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 01:41:03) gamma-only MD_VERSION_INFO: Compiled 2022-10-31T01:10:12-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/gam from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 260 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.137580430228E+05 0.13758E+05 -0.60945E+05 1440 0.171E+03 DAV: 2 0.700684553420E+03 -0.13057E+05 -0.12606E+05 1952 0.374E+02 DAV: 3 -0.143796757539E+04 -0.21387E+04 -0.21312E+04 1696 0.156E+02 DAV: 4 -0.150012820255E+04 -0.62161E+02 -0.61955E+02 1696 0.309E+01 DAV: 5 -0.150276930780E+04 -0.26411E+01 -0.26389E+01 2304 0.479E+00 0.179E+02 DAV: 6 -0.132247845501E+04 0.18029E+03 -0.73842E+02 1728 0.304E+01 0.109E+02 DAV: 7 -0.132187251293E+04 0.60594E+00 -0.22706E+02 1856 0.127E+01 0.315E+01 DAV: 8 -0.134462116656E+04 -0.22749E+02 -0.12535E+03 1728 0.104E+01 0.187E+01 DAV: 9 -0.132824734276E+04 0.16374E+02 -0.15965E+01 1696 0.456E+00 0.123E+01 DAV: 10 -0.132154315321E+04 0.67042E+01 -0.97985E+01 1728 0.538E+00 0.198E+01 DAV: 11 -0.131878987481E+04 0.27533E+01 -0.39471E+00 1600 0.194E+00 0.173E+01 DAV: 12 -0.131828698028E+04 0.50289E+00 -0.52187E+00 2112 0.869E-01 0.185E+01 DAV: 13 -0.131731520762E+04 0.97177E+00 -0.20722E+00 1728 0.592E-01 0.150E+01 DAV: 14 -0.131627548529E+04 0.10397E+01 -0.14385E-01 1760 0.468E-01 0.141E+01 DAV: 15 -0.131357719024E+04 0.26983E+01 -0.42518E+01 1952 0.289E+00 0.749E+00 DAV: 16 -0.131168657626E+04 0.18906E+01 -0.32056E+00 1664 0.185E+00 0.846E+00 DAV: 17 -0.131144068276E+04 0.24589E+00 -0.33557E-01 1632 0.620E-01 0.782E+00 DAV: 18 -0.131105014334E+04 0.39054E+00 -0.50814E+00 1792 0.946E-01 0.552E+00 DAV: 19 -0.131021644665E+04 0.83370E+00 -0.31558E+00 1728 0.937E-01 0.629E+00 DAV: 20 -0.131033895829E+04 -0.12251E+00 -0.38105E+00 1696 0.762E-01 0.675E+00 DAV: 21 -0.131023580278E+04 0.10316E+00 -0.38562E-01 1632 0.313E-01 0.522E+00 DAV: 22 -0.131034456008E+04 -0.10876E+00 -0.32112E+00 1760 0.309E-01 0.807E+00 DAV: 23 -0.131017599396E+04 0.16857E+00 -0.11265E-01 1632 0.231E-01 0.644E+00 DAV: 24 -0.131008151444E+04 0.94480E-01 -0.15308E+00 1760 0.291E-01 0.327E+00 DAV: 25 -0.131026670249E+04 -0.18519E+00 -0.36757E+00 1664 0.262E-01 0.619E+00 DAV: 26 -0.131017677351E+04 0.89929E-01 -0.28328E-02 1792 0.200E-01 0.540E+00 DAV: 27 -0.131008257270E+04 0.94201E-01 -0.21017E-01 1792 0.242E-01 0.336E+00 DAV: 28 -0.131010808294E+04 -0.25510E-01 -0.42684E-02 1600 0.113E-01 0.419E+00 DAV: 29 -0.131004933404E+04 0.58749E-01 -0.14521E-01 1664 0.116E-01 0.120E+00 DAV: 30 -0.131004990682E+04 -0.57278E-03 -0.16165E-02 1632 0.790E-02 0.262E-01 DAV: 31 -0.131009256677E+04 -0.42660E-01 -0.26373E-01 1696 0.108E-01 0.379E+00 DAV: 32 -0.131006878368E+04 0.23783E-01 -0.20371E-02 1600 0.560E-02 0.245E+00 DAV: 33 -0.131005719076E+04 0.11593E-01 -0.12431E-01 1536 0.674E-02 0.516E-01 DAV: 34 -0.131006672034E+04 -0.95296E-02 -0.73558E-02 1472 0.518E-02 0.180E+00 DAV: 35 -0.131005991368E+04 0.68067E-02 -0.30368E-02 1248 0.278E-02 0.523E-01 DAV: 36 -0.131006187223E+04 -0.19586E-02 -0.13427E-02 1312 0.261E-02 0.684E-01 DAV: 37 -0.131006125468E+04 0.61755E-03 -0.28251E-03 1216 0.186E-02 0.140E-01 DAV: 38 -0.131006227426E+04 -0.10196E-02 -0.14518E-03 1152 0.145E-02 0.177E-01 DAV: 39 -0.131006280690E+04 -0.53264E-03 -0.16522E-03 1120 0.116E-02 0.232E-01 DAV: 40 -0.131006319788E+04 -0.39098E-03 -0.98560E-04 1088 0.886E-03 0.100E-01 DAV: 41 -0.131006370168E+04 -0.50380E-03 -0.25499E-04 1120 0.632E-03 0.239E-01 DAV: 42 -0.131006372751E+04 -0.25833E-04 -0.96990E-04 1056 0.658E-03 1 F= -.13299316E+04 E0= -.13298447E+04 d E =-.132993E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.128E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.128E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.129526259322E+04 0.14801E+02 -0.20364E+03 1408 0.598E+01 0.821E+01 DAV: 2 -0.130250838483E+04 -0.72458E+01 -0.10227E+02 1696 0.117E+01 0.207E+01 DAV: 3 -0.130538881812E+04 -0.28804E+01 -0.17895E+02 1856 0.746E+00 0.186E+01 DAV: 4 -0.130170873112E+04 0.36801E+01 -0.89801E+00 1856 0.381E+00 0.141E+01 DAV: 5 -0.130389146328E+04 -0.21827E+01 -0.56208E+01 1728 0.354E+00 0.177E+01 DAV: 6 -0.130159250656E+04 0.22990E+01 -0.79682E+01 1760 0.248E+00 0.144E+01 DAV: 7 -0.130040581182E+04 0.11867E+01 -0.28212E+01 1824 0.264E+00 0.611E+00 DAV: 8 -0.129984774644E+04 0.55807E+00 -0.34767E+00 1696 0.136E+00 0.375E+00 DAV: 9 -0.129991068003E+04 -0.62934E-01 -0.36061E+00 1760 0.107E+00 0.553E+00 DAV: 10 -0.129980211751E+04 0.10856E+00 -0.17277E+00 1824 0.728E-01 0.426E+00 DAV: 11 -0.129970457238E+04 0.97545E-01 -0.19829E-01 1600 0.261E-01 0.274E+00 DAV: 12 -0.129975164197E+04 -0.47070E-01 -0.36196E-01 1600 0.148E-01 0.472E+00 DAV: 13 -0.129970205485E+04 0.49587E-01 -0.33940E+00 1824 0.575E-01 0.394E+00 DAV: 14 -0.129966407950E+04 0.37975E-01 -0.61828E-02 1568 0.197E-01 0.289E+00 DAV: 15 -0.129964337608E+04 0.20703E-01 -0.13707E-02 1728 0.671E-02 0.221E+00 DAV: 16 -0.129962168517E+04 0.21691E-01 -0.39655E-02 1664 0.837E-02 0.140E+00 DAV: 17 -0.129961112570E+04 0.10559E-01 -0.40406E-02 1792 0.798E-02 0.450E-01 DAV: 18 -0.129961050831E+04 0.61739E-03 -0.17825E-02 1696 0.674E-02 0.235E-01 DAV: 19 -0.129961144000E+04 -0.93169E-03 -0.14845E-03 1504 0.354E-02 0.412E-01 DAV: 20 -0.129961167473E+04 -0.23473E-03 -0.45318E-04 1184 0.208E-02 0.349E-01 DAV: 21 -0.129961170116E+04 -0.26436E-04 -0.24216E-03 1152 0.243E-02 0.122E-01 DAV: 22 -0.129961178946E+04 -0.88292E-04 -0.77771E-05 1184 0.103E-02 2 F= -.13194454E+04 E0= -.13193947E+04 d E =0.104863E+02 trial-energy change: 10.486283 1 .order 12.871746 -12.772935 38.516426 step: 0.3086(harm= 0.2490) dis= 0.03985 next Energy= -1331.972440 (dE=-0.204E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.130999319979E+04 -0.10381E+02 -0.96775E+02 1408 0.418E+01 0.542E+01 DAV: 2 -0.131945574243E+04 -0.94625E+01 -0.19166E+02 1728 0.104E+01 0.268E+01 DAV: 3 -0.131621411243E+04 0.32416E+01 -0.65619E+01 1888 0.451E+00 0.215E+01 DAV: 4 -0.131302284380E+04 0.31913E+01 -0.15636E+01 1696 0.315E+00 0.196E+01 DAV: 5 -0.131297623204E+04 0.46612E-01 -0.16683E+01 1696 0.200E+00 0.167E+01 DAV: 6 -0.131317885698E+04 -0.20262E+00 -0.25889E+01 1856 0.190E+00 0.145E+01 DAV: 7 -0.131463740646E+04 -0.14585E+01 -0.41082E+01 1856 0.319E+00 0.136E+01 DAV: 8 -0.131480676446E+04 -0.16936E+00 -0.45527E+01 1760 0.197E+00 0.144E+01 DAV: 9 -0.131272957860E+04 0.20772E+01 -0.33703E+01 1664 0.117E+00 0.106E+01 DAV: 10 -0.131231798301E+04 0.41160E+00 -0.11496E+01 1792 0.110E+00 0.742E+00 DAV: 11 -0.131228785220E+04 0.30131E-01 -0.38651E+00 1696 0.566E-01 0.623E+00 DAV: 12 -0.131220282260E+04 0.85030E-01 -0.49645E+00 1728 0.635E-01 0.473E+00 DAV: 13 -0.131213204974E+04 0.70773E-01 -0.59281E-02 1600 0.208E-01 0.428E+00 DAV: 14 -0.131208452182E+04 0.47528E-01 -0.30832E-02 1696 0.919E-02 0.341E+00 DAV: 15 -0.131204039455E+04 0.44127E-01 -0.30110E-01 1664 0.129E-01 0.951E-01 DAV: 16 -0.131204779186E+04 -0.73973E-02 -0.10561E-01 1728 0.117E-01 0.188E+00 DAV: 17 -0.131204627595E+04 0.15159E-02 -0.34636E-01 1696 0.108E-01 0.232E+00 DAV: 18 -0.131203395006E+04 0.12326E-01 -0.52225E-02 1504 0.623E-02 0.104E+00 DAV: 19 -0.131203228012E+04 0.16699E-02 -0.39238E-03 1440 0.343E-02 0.818E-01 DAV: 20 -0.131203047874E+04 0.18014E-02 -0.45942E-03 1280 0.412E-02 0.542E-01 DAV: 21 -0.131203027397E+04 0.20477E-03 -0.51129E-03 1440 0.375E-02 0.522E-01 DAV: 22 -0.131202977737E+04 0.49659E-03 -0.14624E-03 1344 0.216E-02 0.320E-01 DAV: 23 -0.131202978312E+04 -0.57409E-05 -0.40729E-04 1088 0.134E-02 3 F= -.13318880E+04 E0= -.13318137E+04 d E =-.195633E+01 curvature: -0.12 expect dE=-0.534E+00 dE for cont linesearch -0.111E-02 trial: gam= 0.36468 g(F)= 0.432E+01 g(S)= 0.000E+00 ort =-0.339E+00 (trialstep = 0.862E+00) search vector abs. value= 0.577E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131321493953E+04 -0.11852E+01 -0.42838E+02 1408 0.277E+01 0.106E+01 DAV: 2 -0.131620417666E+04 -0.29892E+01 -0.39811E+01 1696 0.519E+00 0.149E+01 DAV: 3 -0.131515649941E+04 0.10477E+01 -0.53847E+01 1984 0.276E+00 0.875E+00 DAV: 4 -0.131555776448E+04 -0.40127E+00 -0.22484E+01 1664 0.122E+00 0.760E+00 DAV: 5 -0.131431897702E+04 0.12388E+01 -0.44981E+00 1760 0.104E+00 0.493E+00 DAV: 6 -0.131431673889E+04 0.22381E-02 -0.52880E+00 1728 0.131E+00 0.572E+00 DAV: 7 -0.131408349512E+04 0.23324E+00 -0.23838E+00 1632 0.755E-01 0.242E+00 DAV: 8 -0.131406582917E+04 0.17666E-01 -0.38925E-01 1696 0.365E-01 0.130E+00 DAV: 9 -0.131406127076E+04 0.45584E-02 -0.60532E-02 1664 0.161E-01 0.964E-01 DAV: 10 -0.131406089651E+04 0.37425E-03 -0.65783E-02 1568 0.163E-01 0.150E+00 DAV: 11 -0.131406185281E+04 -0.95630E-03 -0.23011E-01 1728 0.109E-01 0.161E+00 DAV: 12 -0.131406021191E+04 0.16409E-02 -0.24913E-01 1536 0.841E-02 0.145E+00 DAV: 13 -0.131405388920E+04 0.63227E-02 -0.30878E-02 1504 0.497E-02 0.265E-01 DAV: 14 -0.131405401174E+04 -0.12255E-03 -0.10200E-03 1376 0.247E-02 0.127E-01 DAV: 15 -0.131405410947E+04 -0.97726E-04 -0.15396E-03 1088 0.160E-02 0.154E-01 DAV: 16 -0.131405437631E+04 -0.26684E-03 -0.42235E-03 1120 0.166E-02 0.269E-01 DAV: 17 -0.131405421838E+04 0.15792E-03 -0.17400E-03 1088 0.114E-02 0.166E-02 DAV: 18 -0.131405431274E+04 -0.94362E-04 -0.23586E-04 1056 0.807E-03 4 F= -.13338953E+04 E0= -.13338332E+04 d E =-.200737E+01 trial-energy change: -2.007368 1 .order -2.023262 -3.615863 -0.430660 step: 0.9823(harm= 0.9782) dis= 0.09005 next Energy= -1333.925439 (dE=-0.204E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131407367541E+04 -0.19457E-01 -0.83673E+00 1408 0.387E+00 0.146E+00 DAV: 2 -0.131413562910E+04 -0.61954E-01 -0.65006E-01 1632 0.721E-01 0.266E+00 DAV: 3 -0.131416807539E+04 -0.32446E-01 -0.16705E+00 1728 0.376E-01 0.432E+00 DAV: 4 -0.131415703485E+04 0.11041E-01 -0.16413E+00 1600 0.221E-01 0.270E+00 DAV: 5 -0.131409029729E+04 0.66738E-01 -0.54018E-01 1696 0.214E-01 0.489E-01 DAV: 6 -0.131409152335E+04 -0.12261E-02 -0.37658E-02 1760 0.124E-01 0.572E-01 DAV: 7 -0.131408959876E+04 0.19246E-02 -0.32312E-02 1824 0.969E-02 0.222E-01 DAV: 8 -0.131408928158E+04 0.31718E-03 -0.23544E-03 1568 0.399E-02 0.880E-02 DAV: 9 -0.131408928669E+04 -0.51065E-05 -0.21682E-04 1280 0.167E-02 5 F= -.13339255E+04 E0= -.13338642E+04 d E =-.203758E+01 curvature: -0.67 expect dE=-0.519E+01 dE for cont linesearch -0.926E-06 trial: gam= 1.74910 g(F)= 0.773E+01 g(S)= 0.000E+00 ort = 0.282E-02 (trialstep = 0.201E+00) search vector abs. value= 0.254E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131511076080E+04 -0.10215E+01 -0.10778E+02 1408 0.138E+01 0.621E+00 DAV: 2 -0.131672799740E+04 -0.16172E+01 -0.18700E+01 1696 0.246E+00 0.110E+01 DAV: 3 -0.131585714744E+04 0.87085E+00 -0.34770E+01 1632 0.988E-01 0.476E+00 DAV: 4 -0.131562023130E+04 0.23692E+00 -0.24167E+00 1792 0.890E-01 0.600E+00 DAV: 5 -0.131546914193E+04 0.15109E+00 -0.26091E+00 1856 0.652E-01 0.232E+00 DAV: 6 -0.131543401014E+04 0.35132E-01 -0.14419E+00 1728 0.541E-01 0.430E+00 DAV: 7 -0.131540967409E+04 0.24336E-01 -0.20489E+00 1792 0.408E-01 0.404E+00 DAV: 8 -0.131550596957E+04 -0.96295E-01 -0.47321E-02 1600 0.138E-01 0.562E+00 DAV: 9 -0.131538268645E+04 0.12328E+00 -0.15179E-01 1888 0.246E-01 0.378E+00 DAV: 10 -0.131540216469E+04 -0.19478E-01 -0.17285E+00 1696 0.255E-01 0.423E+00 DAV: 11 -0.131535095313E+04 0.51212E-01 -0.95718E-02 1600 0.143E-01 0.255E+00 DAV: 12 -0.131533059747E+04 0.20356E-01 -0.39352E-02 1600 0.739E-02 0.122E+00 DAV: 13 -0.131532434204E+04 0.62554E-02 -0.50359E-03 1760 0.854E-02 0.108E+00 DAV: 14 -0.131532056828E+04 0.37738E-02 -0.16423E-02 1664 0.588E-02 0.362E-01 DAV: 15 -0.131532044518E+04 0.12310E-03 -0.22471E-03 1568 0.339E-02 0.142E-01 DAV: 16 -0.131532056301E+04 -0.11783E-03 -0.23947E-03 1216 0.163E-02 0.210E-01 DAV: 17 -0.131532069208E+04 -0.12907E-03 -0.52369E-04 1184 0.178E-02 0.269E-01 DAV: 18 -0.131532062510E+04 0.66983E-04 -0.74163E-04 1184 0.150E-02 6 F= -.13351386E+04 E0= -.13350759E+04 d E =-.121304E+01 trial-energy change: -1.213044 1 .order -1.211307 -1.556577 -0.866037 step: 0.4538(harm= 0.4538) dis= 0.09186 next Energy= -1335.679924 (dE=-0.175E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131555696816E+04 -0.23628E+00 -0.16969E+02 1408 0.173E+01 0.791E+00 DAV: 2 -0.131770127040E+04 -0.21443E+01 -0.25821E+01 1760 0.309E+00 0.115E+01 DAV: 3 -0.131668505386E+04 0.10162E+01 -0.48156E+01 1632 0.126E+00 0.496E+00 DAV: 4 -0.131634637915E+04 0.33867E+00 -0.28402E+00 1856 0.108E+00 0.509E+00 DAV: 5 -0.131609526738E+04 0.25111E+00 -0.17754E+00 1888 0.718E-01 0.245E+00 DAV: 6 -0.131595690457E+04 0.13836E+00 -0.85254E-01 1728 0.550E-01 0.226E+00 DAV: 7 -0.131594177381E+04 0.15131E-01 -0.43635E-01 1632 0.249E-01 0.124E+00 DAV: 8 -0.131594954247E+04 -0.77687E-02 -0.32073E-01 1664 0.175E-01 0.311E+00 DAV: 9 -0.131604030359E+04 -0.90761E-01 -0.21122E+00 1664 0.229E-01 0.542E+00 DAV: 10 -0.131598317181E+04 0.57132E-01 -0.13353E-02 1600 0.135E-01 0.460E+00 DAV: 11 -0.131589659120E+04 0.86581E-01 -0.13405E-01 1696 0.127E-01 0.121E+00 DAV: 12 -0.131589321500E+04 0.33762E-02 -0.46748E-02 1792 0.101E-01 0.326E-01 DAV: 13 -0.131589313749E+04 0.77517E-04 -0.58853E-03 1568 0.446E-02 0.304E-01 DAV: 14 -0.131589301076E+04 0.12673E-03 -0.42162E-04 1184 0.189E-02 0.228E-01 DAV: 15 -0.131589298490E+04 0.25862E-04 -0.19996E-03 1248 0.248E-02 0.102E-01 DAV: 16 -0.131589307856E+04 -0.93669E-04 -0.10096E-03 1152 0.126E-02 0.964E-02 DAV: 17 -0.131589316814E+04 -0.89571E-04 -0.26007E-04 1056 0.775E-03 7 F= -.13356744E+04 E0= -.13356100E+04 d E =-.174888E+01 curvature: -0.75 expect dE=-0.324E+01 dE for cont linesearch -0.165E-03 trial: gam= 0.55947 g(F)= 0.435E+01 g(S)= 0.000E+00 ort =-0.749E-01 (trialstep = 0.252E+00) search vector abs. value= 0.122E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131668356773E+04 -0.79049E+00 -0.97564E+01 1408 0.131E+01 0.528E+00 DAV: 2 -0.131818231961E+04 -0.14988E+01 -0.20495E+01 1728 0.273E+00 0.117E+01 DAV: 3 -0.131688840021E+04 0.12939E+01 -0.14775E+01 1824 0.153E+00 0.266E+00 DAV: 4 -0.131682042067E+04 0.67980E-01 -0.38349E-01 1568 0.566E-01 0.140E+00 DAV: 5 -0.131695143308E+04 -0.13101E+00 -0.15680E+00 1664 0.448E-01 0.409E+00 DAV: 6 -0.131684719801E+04 0.10424E+00 -0.14762E+00 1536 0.305E-01 0.275E+00 DAV: 7 -0.131681065009E+04 0.36548E-01 -0.40778E-01 1632 0.238E-01 0.639E-01 DAV: 8 -0.131681004376E+04 0.60633E-03 -0.42459E-02 1696 0.127E-01 0.363E-01 DAV: 9 -0.131680950516E+04 0.53860E-03 -0.57364E-03 1568 0.604E-02 0.279E-01 DAV: 10 -0.131680948179E+04 0.23368E-04 -0.45037E-03 1504 0.272E-02 0.202E-01 DAV: 11 -0.131680947117E+04 0.10619E-04 -0.28781E-03 1120 0.195E-02 0.164E-01 DAV: 12 -0.131680953656E+04 -0.65387E-04 -0.24648E-03 1088 0.167E-02 0.148E-01 DAV: 13 -0.131680950793E+04 0.28625E-04 -0.66584E-04 1056 0.927E-03 8 F= -.13365400E+04 E0= -.13364787E+04 d E =-.865587E+00 trial-energy change: -0.865587 1 .order -0.864938 -1.085230 -0.644646 step: 0.6203(harm= 0.6203) dis= 0.07633 next Energy= -1337.010979 (dE=-0.134E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131701814614E+04 -0.20861E+00 -0.20881E+02 1408 0.191E+01 0.742E+00 DAV: 2 -0.131834426215E+04 -0.13261E+01 -0.18466E+01 1696 0.354E+00 0.107E+01 DAV: 3 -0.131762975835E+04 0.71450E+00 -0.19519E+01 1856 0.181E+00 0.406E+00 DAV: 4 -0.131780993556E+04 -0.18018E+00 -0.43848E+00 1600 0.825E-01 0.496E+00 DAV: 5 -0.131744879869E+04 0.36114E+00 -0.20475E+00 1696 0.647E-01 0.244E+00 DAV: 6 -0.131738010008E+04 0.68699E-01 -0.66086E-01 1760 0.650E-01 0.213E+00 DAV: 7 -0.131739443274E+04 -0.14333E-01 -0.12795E+00 1696 0.470E-01 0.368E+00 DAV: 8 -0.131735912115E+04 0.35312E-01 -0.11065E+00 1728 0.275E-01 0.194E+00 DAV: 9 -0.131736425249E+04 -0.51313E-02 -0.54848E-01 1536 0.133E-01 0.224E+00 DAV: 10 -0.131734529658E+04 0.18956E-01 -0.14318E-01 1568 0.105E-01 0.358E-01 DAV: 11 -0.131734487097E+04 0.42560E-03 -0.80389E-03 1536 0.592E-02 0.296E-01 DAV: 12 -0.131734505944E+04 -0.18847E-03 -0.94768E-04 1440 0.346E-02 0.357E-01 DAV: 13 -0.131734474612E+04 0.31332E-03 -0.48518E-03 1152 0.196E-02 0.104E-01 DAV: 14 -0.131734495534E+04 -0.20922E-03 -0.10370E-03 1056 0.117E-02 0.131E-01 DAV: 15 -0.131734506796E+04 -0.11262E-03 -0.18899E-04 1056 0.745E-03 0.399E-02 DAV: 16 -0.131734516090E+04 -0.92933E-04 -0.95617E-05 1056 0.496E-03 9 F= -.13369905E+04 E0= -.13369347E+04 d E =-.131602E+01 curvature: -0.88 expect dE=-0.267E+01 dE for cont linesearch -0.144E-02 trial: gam= 0.71572 g(F)= 0.304E+01 g(S)= 0.000E+00 ort =-0.141E+00 (trialstep = 0.326E+00) search vector abs. value= 0.909E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131788360907E+04 -0.53854E+00 -0.10623E+02 1408 0.136E+01 0.522E+00 DAV: 2 -0.131884341842E+04 -0.95981E+00 -0.12287E+01 1728 0.264E+00 0.799E+00 DAV: 3 -0.131826603640E+04 0.57738E+00 -0.93642E+00 1888 0.126E+00 0.375E+00 DAV: 4 -0.131846608367E+04 -0.20005E+00 -0.49227E+00 1568 0.680E-01 0.437E+00 DAV: 5 -0.131813595492E+04 0.33013E+00 -0.19535E+00 1600 0.548E-01 0.140E+00 DAV: 6 -0.131811600330E+04 0.19952E-01 -0.23781E-01 1728 0.480E-01 0.191E+00 DAV: 7 -0.131810798572E+04 0.80176E-02 -0.29846E-01 1760 0.297E-01 0.101E+00 DAV: 8 -0.131810415903E+04 0.38267E-02 -0.53898E-02 1792 0.151E-01 0.939E-01 DAV: 9 -0.131811214260E+04 -0.79836E-02 -0.21868E-01 1568 0.105E-01 0.188E+00 DAV: 10 -0.131810154157E+04 0.10601E-01 -0.15842E-01 1504 0.798E-02 0.525E-01 DAV: 11 -0.131810285059E+04 -0.13090E-02 -0.23258E-02 1408 0.430E-02 0.784E-01 DAV: 12 -0.131810117569E+04 0.16749E-02 -0.33485E-03 1248 0.255E-02 0.365E-01 DAV: 13 -0.131810083856E+04 0.33713E-03 -0.25761E-03 1248 0.175E-02 0.392E-02 DAV: 14 -0.131810096605E+04 -0.12750E-03 -0.67261E-05 1056 0.943E-03 0.157E-02 DAV: 15 -0.131810106034E+04 -0.94293E-04 -0.12517E-05 1088 0.554E-03 10 F= -.13376727E+04 E0= -.13376177E+04 d E =-.682205E+00 trial-energy change: -0.682205 1 .order -0.681844 -0.956462 -0.407226 step: 0.5669(harm= 0.5669) dis= 0.04829 next Energy= -1337.823262 (dE=-0.833E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131818630068E+04 -0.85335E-01 -0.58427E+01 1408 0.101E+01 0.392E+00 DAV: 2 -0.131887542231E+04 -0.68912E+00 -0.85637E+00 1696 0.197E+00 0.740E+00 DAV: 3 -0.131838594738E+04 0.48947E+00 -0.62391E+00 1728 0.952E-01 0.234E+00 DAV: 4 -0.131836099112E+04 0.24956E-01 -0.38346E-01 1600 0.445E-01 0.192E+00 DAV: 5 -0.131834087953E+04 0.20112E-01 -0.38283E-01 1568 0.297E-01 0.244E+00 DAV: 6 -0.131832409878E+04 0.16781E-01 -0.18309E-01 1568 0.205E-01 0.147E+00 DAV: 7 -0.131830957026E+04 0.14529E-01 -0.31857E-02 1664 0.177E-01 0.360E-01 DAV: 8 -0.131830924705E+04 0.32321E-03 -0.75090E-03 1600 0.842E-02 0.466E-01 DAV: 9 -0.131831074525E+04 -0.14982E-02 -0.15316E-02 1568 0.423E-02 0.751E-01 DAV: 10 -0.131830870249E+04 0.20428E-02 -0.24325E-03 1248 0.347E-02 0.294E-01 DAV: 11 -0.131830892572E+04 -0.22323E-03 -0.31945E-03 1120 0.223E-02 0.309E-01 DAV: 12 -0.131830857863E+04 0.34709E-03 -0.35398E-04 1152 0.184E-02 0.798E-02 DAV: 13 -0.131830863552E+04 -0.56891E-04 -0.84535E-05 1088 0.878E-03 11 F= -.13378229E+04 E0= -.13377688E+04 d E =-.832407E+00 curvature: -0.88 expect dE=-0.277E+01 dE for cont linesearch -0.818E-05 trial: gam= 0.97291 g(F)= 0.316E+01 g(S)= 0.000E+00 ort =-0.921E-02 (trialstep = 0.289E+00) search vector abs. value= 0.117E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131874411148E+04 -0.43553E+00 -0.12516E+02 1408 0.148E+01 0.618E+00 DAV: 2 -0.131979149022E+04 -0.10474E+01 -0.14049E+01 1728 0.267E+00 0.610E+00 DAV: 3 -0.131923761908E+04 0.55387E+00 -0.78189E+00 1792 0.115E+00 0.466E+00 DAV: 4 -0.131938301487E+04 -0.14540E+00 -0.72348E+00 1696 0.743E-01 0.465E+00 DAV: 5 -0.131904787056E+04 0.33514E+00 -0.10700E+00 1664 0.546E-01 0.123E+00 DAV: 6 -0.131903392857E+04 0.13942E-01 -0.13031E-01 1664 0.378E-01 0.963E-01 DAV: 7 -0.131902401620E+04 0.99124E-02 -0.63990E-02 1760 0.220E-01 0.563E-01 DAV: 8 -0.131902357992E+04 0.43627E-03 -0.54100E-02 1728 0.160E-01 0.143E+00 DAV: 9 -0.131902509497E+04 -0.15150E-02 -0.10858E-01 1600 0.106E-01 0.123E+00 DAV: 10 -0.131901914963E+04 0.59453E-02 -0.56748E-02 1568 0.109E-01 0.107E+00 DAV: 11 -0.131901830642E+04 0.84320E-03 -0.23385E-03 1440 0.413E-02 0.946E-01 DAV: 12 -0.131901559645E+04 0.27100E-02 -0.18155E-02 1472 0.509E-02 0.277E-01 DAV: 13 -0.131901539791E+04 0.19854E-03 -0.10312E-03 1408 0.277E-02 0.460E-02 DAV: 14 -0.131901543887E+04 -0.40969E-04 -0.50870E-05 1056 0.806E-03 12 F= -.13384682E+04 E0= -.13384215E+04 d E =-.645304E+00 trial-energy change: -0.645304 1 .order -0.646441 -0.911236 -0.381645 step: 0.4979(harm= 0.4979) dis= 0.04912 next Energy= -1338.606814 (dE=-0.784E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131905840071E+04 -0.43003E-01 -0.65036E+01 1408 0.107E+01 0.453E+00 DAV: 2 -0.131973963713E+04 -0.68124E+00 -0.88215E+00 1728 0.193E+00 0.548E+00 DAV: 3 -0.131935527690E+04 0.38436E+00 -0.59053E+00 1760 0.818E-01 0.416E+00 DAV: 4 -0.131941439194E+04 -0.59115E-01 -0.48487E+00 1696 0.661E-01 0.413E+00 DAV: 5 -0.131921244105E+04 0.20195E+00 -0.12275E+00 1696 0.470E-01 0.981E-01 DAV: 6 -0.131922526943E+04 -0.12828E-01 -0.30433E-01 1664 0.288E-01 0.247E+00 DAV: 7 -0.131923241329E+04 -0.71439E-02 -0.77937E-01 1696 0.231E-01 0.131E+00 DAV: 8 -0.131921412415E+04 0.18289E-01 -0.81630E-03 1568 0.112E-01 0.112E+00 DAV: 9 -0.131920122252E+04 0.12902E-01 -0.41097E-02 1760 0.148E-01 0.622E-01 DAV: 10 -0.131920016877E+04 0.10538E-02 -0.39575E-03 1600 0.562E-02 0.355E-01 DAV: 11 -0.131920073629E+04 -0.56753E-03 -0.94039E-04 1248 0.212E-02 0.577E-01 DAV: 12 -0.131919993422E+04 0.80207E-03 -0.27670E-04 1152 0.292E-02 0.537E-01 DAV: 13 -0.131919821823E+04 0.17160E-02 -0.30689E-03 1408 0.394E-02 0.762E-02 DAV: 14 -0.131919836539E+04 -0.14716E-03 -0.42455E-04 1216 0.163E-02 0.130E-01 DAV: 15 -0.131919827814E+04 0.87247E-04 -0.30677E-05 1088 0.865E-03 13 F= -.13386057E+04 E0= -.13385663E+04 d E =-.782848E+00 curvature: -0.93 expect dE=-0.236E+01 dE for cont linesearch -0.603E-05 trial: gam= 0.82850 g(F)= 0.254E+01 g(S)= 0.000E+00 ort =-0.874E-02 (trialstep = 0.331E+00) search vector abs. value= 0.106E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131944945941E+04 -0.25109E+00 -0.16455E+02 1408 0.169E+01 0.643E+00 DAV: 2 -0.132042361801E+04 -0.97416E+00 -0.12829E+01 1728 0.297E+00 0.601E+00 DAV: 3 -0.132010110211E+04 0.32252E+00 -0.89538E+00 1696 0.107E+00 0.577E+00 DAV: 4 -0.132016076672E+04 -0.59665E-01 -0.10127E+01 1632 0.777E-01 0.480E+00 DAV: 5 -0.131983331280E+04 0.32745E+00 -0.72352E-01 1728 0.614E-01 0.156E+00 DAV: 6 -0.131984222449E+04 -0.89117E-02 -0.62041E-01 1728 0.567E-01 0.326E+00 DAV: 7 -0.131985623687E+04 -0.14012E-01 -0.18826E+00 1696 0.435E-01 0.151E+00 DAV: 8 -0.131983273591E+04 0.23501E-01 -0.17124E-02 1600 0.157E-01 0.111E+00 DAV: 9 -0.131981036645E+04 0.22369E-01 -0.17659E-02 1568 0.137E-01 0.742E-01 DAV: 10 -0.131980502588E+04 0.53406E-02 -0.73380E-03 1664 0.701E-02 0.292E-01 DAV: 11 -0.131980477245E+04 0.25343E-03 -0.12529E-03 1472 0.246E-02 0.201E-01 DAV: 12 -0.131980609624E+04 -0.13238E-02 -0.43877E-03 1440 0.549E-02 0.460E-01 DAV: 13 -0.131980447946E+04 0.16168E-02 -0.23469E-03 1536 0.387E-02 0.118E-01 DAV: 14 -0.131980451377E+04 -0.34309E-04 -0.18866E-04 1248 0.160E-02 14 F= -.13391433E+04 E0= -.13391072E+04 d E =-.537595E+00 trial-energy change: -0.537595 1 .order -0.545725 -0.839490 -0.251960 step: 0.4931(harm= 0.4730) dis= 0.04983 next Energy= -1339.203998 (dE=-0.598E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.131980569115E+04 -0.12117E-02 -0.39385E+01 1408 0.828E+00 0.309E+00 DAV: 2 -0.132009928508E+04 -0.29359E+00 -0.35541E+00 1696 0.145E+00 0.498E+00 DAV: 3 -0.131998757571E+04 0.11171E+00 -0.43040E+00 1632 0.507E-01 0.313E+00 DAV: 4 -0.131995012408E+04 0.37452E-01 -0.10592E+00 1664 0.509E-01 0.218E+00 DAV: 5 -0.131990885598E+04 0.41268E-01 -0.49142E-01 1664 0.340E-01 0.103E+00 DAV: 6 -0.131989199507E+04 0.16861E-01 -0.38253E-02 1632 0.224E-01 0.322E-01 DAV: 7 -0.131989085782E+04 0.11373E-02 -0.19171E-02 1824 0.134E-01 0.514E-01 DAV: 8 -0.131988990795E+04 0.94987E-03 -0.65858E-03 1600 0.645E-02 0.200E-01 DAV: 9 -0.131988971342E+04 0.19453E-03 -0.76431E-04 1504 0.243E-02 0.113E-01 DAV: 10 -0.131988975975E+04 -0.46330E-04 -0.27475E-04 1280 0.229E-02 15 F= -.13391954E+04 E0= -.13391580E+04 d E =-.589693E+00 curvature: -0.97 expect dE=-0.214E+01 dE for cont linesearch -0.833E-03 trial: gam= 0.89976 g(F)= 0.221E+01 g(S)= 0.000E+00 ort =-0.954E-01 (trialstep = 0.363E+00) search vector abs. value= 0.106E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132005144024E+04 -0.16173E+00 -0.20309E+02 1408 0.186E+01 0.491E+00 DAV: 2 -0.132077336189E+04 -0.72192E+00 -0.85539E+00 1664 0.307E+00 0.515E+00 DAV: 3 -0.132106537304E+04 -0.29201E+00 -0.10887E+01 1664 0.806E-01 0.615E+00 DAV: 4 -0.132054083196E+04 0.52454E+00 -0.40239E+00 1536 0.689E-01 0.158E+00 DAV: 5 -0.132051560171E+04 0.25230E-01 -0.93732E-02 1696 0.441E-01 0.104E+00 DAV: 6 -0.132050356600E+04 0.12036E-01 -0.70461E-02 1696 0.351E-01 0.575E-01 DAV: 7 -0.132050212379E+04 0.14422E-02 -0.19916E-02 1664 0.175E-01 0.278E-01 DAV: 8 -0.132050182868E+04 0.29510E-03 -0.26205E-03 1632 0.641E-02 0.210E-01 DAV: 9 -0.132050177646E+04 0.52227E-04 -0.10528E-03 1472 0.388E-02 0.123E-01 DAV: 10 -0.132050166256E+04 0.11390E-03 -0.39340E-04 1344 0.268E-02 0.383E-02 DAV: 11 -0.132050170969E+04 -0.47129E-04 -0.11329E-04 1120 0.176E-02 16 F= -.13397394E+04 E0= -.13397033E+04 d E =-.544041E+00 trial-energy change: -0.544041 1 .order -0.544213 -0.770905 -0.317521 step: 0.6167(harm= 0.6167) dis= 0.06871 next Energy= -1339.850798 (dE=-0.655E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132044396359E+04 0.57699E-01 -0.99598E+01 1408 0.130E+01 0.340E+00 DAV: 2 -0.132082190885E+04 -0.37795E+00 -0.44114E+00 1632 0.215E+00 0.472E+00 DAV: 3 -0.132095279427E+04 -0.13089E+00 -0.78296E+00 1632 0.572E-01 0.554E+00 DAV: 4 -0.132067447201E+04 0.27832E+00 -0.31534E+00 1536 0.542E-01 0.984E-01 DAV: 5 -0.132066347145E+04 0.11001E-01 -0.56973E-02 1664 0.297E-01 0.594E-01 DAV: 6 -0.132066010842E+04 0.33630E-02 -0.21767E-02 1696 0.199E-01 0.276E-01 DAV: 7 -0.132065953838E+04 0.57004E-03 -0.50755E-03 1664 0.942E-02 0.154E-01 DAV: 8 -0.132065946301E+04 0.75372E-04 -0.46737E-04 1632 0.306E-02 17 F= -.13398510E+04 E0= -.13398161E+04 d E =-.655564E+00 curvature: -1.54 expect dE=-0.360E+01 dE for cont linesearch -0.200E-04 trial: gam= 0.97296 g(F)= 0.234E+01 g(S)= 0.000E+00 ort =-0.117E-01 (trialstep = 0.355E+00) search vector abs. value= 0.124E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132080990182E+04 -0.15036E+00 -0.22755E+02 1408 0.196E+01 0.670E+00 DAV: 2 -0.132236004672E+04 -0.15501E+01 -0.17588E+01 1600 0.330E+00 0.586E+00 DAV: 3 -0.132158545638E+04 0.77459E+00 -0.10260E+01 1568 0.113E+00 0.561E+00 DAV: 4 -0.132150236771E+04 0.83089E-01 -0.99422E+00 1536 0.721E-01 0.467E+00 DAV: 5 -0.132150501141E+04 -0.26437E-02 -0.84069E+00 1632 0.679E-01 0.521E+00 DAV: 6 -0.132127829373E+04 0.22672E+00 -0.32722E+00 1536 0.420E-01 0.569E-01 DAV: 7 -0.132127608701E+04 0.22067E-02 -0.16167E-02 1664 0.143E-01 0.303E-01 DAV: 8 -0.132127512660E+04 0.96041E-03 -0.21132E-03 1856 0.692E-02 0.208E-01 DAV: 9 -0.132127401555E+04 0.11111E-02 -0.19266E-03 1536 0.724E-02 0.139E-01 DAV: 10 -0.132127373453E+04 0.28101E-03 -0.10617E-03 1600 0.490E-02 0.105E-01 DAV: 11 -0.132127372621E+04 0.83193E-05 -0.14229E-04 1216 0.164E-02 18 F= -.13404025E+04 E0= -.13403683E+04 d E =-.551584E+00 trial-energy change: -0.551584 1 .order -0.543795 -0.826004 -0.261587 step: 0.5023(harm= 0.5195) dis= 0.06340 next Energy= -1340.457365 (dE=-0.606E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132128020537E+04 -0.64708E-02 -0.39174E+01 1408 0.812E+00 0.263E+00 DAV: 2 -0.132143899273E+04 -0.15879E+00 -0.17588E+00 1632 0.132E+00 0.353E+00 DAV: 3 -0.132155646447E+04 -0.11747E+00 -0.52915E+00 1568 0.445E-01 0.498E+00 DAV: 4 -0.132136205387E+04 0.19441E+00 -0.20740E+00 1600 0.329E-01 0.669E-01 DAV: 5 -0.132135799972E+04 0.40542E-02 -0.26283E-02 1664 0.201E-01 0.295E-01 DAV: 6 -0.132135776380E+04 0.23592E-03 -0.33790E-03 1696 0.885E-02 0.230E-01 DAV: 7 -0.132135738212E+04 0.38168E-03 -0.86261E-04 1664 0.406E-02 0.959E-02 DAV: 8 -0.132135731104E+04 0.71075E-04 -0.17352E-04 1184 0.235E-02 19 F= -.13404609E+04 E0= -.13404273E+04 d E =-.609938E+00 curvature: -1.37 expect dE=-0.260E+01 dE for cont linesearch -0.231E-03 trial: gam= 0.78220 g(F)= 0.190E+01 g(S)= 0.000E+00 ort = 0.457E-01 (trialstep = 0.384E+00) search vector abs. value= 0.954E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132144657005E+04 -0.89188E-01 -0.18513E+02 1408 0.177E+01 0.700E+00 DAV: 2 -0.132383637071E+04 -0.23898E+01 -0.34034E+01 1632 0.336E+00 0.679E+00 DAV: 3 -0.132185102763E+04 0.19853E+01 -0.15503E+00 1600 0.121E+00 0.214E+00 DAV: 4 -0.132187120812E+04 -0.20180E-01 -0.32323E-01 1632 0.599E-01 0.236E+00 DAV: 5 -0.132230352003E+04 -0.43231E+00 -0.40961E+00 1600 0.608E-01 0.509E+00 DAV: 6 -0.132183315979E+04 0.47036E+00 -0.23748E+00 1632 0.470E-01 0.504E-01 DAV: 7 -0.132182870946E+04 0.44503E-02 -0.15855E-02 1600 0.143E-01 0.224E-01 DAV: 8 -0.132182831967E+04 0.38980E-03 -0.22168E-03 1760 0.634E-02 0.137E-01 DAV: 9 -0.132182886583E+04 -0.54617E-03 -0.47961E-04 1568 0.364E-02 0.271E-01 DAV: 10 -0.132182821101E+04 0.65482E-03 -0.27952E-04 1184 0.288E-02 0.776E-02 DAV: 11 -0.132182821585E+04 -0.48388E-05 -0.14372E-04 1216 0.158E-02 20 F= -.13408925E+04 E0= -.13408602E+04 d E =-.431569E+00 trial-energy change: -0.431569 1 .order -0.431194 -0.745561 -0.116826 step: 0.4559(harm= 0.4559) dis= 0.04933 next Energy= -1340.902948 (dE=-0.442E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132183269853E+04 -0.44875E-02 -0.63897E+00 1408 0.329E+00 0.113E+00 DAV: 2 -0.132186155229E+04 -0.28854E-01 -0.20424E-01 1568 0.569E-01 0.154E+00 DAV: 3 -0.132186146412E+04 0.88174E-04 -0.24712E-02 1536 0.192E-01 0.971E-01 DAV: 4 -0.132184856818E+04 0.12896E-01 -0.54577E-03 1632 0.114E-01 0.332E-01 DAV: 5 -0.132184646905E+04 0.20991E-02 -0.48566E-03 1568 0.883E-02 0.115E-01 DAV: 6 -0.132184644724E+04 0.21814E-04 -0.68612E-04 1632 0.377E-02 21 F= -.13409034E+04 E0= -.13408712E+04 d E =-.442534E+00 curvature: -1.12 expect dE=-0.143E+01 dE for cont linesearch -0.742E-05 trial: gam= 0.67833 g(F)= 0.127E+01 g(S)= 0.000E+00 ort =-0.794E-02 (trialstep = 0.399E+00) search vector abs. value= 0.565E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132191935578E+04 -0.72887E-01 -0.11602E+02 1408 0.141E+01 0.535E+00 DAV: 2 -0.132344829112E+04 -0.15289E+01 -0.15313E+01 1696 0.264E+00 0.639E+00 DAV: 3 -0.132217667189E+04 0.12716E+01 -0.37246E+00 1632 0.963E-01 0.140E+00 DAV: 4 -0.132215602848E+04 0.20643E-01 -0.96593E-02 1600 0.414E-01 0.889E-01 DAV: 5 -0.132215218057E+04 0.38479E-02 -0.31578E-02 1664 0.236E-01 0.347E-01 DAV: 6 -0.132215133214E+04 0.84844E-03 -0.57487E-03 1760 0.135E-01 0.200E-01 DAV: 7 -0.132215123829E+04 0.93846E-04 -0.17199E-03 1760 0.531E-02 0.122E-01 DAV: 8 -0.132215106495E+04 0.17334E-03 -0.29895E-04 1248 0.336E-02 0.904E-02 DAV: 9 -0.132215105424E+04 0.10713E-04 -0.28556E-04 1280 0.235E-02 22 F= -.13412156E+04 E0= -.13411850E+04 d E =-.312165E+00 trial-energy change: -0.312165 1 .order -0.314163 -0.504572 -0.123754 step: 0.5340(harm= 0.5283) dis= 0.03960 next Energy= -1341.236515 (dE=-0.333E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132213889529E+04 0.12170E-01 -0.13360E+01 1408 0.478E+00 0.166E+00 DAV: 2 -0.132217638075E+04 -0.37485E-01 -0.41233E-01 1632 0.815E-01 0.112E+00 DAV: 3 -0.132221052354E+04 -0.34143E-01 -0.17286E-01 1632 0.242E-01 0.238E+00 DAV: 4 -0.132216731493E+04 0.43209E-01 -0.34412E-01 1760 0.198E-01 0.315E-01 DAV: 5 -0.132216718558E+04 0.12935E-03 -0.82770E-03 1632 0.121E-01 0.271E-01 DAV: 6 -0.132216666948E+04 0.51610E-03 -0.12669E-03 1664 0.534E-02 0.116E-01 DAV: 7 -0.132216656484E+04 0.10464E-03 -0.47492E-04 1536 0.283E-02 0.484E-02 DAV: 8 -0.132216654094E+04 0.23905E-04 -0.57133E-05 1120 0.144E-02 23 F= -.13412333E+04 E0= -.13412021E+04 d E =-.329900E+00 curvature: -1.18 expect dE=-0.152E+01 dE for cont linesearch -0.309E-03 trial: gam= 0.98352 g(F)= 0.130E+01 g(S)= 0.000E+00 ort =-0.385E-01 (trialstep = 0.360E+00) search vector abs. value= 0.668E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132221850585E+04 -0.51941E-01 -0.10472E+02 1408 0.133E+01 0.446E+00 DAV: 2 -0.132329419540E+04 -0.10757E+01 -0.91866E+00 1664 0.242E+00 0.641E+00 DAV: 3 -0.132249743943E+04 0.79676E+00 -0.49577E+00 1600 0.813E-01 0.269E+00 DAV: 4 -0.132248033900E+04 0.17100E-01 -0.81410E-01 1632 0.429E-01 0.268E+00 DAV: 5 -0.132254590923E+04 -0.65570E-01 -0.19477E+00 1696 0.450E-01 0.405E+00 DAV: 6 -0.132244527354E+04 0.10064E+00 -0.14906E+00 1664 0.277E-01 0.290E-01 DAV: 7 -0.132244484079E+04 0.43275E-03 -0.91358E-03 1632 0.115E-01 0.192E-01 DAV: 8 -0.132244461031E+04 0.23048E-03 -0.11681E-03 1728 0.533E-02 0.147E-01 DAV: 9 -0.132244475394E+04 -0.14363E-03 -0.58424E-04 1536 0.392E-02 0.201E-01 DAV: 10 -0.132244434860E+04 0.40534E-03 -0.36729E-04 1504 0.279E-02 0.119E-01 DAV: 11 -0.132244430775E+04 0.40847E-04 -0.57651E-05 1088 0.110E-02 24 F= -.13415306E+04 E0= -.13414996E+04 d E =-.297251E+00 trial-energy change: -0.297251 1 .order -0.295336 -0.452559 -0.138112 step: 0.5102(harm= 0.5179) dis= 0.04297 next Energy= -1341.559563 (dE=-0.326E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132242667205E+04 0.17677E-01 -0.18252E+01 1472 0.557E+00 0.175E+00 DAV: 2 -0.132247372989E+04 -0.47058E-01 -0.57315E-01 1664 0.948E-01 0.824E-01 DAV: 3 -0.132247036539E+04 0.33645E-02 -0.18575E-02 1760 0.194E-01 0.469E-01 DAV: 4 -0.132246933860E+04 0.10268E-02 -0.11148E-02 1632 0.149E-01 0.233E-01 DAV: 5 -0.132246911621E+04 0.22239E-03 -0.21175E-03 1600 0.667E-02 0.110E-01 DAV: 6 -0.132246902916E+04 0.87054E-04 -0.10127E-03 1600 0.439E-02 0.649E-02 DAV: 7 -0.132246902706E+04 0.20904E-05 -0.12307E-04 1248 0.172E-02 25 F= -.13415628E+04 E0= -.13415336E+04 d E =-.329446E+00 curvature: -1.37 expect dE=-0.137E+01 dE for cont linesearch -0.264E-03 trial: gam= 0.67143 g(F)= 0.994E+00 g(S)= 0.000E+00 ort = 0.358E-01 (trialstep = 0.390E+00) search vector abs. value= 0.406E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132252925479E+04 -0.60226E-01 -0.70368E+01 1408 0.109E+01 0.377E+00 DAV: 2 -0.132272346929E+04 -0.19421E+00 -0.22273E+00 1632 0.184E+00 0.167E+00 DAV: 3 -0.132275518053E+04 -0.31711E-01 -0.44069E-01 1664 0.421E-01 0.307E+00 DAV: 4 -0.132271618391E+04 0.38997E-01 -0.12663E+00 1600 0.270E-01 0.150E+00 DAV: 5 -0.132269964788E+04 0.16536E-01 -0.28503E-02 1600 0.247E-01 0.279E-01 DAV: 6 -0.132269956972E+04 0.78165E-04 -0.63248E-03 1696 0.106E-01 0.165E-01 DAV: 7 -0.132269932608E+04 0.24364E-03 -0.16070E-03 1664 0.552E-02 0.979E-02 DAV: 8 -0.132269923596E+04 0.90120E-04 -0.20063E-04 1280 0.257E-02 26 F= -.13418105E+04 E0= -.13417817E+04 d E =-.247709E+00 trial-energy change: -0.247709 1 .order -0.248369 -0.397083 -0.099656 step: 0.5206(harm= 0.5206) dis= 0.03613 next Energy= -1341.827845 (dE=-0.265E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132269138847E+04 0.79376E-02 -0.79070E+00 1472 0.365E+00 0.124E+00 DAV: 2 -0.132271268233E+04 -0.21294E-01 -0.24960E-01 1600 0.616E-01 0.486E-01 DAV: 3 -0.132271116087E+04 0.15215E-02 -0.73386E-03 1792 0.122E-01 0.263E-01 DAV: 4 -0.132271061029E+04 0.55058E-03 -0.41264E-03 1600 0.944E-02 0.997E-02 DAV: 5 -0.132271060071E+04 0.95789E-05 -0.75435E-04 1696 0.413E-02 27 F= -.13418273E+04 E0= -.13417983E+04 d E =-.264501E+00 curvature: -1.04 expect dE=-0.105E+01 dE for cont linesearch -0.458E-05 trial: gam= 1.07013 g(F)= 0.102E+01 g(S)= 0.000E+00 ort = 0.423E-02 (trialstep = 0.298E+00) search vector abs. value= 0.567E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132279581923E+04 -0.85209E-01 -0.56228E+01 1408 0.968E+00 0.331E+00 DAV: 2 -0.132294572647E+04 -0.14991E+00 -0.16938E+00 1600 0.161E+00 0.126E+00 DAV: 3 -0.132293764492E+04 0.80816E-02 -0.46640E-02 1760 0.304E-01 0.702E-01 DAV: 4 -0.132293523474E+04 0.24102E-02 -0.30583E-02 1600 0.250E-01 0.271E-01 DAV: 5 -0.132293507550E+04 0.15924E-03 -0.48042E-03 1632 0.103E-01 0.170E-01 DAV: 6 -0.132293509807E+04 -0.22565E-04 -0.19192E-03 1600 0.518E-02 0.883E-02 DAV: 7 -0.132293505818E+04 0.39890E-04 -0.18173E-04 1280 0.208E-02 28 F= -.13420671E+04 E0= -.13420375E+04 d E =-.239857E+00 trial-energy change: -0.239857 1 .order -0.238534 -0.304055 -0.173013 step: 0.6448(harm= 0.6904) dis= 0.05561 next Energy= -1342.170198 (dE=-0.343E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132283897917E+04 0.96119E-01 -0.76633E+01 1408 0.113E+01 0.395E+00 DAV: 2 -0.132304409192E+04 -0.20511E+00 -0.23111E+00 1568 0.187E+00 0.151E+00 DAV: 3 -0.132303268130E+04 0.11411E-01 -0.63887E-02 1760 0.357E-01 0.847E-01 DAV: 4 -0.132303201066E+04 0.67064E-03 -0.41789E-02 1632 0.288E-01 0.444E-01 DAV: 5 -0.132302883275E+04 0.31779E-02 -0.81655E-03 1568 0.122E-01 0.244E-01 DAV: 6 -0.132302854200E+04 0.29076E-03 -0.34793E-03 1632 0.754E-02 0.101E-01 DAV: 7 -0.132302851827E+04 0.23730E-04 -0.43385E-04 1568 0.289E-02 29 F= -.13421766E+04 E0= -.13421468E+04 d E =-.349285E+00 curvature: -1.89 expect dE=-0.193E+01 dE for cont linesearch -0.664E-03 trial: gam= 0.92704 g(F)= 0.102E+01 g(S)= 0.000E+00 ort = 0.446E-01 (trialstep = 0.348E+00) search vector abs. value= 0.598E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132307938562E+04 -0.50844E-01 -0.78188E+01 1408 0.115E+01 0.356E+00 DAV: 2 -0.132328632872E+04 -0.20694E+00 -0.23621E+00 1600 0.193E+00 0.143E+00 DAV: 3 -0.132327631110E+04 0.10018E-01 -0.64556E-02 1728 0.361E-01 0.820E-01 DAV: 4 -0.132327928509E+04 -0.29740E-02 -0.30017E-02 1568 0.258E-01 0.126E+00 DAV: 5 -0.132327408855E+04 0.51965E-02 -0.17896E-02 1600 0.170E-01 0.409E-01 DAV: 6 -0.132327147914E+04 0.26094E-02 -0.35573E-03 1664 0.917E-02 0.243E-01 DAV: 7 -0.132327019284E+04 0.12863E-02 -0.16278E-03 1632 0.590E-02 0.154E-01 DAV: 8 -0.132326964731E+04 0.54553E-03 -0.32790E-04 1408 0.300E-02 0.988E-02 DAV: 9 -0.132326934754E+04 0.29977E-03 -0.12472E-04 1216 0.247E-02 0.229E-02 DAV: 10 -0.132326939797E+04 -0.50434E-04 -0.86451E-05 1120 0.168E-02 30 F= -.13424330E+04 E0= -.13424024E+04 d E =-.256480E+00 trial-energy change: -0.256480 1 .order -0.257017 -0.370293 -0.143742 step: 0.5690(harm= 0.5690) dis= 0.05128 next Energy= -1342.479185 (dE=-0.303E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132322946366E+04 0.39884E-01 -0.31422E+01 1408 0.729E+00 0.228E+00 DAV: 2 -0.132331300676E+04 -0.83543E-01 -0.94574E-01 1600 0.122E+00 0.975E-01 DAV: 3 -0.132331530592E+04 -0.22992E-02 -0.35594E-02 1728 0.254E-01 0.811E-01 DAV: 4 -0.132330686320E+04 0.84427E-02 -0.14005E-02 1536 0.152E-01 0.510E-01 DAV: 5 -0.132330530409E+04 0.15591E-02 -0.92259E-03 1568 0.132E-01 0.161E-01 DAV: 6 -0.132330495673E+04 0.34736E-03 -0.14854E-03 1664 0.628E-02 0.759E-02 DAV: 7 -0.132330497266E+04 -0.15926E-04 -0.57980E-04 1408 0.331E-02 31 F= -.13424774E+04 E0= -.13424467E+04 d E =-.300803E+00 curvature: -1.60 expect dE=-0.157E+01 dE for cont linesearch -0.597E-05 trial: gam= 1.06329 g(F)= 0.983E+00 g(S)= 0.000E+00 ort =-0.472E-02 (trialstep = 0.303E+00) search vector abs. value= 0.773E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132331286335E+04 -0.79066E-02 -0.75743E+01 1408 0.113E+01 0.317E+00 DAV: 2 -0.132350474045E+04 -0.19188E+00 -0.22263E+00 1600 0.187E+00 0.135E+00 DAV: 3 -0.132349540687E+04 0.93336E-02 -0.59324E-02 1792 0.349E-01 0.813E-01 DAV: 4 -0.132349467245E+04 0.73442E-03 -0.30535E-02 1600 0.245E-01 0.830E-01 DAV: 5 -0.132349267480E+04 0.19977E-02 -0.12590E-02 1568 0.154E-01 0.352E-01 DAV: 6 -0.132349076782E+04 0.19070E-02 -0.32045E-03 1760 0.856E-02 0.181E-01 DAV: 7 -0.132349018907E+04 0.57876E-03 -0.13218E-03 1632 0.455E-02 0.928E-02 DAV: 8 -0.132348997266E+04 0.21640E-03 -0.20025E-04 1312 0.193E-02 0.418E-02 DAV: 9 -0.132348996892E+04 0.37370E-05 -0.60531E-05 1088 0.137E-02 32 F= -.13426811E+04 E0= -.13426513E+04 d E =-.203739E+00 trial-energy change: -0.203739 1 .order -0.202579 -0.296746 -0.108412 step: 0.4685(harm= 0.4779) dis= 0.04814 next Energy= -1342.710814 (dE=-0.233E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132345895166E+04 0.31021E-01 -0.22434E+01 1408 0.616E+00 0.173E+00 DAV: 2 -0.132351570912E+04 -0.56757E-01 -0.65757E-01 1600 0.102E+00 0.732E-01 DAV: 3 -0.132351253797E+04 0.31711E-02 -0.17045E-02 1792 0.188E-01 0.421E-01 DAV: 4 -0.132351153489E+04 0.10031E-02 -0.10373E-02 1600 0.148E-01 0.204E-01 DAV: 5 -0.132351139126E+04 0.14364E-03 -0.18534E-03 1568 0.645E-02 0.110E-01 DAV: 6 -0.132351128872E+04 0.10254E-03 -0.83658E-04 1536 0.396E-02 0.498E-02 DAV: 7 -0.132351131917E+04 -0.30448E-04 -0.10428E-04 1152 0.144E-02 33 F= -.13427116E+04 E0= -.13426824E+04 d E =-.234265E+00 curvature: -1.88 expect dE=-0.133E+01 dE for cont linesearch -0.235E-04 trial: gam= 0.64133 g(F)= 0.708E+00 g(S)= 0.000E+00 ort = 0.982E-02 (trialstep = 0.336E+00) search vector abs. value= 0.390E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132355768794E+04 -0.46399E-01 -0.49196E+01 1408 0.920E+00 0.322E+00 DAV: 2 -0.132368178565E+04 -0.12410E+00 -0.14463E+00 1600 0.151E+00 0.120E+00 DAV: 3 -0.132367390841E+04 0.78772E-02 -0.47104E-02 1696 0.313E-01 0.755E-01 DAV: 4 -0.132367417020E+04 -0.26179E-03 -0.21468E-02 1536 0.200E-01 0.757E-01 DAV: 5 -0.132367044068E+04 0.37295E-02 -0.12947E-02 1536 0.159E-01 0.286E-01 DAV: 6 -0.132366934957E+04 0.10911E-02 -0.27274E-03 1600 0.805E-02 0.130E-01 DAV: 7 -0.132366920002E+04 0.14955E-03 -0.12456E-03 1600 0.457E-02 0.691E-02 DAV: 8 -0.132366916038E+04 0.39647E-04 -0.14100E-04 1184 0.202E-02 34 F= -.13428790E+04 E0= -.13428503E+04 d E =-.167399E+00 trial-energy change: -0.167399 1 .order -0.167816 -0.240189 -0.095443 step: 0.5648(harm= 0.5581) dis= 0.04007 next Energy= -1342.911311 (dE=-0.200E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132364524837E+04 0.23952E-01 -0.22680E+01 1408 0.625E+00 0.212E+00 DAV: 2 -0.132370201658E+04 -0.56768E-01 -0.66308E-01 1600 0.102E+00 0.802E-01 DAV: 3 -0.132369769319E+04 0.43234E-02 -0.20544E-02 1728 0.208E-01 0.473E-01 DAV: 4 -0.132369645785E+04 0.12353E-02 -0.11259E-02 1600 0.154E-01 0.213E-01 DAV: 5 -0.132369621433E+04 0.24352E-03 -0.21325E-03 1600 0.662E-02 0.109E-01 DAV: 6 -0.132369617470E+04 0.39624E-04 -0.85923E-04 1536 0.405E-02 35 F= -.13429118E+04 E0= -.13428829E+04 d E =-.200157E+00 curvature: -1.52 expect dE=-0.103E+01 dE for cont linesearch -0.877E-05 trial: gam= 0.96671 g(F)= 0.678E+00 g(S)= 0.000E+00 ort = 0.474E-02 (trialstep = 0.344E+00) search vector abs. value= 0.433E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132372157215E+04 -0.25358E-01 -0.53214E+01 1408 0.952E+00 0.346E+00 DAV: 2 -0.132405301692E+04 -0.33144E+00 -0.30421E+00 1600 0.161E+00 0.527E+00 DAV: 3 -0.132411280860E+04 -0.59792E-01 -0.97304E+00 1568 0.598E-01 0.520E+00 DAV: 4 -0.132384084056E+04 0.27197E+00 -0.18381E+00 1600 0.349E-01 0.717E-01 DAV: 5 -0.132383857152E+04 0.22690E-02 -0.31396E-02 1632 0.224E-01 0.372E-01 DAV: 6 -0.132383814686E+04 0.42466E-03 -0.47820E-03 1728 0.110E-01 0.161E-01 DAV: 7 -0.132383800822E+04 0.13863E-03 -0.90555E-04 1664 0.423E-02 0.943E-02 DAV: 8 -0.132383792535E+04 0.82872E-04 -0.14568E-04 1216 0.210E-02 36 F= -.13430592E+04 E0= -.13430303E+04 d E =-.147377E+00 trial-energy change: -0.147377 1 .order -0.146670 -0.234661 -0.058679 step: 0.4552(harm= 0.4587) dis= 0.03299 next Energy= -1343.068674 (dE=-0.157E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132383408645E+04 0.39218E-02 -0.55604E+00 1408 0.308E+00 0.109E+00 DAV: 2 -0.132384839501E+04 -0.14309E-01 -0.16540E-01 1600 0.507E-01 0.396E-01 DAV: 3 -0.132384718849E+04 0.12065E-02 -0.56013E-03 1632 0.107E-01 0.238E-01 DAV: 4 -0.132384711369E+04 0.74793E-04 -0.24921E-03 1600 0.685E-02 0.162E-01 DAV: 5 -0.132384667643E+04 0.43726E-03 -0.10000E-03 1504 0.433E-02 0.657E-02 DAV: 6 -0.132384667882E+04 -0.23893E-05 -0.28838E-04 1280 0.254E-02 37 F= -.13430695E+04 E0= -.13430399E+04 d E =-.157736E+00 curvature: -1.46 expect dE=-0.661E+00 dE for cont linesearch -0.992E-04 trial: gam= 0.66069 g(F)= 0.455E+00 g(S)= 0.000E+00 ort = 0.172E-01 (trialstep = 0.366E+00) search vector abs. value= 0.237E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132389038227E+04 -0.43706E-01 -0.29221E+01 1408 0.692E+00 0.257E+00 DAV: 2 -0.132405200342E+04 -0.16162E+00 -0.15546E+00 1600 0.119E+00 0.405E+00 DAV: 3 -0.132408508588E+04 -0.33082E-01 -0.47554E+00 1568 0.424E-01 0.435E+00 DAV: 4 -0.132395528193E+04 0.12980E+00 -0.16625E+00 1664 0.267E-01 0.585E-01 DAV: 5 -0.132395440294E+04 0.87900E-03 -0.16393E-02 1664 0.157E-01 0.311E-01 DAV: 6 -0.132395400102E+04 0.40192E-03 -0.26568E-03 1792 0.818E-02 0.194E-01 DAV: 7 -0.132395368368E+04 0.31734E-03 -0.50195E-04 1600 0.292E-02 0.145E-01 DAV: 8 -0.132395333888E+04 0.34481E-03 -0.11029E-04 1184 0.173E-02 0.109E-01 DAV: 9 -0.132395306951E+04 0.26936E-03 -0.78160E-05 1216 0.153E-02 0.698E-02 DAV: 10 -0.132395295412E+04 0.11540E-03 -0.41078E-05 1120 0.125E-02 0.367E-02 DAV: 11 -0.132395292777E+04 0.26341E-04 -0.17474E-05 1056 0.978E-03 38 F= -.13431772E+04 E0= -.13431473E+04 d E =-.107682E+00 trial-energy change: -0.107682 1 .order -0.107036 -0.170626 -0.043446 step: 0.4865(harm= 0.4913) dis= 0.02427 next Energy= -1343.184365 (dE=-0.115E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132395329885E+04 -0.34473E-03 -0.31470E+00 1408 0.227E+00 0.823E-01 DAV: 2 -0.132396244917E+04 -0.91503E-02 -0.97347E-02 1568 0.386E-01 0.426E-01 DAV: 3 -0.132396111909E+04 0.13301E-02 -0.59348E-03 1536 0.101E-01 0.323E-01 DAV: 4 -0.132396095836E+04 0.16072E-03 -0.21717E-03 1568 0.606E-02 0.212E-01 DAV: 5 -0.132396011567E+04 0.84269E-03 -0.11355E-03 1472 0.462E-02 0.681E-02 DAV: 6 -0.132396006845E+04 0.47223E-04 -0.31297E-04 1280 0.251E-02 39 F= -.13431847E+04 E0= -.13431543E+04 d E =-.115141E+00 curvature: -1.25 expect dE=-0.512E+00 dE for cont linesearch -0.688E-05 trial: gam= 0.91158 g(F)= 0.411E+00 g(S)= 0.000E+00 ort = 0.361E-02 (trialstep = 0.387E+00) search vector abs. value= 0.239E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132400632235E+04 -0.46207E-01 -0.33954E+01 1408 0.744E+00 0.243E+00 DAV: 2 -0.132421500205E+04 -0.20868E+00 -0.18844E+00 1568 0.124E+00 0.460E+00 DAV: 3 -0.132417265872E+04 0.42343E-01 -0.50837E+00 1568 0.427E-01 0.385E+00 DAV: 4 -0.132407800176E+04 0.94657E-01 -0.12676E+00 1600 0.248E-01 0.600E-01 DAV: 5 -0.132407615928E+04 0.18425E-02 -0.18619E-02 1664 0.171E-01 0.307E-01 DAV: 6 -0.132407575615E+04 0.40313E-03 -0.27789E-03 1728 0.777E-02 0.194E-01 DAV: 7 -0.132407544380E+04 0.31235E-03 -0.48054E-04 1600 0.300E-02 0.130E-01 DAV: 8 -0.132407518751E+04 0.25630E-03 -0.95013E-05 1120 0.172E-02 0.835E-02 DAV: 9 -0.132407505627E+04 0.13124E-03 -0.71900E-05 1120 0.144E-02 0.261E-02 DAV: 10 -0.132407505799E+04 -0.17191E-05 -0.25250E-05 1024 0.833E-03 40 F= -.13432958E+04 E0= -.13432651E+04 d E =-.111089E+00 trial-energy change: -0.111089 1 .order -0.111532 -0.160489 -0.062576 step: 0.6469(harm= 0.6351) dis= 0.02927 next Energy= -1343.316571 (dE=-0.132E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132406763580E+04 0.74205E-02 -0.15197E+01 1408 0.498E+00 0.162E+00 DAV: 2 -0.132413316445E+04 -0.65529E-01 -0.43347E-01 1568 0.822E-01 0.213E+00 DAV: 3 -0.132414927067E+04 -0.16106E-01 -0.55099E-01 1536 0.277E-01 0.288E+00 DAV: 4 -0.132410115952E+04 0.48111E-01 -0.78963E-01 1600 0.183E-01 0.461E-01 DAV: 5 -0.132409951570E+04 0.16438E-02 -0.95928E-03 1536 0.123E-01 0.255E-01 DAV: 6 -0.132409889802E+04 0.61768E-03 -0.13727E-03 1664 0.528E-02 0.174E-01 DAV: 7 -0.132409852306E+04 0.37496E-03 -0.33646E-04 1376 0.243E-02 0.105E-01 DAV: 8 -0.132409835938E+04 0.16368E-03 -0.62796E-05 1120 0.142E-02 0.564E-02 DAV: 9 -0.132409831685E+04 0.42535E-04 -0.36573E-05 1024 0.115E-02 41 F= -.13433161E+04 E0= -.13432850E+04 d E =-.131461E+00 curvature: -1.82 expect dE=-0.869E+00 dE for cont linesearch -0.209E-04 trial: gam= 1.14877 g(F)= 0.476E+00 g(S)= 0.000E+00 ort =-0.523E-02 (trialstep = 0.290E+00) search vector abs. value= 0.361E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132413640536E+04 -0.38046E-01 -0.28383E+01 1408 0.673E+00 0.239E+00 DAV: 2 -0.132430342194E+04 -0.16702E+00 -0.14650E+00 1568 0.111E+00 0.403E+00 DAV: 3 -0.132432572620E+04 -0.22304E-01 -0.47105E+00 1600 0.393E-01 0.427E+00 DAV: 4 -0.132419835606E+04 0.12737E+00 -0.13164E+00 1600 0.231E-01 0.518E-01 DAV: 5 -0.132419606662E+04 0.22894E-02 -0.12939E-02 1536 0.147E-01 0.265E-01 DAV: 6 -0.132419556030E+04 0.50632E-03 -0.22965E-03 1696 0.776E-02 0.105E-01 DAV: 7 -0.132419549907E+04 0.61226E-04 -0.43026E-04 1664 0.311E-02 42 F= -.13434117E+04 E0= -.13433797E+04 d E =-.955792E-01 trial-energy change: -0.095579 1 .order -0.095950 -0.136478 -0.055423 step: 0.4885(harm= 0.4885) dis= 0.02423 next Energy= -1343.431030 (dE=-0.115E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132418729191E+04 0.82684E-02 -0.13274E+01 1408 0.460E+00 0.163E+00 DAV: 2 -0.132425490074E+04 -0.67609E-01 -0.38976E-01 1600 0.764E-01 0.215E+00 DAV: 3 -0.132427533588E+04 -0.20435E-01 -0.71993E-01 1536 0.276E-01 0.315E+00 DAV: 4 -0.132421875270E+04 0.56583E-01 -0.93916E-01 1568 0.177E-01 0.472E-01 DAV: 5 -0.132421568198E+04 0.30707E-02 -0.65235E-03 1568 0.109E-01 0.270E-01 DAV: 6 -0.132421474218E+04 0.93980E-03 -0.13199E-03 1664 0.595E-02 0.842E-02 DAV: 7 -0.132421469904E+04 0.43140E-04 -0.28764E-04 1440 0.258E-02 43 F= -.13434295E+04 E0= -.13433968E+04 d E =-.113398E+00 curvature: -1.88 expect dE=-0.816E+00 dE for cont linesearch -0.442E-04 trial: gam= 0.90872 g(F)= 0.435E+00 g(S)= 0.000E+00 ort =-0.923E-02 (trialstep = 0.330E+00) search vector abs. value= 0.340E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132424137323E+04 -0.26631E-01 -0.36431E+01 1408 0.761E+00 0.265E+00 DAV: 2 -0.132456581543E+04 -0.32444E+00 -0.25861E+00 1568 0.127E+00 0.546E+00 DAV: 3 -0.132442437313E+04 0.14144E+00 -0.66896E+00 1600 0.468E-01 0.399E+00 DAV: 4 -0.132431957098E+04 0.10480E+00 -0.12165E+00 1600 0.238E-01 0.691E-01 DAV: 5 -0.132431506979E+04 0.45012E-02 -0.15021E-02 1568 0.166E-01 0.324E-01 DAV: 6 -0.132431500767E+04 0.62113E-04 -0.37645E-03 1696 0.956E-02 0.178E-01 DAV: 7 -0.132431485119E+04 0.15649E-03 -0.74082E-04 1632 0.374E-02 0.754E-02 DAV: 8 -0.132431482573E+04 0.25454E-04 -0.79305E-05 1088 0.141E-02 44 F= -.13435284E+04 E0= -.13434948E+04 d E =-.988326E-01 trial-energy change: -0.098833 1 .order -0.099477 -0.140664 -0.058290 step: 0.5844(harm= 0.5632) dis= 0.02995 next Energy= -1343.550561 (dE=-0.121E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132429255656E+04 0.22295E-01 -0.21711E+01 1408 0.588E+00 0.203E+00 DAV: 2 -0.132445296390E+04 -0.16041E+00 -0.12586E+00 1600 0.976E-01 0.412E+00 DAV: 3 -0.132440679761E+04 0.46166E-01 -0.36412E+00 1600 0.348E-01 0.334E+00 DAV: 4 -0.132433974213E+04 0.67055E-01 -0.85208E-01 1600 0.187E-01 0.577E-01 DAV: 5 -0.132433645962E+04 0.32825E-02 -0.90860E-03 1600 0.129E-01 0.238E-01 DAV: 6 -0.132433653241E+04 -0.72796E-04 -0.22614E-03 1696 0.739E-02 0.158E-01 DAV: 7 -0.132433638854E+04 0.14388E-03 -0.43328E-04 1632 0.286E-02 0.575E-02 DAV: 8 -0.132433637526E+04 0.13274E-04 -0.44398E-05 1088 0.110E-02 45 F= -.13435485E+04 E0= -.13435144E+04 d E =-.118960E+00 curvature: -2.23 expect dE=-0.938E+00 dE for cont linesearch -0.120E-03 trial: gam= 0.96008 g(F)= 0.421E+00 g(S)= 0.000E+00 ort =-0.135E-01 (trialstep = 0.367E+00) search vector abs. value= 0.353E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132434034041E+04 -0.39519E-02 -0.45490E+01 1408 0.849E+00 0.284E+00 DAV: 2 -0.132474293711E+04 -0.40260E+00 -0.31610E+00 1600 0.143E+00 0.578E+00 DAV: 3 -0.132455715058E+04 0.18579E+00 -0.72656E+00 1568 0.503E-01 0.403E+00 DAV: 4 -0.132444321837E+04 0.11393E+00 -0.13214E+00 1600 0.259E-01 0.888E-01 DAV: 5 -0.132443538808E+04 0.78303E-02 -0.21047E-02 1600 0.197E-01 0.355E-01 DAV: 6 -0.132443546375E+04 -0.75671E-04 -0.52131E-03 1664 0.109E-01 0.259E-01 DAV: 7 -0.132443500570E+04 0.45805E-03 -0.90379E-04 1664 0.415E-02 0.661E-02 DAV: 8 -0.132443501304E+04 -0.73366E-05 -0.16121E-04 1216 0.182E-02 46 F= -.13436415E+04 E0= -.13436069E+04 d E =-.930165E-01 trial-energy change: -0.093016 1 .order -0.094185 -0.149706 -0.038663 step: 0.5067(harm= 0.4945) dis= 0.02817 next Energy= -1343.648815 (dE=-0.100E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132442957404E+04 0.54317E-02 -0.66182E+00 1408 0.324E+00 0.106E+00 DAV: 2 -0.132446500618E+04 -0.35432E-01 -0.19596E-01 1600 0.540E-01 0.114E+00 DAV: 3 -0.132446308633E+04 0.19198E-02 -0.22006E-01 1600 0.180E-01 0.179E+00 DAV: 4 -0.132444857727E+04 0.14509E-01 -0.29965E-01 1600 0.118E-01 0.591E-01 DAV: 5 -0.132444372879E+04 0.48485E-02 -0.45875E-03 1504 0.104E-01 0.234E-01 DAV: 6 -0.132444360139E+04 0.12740E-03 -0.10911E-03 1664 0.432E-02 0.153E-01 DAV: 7 -0.132444346011E+04 0.14128E-03 -0.20978E-04 1216 0.202E-02 0.317E-02 DAV: 8 -0.132444349953E+04 -0.39421E-04 -0.39591E-05 1056 0.103E-02 47 F= -.13436476E+04 E0= -.13436128E+04 d E =-.990949E-01 curvature: -2.12 expect dE=-0.917E+00 dE for cont linesearch -0.187E-03 trial: gam= 1.01577 g(F)= 0.433E+00 g(S)= 0.000E+00 ort =-0.177E-01 (trialstep = 0.345E+00) search vector abs. value= 0.404E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132446885934E+04 -0.25399E-01 -0.42751E+01 1408 0.820E+00 0.252E+00 DAV: 2 -0.132489462728E+04 -0.42577E+00 -0.32414E+00 1600 0.140E+00 0.593E+00 DAV: 3 -0.132462702512E+04 0.26760E+00 -0.59669E+00 1568 0.481E-01 0.318E+00 DAV: 4 -0.132456894164E+04 0.58083E-01 -0.10193E+00 1600 0.242E-01 0.927E-01 DAV: 5 -0.132456019220E+04 0.87494E-02 -0.17798E-02 1568 0.183E-01 0.338E-01 DAV: 6 -0.132456022993E+04 -0.37726E-04 -0.39660E-03 1664 0.959E-02 0.230E-01 DAV: 7 -0.132455993859E+04 0.29134E-03 -0.74718E-04 1568 0.370E-02 0.535E-02 DAV: 8 -0.132455993796E+04 0.63278E-06 -0.73302E-05 1120 0.151E-02 48 F= -.13437531E+04 E0= -.13437176E+04 d E =-.105561E+00 trial-energy change: -0.105561 1 .order -0.105017 -0.143088 -0.066947 step: 0.6265(harm= 0.6484) dis= 0.03901 next Energy= -1343.780748 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132453759165E+04 0.22347E-01 -0.28459E+01 1408 0.670E+00 0.204E+00 DAV: 2 -0.132480903853E+04 -0.27145E+00 -0.20443E+00 1600 0.115E+00 0.534E+00 DAV: 3 -0.132464240157E+04 0.16664E+00 -0.44639E+00 1568 0.391E-01 0.264E+00 DAV: 4 -0.132460306998E+04 0.39332E-01 -0.61386E-01 1600 0.192E-01 0.789E-01 DAV: 5 -0.132459795091E+04 0.51191E-02 -0.11845E-02 1568 0.151E-01 0.228E-01 DAV: 6 -0.132459810375E+04 -0.15284E-03 -0.25100E-03 1696 0.766E-02 0.159E-01 DAV: 7 -0.132459797729E+04 0.12646E-03 -0.46331E-04 1696 0.300E-02 0.470E-02 DAV: 8 -0.132459797595E+04 0.13481E-05 -0.44379E-05 1088 0.126E-02 49 F= -.13437814E+04 E0= -.13437455E+04 d E =-.133799E+00 curvature: -3.14 expect dE=-0.147E+01 dE for cont linesearch -0.327E-04 trial: gam= 1.04395 g(F)= 0.468E+00 g(S)= 0.000E+00 ort = 0.648E-02 (trialstep = 0.332E+00) search vector abs. value= 0.488E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132461070161E+04 -0.12724E-01 -0.49634E+01 1408 0.898E+00 0.329E+00 DAV: 2 -0.132534002079E+04 -0.72932E+00 -0.61204E+00 1568 0.161E+00 0.632E+00 DAV: 3 -0.132479985631E+04 0.54016E+00 -0.69540E+00 1568 0.620E-01 0.349E+00 DAV: 4 -0.132473594817E+04 0.63908E-01 -0.17003E+00 1600 0.305E-01 0.123E+00 DAV: 5 -0.132471325201E+04 0.22696E-01 -0.24472E-02 1568 0.211E-01 0.300E-01 DAV: 6 -0.132471415470E+04 -0.90269E-03 -0.51031E-03 1600 0.997E-02 0.413E-01 DAV: 7 -0.132471328228E+04 0.87242E-03 -0.13175E-03 1536 0.482E-02 0.126E-01 DAV: 8 -0.132471328399E+04 -0.17137E-05 -0.18760E-04 1216 0.233E-02 50 F= -.13438801E+04 E0= -.13438434E+04 d E =-.987481E-01 trial-energy change: -0.098748 1 .order -0.100237 -0.157620 -0.042854 step: 0.4713(harm= 0.4559) dis= 0.03228 next Energy= -1343.889016 (dE=-0.108E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132470863355E+04 0.46487E-02 -0.87519E+00 1408 0.378E+00 0.132E+00 DAV: 2 -0.132476402003E+04 -0.55386E-01 -0.26331E-01 1632 0.644E-01 0.166E+00 DAV: 3 -0.132476937624E+04 -0.53562E-02 -0.60992E-01 1536 0.227E-01 0.259E+00 DAV: 4 -0.132473458915E+04 0.34787E-01 -0.70674E-01 1568 0.151E-01 0.763E-01 DAV: 5 -0.132472786845E+04 0.67207E-02 -0.56920E-03 1536 0.104E-01 0.209E-01 DAV: 6 -0.132472776097E+04 0.10748E-03 -0.97616E-04 1632 0.434E-02 0.126E-01 DAV: 7 -0.132472769021E+04 0.70760E-04 -0.25632E-04 1312 0.225E-02 51 F= -.13438871E+04 E0= -.13438508E+04 d E =-.105701E+00 curvature: -2.31 expect dE=-0.781E+00 dE for cont linesearch -0.249E-03 trial: gam= 0.75038 g(F)= 0.339E+00 g(S)= 0.000E+00 ort =-0.230E-01 (trialstep = 0.360E+00) search vector abs. value= 0.305E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132474646642E+04 -0.18705E-01 -0.35252E+01 1408 0.765E+00 0.261E+00 DAV: 2 -0.132532219561E+04 -0.57573E+00 -0.46307E+00 1600 0.133E+00 0.625E+00 DAV: 3 -0.132486355742E+04 0.45864E+00 -0.57012E+00 1568 0.521E-01 0.273E+00 DAV: 4 -0.132482839557E+04 0.35162E-01 -0.83478E-01 1536 0.225E-01 0.997E-01 DAV: 5 -0.132481782206E+04 0.10574E-01 -0.14380E-02 1568 0.176E-01 0.483E-01 DAV: 6 -0.132481701880E+04 0.80326E-03 -0.36232E-03 1760 0.857E-02 0.217E-01 DAV: 7 -0.132481678958E+04 0.22922E-03 -0.62863E-04 1696 0.342E-02 0.955E-02 DAV: 8 -0.132481679841E+04 -0.88313E-05 -0.66283E-05 1088 0.162E-02 52 F= -.13439669E+04 E0= -.13439299E+04 d E =-.797861E-01 trial-energy change: -0.079786 1 .order -0.080325 -0.115596 -0.045054 step: 0.6089(harm= 0.5896) dis= 0.03276 next Energy= -1343.982290 (dE=-0.952E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132480269421E+04 0.14095E-01 -0.16913E+01 1408 0.530E+00 0.180E+00 DAV: 2 -0.132501594828E+04 -0.21325E+00 -0.14167E+00 1600 0.908E-01 0.495E+00 DAV: 3 -0.132487047762E+04 0.14547E+00 -0.36116E+00 1568 0.342E-01 0.231E+00 DAV: 4 -0.132484011376E+04 0.30364E-01 -0.41246E-01 1632 0.155E-01 0.618E-01 DAV: 5 -0.132483758116E+04 0.25326E-02 -0.64134E-03 1568 0.115E-01 0.303E-01 DAV: 6 -0.132483724294E+04 0.33822E-03 -0.15130E-03 1664 0.582E-02 0.128E-01 DAV: 7 -0.132483718127E+04 0.61666E-04 -0.27464E-04 1376 0.235E-02 53 F= -.13439800E+04 E0= -.13439429E+04 d E =-.929046E-01 curvature: -2.78 expect dE=-0.127E+01 dE for cont linesearch -0.353E-03 trial: gam= 1.29576 g(F)= 0.455E+00 g(S)= 0.000E+00 ort =-0.197E-01 (trialstep = 0.226E+00) search vector abs. value= 0.553E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132487263993E+04 -0.35397E-01 -0.24247E+01 1408 0.634E+00 0.190E+00 DAV: 2 -0.132530305644E+04 -0.43042E+00 -0.33421E+00 1600 0.110E+00 0.616E+00 DAV: 3 -0.132493636956E+04 0.36669E+00 -0.42067E+00 1568 0.416E-01 0.163E+00 DAV: 4 -0.132492388866E+04 0.12481E-01 -0.22520E-01 1600 0.159E-01 0.725E-01 DAV: 5 -0.132492348486E+04 0.40380E-03 -0.27239E-02 1600 0.145E-01 0.777E-01 DAV: 6 -0.132492018056E+04 0.33043E-02 -0.13941E-02 1664 0.738E-02 0.854E-02 DAV: 7 -0.132492018438E+04 -0.38282E-05 -0.49844E-04 1632 0.330E-02 54 F= -.13440567E+04 E0= -.13440192E+04 d E =-.767246E-01 trial-energy change: -0.076725 1 .order -0.077750 -0.097070 -0.058430 step: 0.5682(harm= 0.5682) dis= 0.04022 next Energy= -1344.101917 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132486569094E+04 0.54490E-01 -0.55421E+01 1408 0.957E+00 0.289E+00 DAV: 2 -0.132577895394E+04 -0.91326E+00 -0.86417E+00 1568 0.166E+00 0.661E+00 DAV: 3 -0.132500261712E+04 0.77634E+00 -0.49392E+00 1568 0.618E-01 0.213E+00 DAV: 4 -0.132499241173E+04 0.10205E-01 -0.62105E-01 1600 0.238E-01 0.129E+00 DAV: 5 -0.132500078479E+04 -0.83731E-02 -0.45866E-01 1600 0.256E-01 0.212E+00 DAV: 6 -0.132497819864E+04 0.22586E-01 -0.41566E-01 1632 0.140E-01 0.664E-01 DAV: 7 -0.132497451101E+04 0.36876E-02 -0.19514E-03 1568 0.731E-02 0.209E-01 DAV: 8 -0.132497425473E+04 0.25628E-03 -0.40443E-04 1600 0.268E-02 0.434E-02 DAV: 9 -0.132497428193E+04 -0.27195E-04 -0.10563E-04 1120 0.177E-02 55 F= -.13440995E+04 E0= -.13440621E+04 d E =-.119502E+00 curvature: -3.66 expect dE=-0.157E+01 dE for cont linesearch -0.651E-05 trial: gam= 0.86875 g(F)= 0.429E+00 g(S)= 0.000E+00 ort =-0.314E-02 (trialstep = 0.295E+00) search vector abs. value= 0.460E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132500851453E+04 -0.34260E-01 -0.35843E+01 1408 0.775E+00 0.242E+00 DAV: 2 -0.132561533550E+04 -0.60682E+00 -0.52448E+00 1568 0.133E+00 0.648E+00 DAV: 3 -0.132510685558E+04 0.50848E+00 -0.49023E+00 1600 0.492E-01 0.207E+00 DAV: 4 -0.132508999585E+04 0.16860E-01 -0.53818E-01 1600 0.213E-01 0.112E+00 DAV: 5 -0.132508342715E+04 0.65687E-02 -0.11216E-01 1568 0.179E-01 0.920E-01 DAV: 6 -0.132507883264E+04 0.45945E-02 -0.50497E-02 1664 0.877E-02 0.152E-01 DAV: 7 -0.132507881100E+04 0.21641E-04 -0.71048E-04 1600 0.390E-02 56 F= -.13441912E+04 E0= -.13441531E+04 d E =-.917102E-01 trial-energy change: -0.091710 1 .order -0.092455 -0.125561 -0.059348 step: 0.6007(harm= 0.5586) dis= 0.03654 next Energy= -1344.221205 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132503839076E+04 0.40442E-01 -0.38687E+01 1472 0.806E+00 0.255E+00 DAV: 2 -0.132570697021E+04 -0.66858E+00 -0.59427E+00 1632 0.139E+00 0.653E+00 DAV: 3 -0.132514894053E+04 0.55803E+00 -0.51960E+00 1600 0.516E-01 0.227E+00 DAV: 4 -0.132512813267E+04 0.20808E-01 -0.66352E-01 1568 0.227E-01 0.121E+00 DAV: 5 -0.132512150132E+04 0.66313E-02 -0.17917E-01 1568 0.189E-01 0.111E+00 DAV: 6 -0.132511482326E+04 0.66781E-02 -0.83377E-02 1664 0.952E-02 0.208E-01 DAV: 7 -0.132511468579E+04 0.13747E-03 -0.90274E-04 1632 0.440E-02 0.142E-01 DAV: 8 -0.132511461940E+04 0.66391E-04 -0.14001E-04 1280 0.176E-02 57 F= -.13442124E+04 E0= -.13441745E+04 d E =-.112938E+00 curvature: -2.94 expect dE=-0.154E+01 dE for cont linesearch -0.167E-02 trial: gam= 1.32708 g(F)= 0.524E+00 g(S)= 0.000E+00 ort =-0.512E-01 (trialstep = 0.193E+00) search vector abs. value= 0.849E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132514224565E+04 -0.27560E-01 -0.28011E+01 1408 0.686E+00 0.213E+00 DAV: 2 -0.132563784923E+04 -0.49560E+00 -0.42053E+00 1568 0.117E+00 0.643E+00 DAV: 3 -0.132522328429E+04 0.41456E+00 -0.47408E+00 1600 0.436E-01 0.197E+00 DAV: 4 -0.132520481402E+04 0.18470E-01 -0.41429E-01 1568 0.184E-01 0.974E-01 DAV: 5 -0.132520185441E+04 0.29596E-02 -0.99568E-02 1600 0.159E-01 0.829E-01 DAV: 6 -0.132519804382E+04 0.38106E-02 -0.37713E-02 1632 0.726E-02 0.931E-02 DAV: 7 -0.132519807321E+04 -0.29391E-04 -0.60237E-04 1568 0.337E-02 58 F= -.13442822E+04 E0= -.13442439E+04 d E =-.697570E-01 trial-energy change: -0.069757 1 .order -0.069641 -0.087962 -0.051320 step: 0.4628(harm= 0.4628) dis= 0.04137 next Energy= -1344.318009 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132514656155E+04 0.51482E-01 -0.54874E+01 1408 0.961E+00 0.298E+00 DAV: 2 -0.132602332016E+04 -0.87676E+00 -0.84206E+00 1632 0.164E+00 0.678E+00 DAV: 3 -0.132530134021E+04 0.72198E+00 -0.57400E+00 1568 0.591E-01 0.255E+00 DAV: 4 -0.132527987990E+04 0.21460E-01 -0.98648E-01 1568 0.263E-01 0.155E+00 DAV: 5 -0.132527744040E+04 0.24395E-02 -0.47469E-01 1600 0.249E-01 0.188E+00 DAV: 6 -0.132525754494E+04 0.19895E-01 -0.24230E-01 1664 0.125E-01 0.449E-01 DAV: 7 -0.132525671661E+04 0.82833E-03 -0.16537E-03 1568 0.621E-02 0.314E-01 DAV: 8 -0.132525616144E+04 0.55517E-03 -0.30037E-04 1408 0.246E-02 0.456E-02 DAV: 9 -0.132525623049E+04 -0.69050E-04 -0.82515E-05 1056 0.167E-02 59 F= -.13443201E+04 E0= -.13442817E+04 d E =-.107627E+00 curvature: -4.30 expect dE=-0.164E+01 dE for cont linesearch -0.148E-03 trial: gam= 0.44253 g(F)= 0.382E+00 g(S)= 0.000E+00 ort = 0.171E-01 (trialstep = 0.247E+00) search vector abs. value= 0.206E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132531752560E+04 -0.61364E-01 -0.10330E+01 1408 0.419E+00 0.155E+00 DAV: 2 -0.132548559125E+04 -0.16807E+00 -0.11482E+00 1600 0.747E-01 0.450E+00 DAV: 3 -0.132536191345E+04 0.12368E+00 -0.23435E+00 1568 0.284E-01 0.190E+00 DAV: 4 -0.132534108850E+04 0.20825E-01 -0.21020E-01 1536 0.135E-01 0.529E-01 DAV: 5 -0.132534087737E+04 0.21113E-03 -0.21061E-02 1664 0.100E-01 0.450E-01 DAV: 6 -0.132533979591E+04 0.10815E-02 -0.78955E-03 1696 0.466E-02 0.647E-02 DAV: 7 -0.132533982910E+04 -0.33193E-04 -0.16907E-04 1184 0.183E-02 60 F= -.13443965E+04 E0= -.13443581E+04 d E =-.764657E-01 trial-energy change: -0.076466 1 .order -0.076297 -0.096058 -0.056536 step: 0.5998(harm= 0.5998) dis= 0.02873 next Energy= -1344.436791 (dE=-0.117E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132534606899E+04 -0.62731E-02 -0.21141E+01 1408 0.600E+00 0.227E+00 DAV: 2 -0.132574274662E+04 -0.39668E+00 -0.34208E+00 1600 0.108E+00 0.631E+00 DAV: 3 -0.132543604810E+04 0.30670E+00 -0.54133E+00 1568 0.424E-01 0.258E+00 DAV: 4 -0.132539433416E+04 0.41714E-01 -0.38881E-01 1536 0.198E-01 0.772E-01 DAV: 5 -0.132539378505E+04 0.54911E-03 -0.70267E-02 1664 0.139E-01 0.689E-01 DAV: 6 -0.132539121784E+04 0.25672E-02 -0.25609E-02 1696 0.679E-02 0.107E-01 DAV: 7 -0.132539124302E+04 -0.25174E-04 -0.37232E-04 1504 0.264E-02 61 F= -.13444377E+04 E0= -.13443992E+04 d E =-.117617E+00 curvature: -1.59 expect dE=-0.728E+00 dE for cont linesearch -0.318E-06 trial: gam= 1.27579 g(F)= 0.459E+00 g(S)= 0.000E+00 ort = 0.642E-03 (trialstep = 0.171E+00) search vector abs. value= 0.381E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132544561772E+04 -0.54400E-01 -0.85288E+00 1408 0.377E+00 0.132E+00 DAV: 2 -0.132558134172E+04 -0.13572E+00 -0.82602E-01 1600 0.671E-01 0.393E+00 DAV: 3 -0.132547968496E+04 0.10166E+00 -0.14526E+00 1568 0.256E-01 0.161E+00 DAV: 4 -0.132546473130E+04 0.14954E-01 -0.15420E-01 1536 0.119E-01 0.450E-01 DAV: 5 -0.132546467626E+04 0.55037E-04 -0.22939E-02 1600 0.869E-02 0.431E-01 DAV: 6 -0.132546363896E+04 0.10373E-02 -0.89302E-03 1696 0.438E-02 0.616E-02 DAV: 7 -0.132546366497E+04 -0.26010E-04 -0.13179E-04 1248 0.162E-02 62 F= -.13445046E+04 E0= -.13444661E+04 d E =-.669053E-01 trial-energy change: -0.066905 1 .order -0.066915 -0.078804 -0.055026 step: 0.5682(harm= 0.5682) dis= 0.03646 next Energy= -1344.568259 (dE=-0.131E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132544364672E+04 0.19992E-01 -0.45590E+01 1408 0.873E+00 0.306E+00 DAV: 2 -0.132617489048E+04 -0.73124E+00 -0.70687E+00 1600 0.155E+00 0.679E+00 DAV: 3 -0.132562390807E+04 0.55098E+00 -0.72420E+00 1568 0.585E-01 0.318E+00 DAV: 4 -0.132554992514E+04 0.73983E-01 -0.78977E-01 1536 0.282E-01 0.124E+00 DAV: 5 -0.132555449906E+04 -0.45739E-02 -0.33320E-01 1568 0.214E-01 0.161E+00 DAV: 6 -0.132554022406E+04 0.14275E-01 -0.17111E-01 1600 0.118E-01 0.445E-01 DAV: 7 -0.132553938445E+04 0.83961E-03 -0.11397E-02 1632 0.582E-02 0.264E-01 DAV: 8 -0.132553900191E+04 0.38254E-03 -0.34551E-03 1312 0.237E-02 0.459E-02 DAV: 9 -0.132553905762E+04 -0.55702E-04 -0.11730E-04 1056 0.173E-02 63 F= -.13445673E+04 E0= -.13445287E+04 d E =-.129578E+00 curvature: -2.36 expect dE=-0.116E+01 dE for cont linesearch -0.371E-06 trial: gam= 1.04792 g(F)= 0.494E+00 g(S)= 0.000E+00 ort =-0.775E-03 (trialstep = 0.204E+00) search vector abs. value= 0.468E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132559163261E+04 -0.52631E-01 -0.16430E+01 1408 0.520E+00 0.156E+00 DAV: 2 -0.132573564598E+04 -0.14401E+00 -0.93120E-01 1632 0.874E-01 0.363E+00 DAV: 3 -0.132566933832E+04 0.66308E-01 -0.15362E+00 1600 0.291E-01 0.243E+00 DAV: 4 -0.132562875768E+04 0.40581E-01 -0.23882E-01 1536 0.152E-01 0.543E-01 DAV: 5 -0.132562878268E+04 -0.25001E-04 -0.46651E-02 1664 0.126E-01 0.553E-01 DAV: 6 -0.132562713418E+04 0.16485E-02 -0.11398E-02 1728 0.574E-02 0.692E-02 DAV: 7 -0.132562715995E+04 -0.25761E-04 -0.28797E-04 1472 0.225E-02 64 F= -.13446499E+04 E0= -.13446113E+04 d E =-.826039E-01 trial-energy change: -0.082604 1 .order -0.082970 -0.100691 -0.065248 step: 0.5806(harm= 0.5806) dis= 0.04170 next Energy= -1344.710281 (dE=-0.143E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132557467816E+04 0.52456E-01 -0.55612E+01 1408 0.957E+00 0.291E+00 DAV: 2 -0.132610271847E+04 -0.52804E+00 -0.50355E+00 1568 0.161E+00 0.657E+00 DAV: 3 -0.132582491766E+04 0.27780E+00 -0.82971E+00 1600 0.544E-01 0.342E+00 DAV: 4 -0.132569795814E+04 0.12696E+00 -0.77863E-02 1536 0.265E-01 0.680E-01 DAV: 5 -0.132569543708E+04 0.25211E-02 -0.26209E-02 1664 0.217E-01 0.288E-01 DAV: 6 -0.132569548745E+04 -0.50378E-04 -0.43205E-03 1760 0.986E-02 0.140E-01 DAV: 7 -0.132569542375E+04 0.63703E-04 -0.72940E-04 1664 0.360E-02 65 F= -.13447082E+04 E0= -.13446696E+04 d E =-.140959E+00 curvature: -2.76 expect dE=-0.146E+01 dE for cont linesearch -0.109E-04 trial: gam= 1.05661 g(F)= 0.530E+00 g(S)= 0.000E+00 ort =-0.429E-02 (trialstep = 0.228E+00) search vector abs. value= 0.574E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132573811757E+04 -0.42630E-01 -0.25859E+01 1408 0.655E+00 0.200E+00 DAV: 2 -0.132590232402E+04 -0.16421E+00 -0.11721E+00 1600 0.108E+00 0.360E+00 DAV: 3 -0.132589319542E+04 0.91286E-02 -0.20605E+00 1600 0.346E-01 0.316E+00 DAV: 4 -0.132579646838E+04 0.96727E-01 -0.16118E-01 1536 0.189E-01 0.496E-01 DAV: 5 -0.132579571265E+04 0.75573E-03 -0.20401E-02 1632 0.152E-01 0.266E-01 DAV: 6 -0.132579557291E+04 0.13974E-03 -0.45710E-03 1728 0.637E-02 0.119E-01 DAV: 7 -0.132579561300E+04 -0.40085E-04 -0.72964E-04 1408 0.257E-02 66 F= -.13448023E+04 E0= -.13447637E+04 d E =-.941002E-01 trial-energy change: -0.094100 1 .order -0.094226 -0.119650 -0.068803 step: 0.5359(harm= 0.5359) dis= 0.04534 next Energy= -1344.848984 (dE=-0.141E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132574280382E+04 0.52769E-01 -0.47300E+01 1408 0.885E+00 0.271E+00 DAV: 2 -0.132599019191E+04 -0.24739E+00 -0.21715E+00 1600 0.145E+00 0.433E+00 DAV: 3 -0.132603942317E+04 -0.49231E-01 -0.46608E+00 1600 0.462E-01 0.353E+00 DAV: 4 -0.132585426244E+04 0.18516E+00 -0.39806E-02 1536 0.247E-01 0.106E+00 DAV: 5 -0.132587371312E+04 -0.19451E-01 -0.38486E-01 1568 0.218E-01 0.164E+00 DAV: 6 -0.132584854001E+04 0.25173E-01 -0.82391E-02 1568 0.127E-01 0.319E-01 DAV: 7 -0.132585089062E+04 -0.23506E-02 -0.34462E-02 1568 0.449E-02 0.643E-01 DAV: 8 -0.132584888283E+04 0.20078E-02 -0.38690E-02 1280 0.384E-02 0.332E-01 DAV: 9 -0.132584831595E+04 0.56688E-03 -0.26145E-04 1280 0.207E-02 0.691E-02 DAV: 10 -0.132584838148E+04 -0.65529E-04 -0.53330E-05 1120 0.114E-02 67 F= -.13448473E+04 E0= -.13448087E+04 d E =-.139062E+00 curvature: -2.93 expect dE=-0.122E+01 dE for cont linesearch -0.305E-04 trial: gam= 0.76336 g(F)= 0.417E+00 g(S)= 0.000E+00 ort =-0.773E-02 (trialstep = 0.289E+00) search vector abs. value= 0.375E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132588876054E+04 -0.40445E-01 -0.25708E+01 1408 0.654E+00 0.197E+00 DAV: 2 -0.132604256034E+04 -0.15380E+00 -0.10768E+00 1632 0.106E+00 0.333E+00 DAV: 3 -0.132604246900E+04 0.91334E-04 -0.17003E+00 1632 0.336E-01 0.309E+00 DAV: 4 -0.132594611058E+04 0.96358E-01 -0.15142E-01 1536 0.182E-01 0.513E-01 DAV: 5 -0.132594528461E+04 0.82597E-03 -0.23642E-02 1632 0.147E-01 0.289E-01 DAV: 6 -0.132594499174E+04 0.29287E-03 -0.45492E-03 1696 0.594E-02 0.109E-01 DAV: 7 -0.132594499274E+04 -0.99286E-06 -0.12516E-03 1408 0.267E-02 0.769E-02 DAV: 8 -0.132594500629E+04 -0.13553E-04 -0.48869E-04 1088 0.132E-02 68 F= -.13449381E+04 E0= -.13448995E+04 d E =-.908357E-01 trial-energy change: -0.090836 1 .order -0.090680 -0.118999 -0.062362 step: 0.6080(harm= 0.6080) dis= 0.04439 next Energy= -1344.972284 (dE=-0.125E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132591710159E+04 0.27891E-01 -0.31183E+01 1408 0.721E+00 0.219E+00 DAV: 2 -0.132612584560E+04 -0.20874E+00 -0.17332E+00 1632 0.118E+00 0.424E+00 DAV: 3 -0.132608460599E+04 0.41240E-01 -0.31641E+00 1632 0.384E-01 0.308E+00 DAV: 4 -0.132598611849E+04 0.98487E-01 -0.39522E-02 1568 0.195E-01 0.507E-01 DAV: 5 -0.132598501190E+04 0.11066E-02 -0.13272E-02 1664 0.154E-01 0.184E-01 DAV: 6 -0.132598505967E+04 -0.47765E-04 -0.25352E-03 1696 0.637E-02 0.932E-02 DAV: 7 -0.132598505611E+04 0.35607E-05 -0.37939E-04 1440 0.261E-02 69 F= -.13449721E+04 E0= -.13449336E+04 d E =-.124854E+00 curvature: -2.77 expect dE=-0.162E+01 dE for cont linesearch -0.764E-06 trial: gam= 1.35757 g(F)= 0.583E+00 g(S)= 0.000E+00 ort =-0.102E-02 (trialstep = 0.177E+00) search vector abs. value= 0.749E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132603507029E+04 -0.50011E-01 -0.19373E+01 1408 0.565E+00 0.150E+00 DAV: 2 -0.132613883125E+04 -0.10376E+00 -0.77867E-01 1664 0.918E-01 0.239E+00 DAV: 3 -0.132613773474E+04 0.10965E-02 -0.11056E+00 1600 0.267E-01 0.268E+00 DAV: 4 -0.132607980601E+04 0.57929E-01 -0.22620E-01 1568 0.150E-01 0.623E-01 DAV: 5 -0.132608248651E+04 -0.26805E-02 -0.79918E-02 1568 0.131E-01 0.865E-01 DAV: 6 -0.132607808360E+04 0.44029E-02 -0.51655E-03 1600 0.627E-02 0.106E-01 DAV: 7 -0.132607813571E+04 -0.52113E-04 -0.90041E-04 1536 0.277E-02 70 F= -.13450615E+04 E0= -.13450230E+04 d E =-.893687E-01 trial-energy change: -0.089369 1 .order -0.088992 -0.102791 -0.075194 step: 0.6583(harm= 0.6583) dis= 0.06981 next Energy= -1345.163560 (dE=-0.191E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132586592955E+04 0.21215E+00 -0.14354E+02 1408 0.154E+01 0.407E+00 DAV: 2 -0.132653086141E+04 -0.66493E+00 -0.67278E+00 1664 0.250E+00 0.653E+00 DAV: 3 -0.132650526756E+04 0.25594E-01 -0.12901E+01 1632 0.713E-01 0.380E+00 DAV: 4 -0.132622785362E+04 0.27741E+00 -0.85112E-02 1568 0.354E-01 0.252E+00 DAV: 5 -0.132645867248E+04 -0.23082E+00 -0.49416E+00 1568 0.482E-01 0.593E+00 DAV: 6 -0.132618850569E+04 0.27017E+00 -0.30549E+00 1568 0.356E-01 0.685E-01 DAV: 7 -0.132618623085E+04 0.22748E-02 -0.15943E-02 1568 0.960E-02 0.223E-01 DAV: 8 -0.132618625115E+04 -0.20297E-04 -0.42417E-03 1792 0.403E-02 0.211E-01 DAV: 9 -0.132618737725E+04 -0.11261E-02 -0.21119E-02 1344 0.369E-02 0.465E-01 DAV: 10 -0.132618609218E+04 0.12851E-02 -0.26586E-03 1344 0.275E-02 0.755E-02 DAV: 11 -0.132618611885E+04 -0.26672E-04 -0.10082E-04 1152 0.150E-02 71 F= -.13451606E+04 E0= -.13451220E+04 d E =-.188484E+00 curvature: -4.24 expect dE=-0.274E+01 dE for cont linesearch -0.179E-03 trial: gam= 1.16690 g(F)= 0.646E+00 g(S)= 0.000E+00 ort =-0.178E-01 (trialstep = 0.189E+00) search vector abs. value= 0.108E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132620618562E+04 -0.20093E-01 -0.35222E+01 1408 0.750E+00 0.185E+00 DAV: 2 -0.132629452992E+04 -0.88344E-01 -0.94857E-01 1664 0.119E+00 0.127E+00 DAV: 3 -0.132645375572E+04 -0.15923E+00 -0.10599E+00 1600 0.313E-01 0.332E+00 DAV: 4 -0.132628433861E+04 0.16942E+00 -0.31997E-02 1536 0.194E-01 0.622E-01 DAV: 5 -0.132629527464E+04 -0.10936E-01 -0.15277E-01 1664 0.166E-01 0.129E+00 DAV: 6 -0.132628338838E+04 0.11886E-01 -0.11297E-01 1600 0.992E-02 0.397E-01 DAV: 7 -0.132628387254E+04 -0.48417E-03 -0.35858E-02 1568 0.459E-02 0.471E-01 DAV: 8 -0.132628250910E+04 0.13634E-02 -0.10659E-02 1120 0.240E-02 0.428E-02 DAV: 9 -0.132628254995E+04 -0.40857E-04 -0.95238E-05 1184 0.128E-02 72 F= -.13452539E+04 E0= -.13452154E+04 d E =-.933321E-01 trial-energy change: -0.093332 1 .order -0.093727 -0.118331 -0.069123 step: 0.4553(harm= 0.4553) dis= 0.05774 next Energy= -1345.302884 (dE=-0.142E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132617995024E+04 0.10256E+00 -0.69405E+01 1408 0.105E+01 0.261E+00 DAV: 2 -0.132634622585E+04 -0.16628E+00 -0.18387E+00 1664 0.167E+00 0.142E+00 DAV: 3 -0.132653349807E+04 -0.18727E+00 -0.10225E+00 1664 0.397E-01 0.339E+00 DAV: 4 -0.132633294374E+04 0.20055E+00 -0.44800E-02 1504 0.229E-01 0.662E-01 DAV: 5 -0.132634005559E+04 -0.71119E-02 -0.95962E-02 1696 0.212E-01 0.116E+00 DAV: 6 -0.132633371948E+04 0.63361E-02 -0.15722E-01 1600 0.118E-01 0.697E-01 DAV: 7 -0.132633441232E+04 -0.69283E-03 -0.10093E-01 1600 0.685E-02 0.745E-01 DAV: 8 -0.132633088723E+04 0.35251E-02 -0.31501E-02 1472 0.401E-02 0.127E-01 DAV: 9 -0.132633084537E+04 0.41856E-04 -0.16753E-04 1248 0.174E-02 73 F= -.13452984E+04 E0= -.13452599E+04 d E =-.137833E+00 curvature: -3.94 expect dE=-0.175E+01 dE for cont linesearch -0.159E-03 trial: gam= 0.53921 g(F)= 0.445E+00 g(S)= 0.000E+00 ort =-0.209E-01 (trialstep = 0.243E+00) search vector abs. value= 0.357E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132637342561E+04 -0.42538E-01 -0.21186E+01 1408 0.578E+00 0.173E+00 DAV: 2 -0.132642541111E+04 -0.51985E-01 -0.54931E-01 1664 0.907E-01 0.101E+00 DAV: 3 -0.132655200576E+04 -0.12659E+00 -0.11271E+00 1664 0.247E-01 0.403E+00 DAV: 4 -0.132641893445E+04 0.13307E+00 -0.56262E-01 1568 0.200E-01 0.420E-01 DAV: 5 -0.132641897108E+04 -0.36629E-04 -0.13244E-02 1632 0.152E-01 0.323E-01 DAV: 6 -0.132641851463E+04 0.45644E-03 -0.18366E-03 1664 0.604E-02 0.852E-02 DAV: 7 -0.132641851530E+04 -0.66997E-06 -0.71375E-04 1536 0.347E-02 74 F= -.13453844E+04 E0= -.13453459E+04 d E =-.859156E-01 trial-energy change: -0.085916 1 .order -0.085698 -0.105194 -0.066201 step: 0.6542(harm= 0.6542) dis= 0.04488 next Energy= -1345.440334 (dE=-0.142E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132634634687E+04 0.72168E-01 -0.60958E+01 1408 0.981E+00 0.293E+00 DAV: 2 -0.132648779477E+04 -0.14145E+00 -0.15952E+00 1664 0.154E+00 0.119E+00 DAV: 3 -0.132648450644E+04 0.32883E-02 -0.38772E-02 1760 0.285E-01 0.119E+00 DAV: 4 -0.132652603917E+04 -0.41533E-01 -0.60837E-01 1600 0.161E-01 0.217E+00 DAV: 5 -0.132647905903E+04 0.46980E-01 -0.23117E-02 1696 0.234E-01 0.654E-01 DAV: 6 -0.132647681031E+04 0.22487E-02 -0.35750E-02 1696 0.102E-01 0.233E-01 DAV: 7 -0.132647658651E+04 0.22380E-03 -0.19103E-03 1632 0.586E-02 0.138E-01 DAV: 8 -0.132647676602E+04 -0.17951E-03 -0.28594E-04 1440 0.293E-02 0.208E-01 DAV: 9 -0.132647656485E+04 0.20117E-03 -0.13763E-04 1120 0.159E-02 0.529E-02 DAV: 10 -0.132647660670E+04 -0.41849E-04 -0.30700E-05 1056 0.103E-02 75 F= -.13454397E+04 E0= -.13454013E+04 d E =-.141254E+00 curvature: -2.69 expect dE=-0.174E+01 dE for cont linesearch -0.719E-05 trial: gam= 1.45865 g(F)= 0.647E+00 g(S)= 0.000E+00 ort =-0.309E-02 (trialstep = 0.141E+00) search vector abs. value= 0.822E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132652371870E+04 -0.47154E-01 -0.15498E+01 1408 0.492E+00 0.143E+00 DAV: 2 -0.132657506753E+04 -0.51349E-01 -0.49710E-01 1600 0.777E-01 0.153E+00 DAV: 3 -0.132666340522E+04 -0.88338E-01 -0.10689E+00 1632 0.248E-01 0.302E+00 DAV: 4 -0.132655759402E+04 0.10581E+00 -0.18451E-02 1536 0.157E-01 0.413E-01 DAV: 5 -0.132655948268E+04 -0.18887E-02 -0.43661E-02 1664 0.129E-01 0.620E-01 DAV: 6 -0.132655712213E+04 0.23605E-02 -0.20217E-02 1600 0.576E-02 0.924E-02 DAV: 7 -0.132655737464E+04 -0.25251E-03 -0.16519E-03 1568 0.316E-02 0.213E-01 DAV: 8 -0.132655726182E+04 0.11282E-03 -0.17160E-03 1152 0.176E-02 0.153E-01 DAV: 9 -0.132655721121E+04 0.50610E-04 -0.63713E-05 1088 0.125E-02 76 F= -.13455193E+04 E0= -.13454807E+04 d E =-.796001E-01 trial-energy change: -0.079600 1 .order -0.079141 -0.090496 -0.067786 step: 0.4448(harm= 0.5612) dis= 0.04578 next Energy= -1345.597061 (dE=-0.157E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132649621202E+04 0.61050E-01 -0.72126E+01 1408 0.106E+01 0.305E+00 DAV: 2 -0.132670448053E+04 -0.20827E+00 -0.21180E+00 1600 0.168E+00 0.234E+00 DAV: 3 -0.132696777370E+04 -0.26329E+00 -0.30717E+00 1600 0.524E-01 0.351E+00 DAV: 4 -0.132666451341E+04 0.30326E+00 -0.77018E-02 1536 0.299E-01 0.148E+00 DAV: 5 -0.132683947458E+04 -0.17496E+00 -0.24848E+00 1600 0.350E-01 0.495E+00 DAV: 6 -0.132665390693E+04 0.18557E+00 -0.12365E+00 1568 0.253E-01 0.592E-01 DAV: 7 -0.132665253224E+04 0.13747E-02 -0.31647E-02 1696 0.830E-02 0.257E-01 DAV: 8 -0.132665295900E+04 -0.42676E-03 -0.15336E-02 1600 0.627E-02 0.371E-01 DAV: 9 -0.132665223226E+04 0.72674E-03 -0.98548E-03 1568 0.295E-02 0.105E-01 DAV: 10 -0.132665236194E+04 -0.12968E-03 -0.83593E-05 1056 0.148E-02 0.152E-01 DAV: 11 -0.132665230094E+04 0.61007E-04 -0.42366E-05 1056 0.967E-03 77 F= -.13456122E+04 E0= -.13455737E+04 d E =-.172531E+00 curvature: -3.32 expect dE=-0.144E+01 dE for cont linesearch -0.737E-02 ZBRENT: extrapolating opt : 0.5636 next Energy= -1345.620254 (dE=-0.181E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132663731301E+04 0.15049E-01 -0.10999E+01 1408 0.414E+00 0.118E+00 DAV: 2 -0.132667191247E+04 -0.34599E-01 -0.34925E-01 1632 0.652E-01 0.124E+00 DAV: 3 -0.132674151313E+04 -0.69601E-01 -0.70953E-01 1600 0.205E-01 0.282E+00 DAV: 4 -0.132666108964E+04 0.80423E-01 -0.13552E-02 1536 0.139E-01 0.313E-01 DAV: 5 -0.132666148189E+04 -0.39225E-03 -0.14762E-02 1600 0.103E-01 0.342E-01 DAV: 6 -0.132666084391E+04 0.63798E-03 -0.52911E-03 1600 0.428E-02 0.706E-02 DAV: 7 -0.132666090939E+04 -0.65477E-04 -0.31598E-04 1536 0.236E-02 78 F= -.13456200E+04 E0= -.13455814E+04 d E =-.180274E+00 curvature: -3.61 expect dE=-0.230E+01 dE for cont linesearch -0.410E-04 trial: gam= 0.96003 g(F)= 0.636E+00 g(S)= 0.000E+00 ort =-0.966E-02 (trialstep = 0.225E+00) search vector abs. value= 0.820E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132669458796E+04 -0.33744E-01 -0.37228E+01 1408 0.755E+00 0.195E+00 DAV: 2 -0.132681969098E+04 -0.12510E+00 -0.12056E+00 1632 0.120E+00 0.211E+00 DAV: 3 -0.132692838526E+04 -0.10869E+00 -0.17952E+00 1664 0.350E-01 0.320E+00 DAV: 4 -0.132677652754E+04 0.15186E+00 -0.32271E-02 1536 0.209E-01 0.585E-01 DAV: 5 -0.132678175473E+04 -0.52272E-02 -0.94137E-02 1632 0.182E-01 0.985E-01 DAV: 6 -0.132677649222E+04 0.52625E-02 -0.94001E-02 1600 0.971E-02 0.438E-01 DAV: 7 -0.132677766689E+04 -0.11747E-02 -0.49621E-02 1600 0.556E-02 0.601E-01 DAV: 8 -0.132677551114E+04 0.21557E-02 -0.27023E-02 1312 0.329E-02 0.151E-01 DAV: 9 -0.132677539796E+04 0.11318E-03 -0.10872E-04 1184 0.137E-02 0.184E-02 DAV: 10 -0.132677544344E+04 -0.45478E-04 -0.22750E-05 1024 0.688E-03 79 F= -.13457312E+04 E0= -.13456927E+04 d E =-.111202E+00 trial-energy change: -0.111202 1 .order -0.111216 -0.141350 -0.081083 step: 0.5286(harm= 0.5286) dis= 0.05457 next Energy= -1345.785729 (dE=-0.166E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132669145842E+04 0.83940E-01 -0.67344E+01 1408 0.102E+01 0.262E+00 DAV: 2 -0.132688557002E+04 -0.19411E+00 -0.19962E+00 1664 0.161E+00 0.224E+00 DAV: 3 -0.132709014746E+04 -0.20458E+00 -0.25413E+00 1696 0.467E-01 0.338E+00 DAV: 4 -0.132684390711E+04 0.24624E+00 -0.59619E-02 1536 0.270E-01 0.113E+00 DAV: 5 -0.132691804900E+04 -0.74142E-01 -0.88801E-01 1632 0.279E-01 0.271E+00 DAV: 6 -0.132683798070E+04 0.80068E-01 -0.22055E-01 1568 0.199E-01 0.340E-01 DAV: 7 -0.132683826660E+04 -0.28589E-03 -0.16111E-02 1568 0.675E-02 0.383E-01 DAV: 8 -0.132683766626E+04 0.60034E-03 -0.10678E-02 1568 0.335E-02 0.189E-01 DAV: 9 -0.132683757337E+04 0.92890E-04 -0.14890E-04 1152 0.175E-02 80 F= -.13457884E+04 E0= -.13457499E+04 d E =-.168428E+00 curvature: -3.45 expect dE=-0.171E+01 dE for cont linesearch -0.613E-04 trial: gam= 0.72986 g(F)= 0.495E+00 g(S)= 0.000E+00 ort = 0.121E-01 (trialstep = 0.286E+00) search vector abs. value= 0.488E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132687750919E+04 -0.39843E-01 -0.37361E+01 1408 0.742E+00 0.204E+00 DAV: 2 -0.132697303930E+04 -0.95530E-01 -0.10610E+00 1600 0.120E+00 0.149E+00 DAV: 3 -0.132714042821E+04 -0.16739E+00 -0.11064E+00 1696 0.332E-01 0.326E+00 DAV: 4 -0.132696059376E+04 0.17983E+00 -0.36218E-02 1536 0.222E-01 0.743E-01 DAV: 5 -0.132698255362E+04 -0.21960E-01 -0.24868E-01 1696 0.220E-01 0.165E+00 DAV: 6 -0.132696138061E+04 0.21173E-01 -0.23599E-01 1568 0.128E-01 0.659E-01 DAV: 7 -0.132696081430E+04 0.56631E-03 -0.60645E-02 1600 0.641E-02 0.581E-01 DAV: 8 -0.132695882281E+04 0.19915E-02 -0.24730E-02 1536 0.342E-02 0.139E-01 DAV: 9 -0.132695873254E+04 0.90266E-04 -0.12256E-04 1184 0.154E-02 81 F= -.13459006E+04 E0= -.13458622E+04 d E =-.112170E+00 trial-energy change: -0.112170 1 .order -0.110804 -0.144218 -0.077390 step: 0.5537(harm= 0.6173) dis= 0.03998 next Energy= -1345.937901 (dE=-0.150E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132693884080E+04 0.19982E-01 -0.32717E+01 1408 0.695E+00 0.191E+00 DAV: 2 -0.132701678639E+04 -0.77946E-01 -0.88871E-01 1600 0.112E+00 0.107E+00 DAV: 3 -0.132709519686E+04 -0.78410E-01 -0.22585E-01 1696 0.258E-01 0.289E+00 DAV: 4 -0.132701211394E+04 0.83083E-01 -0.13266E-01 1568 0.161E-01 0.704E-01 DAV: 5 -0.132700999971E+04 0.21142E-02 -0.29958E-02 1600 0.166E-01 0.220E-01 DAV: 6 -0.132700986070E+04 0.13901E-03 -0.23170E-03 1696 0.716E-02 0.961E-02 DAV: 7 -0.132700988112E+04 -0.20417E-04 -0.10556E-03 1536 0.443E-02 0.669E-02 DAV: 8 -0.132700986205E+04 0.19066E-04 -0.12166E-04 1248 0.186E-02 82 F= -.13459429E+04 E0= -.13459044E+04 d E =-.154466E+00 curvature: -2.88 expect dE=-0.107E+01 dE for cont linesearch -0.111E-02 trial: gam= 0.69864 g(F)= 0.372E+00 g(S)= 0.000E+00 ort = 0.434E-01 (trialstep = 0.340E+00) search vector abs. value= 0.281E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132705051391E+04 -0.40633E-01 -0.31136E+01 1408 0.687E+00 0.220E+00 DAV: 2 -0.132715751915E+04 -0.10701E+00 -0.10202E+00 1632 0.110E+00 0.199E+00 DAV: 3 -0.132732631256E+04 -0.16879E+00 -0.21504E+00 1696 0.372E-01 0.327E+00 DAV: 4 -0.132712325432E+04 0.20306E+00 -0.40465E-02 1504 0.231E-01 0.948E-01 DAV: 5 -0.132716462223E+04 -0.41368E-01 -0.58151E-01 1632 0.223E-01 0.202E+00 DAV: 6 -0.132711850407E+04 0.46118E-01 -0.13686E-01 1568 0.140E-01 0.204E-01 DAV: 7 -0.132711862676E+04 -0.12269E-03 -0.10631E-03 1504 0.383E-02 0.217E-01 DAV: 8 -0.132711841137E+04 0.21539E-03 -0.20964E-04 1376 0.186E-02 0.856E-02 DAV: 9 -0.132711840428E+04 0.70836E-05 -0.70522E-05 1120 0.142E-02 83 F= -.13460443E+04 E0= -.13460059E+04 d E =-.101459E+00 trial-energy change: -0.101459 1 .order -0.100641 -0.136630 -0.064651 step: 0.6112(harm= 0.6446) dis= 0.02804 next Energy= -1346.070599 (dE=-0.128E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132711006201E+04 0.83494E-02 -0.19915E+01 1408 0.550E+00 0.175E+00 DAV: 2 -0.132718471102E+04 -0.74649E-01 -0.69247E-01 1632 0.882E-01 0.184E+00 DAV: 3 -0.132729536650E+04 -0.11066E+00 -0.15708E+00 1696 0.299E-01 0.312E+00 DAV: 4 -0.132715475097E+04 0.14062E+00 -0.25532E-02 1504 0.189E-01 0.551E-01 DAV: 5 -0.132716246552E+04 -0.77145E-02 -0.13480E-01 1728 0.152E-01 0.114E+00 DAV: 6 -0.132715393665E+04 0.85289E-02 -0.95854E-02 1600 0.819E-02 0.329E-01 DAV: 7 -0.132715389287E+04 0.43779E-04 -0.90454E-03 1440 0.342E-02 0.310E-01 DAV: 8 -0.132715347967E+04 0.41321E-03 -0.61556E-03 1216 0.196E-02 0.165E-01 DAV: 9 -0.132715333552E+04 0.14415E-03 -0.67722E-05 1120 0.139E-02 0.104E-02 DAV: 10 -0.132715335725E+04 -0.21727E-04 -0.22415E-05 1024 0.671E-03 84 F= -.13460734E+04 E0= -.13460349E+04 d E =-.130528E+00 curvature: -2.23 expect dE=-0.996E+00 dE for cont linesearch -0.371E-03 trial: gam= 1.25645 g(F)= 0.447E+00 g(S)= 0.000E+00 ort = 0.216E-01 (trialstep = 0.224E+00) search vector abs. value= 0.494E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132719894606E+04 -0.45611E-01 -0.21697E+01 1408 0.577E+00 0.164E+00 DAV: 2 -0.132729298201E+04 -0.94036E-01 -0.82738E-01 1664 0.918E-01 0.209E+00 DAV: 3 -0.132734560326E+04 -0.52621E-01 -0.14114E+00 1664 0.291E-01 0.295E+00 DAV: 4 -0.132724615745E+04 0.99446E-01 -0.19934E-02 1568 0.173E-01 0.435E-01 DAV: 5 -0.132724551074E+04 0.64672E-03 -0.12197E-02 1600 0.142E-01 0.198E-01 DAV: 6 -0.132724546999E+04 0.40743E-04 -0.17537E-03 1792 0.586E-02 0.945E-02 DAV: 7 -0.132724545532E+04 0.14677E-04 -0.56394E-04 1504 0.326E-02 85 F= -.13461600E+04 E0= -.13461217E+04 d E =-.866399E-01 trial-energy change: -0.086640 1 .order -0.087351 -0.106346 -0.068356 step: 0.6276(harm= 0.6276) dis= 0.03791 next Energy= -1346.222238 (dE=-0.149E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132715986695E+04 0.85603E-01 -0.70285E+01 1408 0.104E+01 0.297E+00 DAV: 2 -0.132742699340E+04 -0.26713E+00 -0.24622E+00 1728 0.165E+00 0.337E+00 DAV: 3 -0.132757364447E+04 -0.14665E+00 -0.33604E+00 1664 0.518E-01 0.341E+00 DAV: 4 -0.132732556455E+04 0.24808E+00 -0.59502E-02 1536 0.283E-01 0.148E+00 DAV: 5 -0.132743941221E+04 -0.11385E+00 -0.15973E+00 1632 0.340E-01 0.374E+00 DAV: 6 -0.132731258117E+04 0.12683E+00 -0.33998E-01 1568 0.234E-01 0.200E-01 DAV: 7 -0.132731266247E+04 -0.81299E-04 -0.39818E-03 1632 0.709E-02 0.133E-01 DAV: 8 -0.132731271525E+04 -0.52783E-04 -0.64136E-04 1728 0.356E-02 86 F= -.13462169E+04 E0= -.13461788E+04 d E =-.143498E+00 curvature: -3.27 expect dE=-0.151E+01 dE for cont linesearch -0.117E-03 trial: gam= 1.08015 g(F)= 0.462E+00 g(S)= 0.000E+00 ort =-0.133E-01 (trialstep = 0.243E+00) search vector abs. value= 0.620E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132732569084E+04 -0.13028E-01 -0.30307E+01 1408 0.688E+00 0.205E+00 DAV: 2 -0.132748587563E+04 -0.16018E+00 -0.13611E+00 1664 0.112E+00 0.289E+00 DAV: 3 -0.132751282618E+04 -0.26951E-01 -0.18447E+00 1664 0.358E-01 0.304E+00 DAV: 4 -0.132739596287E+04 0.11686E+00 -0.26060E-02 1568 0.204E-01 0.525E-01 DAV: 5 -0.132739534098E+04 0.62189E-03 -0.16806E-02 1600 0.168E-01 0.185E-01 DAV: 6 -0.132739539671E+04 -0.55731E-04 -0.23277E-03 1728 0.680E-02 0.108E-01 DAV: 7 -0.132739543923E+04 -0.42526E-04 -0.53928E-04 1536 0.313E-02 87 F= -.13462925E+04 E0= -.13462543E+04 d E =-.756050E-01 trial-energy change: -0.075605 1 .order -0.077306 -0.108693 -0.045920 step: 0.5141(harm= 0.4209) dis= 0.03418 next Energy= -1346.315734 (dE=-0.988E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132733154947E+04 0.63847E-01 -0.37705E+01 1408 0.767E+00 0.228E+00 DAV: 2 -0.132752177591E+04 -0.19023E+00 -0.16526E+00 1600 0.125E+00 0.314E+00 DAV: 3 -0.132756077123E+04 -0.38995E-01 -0.21743E+00 1664 0.403E-01 0.312E+00 DAV: 4 -0.132741926187E+04 0.14151E+00 -0.32023E-02 1568 0.221E-01 0.591E-01 DAV: 5 -0.132742206912E+04 -0.28072E-02 -0.65672E-02 1728 0.186E-01 0.795E-01 DAV: 6 -0.132741941384E+04 0.26553E-02 -0.69023E-02 1632 0.906E-02 0.453E-01 DAV: 7 -0.132742090770E+04 -0.14939E-02 -0.51444E-02 1632 0.514E-02 0.645E-01 DAV: 8 -0.132741875853E+04 0.21492E-02 -0.38440E-02 1280 0.359E-02 0.283E-01 DAV: 9 -0.132741831683E+04 0.44170E-03 -0.13970E-04 1280 0.175E-02 0.183E-02 DAV: 10 -0.132741837419E+04 -0.57362E-04 -0.37871E-05 1056 0.882E-03 88 F= -.13463071E+04 E0= -.13462688E+04 d E =-.902113E-01 curvature: -2.12 expect dE=-0.107E+01 dE for cont linesearch -0.212E-02 trial: gam= 1.13044 g(F)= 0.505E+00 g(S)= 0.000E+00 ort =-0.789E-01 (trialstep = 0.223E+00) search vector abs. value= 0.825E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132742715019E+04 -0.88334E-02 -0.35086E+01 1408 0.743E+00 0.173E+00 DAV: 2 -0.132763514386E+04 -0.20799E+00 -0.17329E+00 1600 0.120E+00 0.367E+00 DAV: 3 -0.132756143572E+04 0.73708E-01 -0.14131E+00 1664 0.351E-01 0.252E+00 DAV: 4 -0.132750611481E+04 0.55321E-01 -0.52538E-02 1600 0.171E-01 0.643E-01 DAV: 5 -0.132750829331E+04 -0.21785E-02 -0.32038E-02 1632 0.180E-01 0.838E-01 DAV: 6 -0.132750420477E+04 0.40885E-02 -0.31689E-03 1632 0.807E-02 0.923E-02 DAV: 7 -0.132750445149E+04 -0.24671E-03 -0.77144E-04 1696 0.373E-02 0.173E-01 DAV: 8 -0.132750428845E+04 0.16304E-03 -0.98845E-05 1120 0.164E-02 0.285E-02 DAV: 9 -0.132750433621E+04 -0.47760E-04 -0.78499E-05 1152 0.122E-02 89 F= -.13463838E+04 E0= -.13463456E+04 d E =-.766806E-01 trial-energy change: -0.076681 1 .order -0.076303 -0.092962 -0.059643 step: 0.6233(harm= 0.6233) dis= 0.04741 next Energy= -1346.436784 (dE=-0.130E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132732178572E+04 0.18250E+00 -0.11247E+02 1408 0.133E+01 0.315E+00 DAV: 2 -0.132795654407E+04 -0.63476E+00 -0.67119E+00 1600 0.215E+00 0.667E+00 DAV: 3 -0.132774006513E+04 0.21648E+00 -0.98492E+00 1664 0.637E-01 0.324E+00 DAV: 4 -0.132757955743E+04 0.16051E+00 -0.50266E-02 1632 0.292E-01 0.130E+00 DAV: 5 -0.132761925427E+04 -0.39697E-01 -0.70392E-01 1728 0.318E-01 0.209E+00 DAV: 6 -0.132757205727E+04 0.47197E-01 -0.26107E-01 1600 0.185E-01 0.457E-01 DAV: 7 -0.132757363838E+04 -0.15811E-02 -0.41478E-02 1600 0.682E-02 0.634E-01 DAV: 8 -0.132757119146E+04 0.24469E-02 -0.22344E-02 1504 0.343E-02 0.103E-01 DAV: 9 -0.132757122449E+04 -0.33032E-04 -0.22178E-04 1344 0.190E-02 90 F= -.13464333E+04 E0= -.13463954E+04 d E =-.126244E+00 curvature: -6.18 expect dE=-0.289E+01 dE for cont linesearch -0.732E-04 trial: gam= 0.53905 g(F)= 0.467E+00 g(S)= 0.000E+00 ort =-0.989E-02 (trialstep = 0.303E+00) search vector abs. value= 0.285E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132762120376E+04 -0.50012E-01 -0.25490E+01 1408 0.653E+00 0.248E+00 DAV: 2 -0.132784943782E+04 -0.22823E+00 -0.20849E+00 1600 0.111E+00 0.438E+00 DAV: 3 -0.132779422334E+04 0.55214E-01 -0.34705E+00 1600 0.414E-01 0.294E+00 DAV: 4 -0.132767860980E+04 0.11561E+00 -0.26714E-02 1568 0.218E-01 0.663E-01 DAV: 5 -0.132768431395E+04 -0.57041E-02 -0.12615E-01 1664 0.181E-01 0.106E+00 DAV: 6 -0.132767925428E+04 0.50597E-02 -0.12352E-01 1632 0.957E-02 0.605E-01 DAV: 7 -0.132767903949E+04 0.21479E-03 -0.32206E-02 1568 0.512E-02 0.570E-01 DAV: 8 -0.132767707128E+04 0.19682E-02 -0.15150E-02 1184 0.275E-02 0.846E-02 DAV: 9 -0.132767707810E+04 -0.68228E-05 -0.93647E-05 1152 0.123E-02 91 F= -.13465312E+04 E0= -.13464932E+04 d E =-.978603E-01 trial-energy change: -0.097860 1 .order -0.097825 -0.140111 -0.055539 step: 0.5027(harm= 0.5027) dis= 0.02396 next Energy= -1346.549405 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132767605028E+04 0.10210E-02 -0.10994E+01 1408 0.429E+00 0.160E+00 DAV: 2 -0.132776593316E+04 -0.89883E-01 -0.77093E-01 1600 0.722E-01 0.231E+00 DAV: 3 -0.132777081730E+04 -0.48841E-02 -0.12770E+00 1600 0.265E-01 0.261E+00 DAV: 4 -0.132770094783E+04 0.69869E-01 -0.15387E-02 1568 0.161E-01 0.428E-01 DAV: 5 -0.132770235472E+04 -0.14069E-02 -0.78254E-03 1600 0.120E-01 0.580E-01 DAV: 6 -0.132770028288E+04 0.20718E-02 -0.11554E-03 1568 0.512E-02 0.772E-02 DAV: 7 -0.132770039907E+04 -0.11618E-03 -0.47973E-04 1408 0.279E-02 0.141E-01 DAV: 8 -0.132770029384E+04 0.10523E-03 -0.53661E-05 1056 0.126E-02 0.232E-02 DAV: 9 -0.132770033901E+04 -0.45173E-04 -0.32617E-05 1024 0.884E-03 92 F= -.13465491E+04 E0= -.13465113E+04 d E =-.115795E+00 curvature: -1.55 expect dE=-0.721E+00 dE for cont linesearch -0.171E-05 trial: gam= 1.01858 g(F)= 0.464E+00 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.286E+00) search vector abs. value= 0.342E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132775462910E+04 -0.54335E-01 -0.24022E+01 1408 0.635E+00 0.197E+00 DAV: 2 -0.132795435705E+04 -0.19973E+00 -0.17029E+00 1632 0.106E+00 0.386E+00 DAV: 3 -0.132787026346E+04 0.84094E-01 -0.16056E+00 1600 0.351E-01 0.255E+00 DAV: 4 -0.132780662252E+04 0.63641E-01 -0.19642E-02 1568 0.189E-01 0.547E-01 DAV: 5 -0.132780715369E+04 -0.53117E-03 -0.11746E-02 1632 0.147E-01 0.560E-01 DAV: 6 -0.132780543665E+04 0.17170E-02 -0.20826E-03 1664 0.704E-02 0.154E-01 DAV: 7 -0.132780550462E+04 -0.67969E-04 -0.50635E-04 1536 0.321E-02 93 F= -.13466501E+04 E0= -.13466128E+04 d E =-.101011E+00 trial-energy change: -0.101011 1 .order -0.101402 -0.132406 -0.070397 step: 0.6114(harm= 0.6114) dis= 0.03573 next Energy= -1346.690501 (dE=-0.141E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132777978769E+04 0.25649E-01 -0.30979E+01 1408 0.721E+00 0.220E+00 DAV: 2 -0.132798528444E+04 -0.20550E+00 -0.18675E+00 1632 0.120E+00 0.358E+00 DAV: 3 -0.132794519120E+04 0.40093E-01 -0.19449E+00 1632 0.389E-01 0.279E+00 DAV: 4 -0.132784708541E+04 0.98106E-01 -0.26848E-02 1536 0.214E-01 0.504E-01 DAV: 5 -0.132784619600E+04 0.88941E-03 -0.15936E-02 1696 0.165E-01 0.187E-01 DAV: 6 -0.132784617791E+04 0.18092E-04 -0.21688E-03 1792 0.747E-02 0.100E-01 DAV: 7 -0.132784620761E+04 -0.29700E-04 -0.47391E-04 1568 0.307E-02 94 F= -.13466858E+04 E0= -.13466480E+04 d E =-.136614E+00 curvature: -2.26 expect dE=-0.142E+01 dE for cont linesearch -0.216E-03 trial: gam= 1.38369 g(F)= 0.626E+00 g(S)= 0.000E+00 ort =-0.181E-01 (trialstep = 0.169E+00) search vector abs. value= 0.713E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132790126221E+04 -0.55084E-01 -0.16147E+01 1408 0.515E+00 0.142E+00 DAV: 2 -0.132806374045E+04 -0.16248E+00 -0.14114E+00 1600 0.865E-01 0.327E+00 DAV: 3 -0.132796170932E+04 0.10203E+00 -0.95817E-01 1632 0.290E-01 0.178E+00 DAV: 4 -0.132793936889E+04 0.22340E-01 -0.27126E-02 1568 0.134E-01 0.673E-01 DAV: 5 -0.132794471312E+04 -0.53442E-02 -0.20522E-02 1600 0.129E-01 0.107E+00 DAV: 6 -0.132793712095E+04 0.75922E-02 -0.21308E-03 1632 0.676E-02 0.675E-02 DAV: 7 -0.132793723173E+04 -0.11078E-03 -0.51453E-04 1504 0.301E-02 0.940E-02 DAV: 8 -0.132793720612E+04 0.25611E-04 -0.51864E-05 1088 0.119E-02 95 F= -.13467738E+04 E0= -.13467362E+04 d E =-.880858E-01 trial-energy change: -0.088086 1 .order -0.087772 -0.101350 -0.074195 step: 0.6295(harm= 0.6295) dis= 0.05721 next Energy= -1346.874883 (dE=-0.189E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132778254983E+04 0.15468E+00 -0.12029E+02 1408 0.141E+01 0.386E+00 DAV: 2 -0.132872292173E+04 -0.94037E+00 -0.10603E+01 1632 0.233E+00 0.745E+00 DAV: 3 -0.132823267018E+04 0.49025E+00 -0.12455E+01 1600 0.752E-01 0.311E+00 DAV: 4 -0.132806221097E+04 0.17046E+00 -0.69178E-02 1536 0.344E-01 0.147E+00 DAV: 5 -0.132812724472E+04 -0.65034E-01 -0.11362E+00 1664 0.328E-01 0.243E+00 DAV: 6 -0.132805191519E+04 0.75330E-01 -0.33945E-01 1568 0.204E-01 0.440E-01 DAV: 7 -0.132805481102E+04 -0.28958E-02 -0.31036E-02 1600 0.821E-02 0.771E-01 DAV: 8 -0.132805129858E+04 0.35124E-02 -0.21358E-02 1664 0.434E-02 0.169E-01 DAV: 9 -0.132805119899E+04 0.99595E-04 -0.24400E-04 1344 0.218E-02 96 F= -.13468787E+04 E0= -.13468413E+04 d E =-.192950E+00 curvature: -3.73 expect dE=-0.237E+01 dE for cont linesearch -0.275E-04 trial: gam= 0.89086 g(F)= 0.634E+00 g(S)= 0.000E+00 ort = 0.724E-02 (trialstep = 0.261E+00) search vector abs. value= 0.630E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132810298196E+04 -0.51683E-01 -0.38207E+01 1408 0.789E+00 0.198E+00 DAV: 2 -0.132847922261E+04 -0.37624E+00 -0.40353E+00 1600 0.132E+00 0.584E+00 DAV: 3 -0.132822050600E+04 0.25872E+00 -0.45218E+00 1632 0.411E-01 0.199E+00 DAV: 4 -0.132818677390E+04 0.33732E-01 -0.17800E-02 1536 0.181E-01 0.616E-01 DAV: 5 -0.132818620663E+04 0.56728E-03 -0.12870E-02 1600 0.156E-01 0.508E-01 DAV: 6 -0.132818504645E+04 0.11602E-02 -0.25939E-03 1664 0.730E-02 0.108E-01 DAV: 7 -0.132818515422E+04 -0.10777E-03 -0.41789E-04 1664 0.291E-02 0.115E-01 DAV: 8 -0.132818512066E+04 0.33561E-04 -0.68624E-05 1056 0.127E-02 97 F= -.13470061E+04 E0= -.13469689E+04 d E =-.127419E+00 trial-energy change: -0.127419 1 .order -0.127471 -0.167113 -0.087828 step: 0.5498(harm= 0.5498) dis= 0.04890 next Energy= -1347.054819 (dE=-0.176E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132814079040E+04 0.44364E-01 -0.46879E+01 1408 0.875E+00 0.216E+00 DAV: 2 -0.132853717931E+04 -0.39639E+00 -0.42805E+00 1600 0.145E+00 0.581E+00 DAV: 3 -0.132829228222E+04 0.24490E+00 -0.48586E+00 1600 0.434E-01 0.222E+00 DAV: 4 -0.132824385144E+04 0.48431E-01 -0.22035E-02 1536 0.201E-01 0.600E-01 DAV: 5 -0.132824230791E+04 0.15435E-02 -0.16791E-02 1632 0.174E-01 0.303E-01 DAV: 6 -0.132824226534E+04 0.42566E-04 -0.28756E-03 1728 0.781E-02 0.112E-01 DAV: 7 -0.132824234797E+04 -0.82629E-04 -0.46152E-04 1632 0.305E-02 98 F= -.13470558E+04 E0= -.13470193E+04 d E =-.177079E+00 curvature: -2.70 expect dE=-0.133E+01 dE for cont linesearch -0.406E-04 trial: gam= 0.81254 g(F)= 0.492E+00 g(S)= 0.000E+00 ort = 0.972E-02 (trialstep = 0.319E+00) search vector abs. value= 0.467E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132826431145E+04 -0.22046E-01 -0.45138E+01 1408 0.861E+00 0.268E+00 DAV: 2 -0.132854130472E+04 -0.27699E+00 -0.26818E+00 1600 0.139E+00 0.395E+00 DAV: 3 -0.132850037442E+04 0.40930E-01 -0.26743E+00 1600 0.451E-01 0.268E+00 DAV: 4 -0.132836736402E+04 0.13301E+00 -0.35473E-02 1536 0.227E-01 0.968E-01 DAV: 5 -0.132840614029E+04 -0.38776E-01 -0.62282E-01 1568 0.211E-01 0.225E+00 DAV: 6 -0.132836701675E+04 0.39124E-01 -0.47073E-01 1536 0.158E-01 0.871E-01 DAV: 7 -0.132836177507E+04 0.52417E-02 -0.16897E-03 1504 0.537E-02 0.909E-02 DAV: 8 -0.132836183569E+04 -0.60624E-04 -0.25172E-04 1408 0.189E-02 99 F= -.13471688E+04 E0= -.13471326E+04 d E =-.113025E+00 trial-energy change: -0.113025 1 .order -0.112622 -0.159419 -0.065825 step: 0.5334(harm= 0.5427) dis= 0.04329 next Energy= -1347.191117 (dE=-0.135E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132834578143E+04 0.15994E-01 -0.20512E+01 1408 0.580E+00 0.181E+00 DAV: 2 -0.132847872788E+04 -0.13295E+00 -0.12994E+00 1568 0.932E-01 0.267E+00 DAV: 3 -0.132846894151E+04 0.97864E-02 -0.15481E+00 1600 0.305E-01 0.237E+00 DAV: 4 -0.132839070513E+04 0.78236E-01 -0.18845E-02 1504 0.164E-01 0.386E-01 DAV: 5 -0.132839179864E+04 -0.10935E-02 -0.11695E-02 1728 0.135E-01 0.524E-01 DAV: 6 -0.132839053940E+04 0.12592E-02 -0.17838E-03 1568 0.630E-02 0.242E-01 DAV: 7 -0.132839071486E+04 -0.17546E-03 -0.57551E-04 1408 0.320E-02 0.283E-01 DAV: 8 -0.132839062516E+04 0.89698E-04 -0.23673E-04 1088 0.228E-02 100 F= -.13471932E+04 E0= -.13471584E+04 d E =-.137385E+00 curvature: -2.53 expect dE=-0.128E+01 dE for cont linesearch -0.237E-03 trial: gam= 1.02224 g(F)= 0.507E+00 g(S)= 0.000E+00 ort = 0.209E-01 (trialstep = 0.311E+00) search vector abs. value= 0.543E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132842267585E+04 -0.31961E-01 -0.46153E+01 1408 0.862E+00 0.233E+00 DAV: 2 -0.132876072230E+04 -0.33805E+00 -0.34982E+00 1600 0.141E+00 0.493E+00 DAV: 3 -0.132859450111E+04 0.16622E+00 -0.33267E+00 1632 0.437E-01 0.236E+00 DAV: 4 -0.132852307109E+04 0.71430E-01 -0.24331E-02 1536 0.211E-01 0.573E-01 DAV: 5 -0.132852337380E+04 -0.30271E-03 -0.20944E-02 1696 0.190E-01 0.546E-01 DAV: 6 -0.132852258625E+04 0.78755E-03 -0.36634E-03 1600 0.890E-02 0.349E-01 DAV: 7 -0.132852235411E+04 0.23214E-03 -0.76858E-04 1536 0.391E-02 0.283E-01 DAV: 8 -0.132852221540E+04 0.13871E-03 -0.25776E-04 1120 0.219E-02 0.222E-01 DAV: 9 -0.132852194351E+04 0.27189E-03 -0.10593E-04 1120 0.168E-02 0.326E-02 DAV: 10 -0.132852197585E+04 -0.32342E-04 -0.29608E-05 1056 0.815E-03 101 F= -.13473162E+04 E0= -.13472801E+04 d E =-.123052E+00 trial-energy change: -0.123052 1 .order -0.123136 -0.164333 -0.081938 step: 0.6202(harm= 0.6202) dis= 0.05596 next Energy= -1347.357044 (dE=-0.164E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132847429620E+04 0.47647E-01 -0.45582E+01 1408 0.857E+00 0.231E+00 DAV: 2 -0.132881244059E+04 -0.33814E+00 -0.35060E+00 1632 0.141E+00 0.492E+00 DAV: 3 -0.132864175962E+04 0.17068E+00 -0.32592E+00 1632 0.435E-01 0.233E+00 DAV: 4 -0.132857287626E+04 0.68883E-01 -0.24641E-02 1536 0.212E-01 0.568E-01 DAV: 5 -0.132857297516E+04 -0.98894E-04 -0.20286E-02 1664 0.187E-01 0.523E-01 DAV: 6 -0.132857229447E+04 0.68068E-03 -0.35599E-03 1664 0.878E-02 0.340E-01 DAV: 7 -0.132857209611E+04 0.19836E-03 -0.70400E-04 1536 0.379E-02 0.286E-01 DAV: 8 -0.132857193276E+04 0.16335E-03 -0.26123E-04 1152 0.215E-02 0.218E-01 DAV: 9 -0.132857165780E+04 0.27496E-03 -0.91780E-05 1056 0.161E-02 0.231E-02 DAV: 10 -0.132857169205E+04 -0.34249E-04 -0.31451E-05 1056 0.815E-03 102 F= -.13473575E+04 E0= -.13473214E+04 d E =-.164292E+00 curvature: -3.19 expect dE=-0.195E+01 dE for cont linesearch -0.371E-05 trial: gam= 1.22018 g(F)= 0.611E+00 g(S)= 0.000E+00 ort =-0.251E-02 (trialstep = 0.233E+00) search vector abs. value= 0.869E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132859646451E+04 -0.24807E-01 -0.41613E+01 1408 0.812E+00 0.224E+00 DAV: 2 -0.132888058531E+04 -0.28412E+00 -0.27929E+00 1632 0.133E+00 0.407E+00 DAV: 3 -0.132876273120E+04 0.11785E+00 -0.19695E+00 1600 0.400E-01 0.235E+00 DAV: 4 -0.132868765092E+04 0.75080E-01 -0.24957E-02 1536 0.215E-01 0.531E-01 DAV: 5 -0.132868734563E+04 0.30530E-03 -0.18569E-02 1664 0.177E-01 0.319E-01 DAV: 6 -0.132868729493E+04 0.50696E-04 -0.28916E-03 1664 0.796E-02 0.233E-01 DAV: 7 -0.132868734723E+04 -0.52301E-04 -0.48671E-04 1536 0.328E-02 103 F= -.13474649E+04 E0= -.13474279E+04 d E =-.107474E+00 trial-energy change: -0.107474 1 .order -0.105991 -0.141556 -0.070425 step: 0.4212(harm= 0.4637) dis= 0.04895 next Energy= -1347.494148 (dE=-0.137E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132867240296E+04 0.14892E-01 -0.27162E+01 1408 0.655E+00 0.191E+00 DAV: 2 -0.132899013260E+04 -0.31773E+00 -0.33665E+00 1600 0.111E+00 0.516E+00 DAV: 3 -0.132875890480E+04 0.23123E+00 -0.29641E+00 1600 0.372E-01 0.178E+00 DAV: 4 -0.132873081233E+04 0.28092E-01 -0.15021E-02 1536 0.174E-01 0.575E-01 DAV: 5 -0.132873100712E+04 -0.19479E-03 -0.10188E-02 1632 0.130E-01 0.502E-01 DAV: 6 -0.132872963833E+04 0.13688E-02 -0.17039E-03 1632 0.643E-02 0.137E-01 DAV: 7 -0.132872969959E+04 -0.61259E-04 -0.38107E-04 1600 0.257E-02 104 F= -.13475005E+04 E0= -.13474653E+04 d E =-.143077E+00 curvature: -3.20 expect dE=-0.101E+01 dE for cont linesearch -0.140E-02 trial: gam= 0.35695 g(F)= 0.316E+00 g(S)= 0.000E+00 ort = 0.615E-01 (trialstep = 0.271E+00) search vector abs. value= 0.147E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132878534567E+04 -0.55707E-01 -0.11460E+01 1408 0.431E+00 0.131E+00 DAV: 2 -0.132882046973E+04 -0.35124E-01 -0.36377E-01 1632 0.683E-01 0.135E+00 DAV: 3 -0.132889052206E+04 -0.70052E-01 -0.32986E-01 1600 0.221E-01 0.231E+00 DAV: 4 -0.132881070684E+04 0.79815E-01 -0.16055E-02 1504 0.144E-01 0.649E-01 DAV: 5 -0.132881946821E+04 -0.87614E-02 -0.12524E-01 1632 0.121E-01 0.133E+00 DAV: 6 -0.132880913414E+04 0.10334E-01 -0.10166E-01 1536 0.810E-02 0.403E-01 DAV: 7 -0.132880806480E+04 0.10693E-02 -0.49462E-04 1408 0.302E-02 0.716E-02 DAV: 8 -0.132880805940E+04 0.53919E-05 -0.10896E-04 1184 0.136E-02 105 F= -.13475741E+04 E0= -.13475383E+04 d E =-.735930E-01 trial-energy change: -0.073593 1 .order -0.073411 -0.091551 -0.055270 step: 0.6829(harm= 0.6829) dis= 0.03297 next Energy= -1347.616046 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132880516149E+04 0.29033E-02 -0.26557E+01 1408 0.655E+00 0.200E+00 DAV: 2 -0.132889442340E+04 -0.89262E-01 -0.98144E-01 1632 0.104E+00 0.221E+00 DAV: 3 -0.132899832571E+04 -0.10390E+00 -0.15139E+00 1568 0.335E-01 0.249E+00 DAV: 4 -0.132887161862E+04 0.12671E+00 -0.30814E-02 1536 0.202E-01 0.135E+00 DAV: 5 -0.132891362424E+04 -0.42006E-01 -0.93803E-01 1600 0.204E-01 0.247E+00 DAV: 6 -0.132885783955E+04 0.55785E-01 -0.38906E-01 1536 0.154E-01 0.375E-01 DAV: 7 -0.132885698445E+04 0.85510E-03 -0.14537E-03 1632 0.469E-02 0.103E-01 DAV: 8 -0.132885693830E+04 0.46155E-04 -0.37282E-04 1472 0.248E-02 106 F= -.13476156E+04 E0= -.13475799E+04 d E =-.115042E+00 curvature: -1.48 expect dE=-0.780E+00 dE for cont linesearch -0.378E-05 trial: gam= 1.78442 g(F)= 0.527E+00 g(S)= 0.000E+00 ort =-0.194E-02 (trialstep = 0.998E-01) search vector abs. value= 0.519E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132889649209E+04 -0.39508E-01 -0.54479E+00 1408 0.296E+00 0.104E+00 DAV: 2 -0.132891101616E+04 -0.14524E-01 -0.14256E-01 1728 0.461E-01 0.631E-01 DAV: 3 -0.132897947250E+04 -0.68456E-01 -0.75636E-01 1632 0.154E-01 0.259E+00 DAV: 4 -0.132890802331E+04 0.71449E-01 -0.27896E-01 1536 0.121E-01 0.189E-01 DAV: 5 -0.132890821084E+04 -0.18754E-03 -0.35160E-03 1696 0.736E-02 0.185E-01 DAV: 6 -0.132890802193E+04 0.18892E-03 -0.47508E-04 1664 0.318E-02 0.431E-02 DAV: 7 -0.132890806073E+04 -0.38799E-04 -0.11080E-04 1120 0.139E-02 107 F= -.13476627E+04 E0= -.13476275E+04 d E =-.471640E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.047164 1 .order -0.047133 -0.052207 -0.042059 step: 0.3992(harm= 0.5134) dis= 0.03613 next Energy= -1347.749866 (dE=-0.134E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132889973230E+04 0.82896E-02 -0.49001E+01 1408 0.888E+00 0.307E+00 DAV: 2 -0.132903351607E+04 -0.13378E+00 -0.14788E+00 1696 0.139E+00 0.203E+00 DAV: 3 -0.132928047033E+04 -0.24695E+00 -0.18701E+00 1664 0.484E-01 0.272E+00 DAV: 4 -0.132905219543E+04 0.22827E+00 -0.73315E-02 1568 0.287E-01 0.207E+00 DAV: 5 -0.132910208934E+04 -0.49894E-01 -0.19538E+00 1600 0.296E-01 0.274E+00 DAV: 6 -0.132900362686E+04 0.98462E-01 -0.50104E-01 1536 0.222E-01 0.510E-01 DAV: 7 -0.132900206182E+04 0.15650E-02 -0.34444E-03 1568 0.687E-02 0.109E-01 DAV: 8 -0.132900203305E+04 0.28771E-04 -0.67248E-04 1664 0.356E-02 108 F= -.13477446E+04 E0= -.13477089E+04 d E =-.129045E+00 curvature: -2.35 expect dE=-0.652E+00 dE for cont linesearch -0.684E-02 ZBRENT: extrapolating opt : 0.5223 next Energy= -1347.752183 (dE=-0.137E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132899723291E+04 0.48289E-02 -0.82836E+00 1408 0.366E+00 0.126E+00 DAV: 2 -0.132902032350E+04 -0.23091E-01 -0.21832E-01 1696 0.571E-01 0.842E-01 DAV: 3 -0.132911566672E+04 -0.95343E-01 -0.11439E+00 1632 0.193E-01 0.275E+00 DAV: 4 -0.132901514077E+04 0.10053E+00 -0.25594E-01 1568 0.149E-01 0.317E-01 DAV: 5 -0.132901645872E+04 -0.13179E-02 -0.61852E-03 1696 0.954E-02 0.491E-01 DAV: 6 -0.132901493950E+04 0.15192E-02 -0.11161E-03 1600 0.479E-02 0.136E-01 DAV: 7 -0.132901515470E+04 -0.21520E-03 -0.27589E-04 1184 0.217E-02 0.209E-01 DAV: 8 -0.132901489541E+04 0.25929E-03 -0.75711E-05 1056 0.122E-02 0.554E-02 DAV: 9 -0.132901491029E+04 -0.14882E-04 -0.21505E-05 1056 0.736E-03 109 F= -.13477525E+04 E0= -.13477174E+04 d E =-.136877E+00 curvature: -2.60 expect dE=-0.980E+00 dE for cont linesearch -0.116E-04 trial: gam= 0.58080 g(F)= 0.377E+00 g(S)= 0.000E+00 ort = 0.482E-02 (trialstep = 0.184E+00) search vector abs. value= 0.213E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132906254787E+04 -0.47652E-01 -0.69216E+00 1408 0.326E+00 0.885E-01 DAV: 2 -0.132908207864E+04 -0.19531E-01 -0.18401E-01 1664 0.527E-01 0.909E-01 DAV: 3 -0.132911563185E+04 -0.33553E-01 -0.14499E-02 1600 0.143E-01 0.189E+00 DAV: 4 -0.132907710595E+04 0.38526E-01 -0.78310E-03 1536 0.107E-01 0.293E-01 DAV: 5 -0.132907775353E+04 -0.64758E-03 -0.35162E-03 1664 0.757E-02 0.400E-01 DAV: 6 -0.132907698446E+04 0.76907E-03 -0.72719E-04 1568 0.413E-02 0.170E-01 DAV: 7 -0.132907691411E+04 0.70354E-04 -0.15832E-04 1056 0.180E-02 110 F= -.13478101E+04 E0= -.13477741E+04 d E =-.576938E-01 trial-energy change: -0.057694 1 .order -0.057122 -0.069901 -0.044344 step: 0.4281(harm= 0.5040) dis= 0.02314 next Energy= -1347.840801 (dE=-0.883E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132909396212E+04 -0.16978E-01 -0.12112E+01 1408 0.432E+00 0.117E+00 DAV: 2 -0.132912660276E+04 -0.32641E-01 -0.32269E-01 1664 0.697E-01 0.108E+00 DAV: 3 -0.132918461217E+04 -0.58009E-01 -0.25496E-02 1568 0.189E-01 0.217E+00 DAV: 4 -0.132911999871E+04 0.64613E-01 -0.13943E-02 1536 0.140E-01 0.453E-01 DAV: 5 -0.132912401908E+04 -0.40204E-02 -0.67594E-03 1664 0.105E-01 0.897E-01 DAV: 6 -0.132912089091E+04 0.31282E-02 -0.25088E-03 1536 0.692E-02 0.515E-01 DAV: 7 -0.132911925145E+04 0.16395E-02 -0.62224E-04 1376 0.348E-02 0.185E-01 DAV: 8 -0.132911905872E+04 0.19273E-03 -0.75517E-05 1152 0.118E-02 0.543E-02 DAV: 9 -0.132911905010E+04 0.86223E-05 -0.19987E-05 1056 0.673E-03 111 F= -.13478465E+04 E0= -.13478111E+04 d E =-.940238E-01 curvature: -1.34 expect dE=-0.354E+00 dE for cont linesearch -0.209E-02 ZBRENT: extrapolating opt : 0.5051 next Energy= -1347.848704 (dE=-0.962E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132912054242E+04 -0.14837E-02 -0.12105E+00 1408 0.137E+00 0.368E-01 DAV: 2 -0.132912333324E+04 -0.27908E-02 -0.32396E-02 1664 0.221E-01 0.203E-01 DAV: 3 -0.132912621098E+04 -0.28777E-02 -0.12581E-03 1664 0.499E-02 0.708E-01 DAV: 4 -0.132912318166E+04 0.30293E-02 -0.69077E-04 1216 0.307E-02 0.155E-01 DAV: 5 -0.132912305533E+04 0.12633E-03 -0.36341E-04 1408 0.269E-02 0.346E-02 DAV: 6 -0.132912306213E+04 -0.67921E-05 -0.69115E-05 1088 0.145E-02 112 F= -.13478486E+04 E0= -.13478133E+04 d E =-.961800E-01 curvature: -1.42 expect dE=-0.512E+00 dE for cont linesearch -0.582E-05 trial: gam= 0.98372 g(F)= 0.360E+00 g(S)= 0.000E+00 ort =-0.295E-02 (trialstep = 0.219E+00) search vector abs. value= 0.242E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132917011182E+04 -0.47056E-01 -0.12662E+01 1408 0.444E+00 0.119E+00 DAV: 2 -0.132919827390E+04 -0.28162E-01 -0.31320E-01 1632 0.676E-01 0.576E-01 DAV: 3 -0.132922704816E+04 -0.28774E-01 -0.30190E-01 1568 0.156E-01 0.208E+00 DAV: 4 -0.132919631305E+04 0.30735E-01 -0.25629E-01 1536 0.939E-02 0.391E-01 DAV: 5 -0.132919552073E+04 0.79232E-03 -0.54041E-03 1664 0.103E-01 0.950E-02 DAV: 6 -0.132919551996E+04 0.77319E-06 -0.10189E-03 1728 0.441E-02 0.481E-02 DAV: 7 -0.132919551969E+04 0.26234E-06 -0.23292E-04 1280 0.200E-02 113 F= -.13479148E+04 E0= -.13478793E+04 d E =-.661410E-01 trial-energy change: -0.066141 1 .order -0.065374 -0.078232 -0.052515 step: 0.5312(harm= 0.6667) dis= 0.02821 next Energy= -1347.954384 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132920209486E+04 -0.65749E-02 -0.25669E+01 1408 0.631E+00 0.170E+00 DAV: 2 -0.132925937643E+04 -0.57282E-01 -0.63434E-01 1600 0.962E-01 0.834E-01 DAV: 3 -0.132931834501E+04 -0.58969E-01 -0.62521E-01 1568 0.225E-01 0.257E+00 DAV: 4 -0.132925509045E+04 0.63255E-01 -0.39057E-01 1568 0.137E-01 0.533E-01 DAV: 5 -0.132925366191E+04 0.14285E-02 -0.11056E-02 1696 0.147E-01 0.160E-01 DAV: 6 -0.132925359969E+04 0.62228E-04 -0.20531E-03 1728 0.620E-02 0.705E-02 DAV: 7 -0.132925359593E+04 0.37531E-05 -0.46563E-04 1440 0.280E-02 114 F= -.13479638E+04 E0= -.13479280E+04 d E =-.115120E+00 curvature: -2.05 expect dE=-0.644E+00 dE for cont linesearch -0.456E-02 ZBRENT: extrapolating opt : 0.6688 next Energy= -1347.968796 (dE=-0.120E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132925269249E+04 0.90720E-03 -0.49852E+00 1408 0.279E+00 0.751E-01 DAV: 2 -0.132926371485E+04 -0.11022E-01 -0.12404E-01 1568 0.425E-01 0.333E-01 DAV: 3 -0.132926338633E+04 0.32852E-03 -0.28670E-03 1792 0.784E-02 0.320E-01 DAV: 4 -0.132926765623E+04 -0.42699E-02 -0.16164E-03 1536 0.463E-02 0.824E-01 DAV: 5 -0.132926286072E+04 0.47955E-02 -0.21908E-03 1504 0.682E-02 0.659E-02 DAV: 6 -0.132926285505E+04 0.56677E-05 -0.43791E-04 1696 0.290E-02 115 F= -.13479690E+04 E0= -.13479333E+04 d E =-.120343E+00 curvature: -2.27 expect dE=-0.105E+01 dE for cont linesearch -0.643E-05 trial: gam= 1.22819 g(F)= 0.462E+00 g(S)= 0.000E+00 ort = 0.262E-02 (trialstep = 0.182E+00) search vector abs. value= 0.412E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132930835935E+04 -0.45499E-01 -0.14967E+01 1408 0.483E+00 0.114E+00 DAV: 2 -0.132935443688E+04 -0.46078E-01 -0.37722E-01 1664 0.742E-01 0.141E+00 DAV: 3 -0.132939968079E+04 -0.45244E-01 -0.97540E-01 1600 0.201E-01 0.251E+00 DAV: 4 -0.132933827293E+04 0.61408E-01 -0.27295E-01 1568 0.139E-01 0.297E-01 DAV: 5 -0.132933802906E+04 0.24386E-03 -0.76836E-03 1600 0.112E-01 0.149E-01 DAV: 6 -0.132933794806E+04 0.81003E-04 -0.11053E-03 1696 0.507E-02 0.579E-02 DAV: 7 -0.132933796489E+04 -0.16827E-04 -0.29255E-04 1440 0.223E-02 116 F= -.13480386E+04 E0= -.13480029E+04 d E =-.695929E-01 trial-energy change: -0.069593 1 .order -0.069571 -0.084496 -0.054646 step: 0.5140(harm= 0.5140) dis= 0.03343 next Energy= -1348.088570 (dE=-0.120E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132930305616E+04 0.34892E-01 -0.50118E+01 1408 0.883E+00 0.210E+00 DAV: 2 -0.132945775249E+04 -0.15470E+00 -0.12625E+00 1632 0.136E+00 0.225E+00 DAV: 3 -0.132955714703E+04 -0.99395E-01 -0.27271E+00 1568 0.379E-01 0.328E+00 DAV: 4 -0.132940306461E+04 0.15408E+00 -0.29936E-01 1536 0.245E-01 0.552E-01 DAV: 5 -0.132940390185E+04 -0.83724E-03 -0.25653E-02 1632 0.200E-01 0.601E-01 DAV: 6 -0.132940208810E+04 0.18137E-02 -0.39978E-03 1632 0.983E-02 0.287E-01 DAV: 7 -0.132940262732E+04 -0.53922E-03 -0.14522E-03 1600 0.494E-02 0.386E-01 DAV: 8 -0.132940181728E+04 0.81004E-03 -0.34012E-04 1184 0.266E-02 0.169E-01 DAV: 9 -0.132940171491E+04 0.10237E-03 -0.12265E-04 1120 0.163E-02 0.113E-01 DAV: 10 -0.132940165946E+04 0.55448E-04 -0.36210E-05 1056 0.981E-03 117 F= -.13480921E+04 E0= -.13480565E+04 d E =-.123094E+00 curvature: -2.27 expect dE=-0.670E+00 dE for cont linesearch -0.134E-03 trial: gam= 0.60658 g(F)= 0.295E+00 g(S)= 0.000E+00 ort = 0.156E-01 (trialstep = 0.248E+00) search vector abs. value= 0.183E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132943324468E+04 -0.31530E-01 -0.13090E+01 1408 0.459E+00 0.147E+00 DAV: 2 -0.132947523513E+04 -0.41990E-01 -0.34501E-01 1632 0.721E-01 0.137E+00 DAV: 3 -0.132957250825E+04 -0.97273E-01 -0.15809E+00 1600 0.235E-01 0.280E+00 DAV: 4 -0.132946138290E+04 0.11113E+00 -0.18707E-01 1600 0.175E-01 0.513E-01 DAV: 5 -0.132946551714E+04 -0.41342E-02 -0.10580E-02 1632 0.134E-01 0.874E-01 DAV: 6 -0.132946078541E+04 0.47317E-02 -0.28697E-03 1568 0.714E-02 0.348E-01 DAV: 7 -0.132946020137E+04 0.58404E-03 -0.46983E-04 1440 0.281E-02 0.161E-01 DAV: 8 -0.132946017504E+04 0.26334E-04 -0.99864E-05 1152 0.139E-02 118 F= -.13481473E+04 E0= -.13481108E+04 d E =-.551928E-01 trial-energy change: -0.055193 1 .order -0.054933 -0.075465 -0.034401 step: 0.4559(harm= 0.4559) dis= 0.01794 next Energy= -1348.161414 (dE=-0.693E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132945830631E+04 0.18951E-02 -0.91969E+00 1408 0.385E+00 0.125E+00 DAV: 2 -0.132948918873E+04 -0.30882E-01 -0.24441E-01 1664 0.606E-01 0.123E+00 DAV: 3 -0.132956200816E+04 -0.72819E-01 -0.11846E+00 1632 0.197E-01 0.266E+00 DAV: 4 -0.132947767341E+04 0.84335E-01 -0.23653E-01 1600 0.152E-01 0.338E-01 DAV: 5 -0.132947837444E+04 -0.70103E-03 -0.67153E-03 1664 0.106E-01 0.434E-01 DAV: 6 -0.132947722144E+04 0.11530E-02 -0.12141E-03 1600 0.495E-02 0.142E-01 DAV: 7 -0.132947716390E+04 0.57543E-04 -0.19726E-04 1280 0.179E-02 119 F= -.13481615E+04 E0= -.13481264E+04 d E =-.694304E-01 curvature: -1.37 expect dE=-0.312E+00 dE for cont linesearch -0.811E-05 trial: gam= 0.83045 g(F)= 0.228E+00 g(S)= 0.000E+00 ort =-0.329E-02 (trialstep = 0.290E+00) search vector abs. value= 0.148E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132950713823E+04 -0.29917E-01 -0.13969E+01 1408 0.476E+00 0.123E+00 DAV: 2 -0.132956725343E+04 -0.60115E-01 -0.35757E-01 1632 0.734E-01 0.183E+00 DAV: 3 -0.132958719737E+04 -0.19944E-01 -0.99747E-01 1600 0.206E-01 0.242E+00 DAV: 4 -0.132953574431E+04 0.51453E-01 -0.32027E-01 1568 0.144E-01 0.374E-01 DAV: 5 -0.132953561584E+04 0.12848E-03 -0.81486E-03 1568 0.119E-01 0.277E-01 DAV: 6 -0.132953516384E+04 0.45200E-03 -0.15037E-03 1728 0.548E-02 0.723E-02 DAV: 7 -0.132953517949E+04 -0.15652E-04 -0.19751E-04 1312 0.172E-02 120 F= -.13482152E+04 E0= -.13481793E+04 d E =-.536856E-01 trial-energy change: -0.053686 1 .order -0.052305 -0.065106 -0.039505 step: 0.5639(harm= 0.7365) dis= 0.01718 next Energy= -1348.235064 (dE=-0.736E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132954040433E+04 -0.52405E-02 -0.12530E+01 1408 0.451E+00 0.116E+00 DAV: 2 -0.132957068908E+04 -0.30285E-01 -0.31697E-01 1632 0.686E-01 0.786E-01 DAV: 3 -0.132964249752E+04 -0.71808E-01 -0.82096E-01 1600 0.183E-01 0.261E+00 DAV: 4 -0.132956611528E+04 0.76382E-01 -0.29059E-01 1536 0.136E-01 0.291E-01 DAV: 5 -0.132956614740E+04 -0.32119E-04 -0.69820E-03 1664 0.109E-01 0.232E-01 DAV: 6 -0.132956585588E+04 0.29151E-03 -0.11956E-03 1696 0.498E-02 0.703E-02 DAV: 7 -0.132956586134E+04 -0.54589E-05 -0.20269E-04 1344 0.178E-02 121 F= -.13482418E+04 E0= -.13482064E+04 d E =-.803338E-01 curvature: -2.07 expect dE=-0.457E+00 dE for cont linesearch -0.410E-02 ZBRENT: increasing intervall opt : 1.1123 next Energy= -1348.226491 (dE=-0.650E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132945698368E+04 0.10887E+00 -0.50042E+01 1408 0.902E+00 0.230E+00 DAV: 2 -0.132959919079E+04 -0.14221E+00 -0.12659E+00 1600 0.137E+00 0.208E+00 DAV: 3 -0.132977388978E+04 -0.17470E+00 -0.31995E+00 1632 0.386E-01 0.437E+00 DAV: 4 -0.132955920526E+04 0.21468E+00 -0.44800E-01 1568 0.280E-01 0.597E-01 DAV: 5 -0.132955902831E+04 0.17694E-03 -0.31952E-02 1664 0.230E-01 0.423E-01 DAV: 6 -0.132955805157E+04 0.97674E-03 -0.53210E-03 1728 0.104E-01 0.157E-01 DAV: 7 -0.132955809671E+04 -0.45140E-04 -0.96474E-04 1568 0.381E-02 122 F= -.13482262E+04 E0= -.13481912E+04 d E =-.647071E-01 curvature: 7.74 expect dE= 0.640E+01 dE for cont linesearch 0.743E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7352 next Energy= -1348.246481 (dE=-0.850E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132952649166E+04 0.31560E-01 -0.23614E+01 1408 0.619E+00 0.159E+00 DAV: 2 -0.132957880238E+04 -0.52311E-01 -0.59238E-01 1632 0.938E-01 0.744E-01 DAV: 3 -0.132960221254E+04 -0.23410E-01 -0.18613E-02 1632 0.196E-01 0.175E+00 DAV: 4 -0.132957656075E+04 0.25652E-01 -0.93182E-03 1536 0.113E-01 0.696E-01 DAV: 5 -0.132957401637E+04 0.25444E-02 -0.83670E-03 1568 0.132E-01 0.265E-01 DAV: 6 -0.132957367771E+04 0.33866E-03 -0.17635E-03 1728 0.590E-02 0.853E-02 DAV: 7 -0.132957366933E+04 0.83753E-05 -0.22853E-04 1344 0.195E-02 123 F= -.13482472E+04 E0= -.13482116E+04 d E =-.856557E-01 curvature: -0.48 expect dE=-0.168E+00 dE for cont linesearch -0.141E-04 trial: gam= 1.47525 g(F)= 0.348E+00 g(S)= 0.000E+00 ort = 0.656E-02 (trialstep = 0.156E+00) search vector abs. value= 0.360E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132960697364E+04 -0.33296E-01 -0.91771E+00 1408 0.384E+00 0.840E-01 DAV: 2 -0.132964520282E+04 -0.38229E-01 -0.23120E-01 1536 0.588E-01 0.152E+00 DAV: 3 -0.132964651894E+04 -0.13161E-02 -0.38279E-01 1632 0.155E-01 0.173E+00 DAV: 4 -0.132962598890E+04 0.20530E-01 -0.16705E-01 1568 0.100E-01 0.313E-01 DAV: 5 -0.132962577985E+04 0.20906E-03 -0.50200E-03 1600 0.948E-02 0.230E-01 DAV: 6 -0.132962548517E+04 0.29468E-03 -0.84841E-04 1696 0.429E-02 0.583E-02 DAV: 7 -0.132962549038E+04 -0.52145E-05 -0.18790E-04 1280 0.183E-02 124 F= -.13482948E+04 E0= -.13482589E+04 d E =-.476083E-01 trial-energy change: -0.047608 1 .order -0.047910 -0.055909 -0.039911 step: 0.5460(harm= 0.5460) dis= 0.02648 next Energy= -1348.344853 (dE=-0.977E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132957372600E+04 0.51759E-01 -0.57178E+01 1408 0.959E+00 0.210E+00 DAV: 2 -0.132976234172E+04 -0.18862E+00 -0.14457E+00 1568 0.146E+00 0.242E+00 DAV: 3 -0.132982838907E+04 -0.66047E-01 -0.25795E+00 1600 0.389E-01 0.305E+00 DAV: 4 -0.132969276349E+04 0.13563E+00 -0.38502E-01 1568 0.248E-01 0.594E-01 DAV: 5 -0.132969130568E+04 0.14578E-02 -0.29175E-02 1600 0.225E-01 0.245E-01 DAV: 6 -0.132969117497E+04 0.13070E-03 -0.46734E-03 1696 0.995E-02 0.136E-01 DAV: 7 -0.132969125877E+04 -0.83795E-04 -0.11351E-03 1568 0.435E-02 0.111E-01 DAV: 8 -0.132969123027E+04 0.28494E-04 -0.11388E-04 1088 0.195E-02 125 F= -.13483502E+04 E0= -.13483149E+04 d E =-.103062E+00 curvature: -2.74 expect dE=-0.732E+00 dE for cont linesearch -0.449E-03 trial: gam= 0.67204 g(F)= 0.267E+00 g(S)= 0.000E+00 ort = 0.243E-01 (trialstep = 0.234E+00) search vector abs. value= 0.192E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132972782060E+04 -0.36562E-01 -0.11233E+01 1408 0.429E+00 0.123E+00 DAV: 2 -0.132978023638E+04 -0.52416E-01 -0.29219E-01 1600 0.662E-01 0.184E+00 DAV: 3 -0.132979538344E+04 -0.15147E-01 -0.89338E-01 1600 0.200E-01 0.233E+00 DAV: 4 -0.132975068227E+04 0.44701E-01 -0.30854E-01 1568 0.133E-01 0.426E-01 DAV: 5 -0.132975054813E+04 0.13414E-03 -0.80803E-03 1632 0.121E-01 0.301E-01 DAV: 6 -0.132975000452E+04 0.54361E-03 -0.13781E-03 1664 0.524E-02 0.776E-02 DAV: 7 -0.132974998816E+04 0.16362E-04 -0.47161E-04 1472 0.272E-02 126 F= -.13484028E+04 E0= -.13483667E+04 d E =-.525602E-01 trial-energy change: -0.052560 1 .order -0.052293 -0.066309 -0.038278 step: 0.5540(harm= 0.5540) dis= 0.01991 next Energy= -1348.428649 (dE=-0.784E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132974132249E+04 0.86820E-02 -0.20899E+01 1408 0.584E+00 0.165E+00 DAV: 2 -0.132979714423E+04 -0.55822E-01 -0.53414E-01 1632 0.892E-01 0.143E+00 DAV: 3 -0.132990931721E+04 -0.11217E+00 -0.16587E+00 1600 0.270E-01 0.292E+00 DAV: 4 -0.132978378063E+04 0.12554E+00 -0.25111E-01 1600 0.185E-01 0.490E-01 DAV: 5 -0.132978755194E+04 -0.37713E-02 -0.15868E-02 1664 0.157E-01 0.809E-01 DAV: 6 -0.132978332188E+04 0.42301E-02 -0.29474E-03 1600 0.794E-02 0.231E-01 DAV: 7 -0.132978363893E+04 -0.31705E-03 -0.10764E-03 1568 0.402E-02 0.309E-01 DAV: 8 -0.132978333290E+04 0.30602E-03 -0.32551E-04 1184 0.238E-02 0.226E-01 DAV: 9 -0.132978307611E+04 0.25679E-03 -0.11711E-04 1088 0.152E-02 0.962E-02 DAV: 10 -0.132978303431E+04 0.41809E-04 -0.27595E-05 1056 0.785E-03 127 F= -.13484275E+04 E0= -.13483917E+04 d E =-.772796E-01 curvature: -1.88 expect dE=-0.394E+00 dE for cont linesearch -0.531E-04 trial: gam= 0.91830 g(F)= 0.209E+00 g(S)= 0.000E+00 ort =-0.737E-02 (trialstep = 0.298E+00) search vector abs. value= 0.182E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132979786981E+04 -0.14794E-01 -0.16215E+01 1408 0.520E+00 0.147E+00 DAV: 2 -0.132983790434E+04 -0.40035E-01 -0.42668E-01 1632 0.801E-01 0.849E-01 DAV: 3 -0.132993118124E+04 -0.93277E-01 -0.10058E+00 1568 0.229E-01 0.269E+00 DAV: 4 -0.132983267817E+04 0.98503E-01 -0.28588E-01 1568 0.155E-01 0.316E-01 DAV: 5 -0.132983290782E+04 -0.22966E-03 -0.74535E-03 1632 0.115E-01 0.320E-01 DAV: 6 -0.132983239168E+04 0.51615E-03 -0.11744E-03 1664 0.532E-02 0.124E-01 DAV: 7 -0.132983245615E+04 -0.64471E-04 -0.39579E-04 1440 0.281E-02 128 F= -.13484721E+04 E0= -.13484370E+04 d E =-.446382E-01 trial-energy change: -0.044638 1 .order -0.044034 -0.060404 -0.027664 step: 0.5100(harm= 0.5501) dis= 0.01699 next Energy= -1348.482183 (dE=-0.547E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132982997745E+04 0.24142E-02 -0.81891E+00 1440 0.370E+00 0.106E+00 DAV: 2 -0.132985910249E+04 -0.29125E-01 -0.21837E-01 1632 0.574E-01 0.124E+00 DAV: 3 -0.132990482291E+04 -0.45720E-01 -0.87185E-01 1568 0.176E-01 0.244E+00 DAV: 4 -0.132984755130E+04 0.57272E-01 -0.24507E-01 1568 0.121E-01 0.235E-01 DAV: 5 -0.132984755204E+04 -0.73395E-06 -0.47800E-03 1664 0.911E-02 0.175E-01 DAV: 6 -0.132984738786E+04 0.16418E-03 -0.65708E-04 1696 0.393E-02 0.581E-02 DAV: 7 -0.132984739386E+04 -0.59951E-05 -0.19694E-04 1248 0.206E-02 129 F= -.13484837E+04 E0= -.13484478E+04 d E =-.562186E-01 curvature: -2.40 expect dE=-0.575E+00 dE for cont linesearch -0.340E-03 trial: gam= 0.92000 g(F)= 0.239E+00 g(S)= 0.000E+00 ort = 0.160E-01 (trialstep = 0.341E+00) search vector abs. value= 0.181E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132986660099E+04 -0.19213E-01 -0.21858E+01 1408 0.606E+00 0.169E+00 DAV: 2 -0.132991657134E+04 -0.49970E-01 -0.57596E-01 1632 0.937E-01 0.761E-01 DAV: 3 -0.132993312311E+04 -0.16552E-01 -0.19678E-01 1664 0.204E-01 0.176E+00 DAV: 4 -0.132991644300E+04 0.16680E-01 -0.24797E-01 1600 0.103E-01 0.808E-01 DAV: 5 -0.132991245891E+04 0.39841E-02 -0.96930E-03 1664 0.145E-01 0.154E-01 DAV: 6 -0.132991243015E+04 0.28761E-04 -0.17324E-03 1696 0.618E-02 0.745E-02 DAV: 7 -0.132991244164E+04 -0.11486E-04 -0.65806E-04 1504 0.336E-02 130 F= -.13485477E+04 E0= -.13485117E+04 d E =-.639587E-01 trial-energy change: -0.063959 1 .order -0.063047 -0.086384 -0.039711 step: 0.5819(harm= 0.6302) dis= 0.01964 next Energy= -1348.562078 (dE=-0.784E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132990619681E+04 0.62333E-02 -0.10979E+01 1472 0.429E+00 0.121E+00 DAV: 2 -0.132993123257E+04 -0.25036E-01 -0.28861E-01 1632 0.663E-01 0.527E-01 DAV: 3 -0.132993615406E+04 -0.49215E-02 -0.28613E-02 1760 0.141E-01 0.106E+00 DAV: 4 -0.132993206485E+04 0.40892E-02 -0.32398E-02 1600 0.688E-02 0.670E-01 DAV: 5 -0.132992924337E+04 0.28215E-02 -0.48454E-03 1696 