV: 2 -0.670770874680E+03 -0.11507E-01 -0.12455E-01 1664 0.615E-01 0.375E-01 DAV: 3 -0.670770342026E+03 0.53265E-03 -0.28676E-03 1760 0.109E-01 0.219E-01 DAV: 4 -0.670770337343E+03 0.46824E-05 -0.22185E-03 1600 0.918E-02 0.580E-02 DAV: 5 -0.670770342472E+03 -0.51287E-05 -0.39204E-04 1568 0.424E-02 189 F= -.68032172E+03 E0= -.68032172E+03 d E =-.105502E-01 curvature: -6.14 expect dE=-0.199E+00 dE for cont linesearch -0.380E-03 trial: gam= 1.00332 g(F)= 0.325E-01 g(S)= 0.000E+00 ort = 0.517E-02 (trialstep = 0.230E+00) search vector abs. value= 0.478E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670775161306E+03 -0.48240E-02 -0.15465E+00 1408 0.218E+00 0.441E-01 DAV: 2 -0.670778205028E+03 -0.30437E-02 -0.32919E-02 1664 0.317E-01 0.191E-01 DAV: 3 -0.670778071476E+03 0.13355E-03 -0.86815E-04 1728 0.647E-02 0.106E-01 DAV: 4 -0.670778095089E+03 -0.23613E-04 -0.53586E-04 1632 0.463E-02 190 F= -.68032868E+03 E0= -.68032868E+03 d E =-.695707E-02 trial-energy change: -0.006957 1 .order -0.006580 -0.008657 -0.004502 step: 0.4789(harm= 0.4789) dis= 0.02608 next Energy= -680.330740 (dE=-0.902E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670778950946E+03 -0.87947E-03 -0.18179E+00 1408 0.236E+00 0.483E-01 DAV: 2 -0.670782462972E+03 -0.35120E-02 -0.38564E-02 1664 0.345E-01 0.212E-01 DAV: 3 -0.670782284481E+03 0.17849E-03 -0.10503E-03 1760 0.720E-02 0.117E-01 DAV: 4 -0.670782293532E+03 -0.90512E-05 -0.68113E-04 1664 0.528E-02 191 F= -.68033204E+03 E0= -.68033204E+03 d E =-.103200E-01 curvature: -3.04 expect dE=-0.618E-01 dE for cont linesearch -0.403E-04 trial: gam= 0.76674 g(F)= 0.204E-01 g(S)= 0.000E+00 ort = 0.252E-02 (trialstep = 0.280E+00) search vector abs. value= 0.305E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670784984463E+03 -0.27000E-02 -0.14082E+00 1408 0.207E+00 0.477E-01 DAV: 2 -0.670787723807E+03 -0.27393E-02 -0.29655E-02 1632 0.303E-01 0.234E-01 DAV: 3 -0.670787571693E+03 0.15211E-03 -0.79152E-04 1760 0.618E-02 0.118E-01 DAV: 4 -0.670787592266E+03 -0.20574E-04 -0.54164E-04 1600 0.465E-02 192 F= -.68033740E+03 E0= -.68033740E+03 d E =-.536057E-02 trial-energy change: -0.005361 1 .order -0.004883 -0.006233 -0.003533 step: 0.4207(harm= 0.6456) dis= 0.01823 next Energy= -680.338354 (dE=-0.631E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670788568330E+03 -0.99664E-03 -0.35981E-01 1408 0.105E+00 0.248E-01 DAV: 2 -0.670789281158E+03 -0.71283E-03 -0.77397E-03 1632 0.154E-01 0.122E-01 DAV: 3 -0.670789241982E+03 0.39176E-04 -0.20349E-04 1568 0.328E-02 193 F= -.68033909E+03 E0= -.68033909E+03 d E =-.704970E-02 curvature: -2.75 expect dE=-0.378E-01 dE for cont linesearch -0.835E-03 ZBRENT: increasing intervall opt : 0.7027 next Energy= -680.340958 (dE=-0.892E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670788140964E+03 0.11402E-02 -0.14172E+00 1408 0.208E+00 0.486E-01 DAV: 2 -0.670790776190E+03 -0.26352E-02 -0.28853E-02 1664 0.300E-01 0.238E-01 DAV: 3 -0.670790627665E+03 0.14852E-03 -0.79016E-04 1792 0.598E-02 0.118E-01 DAV: 4 -0.670790637882E+03 -0.10217E-04 -0.49185E-04 1536 0.450E-02 194 F= -.68034058E+03 E0= -.68034058E+03 d E =-.854070E-02 curvature: -6.15 expect dE=-0.221E+00 dE for cont linesearch -0.628E-04 trial: gam= 1.96629 g(F)= 0.359E-01 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.920E-01) search vector abs. value= 0.121E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670792622802E+03 -0.19951E-02 -0.60376E-01 1408 0.132E+00 0.203E-01 DAV: 2 -0.670793759059E+03 -0.11363E-02 -0.12040E-02 1632 0.190E-01 0.116E-01 DAV: 3 -0.670793725544E+03 0.33516E-04 -0.24386E-04 1632 0.340E-02 195 F= -.68034356E+03 E0= -.68034356E+03 d E =-.297323E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002973 1 .order -0.002846 -0.002981 -0.002711 step: 0.3678(harm= 1.0129) dis= 0.03196 next Energy= -680.357001 