0.102E-01 0.121E-01 DAV: 6 -0.132992919587E+04 0.47497E-04 -0.86606E-04 1728 0.436E-02 131 F= -.13485637E+04 E0= -.13485278E+04 d E =-.799746E-01 curvature: -2.18 expect dE=-0.405E+00 dE for cont linesearch -0.338E-03 trial: gam= 0.86742 g(F)= 0.186E+00 g(S)= 0.000E+00 ort = 0.167E-01 (trialstep = 0.389E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132993080814E+04 -0.15648E-02 -0.24218E+01 1408 0.641E+00 0.158E+00 DAV: 2 -0.132998915045E+04 -0.58342E-01 -0.63815E-01 1664 0.992E-01 0.102E+00 DAV: 3 -0.133007717295E+04 -0.88023E-01 -0.39560E-02 1600 0.258E-01 0.243E+00 DAV: 4 -0.132998221405E+04 0.94959E-01 -0.23189E-02 1568 0.176E-01 0.458E-01 DAV: 5 -0.132998560825E+04 -0.33942E-02 -0.12008E-02 1632 0.148E-01 0.837E-01 DAV: 6 -0.132998557372E+04 0.34528E-04 -0.37944E-03 1600 0.925E-02 0.770E-01 DAV: 7 -0.132998230128E+04 0.32724E-02 -0.15845E-03 1504 0.547E-02 0.380E-01 DAV: 8 -0.132998153315E+04 0.76813E-03 -0.27555E-04 1056 0.235E-02 0.134E-01 DAV: 9 -0.132998142147E+04 0.11168E-03 -0.56214E-05 1120 0.118E-02 0.179E-02 DAV: 10 -0.132998145185E+04 -0.30380E-04 -0.22594E-05 1056 0.719E-03 132 F= -.13486146E+04 E0= -.13485783E+04 d E =-.509272E-01 trial-energy change: -0.050927 1 .order -0.050726 -0.077871 -0.023580 step: 0.5576(harm= 0.5576) dis= 0.01593 next Energy= -1348.619540 (dE=-0.558E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132997749782E+04 0.39237E-02 -0.45675E+00 1472 0.279E+00 0.695E-01 DAV: 2 -0.132998789127E+04 -0.10393E-01 -0.11933E-01 1664 0.430E-01 0.340E-01 DAV: 3 -0.132999269635E+04 -0.48051E-02 -0.39469E-03 1664 0.927E-02 0.905E-01 DAV: 4 -0.132998754926E+04 0.51471E-02 -0.18016E-03 1568 0.501E-02 0.329E-01 DAV: 5 -0.132998691459E+04 0.63466E-03 -0.15216E-03 1504 0.575E-02 0.771E-02 DAV: 6 -0.132998691567E+04 -0.10779E-05 -0.32924E-04 1568 0.271E-02 133 F= -.13486195E+04 E0= -.13485836E+04 d E =-.558350E-01 curvature: -2.19 expect dE=-0.344E+00 dE for cont linesearch -0.158E-05 trial: gam= 0.94707 g(F)= 0.157E+00 g(S)= 0.000E+00 ort =-0.106E-02 (trialstep = 0.423E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.132997729016E+04 0.96244E-02 -0.27699E+01 1408 0.683E+00 0.149E+00 DAV: 2 -0.133003962699E+04 -0.62337E-01 -0.69429E-01 1600 0.103E+00 0.700E-01 DAV: 3 -0.133004480809E+04 -0.51811E-02 -0.18727E-02 1728 0.197E-01 0.114E+00 DAV: 4 -0.133004198135E+04 0.28267E-02 -0.13838E-02 1568 0.925E-02 0.101E+00 DAV: 5 -0.133003566355E+04 0.63178E-02 -0.12807E-02 1536 0.137E-01 0.208E-01 DAV: 6 -0.133003553054E+04 0.13301E-03 -0.17520E-03 1760 0.619E-02 0.684E-02 DAV: 7 -0.133003554974E+04 -0.19195E-04 -0.41888E-04 1504 0.273E-02 134 F= -.13486685E+04 E0= -.13486326E+04 d E =-.489314E-01 trial-energy change: -0.048931 1 .order -0.047568 -0.065848 -0.029289 step: 0.6722(harm= 0.7611) dis= 0.01865 next Energy= -1348.677393 (dE=-0.579E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133002629243E+04 0.92381E-02 -0.96797E+00 1408 0.403E+00 0.883E-01 DAV: 2 -0.133004797364E+04 -0.21681E-01 -0.24212E-01 1600 0.608E-01 0.409E-01 DAV: 3 -0.133004753689E+04 0.43674E-03 -0.61148E-03 1856 0.113E-01 0.387E-01 DAV: 4 -0.133005417373E+04 -0.66368E-02 -0.25381E-03 1568 0.603E-02 0.103E+00 DAV: 5 -0.133004666163E+04 0.75121E-02 -0.32182E-03 1568 0.837E-02 0.108E-01 DAV: 6 -0.133004663735E+04 0.24282E-04 -0.68158E-04 1728 0.382E-02 135 F= -.13486798E+04 E0= -.13486439E+04 d E =-.602299E-01 curvature: -3.56 expect dE=-0.787E+00 dE for cont linesearch -0.880E-03 trial: gam= 1.12155 g(F)= 0.221E+00 g(S)= 0.000E+00 ort = 0.197E-01 (trialstep = 0.331E+00) search vector abs. value= 0.224E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133005114343E+04 -0.44818E-02 -0.25848E+01 1408 0.654E+00 0.170E+00 DAV: 2 -0.133012285031E+04 -0.71707E-01 -0.75716E-01 1600 0.993E-01 0.164E+00 DAV: 3 -0.133022703093E+04 -0.10418E+00 -0.72153E-01 1600 0.281E-01 0.252E+00 DAV: 4 -0.133011282151E+04 0.11421E+00 -0.23915E-02 1504 0.189E-01 0.113E+00 DAV: 5 -0.133015724291E+04 -0.44421E-01 -0.79008E-01 1536 0.216E-01 0.241E+00 DAV: 6 -0.133010451636E+04 0.52727E-01 -0.29156E-01 1536 0.133E-01 0.148E-01 DAV: 7 -0.133010444183E+04 0.74536E-04 -0.12718E-03 1600 0.452E-02 0.770E-02 DAV: 8 -0.133010443507E+04 0.67619E-05 -0.23631E-04 1280 0.198E-02 136 F= -.13487371E+04 E0= -.13487011E+04 d E =-.573497E-01 trial-energy change: -0.057350 1 .order -0.057081 -0.080466 -0.033697 step: 0.5696(harm= 0.5696) dis= 0.01939 next Energy= -1348.748979 (dE=-0.692E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133008937226E+04 0.15070E-01 -0.13428E+01 1408 0.472E+00 0.121E+00 DAV: 2 -0.133012083201E+04 -0.31460E-01 -0.33166E-01 1600 0.713E-01 0.739E-01 DAV: 3 -0.133018277628E+04 -0.61944E-01 -0.23166E-02 1568 0.186E-01 0.225E+00 DAV: 4 -0.133011748331E+04 0.65293E-01 -0.13145E-02 1504 0.133E-01 0.347E-01 DAV: 5 -0.133011894464E+04 -0.14613E-02 -0.70321E-03 1632 0.114E-01 0.567E-01 DAV: 6 -0.133011750895E+04 0.14357E-02 -0.15044E-03 1568 0.574E-02 0.277E-01 DAV: 7 -0.133011732306E+04 0.18589E-03 -0.51936E-04 1408 0.311E-02 0.224E-01 DAV: 8 -0.133011707221E+04 0.25085E-03 -0.11124E-04 1056 0.154E-02 0.918E-02 DAV: 9 -0.133011702916E+04 0.43048E-04 -0.29806E-05 1056 0.920E-03 137 F= -.13487494E+04 E0= -.13487133E+04 d E =-.696613E-01 curvature: -2.62 expect dE=-0.487E+00 dE for cont linesearch -0.588E-07 trial: gam= 1.02288 g(F)= 0.186E+00 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.335E+00) search vector abs. value= 0.253E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133010069123E+04 0.16381E-01 -0.28228E+01 1408 0.677E+00 0.167E+00 DAV: 2 -0.133020091473E+04 -0.10022E+00 -0.10394E+00 1600 0.103E+00 0.231E+00 DAV: 3 -0.133024572346E+04 -0.44809E-01 -0.12779E+00 1568 0.277E-01 0.240E+00 DAV: 4 -0.133016327251E+04 0.82451E-01 -0.18321E-02 1504 0.186E-01 0.828E-01 DAV: 5 -0.133017698495E+04 -0.13712E-01 -0.25559E-01 1600 0.182E-01 0.165E+00 DAV: 6 -0.133016039662E+04 0.16588E-01 -0.19050E-01 1536 0.996E-02 0.453E-01 DAV: 7 -0.133015908999E+04 0.13066E-02 -0.80144E-04 1472 0.414E-02 0.940E-02 DAV: 8 -0.133015908920E+04 0.78823E-06 -0.11095E-04 1120 0.154E-02 138 F= -.13487894E+04 E0= -.13487531E+04 d E =-.399661E-01 trial-energy change: -0.039966 1 .order -0.039480 -0.062412 -0.016549 step: 0.4469(harm= 0.4563) dis= 0.01731 next Energy= -1348.792157 (dE=-0.427E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133015621838E+04 0.28716E-02 -0.31304E+00 1408 0.226E+00 0.556E-01 DAV: 2 -0.133016455830E+04 -0.83399E-02 -0.77511E-02 1600 0.342E-01 0.523E-01 DAV: 3 -0.133018237564E+04 -0.17817E-01 -0.63576E-03 1568 0.928E-02 0.152E+00 DAV: 4 -0.133016283931E+04 0.19536E-01 -0.33608E-03 1536 0.722E-02 0.139E-01 DAV: 5 -0.133016286742E+04 -0.28112E-04 -0.14338E-03 1632 0.513E-02 0.121E-01 DAV: 6 -0.133016280014E+04 0.67284E-04 -0.19427E-04 1344 0.222E-02 139 F= -.13487924E+04 E0= -.13487565E+04 d E =-.430079E-01 curvature: -3.08 expect dE=-0.514E+00 dE for cont linesearch -0.178E-04 trial: gam= 0.76764 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.382E-02 (trialstep = 0.358E+00) search vector abs. value= 0.166E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133016262042E+04 0.24700E-03 -0.21449E+01 1408 0.592E+00 0.146E+00 DAV: 2 -0.133022233905E+04 -0.59719E-01 -0.61795E-01 1600 0.886E-01 0.153E+00 DAV: 3 -0.133030191057E+04 -0.79572E-01 -0.52769E-01 1568 0.246E-01 0.241E+00 DAV: 4 -0.133021025780E+04 0.91653E-01 -0.19158E-02 1504 0.167E-01 0.781E-01 DAV: 5 -0.133022854057E+04 -0.18283E-01 -0.30451E-01 1600 0.166E-01 0.180E+00 DAV: 6 -0.133020787491E+04 0.20666E-01 -0.22933E-01 1536 0.104E-01 0.462E-01 DAV: 7 -0.133020648249E+04 0.13924E-02 -0.74860E-04 1472 0.376E-02 0.596E-02 DAV: 8 -0.133020648131E+04 0.11860E-05 -0.21562E-04 1344 0.192E-02 140 F= -.13488360E+04 E0= -.13488002E+04 d E =-.435734E-01 trial-energy change: -0.043573 1 .order -0.043532 -0.060819 -0.026244 step: 0.6291(harm= 0.6291) dis= 0.02031 next Energy= -1348.845920 (dE=-0.535E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133019189904E+04 0.14583E-01 -0.12357E+01 1408 0.449E+00 0.111E+00 DAV: 2 -0.133022510534E+04 -0.33206E-01 -0.30786E-01 1632 0.671E-01 0.109E+00 DAV: 3 -0.133028182230E+04 -0.56717E-01 -0.60988E-02 1600 0.188E-01 0.222E+00 DAV: 4 -0.133021823408E+04 0.63588E-01 -0.12377E-02 1536 0.132E-01 0.449E-01 DAV: 5 -0.133022244976E+04 -0.42157E-02 -0.74366E-03 1632 0.117E-01 0.932E-01 DAV: 6 -0.133021778884E+04 0.46609E-02 -0.22331E-03 1568 0.655E-02 0.327E-01 DAV: 7 -0.133021718315E+04 0.60569E-03 -0.40176E-04 1376 0.284E-02 0.122E-01 DAV: 8 -0.133021711627E+04 0.66879E-04 -0.79353E-05 1120 0.123E-02 141 F= -.13488466E+04 E0= -.13488111E+04 d E =-.541874E-01 curvature: -3.07 expect dE=-0.529E+00 dE for cont linesearch -0.280E-04 trial: gam= 1.02340 g(F)= 0.172E+00 g(S)= 0.000E+00 ort = 0.389E-02 (trialstep = 0.356E+00) search vector abs. value= 0.192E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133020546665E+04 0.11717E-01 -0.26235E+01 1408 0.654E+00 0.147E+00 DAV: 2 -0.133027620826E+04 -0.70742E-01 -0.74808E-01 1568 0.983E-01 0.162E+00 DAV: 3 -0.133034982939E+04 -0.73621E-01 -0.58373E-01 1632 0.259E-01 0.239E+00 DAV: 4 -0.133026201130E+04 0.87818E-01 -0.19057E-02 1536 0.164E-01 0.806E-01 DAV: 5 -0.133028004623E+04 -0.18035E-01 -0.30197E-01 1600 0.167E-01 0.180E+00 DAV: 6 -0.133025970853E+04 0.20338E-01 -0.23558E-01 1536 0.112E-01 0.508E-01 DAV: 7 -0.133025803138E+04 0.16772E-02 -0.10692E-03 1536 0.449E-02 0.971E-02 DAV: 8 -0.133025799004E+04 0.41339E-04 -0.17468E-04 1312 0.175E-02 142 F= -.13488892E+04 E0= -.13488534E+04 d E =-.425452E-01 trial-energy change: -0.042545 1 .order -0.042785 -0.062801 -0.022770 step: 0.5591(harm= 0.5591) dis= 0.02040 next Energy= -1348.895876 (dE=-0.493E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133024623329E+04 0.11798E-01 -0.84915E+00 1408 0.372E+00 0.837E-01 DAV: 2 -0.133026560416E+04 -0.19371E-01 -0.20460E-01 1600 0.558E-01 0.563E-01 DAV: 3 -0.133030051331E+04 -0.34909E-01 -0.12570E-02 1664 0.142E-01 0.190E+00 DAV: 4 -0.133026348557E+04 0.37028E-01 -0.73901E-03 1536 0.944E-02 0.219E-01 DAV: 5 -0.133026343006E+04 0.55518E-04 -0.35015E-03 1696 0.802E-02 0.180E-01 DAV: 6 -0.133026329335E+04 0.13671E-03 -0.54099E-04 1632 0.381E-02 0.628E-02 DAV: 7 -0.133026329412E+04 -0.77170E-06 -0.21024E-04 1248 0.200E-02 143 F= -.13488955E+04 E0= -.13488596E+04 d E =-.488459E-01 curvature: -3.05 expect dE=-0.499E+00 dE for cont linesearch -0.321E-05 trial: gam= 0.98814 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.142E-02 (trialstep = 0.374E+00) search vector abs. value= 0.204E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133023897828E+04 0.24315E-01 -0.31092E+01 1408 0.709E+00 0.176E+00 DAV: 2 -0.133036749178E+04 -0.12851E+00 -0.13193E+00 1568 0.109E+00 0.263E+00 DAV: 3 -0.133038083161E+04 -0.13340E-01 -0.14821E+00 1600 0.297E-01 0.232E+00 DAV: 4 -0.133030495981E+04 0.75872E-01 -0.19011E-02 1504 0.186E-01 0.702E-01 DAV: 5 -0.133031355688E+04 -0.85971E-02 -0.11916E-01 1600 0.166E-01 0.134E+00 DAV: 6 -0.133030529952E+04 0.82574E-02 -0.11413E-01 1536 0.987E-02 0.662E-01 DAV: 7 -0.133030236622E+04 0.29333E-02 -0.10336E-03 1504 0.445E-02 0.114E-01 DAV: 8 -0.133030230959E+04 0.56621E-04 -0.11415E-04 1120 0.149E-02 144 F= -.13489354E+04 E0= -.13488998E+04 d E =-.399849E-01 trial-energy change: -0.039985 1 .order -0.040015 -0.060806 -0.019224 step: 0.5475(harm= 0.5475) dis= 0.02214 next Energy= -1348.939920 (dE=-0.445E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133029312468E+04 0.92415E-02 -0.66585E+00 1408 0.328E+00 0.812E-01 DAV: 2 -0.133031727337E+04 -0.24149E-01 -0.21567E-01 1568 0.501E-01 0.128E+00 DAV: 3 -0.133032962140E+04 -0.12348E-01 -0.14730E-01 1632 0.133E-01 0.160E+00 DAV: 4 -0.133030698292E+04 0.22638E-01 -0.45559E-03 1536 0.897E-02 0.256E-01 DAV: 5 -0.133030715349E+04 -0.17057E-03 -0.30529E-03 1664 0.732E-02 0.272E-01 DAV: 6 -0.133030673676E+04 0.41673E-03 -0.49499E-04 1504 0.351E-02 0.686E-02 DAV: 7 -0.133030674412E+04 -0.73616E-05 -0.94900E-05 1056 0.137E-02 145 F= -.13489404E+04 E0= -.13489046E+04 d E =-.448992E-01 curvature: -3.43 expect dE=-0.599E+00 dE for cont linesearch -0.800E-05 trial: gam= 0.97440 g(F)= 0.175E+00 g(S)= 0.000E+00 ort = 0.218E-02 (trialstep = 0.394E+00) search vector abs. value= 0.211E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133027807217E+04 0.28665E-01 -0.37262E+01 1408 0.776E+00 0.186E+00 DAV: 2 -0.133042959610E+04 -0.15152E+00 -0.15406E+00 1600 0.117E+00 0.275E+00 DAV: 3 -0.133043725212E+04 -0.76560E-02 -0.15996E+00 1600 0.311E-01 0.236E+00 DAV: 4 -0.133035623838E+04 0.81014E-01 -0.20647E-02 1504 0.196E-01 0.752E-01 DAV: 5 -0.133037241179E+04 -0.16173E-01 -0.23603E-01 1600 0.210E-01 0.170E+00 DAV: 6 -0.133035729667E+04 0.15115E-01 -0.23713E-01 1504 0.121E-01 0.744E-01 DAV: 7 -0.133035335276E+04 0.39439E-02 -0.13251E-03 1504 0.516E-02 0.775E-02 DAV: 8 -0.133035337527E+04 -0.22516E-04 -0.19056E-04 1344 0.187E-02 146 F= -.13489869E+04 E0= -.13489520E+04 d E =-.465333E-01 trial-energy change: -0.046533 1 .order -0.045940 -0.069695 -0.022186 step: 0.5607(harm= 0.5784) dis= 0.02430 next Energy= -1348.991620 (dE=-0.513E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133034446344E+04 0.88893E-02 -0.66466E+00 1408 0.328E+00 0.782E-01 DAV: 2 -0.133036783993E+04 -0.23376E-01 -0.19431E-01 1600 0.493E-01 0.124E+00 DAV: 3 -0.133037946224E+04 -0.11622E-01 -0.97429E-02 1600 0.126E-01 0.155E+00 DAV: 4 -0.133035828515E+04 0.21177E-01 -0.41172E-03 1536 0.868E-02 0.268E-01 DAV: 5 -0.133035867377E+04 -0.38862E-03 -0.39222E-03 1696 0.880E-02 0.333E-01 DAV: 6 -0.133035800241E+04 0.67136E-03 -0.70873E-04 1568 0.389E-02 0.520E-02 DAV: 7 -0.133035801139E+04 -0.89767E-05 -0.17854E-04 1280 0.175E-02 147 F= -.13489915E+04 E0= -.13489559E+04 d E =-.511549E-01 curvature: -3.42 expect dE=-0.597E+00 dE for cont linesearch -0.536E-08 trial: gam= 1.10445 g(F)= 0.174E+00 g(S)= 0.000E+00 ort = 0.575E-04 (trialstep = 0.328E+00) search vector abs. value= 0.275E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133032937564E+04 0.28627E-01 -0.34939E+01 1408 0.755E+00 0.151E+00 DAV: 2 -0.133043157169E+04 -0.10220E+00 -0.10687E+00 1568 0.113E+00 0.208E+00 DAV: 3 -0.133047621502E+04 -0.44643E-01 -0.91104E-01 1632 0.264E-01 0.228E+00 DAV: 4 -0.133040372284E+04 0.72492E-01 -0.17085E-02 1536 0.177E-01 0.761E-01 DAV: 5 -0.133041803470E+04 -0.14312E-01 -0.22025E-01 1600 0.193E-01 0.165E+00 DAV: 6 -0.133040289513E+04 0.15140E-01 -0.19766E-01 1536 0.109E-01 0.604E-01 DAV: 7 -0.133040038146E+04 0.25137E-02 -0.10913E-03 1536 0.480E-02 0.497E-02 DAV: 8 -0.133040040198E+04 -0.20518E-04 -0.14986E-04 1184 0.170E-02 148 F= -.13490343E+04 E0= -.13489988E+04 d E =-.427691E-01 trial-energy change: -0.042769 1 .order -0.042358 -0.057302 -0.027414 step: 0.5905(harm= 0.6294) dis= 0.03022 next Energy= -1349.045442 (dE=-0.539E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133036645157E+04 0.33930E-01 -0.22308E+01 1408 0.603E+00 0.122E+00 DAV: 2 -0.133042282209E+04 -0.56371E-01 -0.55135E-01 1568 0.898E-01 0.127E+00 DAV: 3 -0.133048148810E+04 -0.58666E-01 -0.12304E-01 1600 0.214E-01 0.222E+00 DAV: 4 -0.133041352868E+04 0.67959E-01 -0.14422E-02 1536 0.150E-01 0.553E-01 DAV: 5 -0.133042198682E+04 -0.84581E-02 -0.78443E-02 1600 0.154E-01 0.127E+00 DAV: 6 -0.133041381253E+04 0.81743E-02 -0.74500E-02 1568 0.874E-02 0.529E-01 DAV: 7 -0.133041198582E+04 0.18267E-02 -0.79846E-04 1536 0.408E-02 0.118E-01 DAV: 8 -0.133041192433E+04 0.61485E-04 -0.11001E-04 1152 0.139E-02 149 F= -.13490461E+04 E0= -.13490107E+04 d E =-.545494E-01 curvature: -4.88 expect dE=-0.783E+00 dE for cont linesearch -0.116E-04 trial: gam= 0.80286 g(F)= 0.161E+00 g(S)= 0.000E+00 ort = 0.256E-02 (trialstep = 0.381E+00) search vector abs. value= 0.194E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133037867987E+04 0.33306E-01 -0.34772E+01 1408 0.752E+00 0.174E+00 DAV: 2 -0.133047921493E+04 -0.10054E+00 -0.10761E+00 1600 0.114E+00 0.208E+00 DAV: 3 -0.133055155835E+04 -0.72343E-01 -0.10530E+00 1600 0.295E-01 0.240E+00 DAV: 4 -0.133045483479E+04 0.96724E-01 -0.23806E-02 1504 0.196E-01 0.998E-01 DAV: 5 -0.133048168130E+04 -0.26847E-01 -0.48931E-01 1600 0.195E-01 0.214E+00 DAV: 6 -0.133044997163E+04 0.31710E-01 -0.32628E-01 1536 0.123E-01 0.502E-01 DAV: 7 -0.133044831913E+04 0.16525E-02 -0.11576E-03 1568 0.477E-02 0.576E-02 DAV: 8 -0.133044836572E+04 -0.46589E-04 -0.20859E-04 1280 0.193E-02 150 F= -.13490860E+04 E0= -.13490503E+04 d E =-.399014E-01 trial-energy change: -0.039901 1 .order -0.039952 -0.061941 -0.017964 step: 0.5362(harm= 0.5362) dis= 0.02306 next Energy= -1349.089686 (dE=-0.436E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133043863684E+04 0.96823E-02 -0.58083E+00 1408 0.307E+00 0.714E-01 DAV: 2 -0.133045120390E+04 -0.12567E-01 -0.14121E-01 1632 0.465E-01 0.320E-01 DAV: 3 -0.133045067708E+04 0.52683E-03 -0.32462E-03 1792 0.847E-02 0.246E-01 DAV: 4 -0.133045757782E+04 -0.69007E-02 -0.20762E-03 1600 0.560E-02 0.990E-01 DAV: 5 -0.133045038213E+04 0.71957E-02 -0.19717E-03 1568 0.575E-02 0.664E-02 DAV: 6 -0.133045038634E+04 -0.42094E-05 -0.34087E-04 1440 0.272E-02 151 F= -.13490894E+04 E0= -.13490541E+04 d E =-.433119E-01 curvature: -3.19 expect dE=-0.525E+00 dE for cont linesearch -0.445E-04 trial: gam= 1.07098 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.520E-02 (trialstep = 0.336E+00) search vector abs. value= 0.238E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133041537869E+04 0.35003E-01 -0.33038E+01 1408 0.729E+00 0.170E+00 DAV: 2 -0.133052283654E+04 -0.10746E+00 -0.11377E+00 1568 0.110E+00 0.233E+00 DAV: 3 -0.133057094974E+04 -0.48113E-01 -0.12282E+00 1600 0.296E-01 0.233E+00 DAV: 4 -0.133048738672E+04 0.83563E-01 -0.21492E-02 1504 0.187E-01 0.924E-01 DAV: 5 -0.133050495195E+04 -0.17565E-01 -0.32271E-01 1632 0.182E-01 0.186E+00 DAV: 6 -0.133048338210E+04 0.21570E-01 -0.23661E-01 1568 0.115E-01 0.484E-01 DAV: 7 -0.133048177312E+04 0.16090E-02 -0.13491E-03 1504 0.525E-02 0.544E-02 DAV: 8 -0.133048177462E+04 -0.14997E-05 -0.20668E-04 1440 0.191E-02 152 F= -.13491243E+04 E0= -.13490892E+04 d E =-.348763E-01 trial-energy change: -0.034876 1 .order -0.035815 -0.053323 -0.018308 step: 0.5789(harm= 0.5115) dis= 0.02761 next Energy= -1349.130520 (dE=-0.411E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133045036642E+04 0.31407E-01 -0.17313E+01 1408 0.528E+00 0.122E+00 DAV: 2 -0.133049660381E+04 -0.46237E-01 -0.44577E-01 1600 0.796E-01 0.130E+00 DAV: 3 -0.133055259265E+04 -0.55989E-01 -0.12074E-01 1632 0.215E-01 0.217E+00 DAV: 4 -0.133048708498E+04 0.65508E-01 -0.14556E-02 1536 0.141E-01 0.566E-01 DAV: 5 -0.133049371862E+04 -0.66336E-02 -0.38001E-02 1632 0.132E-01 0.118E+00 DAV: 6 -0.133048614905E+04 0.75696E-02 -0.29320E-02 1568 0.810E-02 0.393E-01 DAV: 7 -0.133048515904E+04 0.99001E-03 -0.74597E-04 1440 0.379E-02 0.112E-01 DAV: 8 -0.133048510320E+04 0.55839E-04 -0.11043E-04 1216 0.149E-02 153 F= -.13491300E+04 E0= -.13490953E+04 d E =-.406617E-01 curvature: -3.26 expect dE=-0.587E+00 dE for cont linesearch -0.228E-03 trial: gam= 1.03615 g(F)= 0.180E+00 g(S)= 0.000E+00 ort =-0.129E-01 (trialstep = 0.338E+00) search vector abs. value= 0.270E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133044566358E+04 0.39495E-01 -0.36658E+01 1408 0.769E+00 0.182E+00 DAV: 2 -0.133056593747E+04 -0.12027E+00 -0.12706E+00 1600 0.117E+00 0.239E+00 DAV: 3 -0.133062430036E+04 -0.58363E-01 -0.13872E+00 1600 0.320E-01 0.235E+00 DAV: 4 -0.133053068020E+04 0.93620E-01 -0.25293E-02 1536 0.203E-01 0.111E+00 DAV: 5 -0.133055093910E+04 -0.20259E-01 -0.43796E-01 1600 0.189E-01 0.205E+00 DAV: 6 -0.133052788727E+04 0.23052E-01 -0.37570E-01 1568 0.134E-01 0.879E-01 DAV: 7 -0.133052251645E+04 0.53708E-02 -0.13720E-03 1600 0.522E-02 0.256E-01 DAV: 8 -0.133052213652E+04 0.37993E-03 -0.40786E-04 1440 0.253E-02 0.425E-02 DAV: 9 -0.133052214723E+04 -0.10717E-04 -0.54033E-05 1152 0.119E-02 154 F= -.13491679E+04 E0= -.13491329E+04 d E =-.378980E-01 trial-energy change: -0.037898 1 .order -0.037365 -0.056250 -0.018480 step: 0.4852(harm= 0.5032) dis= 0.02472 next Energy= -1349.172012 (dE=-0.420E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133051208326E+04 0.10053E-01 -0.69856E+00 1408 0.336E+00 0.783E-01 DAV: 2 -0.133052804788E+04 -0.15965E-01 -0.17374E-01 1568 0.508E-01 0.433E-01 DAV: 3 -0.133054867220E+04 -0.20624E-01 -0.84785E-03 1600 0.123E-01 0.155E+00 DAV: 4 -0.133052677451E+04 0.21898E-01 -0.48690E-03 1536 0.779E-02 0.200E-01 DAV: 5 -0.133052662479E+04 0.14972E-03 -0.24202E-03 1632 0.698E-02 0.719E-02 DAV: 6 -0.133052664279E+04 -0.18003E-04 -0.39275E-04 1568 0.292E-02 155 F= -.13491727E+04 E0= -.13491380E+04 d E =-.426891E-01 curvature: -4.04 expect dE=-0.603E+00 dE for cont linesearch -0.210E-03 trial: gam= 0.69931 g(F)= 0.149E+00 g(S)= 0.000E+00 ort = 0.119E-01 (trialstep = 0.367E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133051487792E+04 0.11747E-01 -0.25678E+01 1408 0.643E+00 0.155E+00 DAV: 2 -0.133059797767E+04 -0.83100E-01 -0.88460E-01 1600 0.984E-01 0.215E+00 DAV: 3 -0.133063923039E+04 -0.41253E-01 -0.88992E-01 1600 0.264E-01 0.225E+00 DAV: 4 -0.133056989993E+04 0.69330E-01 -0.17445E-02 1504 0.174E-01 0.847E-01 DAV: 5 -0.133058602837E+04 -0.16128E-01 -0.24735E-01 1600 0.195E-01 0.175E+00 DAV: 6 -0.133056899751E+04 0.17031E-01 -0.22362E-01 1536 0.114E-01 0.656E-01 DAV: 7 -0.133056600332E+04 0.29942E-02 -0.12611E-03 1504 0.498E-02 0.124E-01 DAV: 8 -0.133056593704E+04 0.66279E-04 -0.19769E-04 1312 0.198E-02 156 F= -.13492129E+04 E0= -.13491780E+04 d E =-.402076E-01 trial-energy change: -0.040208 1 .order -0.038992 -0.057899 -0.020084 step: 0.5205(harm= 0.5624) dis= 0.01943 next Energy= -1349.217212 (dE=-0.445E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133056153190E+04 0.44714E-02 -0.44786E+00 1408 0.268E+00 0.663E-01 DAV: 2 -0.133057420771E+04 -0.12676E-01 -0.11156E-01 1600 0.409E-01 0.766E-01 DAV: 3 -0.133059169959E+04 -0.17492E-01 -0.87835E-03 1568 0.112E-01 0.153E+00 DAV: 4 -0.133057060997E+04 0.21090E-01 -0.41055E-03 1568 0.801E-02 0.226E-01 DAV: 5 -0.133057081881E+04 -0.20884E-03 -0.30847E-03 1728 0.760E-02 0.239E-01 DAV: 6 -0.133057046797E+04 0.35084E-03 -0.56374E-04 1664 0.354E-02 0.531E-02 DAV: 7 -0.133057047926E+04 -0.11291E-04 -0.10769E-04 1056 0.145E-02 157 F= -.13492178E+04 E0= -.13491827E+04 d E =-.451169E-01 curvature: -2.53 expect dE=-0.292E+00 dE for cont linesearch -0.150E-03 trial: gam= 0.78401 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.939E-02 (trialstep = 0.398E+00) search vector abs. value= 0.104E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133055540014E+04 0.15068E-01 -0.20456E+01 1408 0.570E+00 0.152E+00 DAV: 2 -0.133063598710E+04 -0.80587E-01 -0.85334E-01 1600 0.898E-01 0.228E+00 DAV: 3 -0.133066426321E+04 -0.28276E-01 -0.10008E+00 1600 0.251E-01 0.217E+00 DAV: 4 -0.133060152437E+04 0.62739E-01 -0.16390E-02 1504 0.169E-01 0.742E-01 DAV: 5 -0.133060667738E+04 -0.51530E-02 -0.31165E-02 1600 0.138E-01 0.118E+00 DAV: 6 -0.133060068962E+04 0.59878E-02 -0.24017E-02 1536 0.857E-02 0.593E-01 DAV: 7 -0.133059823292E+04 0.24567E-02 -0.75625E-04 1472 0.390E-02 0.466E-02 DAV: 8 -0.133059824936E+04 -0.16444E-04 -0.99905E-05 1248 0.138E-02 158 F= -.13492501E+04 E0= -.13492150E+04 d E =-.322958E-01 trial-energy change: -0.032296 1 .order -0.031706 -0.048734 -0.014678 step: 0.5480(harm= 0.5695) dis= 0.01741 next Energy= -1349.252939 (dE=-0.351E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133059308730E+04 0.51456E-02 -0.29130E+00 1408 0.215E+00 0.570E-01 DAV: 2 -0.133060153731E+04 -0.84500E-02 -0.76600E-02 1632 0.337E-01 0.607E-01 DAV: 3 -0.133061676246E+04 -0.15225E-01 -0.64730E-03 1568 0.951E-02 0.142E+00 DAV: 4 -0.133059921962E+04 0.17543E-01 -0.33694E-03 1504 0.704E-02 0.153E-01 DAV: 5 -0.133059926516E+04 -0.45537E-04 -0.14799E-03 1696 0.491E-02 0.133E-01 DAV: 6 -0.133059917538E+04 0.89784E-04 -0.21224E-04 1376 0.249E-02 159 F= -.13492528E+04 E0= -.13492182E+04 d E =-.349192E-01 curvature: -2.39 expect dE=-0.281E+00 dE for cont linesearch -0.199E-04 trial: gam= 1.11475 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.295E-02 (trialstep = 0.317E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133058767705E+04 0.11588E-01 -0.16477E+01 1408 0.516E+00 0.120E+00 DAV: 2 -0.133065238792E+04 -0.64711E-01 -0.67475E-01 1632 0.794E-01 0.211E+00 DAV: 3 -0.133065892852E+04 -0.65406E-02 -0.64841E-01 1600 0.204E-01 0.185E+00 DAV: 4 -0.133062239754E+04 0.36531E-01 -0.11188E-02 1536 0.144E-01 0.396E-01 DAV: 5 -0.133062336425E+04 -0.96671E-03 -0.69811E-03 1696 0.112E-01 0.514E-01 DAV: 6 -0.133062221731E+04 0.11469E-02 -0.14448E-03 1632 0.564E-02 0.242E-01 DAV: 7 -0.133062205288E+04 0.16442E-03 -0.31951E-04 1312 0.247E-02 0.175E-01 DAV: 8 -0.133062186850E+04 0.18438E-03 -0.49052E-05 1056 0.986E-03 0.251E-02 DAV: 9 -0.133062187710E+04 -0.86017E-05 -0.15166E-05 1056 0.686E-03 160 F= -.13492815E+04 E0= -.13492466E+04 d E =-.287331E-01 trial-energy change: -0.028733 1 .order -0.028778 -0.036220 -0.021336 step: 0.7722(harm= 0.7722) dis= 0.02987 next Energy= -1349.296835 (dE=-0.441E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133055952014E+04 0.62348E-01 -0.33882E+01 1408 0.741E+00 0.173E+00 DAV: 2 -0.133069593181E+04 -0.13641E+00 -0.14421E+00 1600 0.114E+00 0.274E+00 DAV: 3 -0.133070031204E+04 -0.43802E-02 -0.14085E+00 1600 0.307E-01 0.221E+00 DAV: 4 -0.133063188603E+04 0.68426E-01 -0.22443E-02 1536 0.202E-01 0.650E-01 DAV: 5 -0.133063823442E+04 -0.63484E-02 -0.30738E-02 1664 0.171E-01 0.117E+00 DAV: 6 -0.133063460689E+04 0.36275E-02 -0.24103E-02 1536 0.100E-01 0.803E-01 DAV: 7 -0.133063019825E+04 0.44086E-02 -0.16353E-03 1504 0.553E-02 0.215E-01 DAV: 8 -0.133062994343E+04 0.25482E-03 -0.20151E-04 1312 0.196E-02 0.532E-02 DAV: 9 -0.133062996641E+04 -0.22973E-04 -0.41985E-05 1056 0.980E-03 161 F= -.13492981E+04 E0= -.13492629E+04 d E =-.452954E-01 curvature: -4.77 expect dE=-0.998E+00 dE for cont linesearch -0.349E-04 trial: gam= 1.66706 g(F)= 0.209E+00 g(S)= 0.000E+00 ort = 0.321E-02 (trialstep = 0.139E+00) search vector abs. value= 0.414E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133063148823E+04 -0.15448E-02 -0.98456E+00 1408 0.397E+00 0.878E-01 DAV: 2 -0.133066182194E+04 -0.30334E-01 -0.26094E-01 1600 0.601E-01 0.123E+00 DAV: 3 -0.133068322580E+04 -0.21404E-01 -0.46114E-02 1568 0.159E-01 0.175E+00 DAV: 4 -0.133065221061E+04 0.31015E-01 -0.69873E-03 1536 0.108E-01 0.317E-01 DAV: 5 -0.133065303456E+04 -0.82395E-03 -0.67515E-03 1696 0.111E-01 0.456E-01 DAV: 6 -0.133065184121E+04 0.11933E-02 -0.13099E-03 1600 0.544E-02 0.136E-01 DAV: 7 -0.133065184002E+04 0.11971E-05 -0.38475E-04 1472 0.244E-02 162 F= -.13493244E+04 E0= -.13492889E+04 d E =-.263153E-01 trial-energy change: -0.026315 1 .order -0.025997 -0.029861 -0.022133 step: 0.5374(harm= 0.5374) dis= 0.03679 next Energy= -1349.355749 (dE=-0.577E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133050626048E+04 0.14558E+00 -0.80694E+01 1408 0.114E+01 0.253E+00 DAV: 2 -0.133079983880E+04 -0.29358E+00 -0.31403E+00 1568 0.173E+00 0.309E+00 DAV: 3 -0.133081549963E+04 -0.15661E-01 -0.23675E+00 1568 0.471E-01 0.252E+00 DAV: 4 -0.133068284488E+04 0.13265E+00 -0.48856E-02 1504 0.286E-01 0.116E+00 DAV: 5 -0.133074723599E+04 -0.64391E-01 -0.98825E-01 1632 0.299E-01 0.273E+00 DAV: 6 -0.133068134450E+04 0.65891E-01 -0.66314E-01 1536 0.205E-01 0.965E-01 DAV: 7 -0.133067442178E+04 0.69227E-02 -0.42965E-03 1600 0.926E-02 0.232E-01 DAV: 8 -0.133067417959E+04 0.24219E-03 -0.94811E-04 1632 0.370E-02 0.616E-02 DAV: 9 -0.133067421242E+04 -0.32832E-04 -0.76014E-05 1152 0.156E-02 163 F= -.13493592E+04 E0= -.13493241E+04 d E =-.611399E-01 curvature: -5.18 expect dE=-0.781E+00 dE for cont linesearch -0.116E-03 trial: gam= 0.73392 g(F)= 0.151E+00 g(S)= 0.000E+00 ort = 0.962E-02 (trialstep = 0.219E+00) search vector abs. value= 0.239E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133066890708E+04 0.52725E-02 -0.14340E+01 1408 0.477E+00 0.103E+00 DAV: 2 -0.133071775815E+04 -0.48851E-01 -0.48829E-01 1632 0.734E-01 0.170E+00 DAV: 3 -0.133073089434E+04 -0.13136E-01 -0.32109E-01 1600 0.186E-01 0.176E+00 DAV: 4 -0.133069955774E+04 0.31337E-01 -0.83314E-03 1536 0.123E-01 0.414E-01 DAV: 5 -0.133070042912E+04 -0.87138E-03 -0.75730E-03 1632 0.116E-01 0.517E-01 DAV: 6 -0.133069930886E+04 0.11203E-02 -0.16525E-03 1696 0.628E-02 0.265E-01 DAV: 7 -0.133069902614E+04 0.28272E-03 -0.31710E-04 1280 0.237E-02 0.148E-01 DAV: 8 -0.133069890344E+04 0.12271E-03 -0.46530E-05 1088 0.102E-02 0.338E-02 DAV: 9 -0.133069891335E+04 -0.99144E-05 -0.15765E-05 1024 0.619E-03 164 F= -.13493883E+04 E0= -.13493538E+04 d E =-.290985E-01 trial-energy change: -0.029098 1 .order -0.029011 -0.034530 -0.023492 step: 0.6843(harm= 0.6843) dis= 0.03707 next Energy= -1349.413208 (dE=-0.540E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133057272029E+04 0.12618E+00 -0.64933E+01 1408 0.101E+01 0.221E+00 DAV: 2 -0.133079707847E+04 -0.22436E+00 -0.24203E+00 1632 0.157E+00 0.300E+00 DAV: 3 -0.133082346115E+04 -0.26383E-01 -0.19850E+00 1568 0.403E-01 0.245E+00 DAV: 4 -0.133071692408E+04 0.10654E+00 -0.37247E-02 1504 0.256E-01 0.113E+00 DAV: 5 -0.133075942590E+04 -0.42502E-01 -0.69234E-01 1568 0.255E-01 0.252E+00 DAV: 6 -0.133071742833E+04 0.41998E-01 -0.59577E-01 1536 0.176E-01 0.101E+00 DAV: 7 -0.133071025336E+04 0.71750E-02 -0.28035E-03 1632 0.742E-02 0.349E-01 DAV: 8 -0.133070951145E+04 0.74190E-03 -0.57479E-04 1600 0.316E-02 0.497E-02 DAV: 9 -0.133070955150E+04 -0.40045E-04 -0.78648E-05 1184 0.129E-02 165 F= -.13494082E+04 E0= -.13493734E+04 d E =-.490260E-01 curvature: -5.19 expect dE=-0.124E+01 dE for cont linesearch -0.452E-03 trial: gam= 1.71383 g(F)= 0.240E+00 g(S)= 0.000E+00 ort =-0.144E-01 (trialstep = 0.103E+00) search vector abs. value= 0.722E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133070586827E+04 0.36432E-02 -0.92913E+00 1408 0.384E+00 0.795E-01 DAV: 2 -0.133073186855E+04 -0.26000E-01 -0.24025E-01 1632 0.581E-01 0.100E+00 DAV: 3 -0.133075319695E+04 -0.21328E-01 -0.14627E-02 1600 0.146E-01 0.167E+00 DAV: 4 -0.133072575488E+04 0.27442E-01 -0.60783E-03 1536 0.984E-02 0.313E-01 DAV: 5 -0.133072637322E+04 -0.61834E-03 -0.58028E-03 1696 0.103E-01 0.393E-01 DAV: 6 -0.133072558305E+04 0.79017E-03 -0.12040E-03 1664 0.509E-02 0.150E-01 DAV: 7 -0.133072559908E+04 -0.16028E-04 -0.22113E-04 1248 0.202E-02 166 F= -.13494279E+04 E0= -.13493926E+04 d E =-.196452E-01 trial-energy change: -0.019645 1 .order -0.019308 -0.022254 -0.016363 step: 0.3905(harm= 0.3905) dis= 0.03710 next Energy= -1349.450256 (dE=-0.420E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133059473581E+04 0.13085E+00 -0.71689E+01 1408 0.107E+01 0.226E+00 DAV: 2 -0.133085704954E+04 -0.26231E+00 -0.28079E+00 1600 0.163E+00 0.311E+00 DAV: 3 -0.133085518554E+04 0.18640E-02 -0.20250E+00 1568 0.420E-01 0.245E+00 DAV: 4 -0.133075100706E+04 0.10418E+00 -0.37765E-02 1504 0.262E-01 0.993E-01 DAV: 5 -0.133078886370E+04 -0.37857E-01 -0.54495E-01 1600 0.275E-01 0.240E+00 DAV: 6 -0.133075930728E+04 0.29556E-01 -0.62146E-01 1568 0.179E-01 0.124E+00 DAV: 7 -0.133074758788E+04 0.11719E-01 -0.34088E-03 1568 0.828E-02 0.442E-01 DAV: 8 -0.133074640260E+04 0.11853E-02 -0.72590E-04 1600 0.353E-02 0.957E-02 DAV: 9 -0.133074637986E+04 0.22740E-04 -0.95107E-05 1184 0.144E-02 167 F= -.13494586E+04 E0= -.13494240E+04 d E =-.504160E-01 curvature: -6.55 expect dE=-0.946E+00 dE for cont linesearch -0.236E-02 ZBRENT: extrapolating opt : 0.5269 next Energy= -1349.462115 (dE=-0.539E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133071110354E+04 0.35299E-01 -0.16191E+01 1408 0.506E+00 0.105E+00 DAV: 2 -0.133075379145E+04 -0.42688E-01 -0.42041E-01 1664 0.767E-01 0.113E+00 DAV: 3 -0.133079437918E+04 -0.40588E-01 -0.24360E-02 1632 0.187E-01 0.198E+00 DAV: 4 -0.133074609856E+04 0.48281E-01 -0.11329E-02 1568 0.129E-01 0.450E-01 DAV: 5 -0.133074934054E+04 -0.32420E-02 -0.91492E-03 1632 0.129E-01 0.818E-01 DAV: 6 -0.133074724463E+04 0.20959E-02 -0.28219E-03 1568 0.727E-02 0.527E-01 DAV: 7 -0.133074558846E+04 0.16562E-02 -0.78324E-04 1408 0.385E-02 0.200E-01 DAV: 8 -0.133074534978E+04 0.23868E-03 -0.10641E-04 1120 0.148E-02 0.231E-02 DAV: 9 -0.133074535832E+04 -0.85336E-05 -0.29470E-05 1088 0.761E-03 168 F= -.13494624E+04 E0= -.13494281E+04 d E =-.541672E-01 curvature: -9.66 expect dE=-0.196E+01 dE for cont linesearch -0.585E-08 trial: gam= 0.62157 g(F)= 0.203E+00 g(S)= 0.000E+00 ort =-0.661E-04 (trialstep = 0.188E+00) search vector abs. value= 0.299E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133074459885E+04 0.75093E-03 -0.12418E+01 1408 0.444E+00 0.101E+00 DAV: 2 -0.133079002051E+04 -0.45422E-01 -0.44331E-01 1664 0.678E-01 0.174E+00 DAV: 3 -0.133079837858E+04 -0.83581E-02 -0.31206E-01 1632 0.176E-01 0.166E+00 DAV: 4 -0.133077088093E+04 0.27498E-01 -0.81532E-03 1568 0.125E-01 0.357E-01 DAV: 5 -0.133077157973E+04 -0.69881E-03 -0.73684E-03 1696 0.115E-01 0.442E-01 DAV: 6 -0.133077064341E+04 0.93632E-03 -0.16159E-03 1696 0.605E-02 0.202E-01 DAV: 7 -0.133077045922E+04 0.18419E-03 -0.28685E-04 1376 0.219E-02 0.944E-02 DAV: 8 -0.133077041718E+04 0.42033E-04 -0.33375E-05 1088 0.911E-03 169 F= -.13494917E+04 E0= -.13494578E+04 d E =-.293361E-01 trial-energy change: -0.029336 1 .order -0.029285 -0.038150 -0.020421 step: 0.4047(harm= 0.4047) dis= 0.02396 next Energy= -1349.503438 (dE=-0.410E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133074490440E+04 0.25555E-01 -0.16494E+01 1408 0.513E+00 0.116E+00 DAV: 2 -0.133080773637E+04 -0.62832E-01 -0.64545E-01 1664 0.783E-01 0.206E+00 DAV: 3 -0.133081329219E+04 -0.55558E-02 -0.55110E-01 1632 0.204E-01 0.178E+00 DAV: 4 -0.133077992486E+04 0.33367E-01 -0.10563E-02 1568 0.143E-01 0.425E-01 DAV: 5 -0.133078110323E+04 -0.11784E-02 -0.95581E-03 1696 0.131E-01 0.566E-01 DAV: 6 -0.133077970147E+04 0.14018E-02 -0.22025E-03 1664 0.700E-02 0.290E-01 DAV: 7 -0.133077927308E+04 0.42839E-03 -0.43751E-04 1440 0.274E-02 0.126E-01 DAV: 8 -0.133077918618E+04 0.86904E-04 -0.53136E-05 1088 0.115E-02 170 F= -.13495054E+04 E0= -.13494715E+04 d E =-.430432E-01 curvature: -2.98 expect dE=-0.314E+00 dE for cont linesearch -0.196E-03 trial: gam= 0.40043 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.140E-01 (trialstep = 0.231E+00) search vector abs. value= 0.596E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133078931742E+04 -0.10044E-01 -0.42585E+00 1408 0.262E+00 0.785E-01 DAV: 2 -0.133080809475E+04 -0.18777E-01 -0.12362E-01 1632 0.404E-01 0.131E+00 DAV: 3 -0.133081209872E+04 -0.40040E-02 -0.30675E-02 1600 0.118E-01 0.130E+00 DAV: 4 -0.133079771648E+04 0.14382E-01 -0.41533E-03 1536 0.874E-02 0.226E-01 DAV: 5 -0.133079782976E+04 -0.11328E-03 -0.24472E-03 1696 0.635E-02 0.187E-01 DAV: 6 -0.133079764290E+04 0.18687E-03 -0.41990E-04 1568 0.324E-02 0.586E-02 DAV: 7 -0.133079763517E+04 0.77280E-05 -0.64173E-05 1024 0.109E-02 171 F= -.13495257E+04 E0= -.13494913E+04 d E =-.202212E-01 trial-energy change: -0.020221 1 .order -0.020104 -0.025623 -0.014586 step: 0.5372(harm= 0.5372) dis= 0.01339 next Energy= -1349.535178 (dE=-0.297E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133079077429E+04 0.68686E-02 -0.74359E+00 1408 0.347E+00 0.104E+00 DAV: 2 -0.133083153045E+04 -0.40756E-01 -0.40148E-01 1632 0.536E-01 0.201E+00 DAV: 3 -0.133082419586E+04 0.73346E-02 -0.41878E-01 1536 0.158E-01 0.146E+00 DAV: 4 -0.133080543901E+04 0.18757E-01 -0.65350E-03 1536 0.114E-01 0.306E-01 DAV: 5 -0.133080562596E+04 -0.18696E-03 -0.40792E-03 1664 0.822E-02 0.263E-01 DAV: 6 -0.133080528526E+04 0.34070E-03 -0.76572E-04 1568 0.438E-02 0.108E-01 DAV: 7 -0.133080523420E+04 0.51065E-04 -0.10905E-04 1152 0.144E-02 172 F= -.13495356E+04 E0= -.13495012E+04 d E =-.301645E-01 curvature: -1.45 expect dE=-0.173E+00 dE for cont linesearch -0.915E-08 trial: gam= 1.24039 g(F)= 0.119E+00 g(S)= 0.000E+00 ort = 0.614E-04 (trialstep = 0.168E+00) search vector abs. value= 0.104E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133081365060E+04 -0.83653E-02 -0.39635E+00 1408 0.251E+00 0.595E-01 DAV: 2 -0.133083058744E+04 -0.16937E-01 -0.10203E-01 1664 0.374E-01 0.120E+00 DAV: 3 -0.133083040982E+04 0.17762E-03 -0.72106E-03 1632 0.102E-01 0.106E+00 DAV: 4 -0.133082133120E+04 0.90786E-02 -0.28312E-03 1504 0.717E-02 0.173E-01 DAV: 5 -0.133082130514E+04 0.26052E-04 -0.19688E-03 1728 0.579E-02 0.123E-01 DAV: 6 -0.133082122300E+04 0.82147E-04 -0.30736E-04 1536 0.289E-02 173 F= -.13495535E+04 E0= -.13495196E+04 d E =-.178689E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017869 1 .order -0.017784 -0.020088 -0.015480 step: 0.6729(harm= 0.7333) dis= 0.02190 next Energy= -1349.579381 (dE=-0.438E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133077043262E+04 0.50873E-01 -0.35615E+01 1408 0.753E+00 0.177E+00 DAV: 2 -0.133088410469E+04 -0.11367E+00 -0.12495E+00 1664 0.111E+00 0.244E+00 DAV: 3 -0.133093178169E+04 -0.47677E-01 -0.12611E+00 1568 0.316E-01 0.224E+00 DAV: 4 -0.133084680679E+04 0.84975E-01 -0.25780E-02 1536 0.205E-01 0.106E+00 DAV: 5 -0.133086892112E+04 -0.22114E-01 -0.41689E-01 1632 0.202E-01 0.212E+00 DAV: 6 -0.133084187716E+04 0.27044E-01 -0.33059E-01 1600 0.132E-01 0.667E-01 DAV: 7 -0.133083901241E+04 0.28647E-02 -0.16538E-03 1600 0.583E-02 0.261E-01 DAV: 8 -0.133083858837E+04 0.42404E-03 -0.36563E-04 1568 0.245E-02 0.589E-02 DAV: 9 -0.133083858856E+04 -0.18984E-06 -0.32054E-05 1088 0.984E-03 174 F= -.13495765E+04 E0= -.13495422E+04 d E =-.409060E-01 curvature: -3.15 expect dE=-0.411E+00 dE for cont linesearch -0.182E-05 trial: gam= 0.96629 g(F)= 0.131E+00 g(S)= 0.000E+00 ort =-0.775E-03 (trialstep = 0.254E+00) search vector abs. value= 0.110E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133084213496E+04 -0.35466E-02 -0.91610E+00 1408 0.383E+00 0.990E-01 DAV: 2 -0.133086646060E+04 -0.24326E-01 -0.24880E-01 1696 0.587E-01 0.935E-01 DAV: 3 -0.133090462956E+04 -0.38169E-01 -0.18856E-02 1600 0.170E-01 0.189E+00 DAV: 4 -0.133086145240E+04 0.43177E-01 -0.99330E-03 1568 0.115E-01 0.389E-01 DAV: 5 -0.133086306111E+04 -0.16087E-02 -0.56321E-03 1728 0.945E-02 0.589E-01 DAV: 6 -0.133086203130E+04 0.10298E-02 -0.15125E-03 1600 0.602E-02 0.401E-01 DAV: 7 -0.133086117466E+04 0.85664E-03 -0.54845E-04 1344 0.308E-02 0.197E-01 DAV: 8 -0.133086093037E+04 0.24429E-03 -0.73059E-05 1024 0.131E-02 0.296E-02 DAV: 9 -0.133086092890E+04 0.14628E-05 -0.22663E-05 1056 0.647E-03 175 F= -.13496019E+04 E0= -.13495681E+04 d E =-.253560E-01 trial-energy change: -0.025356 1 .order -0.025397 -0.033067 -0.017726 step: 0.5482(harm= 0.5482) dis= 0.01707 next Energy= -1349.612144 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133084330349E+04 0.17627E-01 -0.12232E+01 1408 0.442E+00 0.114E+00 DAV: 2 -0.133088227148E+04 -0.38968E-01 -0.35780E-01 1696 0.680E-01 0.149E+00 DAV: 3 -0.133091290906E+04 -0.30638E-01 -0.99758E-02 1568 0.193E-01 0.191E+00 DAV: 4 -0.133086970746E+04 0.43202E-01 -0.10968E-02 1536 0.129E-01 0.553E-01 DAV: 5 -0.133087298682E+04 -0.32794E-02 -0.78832E-03 1600 0.113E-01 0.875E-01 DAV: 6 -0.133086991172E+04 0.30751E-02 -0.23847E-03 1568 0.726E-02 0.482E-01 DAV: 7 -0.133086830602E+04 0.16057E-02 -0.64580E-04 1408 0.341E-02 0.838E-02 DAV: 8 -0.133086826734E+04 0.38677E-04 -0.70952E-05 1088 0.121E-02 176 F= -.13496127E+04 E0= -.13495789E+04 d E =-.361944E-01 curvature: -2.31 expect dE=-0.263E+00 dE for cont linesearch -0.380E-04 trial: gam= 0.85192 g(F)= 0.114E+00 g(S)= 0.000E+00 ort = 0.424E-02 (trialstep = 0.313E+00) search vector abs. value= 0.917E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133086875088E+04 -0.44487E-03 -0.12397E+01 1408 0.444E+00 0.106E+00 DAV: 2 -0.133092750920E+04 -0.58758E-01 -0.60457E-01 1632 0.688E-01 0.226E+00 DAV: 3 -0.133091170672E+04 0.15802E-01 -0.51620E-01 1568 0.182E-01 0.146E+00 DAV: 4 -0.133089366201E+04 0.18045E-01 -0.70556E-03 1568 0.118E-01 0.434E-01 DAV: 5 -0.133089392609E+04 -0.26408E-03 -0.81127E-03 1696 0.118E-01 0.363E-01 DAV: 6 -0.133089325495E+04 0.67114E-03 -0.17151E-03 1664 0.631E-02 0.156E-01 DAV: 7 -0.133089314237E+04 0.11258E-03 -0.21591E-04 1312 0.190E-02 0.600E-02 DAV: 8 -0.133089312606E+04 0.16306E-04 -0.24511E-05 1024 0.792E-03 177 F= -.13496407E+04 E0= -.13496073E+04 d E =-.279970E-01 trial-energy change: -0.027997 1 .order -0.027885 -0.036784 -0.018985 step: 0.6470(harm= 0.6470) dis= 0.01948 next Energy= -1349.650709 (dE=-0.380E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133087207750E+04 0.21065E-01 -0.14114E+01 1408 0.474E+00 0.113E+00 DAV: 2 -0.133094467056E+04 -0.72593E-01 -0.75620E-01 1632 0.737E-01 0.250E+00 DAV: 3 -0.133091885611E+04 0.25814E-01 -0.65360E-01 1568 0.198E-01 0.148E+00 DAV: 4 -0.133090033047E+04 0.18526E-01 -0.78959E-03 1536 0.125E-01 0.457E-01 DAV: 5 -0.133090048168E+04 -0.15121E-03 -0.91534E-03 1696 0.126E-01 0.350E-01 DAV: 6 -0.133089987609E+04 0.60559E-03 -0.18988E-03 1696 0.666E-02 0.159E-01 DAV: 7 -0.133089976169E+04 0.11440E-03 -0.24285E-04 1440 0.200E-02 0.619E-02 DAV: 8 -0.133089974526E+04 0.16428E-04 -0.25756E-05 1024 0.819E-03 178 F= -.13496507E+04 E0= -.13496175E+04 d E =-.380069E-01 curvature: -2.53 expect dE=-0.393E+00 dE for cont linesearch -0.261E-04 trial: gam= 1.49737 g(F)= 0.156E+00 g(S)= 0.000E+00 ort =-0.308E-02 (trialstep = 0.158E+00) search vector abs. value= 0.220E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133090493613E+04 -0.51744E-02 -0.74112E+00 1408 0.344E+00 0.735E-01 DAV: 2 -0.133093648962E+04 -0.31553E-01 -0.26406E-01 1632 0.521E-01 0.158E+00 DAV: 3 -0.133093324564E+04 0.32440E-02 -0.14385E-01 1568 0.137E-01 0.121E+00 DAV: 4 -0.133092035864E+04 0.12887E-01 -0.40928E-03 1536 0.891E-02 0.265E-01 DAV: 5 -0.133092034028E+04 0.18368E-04 -0.43451E-03 1696 0.862E-02 0.237E-01 DAV: 6 -0.133092005183E+04 0.28845E-03 -0.93002E-04 1728 0.455E-02 0.104E-01 DAV: 7 -0.133092001000E+04 0.41826E-04 -0.11109E-04 1120 0.140E-02 179 F= -.13496729E+04 E0= -.13496391E+04 d E =-.221518E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.022152 1 .order -0.022001 -0.023886 -0.020116 step: 0.6326(harm= 1.0021) dis= 0.02711 next Energy= -1349.726378 (dE=-0.757E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133081723668E+04 0.10282E+00 -0.66668E+01 1408 0.103E+01 0.223E+00 DAV: 2 -0.133107923551E+04 -0.26200E+00 -0.28279E+00 1632 0.156E+00 0.319E+00 DAV: 3 -0.133105676828E+04 0.22467E-01 -0.20543E+00 1568 0.426E-01 0.228E+00 DAV: 4 -0.133096081514E+04 0.95953E-01 -0.38470E-02 1504 0.260E-01 0.102E+00 DAV: 5 -0.133099514310E+04 -0.34328E-01 -0.53385E-01 1600 0.253E-01 0.241E+00 DAV: 6 -0.133096403013E+04 0.31113E-01 -0.55470E-01 1536 0.172E-01 0.108E+00 DAV: 7 -0.133095570624E+04 0.83239E-02 -0.31152E-03 1632 0.787E-02 0.506E-01 DAV: 8 -0.133095406544E+04 0.16408E-02 -0.62321E-04 1568 0.331E-02 0.158E-01 DAV: 9 -0.133095391939E+04 0.14605E-03 -0.11570E-04 1120 0.147E-02 0.575E-02 DAV: 10 -0.133095394946E+04 -0.30069E-04 -0.24780E-05 1056 0.909E-03 180 F= -.13497126E+04 E0= -.13496787E+04 d E =-.618965E-01 curvature: -5.91 expect dE=-0.103E+01 dE for cont linesearch -0.453E-02 ZBRENT: extrapolating opt : 0.8591 next Energy= -1349.717254 (dE=-0.665E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133092493090E+04 0.28988E-01 -0.15202E+01 1408 0.492E+00 0.104E+00 DAV: 2 -0.133097587347E+04 -0.50943E-01 -0.48406E-01 1632 0.740E-01 0.171E+00 DAV: 3 -0.133099063831E+04 -0.14765E-01 -0.25114E-01 1632 0.193E-01 0.171E+00 DAV: 4 -0.133095734081E+04 0.33298E-01 -0.92491E-03 1568 0.127E-01 0.480E-01 DAV: 5 -0.133095911305E+04 -0.17722E-02 -0.92704E-03 1600 0.127E-01 0.720E-01 DAV: 6 -0.133095683966E+04 0.22734E-02 -0.23372E-03 1568 0.697E-02 0.365E-01 DAV: 7 -0.133095594218E+04 0.89748E-03 -0.53283E-04 1472 0.303E-02 0.654E-02 DAV: 8 -0.133095592414E+04 0.18048E-04 -0.63963E-05 1120 0.125E-02 181 F= -.13497174E+04 E0= -.13496844E+04 d E =-.667178E-01 curvature: -6.07 expect dE=-0.164E+01 dE for cont linesearch -0.264E-04 trial: gam= 1.52144 g(F)= 0.270E+00 g(S)= 0.000E+00 ort = 0.309E-02 (trialstep = 0.122E+00) search vector abs. value= 0.538E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133096094090E+04 -0.49987E-02 -0.10527E+01 1408 0.406E+00 0.915E-01 DAV: 2 -0.133099924482E+04 -0.38304E-01 -0.32892E-01 1632 0.620E-01 0.160E+00 DAV: 3 -0.133100366006E+04 -0.44152E-02 -0.12323E-01 1600 0.159E-01 0.145E+00 DAV: 4 -0.133098336369E+04 0.20296E-01 -0.63898E-03 1568 0.108E-01 0.348E-01 DAV: 5 -0.133098382330E+04 -0.45961E-03 -0.52479E-03 1632 0.929E-02 0.394E-01 DAV: 6 -0.133098308936E+04 0.73394E-03 -0.11443E-03 1632 0.522E-02 0.179E-01 DAV: 7 -0.133098292313E+04 0.16623E-03 -0.18338E-04 1248 0.176E-02 0.647E-02 DAV: 8 -0.133098290166E+04 0.21469E-04 -0.20527E-05 1056 0.721E-03 182 F= -.13497466E+04 E0= -.13497138E+04 d E =-.291795E-01 trial-energy change: -0.029179 1 .order -0.029019 -0.033584 -0.024453 step: 0.4494(harm= 0.4494) dis= 0.02938 next Energy= -1349.779186 (dE=-0.618E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133084557624E+04 0.13735E+00 -0.75495E+01 1408 0.109E+01 0.241E+00 DAV: 2 -0.133109416905E+04 -0.24859E+00 -0.27244E+00 1600 0.167E+00 0.319E+00 DAV: 3 -0.133112730719E+04 -0.33138E-01 -0.21418E+00 1600 0.447E-01 0.241E+00 DAV: 4 -0.133101895003E+04 0.10836E+00 -0.42717E-02 1504 0.271E-01 0.139E+00 DAV: 5 -0.133109442557E+04 -0.75476E-01 -0.12502E+00 1568 0.299E-01 0.298E+00 DAV: 6 -0.133100598716E+04 0.88438E-01 -0.52409E-01 1600 0.195E-01 0.371E-01 DAV: 7 -0.133100514059E+04 0.84656E-03 -0.36244E-03 1664 0.816E-02 0.897E-02 DAV: 8 -0.133100517665E+04 -0.36055E-04 -0.52739E-04 1600 0.292E-02 183 F= -.13497750E+04 E0= -.13497417E+04 d E =-.575296E-01 curvature: -4.40 expect dE=-0.805E+00 dE for cont linesearch -0.201E-03 trial: gam= 0.70181 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.157E-01 (trialstep = 0.188E+00) search vector abs. value= 0.281E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133100229353E+04 0.28471E-02 -0.13284E+01 1408 0.451E+00 0.103E+00 DAV: 2 -0.133103432519E+04 -0.32032E-01 -0.33671E-01 1632 0.670E-01 0.772E-01 DAV: 3 -0.133107453695E+04 -0.40212E-01 -0.20992E-02 1664 0.185E-01 0.179E+00 DAV: 4 -0.133103040901E+04 0.44128E-01 -0.11190E-02 1632 0.118E-01 0.319E-01 DAV: 5 -0.133103193550E+04 -0.15265E-02 -0.78191E-03 1696 0.119E-01 0.568E-01 DAV: 6 -0.133103035429E+04 0.15812E-02 -0.17302E-03 1632 0.598E-02 0.256E-01 DAV: 7 -0.133103043711E+04 -0.82825E-04 -0.79957E-04 1440 0.365E-02 184 F= -.13498037E+04 E0= -.13497688E+04 d E =-.287302E-01 trial-energy change: -0.028730 1 .order -0.027698 -0.032296 -0.023101 step: 0.3854(harm= 0.6590) dis= 0.01874 next Energy= -1349.817071 (dE=-0.421E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133101645379E+04 0.13901E-01 -0.14754E+01 1408 0.475E+00 0.112E+00 DAV: 2 -0.133109697018E+04 -0.80516E-01 -0.80775E-01 1568 0.721E-01 0.261E+00 DAV: 3 -0.133106650659E+04 0.30464E-01 -0.72591E-01 1600 0.205E-01 0.139E+00 DAV: 4 -0.133104725269E+04 0.19254E-01 -0.74541E-03 1536 0.124E-01 0.375E-01 DAV: 5 -0.133104770982E+04 -0.45713E-03 -0.82084E-03 1632 0.119E-01 0.426E-01 DAV: 6 -0.133104669290E+04 0.10169E-02 -0.17657E-03 1664 0.632E-02 0.153E-01 DAV: 7 -0.133104657641E+04 0.11649E-03 -0.32191E-04 1472 0.216E-02 0.505E-02 DAV: 8 -0.133104656994E+04 0.64738E-05 -0.24174E-05 1056 0.927E-03 185 F= -.13498235E+04 E0= -.13497913E+04 d E =-.485718E-01 curvature: -3.57 expect dE=-0.470E+00 dE for cont linesearch -0.747E-02 ZBRENT: increasing intervall opt : 0.7811 next Energy= -1349.835506 (dE=-0.606E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133092814288E+04 0.11843E+00 -0.59061E+01 1408 0.950E+00 0.219E+00 DAV: 2 -0.133114759266E+04 -0.21945E+00 -0.23370E+00 1600 0.143E+00 0.319E+00 DAV: 3 -0.133114979776E+04 -0.22051E-02 -0.20027E+00 1632 0.411E-01 0.218E+00 DAV: 4 -0.133106138641E+04 0.88411E-01 -0.33823E-02 1568 0.239E-01 0.119E+00 DAV: 5 -0.133110653970E+04 -0.45153E-01 -0.75941E-01 1600 0.265E-01 0.272E+00 DAV: 6 -0.133105184479E+04 0.54695E-01 -0.46746E-01 1536 0.166E-01 0.446E-01 DAV: 7 -0.133105036179E+04 0.14830E-02 -0.28880E-03 1728 0.745E-02 0.935E-02 DAV: 8 -0.133105036554E+04 -0.37469E-05 -0.44905E-04 1600 0.257E-02 186 F= -.13498349E+04 E0= -.13498022E+04 d E =-.599203E-01 curvature: -5.72 expect dE=-0.192E+01 dE for cont linesearch -0.849E-03 trial: gam= 1.79428 g(F)= 0.336E+00 g(S)= 0.000E+00 ort =-0.204E-01 (trialstep = 0.925E-01) search vector abs. value= 0.931E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133105178494E+04 -0.14231E-02 -0.10367E+01 1408 0.399E+00 0.767E-01 DAV: 2 -0.133107963467E+04 -0.27850E-01 -0.26194E-01 1600 0.591E-01 0.954E-01 DAV: 3 -0.133109765922E+04 -0.18025E-01 -0.15437E-02 1664 0.152E-01 0.147E+00 DAV: 4 -0.133107387934E+04 0.23780E-01 -0.58896E-03 1568 0.962E-02 0.296E-01 DAV: 5 -0.133107445185E+04 -0.57252E-03 -0.56886E-03 1696 0.995E-02 0.406E-01 DAV: 6 -0.133107352832E+04 0.92353E-03 -0.11116E-03 1632 0.498E-02 0.135E-01 DAV: 7 -0.133107358966E+04 -0.61342E-04 -0.29649E-04 1440 0.221E-02 187 F= -.13498612E+04 E0= -.13498278E+04 d E =-.263107E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026311 1 .order -0.024933 -0.027653 -0.022214 step: 0.3699(harm= 0.4701) dis= 0.03336 next Energy= -1349.905176 (dE=-0.703E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133091747717E+04 0.15605E+00 -0.93286E+01 1408 0.119E+01 0.236E+00 DAV: 2 -0.133126163651E+04 -0.34416E+00 -0.37202E+00 1632 0.180E+00 0.343E+00 DAV: 3 -0.133121010490E+04 0.51532E-01 -0.21356E+00 1600 0.472E-01 0.219E+00 DAV: 4 -0.133111948311E+04 0.90622E-01 -0.43343E-02 1504 0.277E-01 0.104E+00 DAV: 5 -0.133115707092E+04 -0.37588E-01 -0.54175E-01 1664 0.272E-01 0.253E+00 DAV: 6 -0.133112224873E+04 0.34822E-01 -0.57715E-01 1536 0.188E-01 0.104E+00 DAV: 7 -0.133111347317E+04 0.87756E-02 -0.37722E-03 1568 0.862E-02 0.400E-01 DAV: 8 -0.133111237742E+04 0.10958E-02 -0.77441E-04 1600 0.370E-02 0.532E-02 DAV: 9 -0.133111243350E+04 -0.56081E-04 -0.11189E-04 1152 0.151E-02 188 F= -.13499094E+04 E0= -.13498769E+04 d E =-.745335E-01 curvature: -6.80 expect dE=-0.133E+01 dE for cont linesearch -0.853E-02 ZBRENT: increasing intervall opt : 0.9247 next Energy= -1349.896001 (dE=-0.611E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133025746025E+04 0.85492E+00 -0.37337E+02 1408 0.239E+01 0.493E+00 DAV: 2 -0.133137179515E+04 -0.11143E+01 -0.12417E+01 1632 0.363E+00 0.474E+00 DAV: 3 -0.133139485104E+04 -0.23056E-01 -0.56028E+00 1600 0.949E-01 0.312E+00 DAV: 4 -0.133115007414E+04 0.24478E+00 -0.18166E-01 1600 0.519E-01 0.228E+00 DAV: 5 -0.133136437157E+04 -0.21430E+00 -0.41772E+00 1600 0.575E-01 0.503E+00 DAV: 6 -0.133109572841E+04 0.26864E+00 -0.18161E+00 1632 0.478E-01 0.134E+00 DAV: 7 -0.133107756070E+04 0.18168E-01 -0.17451E-02 1664 0.177E-01 0.453E-01 DAV: 8 -0.133107632025E+04 0.12405E-02 -0.35951E-03 1632 0.816E-02 0.132E-01 DAV: 9 -0.133107674909E+04 -0.42884E-03 -0.45375E-04 1536 0.350E-02 0.279E-01 DAV: 10 -0.133107630051E+04 0.44858E-03 -0.22745E-04 1184 0.270E-02 0.358E-02 DAV: 11 -0.133107633941E+04 -0.38909E-04 -0.66259E-05 1120 0.113E-02 189 F= -.13498921E+04 E0= -.13498606E+04 d E =-.572636E-01 curvature: 10.70 expect dE= 0.776E+01 dE for cont linesearch 0.361E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5800 next Energy= -1349.920758 (dE=-0.859E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133081807505E+04 0.25823E+00 -0.14445E+02 1408 0.149E+01 0.316E+00 DAV: 2 -0.133125452321E+04 -0.43645E+00 -0.37137E+00 1600 0.223E+00 0.248E+00 DAV: 3 -0.133127529087E+04 -0.20768E-01 -0.24557E+00 1632 0.578E-01 0.348E+00 DAV: 4 -0.133115215469E+04 0.12314E+00 -0.13305E+00 1568 0.340E-01 0.172E+00 DAV: 5 -0.133115432222E+04 -0.21675E-02 -0.55195E-01 1632 0.372E-01 0.235E+00 DAV: 6 -0.133112191019E+04 0.32412E-01 -0.37576E-01 1632 0.189E-01 0.686E-01 DAV: 7 -0.133112206124E+04 -0.15105E-03 -0.46002E-03 1600 0.101E-01 0.776E-01 DAV: 8 -0.133111845831E+04 0.36029E-02 -0.11657E-03 1568 0.459E-02 0.144E-01 DAV: 9 -0.133111833447E+04 0.12385E-03 -0.19659E-04 1152 0.201E-02 0.578E-02 DAV: 10 -0.133111837574E+04 -0.41277E-04 -0.70551E-05 1056 0.139E-02 190 F= -.13499225E+04 E0= -.13498902E+04 d E =-.876367E-01 curvature: -3.36 expect dE=-0.970E+00 dE for cont linesearch -0.927E-05 trial: gam= 0.62613 g(F)= 0.288E+00 g(S)= 0.000E+00 ort = 0.506E-02 (trialstep = 0.190E+00) search vector abs. value= 0.394E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133111679769E+04 0.15368E-02 -0.19021E+01 1408 0.541E+00 0.125E+00 DAV: 2 -0.133117267741E+04 -0.55880E-01 -0.49917E-01 1600 0.826E-01 0.164E+00 DAV: 3 -0.133120077271E+04 -0.28095E-01 -0.33610E-02 1600 0.225E-01 0.178E+00 DAV: 4 -0.133115843748E+04 0.42335E-01 -0.11892E-02 1536 0.140E-01 0.666E-01 DAV: 5 -0.133116889448E+04 -0.10457E-01 -0.14569E-02 1632 0.163E-01 0.142E+00 DAV: 6 -0.133115921685E+04 0.96776E-02 -0.56287E-03 1536 0.104E-01 0.611E-01 DAV: 7 -0.133115638787E+04 0.28290E-02 -0.12684E-03 1504 0.463E-02 0.170E-01 DAV: 8 -0.133115620337E+04 0.18450E-03 -0.17673E-04 1216 0.184E-02 0.399E-02 DAV: 9 -0.133115619367E+04 0.97025E-05 -0.33903E-05 1024 0.873E-03 191 F= -.13499655E+04 E0= -.13499341E+04 d E =-.430007E-01 trial-energy change: -0.043001 1 .order -0.043152 -0.055345 -0.030959 step: 0.4311(harm= 0.4311) dis= 0.02882 next Energy= -1349.985316 (dE=-0.628E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133110516308E+04 0.51040E-01 -0.30703E+01 1408 0.687E+00 0.159E+00 DAV: 2 -0.133118251492E+04 -0.77352E-01 -0.80449E-01 1632 0.105E+00 0.149E+00 DAV: 3 -0.133124616497E+04 -0.63650E-01 -0.52328E-02 1568 0.286E-01 0.198E+00 DAV: 4 -0.133117269476E+04 0.73470E-01 -0.22388E-02 1504 0.176E-01 0.830E-01 DAV: 5 -0.133121495610E+04 -0.42261E-01 -0.48933E-01 1632 0.215E-01 0.256E+00 DAV: 6 -0.133117626250E+04 0.38694E-01 -0.53346E-01 1568 0.162E-01 0.890E-01 DAV: 7 -0.133117025654E+04 0.60060E-02 -0.22275E-03 1632 0.639E-02 0.404E-01 DAV: 8 -0.133116908855E+04 0.11680E-02 -0.54869E-04 1600 0.299E-02 0.968E-02 DAV: 9 -0.133116902480E+04 0.63745E-04 -0.72117E-05 1120 0.121E-02 192 F= -.13499849E+04 E0= -.13499536E+04 d E =-.624296E-01 curvature: -2.92 expect dE=-0.529E+00 dE for cont linesearch -0.239E-04 trial: gam= 0.67938 g(F)= 0.181E+00 g(S)= 0.000E+00 ort = 0.568E-02 (trialstep = 0.238E+00) search vector abs. value= 0.201E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133116837655E+04 0.71199E-03 -0.15598E+01 1408 0.487E+00 0.112E+00 DAV: 2 -0.133121505939E+04 -0.46683E-01 -0.41382E-01 1664 0.738E-01 0.152E+00 DAV: 3 -0.133123903900E+04 -0.23980E-01 -0.27208E-02 1600 0.201E-01 0.167E+00 DAV: 4 -0.133120185645E+04 0.37183E-01 -0.10942E-02 1504 0.131E-01 0.552E-01 DAV: 5 -0.133120722281E+04 -0.53664E-02 -0.99957E-03 1664 0.130E-01 0.105E+00 DAV: 6 -0.133120306357E+04 0.41592E-02 -0.37537E-03 1536 0.845E-02 0.586E-01 DAV: 7 -0.133120026426E+04 0.27993E-02 -0.84625E-04 1504 0.391E-02 0.676E-02 DAV: 8 -0.133120024515E+04 0.19112E-04 -0.12190E-04 1120 0.142E-02 193 F= -.13500225E+04 E0= -.13499914E+04 d E =-.375714E-01 trial-energy change: -0.037571 1 .order -0.037550 -0.044129 -0.030971 step: 0.7989(harm= 0.7989) dis= 0.03473 next Energy= -1350.058938 (dE=-0.740E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133104964540E+04 0.15062E+00 -0.86476E+01 1408 0.115E+01 0.275E+00 DAV: 2 -0.133133619641E+04 -0.28655E+00 -0.31740E+00 1696 0.175E+00 0.348E+00 DAV: 3 -0.133136536169E+04 -0.29165E-01 -0.26105E+00 1568 0.490E-01 0.229E+00 DAV: 4 -0.133125342753E+04 0.11193E+00 -0.57572E-02 1536 0.299E-01 0.161E+00 DAV: 5 -0.133132946208E+04 -0.76035E-01 -0.15003E+00 1696 0.328E-01 0.321E+00 DAV: 6 -0.133123425924E+04 0.95203E-01 -0.85647E-01 1600 0.236E-01 0.887E-01 DAV: 7 -0.133122818855E+04 0.60707E-02 -0.38174E-03 1664 0.840E-02 0.405E-01 DAV: 8 -0.133122692047E+04 0.12681E-02 -0.83317E-04 1568 0.397E-02 0.624E-02 DAV: 9 -0.133122704871E+04 -0.12824E-03 -0.13898E-04 1152 0.178E-02 0.149E-01 DAV: 10 -0.133122695411E+04 0.94597E-04 -0.61135E-05 1024 0.126E-02 194 F= -.13500640E+04 E0= -.13500326E+04 d E =-.790365E-01 curvature: -4.33 expect dE=-0.129E+01 dE for cont linesearch -0.457E-03 trial: gam= 1.58400 g(F)= 0.298E+00 g(S)= 0.000E+00 ort = 0.146E-01 (trialstep = 0.131E+00) search vector abs. value= 0.539E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133123294754E+04 -0.58988E-02 -0.12312E+01 1408 0.436E+00 0.883E-01 DAV: 2 -0.133126817527E+04 -0.35228E-01 -0.32283E-01 1632 0.654E-01 0.121E+00 DAV: 3 -0.133128337558E+04 -0.15200E-01 -0.18775E-02 1568 0.169E-01 0.143E+00 DAV: 4 -0.133125892713E+04 0.24448E-01 -0.76572E-03 1568 0.113E-01 0.353E-01 DAV: 5 -0.133125963928E+04 -0.71216E-03 -0.55411E-03 1600 0.944E-02 0.472E-01 DAV: 6 -0.133125892492E+04 0.71437E-03 -0.13019E-03 1664 0.546E-02 0.297E-01 DAV: 7 -0.133125840007E+04 0.52485E-03 -0.35658E-04 1344 0.255E-02 0.135E-01 DAV: 8 -0.133125828427E+04 0.11579E-03 -0.46205E-05 1056 0.997E-03 0.189E-02 DAV: 9 -0.133125829211E+04 -0.78329E-05 -0.13144E-05 1056 0.540E-03 195 F= -.13501002E+04 E0= -.13500695E+04 d E =-.362245E-01 trial-energy change: -0.036224 1 .order -0.036508 -0.041914 -0.031101 step: 0.5067(harm= 0.5067) dis= 0.03920 next Energy= -1350.145214 (dE=-0.812E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133108808494E+04 0.17020E+00 -0.10191E+02 1408 0.125E+01 0.258E+00 DAV: 2 -0.133142137112E+04 -0.33329E+00 -0.37077E+00 1664 0.190E+00 0.353E+00 DAV: 3 -0.133142170710E+04 -0.33598E-03 -0.24443E+00 1600 0.505E-01 0.223E+00 DAV: 4 -0.133131897738E+04 0.10273E+00 -0.55163E-02 1504 0.301E-01 0.142E+00 DAV: 5 -0.133138263518E+04 -0.63658E-01 -0.11222E+00 1664 0.308E-01 0.311E+00 DAV: 6 -0.133130455249E+04 0.78083E-01 -0.70296E-01 1632 0.206E-01 0.688E-01 DAV: 7 -0.133130080989E+04 0.37426E-02 -0.40304E-03 1696 0.880E-02 0.117E-01 DAV: 8 -0.133130089162E+04 -0.81731E-04 -0.69682E-04 1568 0.334E-02 196 F= -.13501564E+04 E0= -.13501249E+04 d E =-.923944E-01 curvature: -4.26 expect dE=-0.881E+00 dE for cont linesearch -0.225E-02 ZBRENT: extrapolating opt : 0.6154 next Energy= -1350.159270 (dE=-0.953E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133128279316E+04 0.18017E-01 -0.85386E+00 1408 0.362E+00 0.745E-01 DAV: 2 -0.133130298906E+04 -0.20196E-01 -0.22476E-01 1632 0.543E-01 0.537E-01 DAV: 3 -0.133132733607E+04 -0.24347E-01 -0.15773E-01 1632 0.134E-01 0.204E+00 DAV: 4 -0.133130099177E+04 0.26344E-01 -0.13576E-01 1600 0.896E-02 0.269E-01 DAV: 5 -0.133130062072E+04 0.37105E-03 -0.33036E-03 1632 0.741E-02 0.103E-01 DAV: 6 -0.133130063731E+04 -0.16594E-04 -0.59221E-04 1728 0.353E-02 197 F= -.13501599E+04 E0= -.13501294E+04 d E =-.959031E-01 curvature: -5.49 expect dE=-0.160E+01 dE for cont linesearch -0.514E-04 trial: gam= 1.00557 g(F)= 0.291E+00 g(S)= 0.000E+00 ort = 0.711E-02 (trialstep = 0.213E+00) search vector abs. value= 0.575E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133126830485E+04 0.32316E-01 -0.36963E+01 1408 0.750E+00 0.168E+00 DAV: 2 -0.133137907002E+04 -0.11077E+00 -0.10957E+00 1600 0.111E+00 0.226E+00 DAV: 3 -0.133141709025E+04 -0.38020E-01 -0.56838E-01 1600 0.307E-01 0.188E+00 DAV: 4 -0.133135391574E+04 0.63175E-01 -0.21680E-02 1568 0.185E-01 0.105E+00 DAV: 5 -0.133138542079E+04 -0.31505E-01 -0.45167E-01 1696 0.216E-01 0.247E+00 DAV: 6 -0.133134549073E+04 0.39930E-01 -0.32196E-01 1568 0.140E-01 0.340E-01 DAV: 7 -0.133134458602E+04 0.90471E-03 -0.17842E-03 1728 0.559E-02 0.944E-02 DAV: 8 -0.133134455469E+04 0.31334E-04 -0.47667E-04 1536 0.256E-02 198 F= -.13502102E+04 E0= -.13501806E+04 d E =-.502879E-01 trial-energy change: -0.050288 1 .order -0.051448 -0.063596 -0.039300 step: 0.5580(harm= 0.5580) dis= 0.04925 next Energy= -1350.243115 (dE=-0.832E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133115715570E+04 0.18743E+00 -0.96870E+01 1408 0.122E+01 0.271E+00 DAV: 2 -0.133141766584E+04 -0.26051E+00 -0.27915E+00 1632 0.181E+00 0.283E+00 DAV: 3 -0.133151963607E+04 -0.10197E+00 -0.15324E+00 1600 0.504E-01 0.227E+00 DAV: 4 -0.133139706706E+04 0.12257E+00 -0.58157E-02 1568 0.283E-01 0.168E+00 DAV: 5 -0.133151090580E+04 -0.11384E+00 -0.21520E+00 1696 0.373E-01 0.345E+00 DAV: 6 -0.133136074148E+04 0.15016E+00 -0.57308E-01 1600 0.277E-01 0.252E-01 DAV: 7 -0.133136035987E+04 0.38161E-03 -0.62684E-03 1728 0.102E-01 0.163E-01 DAV: 8 -0.133136017183E+04 0.18804E-03 -0.20013E-03 1568 0.545E-02 0.596E-02 DAV: 9 -0.133136035274E+04 -0.18091E-03 -0.20053E-04 1344 0.225E-02 0.176E-01 DAV: 10 -0.133136016909E+04 0.18366E-03 -0.88072E-05 1056 0.166E-02 0.146E-02 DAV: 11 -0.133136021278E+04 -0.43688E-04 -0.35024E-05 1056 0.868E-03 199 F= -.13502353E+04 E0= -.13502052E+04 d E =-.753834E-01 curvature: -5.38 expect dE=-0.173E+01 dE for cont linesearch -0.186E-02 trial: gam= 1.22798 g(F)= 0.322E+00 g(S)= 0.000E+00 ort =-0.446E-01 (trialstep = 0.183E+00) search vector abs. value= 0.889E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133131358115E+04 0.46588E-01 -0.40976E+01 1408 0.788E+00 0.150E+00 DAV: 2 -0.133145043260E+04 -0.13685E+00 -0.13839E+00 1600 0.117E+00 0.272E+00 DAV: 3 -0.133144456862E+04 0.58640E-02 -0.86140E-01 1632 0.295E-01 0.168E+00 DAV: 4 -0.133140369325E+04 0.40875E-01 -0.17433E-02 1536 0.180E-01 0.801E-01 DAV: 5 -0.133141268444E+04 -0.89912E-02 -0.19608E-02 1600 0.180E-01 0.150E+00 DAV: 6 -0.133140046326E+04 0.12221E-01 -0.59813E-03 1600 0.109E-01 0.439E-01 DAV: 7 -0.133139892849E+04 0.15348E-02 -0.12867E-03 1504 0.492E-02 0.885E-02 DAV: 8 -0.133139890094E+04 0.27548E-04 -0.17703E-04 1408 0.184E-02 200 F= -.13502785E+04 E0= -.13502493E+04 d E =-.432671E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.043267 1 .order -0.043453 -0.048733 -0.038174 step: 0.7306(harm= 0.8429) dis= 0.07568 next Energy= -1350.347722 (dE=-0.112E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133063361446E+04 0.76531E+00 -0.36841E+02 1408 0.236E+01 0.472E+00 DAV: 2 -0.133172528544E+04 -0.10917E+01 -0.12110E+01 1600 0.359E+00 0.467E+00 DAV: 3 -0.133171234675E+04 0.12939E-01 -0.49461E+00 1632 0.931E-01 0.306E+00 DAV: 4 -0.133151303082E+04 0.19932E+00 -0.16243E-01 1568 0.479E-01 0.221E+00 DAV: 5 -0.133178692688E+04 -0.27390E+00 -0.44400E+00 1600 0.573E-01 0.555E+00 DAV: 6 -0.133146402652E+04 0.32290E+00 -0.22364E+00 1664 0.516E-01 0.106E+00 DAV: 7 -0.133145525958E+04 0.87669E-02 -0.22273E-02 1664 0.189E-01 0.587E-01 DAV: 8 -0.133145228048E+04 0.29791E-02 -0.37420E-03 1696 0.833E-02 0.153E-01 DAV: 9 -0.133145245852E+04 -0.17804E-03 -0.65765E-04 1600 0.384E-02 0.239E-01 DAV: 10 -0.133145214515E+04 0.31338E-03 -0.27869E-04 1312 0.280E-02 0.453E-02 DAV: 11 -0.133145221553E+04 -0.70381E-04 -0.90891E-05 1088 0.137E-02 201 F= -.13503421E+04 E0= -.13503132E+04 d E =-.106830E+00 curvature: -13.63 expect dE=-0.640E+01 dE for cont linesearch -0.111E-04 trial: gam= 1.04795 g(F)= 0.470E+00 g(S)= 0.000E+00 ort = 0.269E-02 (trialstep = 0.254E+00) search vector abs. value= 0.102E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133135811648E+04 0.94029E-01 -0.89604E+01 1408 0.117E+01 0.261E+00 DAV: 2 -0.133165263055E+04 -0.29451E+00 -0.31679E+00 1632 0.175E+00 0.361E+00 DAV: 3 -0.133165454339E+04 -0.19128E-02 -0.24263E+00 1632 0.481E-01 0.201E+00 DAV: 4 -0.133157292316E+04 0.81620E-01 -0.47784E-02 1568 0.284E-01 0.147E+00 DAV: 5 -0.133159999753E+04 -0.27074E-01 -0.66402E-01 1664 0.296E-01 0.285E+00 DAV: 6 -0.133155962455E+04 0.40373E-01 -0.70200E-01 1632 0.219E-01 0.104E+00 DAV: 7 -0.133154962182E+04 0.10003E-01 -0.37152E-03 1632 0.830E-02 0.638E-01 DAV: 8 -0.133154571819E+04 0.39036E-02 -0.95560E-04 1536 0.440E-02 0.161E-01 DAV: 9 -0.133154555876E+04 0.15943E-03 -0.28199E-04 1248 0.230E-02 0.101E-01 DAV: 10 -0.133154573845E+04 -0.17969E-03 -0.49360E-05 1056 0.114E-02 0.175E-01 DAV: 11 -0.133154560283E+04 0.13562E-03 -0.22275E-05 1088 0.737E-03 0.863E-02 DAV: 12 -0.133154558901E+04 0.13818E-04 -0.19845E-05 1088 0.624E-03 202 F= -.13504361E+04 E0= -.13504085E+04 d E =-.940088E-01 trial-energy change: -0.094009 1 .order -0.094490 -0.119917 -0.069064 step: 0.6579(harm= 0.5983) dis= 0.07590 next Energy= -1350.489162 (dE=-0.147E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133109217923E+04 0.45342E+00 -0.22756E+02 1408 0.185E+01 0.433E+00 DAV: 2 -0.133179589516E+04 -0.70372E+00 -0.78161E+00 1632 0.281E+00 0.425E+00 DAV: 3 -0.133180129173E+04 -0.53966E-02 -0.45438E+00 1632 0.787E-01 0.254E+00 DAV: 4 -0.133164826155E+04 0.15303E+00 -0.12934E-01 1536 0.446E-01 0.185E+00 DAV: 5 -0.133168497342E+04 -0.36712E-01 -0.14805E+00 1728 0.446E-01 0.352E+00 DAV: 6 -0.133163061254E+04 0.54361E-01 -0.18256E+00 1632 0.368E-01 0.139E+00 DAV: 7 -0.133160275610E+04 0.27856E-01 -0.97236E-03 1664 0.132E-01 0.117E+00 DAV: 8 -0.133158260894E+04 0.20147E-01 -0.35096E-03 1600 0.888E-02 0.506E-01 DAV: 9 -0.133158021291E+04 0.23960E-02 -0.16179E-03 1696 0.551E-02 0.228E-01 DAV: 10 -0.133158105238E+04 -0.83948E-03 -0.24746E-04 1344 0.229E-02 0.409E-01 DAV: 11 -0.133158023360E+04 0.81879E-03 -0.64736E-05 1088 0.126E-02 0.210E-01 DAV: 12 -0.133158000260E+04 0.23100E-03 -0.15410E-04 1120 0.160E-02 0.591E-02 DAV: 13 -0.133158001334E+04 -0.10746E-04 -0.39290E-05 1184 0.815E-03 203 F= -.13504691E+04 E0= -.13504426E+04 d E =-.126960E+00 curvature: -6.28 expect dE=-0.344E+01 dE for cont linesearch -0.654E-02 ZBRENT: interpolating opt : 0.5468 next Energy= -1350.474784 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133154962775E+04 0.30375E-01 -0.17225E+01 1408 0.510E+00 0.110E+00 DAV: 2 -0.133159705498E+04 -0.47427E-01 -0.43712E-01 1600 0.761E-01 0.109E+00 DAV: 3 -0.133163250574E+04 -0.35451E-01 -0.41352E-01 1600 0.203E-01 0.268E+00 DAV: 4 -0.133158687202E+04 0.45634E-01 -0.32923E-01 1536 0.127E-01 0.520E-01 DAV: 5 -0.133158609598E+04 0.77604E-03 -0.86229E-03 1568 0.129E-01 0.347E-01 DAV: 6 -0.133158540334E+04 0.69265E-03 -0.16339E-03 1696 0.562E-02 0.112E-01 DAV: 7 -0.133158539845E+04 0.48908E-05 -0.62087E-04 1568 0.297E-02 204 F= -.13504751E+04 E0= -.13504476E+04 d E =-.133050E+00 curvature: -5.51 expect dE=-0.199E+01 dE for cont linesearch -0.118E-03 trial: gam= 0.80282 g(F)= 0.361E+00 g(S)= 0.000E+00 ort = 0.148E-01 (trialstep = 0.312E+00) search vector abs. value= 0.698E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133146753233E+04 0.11787E+00 -0.94030E+01 1408 0.120E+01 0.291E+00 DAV: 2 -0.133177262652E+04 -0.30509E+00 -0.32847E+00 1696 0.179E+00 0.370E+00 DAV: 3 -0.133178819233E+04 -0.15566E-01 -0.27048E+00 1600 0.494E-01 0.206E+00 DAV: 4 -0.133170109636E+04 0.87096E-01 -0.63821E-02 1536 0.318E-01 0.156E+00 DAV: 5 -0.133169874574E+04 0.23506E-02 -0.35244E-01 1664 0.314E-01 0.247E+00 DAV: 6 -0.133168546575E+04 0.13280E-01 -0.45033E-01 1600 0.229E-01 0.118E+00 DAV: 7 -0.133166838680E+04 0.17079E-01 -0.36088E-03 1632 0.841E-02 0.801E-01 DAV: 8 -0.133166123442E+04 0.71524E-02 -0.13522E-03 1568 0.525E-02 0.254E-01 DAV: 9 -0.133166062649E+04 0.60794E-03 -0.42124E-04 1376 0.280E-02 0.835E-02 DAV: 10 -0.133166084355E+04 -0.21706E-03 -0.54359E-05 1120 0.125E-02 0.191E-01 DAV: 11 -0.133166065178E+04 0.19177E-03 -0.36951E-05 1056 0.850E-03 0.829E-02 DAV: 12 -0.133166064416E+04 0.76190E-05 -0.45756E-05 1120 0.807E-03 205 F= -.13505475E+04 E0= -.13505212E+04 d E =-.723473E-01 trial-energy change: -0.072347 1 .order -0.076701 -0.116395 -0.037006 step: 0.4580(harm= 0.4580) dis= 0.04863 next Energy= -1350.560470 (dE=-0.853E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133163016128E+04 0.30491E-01 -0.20470E+01 1408 0.559E+00 0.132E+00 DAV: 2 -0.133170217289E+04 -0.72012E-01 -0.55174E-01 1664 0.837E-01 0.215E+00 DAV: 3 -0.133170635358E+04 -0.41807E-02 -0.86548E-02 1600 0.226E-01 0.142E+00 DAV: 4 -0.133167620306E+04 0.30151E-01 -0.13198E-02 1536 0.148E-01 0.742E-01 DAV: 5 -0.133168147810E+04 -0.52750E-02 -0.12536E-02 1664 0.148E-01 0.122E+00 DAV: 6 -0.133167375877E+04 0.77193E-02 -0.49422E-03 1600 0.920E-02 0.447E-01 DAV: 7 -0.133167198648E+04 0.17723E-02 -0.69550E-04 1472 0.363E-02 0.146E-01 DAV: 8 -0.133167181740E+04 0.16908E-03 -0.11260E-04 1216 0.149E-02 0.319E-02 DAV: 9 -0.133167182484E+04 -0.74435E-05 -0.25313E-05 1056 0.797E-03 206 F= -.13505570E+04 E0= -.13505303E+04 d E =-.818660E-01 curvature: -4.29 expect dE=-0.123E+01 dE for cont linesearch -0.112E-03 trial: gam= 0.79675 g(F)= 0.287E+00 g(S)= 0.000E+00 ort = 0.135E-01 (trialstep = 0.341E+00) search vector abs. value= 0.474E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133161082660E+04 0.60991E-01 -0.72877E+01 1408 0.106E+01 0.205E+00 DAV: 2 -0.133187081548E+04 -0.25999E+00 -0.28292E+00 1696 0.161E+00 0.367E+00 DAV: 3 -0.133182473028E+04 0.46085E-01 -0.17630E+00 1600 0.390E-01 0.172E+00 DAV: 4 -0.133177194895E+04 0.52781E-01 -0.43961E-02 1536 0.268E-01 0.104E+00 DAV: 5 -0.133177957439E+04 -0.76254E-02 -0.28241E-02 1600 0.220E-01 0.168E+00 DAV: 6 -0.133177043328E+04 0.91411E-02 -0.13143E-02 1632 0.155E-01 0.810E-01 DAV: 7 -0.133176333286E+04 0.71004E-02 -0.21742E-03 1632 0.633E-02 0.318E-01 DAV: 8 -0.133176240852E+04 0.92434E-03 -0.49229E-04 1504 0.287E-02 0.496E-02 DAV: 9 -0.133176243936E+04 -0.30841E-04 -0.85553E-05 1184 0.128E-02 207 F= -.13506433E+04 E0= -.13506167E+04 d E =-.862481E-01 trial-energy change: -0.086248 1 .order -0.086022 -0.101816 -0.070228 step: 1.1007(harm= 1.1007) dis= 0.09272 next Energy= -1350.721100 (dE=-0.164E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133105945441E+04 0.70295E+00 -0.36022E+02 1408 0.236E+01 0.493E+00 DAV: 2 -0.133214068848E+04 -0.10812E+01 -0.12496E+01 1632 0.362E+00 0.487E+00 DAV: 3 -0.133208055482E+04 0.60134E-01 -0.51001E+00 1664 0.943E-01 0.284E+00 DAV: 4 -0.133190827446E+04 0.17228E+00 -0.19796E-01 1536 0.536E-01 0.195E+00 DAV: 5 -0.133200925778E+04 -0.10098E+00 -0.20623E+00 1568 0.507E-01 0.395E+00 DAV: 6 -0.133189708919E+04 0.11217E+00 -0.21973E+00 1632 0.443E-01 0.127E+00 DAV: 7 -0.133187130382E+04 0.25785E-01 -0.16192E-02 1632 0.166E-01 0.106E+00 DAV: 8 -0.133185208976E+04 0.19214E-01 -0.43612E-03 1664 0.101E-01 0.565E-01 DAV: 9 -0.133184837992E+04 0.37098E-02 -0.21931E-03 1632 0.637E-02 0.221E-01 DAV: 10 -0.133184861003E+04 -0.23010E-03 -0.38381E-04 1376 0.265E-02 0.262E-01 DAV: 11 -0.133184849775E+04 0.11228E-03 -0.53265E-05 1120 0.106E-02 0.213E-01 DAV: 12 -0.133184837183E+04 0.12592E-03 -0.25716E-04 1184 0.208E-02 0.125E-01 DAV: 13 -0.133184825441E+04 0.11741E-03 -0.49024E-05 1184 0.954E-03 0.373E-02 DAV: 14 -0.133184825793E+04 -0.35149E-05 -0.43704E-06 1088 0.331E-03 208 F= -.13507166E+04 E0= -.13506928E+04 d E =-.159580E+00 curvature: -8.75 expect dE=-0.676E+01 dE for cont linesearch -0.646E-05 trial: gam= 2.79612 g(F)= 0.773E+00 g(S)= 0.000E+00 ort =-0.187E-02 (trialstep = 0.618E-01) search vector abs. value= 0.378E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133185618693E+04 -0.79325E-02 -0.19605E+01 1408 0.549E+00 0.106E+00 DAV: 2 -0.133192347757E+04 -0.67291E-01 -0.52081E-01 1632 0.819E-01 0.202E+00 DAV: 3 -0.133191675082E+04 0.67267E-02 -0.30935E-02 1568 0.213E-01 0.112E+00 DAV: 4 -0.133189825246E+04 0.18498E-01 -0.10840E-02 1568 0.135E-01 0.518E-01 DAV: 5 -0.133189908582E+04 -0.83336E-03 -0.88664E-03 1568 0.121E-01 0.663E-01 DAV: 6 -0.133189659076E+04 0.24951E-02 -0.23913E-03 1600 0.701E-02 0.242E-01 DAV: 7 -0.133189605751E+04 0.53326E-03 -0.46762E-04 1504 0.288E-02 0.390E-02 DAV: 8 -0.133189606010E+04 -0.25936E-05 -0.50787E-05 1184 0.102E-02 209 F= -.13507612E+04 E0= -.13507376E+04 d E =-.445993E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.044599 1 .order -0.044785 -0.047451 -0.042119 step: 0.2473(harm= 0.5502) dis= 0.05898 next Energy= -1350.927719 (dE=-0.211E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133163922341E+04 0.25683E+00 -0.17641E+02 1408 0.165E+01 0.325E+00 DAV: 2 -0.133218107275E+04 -0.54185E+00 -0.61005E+00 1664 0.248E+00 0.428E+00 DAV: 3 -0.133214602552E+04 0.35047E-01 -0.34491E+00 1600 0.653E-01 0.215E+00 DAV: 4 -0.133205249233E+04 0.93533E-01 -0.97425E-02 1536 0.384E-01 0.153E+00 DAV: 5 -0.133205294336E+04 -0.45102E-03 -0.27122E-01 1664 0.355E-01 0.265E+00 DAV: 6 -0.133203371178E+04 0.19232E-01 -0.35214E-01 1696 0.296E-01 0.101E+00 DAV: 7 -0.133201914748E+04 0.14564E-01 -0.72046E-03 1696 0.117E-01 0.742E-01 DAV: 8 -0.133201131137E+04 0.78361E-02 -0.22207E-03 1600 0.660E-02 0.263E-01 DAV: 9 -0.133201070507E+04 0.60630E-03 -0.73695E-04 1568 0.352E-02 0.178E-01 DAV: 10 -0.133201084154E+04 -0.13647E-03 -0.10904E-04 1120 0.159E-02 0.216E-01 DAV: 11 -0.133201057094E+04 0.27060E-03 -0.50498E-05 1120 0.112E-02 0.913E-02 DAV: 12 -0.133201055354E+04 0.17400E-04 -0.60499E-05 1088 0.113E-02 210 F= -.13508652E+04 E0= -.13508428E+04 d E =-.148573E+00 curvature: -8.34 expect dE=-0.346E+01 dE for cont linesearch -0.400E-01 ZBRENT: increasing intervall opt : 0.6183 next Energy= -1350.928554 (dE=-0.212E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133045238996E+04 0.15582E+01 -0.70432E+02 1408 0.328E+01 0.729E+00 DAV: 2 -0.133245235282E+04 -0.20000E+01 -0.23361E+01 1696 0.510E+00 0.578E+00 DAV: 3 -0.133240049202E+04 0.51861E-01 -0.73321E+00 1696 0.133E+00 0.373E+00 DAV: 4 -0.133217487457E+04 0.22562E+00 -0.35768E-01 1536 0.675E-01 0.264E+00 DAV: 5 -0.133220194877E+04 -0.27074E-01 -0.15127E+00 1632 0.589E-01 0.423E+00 DAV: 6 -0.133216760458E+04 0.34344E-01 -0.34473E+00 1728 0.668E-01 0.134E+00 DAV: 7 -0.133214122145E+04 0.26383E-01 -0.37540E-02 1632 0.242E-01 0.109E+00 DAV: 8 -0.133211496250E+04 0.26259E-01 -0.79160E-03 1664 0.124E-01 0.967E-01 DAV: 9 -0.133209237636E+04 0.22586E-01 -0.39522E-03 1664 0.844E-02 0.835E-01 DAV: 10 -0.133207071310E+04 0.21663E-01 -0.41076E-03 1728 0.108E-01 0.180E-01 DAV: 11 -0.133207103968E+04 -0.32658E-03 -0.17026E-03 1632 0.581E-02 0.360E-01 DAV: 12 -0.133207023781E+04 0.80187E-03 -0.47956E-04 1504 0.306E-02 0.528E-02 DAV: 13 -0.133207027710E+04 -0.39290E-04 -0.12697E-04 1120 0.152E-02 211 F= -.13509018E+04 E0= -.13508815E+04 d E =-.185243E+00 curvature: -13.21 expect dE=-0.128E+02 dE for cont linesearch -0.182E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4888 next Energy= -1350.916610 (dE=-0.200E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133190084199E+04 0.16940E+00 -0.86225E+01 1408 0.115E+01 0.243E+00 DAV: 2 -0.133211584676E+04 -0.21500E+00 -0.22727E+00 1632 0.170E+00 0.155E+00 DAV: 3 -0.133216198392E+04 -0.46137E-01 -0.76658E-01 1696 0.422E-01 0.349E+00 DAV: 4 -0.133209149447E+04 0.70489E-01 -0.85703E-01 1600 0.230E-01 0.103E+00 DAV: 5 -0.133207851117E+04 0.12983E-01 -0.26758E-02 1664 0.232E-01 0.385E-01 DAV: 6 -0.133207814456E+04 0.36661E-03 -0.63364E-03 1696 0.114E-01 0.142E-01 DAV: 7 -0.133207817522E+04 -0.30666E-04 -0.16941E-03 1632 0.506E-02 0.620E-02 DAV: 8 -0.133207819994E+04 -0.24719E-04 -0.15175E-04 1312 0.203E-02 212 F= -.13509179E+04 E0= -.13508962E+04 d E =-.201282E+00 curvature: -10.72 expect dE=-0.655E+01 dE for cont linesearch -0.103E-03 trial: gam= 0.57737 g(F)= 0.611E+00 g(S)= 0.000E+00 ort = 0.191E-01 (trialstep = 0.147E+00) search vector abs. value= 0.132E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133208538368E+04 -0.72085E-02 -0.38448E+01 1408 0.768E+00 0.144E+00 DAV: 2 -0.133220879931E+04 -0.12342E+00 -0.10166E+00 1632 0.114E+00 0.258E+00 DAV: 3 -0.133219527513E+04 0.13524E-01 -0.92307E-02 1568 0.289E-01 0.123E+00 DAV: 4 -0.133217011508E+04 0.25160E-01 -0.18734E-02 1600 0.178E-01 0.774E-01 DAV: 5 -0.133216971388E+04 0.40120E-03 -0.16720E-02 1696 0.166E-01 0.943E-01 DAV: 6 -0.133216453852E+04 0.51754E-02 -0.53818E-03 1632 0.104E-01 0.307E-01 DAV: 7 -0.133216354888E+04 0.98964E-03 -0.93251E-04 1632 0.419E-02 0.101E-01 DAV: 8 -0.133216346247E+04 0.86410E-04 -0.11169E-04 1216 0.148E-02 213 F= -.13509984E+04 E0= -.13509784E+04 d E =-.805373E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.080537 1 .order -0.081814 -0.091590 -0.072037 step: 0.5889(harm= 0.6896) dis= 0.09028 next Energy= -1351.132381 (dE=-0.215E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133156080115E+04 0.60275E+00 -0.34612E+02 1408 0.230E+01 0.459E+00 DAV: 2 -0.133251259316E+04 -0.95179E+00 -0.10707E+01 1664 0.349E+00 0.478E+00 DAV: 3 -0.133250442975E+04 0.81634E-02 -0.48600E+00 1664 0.904E-01 0.263E+00 DAV: 4 -0.133237829628E+04 0.12613E+00 -0.17016E-01 1568 0.501E-01 0.181E+00 DAV: 5 -0.133232286964E+04 0.55427E-01 -0.13984E-01 1696 0.454E-01 0.173E+00 DAV: 6 -0.133233036487E+04 -0.74952E-02 -0.57513E-02 1664 0.345E-01 0.865E-01 DAV: 7 -0.133231097485E+04 0.19390E-01 -0.10729E-02 1632 0.144E-01 0.545E-01 DAV: 8 -0.133230552645E+04 0.54484E-02 -0.34662E-03 1632 0.809E-02 0.122E-01 DAV: 9 -0.133230544748E+04 0.78967E-04 -0.74180E-04 1600 0.346E-02 214 F= -.13511267E+04 E0= -.13511067E+04 d E =-.208817E+00 curvature: -7.09 expect dE=-0.519E+01 dE for cont linesearch -0.519E-02 trial: gam= 0.99422 g(F)= 0.732E+00 g(S)= 0.000E+00 ort = 0.985E-01 (trialstep = 0.223E+00) search vector abs. value= 0.140E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133227893867E+04 0.26588E-01 -0.89884E+01 1408 0.118E+01 0.266E+00 DAV: 2 -0.133250040619E+04 -0.22147E+00 -0.23342E+00 1600 0.176E+00 0.195E+00 DAV: 3 -0.133254374112E+04 -0.43335E-01 -0.13853E-01 1664 0.478E-01 0.144E+00 DAV: 4 -0.133248814653E+04 0.55595E-01 -0.52373E-02 1600 0.263E-01 0.977E-01 DAV: 5 -0.133250535767E+04 -0.17211E-01 -0.45528E-02 1600 0.253E-01 0.238E+00 DAV: 6 -0.133248554207E+04 0.19816E-01 -0.33269E-02 1696 0.258E-01 0.733E-01 DAV: 7 -0.133247958218E+04 0.59599E-02 -0.45796E-03 1664 0.841E-02 0.635E-01 DAV: 8 -0.133247388265E+04 0.56995E-02 -0.12194E-03 1568 0.508E-02 0.469E-01 DAV: 9 -0.133247093771E+04 0.29449E-02 -0.48330E-04 1408 0.299E-02 0.281E-01 DAV: 10 -0.133246963195E+04 0.13058E-02 -0.33732E-04 1280 0.309E-02 0.517E-02 DAV: 11 -0.133246969821E+04 -0.66256E-04 -0.11647E-04 1152 0.133E-02 215 F= -.13512832E+04 E0= -.13512648E+04 d E =-.156482E+00 trial-energy change: -0.156482 1 .order -0.155882 -0.184631 -0.127133 step: 0.6395(harm= 0.7146) dis= 0.09610 next Energy= -1351.406234 (dE=-0.280E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133193123312E+04 0.53840E+00 -0.31555E+02 1408 0.220E+01 0.526E+00 DAV: 2 -0.133273150914E+04 -0.80028E+00 -0.85608E+00 1632 0.333E+00 0.376E+00 DAV: 3 -0.133279522894E+04 -0.63720E-01 -0.92899E-01 1664 0.931E-01 0.230E+00 DAV: 4 -0.133268568974E+04 0.10954E+00 -0.17969E-01 1568 0.492E-01 0.146E+00 DAV: 5 -0.133262065919E+04 0.65031E-01 -0.11579E-01 1568 0.380E-01 0.619E-01 DAV: 6 -0.133264226561E+04 -0.21606E-01 -0.27469E-02 1696 0.201E-01 0.180E+00 DAV: 7 -0.133262751392E+04 0.14752E-01 -0.17889E-02 1664 0.179E-01 0.506E-01 DAV: 8 -0.133262087350E+04 0.66404E-02 -0.39843E-03 1696 0.866E-02 0.182E-01 DAV: 9 -0.133262058490E+04 0.28860E-03 -0.92371E-04 1504 0.459E-02 0.202E-01 DAV: 10 -0.133262024877E+04 0.33613E-03 -0.43604E-04 1312 0.276E-02 0.368E-02 DAV: 11 -0.133262031176E+04 -0.62987E-04 -0.74638E-05 1152 0.117E-02 216 F= -.13514207E+04 E0= -.13514056E+04 d E =-.293977E+00 curvature: -5.90 expect dE=-0.508E+01 dE for cont linesearch -0.229E-02 trial: gam= 1.34461 g(F)= 0.861E+00 g(S)= 0.000E+00 ort = 0.737E-01 (trialstep = 0.162E+00) search vector abs. value= 0.264E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133258322880E+04 0.37020E-01 -0.90705E+01 1408 0.118E+01 0.224E+00 DAV: 2 -0.133279750911E+04 -0.21428E+00 -0.22831E+00 1568 0.173E+00 0.173E+00 DAV: 3 -0.133281086055E+04 -0.13351E-01 -0.10948E-01 1664 0.426E-01 0.117E+00 DAV: 4 -0.133277829596E+04 0.32565E-01 -0.36473E-02 1568 0.230E-01 0.776E-01 DAV: 5 -0.133279319822E+04 -0.14902E-01 -0.36740E-02 1632 0.233E-01 0.188E+00 DAV: 6 -0.133277678278E+04 0.16415E-01 -0.27863E-02 1696 0.239E-01 0.503E-01 DAV: 7 -0.133277481004E+04 0.19727E-02 -0.44476E-03 1760 0.863E-02 0.451E-01 DAV: 8 -0.133277206993E+04 0.27401E-02 -0.10669E-03 1568 0.443E-02 0.364E-01 DAV: 9 -0.133276974688E+04 0.23230E-02 -0.39355E-04 1280 0.258E-02 0.236E-01 DAV: 10 -0.133276853947E+04 0.12074E-02 -0.31378E-04 1280 0.247E-02 0.542E-02 DAV: 11 -0.133276850515E+04 0.34323E-04 -0.10245E-04 1184 0.146E-02 217 F= -.13515633E+04 E0= -.13515499E+04 d E =-.142659E+00 trial-energy change: -0.142659 1 .order -0.141995 -0.155983 -0.128006 step: 0.6387(harm= 0.9056) dis= 0.12815 next Energy= -1351.767764 (dE=-0.347E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133121484953E+04 0.15537E+01 -0.77874E+02 1408 0.345E+01 0.770E+00 DAV: 2 -0.133314290365E+04 -0.19281E+01 -0.21678E+01 1632 0.527E+00 0.369E+00 DAV: 3 -0.133304163117E+04 0.10127E+00 -0.60108E-01 1632 0.109E+00 0.243E+00 DAV: 4 -0.133298376694E+04 0.57864E-01 -0.32475E-01 1568 0.714E-01 0.152E+00 DAV: 5 -0.133297648334E+04 0.72836E-02 -0.52622E-02 1664 0.327E-01 0.799E-01 DAV: 6 -0.133297195802E+04 0.45253E-02 -0.33203E-02 1664 0.248E-01 0.397E-01 DAV: 7 -0.133297070632E+04 0.12517E-02 -0.91470E-03 1792 0.139E-01 0.135E-01 DAV: 8 -0.133297040807E+04 0.29826E-03 -0.12116E-03 1536 0.455E-02 0.949E-02 DAV: 9 -0.133297034609E+04 0.61979E-04 -0.35700E-04 1312 0.329E-02 218 F= -.13517526E+04 E0= -.13517457E+04 d E =-.331885E+00 curvature: -10.84 expect dE=-0.113E+02 dE for cont linesearch -0.341E-03 trial: gam= 1.13139 g(F)= 0.105E+01 g(S)= 0.000E+00 ort =-0.288E-01 (trialstep = 0.196E+00) search vector abs. value= 0.348E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133278612721E+04 0.18428E+00 -0.15963E+02 1408 0.158E+01 0.297E+00 DAV: 2 -0.133315972639E+04 -0.37360E+00 -0.42760E+00 1632 0.238E+00 0.175E+00 DAV: 3 -0.133313954941E+04 0.20177E-01 -0.11264E-01 1728 0.461E-01 0.118E+00 DAV: 4 -0.133313273519E+04 0.68142E-02 -0.98223E-02 1600 0.401E-01 0.744E-01 DAV: 5 -0.133313080379E+04 0.19314E-02 -0.18418E-02 1568 0.177E-01 0.427E-01 DAV: 6 -0.133312856998E+04 0.22338E-02 -0.95726E-03 1632 0.124E-01 0.155E-01 DAV: 7 -0.133312870228E+04 -0.13230E-03 -0.16463E-03 1632 0.511E-02 0.737E-02 DAV: 8 -0.133312872002E+04 -0.17741E-04 -0.18944E-04 1248 0.241E-02 219 F= -.13519065E+04 E0= -.13519015E+04 d E =-.153964E+00 trial-energy change: -0.153964 1 .order -0.153751 -0.198182 -0.109321 step: 0.4363(harm= 0.4363) dis= 0.10296 next Energy= -1351.973548 (dE=-0.221E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133266864752E+04 0.46005E+00 -0.24187E+02 1408 0.194E+01 0.375E+00 DAV: 2 -0.133324280399E+04 -0.57416E+00 -0.65694E+00 1632 0.294E+00 0.217E+00 DAV: 3 -0.133321192287E+04 0.30881E-01 -0.17118E-01 1728 0.563E-01 0.147E+00 DAV: 4 -0.133319745859E+04 0.14464E-01 -0.16147E-01 1632 0.520E-01 0.709E-01 DAV: 5 -0.133319577309E+04 0.16855E-02 -0.24754E-02 1824 0.214E-01 0.371E-01 DAV: 6 -0.133319578453E+04 -0.11440E-04 -0.68523E-03 1600 0.110E-01 0.110E-01 DAV: 7 -0.133319577100E+04 0.13532E-04 -0.12539E-03 1600 0.473E-02 0.720E-02 DAV: 8 -0.133319584943E+04 -0.78434E-04 -0.25908E-04 1504 0.231E-02 220 F= -.13519685E+04 E0= -.13519663E+04 d E =-.215907E+00 curvature: -7.49 expect dE=-0.656E+01 dE for cont linesearch -0.717E-03 trial: gam= 0.35185 g(F)= 0.876E+00 g(S)= 0.000E+00 ort =-0.577E-01 (trialstep = 0.244E+00) search vector abs. value= 0.514E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133328988231E+04 -0.94111E-01 -0.31793E+01 1408 0.723E+00 0.170E+00 DAV: 2 -0.133336270543E+04 -0.72823E-01 -0.94095E-01 1728 0.114E+00 0.101E+00 DAV: 3 -0.133335508581E+04 0.76196E-02 -0.32570E-02 1856 0.247E-01 0.610E-01 DAV: 4 -0.133335341045E+04 0.16754E-02 -0.20457E-02 1600 0.173E-01 0.276E-01 DAV: 5 -0.133335324203E+04 0.16842E-03 -0.35079E-03 1856 0.943E-02 0.889E-02 DAV: 6 -0.133335334241E+04 -0.10038E-03 -0.57793E-04 1536 0.310E-02 0.485E-02 DAV: 7 -0.133335338285E+04 -0.40433E-04 -0.63651E-05 1120 0.117E-02 221 F= -.13521247E+04 E0= -.13521232E+04 d E =-.156195E+00 trial-energy change: -0.156195 1 .order -0.156348 -0.208590 -0.104105 step: 0.4867(harm= 0.4867) dis= 0.04482 next Energy= -1352.176668 (dE=-0.208E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133334397938E+04 0.93630E-02 -0.31621E+01 1408 0.721E+00 0.169E+00 DAV: 2 -0.133341670219E+04 -0.72723E-01 -0.94418E-01 1728 0.114E+00 0.101E+00 DAV: 3 -0.133340900362E+04 0.76986E-02 -0.33076E-02 1856 0.248E-01 0.605E-01 DAV: 4 -0.133340730206E+04 0.17016E-02 -0.20544E-02 1600 0.173E-01 0.271E-01 DAV: 5 -0.133340711045E+04 0.19160E-03 -0.34808E-03 1824 0.938E-02 0.882E-02 DAV: 6 -0.133340719673E+04 -0.86278E-04 -0.57564E-04 1536 0.307E-02 222 F= -.13521770E+04 E0= -.13521762E+04 d E =-.208521E+00 curvature: -1.46 expect dE=-0.930E+00 dE for cont linesearch -0.106E-04 trial: gam= 0.69735 g(F)= 0.637E+00 g(S)= 0.000E+00 ort = 0.611E-02 (trialstep = 0.292E+00) search vector abs. value= 0.314E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133349448663E+04 -0.87376E-01 -0.32029E+01 1408 0.730E+00 0.260E+00 DAV: 2 -0.133356945148E+04 -0.74965E-01 -0.93563E-01 1792 0.114E+00 0.856E-01 DAV: 3 -0.133356089742E+04 0.85541E-02 -0.33214E-02 1856 0.246E-01 0.468E-01 DAV: 4 -0.133355990001E+04 0.99741E-03 -0.19245E-02 1664 0.170E-01 0.209E-01 DAV: 5 -0.133355969461E+04 0.20540E-03 -0.36382E-03 1760 0.864E-02 0.866E-02 DAV: 6 -0.133355975710E+04 -0.62491E-04 -0.58143E-04 1568 0.301E-02 223 F= -.13523275E+04 E0= -.13523271E+04 d E =-.150519E+00 trial-energy change: -0.150519 1 .order -0.148252 -0.187327 -0.109178 step: 0.5941(harm= 0.7008) dis= 0.03908 next Energy= -1352.386328 (dE=-0.209E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133356273641E+04 -0.30418E-02 -0.34151E+01 1408 0.754E+00 0.268E+00 DAV: 2 -0.133364282416E+04 -0.80088E-01 -0.99822E-01 1792 0.118E+00 0.898E-01 DAV: 3 -0.133363358526E+04 0.92389E-02 -0.34955E-02 1856 0.253E-01 0.500E-01 DAV: 4 -0.133363234413E+04 0.12411E-02 -0.21740E-02 1696 0.182E-01 0.220E-01 DAV: 5 -0.133363205876E+04 0.28537E-03 -0.42083E-03 1760 0.932E-02 0.911E-02 DAV: 6 -0.133363210110E+04 -0.42338E-04 -0.67177E-04 1536 0.320E-02 224 F= -.13523977E+04 E0= -.13523975E+04 d E =-.220737E+00 curvature: -1.60 expect dE=-0.900E+00 dE for cont linesearch -0.415E-02 trial: gam= 0.81234 g(F)= 0.562E+00 g(S)= 0.000E+00 ort = 0.902E-01 (trialstep = 0.353E+00) search vector abs. value= 0.278E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133373294451E+04 -0.10089E+00 -0.33661E+01 1408 0.759E+00 0.225E+00 DAV: 2 -0.133381324518E+04 -0.80301E-01 -0.10280E+00 1760 0.125E+00 0.108E+00 DAV: 3 -0.133380587246E+04 0.73727E-02 -0.35275E-02 1792 0.271E-01 0.543E-01 DAV: 4 -0.133380500380E+04 0.86867E-03 -0.17790E-02 1632 0.165E-01 0.234E-01 DAV: 5 -0.133380465418E+04 0.34961E-03 -0.38207E-03 1824 0.948E-02 0.101E-01 DAV: 6 -0.133380469648E+04 -0.42294E-04 -0.67267E-04 1568 0.341E-02 225 F= -.13525613E+04 E0= -.13525612E+04 d E =-.163537E+00 trial-energy change: -0.163537 1 .order -0.162643 -0.223887 -0.101399 step: 0.6237(harm= 0.6447) dis= 0.03399 next Energy= -1352.600612 (dE=-0.203E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133381180289E+04 -0.71487E-02 -0.19902E+01 1408 0.583E+00 0.173E+00 DAV: 2 -0.133385903342E+04 -0.47231E-01 -0.60886E-01 1728 0.961E-01 0.842E-01 DAV: 3 -0.133385488452E+04 0.41489E-02 -0.21383E-02 1792 0.210E-01 0.420E-01 DAV: 4 -0.133385423898E+04 0.64554E-03 -0.10282E-02 1600 0.128E-01 0.182E-01 DAV: 5 -0.133385403776E+04 0.20122E-03 -0.19623E-03 1856 0.699E-02 0.826E-02 DAV: 6 -0.133385408515E+04 -0.47388E-04 -0.38758E-04 1472 0.263E-02 226 F= -.13526036E+04 E0= -.13526035E+04 d E =-.205848E+00 curvature: -1.41 expect dE=-0.101E+01 dE for cont linesearch -0.207E-03 trial: gam= 1.44498 g(F)= 0.722E+00 g(S)= 0.000E+00 ort = 0.203E-01 (trialstep = 0.172E+00) search vector abs. value= 0.659E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133393421061E+04 -0.80173E-01 -0.18870E+01 1408 0.565E+00 0.133E+00 DAV: 2 -0.133397724086E+04 -0.43030E-01 -0.49643E-01 1664 0.863E-01 0.613E-01 DAV: 3 -0.133397400000E+04 0.32409E-02 -0.12744E-02 1760 0.169E-01 0.382E-01 DAV: 4 -0.133397312759E+04 0.87241E-03 -0.13993E-02 1664 0.167E-01 0.159E-01 DAV: 5 -0.133397296736E+04 0.16023E-03 -0.25228E-03 1728 0.738E-02 0.869E-02 DAV: 6 -0.133397297880E+04 -0.11441E-04 -0.78929E-04 1568 0.337E-02 227 F= -.13527180E+04 E0= -.13527180E+04 d E =-.114433E+00 trial-energy change: -0.114433 1 .order -0.113447 -0.129003 -0.097890 step: 0.5159(harm= 0.7124) dis= 0.04698 next Energy= -1352.823948 (dE=-0.220E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133396367915E+04 0.92882E-02 -0.75721E+01 1408 0.113E+01 0.271E+00 DAV: 2 -0.133413744884E+04 -0.17377E+00 -0.20037E+00 1664 0.173E+00 0.123E+00 DAV: 3 -0.133412365686E+04 0.13792E-01 -0.50861E-02 1760 0.340E-01 0.756E-01 DAV: 4 -0.133411941748E+04 0.42394E-02 -0.53894E-02 1600 0.329E-01 0.317E-01 DAV: 5 -0.133411871286E+04 0.70462E-03 -0.96885E-03 1760 0.146E-01 0.165E-01 DAV: 6 -0.133411861958E+04 0.93275E-04 -0.28252E-03 1568 0.636E-02 0.658E-02 DAV: 7 -0.133411859098E+04 0.28602E-04 -0.17182E-04 1280 0.235E-02 228 F= -.13528547E+04 E0= -.13528547E+04 d E =-.251174E+00 curvature: -2.71 expect dE=-0.151E+01 dE for cont linesearch -0.204E-01 ZBRENT: increasing intervall opt : 1.2042 next Energy= -1352.768676 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133339945516E+04 0.71916E+00 -0.30292E+02 1408 0.227E+01 0.562E+00 DAV: 2 -0.133410607743E+04 -0.70662E+00 -0.81552E+00 1632 0.350E+00 0.249E+00 DAV: 3 -0.133404967049E+04 0.56407E-01 -0.20572E-01 1760 0.688E-01 0.148E+00 DAV: 4 -0.133403133272E+04 0.18338E-01 -0.19519E-01 1664 0.622E-01 0.642E-01 DAV: 5 -0.133402884547E+04 0.24873E-02 -0.34480E-02 1792 0.276E-01 0.302E-01 DAV: 6 -0.133402845178E+04 0.39368E-03 -0.87991E-03 1632 0.114E-01 0.127E-01 DAV: 7 -0.133402827328E+04 0.17851E-03 -0.56603E-04 1664 0.439E-02 0.864E-02 DAV: 8 -0.133402823006E+04 0.43221E-04 -0.33318E-04 1344 0.348E-02 229 F= -.13527473E+04 E0= -.13527473E+04 d E =-.143758E+00 curvature: 11.47 expect dE= 0.275E+02 dE for cont linesearch 0.500E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7178 next Energy= -1352.877180 (dE=-0.274E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133382785307E+04 0.20042E+00 -0.15122E+02 1408 0.160E+01 0.387E+00 DAV: 2 -0.133418517195E+04 -0.35732E+00 -0.41356E+00 1664 0.248E+00 0.192E+00 DAV: 3 -0.133415727117E+04 0.27901E-01 -0.10652E-01 1760 0.479E-01 0.126E+00 DAV: 4 -0.133414771787E+04 0.95533E-02 -0.13218E-01 1600 0.505E-01 0.505E-01 DAV: 5 -0.133414587305E+04 0.18448E-02 -0.24394E-02 1760 0.226E-01 0.298E-01 DAV: 6 -0.133414572986E+04 0.14319E-03 -0.68635E-03 1568 0.977E-02 0.139E-01 DAV: 7 -0.133414561261E+04 0.11726E-03 -0.50864E-04 1536 0.387E-02 0.731E-02 DAV: 8 -0.133414557857E+04 0.34032E-04 -0.19087E-04 1280 0.225E-02 230 F= -.13528766E+04 E0= -.13528766E+04 d E =-.273043E+00 curvature: -0.52 expect dE=-0.438E+00 dE for cont linesearch -0.172E-06 trial: gam= 0.95897 g(F)= 0.850E+00 g(S)= 0.000E+00 ort = 0.148E-02 (trialstep = 0.268E+00) search vector abs. value= 0.691E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133422304824E+04 -0.77436E-01 -0.44677E+01 1408 0.869E+00 0.207E+00 DAV: 2 -0.133432791195E+04 -0.10486E+00 -0.12030E+00 1632 0.136E+00 0.107E+00 DAV: 3 -0.133432152842E+04 0.63835E-02 -0.32313E-02 1696 0.274E-01 0.673E-01 DAV: 4 -0.133431971067E+04 0.18178E-02 -0.23686E-02 1600 0.217E-01 0.283E-01 DAV: 5 -0.133431948798E+04 0.22269E-03 -0.43914E-03 1856 0.102E-01 0.134E-01 DAV: 6 -0.133431960716E+04 -0.11918E-03 -0.10297E-03 1568 0.431E-02 0.538E-02 DAV: 7 -0.133431960498E+04 0.21843E-05 -0.10698E-04 1152 0.178E-02 231 F= -.13530430E+04 E0= -.13530430E+04 d E =-.166391E+00 trial-energy change: -0.166391 1 .order -0.164506 -0.228040 -0.100972 step: 0.4529(harm= 0.4808) dis= 0.04637 next Energy= -1353.078490 (dE=-0.202E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133431913231E+04 0.47485E-03 -0.21350E+01 1408 0.601E+00 0.144E+00 DAV: 2 -0.133436928314E+04 -0.50151E-01 -0.57623E-01 1632 0.942E-01 0.727E-01 DAV: 3 -0.133436614914E+04 0.31340E-02 -0.15563E-02 1760 0.191E-01 0.448E-01 DAV: 4 -0.133436529291E+04 0.85623E-03 -0.11351E-02 1664 0.151E-01 0.189E-01 DAV: 5 -0.133436519544E+04 0.97468E-04 -0.20660E-03 1824 0.703E-02 0.918E-02 DAV: 6 -0.133436526305E+04 -0.67611E-04 -0.51298E-04 1568 0.306E-02 232 F= -.13530834E+04 E0= -.13530834E+04 d E =-.206829E+00 curvature: -1.92 expect dE=-0.839E+00 dE for cont linesearch -0.619E-03 trial: gam= 0.40620 g(F)= 0.437E+00 g(S)= 0.000E+00 ort = 0.472E-01 (trialstep = 0.305E+00) search vector abs. value= 0.162E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133445057603E+04 -0.85381E-01 -0.13701E+01 1408 0.484E+00 0.125E+00 DAV: 2 -0.133448087681E+04 -0.30301E-01 -0.35026E-01 1664 0.745E-01 0.636E-01 DAV: 3 -0.133447868420E+04 0.21926E-02 -0.10036E-02 1760 0.152E-01 0.383E-01 DAV: 4 -0.133447799745E+04 0.68675E-03 -0.59944E-03 1696 0.121E-01 0.131E-01 DAV: 5 -0.133447799319E+04 0.42607E-05 -0.12050E-03 1664 0.563E-02 0.692E-02 DAV: 6 -0.133447799795E+04 -0.47618E-05 -0.30924E-04 1472 0.234E-02 233 F= -.13531958E+04 E0= -.13531958E+04 d E =-.112398E+00 trial-energy change: -0.112398 1 .order -0.111358 -0.139098 -0.083619 step: 0.6731(harm= 0.7644) dis= 0.03479 next Energy= -1353.248152 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133449840243E+04 -0.20409E-01 -0.19972E+01 1408 0.584E+00 0.152E+00 DAV: 2 -0.133454260939E+04 -0.44207E-01 -0.51191E-01 1696 0.900E-01 0.765E-01 DAV: 3 -0.133453923501E+04 0.33744E-02 -0.14676E-02 1792 0.185E-01 0.460E-01 DAV: 4 -0.133453810084E+04 0.11342E-02 -0.88639E-03 1664 0.148E-01 0.156E-01 DAV: 5 -0.133453805949E+04 0.41360E-04 -0.18494E-03 1696 0.704E-02 0.840E-02 DAV: 6 -0.133453805008E+04 0.94087E-05 -0.47146E-04 1568 0.292E-02 234 F= -.13532554E+04 E0= -.13532554E+04 d E =-.172010E+00 curvature: -1.30 expect dE=-0.533E+00 dE for cont linesearch -0.193E-02 trial: gam= 0.90676 g(F)= 0.410E+00 g(S)= 0.000E+00 ort = 0.490E-01 (trialstep = 0.335E+00) search vector abs. value= 0.183E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133461108819E+04 -0.73029E-01 -0.18674E+01 1408 0.566E+00 0.179E+00 DAV: 2 -0.133465431701E+04 -0.43229E-01 -0.48414E-01 1632 0.869E-01 0.626E-01 DAV: 3 -0.133465126203E+04 0.30550E-02 -0.11502E-02 1728 0.163E-01 0.339E-01 DAV: 4 -0.133465043277E+04 0.82926E-03 -0.67017E-03 1696 0.125E-01 0.118E-01 DAV: 5 -0.133465041938E+04 0.13391E-04 -0.11216E-03 1696 0.554E-02 0.675E-02 DAV: 6 -0.133465042538E+04 -0.60014E-05 -0.30001E-04 1472 0.240E-02 235 F= -.13533682E+04 E0= -.13533682E+04 d E =-.112783E+00 trial-energy change: -0.112783 1 .order -0.112450 -0.152143 -0.072757 step: 0.6414(harm= 0.6414) dis= 0.03682 next Energy= -1353.401235 (dE=-0.146E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133465063873E+04 -0.21934E-03 -0.15692E+01 1408 0.519E+00 0.164E+00 DAV: 2 -0.133468700884E+04 -0.36370E-01 -0.40757E-01 1632 0.798E-01 0.570E-01 DAV: 3 -0.133468439326E+04 0.26156E-02 -0.95937E-03 1792 0.150E-01 0.307E-01 DAV: 4 -0.133468366713E+04 0.72614E-03 -0.57293E-03 1696 0.116E-01 0.107E-01 DAV: 5 -0.133468365019E+04 0.16937E-04 -0.96414E-04 1696 0.514E-02 236 F= -.13534019E+04 E0= -.13534019E+04 d E =-.146442E+00 curvature: -1.29 expect dE=-0.562E+00 dE for cont linesearch -0.701E-05 trial: gam= 1.22235 g(F)= 0.436E+00 g(S)= 0.000E+00 ort = 0.315E-02 (trialstep = 0.228E+00) search vector abs. value= 0.317E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133472866386E+04 -0.44997E-01 -0.14701E+01 1408 0.497E+00 0.130E+00 DAV: 2 -0.133476152067E+04 -0.32857E-01 -0.36829E-01 1632 0.750E-01 0.609E-01 DAV: 3 -0.133475945838E+04 0.20623E-02 -0.86857E-03 1760 0.138E-01 0.365E-01 DAV: 4 -0.133475864517E+04 0.81321E-03 -0.54916E-03 1696 0.118E-01 0.110E-01 DAV: 5 -0.133475860993E+04 0.35239E-04 -0.11969E-03 1664 0.577E-02 0.676E-02 DAV: 6 -0.133475859010E+04 0.19830E-04 -0.30725E-04 1504 0.257E-02 237 F= -.13534797E+04 E0= -.13534797E+04 d E =-.777697E-01 trial-energy change: -0.077770 1 .order -0.077456 -0.100248 -0.054664 step: 0.5015(harm= 0.5015) dis= 0.03937 next Energy= -1353.512120 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133474618335E+04 0.12427E-01 -0.21181E+01 1408 0.597E+00 0.157E+00 DAV: 2 -0.133479332390E+04 -0.47141E-01 -0.52980E-01 1632 0.901E-01 0.728E-01 DAV: 3 -0.133479029216E+04 0.30317E-02 -0.12621E-02 1824 0.166E-01 0.434E-01 DAV: 4 -0.133478899689E+04 0.12953E-02 -0.77444E-03 1664 0.141E-01 0.132E-01 DAV: 5 -0.133478893006E+04 0.66830E-04 -0.17174E-03 1664 0.697E-02 0.823E-02 DAV: 6 -0.133478889195E+04 0.38103E-04 -0.46441E-04 1568 0.318E-02 238 F= -.13535134E+04 E0= -.13535134E+04 d E =-.111527E+00 curvature: -1.81 expect dE=-0.557E+00 dE for cont linesearch -0.604E-05 trial: gam= 0.58432 g(F)= 0.308E+00 g(S)= 0.000E+00 ort = 0.326E-02 (trialstep = 0.283E+00) search vector abs. value= 0.140E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133484191710E+04 -0.52987E-01 -0.10444E+01 1408 0.410E+00 0.902E-01 DAV: 2 -0.133486545889E+04 -0.23542E-01 -0.25841E-01 1664 0.611E-01 0.413E-01 DAV: 3 -0.133486438998E+04 0.10689E-02 -0.56046E-03 1792 0.102E-01 0.255E-01 DAV: 4 -0.133486391026E+04 0.47972E-03 -0.33408E-03 1696 0.859E-02 0.849E-02 DAV: 5 -0.133486395486E+04 -0.44600E-04 -0.64876E-04 1632 0.374E-02 239 F= -.13535895E+04 E0= -.13535895E+04 d E =-.761293E-01 trial-energy change: -0.076129 1 .order -0.075928 -0.087522 -0.064335 step: 1.0672(harm= 1.0672) dis= 0.05250 next Energy= -1353.678593 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133477619634E+04 0.87714E-01 -0.80272E+01 1408 0.114E+01 0.252E+00 DAV: 2 -0.133495740524E+04 -0.18121E+00 -0.19811E+00 1664 0.169E+00 0.116E+00 DAV: 3 -0.133494859350E+04 0.88117E-02 -0.43125E-02 1792 0.285E-01 0.708E-01 DAV: 4 -0.133494438463E+04 0.42089E-02 -0.25870E-02 1664 0.239E-01 0.239E-01 DAV: 5 -0.133494458877E+04 -0.20414E-03 -0.50535E-03 1632 0.105E-01 0.135E-01 DAV: 6 -0.133494460377E+04 -0.14999E-04 -0.13540E-03 1568 0.491E-02 0.745E-02 DAV: 7 -0.133494459479E+04 0.89778E-05 -0.13404E-04 1216 0.202E-02 240 F= -.13536735E+04 E0= -.13536735E+04 d E =-.160120E+00 curvature: -2.41 expect dE=-0.189E+01 dE for cont linesearch -0.271E-03 trial: gam= 2.59092 g(F)= 0.788E+00 g(S)= 0.000E+00 ort =-0.125E-01 (trialstep = 0.608E-01) search vector abs. value= 0.101E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133498060077E+04 -0.35997E-01 -0.36312E+00 1472 0.239E+00 0.486E-01 DAV: 2 -0.133498892530E+04 -0.83245E-02 -0.90286E-02 1600 0.357E-01 0.229E-01 DAV: 3 -0.133498863196E+04 0.29334E-03 -0.18885E-03 1728 0.570E-02 0.149E-01 DAV: 4 -0.133498851412E+04 0.11784E-03 -0.13869E-03 1568 0.545E-02 0.515E-02 DAV: 5 -0.133498855371E+04 -0.39588E-04 -0.26946E-04 1600 0.231E-02 241 F= -.13537176E+04 E0= -.13537176E+04 d E =-.441128E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.044113 1 .order -0.043896 -0.045926 -0.041866 step: 0.2432(harm= 0.6879) dis= 0.03178 next Energy= -1353.933335 (dE=-0.260E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133502331264E+04 -0.34799E-01 -0.32552E+01 1408 0.715E+00 0.145E+00 DAV: 2 -0.133509756950E+04 -0.74257E-01 -0.80670E-01 1600 0.106E+00 0.689E-01 DAV: 3 -0.133509471285E+04 0.28567E-02 -0.16613E-02 1728 0.170E-01 0.448E-01 DAV: 4 -0.133509312846E+04 0.15844E-02 -0.12628E-02 1600 0.164E-01 0.152E-01 DAV: 5 -0.133509321693E+04 -0.88472E-04 -0.24058E-03 1632 0.692E-02 0.957E-02 DAV: 6 -0.133509319582E+04 0.21110E-04 -0.79056E-04 1504 0.356E-02 242 F= -.13538230E+04 E0= -.13538230E+04 d E =-.149443E+00 curvature: -2.28 expect dE=-0.957E+00 dE for cont linesearch -0.475E-01 ZBRENT: increasing intervall opt : 0.6080 next Energy= -1353.905834 (dE=-0.232E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133489835663E+04 0.19486E+00 -0.13014E+02 1408 0.143E+01 0.292E+00 DAV: 2 -0.133519840472E+04 -0.30005E+00 -0.32541E+00 1632 0.214E+00 0.140E+00 DAV: 3 -0.133518668026E+04 0.11724E-01 -0.67114E-02 1792 0.342E-01 0.914E-01 DAV: 4 -0.133517985694E+04 0.68233E-02 -0.49962E-02 1664 0.323E-01 0.310E-01 DAV: 5 -0.133518010327E+04 -0.24634E-03 -0.93874E-03 1664 0.136E-01 0.187E-01 DAV: 6 -0.133518001622E+04 0.87048E-04 -0.29077E-03 1664 0.682E-02 0.994E-02 DAV: 7 -0.133517997611E+04 0.40113E-04 -0.28939E-04 1472 0.277E-02 243 F= -.13539121E+04 E0= -.13539121E+04 d E =-.238577E+00 curvature: -3.99 expect dE=-0.201E+01 dE for cont linesearch -0.159E-03 trial: gam= 0.47978 g(F)= 0.503E+00 g(S)= 0.000E+00 ort = 0.200E-01 (trialstep = 0.170E+00) search vector abs. value= 0.284E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133523312528E+04 -0.53109E-01 -0.89493E+00 1472 0.381E+00 0.103E+00 DAV: 2 -0.133525432984E+04 -0.21205E-01 -0.24440E-01 1632 0.597E-01 0.428E-01 DAV: 3 -0.133525296372E+04 0.13661E-02 -0.60526E-03 1760 0.112E-01 0.256E-01 DAV: 4 -0.133525243487E+04 0.52885E-03 -0.40907E-03 1664 0.952E-02 0.934E-02 DAV: 5 -0.133525245359E+04 -0.18725E-04 -0.80007E-04 1728 0.421E-02 244 F= -.13539835E+04 E0= -.13539835E+04 d E =-.713925E-01 trial-energy change: -0.071393 1 .order -0.071313 -0.087246 -0.055380 step: 0.4661(harm= 0.4661) dis= 0.02899 next Energy= -1354.031549 (dE=-0.119E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133524371578E+04 0.87191E-02 -0.26946E+01 1408 0.661E+00 0.179E+00 DAV: 2 -0.133530729093E+04 -0.63575E-01 -0.73469E-01 1632 0.103E+00 0.747E-01 DAV: 3 -0.133530315858E+04 0.41323E-02 -0.18165E-02 1792 0.194E-01 0.451E-01 DAV: 4 -0.133530143804E+04 0.17205E-02 -0.12578E-02 1632 0.166E-01 0.164E-01 DAV: 5 -0.133530140082E+04 0.37226E-04 -0.24763E-03 1760 0.745E-02 0.921E-02 DAV: 6 -0.133530137545E+04 0.25372E-04 -0.62874E-04 1568 0.333E-02 245 F= -.13540308E+04 E0= -.13540308E+04 d E =-.118640E+00 curvature: -1.29 expect dE=-0.439E+00 dE for cont linesearch -0.112E-04 trial: gam= 0.70275 g(F)= 0.340E+00 g(S)= 0.000E+00 ort =-0.497E-02 (trialstep = 0.229E+00) search vector abs. value= 0.174E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133534742562E+04 -0.46025E-01 -0.10793E+01 1408 0.417E+00 0.115E+00 DAV: 2 -0.133537219494E+04 -0.24769E-01 -0.29334E-01 1664 0.647E-01 0.485E-01 DAV: 3 -0.133537078490E+04 0.14100E-02 -0.79553E-03 1728 0.121E-01 0.289E-01 DAV: 4 -0.133537026773E+04 0.51717E-03 -0.57168E-03 1600 0.102E-01 0.118E-01 DAV: 5 -0.133537026020E+04 0.75289E-05 -0.91887E-04 1728 0.458E-02 246 F= -.13540946E+04 E0= -.13540946E+04 d E =-.637998E-01 trial-energy change: -0.063800 1 .order -0.063667 -0.077131 -0.050204 step: 0.6571(harm= 0.6571) dis= 0.02734 next Energy= -1354.141221 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133534702574E+04 0.23242E-01 -0.37436E+01 1408 0.776E+00 0.214E+00 DAV: 2 -0.133543319447E+04 -0.86169E-01 -0.10238E+00 1696 0.121E+00 0.914E-01 DAV: 3 -0.133542801461E+04 0.51799E-02 -0.27566E-02 1728 0.228E-01 0.546E-01 DAV: 4 -0.133542598159E+04 0.20330E-02 -0.20354E-02 1600 0.191E-01 0.225E-01 DAV: 5 -0.133542583200E+04 0.14958E-03 -0.32601E-03 1792 0.871E-02 0.109E-01 DAV: 6 -0.133542585961E+04 -0.27611E-04 -0.96481E-04 1600 0.392E-02 247 F= -.13541408E+04 E0= -.13541408E+04 d E =-.110073E+00 curvature: -1.70 expect dE=-0.708E+00 dE for cont linesearch -0.197E-04 trial: gam= 1.22358 g(F)= 0.417E+00 g(S)= 0.000E+00 ort =-0.449E-02 (trialstep = 0.182E+00) search vector abs. value= 0.301E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133547022379E+04 -0.44392E-01 -0.11756E+01 1408 0.435E+00 0.106E+00 DAV: 2 -0.133549705343E+04 -0.26830E-01 -0.31467E-01 1664 0.670E-01 0.454E-01 DAV: 3 -0.133549546855E+04 0.15849E-02 -0.78232E-03 1760 0.124E-01 0.278E-01 DAV: 4 -0.133549487850E+04 0.59005E-03 -0.51381E-03 1568 0.977E-02 0.115E-01 DAV: 5 -0.133549487076E+04 0.77338E-05 -0.86276E-04 1760 0.455E-02 248 F= -.13542046E+04 E0= -.13542046E+04 d E =-.637565E-01 trial-energy change: -0.063757 1 .order -0.063524 -0.074904 -0.052144 step: 0.5988(harm= 0.5988) dis= 0.02922 next Energy= -1354.264082 (dE=-0.123E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133543949773E+04 0.55381E-01 -0.61583E+01 1408 0.996E+00 0.244E+00 DAV: 2 -0.133557958992E+04 -0.14009E+00 -0.16444E+00 1728 0.153E+00 0.105E+00 DAV: 3 -0.133557090635E+04 0.86836E-02 -0.41037E-02 1792 0.284E-01 0.641E-01 DAV: 4 -0.133556748893E+04 0.34174E-02 -0.26624E-02 1600 0.222E-01 0.266E-01 DAV: 5 -0.133556731911E+04 0.16982E-03 -0.44621E-03 1792 0.104E-01 0.116E-01 DAV: 6 -0.133556737360E+04 -0.54487E-04 -0.11399E-03 1536 0.447E-02 0.568E-02 DAV: 7 -0.133556740288E+04 -0.29282E-04 -0.85519E-05 1184 0.170E-02 249 F= -.13542650E+04 E0= -.13542650E+04 d E =-.124195E+00 curvature: -2.19 expect dE=-0.688E+00 dE for cont linesearch -0.442E-05 trial: gam= 0.74501 g(F)= 0.314E+00 g(S)= 0.000E+00 ort =-0.246E-02 (trialstep = 0.265E+00) search vector abs. value= 0.198E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133560693942E+04 -0.39566E-01 -0.17356E+01 1408 0.521E+00 0.120E+00 DAV: 2 -0.133564668159E+04 -0.39742E-01 -0.44002E-01 1632 0.789E-01 0.562E-01 DAV: 3 -0.133564455080E+04 0.21308E-02 -0.95142E-03 1792 0.135E-01 0.350E-01 DAV: 4 -0.133564357598E+04 0.97481E-03 -0.80769E-03 1568 0.129E-01 0.125E-01 DAV: 5 -0.133564361746E+04 -0.41474E-04 -0.15196E-03 1696 0.544E-02 0.746E-02 DAV: 6 -0.133564361967E+04 -0.22103E-05 -0.49896E-04 1408 0.268E-02 250 F= -.13543330E+04 E0= -.13543330E+04 d E =-.679476E-01 trial-energy change: -0.067948 1 .order -0.067470 -0.082930 -0.052009 step: 0.6310(harm= 0.7116) dis= 0.02259 next Energy= -1354.370054 (dE=-0.105E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133562789066E+04 0.15727E-01 -0.32953E+01 1408 0.719E+00 0.165E+00 DAV: 2 -0.133570350611E+04 -0.75615E-01 -0.83830E-01 1632 0.109E+00 0.776E-01 DAV: 3 -0.133569945943E+04 0.40467E-02 -0.18048E-02 1792 0.186E-01 0.485E-01 DAV: 4 -0.133569752033E+04 0.19391E-02 -0.15223E-02 1600 0.178E-01 0.172E-01 DAV: 5 -0.133569756799E+04 -0.47657E-04 -0.28921E-03 1696 0.751E-02 0.103E-01 DAV: 6 -0.133569754707E+04 0.20913E-04 -0.95574E-04 1536 0.370E-02 251 F= -.13543753E+04 E0= -.13543753E+04 d E =-.110321E+00 curvature: -2.18 expect dE=-0.720E+00 dE for cont linesearch -0.113E-02 trial: gam= 0.91666 g(F)= 0.330E+00 g(S)= 0.000E+00 ort = 0.321E-01 (trialstep = 0.326E+00) search vector abs. value= 0.205E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133573301732E+04 -0.35449E-01 -0.30023E+01 1408 0.684E+00 0.179E+00 DAV: 2 -0.133580181847E+04 -0.68801E-01 -0.75939E-01 1632 0.103E+00 0.660E-01 DAV: 3 -0.133579813824E+04 0.36802E-02 -0.15277E-02 1760 0.175E-01 0.396E-01 DAV: 4 -0.133579681743E+04 0.13208E-02 -0.11148E-02 1600 0.151E-01 0.141E-01 DAV: 5 -0.133579688306E+04 -0.65627E-04 -0.19938E-03 1696 0.633E-02 0.884E-02 DAV: 6 -0.133579692564E+04 -0.42578E-04 -0.60271E-04 1504 0.314E-02 252 F= -.13544674E+04 E0= -.13544674E+04 d E =-.920103E-01 trial-energy change: -0.092010 1 .order -0.088994 -0.117405 -0.060583 step: 0.5526(harm= 0.6745) dis= 0.01819 next Energy= -1354.489338 (dE=-0.114E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133580149455E+04 -0.46115E-02 -0.14424E+01 1408 0.474E+00 0.125E+00 DAV: 2 -0.133583450742E+04 -0.33013E-01 -0.36422E-01 1632 0.716E-01 0.457E-01 DAV: 3 -0.133583274148E+04 0.17659E-02 -0.73370E-03 1792 0.121E-01 0.273E-01 DAV: 4 -0.133583210889E+04 0.63260E-03 -0.53200E-03 1600 0.105E-01 0.956E-02 DAV: 5 -0.133583214583E+04 -0.36942E-04 -0.98220E-04 1664 0.446E-02 253 F= -.13544973E+04 E0= -.13544973E+04 d E =-.121930E+00 curvature: -1.69 expect dE=-0.388E+00 dE for cont linesearch -0.488E-02 ZBRENT: increasing intervall opt : 1.0049 next Energy= -1354.483035 (dE=-0.108E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133570024781E+04 0.13186E+00 -0.57526E+01 1408 0.946E+00 0.251E+00 DAV: 2 -0.133583237115E+04 -0.13212E+00 -0.14618E+00 1632 0.144E+00 0.921E-01 DAV: 3 -0.133582501833E+04 0.73528E-02 -0.29411E-02 1792 0.245E-01 0.547E-01 DAV: 4 -0.133582230194E+04 0.27164E-02 -0.22403E-02 1632 0.215E-01 0.197E-01 DAV: 5 -0.133582233900E+04 -0.37053E-04 -0.40338E-03 1696 0.907E-02 0.127E-01 DAV: 6 -0.133582235070E+04 -0.11704E-04 -0.12289E-03 1472 0.455E-02 0.596E-02 DAV: 7 -0.133582236659E+04 -0.15892E-04 -0.11759E-04 1216 0.191E-02 254 F= -.13544763E+04 E0= -.13544763E+04 d E =-.100995E+00 curvature: 4.92 expect dE= 0.463E+01 dE for cont linesearch 0.650E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6968 next Energy= -1354.502828 (dE=-0.127E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133578484551E+04 0.37505E-01 -0.26685E+01 1408 0.645E+00 0.166E+00 DAV: 2 -0.133584538266E+04 -0.60537E-01 -0.66649E-01 1664 0.969E-01 0.630E-01 DAV: 3 -0.133584204290E+04 0.33398E-02 -0.13245E-02 1760 0.163E-01 0.375E-01 DAV: 4 -0.133584083407E+04 0.12088E-02 -0.10259E-02 1600 0.144E-01 0.129E-01 DAV: 5 -0.133584087204E+04 -0.37978E-04 -0.18366E-03 1696 0.598E-02 0.858E-02 DAV: 6 -0.133584087648E+04 -0.44317E-05 -0.53229E-04 1472 0.290E-02 255 F= -.13545025E+04 E0= -.13545025E+04 d E =-.127187E+00 curvature: -0.42 expect dE=-0.160E+00 dE for cont linesearch -0.177E-05 trial: gam= 1.37238 g(F)= 0.381E+00 g(S)= 0.000E+00 ort = 0.294E-02 (trialstep = 0.193E+00) search vector abs. value= 0.426E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133586213451E+04 -0.21262E-01 -0.22041E+01 1408 0.586E+00 0.122E+00 DAV: 2 -0.133591061941E+04 -0.48485E-01 -0.54133E-01 1632 0.877E-01 0.574E-01 DAV: 3 -0.133590807130E+04 0.25481E-02 -0.11532E-02 1856 0.150E-01 0.367E-01 DAV: 4 -0.133590674208E+04 0.13292E-02 -0.10668E-02 1600 0.151E-01 0.142E-01 DAV: 5 -0.133590676821E+04 -0.26131E-04 -0.20075E-03 1696 0.614E-02 0.897E-02 DAV: 6 -0.133590670912E+04 0.59090E-04 -0.71188E-04 1536 0.336E-02 256 F= -.13545608E+04 E0= -.13545608E+04 d E =-.582341E-01 trial-energy change: -0.058234 1 .order -0.059148 -0.074386 -0.043910 step: 0.4716(harm= 0.4716) dis= 0.02421 next Energy= -1354.593310 (dE=-0.908E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133585883013E+04 0.47938E-01 -0.45846E+01 1408 0.845E+00 0.178E+00 DAV: 2 -0.133596089426E+04 -0.10206E+00 -0.11396E+00 1632 0.127E+00 0.822E-01 DAV: 3 -0.133595569181E+04 0.52024E-02 -0.23940E-02 1792 0.217E-01 0.527E-01 DAV: 4 -0.133595295974E+04 0.27321E-02 -0.22011E-02 1632 0.217E-01 0.204E-01 DAV: 5 -0.133595301533E+04 -0.55593E-04 -0.41596E-03 1696 0.890E-02 0.129E-01 DAV: 6 -0.133595290913E+04 0.10620E-03 -0.14874E-03 1568 0.487E-02 0.535E-02 DAV: 7 -0.133595292071E+04 -0.11578E-04 -0.12143E-04 1280 0.167E-02 257 F= -.13545957E+04 E0= -.13545957E+04 d E =-.931933E-01 curvature: -2.61 expect dE=-0.645E+00 dE for cont linesearch -0.106E-03 trial: gam= 0.46429 g(F)= 0.247E+00 g(S)= 0.000E+00 ort = 0.132E-01 (trialstep = 0.249E+00) search vector abs. value= 0.118E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133598782046E+04 -0.34911E-01 -0.98009E+00 1408 0.395E+00 0.970E-01 DAV: 2 -0.133601042597E+04 -0.22606E-01 -0.26106E-01 1632 0.615E-01 0.428E-01 DAV: 3 -0.133600900556E+04 0.14204E-02 -0.66593E-03 1760 0.116E-01 0.259E-01 DAV: 4 -0.133600846584E+04 0.53972E-03 -0.51627E-03 1568 0.966E-02 0.110E-01 DAV: 5 -0.133600845243E+04 0.13412E-04 -0.86478E-04 1664 0.413E-02 258 F= -.13546472E+04 E0= -.13546472E+04 d E =-.514725E-01 trial-energy change: -0.051473 1 .order -0.051797 -0.063111 -0.040484 step: 0.6942(harm= 0.6942) dis= 0.02094 next Energy= -1354.683735 (dE=-0.880E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133598412921E+04 0.24337E-01 -0.31322E+01 1408 0.706E+00 0.175E+00 DAV: 2 -0.133605605032E+04 -0.71921E-01 -0.83541E-01 1632 0.110E+00 0.768E-01 DAV: 3 -0.133605145439E+04 0.45959E-02 -0.21579E-02 1792 0.209E-01 0.462E-01 DAV: 4 -0.133604968229E+04 0.17721E-02 -0.16629E-02 1600 0.173E-01 0.198E-01 DAV: 5 -0.133604958673E+04 0.95555E-04 -0.27764E-03 1792 0.740E-02 0.969E-02 DAV: 6 -0.133604961099E+04 -0.24258E-04 -0.70686E-04 1536 0.323E-02 259 F= -.13546809E+04 E0= -.13546809E+04 d E =-.851610E-01 curvature: -1.61 expect dE=-0.540E+00 dE for cont linesearch -0.268E-03 trial: gam= 1.45992 g(F)= 0.335E+00 g(S)= 0.000E+00 ort =-0.140E-01 (trialstep = 0.142E+00) search vector abs. value= 0.280E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133607955692E+04 -0.29970E-01 -0.72029E+00 1408 0.336E+00 0.759E-01 DAV: 2 -0.133609552868E+04 -0.15972E-01 -0.18787E-01 1632 0.515E-01 0.364E-01 DAV: 3 -0.133609474911E+04 0.77957E-03 -0.49696E-03 1728 0.955E-02 0.231E-01 DAV: 4 -0.133609438092E+04 0.36820E-03 -0.37300E-03 1632 0.802E-02 0.105E-01 DAV: 5 -0.133609439362E+04 -0.12704E-04 -0.60697E-04 1600 0.352E-02 260 F= -.13547215E+04 E0= -.13547215E+04 d E =-.406023E-01 trial-energy change: -0.040602 1 .order -0.040024 -0.044628 -0.035419 step: 0.4049(harm= 0.6878) dis= 0.01871 next Energy= -1354.757981 (dE=-0.771E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133610042747E+04 -0.60466E-02 -0.24647E+01 1408 0.621E+00 0.140E+00 DAV: 2 -0.133615494342E+04 -0.54516E-01 -0.64537E-01 1632 0.954E-01 0.680E-01 DAV: 3 -0.133615211542E+04 0.28280E-02 -0.17312E-02 1728 0.179E-01 0.430E-01 DAV: 4 -0.133615068443E+04 0.14310E-02 -0.13005E-02 1600 0.149E-01 0.198E-01 DAV: 5 -0.133615063533E+04 0.49100E-04 -0.21100E-03 1760 0.654E-02 0.900E-02 DAV: 6 -0.133615066203E+04 -0.26701E-04 -0.61766E-04 1536 0.319E-02 261 F= -.13547699E+04 E0= -.13547699E+04 d E =-.889923E-01 curvature: -2.24 expect dE=-0.423E+00 dE for cont linesearch -0.102E-01 ZBRENT: increasing intervall opt : 0.9309 next Energy= -1354.757404 (dE=-0.765E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133596092413E+04 0.18971E+00 -0.98693E+01 1408 0.124E+01 0.282E+00 DAV: 2 -0.133618102746E+04 -0.22010E+00 -0.25968E+00 1632 0.191E+00 0.135E+00 DAV: 3 -0.133616951395E+04 0.11514E-01 -0.69599E-02 1760 0.357E-01 0.857E-01 DAV: 4 -0.133616329096E+04 0.62230E-02 -0.49724E-02 1632 0.292E-01 0.400E-01 DAV: 5 -0.133616300515E+04 0.28581E-03 -0.80469E-03 1792 0.127E-01 0.185E-01 DAV: 6 -0.133616303003E+04 -0.24876E-04 -0.24045E-03 1568 0.632E-02 0.772E-02 DAV: 7 -0.133616304409E+04 -0.14060E-04 -0.24844E-04 1376 0.237E-02 262 F= -.13547660E+04 E0= -.13547660E+04 d E =-.851111E-01 curvature: 2.74 expect dE= 0.168E+01 dE for cont linesearch 0.172E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6468 next Energy= -1354.783531 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133611470989E+04 0.48320E-01 -0.28751E+01 1408 0.670E+00 0.152E+00 DAV: 2 -0.133617781103E+04 -0.63101E-01 -0.74744E-01 1696 0.103E+00 0.734E-01 DAV: 3 -0.133617419634E+04 0.36147E-02 -0.18674E-02 1760 0.186E-01 0.449E-01 DAV: 4 -0.133617261128E+04 0.15851E-02 -0.15079E-02 1632 0.157E-01 0.204E-01 DAV: 5 -0.133617253521E+04 0.76071E-04 -0.23284E-03 1760 0.689E-02 0.917E-02 DAV: 6 -0.133617256354E+04 -0.28338E-04 -0.66311E-04 1536 0.324E-02 263 F= -.13547844E+04 E0= -.13547844E+04 d E =-.103497E+00 curvature: -2.18 expect dE=-0.645E+00 dE for cont linesearch -0.117E-03 trial: gam= 0.73252 g(F)= 0.296E+00 g(S)= 0.000E+00 ort = 0.123E-01 (trialstep = 0.243E+00) search vector abs. value= 0.182E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133620271164E+04 -0.30176E-01 -0.14605E+01 1408 0.477E+00 0.110E+00 DAV: 2 -0.133623508932E+04 -0.32378E-01 -0.37430E-01 1664 0.739E-01 0.534E-01 DAV: 3 -0.133623315577E+04 0.19335E-02 -0.88396E-03 1728 0.133E-01 0.334E-01 DAV: 4 -0.133623224870E+04 0.90707E-03 -0.61489E-03 1600 0.113E-01 0.124E-01 DAV: 5 -0.133623225406E+04 -0.53574E-05 -0.11665E-03 1696 0.491E-02 0.655E-02 DAV: 6 -0.133623224942E+04 0.46393E-05 -0.34421E-04 1440 0.243E-02 264 F= -.13548398E+04 E0= -.13548398E+04 d E =-.554003E-01 trial-energy change: -0.055400 1 .order -0.055608 -0.074144 -0.037072 step: 0.4858(harm= 0.4858) dis= 0.01578 next Energy= -1354.858523 (dE=-0.741E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133622750081E+04 0.47533E-02 -0.14644E+01 1408 0.477E+00 0.112E+00 DAV: 2 -0.133626044445E+04 -0.32944E-01 -0.38067E-01 1664 0.742E-01 0.529E-01 DAV: 3 -0.133625857887E+04 0.18656E-02 -0.88770E-03 1728 0.133E-01 0.332E-01 DAV: 4 -0.133625771273E+04 0.86614E-03 -0.61434E-03 1632 0.113E-01 0.123E-01 DAV: 5 -0.133625772485E+04 -0.12119E-04 -0.11847E-03 1728 0.497E-02 0.653E-02 DAV: 6 -0.133625772652E+04 -0.16722E-05 -0.34770E-04 1376 0.245E-02 265 F= -.13548609E+04 E0= -.13548609E+04 d E =-.765665E-01 curvature: -1.45 expect dE=-0.243E+00 dE for cont linesearch -0.222E-03 trial: gam= 0.53860 g(F)= 0.168E+00 g(S)= 0.000E+00 ort = 0.167E-01 (trialstep = 0.291E+00) search vector abs. value= 0.713E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133628211330E+04 -0.24388E-01 -0.85631E+00 1408 0.365E+00 0.948E-01 DAV: 2 -0.133630108859E+04 -0.18975E-01 -0.21470E-01 1632 0.561E-01 0.380E-01 DAV: 3 -0.133629998430E+04 0.11043E-02 -0.49659E-03 1728 0.972E-02 0.233E-01 DAV: 4 -0.133629948453E+04 0.49978E-03 -0.33988E-03 1664 0.857E-02 0.825E-02 DAV: 5 -0.133629950724E+04 -0.22716E-04 -0.64613E-04 1632 0.376E-02 266 F= -.13549026E+04 E0= -.13549026E+04 d E =-.416275E-01 trial-energy change: -0.041627 1 .order -0.041589 -0.051583 -0.031595 step: 0.7522(harm= 0.7522) dis= 0.01542 next Energy= -1354.927507 (dE=-0.666E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133628150035E+04 0.17984E-01 -0.21352E+01 1408 0.577E+00 0.150E+00 DAV: 2 -0.133632893091E+04 -0.47431E-01 -0.53658E-01 1632 0.887E-01 0.605E-01 DAV: 3 -0.133632612690E+04 0.28040E-02 -0.12341E-02 1760 0.154E-01 0.373E-01 DAV: 4 -0.133632482777E+04 0.12991E-02 -0.89034E-03 1664 0.138E-01 0.132E-01 DAV: 5 -0.133632485356E+04 -0.25788E-04 -0.16581E-03 1696 0.603E-02 0.777E-02 DAV: 6 -0.133632483376E+04 0.19800E-04 -0.52368E-04 1536 0.305E-02 267 F= -.13549277E+04 E0= -.13549277E+04 d E =-.667205E-01 curvature: -1.52 expect dE=-0.375E+00 dE for cont linesearch -0.120E-05 trial: gam= 1.58476 g(F)= 0.247E+00 g(S)= 0.000E+00 ort = 0.750E-03 (trialstep = 0.134E+00) search vector abs. value= 0.204E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133634635670E+04 -0.21503E-01 -0.45967E+00 1472 0.268E+00 0.559E-01 DAV: 2 -0.133635629370E+04 -0.99370E-02 -0.11182E-01 1664 0.402E-01 0.258E-01 DAV: 3 -0.133635588328E+04 0.41042E-03 -0.24794E-03 1760 0.647E-02 0.166E-01 DAV: 4 -0.133635567387E+04 0.20941E-03 -0.16777E-03 1696 0.575E-02 0.652E-02 DAV: 5 -0.133635569526E+04 -0.21393E-04 -0.31261E-04 1568 0.252E-02 268 F= -.13549578E+04 E0= -.13549578E+04 d E =-.301589E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.030159 1 .order -0.029894 -0.033291 -0.026497 step: 0.5363(harm= 0.6570) dis= 0.01700 next Energy= -1355.009231 (dE=-0.816E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133632109798E+04 0.34576E-01 -0.41298E+01 1408 0.805E+00 0.165E+00 DAV: 2 -0.133641019486E+04 -0.89097E-01 -0.10023E+00 1632 0.121E+00 0.788E-01 DAV: 3 -0.133640630171E+04 0.38931E-02 -0.22816E-02 1760 0.197E-01 0.505E-01 DAV: 4 -0.133640387288E+04 0.24288E-02 -0.15802E-02 1664 0.175E-01 0.201E-01 DAV: 5 -0.133640391573E+04 -0.42858E-04 -0.29524E-03 1696 0.768E-02 0.102E-01 DAV: 6 -0.133640393574E+04 -0.20010E-04 -0.10021E-03 1632 0.422E-02 0.486E-02 DAV: 7 -0.133640394669E+04 -0.10946E-04 -0.93025E-05 1248 0.144E-02 269 F= -.13550041E+04 E0= -.13550041E+04 d E =-.764250E-01 curvature: -2.56 expect dE=-0.441E+00 dE for cont linesearch -0.115E-02 trial: gam= 0.48876 g(F)= 0.172E+00 g(S)= 0.000E+00 ort = 0.302E-01 (trialstep = 0.215E+00) search vector abs. value= 0.690E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133643032361E+04 -0.26388E-01 -0.38099E+00 1472 0.248E+00 0.672E-01 DAV: 2 -0.133643893636E+04 -0.86128E-02 -0.10004E-01 1696 0.387E-01 0.314E-01 DAV: 3 -0.133643833075E+04 0.60561E-03 -0.26991E-03 1792 0.770E-02 0.187E-01 DAV: 4 -0.133643810861E+04 0.22214E-03 -0.14031E-03 1600 0.584E-02 0.590E-02 DAV: 5 -0.133643812905E+04 -0.20438E-04 -0.31709E-04 1536 0.272E-02 270 F= -.13550368E+04 E0= -.13550368E+04 d E =-.327095E-01 trial-energy change: -0.032710 1 .order -0.032413 -0.040149 -0.024677 step: 0.5567(harm= 0.5567) dis= 0.01075 next Energy= -1355.056186 (dE=-0.521E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133644093792E+04 -0.28293E-02 -0.96709E+00 1408 0.395E+00 0.108E+00 DAV: 2 -0.133646254085E+04 -0.21603E-01 -0.25230E-01 1696 0.615E-01 0.497E-01 DAV: 3 -0.133646097514E+04 0.15657E-02 -0.68093E-03 1792 0.123E-01 0.294E-01 DAV: 4 -0.133646031746E+04 0.65768E-03 -0.35583E-03 1664 0.944E-02 0.938E-02 DAV: 5 -0.133646032379E+04 -0.63370E-05 -0.84213E-04 1696 0.444E-02 271 F= -.13550567E+04 E0= -.13550567E+04 d E =-.525949E-01 curvature: -1.03 expect dE=-0.135E+00 dE for cont linesearch -0.139E-04 trial: gam= 0.85982 g(F)= 0.131E+00 g(S)= 0.000E+00 ort = 0.306E-02 (trialstep = 0.283E+00) search vector abs. value= 0.646E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133647995464E+04 -0.19637E-01 -0.64781E+00 1408 0.321E+00 0.102E+00 DAV: 2 -0.133649479639E+04 -0.14842E-01 -0.16809E-01 1664 0.496E-01 0.347E-01 DAV: 3 -0.133649400509E+04 0.79130E-03 -0.45485E-03 1792 0.935E-02 0.202E-01 DAV: 4 -0.133649372133E+04 0.28376E-03 -0.26355E-03 1632 0.733E-02 0.807E-02 DAV: 5 -0.133649372876E+04 -0.74258E-05 -0.40087E-04 1568 0.311E-02 272 F= -.13550881E+04 E0= -.13550881E+04 d E =-.314575E-01 trial-energy change: -0.031458 1 .order -0.031383 -0.037927 -0.024840 step: 0.8201(harm= 0.8201) dis= 0.01633 next Energy= -1355.111645 (dE=-0.550E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133647062276E+04 0.23099E-01 -0.23333E+01 1408 0.610E+00 0.194E+00 DAV: 2 -0.133652393524E+04 -0.53312E-01 -0.60251E-01 1664 0.941E-01 0.661E-01 DAV: 3 -0.133652097507E+04 0.29602E-02 -0.16210E-02 1760 0.177E-01 0.382E-01 DAV: 4 -0.133651985060E+04 0.11245E-02 -0.91524E-03 1632 0.138E-01 0.151E-01 DAV: 5 -0.133651986494E+04 -0.14348E-04 -0.14017E-03 1664 0.579E-02 0.820E-02 DAV: 6 -0.133651986807E+04 -0.31290E-05 -0.63108E-04 1472 0.327E-02 273 F= -.13551107E+04 E0= -.13551107E+04 d E =-.540003E-01 curvature: -1.98 expect dE=-0.402E+00 dE for cont linesearch -0.901E-04 trial: gam= 1.51896 g(F)= 0.203E+00 g(S)= 0.000E+00 ort =-0.543E-02 (trialstep = 0.150E+00) search vector abs. value= 0.168E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133653633969E+04 -0.16475E-01 -0.47349E+00 1472 0.277E+00 0.598E-01 DAV: 2 -0.133654684078E+04 -0.10501E-01 -0.11743E-01 1664 0.417E-01 0.282E-01 DAV: 3 -0.133654633275E+04 0.50803E-03 -0.26990E-03 1824 0.712E-02 0.185E-01 DAV: 4 -0.133654605462E+04 0.27813E-03 -0.17932E-03 1600 0.672E-02 0.634E-02 DAV: 5 -0.133654607639E+04 -0.21767E-04 -0.41688E-04 1696 0.298E-02 274 F= -.13551361E+04 E0= -.13551361E+04 d E =-.253851E-01 trial-energy change: -0.025385 1 .order -0.025269 -0.029318 -0.021220 step: 0.5444(harm= 0.5444) dis= 0.01529 next Energy= -1355.163755 (dE=-0.531E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133651101182E+04 0.35043E-01 -0.32457E+01 1408 0.724E+00 0.156E+00 DAV: 2 -0.133658318500E+04 -0.72173E-01 -0.80957E-01 1664 0.110E+00 0.756E-01 DAV: 3 -0.133657941596E+04 0.37690E-02 -0.18725E-02 1792 0.189E-01 0.494E-01 DAV: 4 -0.133657711254E+04 0.23034E-02 -0.12952E-02 1632 0.179E-01 0.176E-01 DAV: 5 -0.133657713530E+04 -0.22755E-04 -0.29669E-03 1696 0.797E-02 0.971E-02 DAV: 6 -0.133657707746E+04 0.57835E-04 -0.78965E-04 1600 0.377E-02 275 F= -.13551650E+04 E0= -.13551650E+04 d E =-.542694E-01 curvature: -2.34 expect dE=-0.375E+00 dE for cont linesearch -0.132E-04 trial: gam= 0.66330 g(F)= 0.160E+00 g(S)= 0.000E+00 ort = 0.307E-02 (trialstep = 0.229E+00) search vector abs. value= 0.902E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133659607646E+04 -0.18941E-01 -0.58154E+00 1408 0.306E+00 0.810E-01 DAV: 2 -0.133660946754E+04 -0.13391E-01 -0.15294E-01 1696 0.475E-01 0.399E-01 DAV: 3 -0.133660882545E+04 0.64209E-03 -0.37653E-03 1728 0.838E-02 0.243E-01 DAV: 4 -0.133660860177E+04 0.22368E-03 -0.23816E-03 1632 0.716E-02 0.786E-02 DAV: 5 -0.133660862342E+04 -0.21656E-04 -0.44790E-04 1632 0.320E-02 276 F= -.13551950E+04 E0= -.13551950E+04 d E =-.300901E-01 trial-energy change: -0.030090 1 .order -0.029919 -0.037137 -0.022702 step: 0.5896(harm= 0.5896) dis= 0.01442 next Energy= -1355.212728 (dE=-0.478E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133659860413E+04 0.99976E-02 -0.14346E+01 1408 0.480E+00 0.126E+00 DAV: 2 -0.133663153654E+04 -0.32932E-01 -0.37627E-01 1696 0.746E-01 0.627E-01 DAV: 3 -0.133662988290E+04 0.16536E-02 -0.92342E-03 1728 0.131E-01 0.384E-01 DAV: 4 -0.133662922643E+04 0.65648E-03 -0.60254E-03 1632 0.112E-01 0.125E-01 DAV: 5 -0.133662923512E+04 -0.86942E-05 -0.11068E-03 1760 0.504E-02 0.631E-02 DAV: 6 -0.133662925145E+04 -0.16333E-04 -0.30427E-04 1568 0.225E-02 277 F= -.13552134E+04 E0= -.13552134E+04 d E =-.484643E-01 curvature: -1.64 expect dE=-0.309E+00 dE for cont linesearch -0.276E-05 trial: gam= 1.21388 g(F)= 0.188E+00 g(S)= 0.000E+00 ort =-0.123E-02 (trialstep = 0.179E+00) search vector abs. value= 0.151E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133664815796E+04 -0.18923E-01 -0.60714E+00 1472 0.309E+00 0.745E-01 DAV: 2 -0.133666161598E+04 -0.13458E-01 -0.15427E-01 1664 0.468E-01 0.314E-01 DAV: 3 -0.133666105718E+04 0.55880E-03 -0.39755E-03 1760 0.822E-02 0.197E-01 DAV: 4 -0.133666077661E+04 0.28056E-03 -0.24890E-03 1568 0.680E-02 0.842E-02 DAV: 5 -0.133666078809E+04 -0.11472E-04 -0.41329E-04 1632 0.297E-02 278 F= -.13552438E+04 E0= -.13552438E+04 d E =-.303880E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.030388 1 .order -0.030201 -0.033498 -0.026904 step: 0.7178(harm= 0.9117) dis= 0.01973 next Energy= -1355.298515 (dE=-0.851E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133660167835E+04 0.59098E-01 -0.54541E+01 1408 0.925E+00 0.224E+00 DAV: 2 -0.133672326963E+04 -0.12159E+00 -0.13924E+00 1664 0.140E+00 0.952E-01 DAV: 3 -0.133671791431E+04 0.53553E-02 -0.35884E-02 1760 0.249E-01 0.597E-01 DAV: 4 -0.133671496635E+04 0.29480E-02 -0.22504E-02 1632 0.204E-01 0.259E-01 DAV: 5 -0.133671493860E+04 0.27748E-04 -0.37597E-03 1760 0.898E-02 0.117E-01 DAV: 6 -0.133671496203E+04 -0.23422E-04 -0.10674E-03 1568 0.433E-02 0.531E-02 DAV: 7 -0.133671497253E+04 -0.10500E-04 -0.93438E-05 1216 0.148E-02 279 F= -.13552947E+04 E0= -.13552947E+04 d E =-.812303E-01 curvature: -3.44 expect dE=-0.452E+00 dE for cont linesearch -0.326E-02 ZBRENT: extrapolating opt : 0.9000 next Energy= -1355.298105 (dE=-0.847E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133670617627E+04 0.87858E-02 -0.62603E+00 1472 0.313E+00 0.761E-01 DAV: 2 -0.133672016531E+04 -0.13989E-01 -0.15968E-01 1664 0.475E-01 0.320E-01 DAV: 3 -0.133671955240E+04 0.61292E-03 -0.40781E-03 1728 0.839E-02 0.201E-01 DAV: 4 -0.133671925365E+04 0.29875E-03 -0.26520E-03 1664 0.699E-02 0.867E-02 DAV: 5 -0.133671926841E+04 -0.14762E-04 -0.44092E-04 1600 0.311E-02 280 F= -.13552979E+04 E0= -.13552979E+04 d E =-.844306E-01 curvature: -3.64 expect dE=-0.718E+00 dE for cont linesearch -0.688E-04 trial: gam= 1.08487 g(F)= 0.197E+00 g(S)= 0.000E+00 ort =-0.535E-02 (trialstep = 0.249E+00) search vector abs. value= 0.197E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133672653457E+04 -0.72809E-02 -0.14762E+01 1472 0.482E+00 0.121E+00 DAV: 2 -0.133676065684E+04 -0.34122E-01 -0.38453E-01 1632 0.740E-01 0.625E-01 DAV: 3 -0.133675906848E+04 0.15884E-02 -0.93987E-03 1792 0.131E-01 0.386E-01 DAV: 4 -0.133675836845E+04 0.70002E-03 -0.66370E-03 1632 0.114E-01 0.133E-01 DAV: 5 -0.133675836146E+04 0.69961E-05 -0.12308E-03 1760 0.513E-02 0.678E-02 DAV: 6 -0.133675838339E+04 -0.21938E-04 -0.32830E-04 1568 0.236E-02 281 F= -.13553345E+04 E0= -.13553345E+04 d E =-.366523E-01 