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670790474410E+03 0.32846E-02 -0.53754E+00 1408 0.395E+00 0.590E-01 DAV: 2 -0.670800175133E+03 -0.97007E-02 -0.10294E-01 1536 0.559E-01 0.341E-01 DAV: 3 -0.670799839825E+03 0.33531E-03 -0.21932E-03 1824 0.961E-02 0.201E-01 DAV: 4 -0.670799892203E+03 -0.52378E-04 -0.19483E-03 1568 0.867E-02 0.533E-02 DAV: 5 -0.670799896931E+03 -0.47280E-05 -0.34735E-04 1600 0.408E-02 196 F= -.68034943E+03 E0= -.68034943E+03 d E =-.884808E-02 curvature: -9.62 expect dE=-0.300E+00 dE for cont linesearch -0.119E-02 ZBRENT: increasing intervall opt : 0.9196 next Energy= -680.346658 (dE=-0.608E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670759452810E+03 0.40439E-01 -0.21622E+01 1408 0.794E+00 0.117E+00 DAV: 2 -0.670799791222E+03 -0.40338E-01 -0.42247E-01 1536 0.113E+00 0.670E-01 DAV: 3 -0.670798230344E+03 0.15609E-02 -0.85787E-03 1824 0.193E-01 0.399E-01 DAV: 4 -0.670798279404E+03 -0.49060E-04 -0.82127E-03 1600 0.177E-01 0.108E-01 DAV: 5 -0.670798271574E+03 0.78297E-05 -0.15238E-03 1728 0.847E-02 0.600E-02 DAV: 6 -0.670798287866E+03 -0.16292E-04 -0.29823E-04 1504 0.324E-02 197 F= -.68034742E+03 E0= -.68034742E+03 d E =-.683903E-02 curvature: 22.41 expect dE= 0.214E+01 dE for cont linesearch 0.830E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5699 next Energy= -680.350665 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670786005029E+03 0.12267E-01 -0.86616E+00 1408 0.505E+00 0.734E-01 DAV: 2 -0.670802098191E+03 -0.16093E-01 -0.17135E-01 1536 0.717E-01 0.433E-01 DAV: 3 -0.670801352806E+03 0.74538E-03 -0.35100E-03 1792 0.123E-01 0.260E-01 DAV: 4 -0.670801326062E+03 0.26745E-04 -0.36694E-03 1600 0.116E-01 0.725E-02 DAV: 5 -0.670801321147E+03 0.49146E-05 -0.61646E-04 1696 0.538E-02 198 F= -.68035068E+03 E0= -.68035068E+03 d E =-.100974E-01 curvature: -3.34 expect dE=-0.147E+00 dE for cont linesearch -0.992E-08 trial: gam= 0.71893 g(F)= 0.440E-01 g(S)= 0.000E+00 ort =-0.599E-04 (trialstep = 0.188E+00) search vector abs. value= 0.669E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670806035312E+03 -0.47093E-02 -0.15809E+00 1408 0.220E+00 0.479E-01 DAV: 2 -0.670809013029E+03 -0.29777E-02 -0.33391E-02 1600 0.321E-01 0.244E-01 DAV: 3 -0.670808782422E+03 0.23061E-03 -0.88011E-04 1728 0.630E-02 0.128E-01 DAV: 4 -0.670808768880E+03 0.13542E-04 -0.56909E-04 1568 0.469E-02 199 F= -.68035740E+03 E0= -.68035740E+03 d E =-.672187E-02 trial-energy change: -0.006722 1 .order -0.006398 -0.008252 -0.004545 step: 0.4175(harm= 0.4175) dis= 0.02638 next Energy= -680.359863 (dE=-0.918E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670808865328E+03 -0.82906E-04 -0.23834E+00 1408 0.270E+00 0.597E-01 DAV: 2 -0.670813534966E+03 -0.46696E-02 -0.51749E-02 1600 0.398E-01 0.300E-01 DAV: 3 -0.670813256215E+03 0.27875E-03 -0.13265E-03 1760 0.785E-02 0.158E-01 DAV: 4 -0.670813271251E+03 -0.15036E-04 -0.87851E-04 1664 0.584E-02 200 F= -.68036103E+03 E0= -.68036103E+03 d E =-.103489E-01 curvature: -3.17 expect dE=-0.677E-01 dE for cont linesearch -0.455E-05 trial: gam= 0.45695 g(F)= 0.213E-01 g(S)= 0.000E+00 ort = 0.979E-03 (trialstep = 0.234E+00) search vector abs. value= 0.162E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670816531035E+03 -0.32748E-02 -0.68231E-01 1408 0.148E+00 0.471E-01 DAV: 2 -0.670817956887E+03 -0.14259E-02 -0.16513E-02 1792 0.223E-01 0.174E-01 DAV: 3 -0.670817796881E+03 0.16001E-03 -0.51056E-04 1728 0.493E-02 0.946E-02 DAV: 4 -0.670817788337E+03 0.85439E-05 -0.38416E-04 1600 0.378E-02 201 F= -.68036516E+03 E0= -.68036516E+03 d E =-.412799E-02 trial-energy change: -0.004128 1 .order -0.003733 -0.005088 -0.002379 step: 0.4386(harm= 0.4386) dis= 0.01264 next Energy= -680.365805 (dE=-0.478E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670818381235E+03 -0.58435E-03 -0.52655E-01 