trial-energy change: -0.036652 1 .order -0.036164 -0.047669 -0.024659 step: 0.4646(harm= 0.5158) dis= 0.01873 next Energy= -1355.345499 (dE=-0.476E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133674994304E+04 0.84184E-02 -0.11096E+01 1472 0.418E+00 0.105E+00 DAV: 2 -0.133677565727E+04 -0.25714E-01 -0.28933E-01 1632 0.642E-01 0.540E-01 DAV: 3 -0.133677446844E+04 0.11888E-02 -0.70346E-03 1792 0.113E-01 0.334E-01 DAV: 4 -0.133677392792E+04 0.54052E-03 -0.48690E-03 1632 0.979E-02 0.115E-01 DAV: 5 -0.133677392656E+04 0.13538E-05 -0.91696E-04 1760 0.442E-02 282 F= -.13553480E+04 E0= -.13553480E+04 d E =-.501251E-01 curvature: -2.55 expect dE=-0.310E+00 dE for cont linesearch -0.506E-03 trial: gam= 0.47531 g(F)= 0.121E+00 g(S)= 0.000E+00 ort = 0.198E-01 (trialstep = 0.292E+00) search vector abs. value= 0.585E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133679389627E+04 -0.19968E-01 -0.66374E+00 1408 0.323E+00 0.796E-01 DAV: 2 -0.133680870438E+04 -0.14808E-01 -0.17094E-01 1664 0.493E-01 0.352E-01 DAV: 3 -0.133680800169E+04 0.70269E-03 -0.45743E-03 1824 0.891E-02 0.217E-01 DAV: 4 -0.133680760868E+04 0.39301E-03 -0.31512E-03 1632 0.800E-02 0.846E-02 DAV: 5 -0.133680761462E+04 -0.59419E-05 -0.60806E-04 1664 0.355E-02 283 F= -.13553800E+04 E0= -.13553800E+04 d E =-.320384E-01 trial-energy change: -0.032038 1 .order -0.031919 -0.038158 -0.025681 step: 0.8934(harm= 0.8934) dis= 0.01399 next Energy= -1355.406326 (dE=-0.583E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133677933316E+04 0.28276E-01 -0.28133E+01 1408 0.665E+00 0.164E+00 DAV: 2 -0.133684214742E+04 -0.62814E-01 -0.72351E-01 1664 0.102E+00 0.726E-01 DAV: 3 -0.133683897012E+04 0.31773E-02 -0.19358E-02 1824 0.183E-01 0.447E-01 DAV: 4 -0.133683706381E+04 0.19063E-02 -0.13779E-02 1632 0.167E-01 0.175E-01 DAV: 5 -0.133683702386E+04 0.39950E-04 -0.26422E-03 1696 0.739E-02 0.100E-01 DAV: 6 -0.133683695061E+04 0.73255E-04 -0.87087E-04 1536 0.372E-02 284 F= -.13554060E+04 E0= -.13554060E+04 d E =-.580412E-01 curvature: -2.00 expect dE=-0.300E+00 dE for cont linesearch -0.671E-05 trial: gam= 1.41787 g(F)= 0.150E+00 g(S)= 0.000E+00 ort =-0.140E-02 (trialstep = 0.182E+00) search vector abs. value= 0.132E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133684914976E+04 -0.12126E-01 -0.58370E+00 1408 0.300E+00 0.845E-01 DAV: 2 -0.133686278961E+04 -0.13640E-01 -0.15192E-01 1664 0.461E-01 0.331E-01 DAV: 3 -0.133686217671E+04 0.61290E-03 -0.38656E-03 1824 0.815E-02 0.209E-01 DAV: 4 -0.133686187709E+04 0.29961E-03 -0.26644E-03 1600 0.729E-02 0.762E-02 DAV: 5 -0.133686187869E+04 -0.15929E-05 -0.49706E-04 1632 0.325E-02 285 F= -.13554296E+04 E0= -.13554296E+04 d E =-.235327E-01 trial-energy change: -0.023533 1 .order -0.023435 -0.027022 -0.019849 step: 0.6873(harm= 0.6873) dis= 0.01681 next Energy= -1355.456916 (dE=-0.509E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133679190307E+04 0.69974E-01 -0.44573E+01 1408 0.829E+00 0.229E+00 DAV: 2 -0.133689682171E+04 -0.10492E+00 -0.11703E+00 1664 0.128E+00 0.930E-01 DAV: 3 -0.133689185883E+04 0.49629E-02 -0.29884E-02 1824 0.226E-01 0.596E-01 DAV: 4 -0.133688926990E+04 0.25889E-02 -0.21862E-02 1664 0.205E-01 0.220E-01 DAV: 5 -0.133688917268E+04 0.97216E-04 -0.40111E-03 1728 0.911E-02 0.127E-01 DAV: 6 -0.133688911753E+04 0.55149E-04 -0.13109E-03 1600 0.459E-02 0.590E-02 DAV: 7 -0.133688910502E+04 0.12511E-04 -0.12411E-04 1280 0.177E-02 286 F= -.13554531E+04 E0= -.13554531E+04 d E =-.470568E-01 curvature: -3.07 expect dE=-0.431E+00 dE for cont linesearch -0.700E-03 trial: gam= 0.94804 g(F)= 0.141E+00 g(S)= 0.000E+00 ort =-0.174E-01 (trialstep = 0.283E+00) search vector abs. value= 0.130E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133689040276E+04 -0.12852E-02 -0.12767E+01 1408 0.440E+00 0.100E+00 DAV: 2 -0.133692058075E+04 -0.30178E-01 -0.33195E-01 1632 0.678E-01 0.496E-01 DAV: 3 -0.133691932487E+04 0.12559E-02 -0.77574E-03 1760 0.116E-01 0.330E-01 DAV: 4 -0.133691853267E+04 0.79220E-03 -0.51348E-03 1600 0.104E-01 0.123E-01 DAV: 5 -0.133691855366E+04 -0.20992E-04 -0.10512E-03 1600 0.475E-02 0.625E-02 DAV: 6 -0.133691857188E+04 -0.18215E-04 -0.34285E-04 1504 0.241E-02 287 F= -.13554802E+04 E0= -.13554802E+04 d E =-.270881E-01 trial-energy change: -0.027088 1 .order -0.026827 -0.035166 -0.018488 step: 0.5976(harm= 0.5976) dis= 0.01649 next Energy= -1355.490148 (dE=-0.371E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133689710985E+04 0.21444E-01 -0.15694E+01 1408 0.488E+00 0.113E+00 DAV: 2 -0.133693414479E+04 -0.37035E-01 -0.40794E-01 1632 0.752E-01 0.551E-01 DAV: 3 -0.133693263118E+04 0.15136E-02 -0.95499E-03 1760 0.129E-01 0.365E-01 DAV: 4 -0.133693167044E+04 0.96074E-03 -0.62054E-03 1600 0.115E-01 0.135E-01 DAV: 5 -0.133693169068E+04 -0.20242E-04 -0.12931E-03 1632 0.525E-02 0.687E-02 DAV: 6 -0.133693170211E+04 -0.11428E-04 -0.38287E-04 1536 0.258E-02 288 F= -.13554907E+04 E0= -.13554907E+04 d E =-.376250E-01 curvature: -3.12 expect dE=-0.463E+00 dE for cont linesearch -0.135E-05 trial: gam= 0.79067 g(F)= 0.148E+00 g(S)= 0.000E+00 ort =-0.749E-03 (trialstep = 0.346E+00) search vector abs. value= 0.957E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133694747433E+04 -0.15784E-01 -0.14042E+01 1408 0.463E+00 0.109E+00 DAV: 2 -0.133697899774E+04 -0.31523E-01 -0.36847E-01 1696 0.715E-01 0.548E-01 DAV: 3 -0.133697765131E+04 0.13464E-02 -0.10371E-02 1760 0.128E-01 0.339E-01 DAV: 4 -0.133697682483E+04 0.82648E-03 -0.65826E-03 1632 0.107E-01 0.148E-01 DAV: 5 -0.133697680550E+04 0.19333E-04 -0.10479E-03 1728 0.470E-02 0.709E-02 DAV: 6 -0.133697683597E+04 -0.30473E-04 -0.36149E-04 1472 0.251E-02 289 F= -.13555306E+04 E0= -.13555306E+04 d E =-.399463E-01 trial-energy change: -0.039946 1 .order -0.039204 -0.051136 -0.027271 step: 0.6404(harm= 0.7419) dis= 0.01301 next Energy= -1355.542684 (dE=-0.520E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133697584200E+04 0.96350E-03 -0.10142E+01 1408 0.393E+00 0.934E-01 DAV: 2 -0.133699864248E+04 -0.22800E-01 -0.26662E-01 1664 0.609E-01 0.467E-01 DAV: 3 -0.133699765465E+04 0.98783E-03 -0.75230E-03 1760 0.110E-01 0.290E-01 DAV: 4 -0.133699705042E+04 0.60423E-03 -0.49074E-03 1568 0.918E-02 0.127E-01 DAV: 5 -0.133699702928E+04 0.21145E-04 -0.77618E-04 1632 0.409E-02 290 F= -.13555465E+04 E0= -.13555465E+04 d E =-.557551E-01 curvature: -2.25 expect dE=-0.258E+00 dE for cont linesearch -0.144E-02 ZBRENT: extrapolating opt : 0.7751 next Energy= -1355.548122 (dE=-0.574E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133699626518E+04 0.78524E-03 -0.21164E+00 1472 0.180E+00 0.434E-01 DAV: 2 -0.133700108623E+04 -0.48210E-02 -0.56960E-02 1696 0.281E-01 0.216E-01 DAV: 3 -0.133700088721E+04 0.19903E-03 -0.15789E-03 1728 0.518E-02 0.135E-01 DAV: 4 -0.133700079543E+04 0.91776E-04 -0.11110E-03 1504 0.432E-02 0.610E-02 DAV: 5 -0.133700080057E+04 -0.51402E-05 -0.15690E-04 1376 0.195E-02 291 F= -.13555482E+04 E0= -.13555482E+04 d E =-.575233E-01 curvature: -2.61 expect dE=-0.444E+00 dE for cont linesearch -0.234E-05 trial: gam= 1.30281 g(F)= 0.170E+00 g(S)= 0.000E+00 ort = 0.928E-03 (trialstep = 0.230E+00) search vector abs. value= 0.180E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133700552295E+04 -0.47275E-02 -0.12380E+01 1408 0.436E+00 0.142E+00 DAV: 2 -0.133703467741E+04 -0.29154E-01 -0.33333E-01 1696 0.680E-01 0.530E-01 DAV: 3 -0.133703305233E+04 0.16251E-02 -0.90854E-03 1728 0.127E-01 0.296E-01 DAV: 4 -0.133703245642E+04 0.59591E-03 -0.55079E-03 1696 0.993E-02 0.125E-01 DAV: 5 -0.133703242939E+04 0.27028E-04 -0.85089E-04 1728 0.435E-02 292 F= -.13555768E+04 E0= -.13555768E+04 d E =-.286077E-01 trial-energy change: -0.028608 1 .order -0.028878 -0.039475 -0.018280 step: 0.4285(harm= 0.4285) dis= 0.01173 next Energy= -1355.584984 (dE=-0.368E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133702216233E+04 0.10294E-01 -0.92048E+00 1408 0.377E+00 0.124E+00 DAV: 2 -0.133704394648E+04 -0.21784E-01 -0.24903E-01 1696 0.588E-01 0.460E-01 DAV: 3 -0.133704271912E+04 0.12274E-02 -0.66943E-03 1728 0.111E-01 0.258E-01 DAV: 4 -0.133704228259E+04 0.43654E-03 -0.42853E-03 1600 0.880E-02 0.108E-01 DAV: 5 -0.133704225904E+04 0.23541E-04 -0.67500E-04 1664 0.391E-02 293 F= -.13555841E+04 E0= -.13555841E+04 d E =-.358619E-01 curvature: -2.24 expect dE=-0.203E+00 dE for cont linesearch -0.135E-04 trial: gam= 0.51567 g(F)= 0.905E-01 g(S)= 0.000E+00 ort =-0.329E-02 (trialstep = 0.270E+00) search vector abs. value= 0.565E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133705209910E+04 -0.98165E-02 -0.53494E+00 1408 0.292E+00 0.774E-01 DAV: 2 -0.133706473741E+04 -0.12638E-01 -0.14083E-01 1600 0.453E-01 0.334E-01 DAV: 3 -0.133706413999E+04 0.59742E-03 -0.35321E-03 1792 0.820E-02 0.204E-01 DAV: 4 -0.133706390008E+04 0.23991E-03 -0.22829E-03 1632 0.698E-02 0.757E-02 DAV: 5 -0.133706390795E+04 -0.78710E-05 -0.42180E-04 1600 0.315E-02 294 F= -.13556035E+04 E0= -.13556035E+04 d E =-.194165E-01 trial-energy change: -0.019416 1 .order -0.019529 -0.023954 -0.015104 step: 0.7301(harm= 0.7301) dis= 0.01164 next Energy= -1355.616502 (dE=-0.324E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133704591246E+04 0.17988E-01 -0.15589E+01 1408 0.499E+00 0.132E+00 DAV: 2 -0.133708270491E+04 -0.36792E-01 -0.40994E-01 1600 0.773E-01 0.576E-01 DAV: 3 -0.133708085770E+04 0.18472E-02 -0.10286E-02 1760 0.140E-01 0.349E-01 DAV: 4 -0.133708006146E+04 0.79624E-03 -0.67243E-03 1600 0.120E-01 0.129E-01 DAV: 5 -0.133708004735E+04 0.14113E-04 -0.12680E-03 1696 0.541E-02 0.641E-02 DAV: 6 -0.133708004618E+04 0.11691E-05 -0.40320E-04 1504 0.269E-02 295 F= -.13556159E+04 E0= -.13556159E+04 d E =-.317792E-01 curvature: -2.32 expect dE=-0.370E+00 dE for cont linesearch -0.378E-04 trial: gam= 1.73218 g(F)= 0.159E+00 g(S)= 0.000E+00 ort =-0.303E-02 (trialstep = 0.111E+00) search vector abs. value= 0.184E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133709092044E+04 -0.10873E-01 -0.29078E+00 1408 0.213E+00 0.457E-01 DAV: 2 -0.133709752941E+04 -0.66090E-02 -0.73109E-02 1600 0.320E-01 0.213E-01 DAV: 3 -0.133709731552E+04 0.21389E-03 -0.18123E-03 1728 0.552E-02 0.141E-01 DAV: 4 -0.133709718757E+04 0.12796E-03 -0.11856E-03 1504 0.508E-02 0.581E-02 DAV: 5 -0.133709720778E+04 -0.20211E-04 -0.23784E-04 1504 0.226E-02 296 F= -.13556316E+04 E0= -.13556316E+04 d E =-.157478E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015748 1 .order -0.015603 -0.017078 -0.014129 step: 0.4434(harm= 0.6421) dis= 0.01394 next Energy= -1355.665322 (dE=-0.495E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133707663903E+04 0.20549E-01 -0.26122E+01 1408 0.638E+00 0.135E+00 DAV: 2 -0.133713629286E+04 -0.59654E-01 -0.66412E-01 1632 0.963E-01 0.654E-01 DAV: 3 -0.133713411005E+04 0.21828E-02 -0.16916E-02 1792 0.168E-01 0.440E-01 DAV: 4 -0.133713260149E+04 0.15086E-02 -0.11761E-02 1600 0.154E-01 0.187E-01 DAV: 5 -0.133713260266E+04 -0.11734E-05 -0.22160E-03 1664 0.671E-02 0.943E-02 DAV: 6 -0.133713258017E+04 0.22494E-04 -0.83707E-04 1568 0.363E-02 297 F= -.13556628E+04 E0= -.13556628E+04 d E =-.468865E-01 curvature: -3.31 expect dE=-0.289E+00 dE for cont linesearch -0.544E-02 ZBRENT: increasing intervall opt : 1.1086 next Energy= -1355.651247 (dE=-0.354E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133690696303E+04 0.22564E+00 -0.10447E+02 1408 0.127E+01 0.272E+00 DAV: 2 -0.133714876546E+04 -0.24180E+00 -0.26936E+00 1632 0.193E+00 0.133E+00 DAV: 3 -0.133713974244E+04 0.90230E-02 -0.68469E-02 1760 0.337E-01 0.913E-01 DAV: 4 -0.133713323275E+04 0.65097E-02 -0.44636E-02 1632 0.299E-01 0.394E-01 DAV: 5 -0.133713318623E+04 0.46516E-04 -0.84783E-03 1664 0.131E-01 0.188E-01 DAV: 6 -0.133713307898E+04 0.10725E-03 -0.31821E-03 1600 0.704E-02 0.771E-02 DAV: 7 -0.133713308011E+04 -0.11315E-05 -0.29765E-04 1408 0.259E-02 298 F= -.13556547E+04 E0= -.13556547E+04 d E =-.388608E-01 curvature: 6.99 expect dE= 0.255E+01 dE for cont linesearch 0.249E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7126 next Energy= -1355.670163 (dE=-0.543E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133706559684E+04 0.67482E-01 -0.36999E+01 1408 0.757E+00 0.166E+00 DAV: 2 -0.133714957227E+04 -0.83975E-01 -0.93009E-01 1696 0.113E+00 0.781E-01 DAV: 3 -0.133714650719E+04 0.30651E-02 -0.23584E-02 1792 0.194E-01 0.508E-01 DAV: 4 -0.133714444203E+04 0.20652E-02 -0.16027E-02 1632 0.180E-01 0.205E-01 DAV: 5 -0.133714447380E+04 -0.31771E-04 -0.30380E-03 1696 0.764E-02 0.108E-01 DAV: 6 -0.133714441311E+04 0.60685E-04 -0.11568E-03 1504 0.417E-02 0.441E-02 DAV: 7 -0.133714440854E+04 0.45779E-05 -0.95229E-05 1312 0.139E-02 299 F= -.13556711E+04 E0= -.13556711E+04 d E =-.552833E-01 curvature: -2.08 expect dE=-0.303E+00 dE for cont linesearch -0.318E-06 trial: gam= 0.81459 g(F)= 0.145E+00 g(S)= 0.000E+00 ort =-0.531E-03 (trialstep = 0.231E+00) search vector abs. value= 0.137E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133715203924E+04 -0.76261E-02 -0.95138E+00 1408 0.392E+00 0.896E-01 DAV: 2 -0.133717352500E+04 -0.21486E-01 -0.23997E-01 1632 0.598E-01 0.455E-01 DAV: 3 -0.133717256207E+04 0.96293E-03 -0.61975E-03 1792 0.105E-01 0.278E-01 DAV: 4 -0.133717209430E+04 0.46777E-03 -0.38451E-03 1632 0.881E-02 0.101E-01 DAV: 5 -0.133717208584E+04 0.84595E-05 -0.69466E-04 1632 0.384E-02 300 F= -.13556972E+04 E0= -.13556972E+04 d E =-.260659E-01 trial-energy change: -0.026066 1 .order -0.026335 -0.033518 -0.019152 step: 0.5394(harm= 0.5394) dis= 0.01530 next Energy= -1355.710250 (dE=-0.391E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133715097284E+04 0.21121E-01 -0.16904E+01 1408 0.522E+00 0.121E+00 DAV: 2 -0.133718952607E+04 -0.38553E-01 -0.43001E-01 1600 0.799E-01 0.607E-01 DAV: 3 -0.133718785345E+04 0.16726E-02 -0.10903E-02 1792 0.142E-01 0.371E-01 DAV: 4 -0.133718707325E+04 0.78019E-03 -0.69850E-03 1632 0.120E-01 0.134E-01 DAV: 5 -0.133718706600E+04 0.72551E-05 -0.12603E-03 1664 0.523E-02 0.713E-02 DAV: 6 -0.133718708265E+04 -0.16655E-04 -0.44060E-04 1472 0.265E-02 301 F= -.13557101E+04 E0= -.13557101E+04 d E =-.389034E-01 curvature: -2.55 expect dE=-0.260E+00 dE for cont linesearch -0.334E-04 trial: gam= 0.73357 g(F)= 0.102E+00 g(S)= 0.000E+00 ort =-0.424E-02 (trialstep = 0.293E+00) search vector abs. value= 0.832E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133719285542E+04 -0.57894E-02 -0.90002E+00 1408 0.385E+00 0.893E-01 DAV: 2 -0.133721299884E+04 -0.20143E-01 -0.22546E-01 1600 0.587E-01 0.435E-01 DAV: 3 -0.133721213769E+04 0.86115E-03 -0.57035E-03 1792 0.101E-01 0.270E-01 DAV: 4 -0.133721176130E+04 0.37639E-03 -0.31958E-03 1600 0.821E-02 0.962E-02 DAV: 5 -0.133721177849E+04 -0.17181E-04 -0.59159E-04 1632 0.376E-02 302 F= -.13557337E+04 E0= -.13557337E+04 d E =-.236924E-01 trial-energy change: -0.023692 1 .order -0.023320 -0.029018 -0.017623 step: 0.7458(harm= 0.7458) dis= 0.01800 next Energy= -1355.746999 (dE=-0.369E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133718016357E+04 0.31598E-01 -0.21472E+01 1408 0.595E+00 0.139E+00 DAV: 2 -0.133722826389E+04 -0.48100E-01 -0.53752E-01 1632 0.906E-01 0.671E-01 DAV: 3 -0.133722613253E+04 0.21314E-02 -0.13537E-02 1824 0.157E-01 0.416E-01 DAV: 4 -0.133722519768E+04 0.93485E-03 -0.77911E-03 1600 0.127E-01 0.149E-01 DAV: 5 -0.133722521382E+04 -0.16139E-04 -0.14408E-03 1696 0.585E-02 0.748E-02 DAV: 6 -0.133722525333E+04 -0.39508E-04 -0.40879E-04 1504 0.267E-02 303 F= -.13557456E+04 E0= -.13557456E+04 d E =-.355824E-01 curvature: -3.13 expect dE=-0.537E+00 dE for cont linesearch -0.396E-03 trial: gam= 1.73929 g(F)= 0.171E+00 g(S)= 0.000E+00 ort =-0.103E-01 (trialstep = 0.120E+00) search vector abs. value= 0.265E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133723271132E+04 -0.74975E-02 -0.47526E+00 1408 0.279E+00 0.583E-01 DAV: 2 -0.133724326876E+04 -0.10557E-01 -0.11583E-01 1600 0.415E-01 0.256E-01 DAV: 3 -0.133724295566E+04 0.31309E-03 -0.28084E-03 1792 0.687E-02 0.164E-01 DAV: 4 -0.133724279856E+04 0.15710E-03 -0.14290E-03 1600 0.561E-02 0.677E-02 DAV: 5 -0.133724283169E+04 -0.33131E-04 -0.26257E-04 1568 0.241E-02 304 F= -.13557634E+04 E0= -.13557634E+04 d E =-.177768E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017777 1 .order -0.017235 -0.018479 -0.015990 step: 0.4810(harm= 0.8929) dis= 0.02009 next Energy= -1355.814237 (dE=-0.686E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133718499271E+04 0.57806E-01 -0.42639E+01 1408 0.834E+00 0.174E+00 DAV: 2 -0.133727922942E+04 -0.94237E-01 -0.10337E+00 1600 0.124E+00 0.777E-01 DAV: 3 -0.133727600337E+04 0.32260E-02 -0.25142E-02 1824 0.207E-01 0.496E-01 DAV: 4 -0.133727414986E+04 0.18535E-02 -0.13037E-02 1600 0.169E-01 0.206E-01 DAV: 5 -0.133727423546E+04 -0.85606E-04 -0.23930E-03 1696 0.722E-02 0.916E-02 DAV: 6 -0.133727429936E+04 -0.63900E-04 -0.68224E-04 1536 0.339E-02 305 F= -.13557954E+04 E0= -.13557954E+04 d E =-.497517E-01 curvature: -5.52 expect dE=-0.672E+00 dE for cont linesearch -0.275E-02 ZBRENT: extrapolating opt : 0.6169 next Energy= -1355.797855 (dE=-0.522E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133726519920E+04 0.90363E-02 -0.60660E+00 1408 0.315E+00 0.666E-01 DAV: 2 -0.133727869700E+04 -0.13498E-01 -0.14776E-01 1600 0.469E-01 0.291E-01 DAV: 3 -0.133727828980E+04 0.40720E-03 -0.35700E-03 1792 0.777E-02 0.187E-01 DAV: 4 -0.133727809108E+04 0.19872E-03 -0.18593E-03 1568 0.642E-02 0.765E-02 DAV: 5 -0.133727813318E+04 -0.42101E-04 -0.34594E-04 1568 0.276E-02 306 F= -.13557994E+04 E0= -.13557994E+04 d E =-.537331E-01 curvature: -4.95 expect dE=-0.827E+00 dE for cont linesearch -0.270E-03 trial: gam= 0.75084 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.120E-01 (trialstep = 0.220E+00) search vector abs. value= 0.168E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133728687007E+04 -0.87790E-02 -0.10185E+01 1408 0.413E+00 0.101E+00 DAV: 2 -0.133730947943E+04 -0.22609E-01 -0.25657E-01 1664 0.635E-01 0.501E-01 DAV: 3 -0.133730836418E+04 0.11152E-02 -0.72197E-03 1792 0.120E-01 0.317E-01 DAV: 4 -0.133730798249E+04 0.38170E-03 -0.46605E-03 1568 0.103E-01 0.111E-01 DAV: 5 -0.133730798014E+04 0.23446E-05 -0.90970E-04 1760 0.477E-02 307 F= -.13558295E+04 E0= -.13558295E+04 d E =-.301392E-01 trial-energy change: -0.030139 1 .order -0.030385 -0.038637 -0.022133 step: 0.5141(harm= 0.5141) dis= 0.01610 next Energy= -1355.844593 (dE=-0.452E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133728435644E+04 0.23626E-01 -0.18323E+01 1408 0.554E+00 0.135E+00 DAV: 2 -0.133732520366E+04 -0.40847E-01 -0.46314E-01 1664 0.853E-01 0.677E-01 DAV: 3 -0.133732311133E+04 0.20923E-02 -0.12908E-02 1792 0.160E-01 0.428E-01 DAV: 4 -0.133732230739E+04 0.80394E-03 -0.85485E-03 1632 0.140E-01 0.149E-01 DAV: 5 -0.133732226583E+04 0.41558E-04 -0.16887E-03 1728 0.652E-02 0.730E-02 DAV: 6 -0.133732226977E+04 -0.39363E-05 -0.52416E-04 1568 0.297E-02 308 F= -.13558441E+04 E0= -.13558441E+04 d E =-.447786E-01 curvature: -2.46 expect dE=-0.259E+00 dE for cont linesearch -0.783E-06 trial: gam= 0.70482 g(F)= 0.106E+00 g(S)= 0.000E+00 ort = 0.732E-03 (trialstep = 0.278E+00) search vector abs. value= 0.942E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133732553347E+04 -0.32676E-02 -0.86867E+00 1408 0.385E+00 0.880E-01 DAV: 2 -0.133734470010E+04 -0.19167E-01 -0.22319E-01 1632 0.595E-01 0.455E-01 DAV: 3 -0.133734378384E+04 0.91626E-03 -0.65792E-03 1728 0.115E-01 0.284E-01 DAV: 4 -0.133734341103E+04 0.37281E-03 -0.42915E-03 1632 0.964E-02 0.116E-01 DAV: 5 -0.133734339720E+04 0.13828E-04 -0.72273E-04 1664 0.445E-02 309 F= -.13558666E+04 E0= -.13558666E+04 d E =-.224897E-01 trial-energy change: -0.022490 1 .order -0.022576 -0.029536 -0.015616 step: 0.5909(harm= 0.5909) dis= 0.01502 next Energy= -1355.875482 (dE=-0.313E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133732762500E+04 0.15786E-01 -0.10909E+01 1408 0.431E+00 0.990E-01 DAV: 2 -0.133735182064E+04 -0.24196E-01 -0.28202E-01 1664 0.669E-01 0.514E-01 DAV: 3 -0.133735060566E+04 0.12150E-02 -0.82625E-03 1728 0.130E-01 0.322E-01 DAV: 4 -0.133735013575E+04 0.46990E-03 -0.57770E-03 1632 0.111E-01 0.133E-01 DAV: 5 -0.133735010001E+04 0.35741E-04 -0.98244E-04 1760 0.515E-02 310 F= -.13558749E+04 E0= -.13558749E+04 d E =-.307050E-01 curvature: -2.62 expect dE=-0.348E+00 dE for cont linesearch -0.220E-04 trial: gam= 1.32422 g(F)= 0.133E+00 g(S)= 0.000E+00 ort =-0.281E-02 (trialstep = 0.181E+00) search vector abs. value= 0.178E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133735540713E+04 -0.52714E-02 -0.68400E+00 1408 0.341E+00 0.751E-01 DAV: 2 -0.133737042276E+04 -0.15016E-01 -0.17373E-01 1632 0.520E-01 0.337E-01 DAV: 3 -0.133736983297E+04 0.58979E-03 -0.50748E-03 1728 0.994E-02 0.222E-01 DAV: 4 -0.133736959233E+04 0.24064E-03 -0.35275E-03 1632 0.852E-02 0.991E-02 DAV: 5 -0.133736959379E+04 -0.14635E-05 -0.53273E-04 1632 0.364E-02 311 F= -.13558948E+04 E0= -.13558948E+04 d E =-.199574E-01 trial-energy change: -0.019957 1 .order -0.019966 -0.023329 -0.016603 step: 0.6269(harm= 0.6269) dis= 0.02136 next Energy= -1355.915312 (dE=-0.405E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133730527215E+04 0.64320E-01 -0.41700E+01 1408 0.843E+00 0.184E+00 DAV: 2 -0.133739651978E+04 -0.91248E-01 -0.10574E+00 1632 0.128E+00 0.837E-01 DAV: 3 -0.133739283268E+04 0.36871E-02 -0.31357E-02 1728 0.245E-01 0.554E-01 DAV: 4 -0.133739096900E+04 0.18637E-02 -0.20335E-02 1632 0.205E-01 0.249E-01 DAV: 5 -0.133739092736E+04 0.41642E-04 -0.31137E-03 1792 0.868E-02 0.112E-01 DAV: 6 -0.133739098361E+04 -0.56258E-04 -0.10249E-03 1600 0.425E-02 0.427E-02 DAV: 7 -0.133739100804E+04 -0.24421E-04 -0.77368E-05 1152 0.144E-02 312 F= -.13559173E+04 E0= -.13559173E+04 d E =-.424584E-01 curvature: -4.31 expect dE=-0.526E+00 dE for cont linesearch -0.178E-03 trial: gam= 0.67843 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.857E-02 (trialstep = 0.270E+00) search vector abs. value= 0.951E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133739998261E+04 -0.89990E-02 -0.86710E+00 1408 0.388E+00 0.995E-01 DAV: 2 -0.133741880065E+04 -0.18818E-01 -0.21739E-01 1632 0.596E-01 0.491E-01 DAV: 3 -0.133741756204E+04 0.12386E-02 -0.63487E-03 1760 0.117E-01 0.280E-01 DAV: 4 -0.133741719418E+04 0.36786E-03 -0.37940E-03 1600 0.923E-02 0.976E-02 DAV: 5 -0.133741717533E+04 0.18847E-04 -0.71423E-04 1696 0.431E-02 313 F= -.13559427E+04 E0= -.13559427E+04 d E =-.253795E-01 trial-energy change: -0.025379 1 .order -0.025195 -0.034474 -0.015917 step: 0.5015(harm= 0.5015) dis= 0.01289 next Energy= -1355.949330 (dE=-0.320E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133741167277E+04 0.55214E-02 -0.63595E+00 1408 0.332E+00 0.861E-01 DAV: 2 -0.133742551945E+04 -0.13847E-01 -0.16022E-01 1664 0.512E-01 0.423E-01 DAV: 3 -0.133742460201E+04 0.91744E-03 -0.46782E-03 1792 0.102E-01 0.239E-01 DAV: 4 -0.133742432981E+04 0.27219E-03 -0.28254E-03 1600 0.807E-02 0.846E-02 DAV: 5 -0.133742430819E+04 0.21624E-04 -0.55885E-04 1696 0.388E-02 314 F= -.13559491E+04 E0= -.13559491E+04 d E =-.318181E-01 curvature: -1.87 expect dE=-0.179E+00 dE for cont linesearch -0.376E-05 trial: gam= 0.91525 g(F)= 0.956E-01 g(S)= 0.000E+00 ort =-0.138E-02 (trialstep = 0.316E+00) search vector abs. value= 0.890E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133742564051E+04 -0.13107E-02 -0.10842E+01 1408 0.425E+00 0.953E-01 DAV: 2 -0.133744882953E+04 -0.23189E-01 -0.25947E-01 1632 0.632E-01 0.451E-01 DAV: 3 -0.133744773739E+04 0.10921E-02 -0.67148E-03 1760 0.113E-01 0.276E-01 DAV: 4 -0.133744729436E+04 0.44303E-03 -0.45595E-03 1568 0.985E-02 0.109E-01 DAV: 5 -0.133744728588E+04 0.84777E-05 -0.81506E-04 1696 0.438E-02 315 F= -.13559733E+04 E0= -.13559733E+04 d E =-.241257E-01 trial-energy change: -0.024126 1 .order -0.024645 -0.029848 -0.019441 step: 0.9071(harm= 0.9071) dis= 0.02428 next Energy= -1355.991932 (dE=-0.428E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133738607587E+04 0.61218E-01 -0.37848E+01 1408 0.794E+00 0.179E+00 DAV: 2 -0.133746695055E+04 -0.80875E-01 -0.90384E-01 1632 0.118E+00 0.839E-01 DAV: 3 -0.133746314580E+04 0.38048E-02 -0.23369E-02 1792 0.210E-01 0.512E-01 DAV: 4 -0.133746153966E+04 0.16061E-02 -0.15505E-02 1568 0.181E-01 0.202E-01 DAV: 5 -0.133746148847E+04 0.51187E-04 -0.27441E-03 1760 0.797E-02 0.107E-01 DAV: 6 -0.133746153298E+04 -0.44510E-04 -0.79876E-04 1440 0.368E-02 316 F= -.13559897E+04 E0= -.13559897E+04 d E =-.405964E-01 curvature: -4.28 expect dE=-0.866E+00 dE for cont linesearch -0.370E-03 trial: gam= 1.97919 g(F)= 0.202E+00 g(S)= 0.000E+00 ort =-0.878E-02 (trialstep = 0.106E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133746915040E+04 -0.76619E-02 -0.48456E+00 1408 0.284E+00 0.598E-01 DAV: 2 -0.133747980968E+04 -0.10659E-01 -0.11712E-01 1632 0.424E-01 0.272E-01 DAV: 3 -0.133747941576E+04 0.39391E-03 -0.28215E-03 1760 0.730E-02 0.174E-01 DAV: 4 -0.133747927173E+04 0.14403E-03 -0.18081E-03 1600 0.623E-02 0.720E-02 DAV: 5 -0.133747929019E+04 -0.18457E-04 -0.32288E-04 1600 0.278E-02 317 F= -.13560086E+04 E0= -.13560086E+04 d E =-.188445E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.018844 1 .order -0.018193 -0.019579 -0.016807 step: 0.4233(harm= 0.7475) dis= 0.02418 next Energy= -1356.058876 (dE=-0.692E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133741811209E+04 0.61160E-01 -0.43391E+01 1408 0.849E+00 0.177E+00 DAV: 2 -0.133751249135E+04 -0.94379E-01 -0.10414E+00 1632 0.126E+00 0.833E-01 DAV: 3 -0.133750843813E+04 0.40532E-02 -0.25435E-02 1792 0.220E-01 0.534E-01 DAV: 4 -0.133750656522E+04 0.18729E-02 -0.16582E-02 1600 0.188E-01 0.219E-01 DAV: 5 -0.133750652307E+04 0.42148E-04 -0.30553E-03 1824 0.846E-02 0.979E-02 DAV: 6 -0.133750658174E+04 -0.58667E-04 -0.74558E-04 1504 0.362E-02 318 F= -.13560392E+04 E0= -.13560392E+04 d E =-.494298E-01 curvature: -5.50 expect dE=-0.688E+00 dE for cont linesearch -0.135E-02 ZBRENT: extrapolating opt : 0.4971 next Energy= -1356.040260 (dE=-0.505E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133750271940E+04 0.38037E-02 -0.23643E+00 1408 0.198E+00 0.427E-01 DAV: 2 -0.133750792969E+04 -0.52103E-02 -0.57260E-02 1632 0.296E-01 0.191E-01 DAV: 3 -0.133750773599E+04 0.19370E-03 -0.13718E-03 1728 0.514E-02 0.121E-01 DAV: 4 -0.133750767021E+04 0.65781E-04 -0.88837E-04 1504 0.443E-02 319 F= -.13560410E+04 E0= -.13560410E+04 d E =-.512898E-01 curvature: -4.50 expect dE=-0.706E+00 dE for cont linesearch -0.162E-04 trial: gam= 0.62075 g(F)= 0.157E+00 g(S)= 0.000E+00 ort =-0.362E-02 (trialstep = 0.184E+00) search vector abs. value= 0.156E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133751777697E+04 -0.10041E-01 -0.64453E+00 1408 0.332E+00 0.823E-01 DAV: 2 -0.133753174574E+04 -0.13969E-01 -0.16041E-01 1632 0.505E-01 0.418E-01 DAV: 3 -0.133753085510E+04 0.89064E-03 -0.43558E-03 1760 0.955E-02 0.258E-01 DAV: 4 -0.133753057275E+04 0.28235E-03 -0.38716E-03 1600 0.930E-02 0.896E-02 DAV: 5 -0.133753054219E+04 0.30558E-04 -0.77554E-04 1760 0.419E-02 320 F= -.13560655E+04 E0= -.13560655E+04 d E =-.244997E-01 trial-energy change: -0.024500 1 .order -0.023743 -0.028450 -0.019036 step: 0.3724(harm= 0.5563) dis= 0.01494 next Energy= -1356.076062 (dE=-0.350E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133752869354E+04 0.18792E-02 -0.67320E+00 1408 0.340E+00 0.843E-01 DAV: 2 -0.133754348348E+04 -0.14790E-01 -0.16864E-01 1632 0.517E-01 0.425E-01 DAV: 3 -0.133754253447E+04 0.94901E-03 -0.44588E-03 1760 0.972E-02 0.262E-01 DAV: 4 -0.133754220989E+04 0.32458E-03 -0.40029E-03 1600 0.949E-02 0.907E-02 DAV: 5 -0.133754217049E+04 0.39394E-04 -0.81584E-04 1728 0.430E-02 321 F= -.13560788E+04 E0= -.13560788E+04 d E =-.377953E-01 curvature: -2.12 expect dE=-0.142E+00 dE for cont linesearch -0.234E-02 ZBRENT: increasing intervall opt : 0.7491 next Energy= -1356.071084 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133747655582E+04 0.65654E-01 -0.26920E+01 1408 0.680E+00 0.167E+00 DAV: 2 -0.133753557899E+04 -0.59023E-01 -0.67344E-01 1632 0.103E+00 0.848E-01 DAV: 3 -0.133753180513E+04 0.37739E-02 -0.17895E-02 1760 0.193E-01 0.529E-01 DAV: 4 -0.133753038567E+04 0.14195E-02 -0.15986E-02 1600 0.189E-01 0.182E-01 DAV: 5 -0.133753022142E+04 0.16426E-03 -0.32233E-03 1792 0.853E-02 0.992E-02 DAV: 6 -0.133753018026E+04 0.41155E-04 -0.10147E-03 1568 0.401E-02 0.462E-02 DAV: 7 -0.133753015972E+04 0.20540E-04 -0.68303E-05 1088 0.171E-02 322 F= -.13560701E+04 E0= -.13560701E+04 d E =-.291140E-01 curvature: 7.01 expect dE= 0.215E+01 dE for cont linesearch 0.322E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4962 next Energy= -1356.081374 (dE=-0.404E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133751933287E+04 0.10847E-01 -0.12120E+01 1408 0.456E+00 0.113E+00 DAV: 2 -0.133754571186E+04 -0.26379E-01 -0.29900E-01 1632 0.689E-01 0.561E-01 DAV: 3 -0.133754406249E+04 0.16494E-02 -0.80192E-03 1760 0.129E-01 0.337E-01 DAV: 4 -0.133754356244E+04 0.50005E-03 -0.66411E-03 1600 0.121E-01 0.114E-01 DAV: 5 -0.133754351170E+04 0.50741E-04 -0.12818E-03 1760 0.536E-02 0.630E-02 DAV: 6 -0.133754350404E+04 0.76616E-05 -0.40681E-04 1440 0.252E-02 323 F= -.13560812E+04 E0= -.13560812E+04 d E =-.402246E-01 curvature: -0.56 expect dE=-0.624E-01 dE for cont linesearch -0.117E-06 trial: gam= 0.80943 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.571E-03 (trialstep = 0.246E+00) search vector abs. value= 0.113E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133754800701E+04 -0.44953E-02 -0.81970E+00 1408 0.368E+00 0.778E-01 DAV: 2 -0.133756555538E+04 -0.17548E-01 -0.20484E-01 1568 0.559E-01 0.405E-01 DAV: 3 -0.133756471705E+04 0.83834E-03 -0.60447E-03 1760 0.108E-01 0.265E-01 DAV: 4 -0.133756429134E+04 0.42571E-03 -0.45617E-03 1600 0.956E-02 0.115E-01 DAV: 5 -0.133756426729E+04 0.24055E-04 -0.73406E-04 1728 0.420E-02 324 F= -.13561040E+04 E0= -.13561040E+04 d E =-.228110E-01 trial-energy change: -0.022811 1 .order -0.023241 -0.027440 -0.019041 step: 0.8053(harm= 0.8053) dis= 0.02962 next Energy= -1356.126062 (dE=-0.448E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133749707169E+04 0.67220E-01 -0.42096E+01 1408 0.834E+00 0.178E+00 DAV: 2 -0.133758823569E+04 -0.91164E-01 -0.10616E+00 1632 0.127E+00 0.915E-01 DAV: 3 -0.133758396231E+04 0.42734E-02 -0.30721E-02 1728 0.246E-01 0.604E-01 DAV: 4 -0.133758173627E+04 0.22260E-02 -0.23371E-02 1600 0.218E-01 0.266E-01 DAV: 5 -0.133758158812E+04 0.14815E-03 -0.38190E-03 1824 0.961E-02 0.122E-01 DAV: 6 -0.133758158807E+04 0.50670E-07 -0.11516E-03 1600 0.455E-02 0.447E-02 DAV: 7 -0.133758157988E+04 0.81919E-05 -0.10900E-04 1120 0.163E-02 325 F= -.13561260E+04 E0= -.13561260E+04 d E =-.447694E-01 curvature: -4.10 expect dE=-0.686E+00 dE for cont linesearch -0.273E-08 trial: gam= 1.36418 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.275E-04 (trialstep = 0.178E+00) search vector abs. value= 0.228E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133758872007E+04 -0.71320E-02 -0.83343E+00 1408 0.375E+00 0.902E-01 DAV: 2 -0.133760712856E+04 -0.18408E-01 -0.21178E-01 1632 0.570E-01 0.414E-01 DAV: 3 -0.133760623482E+04 0.89374E-03 -0.60607E-03 1792 0.108E-01 0.258E-01 DAV: 4 -0.133760587948E+04 0.35534E-03 -0.45345E-03 1568 0.970E-02 0.108E-01 DAV: 5 -0.133760585402E+04 0.25459E-04 -0.74212E-04 1728 0.418E-02 326 F= -.13561524E+04 E0= -.13561524E+04 d E =-.264065E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026407 1 .order -0.026220 -0.029845 -0.022596 step: 0.7134(harm= 0.7344) dis= 0.03977 next Energy= -1356.187449 (dE=-0.614E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133747435087E+04 0.13153E+00 -0.74793E+01 1408 0.112E+01 0.273E+00 DAV: 2 -0.133763972782E+04 -0.16538E+00 -0.19107E+00 1632 0.171E+00 0.125E+00 DAV: 3 -0.133763165078E+04 0.80770E-02 -0.54771E-02 1728 0.328E-01 0.774E-01 DAV: 4 -0.133762828280E+04 0.33680E-02 -0.39782E-02 1568 0.286E-01 0.329E-01 DAV: 5 -0.133762801270E+04 0.27010E-03 -0.63877E-03 1824 0.122E-01 0.161E-01 DAV: 6 -0.133762803607E+04 -0.23374E-04 -0.19842E-03 1568 0.582E-02 0.633E-02 DAV: 7 -0.133762804787E+04 -0.11797E-04 -0.14562E-04 1184 0.208E-02 327 F= -.13561809E+04 E0= -.13561809E+04 d E =-.549174E-01 curvature: -4.99 expect dE=-0.979E+00 dE for cont linesearch -0.141E-02 trial: gam= 1.40179 g(F)= 0.196E+00 g(S)= 0.000E+00 ort =-0.254E-01 (trialstep = 0.141E+00) search vector abs. value= 0.460E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133762439930E+04 0.36368E-02 -0.10549E+01 1408 0.420E+00 0.840E-01 DAV: 2 -0.133764740128E+04 -0.23002E-01 -0.26011E-01 1632 0.631E-01 0.470E-01 DAV: 3 -0.133764638290E+04 0.10184E-02 -0.68485E-03 1792 0.114E-01 0.299E-01 DAV: 4 -0.133764594618E+04 0.43672E-03 -0.56168E-03 1568 0.108E-01 0.122E-01 DAV: 5 -0.133764593749E+04 0.86981E-05 -0.96065E-04 1728 0.468E-02 328 F= -.13562012E+04 E0= -.13562012E+04 d E =-.202529E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020253 1 .order -0.020158 -0.022722 -0.017595 step: 0.5651(harm= 0.6261) dis= 0.04699 next Energy= -1356.231278 (dE=-0.504E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133747246417E+04 0.17348E+00 -0.94621E+01 1408 0.126E+01 0.258E+00 DAV: 2 -0.133767883235E+04 -0.20637E+00 -0.23397E+00 1600 0.189E+00 0.141E+00 DAV: 3 -0.133766959500E+04 0.92373E-02 -0.62287E-02 1792 0.346E-01 0.891E-01 DAV: 4 -0.133766541478E+04 0.41802E-02 -0.49170E-02 1600 0.317E-01 0.368E-01 DAV: 5 -0.133766512532E+04 0.28946E-03 -0.82729E-03 1728 0.138E-01 0.178E-01 DAV: 6 -0.133766523135E+04 -0.10603E-03 -0.25295E-03 1536 0.649E-02 0.698E-02 DAV: 7 -0.133766523258E+04 -0.12320E-05 -0.23503E-04 1376 0.233E-02 329 F= -.13562271E+04 E0= -.13562271E+04 d E =-.462050E-01 curvature: -8.81 expect dE=-0.232E+01 dE for cont linesearch -0.174E-04 trial: gam= 0.85470 g(F)= 0.264E+00 g(S)= 0.000E+00 ort =-0.301E-02 (trialstep = 0.226E+00) search vector abs. value= 0.362E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133766555817E+04 -0.32682E-03 -0.22955E+01 1408 0.618E+00 0.122E+00 DAV: 2 -0.133771460102E+04 -0.49043E-01 -0.54719E-01 1568 0.915E-01 0.596E-01 DAV: 3 -0.133771212106E+04 0.24800E-02 -0.12588E-02 1792 0.160E-01 0.387E-01 DAV: 4 -0.133771107923E+04 0.10418E-02 -0.10906E-02 1568 0.153E-01 0.159E-01 DAV: 5 -0.133771107552E+04 0.37098E-05 -0.19387E-03 1792 0.655E-02 0.766E-02 DAV: 6 -0.133771112153E+04 -0.46018E-04 -0.50822E-04 1472 0.292E-02 330 F= -.13562778E+04 E0= -.13562778E+04 d E =-.506322E-01 trial-energy change: -0.050632 1 .order -0.049283 -0.059033 -0.039534 step: 0.4716(harm= 0.6843) dis= 0.03510 next Energy= -1356.300968 (dE=-0.738E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133768583643E+04 0.25239E-01 -0.27087E+01 1408 0.672E+00 0.134E+00 DAV: 2 -0.133774349620E+04 -0.57660E-01 -0.64411E-01 1568 0.994E-01 0.647E-01 DAV: 3 -0.133774061422E+04 0.28820E-02 -0.14849E-02 1792 0.173E-01 0.418E-01 DAV: 4 -0.133773939183E+04 0.12224E-02 -0.12711E-02 1568 0.165E-01 0.172E-01 DAV: 5 -0.133773936628E+04 0.25546E-04 -0.22712E-03 1792 0.710E-02 0.830E-02 DAV: 6 -0.133773939718E+04 -0.30895E-04 -0.59766E-04 1440 0.318E-02 331 F= -.13563110E+04 E0= -.13563110E+04 d E =-.838332E-01 curvature: -3.72 expect dE=-0.506E+00 dE for cont linesearch -0.655E-02 ZBRENT: increasing intervall opt : 0.9627 next Energy= -1356.303498 (dE=-0.764E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133751541735E+04 0.22395E+00 -0.10822E+02 1408 0.134E+01 0.269E+00 DAV: 2 -0.133774626092E+04 -0.23084E+00 -0.25778E+00 1536 0.199E+00 0.130E+00 DAV: 3 -0.133773465592E+04 0.11605E-01 -0.59856E-02 1792 0.347E-01 0.843E-01 DAV: 4 -0.133772936750E+04 0.52884E-02 -0.49291E-02 1600 0.326E-01 0.347E-01 DAV: 5 -0.133772922690E+04 0.14060E-03 -0.87435E-03 1760 0.140E-01 0.165E-01 DAV: 6 -0.133772930251E+04 -0.75610E-04 -0.24539E-03 1504 0.639E-02 0.690E-02 DAV: 7 -0.133772928555E+04 0.16955E-04 -0.21202E-04 1376 0.235E-02 332 F= -.13563099E+04 E0= -.13563099E+04 d E =-.828177E-01 curvature: 4.23 expect dE= 0.224E+01 dE for cont linesearch 0.112E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6922 next Energy= -1356.319770 (dE=-0.926E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133768087374E+04 0.48429E-01 -0.32756E+01 1408 0.739E+00 0.145E+00 DAV: 2 -0.133775100182E+04 -0.70128E-01 -0.78642E-01 1568 0.110E+00 0.719E-01 DAV: 3 -0.133774741874E+04 0.35831E-02 -0.18665E-02 1792 0.194E-01 0.462E-01 DAV: 4 -0.133774598028E+04 0.14385E-02 -0.16488E-02 1536 0.186E-01 0.192E-01 DAV: 5 -0.133774593441E+04 0.45869E-04 -0.28416E-03 1792 0.790E-02 0.951E-02 DAV: 6 -0.133774596701E+04 -0.32608E-04 -0.76486E-04 1568 0.356E-02 333 F= -.13563217E+04 E0= -.13563217E+04 d E =-.946145E-01 curvature: -3.32 expect dE=-0.815E+00 dE for cont linesearch -0.367E-03 trial: gam= 0.97168 g(F)= 0.245E+00 g(S)= 0.000E+00 ort = 0.200E-01 (trialstep = 0.312E+00) search vector abs. value= 0.370E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133771091966E+04 0.35015E-01 -0.41959E+01 1408 0.840E+00 0.186E+00 DAV: 2 -0.133779941504E+04 -0.88495E-01 -0.99790E-01 1632 0.124E+00 0.963E-01 DAV: 3 -0.133779456845E+04 0.48466E-02 -0.25286E-02 1824 0.225E-01 0.606E-01 DAV: 4 -0.133779276354E+04 0.18049E-02 -0.20910E-02 1664 0.206E-01 0.221E-01 DAV: 5 -0.133779261111E+04 0.15242E-03 -0.37431E-03 1856 0.936E-02 0.108E-01 DAV: 6 -0.133779265436E+04 -0.43246E-04 -0.97272E-04 1504 0.404E-02 334 F= -.13563761E+04 E0= -.13563761E+04 d E =-.543376E-01 trial-energy change: -0.054338 1 .order -0.054710 -0.082658 -0.026762 step: 0.4616(harm= 0.4616) dis= 0.03676 next Energy= -1356.382861 (dE=-0.611E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133777848743E+04 0.14124E-01 -0.96552E+00 1408 0.403E+00 0.914E-01 DAV: 2 -0.133779912993E+04 -0.20642E-01 -0.23205E-01 1632 0.597E-01 0.452E-01 DAV: 3 -0.133779808419E+04 0.10457E-02 -0.57991E-03 1824 0.108E-01 0.283E-01 DAV: 4 -0.133779774114E+04 0.34305E-03 -0.46668E-03 1600 0.980E-02 0.104E-01 DAV: 5 -0.133779771319E+04 0.27950E-04 -0.85606E-04 1824 0.451E-02 335 F= -.13563847E+04 E0= -.13563847E+04 d E =-.629619E-01 curvature: -3.22 expect dE=-0.361E+00 dE for cont linesearch -0.395E-03 trial: gam= 0.40955 g(F)= 0.112E+00 g(S)= 0.000E+00 ort = 0.213E-01 (trialstep = 0.342E+00) search vector abs. value= 0.750E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133780633447E+04 -0.85933E-02 -0.95519E+00 1408 0.401E+00 0.957E-01 DAV: 2 -0.133782690044E+04 -0.20566E-01 -0.23380E-01 1600 0.603E-01 0.439E-01 DAV: 3 -0.133782573991E+04 0.11605E-02 -0.64338E-03 1792 0.117E-01 0.252E-01 DAV: 4 -0.133782545819E+04 0.28172E-03 -0.37294E-03 1536 0.870E-02 0.962E-02 DAV: 5 -0.133782545205E+04 0.61437E-05 -0.65691E-04 1792 0.386E-02 336 F= -.13564142E+04 E0= -.13564142E+04 d E =-.294756E-01 trial-energy change: -0.029476 1 .order -0.029697 -0.041303 -0.018091 step: 0.6086(harm= 0.6086) dis= 0.02299 next Energy= -1356.421452 (dE=-0.367E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133781928866E+04 0.61695E-02 -0.57928E+00 1408 0.312E+00 0.750E-01 DAV: 2 -0.133783172747E+04 -0.12439E-01 -0.14164E-01 1632 0.469E-01 0.343E-01 DAV: 3 -0.133783103128E+04 0.69619E-03 -0.38825E-03 1760 0.913E-02 0.197E-01 DAV: 4 -0.133783086296E+04 0.16832E-03 -0.22675E-03 1600 0.679E-02 0.751E-02 DAV: 5 -0.133783085636E+04 0.66034E-05 -0.39586E-04 1568 0.304E-02 337 F= -.13564209E+04 E0= -.13564209E+04 d E =-.361744E-01 curvature: -1.89 expect dE=-0.262E+00 dE for cont linesearch -0.175E-04 trial: gam= 1.36758 g(F)= 0.139E+00 g(S)= 0.000E+00 ort =-0.263E-02 (trialstep = 0.193E+00) search vector abs. value= 0.153E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133783996000E+04 -0.90970E-02 -0.68335E+00 1408 0.337E+00 0.747E-01 DAV: 2 -0.133785418197E+04 -0.14222E-01 -0.16008E-01 1568 0.494E-01 0.350E-01 DAV: 3 -0.133785341247E+04 0.76950E-03 -0.39125E-03 1856 0.880E-02 0.221E-01 DAV: 4 -0.133785316847E+04 0.24400E-03 -0.40678E-03 1600 0.916E-02 0.846E-02 DAV: 5 -0.133785314361E+04 0.24855E-04 -0.71256E-04 1696 0.388E-02 338 F= -.13564434E+04 E0= -.13564434E+04 d E =-.225246E-01 trial-energy change: -0.022525 1 .order -0.022756 -0.026095 -0.019418 step: 0.7554(harm= 0.7554) dis= 0.04181 next Energy= -1356.471872 (dE=-0.510E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133777056440E+04 0.82604E-01 -0.57845E+01 1408 0.982E+00 0.218E+00 DAV: 2 -0.133789101285E+04 -0.12045E+00 -0.13529E+00 1568 0.144E+00 0.103E+00 DAV: 3 -0.133788430681E+04 0.67060E-02 -0.33336E-02 1856 0.256E-01 0.646E-01 DAV: 4 -0.133788177513E+04 0.25317E-02 -0.33987E-02 1600 0.266E-01 0.246E-01 DAV: 5 -0.133788155694E+04 0.21819E-03 -0.59391E-03 1696 0.112E-01 0.148E-01 DAV: 6 -0.133788148814E+04 0.68796E-04 -0.22029E-03 1632 0.567E-02 0.585E-02 DAV: 7 -0.133788148351E+04 0.46283E-05 -0.15140E-04 1216 0.207E-02 339 F= -.13564721E+04 E0= -.13564721E+04 d E =-.511925E-01 curvature: -4.29 expect dE=-0.863E+00 dE for cont linesearch -0.484E-06 trial: gam= 1.15929 g(F)= 0.201E+00 g(S)= 0.000E+00 ort =-0.416E-03 (trialstep = 0.207E+00) search vector abs. value= 0.226E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133789194764E+04 -0.10459E-01 -0.10966E+01 1408 0.428E+00 0.960E-01 DAV: 2 -0.133791541977E+04 -0.23472E-01 -0.26787E-01 1568 0.639E-01 0.465E-01 DAV: 3 -0.133791414871E+04 0.12711E-02 -0.65661E-03 1792 0.117E-01 0.285E-01 DAV: 4 -0.133791374493E+04 0.40378E-03 -0.54298E-03 1568 0.107E-01 0.105E-01 DAV: 5 -0.133791372974E+04 0.15188E-04 -0.92723E-04 1664 0.465E-02 340 F= -.13565055E+04 E0= -.13565055E+04 d E =-.334225E-01 trial-energy change: -0.033423 1 .order -0.033148 -0.041585 -0.024710 step: 0.5110(harm= 0.5110) dis= 0.03522 next Energy= -1356.523313 (dE=-0.512E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133788103097E+04 0.32714E-01 -0.23440E+01 1408 0.626E+00 0.142E+00 DAV: 2 -0.133793115119E+04 -0.50120E-01 -0.57487E-01 1600 0.936E-01 0.686E-01 DAV: 3 -0.133792842596E+04 0.27252E-02 -0.14230E-02 1792 0.174E-01 0.420E-01 DAV: 4 -0.133792751150E+04 0.91446E-03 -0.11849E-02 1600 0.157E-01 0.157E-01 DAV: 5 -0.133792743476E+04 0.76744E-04 -0.20562E-03 1664 0.697E-02 0.847E-02 DAV: 6 -0.133792745386E+04 -0.19101E-04 -0.68591E-04 1568 0.340E-02 341 F= -.13565208E+04 E0= -.13565208E+04 d E =-.487332E-01 curvature: -2.88 expect dE=-0.395E+00 dE for cont linesearch -0.417E-03 trial: gam= 0.80984 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.181E-01 (trialstep = 0.268E+00) search vector abs. value= 