1408 0.130E+00 0.414E-01 DAV: 2 -0.670819471025E+03 -0.10898E-02 -0.12760E-02 1792 0.196E-01 0.154E-01 DAV: 3 -0.670819331425E+03 0.13960E-03 -0.39108E-04 1760 0.432E-02 0.832E-02 DAV: 4 -0.670819315112E+03 0.16312E-04 -0.30848E-04 1504 0.345E-02 202 F= -.68036634E+03 E0= -.68036634E+03 d E =-.531538E-02 curvature: -1.63 expect dE=-0.270E-01 dE for cont linesearch -0.465E-05 trial: gam= 0.88394 g(F)= 0.166E-01 g(S)= 0.000E+00 ort =-0.680E-03 (trialstep = 0.275E+00) search vector abs. value= 0.142E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670822445302E+03 -0.31139E-02 -0.73366E-01 1408 0.151E+00 0.275E-01 DAV: 2 -0.670823801373E+03 -0.13561E-02 -0.16041E-02 1664 0.223E-01 0.145E-01 DAV: 3 -0.670823704651E+03 0.96722E-04 -0.48114E-04 1824 0.460E-02 203 F= -.68036994E+03 E0= -.68036994E+03 d E =-.359921E-02 trial-energy change: -0.003599 1 .order -0.003414 -0.004386 -0.002443 step: 0.6197(harm= 0.6197) dis= 0.01589 next Energy= -680.371293 (dE=-0.495E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670824415210E+03 -0.61384E-03 -0.11416E+00 1408 0.189E+00 0.353E-01 DAV: 2 -0.670826326157E+03 -0.19109E-02 -0.23743E-02 1696 0.275E-01 0.191E-01 DAV: 3 -0.670826187506E+03 0.13865E-03 -0.78794E-04 1856 0.577E-02 0.104E-01 DAV: 4 -0.670826184106E+03 0.34004E-05 -0.41816E-04 1664 0.395E-02 204 F= -.68037143E+03 E0= -.68037143E+03 d E =-.508832E-02 curvature: -2.75 expect dE=-0.529E-01 dE for cont linesearch -0.364E-04 trial: gam= 1.09682 g(F)= 0.192E-01 g(S)= 0.000E+00 ort =-0.137E-02 (trialstep = 0.261E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670828197887E+03 -0.20104E-02 -0.97976E-01 1472 0.178E+00 0.424E-01 DAV: 2 -0.670830145440E+03 -0.19476E-02 -0.22614E-02 1696 0.266E-01 0.206E-01 DAV: 3 -0.670829992040E+03 0.15340E-03 -0.65725E-04 1760 0.529E-02 0.108E-01 DAV: 4 -0.670829997116E+03 -0.50766E-05 -0.44470E-04 1600 0.402E-02 205 F= -.68037493E+03 E0= -.68037493E+03 d E =-.349463E-02 trial-energy change: -0.003495 1 .order -0.003200 -0.004626 -0.001774 step: 0.4230(harm= 0.4230) dis= 0.01217 next Energy= -680.375184 (dE=-0.375E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670830285254E+03 -0.29321E-03 -0.38086E-01 1472 0.111E+00 0.270E-01 DAV: 2 -0.670831055709E+03 -0.77046E-03 -0.90194E-03 1696 0.167E-01 0.135E-01 DAV: 3 -0.670830994116E+03 0.61593E-04 -0.27116E-04 1664 0.342E-02 206 F= -.68037573E+03 E0= -.68037573E+03 d E =-.429571E-02 curvature: -2.23 expect dE=-0.240E-01 dE for cont linesearch -0.432E-04 trial: gam= 0.44875 g(F)= 0.108E-01 g(S)= 0.000E+00 ort = 0.190E-02 (trialstep = 0.293E+00) search vector abs. value= 0.501E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670832965817E+03 -0.19101E-02 -0.46978E-01 1408 0.123E+00 0.308E-01 DAV: 2 -0.670833839245E+03 -0.87343E-03 -0.10637E-02 1696 0.180E-01 0.145E-01 DAV: 3 -0.670833743608E+03 0.95637E-04 -0.32615E-04 1696 0.383E-02 207 F= -.68037826E+03 E0= -.68037826E+03 d E =-.253558E-02 trial-energy change: -0.002536 1 .order -0.002488 -0.003414 -0.001562 step: 0.5405(harm= 0.5405) dis= 0.00730 next Energy= -680.378874 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670834076532E+03 -0.23729E-03 -0.33156E-01 1408 0.103E+00 0.261E-01 DAV: 2 -0.670834648791E+03 -0.57226E-03 -0.72256E-03 1664 0.150E-01 0.125E-01 DAV: 3 -0.670834578144E+03 0.70647E-04 -0.24642E-04 1536 0.336E-02 208 F= -.68037892E+03 E0= -.68037892E+03 d E =-.318906E-02 curvature: -1.16 expect dE=-0.133E-01 dE for cont linesearch -0.890E-09 trial: gam= 1.15171 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.619E-05 (trialstep = 0.220E+00) search vector abs. value= 0.779E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670836458952E+03 -0.18102E-02 -0.38654E-01 1408 0.114E+00 0.261E-01 DAV: 2 -0.670837184279E+03 -0.72533E-03 -0.83724E-03 1728 0.162E-01 0.866E-02 DAV: 3 -0.670837130595E+03 0.53684E-04 -0.19730E-04 1504 0.297E-02 209 F= -.68038109E+03 E0= -.68038109E+03 d E =-.216935E-02 trial-energy change: -0.002169 1 .order -0.002149 -0.002520 -0.001778 step: 0.7484(harm= 0.7484) dis= 0.01208 next Energy= -680.383195 (dE=-0.428E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670836045987E+03 0.11383E-02 -0.22260E+00 1408 0.273E+00 0.620E-01 DAV: 2 -0.670840294421E+03 -0.42484E-02 -0.48905E-02 1728 0.391E-01 0.208E-01 DAV: 3 -0.670839958234E+03 0.33619E-03 -0.11516E-03 1760 0.717E-02 0.115E-01 DAV: 4 -0.670839887728E+03 0.70507E-04 -0.89349E-04 1600 0.609E-02 210 F= -.68038293E+03 E0= -.68038293E+03 d E =-.401153E-02 curvature: -2.55 expect dE=-0.491E-01 dE for cont linesearch -0.187E-03 ZBRENT: interpolating opt : 0.6276 next Energy= -680.383073 (dE=-0.416E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670839454965E+03 0.50327E-03 -0.11604E-01 1568 0.624E-01 0.126E-01 DAV: 2 -0.670839686796E+03 -0.23183E-03 -0.25392E-03 1696 0.891E-02 0.451E-02 DAV: 3 -0.670839667809E+03 0.18988E-04 -0.41884E-05 1088 0.145E-02 211 F= -.68038292E+03 E0= -.68038292E+03 d E =-.400063E-02 curvature: -1.97 expect dE=-0.271E-01 dE for cont linesearch -0.184E-04 trial: gam= 0.99015 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.853E-03 (trialstep = 0.256E+00) search vector abs. value= 0.919E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670841753985E+03 -0.20672E-02 -0.54781E-01 1408 0.136E+00 0.268E-01 DAV: 2 -0.670842839216E+03 -0.10852E-02 -0.12764E-02 1632 0.204E-01 0.134E-01 DAV: 3 -0.670842738764E+03 0.10045E-03 -0.37185E-04 1728 0.417E-02 0.756E-02 DAV: 4 -0.670842710998E+03 0.27766E-04 -0.20239E-04 1376 0.299E-02 212 F= -.68038566E+03 E0= -.68038566E+03 d E =-.273949E-02 trial-energy change: -0.002739 1 .order -0.002632 -0.003744 -0.001520 step: 0.4311(harm= 0.4311) dis= 0.00702 next Energy= -680.386069 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670843077430E+03 -0.33867E-03 -0.25409E-01 1472 0.924E-01 0.187E-01 DAV: 2 -0.670843563807E+03 -0.48638E-03 -0.59141E-03 1696 0.139E-01 0.954E-02 DAV: 3 -0.670843514231E+03 0.49575E-04 -0.17370E-04 1504 0.298E-02 213 F= -.68038625E+03 E0= -.68038625E+03 d E =-.333572E-02 curvature: -1.35 expect dE=-0.112E-01 dE for cont linesearch -0.248E-05 trial: gam= 0.64033 g(F)= 0.827E-02 g(S)= 0.000E+00 ort = 0.410E-03 (trialstep = 0.291E+00) search vector abs. value= 0.465E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670845344988E+03 -0.17812E-02 -0.38900E-01 1408 0.113E+00 0.278E-01 DAV: 2 -0.670846148110E+03 -0.80312E-03 -0.91632E-03 1664 0.170E-01 0.129E-01 DAV: 3 -0.670846085284E+03 0.62827E-04 -0.23993E-04 1568 0.341E-02 214 F= -.68038816E+03 E0= -.68038816E+03 d E =-.190597E-02 trial-energy change: -0.001906 1 .order -0.001857 -0.002483 -0.001232 step: 0.5775(harm= 0.5775) dis= 0.00596 next Energy= -680.388716 (dE=-0.246E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670846657296E+03 -0.50919E-03 -0.37330E-01 1536 0.111E+00 0.275E-01 DAV: 2 -0.670847396728E+03 -0.73943E-03 -0.86191E-03 1664 0.165E-01 0.130E-01 DAV: 3 -0.670847335626E+03 0.61102E-04 -0.23646E-04 1568 0.334E-02 215 F= -.68038875E+03 E0= -.68038875E+03 d E =-.250090E-02 curvature: -1.57 expect dE=-0.184E-01 dE for cont linesearch -0.180E-07 trial: gam= 1.43108 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.231E-04 (trialstep = 0.152E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670848877042E+03 -0.14803E-02 -0.24172E-01 1536 0.884E-01 0.140E-01 DAV: 2 -0.670849328471E+03 -0.45143E-03 -0.53151E-03 1728 0.128E-01 0.704E-02 DAV: 3 -0.670849300617E+03 0.27854E-04 -0.11813E-04 1280 0.239E-02 216 F= -.68039039E+03 E0= -.68039039E+03 d E =-.163247E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001632 1 .order -0.001637 -0.001766 -0.001508 step: 0.6064(harm= 1.0385) dis= 0.00907 next Energy= -680.394804 (dE=-0.605E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670848764580E+03 0.56389E-03 -0.21976E+00 1408 0.266E+00 0.409E-01 DAV: 2 -0.670853066436E+03 -0.43019E-02 -0.49634E-02 1632 0.389E-01 0.210E-01 DAV: 3 -0.670852766189E+03 0.30025E-03 -0.11269E-03 1792 0.718E-02 0.127E-01 DAV: 4 -0.670852707824E+03 0.58366E-04 -0.10980E-03 1600 0.674E-02 0.418E-02 DAV: 5 -0.670852706198E+03 0.16253E-05 -0.19870E-04 1504 0.311E-02 217 F= -.68039279E+03 E0= -.68039279E+03 d E =-.403743E-02 curvature: -3.63 expect dE=-0.455E-01 dE for cont linesearch -0.791E-04 trial: gam= 0.71520 g(F)= 0.125E-01 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.243E+00) search vector abs. value= 0.693E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670853966633E+03 -0.12588E-02 -0.40866E-01 1408 0.118E+00 0.362E-01 DAV: 2 -0.670854915917E+03 -0.94928E-03 -0.11404E-02 1728 0.188E-01 0.157E-01 DAV: 3 -0.670854816975E+03 0.98942E-04 -0.36802E-04 1600 0.403E-02 218 F= -.68039499E+03 E0= -.68039499E+03 d E =-.219996E-02 trial-energy change: -0.002200 1 .order -0.002186 -0.003308 -0.001064 step: 0.3575(harm= 0.3575) dis= 0.00391 next Energy= -680.395229 (dE=-0.244E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670854867391E+03 0.48526E-04 -0.88718E-02 1536 0.550E-01 0.178E-01 DAV: 2 -0.670855029084E+03 -0.16169E-03 -0.22626E-03 1728 0.855E-02 0.871E-02 DAV: 3 -0.670855010656E+03 0.18428E-04 -0.76679E-05 1088 0.190E-02 219 F= -.68039523E+03 E0= -.68039523E+03 d E =-.243586E-02 curvature: -0.91 expect dE=-0.702E-02 dE for cont linesearch -0.102E-05 trial: gam= 0.67648 g(F)= 0.772E-02 g(S)= 0.000E+00 ort = 0.279E-03 (trialstep = 0.266E+00) search vector abs. value= 0.398E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670856464532E+03 -0.14354E-02 -0.28464E-01 1408 0.980E-01 0.225E-01 DAV: 2 -0.670857025851E+03 -0.56132E-03 -0.69007E-03 1632 0.150E-01 0.107E-01 DAV: 3 -0.670856982324E+03 0.43526E-04 -0.21090E-04 1568 0.305E-02 220 F= -.68039689E+03 E0= -.68039689E+03 d E =-.166202E-02 trial-energy change: -0.001662 1 .order -0.001643 -0.002100 -0.001186 step: 0.6099(harm= 0.6099) dis= 0.00474 next Energy= -680.397639 (dE=-0.241E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670857287230E+03 -0.26138E-03 -0.47598E-01 1408 0.127E+00 0.295E-01 DAV: 2 -0.670858183504E+03 -0.89627E-03 -0.11498E-02 1760 0.194E-01 0.145E-01 DAV: 3 -0.670858093522E+03 0.89982E-04 -0.37673E-04 1664 0.402E-02 221 F= -.68039760E+03 E0= -.68039760E+03 d E =-.237202E-02 curvature: -1.54 expect dE=-0.162E-01 dE for cont linesearch -0.347E-05 trial: gam= 1.34201 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.300E-03 (trialstep = 0.164E+00) search vector abs. value= 0.815E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670859418972E+03 -0.12355E-02 -0.23656E-01 1472 0.872E-01 0.169E-01 DAV: 2 -0.670859858339E+03 -0.43937E-03 -0.53911E-03 1728 0.130E-01 0.735E-02 DAV: 3 -0.670859828927E+03 0.29412E-04 -0.14481E-04 1312 0.254E-02 222 F= -.68039907E+03 E0= -.68039907E+03 d E =-.147528E-02 trial-energy change: -0.001475 1 .order -0.001449 -0.001656 -0.001242 step: 0.6538(harm= 0.6538) dis= 0.00720 next Energy= -680.400910 (dE=-0.331E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670857965518E+03 0.18928E-02 -0.21491E+00 1408 0.263E+00 0.497E-01 DAV: 2 -0.670862263072E+03 -0.42976E-02 -0.50105E-02 1632 0.389E-01 0.213E-01 DAV: 3 -0.670861939129E+03 0.32394E-03 -0.12346E-03 1760 0.742E-02 0.119E-01 DAV: 4 -0.670861894748E+03 0.44382E-04 -0.95601E-04 1632 0.594E-02 223 F= -.68040036E+03 E0= -.68040036E+03 d E =-.276007E-02 curvature: -2.63 expect dE=-0.394E-01 dE for cont linesearch -0.598E-03 ZBRENT: interpolating opt : 0.4764 next Energy= -680.400741 (dE=-0.314E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670861208030E+03 0.73110E-03 -0.28089E-01 1408 0.951E-01 0.166E-01 DAV: 2 -0.670861783068E+03 -0.57504E-03 -0.63730E-03 1600 0.139E-01 0.711E-02 DAV: 3 -0.670861741798E+03 0.41270E-04 -0.12883E-04 1248 0.241E-02 224 F= -.68040049E+03 E0= -.68040049E+03 d E =-.288980E-02 curvature: -1.68 expect dE=-0.140E-01 dE for cont linesearch -0.311E-04 trial: gam= 0.59464 g(F)= 0.833E-02 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.226E+00) search vector abs. value= 0.386E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670862894715E+03 -0.11116E-02 -0.21309E-01 1408 0.849E-01 0.237E-01 DAV: 2 -0.670863382186E+03 -0.48747E-03 -0.57556E-03 1632 0.134E-01 0.101E-01 DAV: 3 -0.670863324154E+03 0.58032E-04 -0.16431E-04 1280 0.290E-02 225 F= -.68040192E+03 E0= -.68040192E+03 d E =-.143205E-02 trial-energy change: -0.001432 1 .order -0.001454 -0.002049 -0.000860 step: 0.3896(harm= 0.3896) dis= 0.00290 next Energy= -680.402254 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670863532762E+03 -0.15058E-03 -0.10647E-01 1600 0.600E-01 0.177E-01 DAV: 2 -0.670863733078E+03 -0.20032E-03 -0.26429E-03 1600 0.915E-02 0.807E-02 DAV: 3 -0.670863707175E+03 0.25903E-04 -0.88415E-05 1184 0.203E-02 226 F= -.68040219E+03 E0= -.68040219E+03 d E =-.170573E-02 curvature: -0.83 expect dE=-0.481E-02 dE for cont linesearch -0.269E-07 trial: gam= 0.78377 g(F)= 0.580E-02 g(S)= 0.000E+00 ort = 0.354E-04 (trialstep = 0.259E+00) search vector abs. value= 0.296E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670865013151E+03 -0.12801E-02 -0.22427E-01 1472 0.870E-01 0.244E-01 DAV: 2 -0.670865472688E+03 -0.45954E-03 -0.53729E-03 1664 0.129E-01 0.109E-01 DAV: 3 -0.670865441904E+03 0.30783E-04 -0.15408E-04 1280 0.252E-02 227 F= -.68040335E+03 E0= -.68040335E+03 d E =-.115951E-02 trial-energy change: -0.001160 1 .order -0.001179 -0.001507 -0.000851 step: 0.5942(harm= 0.5942) dis= 0.00383 next Energy= -680.403925 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670866025627E+03 -0.55294E-03 -0.37461E-01 1472 0.113E+00 0.314E-01 DAV: 2 -0.670866769612E+03 -0.74399E-03 -0.88392E-03 1664 0.166E-01 0.143E-01 DAV: 3 -0.670866717305E+03 0.52307E-04 -0.29539E-04 1600 0.335E-02 228 F= -.68040388E+03 E0= -.68040388E+03 d E =-.168888E-02 curvature: -1.51 expect dE=-0.128E-01 dE for cont linesearch -0.454E-05 trial: gam= 1.34181 g(F)= 0.847E-02 g(S)= 0.000E+00 ort =-0.298E-03 (trialstep = 0.158E+00) search vector abs. value= 0.609E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670867928663E+03 -0.11591E-02 -0.16049E-01 1600 0.731E-01 0.147E-01 DAV: 2 -0.670868222041E+03 -0.29338E-03 -0.34670E-03 1664 0.105E-01 0.566E-02 DAV: 3 -0.670868204873E+03 0.17167E-04 -0.10083E-04 1120 0.213E-02 229 F= -.68040502E+03 E0= -.68040502E+03 d E =-.113313E-02 trial-energy change: -0.001133 1 .order -0.001116 -0.001277 -0.000955 step: 0.6276(harm= 0.6276) dis= 0.00574 next Energy= -680.406416 (dE=-0.253E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670867752766E+03 0.46927E-03 -0.14304E+00 1408 0.218E+00 0.431E-01 DAV: 2 -0.670870546530E+03 -0.27938E-02 -0.32109E-02 1632 0.318E-01 0.169E-01 DAV: 3 -0.670870343235E+03 0.20329E-03 -0.85679E-04 1824 0.606E-02 0.926E-02 DAV: 4 -0.670870301108E+03 0.42127E-04 -0.51048E-04 1664 0.465E-02 230 F= -.68040606E+03 E0= -.68040606E+03 d E =-.217570E-02 curvature: -2.37 expect dE=-0.272E-01 dE for cont linesearch -0.311E-03 ZBRENT: interpolating opt : 0.4778 next Energy= -680.406271 (dE=-0.239E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670869777095E+03 0.56614E-03 -0.14559E-01 1440 0.698E-01 0.129E-01 DAV: 2 -0.670870072840E+03 -0.29574E-03 -0.32533E-03 1600 0.101E-01 0.507E-02 DAV: 3 -0.670870051218E+03 0.21622E-04 -0.69466E-05 1152 0.178E-02 231 F= -.68040615E+03 E0= -.68040615E+03 d E =-.226230E-02 curvature: -1.61 expect dE=-0.110E-01 dE for cont linesearch -0.121E-04 trial: gam= 0.69581 g(F)= 0.682E-02 g(S)= 0.000E+00 ort = 0.676E-03 (trialstep = 0.222E+00) search vector abs. value= 0.372E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670870982295E+03 -0.90946E-03 -0.18575E-01 1408 0.789E-01 0.227E-01 DAV: 2 -0.670871404069E+03 -0.42177E-03 -0.49372E-03 1664 0.122E-01 0.109E-01 DAV: 3 -0.670871354824E+03 0.49245E-04 -0.13170E-04 1120 0.255E-02 232 F= -.68040736E+03 E0= -.68040736E+03 d E =-.121106E-02 trial-energy change: -0.001211 1 .order -0.001239 -0.001618 -0.000860 step: 0.4737(harm= 0.4737) dis= 0.00339 next Energy= -680.407872 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670871496748E+03 -0.92680E-04 -0.23039E-01 1408 0.879E-01 0.265E-01 DAV: 2 -0.670871956948E+03 -0.46020E-03 -0.57564E-03 1696 0.132E-01 0.130E-01 DAV: 3 -0.670871908257E+03 0.48691E-04 -0.17485E-04 1472 0.272E-02 233 F= -.68040781E+03 E0= -.68040781E+03 d E =-.166070E-02 curvature: -1.21 expect dE=-0.741E-02 dE for cont linesearch -0.122E-06 trial: gam= 0.99479 g(F)= 0.612E-02 g(S)= 0.000E+00 ort =-0.612E-04 (trialstep = 0.237E+00) search vector abs. value= 0.429E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670872866935E+03 -0.90999E-03 -0.23377E-01 1408 0.877E-01 0.204E-01 DAV: 2 -0.670873315986E+03 -0.44905E-03 -0.56436E-03 1696 0.133E-01 0.109E-01 DAV: 3 -0.670873284180E+03 0.31806E-04 -0.17450E-04 1440 0.270E-02 234 F= -.68040890E+03 E0= -.68040890E+03 d E =-.109618E-02 trial-energy change: -0.001096 1 .order -0.001080 -0.001435 -0.000725 step: 0.4786(harm= 0.4786) dis= 0.00368 next Energy= -680.409257 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670873528783E+03 -0.21280E-03 -0.24377E-01 1504 0.895E-01 0.210E-01 DAV: 2 -0.670873984778E+03 -0.45600E-03 -0.59233E-03 1728 0.136E-01 0.116E-01 DAV: 3 -0.670873945136E+03 0.39642E-04 -0.20994E-04 1568 0.291E-02 235 F= -.68040928E+03 E0= -.68040928E+03 d E =-.147136E-02 curvature: -1.69 expect dE=-0.111E-01 dE for cont linesearch -0.405E-07 trial: gam= 0.94187 g(F)= 0.654E-02 g(S)= 0.000E+00 ort =-0.320E-04 (trialstep = 0.275E+00) search vector abs. value= 0.445E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670874898636E+03 -0.91386E-03 -0.36384E-01 1408 0.109E+00 0.251E-01 DAV: 2 -0.670875625049E+03 -0.72641E-03 -0.89661E-03 1792 0.165E-01 0.956E-02 DAV: 3 -0.670875562456E+03 0.62592E-04 -0.27634E-04 1600 0.332E-02 236 F= -.68041065E+03 E0= -.68041065E+03 d E =-.137056E-02 trial-energy change: -0.001371 1 .order -0.001373 -0.001787 -0.000958 step: 0.5918(harm= 0.5918) dis= 0.00471 next Energy= -680.411204 (dE=-0.193E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670875386327E+03 0.23872E-03 -0.48329E-01 1408 0.125E+00 0.297E-01 DAV: 2 -0.670876323858E+03 -0.93753E-03 -0.11678E-02 1792 0.189E-01 0.116E-01 DAV: 3 -0.670876236608E+03 0.87250E-04 -0.37756E-04 1728 0.390E-02 237 F= -.68041104E+03 E0= -.68041104E+03 d E =-.175784E-02 curvature: -2.02 expect dE=-0.165E-01 dE for cont linesearch -0.438E-04 trial: gam= 1.37030 g(F)= 0.818E-02 g(S)= 0.000E+00 ort =-0.982E-03 (trialstep = 0.169E+00) search vector abs. value= 0.890E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670876838713E+03 -0.51485E-03 -0.25127E-01 1408 0.908E-01 0.243E-01 DAV: 2 -0.670877332527E+03 -0.49381E-03 -0.59360E-03 1760 0.134E-01 0.979E-02 DAV: 3 -0.670877293996E+03 0.38531E-04 -0.17640E-04 1376 0.283E-02 238 F= -.68041196E+03 E0= -.68041196E+03 d E =-.928533E-03 trial-energy change: -0.000929 1 .order -0.000909 -0.001154 -0.000664 step: 0.3982(harm= 0.3982) dis= 0.00468 next Energy= -680.412396 (dE=-0.136E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670876960004E+03 0.37252E-03 -0.46471E-01 1472 0.123E+00 0.323E-01 DAV: 2 -0.670877890153E+03 -0.93015E-03 -0.11114E-02 1760 0.183E-01 0.128E-01 DAV: 3 -0.670877812983E+03 0.77170E-04 -0.32084E-04 1760 0.372E-02 239 F= -.68041231E+03 E0= -.68041231E+03 d E =-.127276E-02 curvature: -2.60 expect dE=-0.191E-01 dE for cont linesearch -0.185E-04 trial: gam= 0.61355 g(F)= 0.736E-02 g(S)= 0.000E+00 ort =-0.796E-03 (trialstep = 0.215E+00) search vector abs. value= 0.399E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670878752971E+03 -0.86282E-03 -0.17139E-01 1568 0.748E-01 0.216E-01 DAV: 2 -0.670879102413E+03 -0.34944E-03 -0.42707E-03 1664 0.115E-01 0.807E-02 DAV: 3 -0.670879079601E+03 0.22813E-04 -0.12352E-04 1216 0.241E-02 240 F= -.68041333E+03 E0= -.68041333E+03 d E =-.101967E-02 trial-energy change: -0.001020 1 .order -0.001027 -0.001476 -0.000579 step: 0.3532(harm= 0.3532) dis= 0.00293 next Energy= -680.413522 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670879279182E+03 -0.17677E-03 -0.70794E-02 1472 0.480E-01 0.140E-01 DAV: 2 -0.670879421183E+03 -0.14200E-03 -0.17404E-03 1664 0.728E-02 0.564E-02 DAV: 3 -0.670879411210E+03 0.99729E-05 -0.51075E-05 1152 0.156E-02 241 F= -.68041350E+03 E0= -.68041350E+03 d E =-.119195E-02 curvature: -1.03 expect dE=-0.570E-02 dE for cont linesearch -0.443E-07 trial: gam= 0.69250 g(F)= 0.556E-02 g(S)= 0.000E+00 ort =-0.415E-04 (trialstep = 0.242E+00) search vector abs. value= 0.246E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670880239937E+03 -0.81875E-03 -0.17694E-01 1472 0.758E-01 0.200E-01 DAV: 2 -0.670880586019E+03 -0.34608E-03 -0.41508E-03 1664 0.112E-01 0.726E-02 DAV: 3 -0.670880557617E+03 0.28402E-04 -0.11558E-04 1280 0.229E-02 242 F= -.68041457E+03 E0= -.68041457E+03 d E =-.106634E-02 trial-energy change: -0.001066 1 .order -0.001073 -0.001342 -0.000804 step: 0.6052(harm= 0.6052) dis= 0.00380 next Energy= -680.415175 (dE=-0.167E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670880508243E+03 0.77775E-04 -0.39247E-01 1408 0.113E+00 0.303E-01 DAV: 2 -0.670881243636E+03 -0.73539E-03 -0.90630E-03 1664 0.167E-01 0.113E-01 DAV: 3 -0.670881185592E+03 0.58044E-04 -0.30460E-04 1760 0.348E-02 243 F= -.68041508E+03 E0= -.68041508E+03 d E =-.157514E-02 curvature: -1.35 expect dE=-0.873E-02 dE for cont linesearch -0.971E-05 trial: gam= 1.12769 g(F)= 0.648E-02 g(S)= 0.000E+00 ort =-0.421E-03 (trialstep = 0.211E+00) search vector abs. value= 0.369E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670881663398E+03 -0.41976E-03 -0.17991E-01 1408 0.768E-01 0.210E-01 DAV: 2 -0.670881984481E+03 -0.32108E-03 -0.43552E-03 1696 0.118E-01 0.863E-02 DAV: 3 -0.670881958828E+03 0.25653E-04 -0.17122E-04 1472 0.259E-02 244 F= -.68041596E+03 E0= -.68041596E+03 d E =-.882066E-03 trial-energy change: -0.000882 1 .order -0.000849 -0.001264 -0.000433 step: 0.3202(harm= 0.3202) dis= 0.00240 next Energy= -680.416037 (dE=-0.961E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670881920812E+03 0.63668E-04 -0.48388E-02 1536 0.398E-01 0.114E-01 DAV: 2 -0.670882001164E+03 -0.80352E-04 -0.11513E-03 1696 0.606E-02 0.511E-02 DAV: 3 -0.670881991772E+03 0.93919E-05 -0.42170E-05 1056 0.138E-02 245 F= -.68041605E+03 E0= -.68041605E+03 d E =-.971086E-03 curvature: -0.98 expect dE=-0.304E-02 dE for cont linesearch -0.457E-06 trial: gam= 0.43944 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.232E+00) search vector abs. value= 0.101E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670882435899E+03 -0.43473E-03 -0.60974E-02 1536 0.460E-01 0.132E-01 DAV: 2 -0.670882565876E+03 -0.12998E-03 -0.16076E-03 1696 0.719E-02 0.585E-02 DAV: 3 -0.670882553547E+03 0.12330E-04 -0.49848E-05 1088 0.159E-02 246 F= -.68041658E+03 E0= -.68041658E+03 d E =-.534638E-03 trial-energy change: -0.000535 1 .order -0.000535 -0.000707 -0.000363 step: 0.4774(harm= 0.4774) dis= 0.00186 next Energy= -680.416772 (dE=-0.726E-03) reached required accuracy - stopping structural energy minimisation