0.159E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133792896513E+04 -0.15304E-02 -0.11720E+01 1408 0.442E+00 0.958E-01 DAV: 2 -0.133795393080E+04 -0.24966E-01 -0.28564E-01 1568 0.661E-01 0.499E-01 DAV: 3 -0.133795273812E+04 0.11927E-02 -0.74298E-03 1760 0.122E-01 0.329E-01 DAV: 4 -0.133795227582E+04 0.46230E-03 -0.64601E-03 1536 0.116E-01 0.127E-01 DAV: 5 -0.133795225247E+04 0.23352E-04 -0.11790E-03 1792 0.536E-02 0.590E-02 DAV: 6 -0.133795226087E+04 -0.84005E-05 -0.30727E-04 1440 0.240E-02 342 F= -.13565483E+04 E0= -.13565483E+04 d E =-.274629E-01 trial-energy change: -0.027463 1 .order -0.026953 -0.032806 -0.021100 step: 0.5773(harm= 0.7513) dis= 0.03252 next Energy= -1356.561219 (dE=-0.404E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133793543834E+04 0.16814E-01 -0.15570E+01 1408 0.509E+00 0.110E+00 DAV: 2 -0.133796858823E+04 -0.33150E-01 -0.37967E-01 1600 0.761E-01 0.578E-01 DAV: 3 -0.133796696030E+04 0.16279E-02 -0.99158E-03 1760 0.141E-01 0.382E-01 DAV: 4 -0.133796631576E+04 0.64453E-03 -0.87610E-03 1632 0.134E-01 0.147E-01 DAV: 5 -0.133796627268E+04 0.43080E-04 -0.15839E-03 1856 0.618E-02 0.677E-02 DAV: 6 -0.133796628381E+04 -0.11126E-04 -0.40555E-04 1472 0.272E-02 343 F= -.13565653E+04 E0= -.13565653E+04 d E =-.444697E-01 curvature: -4.25 expect dE=-0.661E+00 dE for cont linesearch -0.194E-02 trial: gam= 0.74596 g(F)= 0.155E+00 g(S)= 0.000E+00 ort = 0.270E-01 (trialstep = 0.330E+00) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133798680174E+04 -0.20529E-01 -0.11819E+01 1408 0.446E+00 0.112E+00 DAV: 2 -0.133801186000E+04 -0.25058E-01 -0.29689E-01 1600 0.684E-01 0.513E-01 DAV: 3 -0.133801019049E+04 0.16695E-02 -0.82447E-03 1728 0.131E-01 0.319E-01 DAV: 4 -0.133800967861E+04 0.51188E-03 -0.51557E-03 1568 0.100E-01 0.129E-01 DAV: 5 -0.133800967199E+04 0.66204E-05 -0.90651E-04 1824 0.498E-02 344 F= -.13566094E+04 E0= -.13566094E+04 d E =-.441744E-01 trial-energy change: -0.044174 1 .order -0.043791 -0.057930 -0.029653 step: 0.6759(harm= 0.6759) dis= 0.02928 next Energy= -1356.624616 (dE=-0.593E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133799935285E+04 0.10326E-01 -0.12963E+01 1408 0.468E+00 0.119E+00 DAV: 2 -0.133802684764E+04 -0.27495E-01 -0.32595E-01 1664 0.716E-01 0.538E-01 DAV: 3 -0.133802491596E+04 0.19317E-02 -0.88641E-03 1760 0.137E-01 0.331E-01 DAV: 4 -0.133802436178E+04 0.55418E-03 -0.55366E-03 1600 0.104E-01 0.133E-01 DAV: 5 -0.133802434556E+04 0.16221E-04 -0.98660E-04 1792 0.533E-02 345 F= -.13566249E+04 E0= -.13566249E+04 d E =-.596213E-01 curvature: -2.08 expect dE=-0.312E+00 dE for cont linesearch -0.123E-07 trial: gam= 1.31340 g(F)= 0.150E+00 g(S)= 0.000E+00 ort = 0.799E-04 (trialstep = 0.214E+00) search vector abs. value= 0.201E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133803010987E+04 -0.57481E-02 -0.90843E+00 1408 0.388E+00 0.955E-01 DAV: 2 -0.133804988057E+04 -0.19771E-01 -0.22379E-01 1632 0.581E-01 0.422E-01 DAV: 3 -0.133804879626E+04 0.10843E-02 -0.51039E-03 1728 0.103E-01 0.258E-01 DAV: 4 -0.133804856620E+04 0.23006E-03 -0.43511E-03 1568 0.922E-02 0.967E-02 DAV: 5 -0.133804856572E+04 0.47831E-06 -0.71848E-04 1760 0.420E-02 346 F= -.13566517E+04 E0= -.13566517E+04 d E =-.267806E-01 trial-energy change: -0.026781 1 .order -0.027163 -0.032085 -0.022241 step: 0.6980(harm= 0.6980) dis= 0.04155 next Energy= -1356.677185 (dE=-0.523E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133797432739E+04 0.74239E-01 -0.46399E+01 1408 0.879E+00 0.216E+00 DAV: 2 -0.133807482861E+04 -0.10050E+00 -0.11387E+00 1696 0.131E+00 0.959E-01 DAV: 3 -0.133806906063E+04 0.57680E-02 -0.26312E-02 1760 0.232E-01 0.588E-01 DAV: 4 -0.133806747280E+04 0.15878E-02 -0.21565E-02 1600 0.205E-01 0.218E-01 DAV: 5 -0.133806745179E+04 0.21015E-04 -0.36047E-03 1856 0.934E-02 0.102E-01 DAV: 6 -0.133806752495E+04 -0.73163E-04 -0.70046E-04 1536 0.344E-02 347 F= -.13566764E+04 E0= -.13566764E+04 d E =-.515474E-01 curvature: -4.69 expect dE=-0.113E+01 dE for cont linesearch -0.850E-04 trial: gam= 1.20139 g(F)= 0.241E+00 g(S)= 0.000E+00 ort =-0.604E-02 (trialstep = 0.200E+00) search vector abs. value= 0.314E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133807974637E+04 -0.12295E-01 -0.12492E+01 1408 0.451E+00 0.971E-01 DAV: 2 -0.133810696362E+04 -0.27217E-01 -0.30782E-01 1600 0.683E-01 0.466E-01 DAV: 3 -0.133810585748E+04 0.11061E-02 -0.69219E-03 1696 0.117E-01 0.297E-01 DAV: 4 -0.133810540504E+04 0.45244E-03 -0.51163E-03 1536 0.105E-01 0.115E-01 DAV: 5 -0.133810543530E+04 -0.30261E-04 -0.89175E-04 1728 0.466E-02 348 F= -.13567165E+04 E0= -.13567165E+04 d E =-.400105E-01 trial-energy change: -0.040011 1 .order -0.039727 -0.046797 -0.032657 step: 0.6613(harm= 0.6613) dis= 0.04760 next Energy= -1356.753884 (dE=-0.774E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133799484031E+04 0.11056E+00 -0.66432E+01 1408 0.104E+01 0.226E+00 DAV: 2 -0.133813945459E+04 -0.14461E+00 -0.16397E+00 1600 0.158E+00 0.109E+00 DAV: 3 -0.133813325083E+04 0.62038E-02 -0.37182E-02 1728 0.272E-01 0.691E-01 DAV: 4 -0.133813041057E+04 0.28403E-02 -0.27756E-02 1600 0.244E-01 0.267E-01 DAV: 5 -0.133813040606E+04 0.45133E-05 -0.48046E-03 1792 0.107E-01 0.132E-01 DAV: 6 -0.133813045130E+04 -0.45247E-04 -0.14030E-03 1568 0.531E-02 0.586E-02 DAV: 7 -0.133813046796E+04 -0.16658E-04 -0.14779E-04 1248 0.223E-02 349 F= -.13567465E+04 E0= -.13567465E+04 d E =-.700901E-01 curvature: -4.43 expect dE=-0.115E+01 dE for cont linesearch -0.205E-02 trial: gam= 1.17161 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.381E-01 (trialstep = 0.205E+00) search vector abs. value= 0.447E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133812649221E+04 0.39591E-02 -0.18909E+01 1408 0.557E+00 0.124E+00 DAV: 2 -0.133816756975E+04 -0.41078E-01 -0.45170E-01 1568 0.831E-01 0.587E-01 DAV: 3 -0.133816571922E+04 0.18505E-02 -0.10235E-02 1792 0.139E-01 0.381E-01 DAV: 4 -0.133816493255E+04 0.78667E-03 -0.92636E-03 1600 0.142E-01 0.134E-01 DAV: 5 -0.133816495984E+04 -0.27288E-04 -0.16713E-03 1696 0.602E-02 0.769E-02 DAV: 6 -0.133816496692E+04 -0.70840E-05 -0.59126E-04 1440 0.319E-02 350 F= -.13567826E+04 E0= -.13567826E+04 d E =-.360532E-01 trial-energy change: -0.036053 1 .order -0.035781 -0.044111 -0.027451 step: 0.5420(harm= 0.5420) dis= 0.04350 next Energy= -1356.804930 (dE=-0.584E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133808153206E+04 0.83428E-01 -0.51262E+01 1408 0.917E+00 0.205E+00 DAV: 2 -0.133819300636E+04 -0.11147E+00 -0.12255E+00 1600 0.137E+00 0.966E-01 DAV: 3 -0.133818809872E+04 0.49076E-02 -0.27623E-02 1792 0.227E-01 0.627E-01 DAV: 4 -0.133818591569E+04 0.21830E-02 -0.24710E-02 1600 0.231E-01 0.219E-01 DAV: 5 -0.133818593939E+04 -0.23709E-04 -0.44494E-03 1728 0.976E-02 0.125E-01 DAV: 6 -0.133818590616E+04 0.33236E-04 -0.14941E-03 1568 0.506E-02 0.581E-02 DAV: 7 -0.133818591660E+04 -0.10439E-04 -0.13189E-04 1184 0.198E-02 351 F= -.13568064E+04 E0= -.13568064E+04 d E =-.598864E-01 curvature: -5.63 expect dE=-0.129E+01 dE for cont linesearch -0.333E-05 trial: gam= 0.60091 g(F)= 0.228E+00 g(S)= 0.000E+00 ort =-0.163E-02 (trialstep = 0.272E+00) search vector abs. value= 0.184E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133820485113E+04 -0.18945E-01 -0.12962E+01 1472 0.460E+00 0.990E-01 DAV: 2 -0.133823262223E+04 -0.27771E-01 -0.31690E-01 1632 0.694E-01 0.504E-01 DAV: 3 -0.133823130589E+04 0.13163E-02 -0.83543E-03 1760 0.124E-01 0.333E-01 DAV: 4 -0.133823058766E+04 0.71823E-03 -0.60559E-03 1600 0.113E-01 0.132E-01 DAV: 5 -0.133823062869E+04 -0.41025E-04 -0.11644E-03 1728 0.495E-02 0.654E-02 DAV: 6 -0.133823063528E+04 -0.65895E-05 -0.37877E-04 1440 0.259E-02 352 F= -.13568545E+04 E0= -.13568545E+04 d E =-.480372E-01 trial-energy change: -0.048037 1 .order -0.047364 -0.061905 -0.032823 step: 0.5153(harm= 0.5793) dis= 0.02394 next Energy= -1356.869605 (dE=-0.632E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133822519854E+04 0.54301E-02 -0.10349E+01 1472 0.411E+00 0.894E-01 DAV: 2 -0.133824740279E+04 -0.22204E-01 -0.25351E-01 1632 0.621E-01 0.450E-01 DAV: 3 -0.133824636358E+04 0.10392E-02 -0.66460E-03 1728 0.111E-01 0.296E-01 DAV: 4 -0.133824581387E+04 0.54971E-03 -0.47303E-03 1632 0.100E-01 0.116E-01 DAV: 5 -0.133824584788E+04 -0.34007E-04 -0.91374E-04 1728 0.439E-02 353 F= -.13568727E+04 E0= -.13568727E+04 d E =-.663007E-01 curvature: -2.24 expect dE=-0.219E+00 dE for cont linesearch -0.810E-03 ZBRENT: extrapolating opt : 0.5815 next Energy= -1356.873574 (dE=-0.672E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133824426047E+04 0.15534E-02 -0.76387E-01 1472 0.112E+00 0.255E-01 DAV: 2 -0.133824596515E+04 -0.17047E-02 -0.19584E-02 1600 0.171E-01 0.123E-01 DAV: 3 -0.133824588973E+04 0.75422E-04 -0.46192E-04 1664 0.318E-02 354 F= -.13568736E+04 E0= -.13568736E+04 d E =-.671858E-01 curvature: -2.36 expect dE=-0.301E+00 dE for cont linesearch -0.464E-06 trial: gam= 0.66308 g(F)= 0.127E+00 g(S)= 0.000E+00 ort =-0.601E-03 (trialstep = 0.334E+00) search vector abs. value= 0.936E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133825545039E+04 -0.94852E-02 -0.98607E+00 1472 0.396E+00 0.108E+00 DAV: 2 -0.133827810145E+04 -0.22651E-01 -0.25832E-01 1632 0.622E-01 0.503E-01 DAV: 3 -0.133827698951E+04 0.11119E-02 -0.63683E-03 1664 0.112E-01 0.303E-01 DAV: 4 -0.133827658614E+04 0.40338E-03 -0.47118E-03 1600 0.981E-02 0.110E-01 DAV: 5 -0.133827659367E+04 -0.75338E-05 -0.83081E-04 1728 0.434E-02 355 F= -.13569068E+04 E0= -.13569068E+04 d E =-.331490E-01 trial-energy change: -0.033149 1 .order -0.032989 -0.042410 -0.023568 step: 0.7518(harm= 0.7518) dis= 0.02327 next Energy= -1356.921336 (dE=-0.477E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133825362848E+04 0.22958E-01 -0.15480E+01 1408 0.496E+00 0.136E+00 DAV: 2 -0.133829007353E+04 -0.36445E-01 -0.41381E-01 1600 0.784E-01 0.625E-01 DAV: 3 -0.133828820528E+04 0.18682E-02 -0.99488E-03 1664 0.142E-01 0.373E-01 DAV: 4 -0.133828753784E+04 0.66744E-03 -0.76824E-03 1600 0.124E-01 0.141E-01 DAV: 5 -0.133828751823E+04 0.19611E-04 -0.13405E-03 1728 0.554E-02 0.738E-02 DAV: 6 -0.133828753608E+04 -0.17853E-04 -0.36510E-04 1440 0.264E-02 356 F= -.13569208E+04 E0= -.13569208E+04 d E =-.472265E-01 curvature: -2.77 expect dE=-0.603E+00 dE for cont linesearch -0.481E-04 trial: gam= 1.71177 g(F)= 0.217E+00 g(S)= 0.000E+00 ort =-0.403E-02 (trialstep = 0.133E+00) search vector abs. value= 0.295E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133829925168E+04 -0.11733E-01 -0.52337E+00 1408 0.287E+00 0.731E-01 DAV: 2 -0.133831135623E+04 -0.12105E-01 -0.13548E-01 1664 0.440E-01 0.298E-01 DAV: 3 -0.133831075590E+04 0.60033E-03 -0.28985E-03 1696 0.739E-02 0.188E-01 DAV: 4 -0.133831051545E+04 0.24044E-03 -0.26308E-03 1632 0.722E-02 0.709E-02 DAV: 5 -0.133831052265E+04 -0.71943E-05 -0.44491E-04 1664 0.305E-02 357 F= -.13569461E+04 E0= -.13569461E+04 d E =-.252743E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.025274 1 .order -0.024908 -0.027923 -0.021894 step: 0.5307(harm= 0.6144) dis= 0.03110 next Energy= -1356.985493 (dE=-0.647E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133823912024E+04 0.71395E-01 -0.46979E+01 1408 0.859E+00 0.220E+00 DAV: 2 -0.133834805139E+04 -0.10893E+00 -0.12202E+00 1664 0.132E+00 0.909E-01 DAV: 3 -0.133834246555E+04 0.55858E-02 -0.26333E-02 1696 0.223E-01 0.573E-01 DAV: 4 -0.133834003142E+04 0.24341E-02 -0.24635E-02 1632 0.219E-01 0.215E-01 DAV: 5 -0.133833999135E+04 0.40074E-04 -0.40825E-03 1696 0.913E-02 0.119E-01 DAV: 6 -0.133833991174E+04 0.79612E-04 -0.12586E-03 1568 0.452E-02 0.499E-02 DAV: 7 -0.133833991190E+04 -0.15899E-06 -0.91263E-05 1152 0.181E-02 358 F= -.13569825E+04 E0= -.13569825E+04 d E =-.616627E-01 curvature: -4.17 expect dE=-0.677E+00 dE for cont linesearch -0.764E-03 trial: gam= 0.52630 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.232E-01 (trialstep = 0.212E+00) search vector abs. value= 0.100E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133835726434E+04 -0.17353E-01 -0.45815E+00 1408 0.271E+00 0.829E-01 DAV: 2 -0.133836839555E+04 -0.11131E-01 -0.12615E-01 1632 0.430E-01 0.354E-01 DAV: 3 -0.133836771664E+04 0.67891E-03 -0.33771E-03 1792 0.813E-02 0.216E-01 DAV: 4 -0.133836747727E+04 0.23937E-03 -0.22757E-03 1632 0.686E-02 0.709E-02 DAV: 5 -0.133836750025E+04 -0.22985E-04 -0.41004E-04 1632 0.300E-02 359 F= -.13570117E+04 E0= -.13570117E+04 d E =-.291953E-01 trial-energy change: -0.029195 1 .order -0.029078 -0.037033 -0.021123 step: 0.4941(harm= 0.4941) dis= 0.01829 next Energy= -1357.025595 (dE=-0.431E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133836142219E+04 0.60551E-02 -0.80594E+00 1408 0.360E+00 0.111E+00 DAV: 2 -0.133838099988E+04 -0.19578E-01 -0.22300E-01 1632 0.572E-01 0.470E-01 DAV: 3 -0.133837980094E+04 0.11989E-02 -0.59069E-03 1760 0.109E-01 0.285E-01 DAV: 4 -0.133837936275E+04 0.43819E-03 -0.40291E-03 1600 0.917E-02 0.933E-02 DAV: 5 -0.133837936876E+04 -0.60039E-05 -0.72813E-04 1664 0.405E-02 360 F= -.13570257E+04 E0= -.13570257E+04 d E =-.431972E-01 curvature: -1.42 expect dE=-0.142E+00 dE for cont linesearch -0.304E-05 trial: gam= 0.70813 g(F)= 0.999E-01 g(S)= 0.000E+00 ort = 0.146E-02 (trialstep = 0.269E+00) search vector abs. value= 0.605E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133838912872E+04 -0.97660E-02 -0.41687E+00 1408 0.254E+00 0.728E-01 DAV: 2 -0.133839951287E+04 -0.10384E-01 -0.11571E-01 1632 0.401E-01 0.301E-01 DAV: 3 -0.133839898671E+04 0.52616E-03 -0.27017E-03 1760 0.703E-02 0.189E-01 DAV: 4 -0.133839873346E+04 0.25326E-03 -0.20519E-03 1600 0.642E-02 0.690E-02 DAV: 5 -0.133839874118E+04 -0.77210E-05 -0.32651E-04 1536 0.279E-02 361 F= -.13570489E+04 E0= -.13570489E+04 d E =-.232214E-01 trial-energy change: -0.023221 1 .order -0.023242 -0.027110 -0.019374 step: 0.9414(harm= 0.9414) dis= 0.03042 next Energy= -1357.073196 (dE=-0.475E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133835285123E+04 0.45882E-01 -0.26147E+01 1408 0.637E+00 0.181E+00 DAV: 2 -0.133841775452E+04 -0.64903E-01 -0.72141E-01 1632 0.100E+00 0.764E-01 DAV: 3 -0.133841437276E+04 0.33818E-02 -0.16956E-02 1728 0.175E-01 0.476E-01 DAV: 4 -0.133841265385E+04 0.17189E-02 -0.12772E-02 1600 0.160E-01 0.176E-01 DAV: 5 -0.133841268038E+04 -0.26531E-04 -0.20912E-03 1696 0.687E-02 0.933E-02 DAV: 6 -0.133841266134E+04 0.19036E-04 -0.74075E-04 1568 0.368E-02 362 F= -.13570724E+04 E0= -.13570724E+04 d E =-.466918E-01 curvature: -2.82 expect dE=-0.639E+00 dE for cont linesearch -0.970E-05 trial: gam= 2.24229 g(F)= 0.227E+00 g(S)= 0.000E+00 ort =-0.144E-02 (trialstep = 0.748E-01) search vector abs. value= 0.326E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133842263538E+04 -0.99550E-02 -0.18804E+00 1472 0.170E+00 0.410E-01 DAV: 2 -0.133842728619E+04 -0.46508E-02 -0.51042E-02 1632 0.262E-01 0.176E-01 DAV: 3 -0.133842712177E+04 0.16441E-03 -0.10646E-03 1728 0.419E-02 0.116E-01 DAV: 4 -0.133842705646E+04 0.65312E-04 -0.85202E-04 1504 0.404E-02 363 F= -.13570887E+04 E0= -.13570887E+04 d E =-.163253E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.016325 1 .order -0.015748 -0.016697 -0.014800 step: 0.2991(harm= 0.6580) dis= 0.02356 next Energy= -1357.145850 (dE=-0.735E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133842207629E+04 0.50455E-02 -0.16880E+01 1408 0.508E+00 0.121E+00 DAV: 2 -0.133846325433E+04 -0.41178E-01 -0.45465E-01 1600 0.784E-01 0.544E-01 DAV: 3 -0.133846156298E+04 0.16913E-02 -0.97092E-03 1728 0.128E-01 0.359E-01 DAV: 4 -0.133846051477E+04 0.10482E-02 -0.80886E-03 1600 0.125E-01 0.143E-01 DAV: 5 -0.133846058024E+04 -0.65469E-04 -0.13360E-03 1664 0.515E-02 0.732E-02 DAV: 6 -0.133846059069E+04 -0.10447E-04 -0.49056E-04 1440 0.298E-02 364 F= -.13571279E+04 E0= -.13571279E+04 d E =-.555287E-01 curvature: -2.99 expect dE=-0.405E+00 dE for cont linesearch -0.162E-01 ZBRENT: increasing intervall opt : 0.7478 next Energy= -1357.158554 (dE=-0.862E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133832666189E+04 0.13392E+00 -0.67489E+01 1408 0.102E+01 0.244E+00 DAV: 2 -0.133849348123E+04 -0.16682E+00 -0.18329E+00 1600 0.157E+00 0.110E+00 DAV: 3 -0.133848661665E+04 0.68646E-02 -0.38705E-02 1760 0.254E-01 0.728E-01 DAV: 4 -0.133848214440E+04 0.44722E-02 -0.31862E-02 1600 0.246E-01 0.288E-01 DAV: 5 -0.133848235062E+04 -0.20622E-03 -0.52726E-03 1664 0.102E-01 0.144E-01 DAV: 6 -0.133848231326E+04 0.37363E-04 -0.18327E-03 1568 0.576E-02 0.670E-02 DAV: 7 -0.133848234168E+04 -0.28428E-04 -0.19584E-04 1248 0.220E-02 365 F= -.13571602E+04 E0= -.13571602E+04 d E =-.878320E-01 curvature: -5.64 expect dE=-0.132E+01 dE for cont linesearch -0.131E-04 trial: gam= 0.89450 g(F)= 0.234E+00 g(S)= 0.000E+00 ort = 0.276E-02 (trialstep = 0.209E+00) search vector abs. value= 0.285E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133848992978E+04 -0.76165E-02 -0.13220E+01 1408 0.442E+00 0.119E+00 DAV: 2 -0.133852322242E+04 -0.33293E-01 -0.37198E-01 1568 0.701E-01 0.563E-01 DAV: 3 -0.133852158036E+04 0.16421E-02 -0.79361E-03 1760 0.116E-01 0.363E-01 DAV: 4 -0.133852059669E+04 0.98367E-03 -0.71915E-03 1600 0.112E-01 0.133E-01 DAV: 5 -0.133852062302E+04 -0.26331E-04 -0.12507E-03 1728 0.493E-02 0.690E-02 DAV: 6 -0.133852063290E+04 -0.98760E-05 -0.35084E-04 1408 0.257E-02 366 F= -.13572013E+04 E0= -.13572013E+04 d E =-.410925E-01 trial-energy change: -0.041093 1 .order -0.040685 -0.049547 -0.031822 step: 0.4931(harm= 0.5853) dis= 0.03789 next Energy= -1357.223882 (dE=-0.637E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133848821775E+04 0.32405E-01 -0.24249E+01 1408 0.597E+00 0.163E+00 DAV: 2 -0.133854921504E+04 -0.60997E-01 -0.68355E-01 1600 0.949E-01 0.761E-01 DAV: 3 -0.133854618344E+04 0.30316E-02 -0.14520E-02 1728 0.158E-01 0.488E-01 DAV: 4 -0.133854431045E+04 0.18730E-02 -0.13134E-02 1600 0.152E-01 0.178E-01 DAV: 5 -0.133854430499E+04 0.54591E-05 -0.22994E-03 1760 0.666E-02 0.932E-02 DAV: 6 -0.133854425742E+04 0.47570E-04 -0.61203E-04 1472 0.339E-02 367 F= -.13572282E+04 E0= -.13572282E+04 d E =-.680085E-01 curvature: -3.31 expect dE=-0.578E+00 dE for cont linesearch -0.133E-02 trial: gam= 0.60004 g(F)= 0.174E+00 g(S)= 0.000E+00 ort = 0.339E-01 (trialstep = 0.266E+00) search vector abs. value= 0.124E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133856648100E+04 -0.22176E-01 -0.85285E+00 1408 0.356E+00 0.105E+00 DAV: 2 -0.133858811256E+04 -0.21632E-01 -0.24807E-01 1664 0.572E-01 0.448E-01 DAV: 3 -0.133858696053E+04 0.11520E-02 -0.62446E-03 1760 0.108E-01 0.280E-01 DAV: 4 -0.133858633441E+04 0.62612E-03 -0.42204E-03 1632 0.870E-02 0.121E-01 DAV: 5 -0.133858631097E+04 0.23437E-04 -0.67645E-04 1728 0.412E-02 368 F= -.13572707E+04 E0= -.13572707E+04 d E =-.424840E-01 trial-energy change: -0.042484 1 .order -0.042445 -0.051844 -0.033045 step: 0.7339(harm= 0.7339) dis= 0.03784 next Energy= -1357.299714 (dE=-0.715E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133855406819E+04 0.32266E-01 -0.26281E+01 1408 0.625E+00 0.185E+00 DAV: 2 -0.133862046159E+04 -0.66393E-01 -0.76232E-01 1632 0.100E+00 0.795E-01 DAV: 3 -0.133861679446E+04 0.36671E-02 -0.19219E-02 1728 0.190E-01 0.495E-01 DAV: 4 -0.133861480288E+04 0.19916E-02 -0.13372E-02 1632 0.154E-01 0.213E-01 DAV: 5 -0.133861466510E+04 0.13778E-03 -0.21368E-03 1792 0.730E-02 0.894E-02 DAV: 6 -0.133861463411E+04 0.30991E-04 -0.55397E-04 1504 0.364E-02 369 F= -.13572993E+04 E0= -.13572993E+04 d E =-.710971E-01 curvature: -2.34 expect dE=-0.544E+00 dE for cont linesearch -0.189E-05 trial: gam= 1.55873 g(F)= 0.233E+00 g(S)= 0.000E+00 ort =-0.100E-02 (trialstep = 0.138E+00) search vector abs. value= 0.324E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133863155658E+04 -0.16891E-01 -0.58368E+00 1408 0.290E+00 0.852E-01 DAV: 2 -0.133864639579E+04 -0.14839E-01 -0.16608E-01 1664 0.453E-01 0.330E-01 DAV: 3 -0.133864568382E+04 0.71197E-03 -0.37621E-03 1696 0.787E-02 0.213E-01 DAV: 4 -0.133864531133E+04 0.37249E-03 -0.39351E-03 1664 0.826E-02 0.914E-02 DAV: 5 -0.133864533018E+04 -0.18858E-04 -0.56941E-04 1632 0.328E-02 370 F= -.13573290E+04 E0= -.13573290E+04 d E =-.296303E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.029630 1 .order -0.029462 -0.031816 -0.027108 step: 0.5502(harm= 0.9295) dis= 0.04730 next Energy= -1357.406820 (dE=-0.107E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133857967824E+04 0.65633E-01 -0.52397E+01 1408 0.869E+00 0.256E+00 DAV: 2 -0.133871369762E+04 -0.13402E+00 -0.14981E+00 1696 0.136E+00 0.102E+00 DAV: 3 -0.133870666182E+04 0.70358E-02 -0.32069E-02 1728 0.233E-01 0.663E-01 DAV: 4 -0.133870309735E+04 0.35645E-02 -0.35668E-02 1664 0.245E-01 0.276E-01 DAV: 5 -0.133870307499E+04 0.22359E-04 -0.53681E-03 1696 0.999E-02 0.150E-01 DAV: 6 -0.133870294805E+04 0.12694E-03 -0.17181E-03 1568 0.508E-02 0.631E-02 DAV: 7 -0.133870297653E+04 -0.28477E-04 -0.16385E-04 1184 0.177E-02 371 F= -.13573829E+04 E0= -.13573829E+04 d E =-.836177E-01 curvature: -5.02 expect dE=-0.810E+00 dE for cont linesearch -0.646E-02 ZBRENT: extrapolating opt : 0.7515 next Energy= -1357.389443 (dE=-0.901E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133868193145E+04 0.21017E-01 -0.12488E+01 1408 0.424E+00 0.123E+00 DAV: 2 -0.133871386847E+04 -0.31937E-01 -0.35536E-01 1632 0.662E-01 0.491E-01 DAV: 3 -0.133871226766E+04 0.16008E-02 -0.79841E-03 1696 0.115E-01 0.318E-01 DAV: 4 -0.133871138219E+04 0.88547E-03 -0.86694E-03 1664 0.123E-01 0.138E-01 DAV: 5 -0.133871142072E+04 -0.38531E-04 -0.13526E-03 1696 0.490E-02 0.796E-02 DAV: 6 -0.133871140441E+04 0.16316E-04 -0.48070E-04 1376 0.271E-02 372 F= -.13573895E+04 E0= -.13573895E+04 d E =-.901605E-01 curvature: -5.05 expect dE=-0.125E+01 dE for cont linesearch -0.223E-04 trial: gam= 0.94776 g(F)= 0.247E+00 g(S)= 0.000E+00 ort =-0.378E-02 (trialstep = 0.260E+00) search vector abs. value= 0.315E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133871262831E+04 -0.12076E-02 -0.20543E+01 1408 0.536E+00 0.154E+00 DAV: 2 -0.133876678156E+04 -0.54153E-01 -0.59958E-01 1600 0.855E-01 0.662E-01 DAV: 3 -0.133876424561E+04 0.25359E-02 -0.12462E-02 1696 0.142E-01 0.420E-01 DAV: 4 -0.133876272123E+04 0.15244E-02 -0.10329E-02 1664 0.129E-01 0.171E-01 DAV: 5 -0.133876279483E+04 -0.73598E-04 -0.17241E-03 1728 0.547E-02 0.803E-02 DAV: 6 -0.133876280126E+04 -0.64253E-05 -0.38833E-04 1408 0.266E-02 373 F= -.13574387E+04 E0= -.13574387E+04 d E =-.492340E-01 trial-energy change: -0.049234 1 .order -0.048729 -0.063387 -0.034070 step: 0.5118(harm= 0.5629) dis= 0.04444 next Energy= -1357.455624 (dE=-0.661E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133873755004E+04 0.25245E-01 -0.19175E+01 1408 0.518E+00 0.149E+00 DAV: 2 -0.133878813919E+04 -0.50589E-01 -0.56038E-01 1600 0.825E-01 0.637E-01 DAV: 3 -0.133878574113E+04 0.23981E-02 -0.11681E-02 1696 0.138E-01 0.402E-01 DAV: 4 -0.133878429892E+04 0.14422E-02 -0.94953E-03 1664 0.124E-01 0.164E-01 DAV: 5 -0.133878435852E+04 -0.59600E-04 -0.15865E-03 1728 0.527E-02 0.770E-02 DAV: 6 -0.133878435912E+04 -0.60037E-06 -0.35183E-04 1408 0.256E-02 374 F= -.13574584E+04 E0= -.13574584E+04 d E =-.689148E-01 curvature: -3.54 expect dE=-0.843E+00 dE for cont linesearch -0.534E-03 trial: gam= 0.79027 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.218E-01 (trialstep = 0.311E+00) search vector abs. value= 0.224E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133880271550E+04 -0.18357E-01 -0.20617E+01 1408 0.534E+00 0.164E+00 DAV: 2 -0.133885575529E+04 -0.53040E-01 -0.59561E-01 1664 0.845E-01 0.657E-01 DAV: 3 -0.133885313778E+04 0.26175E-02 -0.13209E-02 1760 0.145E-01 0.417E-01 DAV: 4 -0.133885141030E+04 0.17275E-02 -0.93739E-03 1664 0.125E-01 0.181E-01 DAV: 5 -0.133885139812E+04 0.12178E-04 -0.16076E-03 1696 0.562E-02 0.786E-02 DAV: 6 -0.133885137253E+04 0.25586E-04 -0.44297E-04 1440 0.297E-02 375 F= -.13575261E+04 E0= -.13575261E+04 d E =-.677084E-01 trial-energy change: -0.067708 1 .order -0.066639 -0.079294 -0.053984 step: 0.7265(harm= 0.9732) dis= 0.05347 next Energy= -1357.564811 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133881411621E+04 0.37282E-01 -0.36951E+01 1408 0.714E+00 0.222E+00 DAV: 2 -0.133890934666E+04 -0.95230E-01 -0.10695E+00 1664 0.113E+00 0.886E-01 DAV: 3 -0.133890457407E+04 0.47726E-02 -0.23826E-02 1760 0.195E-01 0.560E-01 DAV: 4 -0.133890138603E+04 0.31880E-02 -0.16743E-02 1632 0.167E-01 0.244E-01 DAV: 5 -0.133890133787E+04 0.48167E-04 -0.29053E-03 1696 0.755E-02 0.106E-01 DAV: 6 -0.133890127300E+04 0.64865E-04 -0.79571E-04 1568 0.398E-02 376 F= -.13575776E+04 E0= -.13575776E+04 d E =-.119196E+00 curvature: -3.68 expect dE=-0.867E+00 dE for cont linesearch -0.805E-02 ZBRENT: increasing intervall opt : 1.5583 next Energy= -1357.549518 (dE=-0.911E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133850485947E+04 0.39648E+00 -0.14777E+02 1408 0.143E+01 0.468E+00 DAV: 2 -0.133889279093E+04 -0.38793E+00 -0.43649E+00 1664 0.227E+00 0.186E+00 DAV: 3 -0.133887344693E+04 0.19344E-01 -0.98478E-02 1760 0.395E-01 0.118E+00 DAV: 4 -0.133886016248E+04 0.13284E-01 -0.66159E-02 1664 0.330E-01 0.528E-01 DAV: 5 -0.133885979876E+04 0.36372E-03 -0.11716E-02 1728 0.151E-01 0.216E-01 DAV: 6 -0.133885945249E+04 0.34627E-03 -0.29342E-03 1664 0.772E-02 0.104E-01 DAV: 7 -0.133885939170E+04 0.60786E-04 -0.40252E-04 1472 0.305E-02 377 F= -.13575411E+04 E0= -.13575411E+04 d E =-.827324E-01 curvature: 12.84 expect dE= 0.163E+02 dE for cont linesearch 0.137E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9855 next Energy= -1357.586658 (dE=-0.128E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133874372784E+04 0.11572E+00 -0.70079E+01 1408 0.981E+00 0.301E+00 DAV: 2 -0.133892378310E+04 -0.18006E+00 -0.20083E+00 1632 0.155E+00 0.121E+00 DAV: 3 -0.133891503377E+04 0.87493E-02 -0.46299E-02 1792 0.268E-01 0.751E-01 DAV: 4 -0.133890983516E+04 0.51986E-02 -0.31014E-02 1568 0.223E-01 0.331E-01 DAV: 5 -0.133890998646E+04 -0.15131E-03 -0.53071E-03 1696 0.101E-01 0.141E-01 DAV: 6 -0.133890992872E+04 0.57744E-04 -0.13921E-03 1600 0.524E-02 0.666E-02 DAV: 7 -0.133890989909E+04 0.29626E-04 -0.14738E-04 1216 0.193E-02 378 F= -.13575876E+04 E0= -.13575876E+04 d E =-.129206E+00 curvature: -0.85 expect dE=-0.373E+00 dE for cont linesearch -0.126E-05 trial: gam= 2.07459 g(F)= 0.441E+00 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.989E-01) search vector abs. value= 0.101E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133892779132E+04 -0.17863E-01 -0.91222E+00 1408 0.351E+00 0.105E+00 DAV: 2 -0.133895128258E+04 -0.23491E-01 -0.25848E-01 1632 0.547E-01 0.421E-01 DAV: 3 -0.133895017296E+04 0.11096E-02 -0.55543E-03 1728 0.925E-02 0.269E-01 DAV: 4 -0.133894956873E+04 0.60423E-03 -0.50010E-03 1664 0.886E-02 0.109E-01 DAV: 5 -0.133894959883E+04 -0.30103E-04 -0.70945E-04 1664 0.374E-02 379 F= -.13576271E+04 E0= -.13576271E+04 d E =-.395339E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.039534 1 .order -0.039511 -0.043994 -0.035028 step: 0.3957(harm= 0.4855) dis= 0.06207 next Energy= -1357.695540 (dE=-0.108E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133881241901E+04 0.13715E+00 -0.82246E+01 1408 0.105E+01 0.334E+00 DAV: 2 -0.133902962517E+04 -0.21721E+00 -0.24039E+00 1632 0.166E+00 0.131E+00 DAV: 3 -0.133901881364E+04 0.10812E-01 -0.51228E-02 1728 0.282E-01 0.844E-01 DAV: 4 -0.133901202680E+04 0.67868E-02 -0.45312E-02 1632 0.267E-01 0.356E-01 DAV: 5 -0.133901213157E+04 -0.10476E-03 -0.70273E-03 1728 0.116E-01 0.163E-01 DAV: 6 -0.133901190525E+04 0.22632E-03 -0.21575E-03 1568 0.658E-02 0.746E-02 DAV: 7 -0.133901185369E+04 0.51556E-04 -0.26778E-04 1344 0.252E-02 380 F= -.13576898E+04 E0= -.13576898E+04 d E =-.102201E+00 curvature: -5.22 expect dE=-0.133E+01 dE for cont linesearch -0.283E-02 ZBRENT: extrapolating opt : 0.4741 next Energy= -1357.692704 (dE=-0.105E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133900036181E+04 0.11543E-01 -0.57537E+00 1408 0.278E+00 0.852E-01 DAV: 2 -0.133901521290E+04 -0.14851E-01 -0.16402E-01 1632 0.436E-01 0.331E-01 DAV: 3 -0.133901442002E+04 0.79288E-03 -0.35377E-03 1792 0.739E-02 0.211E-01 DAV: 4 -0.133901393154E+04 0.48849E-03 -0.31837E-03 1664 0.701E-02 0.887E-02 DAV: 5 -0.133901395860E+04 -0.27065E-04 -0.46781E-04 1600 0.307E-02 381 F= -.13576922E+04 E0= -.13576922E+04 d E =-.104581E+00 curvature: -5.35 expect dE=-0.164E+01 dE for cont linesearch -0.312E-04 trial: gam= 0.49287 g(F)= 0.307E+00 g(S)= 0.000E+00 ort =-0.767E-02 (trialstep = 0.174E+00) search vector abs. value= 0.275E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133904363874E+04 -0.29707E-01 -0.71248E+00 1408 0.309E+00 0.996E-01 DAV: 2 -0.133906267604E+04 -0.19037E-01 -0.21055E-01 1632 0.493E-01 0.407E-01 DAV: 3 -0.133906158778E+04 0.10883E-02 -0.46872E-03 1696 0.891E-02 0.255E-01 DAV: 4 -0.133906097663E+04 0.61115E-03 -0.44104E-03 1664 0.823E-02 0.104E-01 DAV: 5 -0.133906098703E+04 -0.10397E-04 -0.61237E-04 1632 0.341E-02 382 F= -.13577377E+04 E0= -.13577377E+04 d E =-.454757E-01 trial-energy change: -0.045476 1 .order -0.045518 -0.052802 -0.038234 step: 0.6306(harm= 0.6306) dis= 0.05001 next Energy= -1357.787875 (dE=-0.957E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133899345419E+04 0.67522E-01 -0.49045E+01 1408 0.810E+00 0.271E+00 DAV: 2 -0.133912578332E+04 -0.13233E+00 -0.14615E+00 1632 0.129E+00 0.110E+00 DAV: 3 -0.133911813861E+04 0.76447E-02 -0.32405E-02 1664 0.233E-01 0.686E-01 DAV: 4 -0.133911371969E+04 0.44189E-02 -0.30970E-02 1632 0.218E-01 0.280E-01 DAV: 5 -0.133911370153E+04 0.18160E-04 -0.47316E-03 1760 0.916E-02 0.140E-01 DAV: 6 -0.133911356408E+04 0.13746E-03 -0.13224E-03 1536 0.470E-02 0.641E-02 DAV: 7 -0.133911356370E+04 0.37340E-06 -0.16208E-04 1184 0.186E-02 383 F= -.13577865E+04 E0= -.13577865E+04 d E =-.942699E-01 curvature: -2.86 expect dE=-0.932E+00 dE for cont linesearch -0.402E-04 trial: gam= 1.01457 g(F)= 0.326E+00 g(S)= 0.000E+00 ort =-0.622E-02 (trialstep = 0.232E+00) search vector abs. value= 0.315E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133913982564E+04 -0.26262E-01 -0.15552E+01 1408 0.472E+00 0.149E+00 DAV: 2 -0.133917852949E+04 -0.38704E-01 -0.44575E-01 1696 0.750E-01 0.580E-01 DAV: 3 -0.133917605364E+04 0.24759E-02 -0.10726E-02 1728 0.137E-01 0.357E-01 DAV: 4 -0.133917477581E+04 0.12778E-02 -0.88628E-03 1600 0.115E-01 0.154E-01 DAV: 5 -0.133917474436E+04 0.31442E-04 -0.12883E-03 1760 0.525E-02 0.733E-02 DAV: 6 -0.133917475505E+04 -0.10688E-04 -0.35681E-04 1440 0.282E-02 384 F= -.13578453E+04 E0= -.13578453E+04 d E =-.588032E-01 trial-energy change: -0.058803 1 .order -0.058001 -0.074186 -0.041817 step: 0.4633(harm= 0.5319) dis= 0.03723 next Energy= -1357.866882 (dE=-0.804E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133916897020E+04 0.57742E-02 -0.15449E+01 1408 0.471E+00 0.151E+00 DAV: 2 -0.133920747378E+04 -0.38504E-01 -0.44430E-01 1664 0.748E-01 0.574E-01 DAV: 3 -0.133920499294E+04 0.24808E-02 -0.10663E-02 1728 0.137E-01 0.351E-01 DAV: 4 -0.133920371350E+04 0.12794E-02 -0.87909E-03 1600 0.114E-01 0.152E-01 DAV: 5 -0.133920365998E+04 0.53529E-04 -0.12713E-03 1760 0.529E-02 0.733E-02 DAV: 6 -0.133920364569E+04 0.14290E-04 -0.35463E-04 1440 0.290E-02 385 F= -.13578718E+04 E0= -.13578718E+04 d E =-.853866E-01 curvature: -2.48 expect dE=-0.369E+00 dE for cont linesearch -0.147E-02 ZBRENT: extrapolating opt : 0.5360 next Energy= -1357.873409 (dE=-0.870E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133920261961E+04 0.10404E-02 -0.15339E+00 1472 0.148E+00 0.479E-01 DAV: 2 -0.133920647580E+04 -0.38562E-02 -0.44577E-02 1696 0.237E-01 0.178E-01 DAV: 3 -0.133920622947E+04 0.24632E-03 -0.10623E-03 1728 0.436E-02 0.110E-01 DAV: 4 -0.133920612077E+04 0.10870E-03 -0.90083E-04 1536 0.367E-02 0.480E-02 DAV: 5 -0.133920612999E+04 -0.92228E-05 -0.11984E-04 1152 0.183E-02 386 F= -.13578736E+04 E0= -.13578736E+04 d E =-.871570E-01 curvature: -2.65 expect dE=-0.476E+00 dE for cont linesearch -0.415E-06 trial: gam= 0.43592 g(F)= 0.179E+00 g(S)= 0.000E+00 ort = 0.701E-03 (trialstep = 0.293E+00) search vector abs. value= 0.778E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133922363127E+04 -0.17511E-01 -0.77493E+00 1408 0.352E+00 0.120E+00 DAV: 2 -0.133924172474E+04 -0.18093E-01 -0.21577E-01 1696 0.560E-01 0.496E-01 DAV: 3 -0.133924005411E+04 0.16706E-02 -0.58806E-03 1728 0.110E-01 0.291E-01 DAV: 4 -0.133923945719E+04 0.59692E-03 -0.41436E-03 1600 0.857E-02 0.992E-02 DAV: 5 -0.133923943402E+04 0.23167E-04 -0.70529E-04 1696 0.407E-02 387 F= -.13579069E+04 E0= -.13579069E+04 d E =-.332504E-01 trial-energy change: -0.033250 1 .order -0.033285 -0.052596 -0.013974 step: 0.3988(harm= 0.3988) dis= 0.01262 next Energy= -1357.909425 (dE=-0.358E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133923977483E+04 -0.31764E-03 -0.10136E+00 1472 0.127E+00 0.449E-01 DAV: 2 -0.133924219487E+04 -0.24200E-02 -0.28795E-02 1696 0.204E-01 0.181E-01 DAV: 3 -0.133924198004E+04 0.21483E-03 -0.76744E-04 1696 0.404E-02 0.103E-01 DAV: 4 -0.133924192126E+04 0.58773E-04 -0.54861E-04 1472 0.313E-02 388 F= -.13579093E+04 E0= -.13579093E+04 d E =-.357195E-01 curvature: -0.86 expect dE=-0.527E-01 dE for cont linesearch -0.110E-04 trial: gam= 0.34093 g(F)= 0.610E-01 g(S)= 0.000E+00 ort =-0.314E-02 (trialstep = 0.314E+00) search vector abs. value= 0.149E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133925523646E+04 -0.13256E-01 -0.15385E+00 1472 0.165E+00 0.702E-01 DAV: 2 -0.133925886704E+04 -0.36306E-02 -0.44048E-02 1728 0.267E-01 0.257E-01 DAV: 3 -0.133925848983E+04 0.37721E-03 -0.15731E-03 1760 0.589E-02 0.134E-01 DAV: 4 -0.133925844871E+04 0.41114E-04 -0.94272E-04 1632 0.423E-02 389 F= -.13579247E+04 E0= -.13579247E+04 d E =-.154160E-01 trial-energy change: -0.015416 1 .order -0.014811 -0.018826 -0.010796 step: 0.5497(harm= 0.7362) dis= 0.00778 next Energy= -1357.929054 (dE=-0.197E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133926391602E+04 -0.54262E-02 -0.86957E-01 1472 0.124E+00 0.544E-01 DAV: 2 -0.133926597590E+04 -0.20599E-02 -0.25510E-02 1696 0.203E-01 0.205E-01 DAV: 3 -0.133926574949E+04 0.22641E-03 -0.96493E-04 1696 0.468E-02 0.103E-01 DAV: 4 -0.133926572919E+04 0.20301E-04 -0.57432E-04 1536 0.331E-02 390 F= -.13579312E+04 E0= -.13579312E+04 d E =-.218708E-01 curvature: -0.74 expect dE=-0.396E-01 dE for cont linesearch -0.136E-02 ZBRENT: increasing intervall opt : 1.0211 next Energy= -1357.930663 (dE=-0.213E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133925991729E+04 0.58322E-02 -0.34669E+00 1472 0.248E+00 0.107E+00 DAV: 2 -0.133926807723E+04 -0.81599E-02 -0.99756E-02 1728 0.402E-01 0.386E-01 DAV: 3 -0.133926716918E+04 0.90806E-03 -0.36140E-03 1792 0.898E-02 0.196E-01 DAV: 4 -0.133926702028E+04 0.14890E-03 -0.21398E-03 1600 0.638E-02 0.794E-02 DAV: 5 -0.133926699787E+04 0.22410E-04 -0.32542E-04 1568 0.294E-02 391 F= -.13579308E+04 E0= -.13579308E+04 d E =-.215101E-01 curvature: 0.29 expect dE= 0.494E-01 dE for cont linesearch 0.715E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7688 next Energy= -1357.933022 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133926660642E+04 0.41386E-03 -0.99348E-01 1472 0.133E+00 0.553E-01 DAV: 2 -0.133926889206E+04 -0.22856E-02 -0.27642E-02 1696 0.213E-01 0.198E-01 DAV: 3 -0.133926864653E+04 0.24553E-03 -0.98678E-04 1696 0.465E-02 0.101E-01 DAV: 4 -0.133926861775E+04 0.28786E-04 -0.59908E-04 1504 0.338E-02 392 F= -.13579333E+04 E0= -.13579333E+04 d E =-.239986E-01 curvature: -0.74 expect dE=-0.688E-01 dE for cont linesearch -0.315E-04 trial: gam= 1.49022 g(F)= 0.928E-01 g(S)= 0.000E+00 ort = 0.252E-02 (trialstep = 0.140E+00) search vector abs. value= 0.432E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133927894399E+04 -0.10297E-01 -0.76815E-01 1472 0.115E+00 0.317E-01 DAV: 2 -0.133928049434E+04 -0.15503E-02 -0.19226E-02 1632 0.177E-01 0.141E-01 DAV: 3 -0.133928036468E+04 0.12965E-03 -0.64706E-04 1632 0.373E-02 0.751E-02 DAV: 4 -0.133928032375E+04 0.40933E-04 -0.38971E-04 1440 0.281E-02 393 F= -.13579450E+04 E0= -.13579450E+04 d E =-.116782E-01 trial-energy change: -0.011678 1 .order -0.011729 -0.013522 -0.009937 step: 0.5281(harm= 0.5281) dis= 0.01300 next Energy= -1357.958831 (dE=-0.255E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133928703393E+04 -0.66692E-02 -0.59197E+00 1472 0.320E+00 0.886E-01 DAV: 2 -0.133929911117E+04 -0.12077E-01 -0.15455E-01 1664 0.503E-01 0.403E-01 DAV: 3 -0.133929799700E+04 0.11142E-02 -0.54877E-03 1728 0.110E-01 0.215E-01 DAV: 4 -0.133929767356E+04 0.32345E-03 -0.32414E-03 1632 0.790E-02 0.936E-02 DAV: 5 -0.133929760969E+04 0.63867E-04 -0.54061E-04 1664 0.409E-02 394 F= -.13579623E+04 E0= -.13579623E+04 d E =-.289326E-01 curvature: -1.18 expect dE=-0.672E-01 dE for cont linesearch -0.921E-03 ZBRENT: extrapolating opt : 0.6634 next Energy= -1357.963505 (dE=-0.302E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133929718773E+04 0.48582E-03 -0.71521E-01 1472 0.111E+00 0.312E-01 DAV: 2 -0.133929866692E+04 -0.14792E-02 -0.18658E-02 1696 0.174E-01 0.136E-01 DAV: 3 -0.133929852907E+04 0.13785E-03 -0.63805E-04 1664 0.385E-02 0.740E-02 DAV: 4 -0.133929849811E+04 0.30955E-04 -0.38164E-04 1408 0.279E-02 395 F= -.13579632E+04 E0= -.13579632E+04 d E =-.298256E-01 curvature: -1.59 expect dE=-0.138E+00 dE for cont linesearch -0.849E-04 trial: gam= 0.97753 g(F)= 0.866E-01 g(S)= 0.000E+00 ort =-0.480E-02 (trialstep = 0.216E+00) search vector abs. value= 0.490E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133930884906E+04 -0.10320E-01 -0.22017E+00 1472 0.194E+00 0.644E-01 DAV: 2 -0.133931366208E+04 -0.48130E-02 -0.56884E-02 1664 0.304E-01 0.258E-01 DAV: 3 -0.133931323493E+04 0.42715E-03 -0.18571E-03 1728 0.679E-02 0.136E-01 DAV: 4 -0.133931316860E+04 0.66329E-04 -0.11214E-03 1600 0.499E-02 0.520E-02 DAV: 5 -0.133931315823E+04 0.10374E-04 -0.22995E-04 1504 0.252E-02 396 F= -.13579778E+04 E0= -.13579778E+04 d E =-.146304E-01 trial-energy change: -0.014630 1 .order -0.014546 -0.017671 -0.011421 step: 0.6098(harm= 0.6098) dis= 0.01727 next Energy= -1357.988137 (dE=-0.250E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133930775789E+04 0.54107E-02 -0.73436E+00 1408 0.354E+00 0.118E+00 DAV: 2 -0.133932381049E+04 -0.16053E-01 -0.18833E-01 1696 0.552E-01 0.469E-01 DAV: 3 -0.133932233266E+04 0.14778E-02 -0.59822E-03 1760 0.122E-01 0.248E-01 DAV: 4 -0.133932201008E+04 0.32258E-03 -0.35549E-03 1600 0.907E-02 0.900E-02 DAV: 5 -0.133932195364E+04 0.56442E-04 -0.77826E-04 1728 0.455E-02 397 F= -.13579866E+04 E0= -.13579866E+04 d E =-.234231E-01 curvature: -1.82 expect dE=-0.203E+00 dE for cont linesearch -0.380E-04 trial: gam= 1.25908 g(F)= 0.111E+00 g(S)= 0.000E+00 ort =-0.320E-02 (trialstep = 0.164E+00) search vector abs. value= 0.880E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133933286277E+04 -0.10853E-01 -0.23669E+00 1472 0.201E+00 0.437E-01 DAV: 2 -0.133933783750E+04 -0.49747E-02 -0.56488E-02 1664 0.302E-01 0.208E-01 DAV: 3 -0.133933757823E+04 0.25927E-03 -0.15430E-03 1792 0.564E-02 0.126E-01 DAV: 4 -0.133933752634E+04 0.51890E-04 -0.10317E-03 1600 0.474E-02 0.491E-02 DAV: 5 -0.133933752943E+04 -0.30902E-05 -0.18538E-04 1344 0.226E-02 398 F= -.13580024E+04 E0= -.13580024E+04 d E =-.158613E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015861 1 .order -0.015975 -0.017581 -0.014369 step: 0.6560(harm= 0.8978) dis= 0.02540 next Energy= -1358.034701 (dE=-0.481E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133932384714E+04 0.13679E-01 -0.21330E+01 1408 0.602E+00 0.131E+00 DAV: 2 -0.133936844400E+04 -0.44597E-01 -0.50846E-01 1664 0.906E-01 0.624E-01 DAV: 3 -0.133936602481E+04 0.24192E-02 -0.13978E-02 1824 0.167E-01 0.375E-01 DAV: 4 -0.133936534860E+04 0.67620E-03 -0.93039E-03 1600 0.139E-01 0.147E-01 DAV: 5 -0.133936531609E+04 0.32510E-04 -0.16729E-03 1792 0.642E-02 0.669E-02 DAV: 6 -0.133936535919E+04 -0.43093E-04 -0.38592E-04 1472 0.258E-02 399 F= -.13580312E+04 E0= -.13580312E+04 d E =-.446550E-01 curvature: -3.28 expect dE=-0.253E+00 dE for cont linesearch -0.304E-02 ZBRENT: extrapolating opt : 0.8934 next Energy= -1358.034618 (dE=-0.480E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133935921335E+04 0.61027E-02 -0.49765E+00 1472 0.291E+00 0.632E-01 DAV: 2 -0.133936965069E+04 -0.10437E-01 -0.11854E-01 1696 0.438E-01 0.298E-01 DAV: 3 -0.133936913432E+04 0.51637E-03 -0.32624E-03 1760 0.807E-02 0.182E-01 DAV: 4 -0.133936900777E+04 0.12655E-03 -0.21234E-03 1600 0.672E-02 0.705E-02 DAV: 5 -0.133936901362E+04 -0.58478E-05 -0.38443E-04 1632 0.312E-02 400 F= -.13580354E+04 E0= -.13580354E+04 d E =-.488279E-01 curvature: -3.66 expect dE=-0.432E+00 dE for cont linesearch -0.371E-04 trial: gam= 0.95259 g(F)= 0.118E+00 g(S)= 0.000E+00 ort = 0.299E-02 (trialstep = 0.296E+00) search vector abs. value= 0.922E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133937608769E+04 -0.70799E-02 -0.83604E+00 1408 0.371E+00 0.967E-01 DAV: 2 -0.133939461004E+04 -0.18522E-01 -0.20991E-01 1696 0.570E-01 0.479E-01 DAV: 3 -0.133939339804E+04 0.12120E-02 -0.56665E-03 1728 0.106E-01 0.288E-01 DAV: 4 -0.133939310178E+04 0.29625E-03 -0.42937E-03 1600 0.940E-02 0.981E-02 DAV: 5 -0.133939308551E+04 0.16270E-04 -0.81688E-04 1696 0.435E-02 401 F= -.13580615E+04 E0= -.13580615E+04 d E =-.260617E-01 trial-energy change: -0.026062 1 .order -0.026628 -0.035754 -0.017501 step: 0.5791(harm= 0.5791) dis= 0.02108 next Energy= -1358.070425 (dE=-0.350E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133938264206E+04 0.10460E-01 -0.76799E+00 1408 0.356E+00 0.938E-01 DAV: 2 -0.133939976088E+04 -0.17119E-01 -0.19395E-01 1696 0.548E-01 0.463E-01 DAV: 3 -0.133939865831E+04 0.11026E-02 -0.52157E-03 1728 0.102E-01 0.277E-01 DAV: 4 -0.133939839381E+04 0.26450E-03 -0.39585E-03 1568 0.907E-02 0.942E-02 DAV: 5 -0.133939838045E+04 0.13355E-04 -0.75655E-04 1696 0.420E-02 402 F= -.13580687E+04 E0= -.13580687E+04 d E =-.333105E-01 curvature: -2.21 expect dE=-0.185E+00 dE for cont linesearch -0.957E-04 trial: gam= 0.81640 g(F)= 0.839E-01 g(S)= 0.000E+00 ort =-0.632E-02 (trialstep = 0.352E+00) search vector abs. value= 0.688E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133939604536E+04 0.23484E-02 -0.89855E+00 1408 0.388E+00 0.112E+00 DAV: 2 -0.133941662239E+04 -0.20577E-01 -0.23204E-01 1696 0.598E-01 0.453E-01 DAV: 3 -0.133941541772E+04 0.12047E-02 -0.63345E-03 1664 0.113E-01 0.265E-01 DAV: 4 -0.133941514393E+04 0.27379E-03 -0.45665E-03 1600 0.953E-02 0.105E-01 DAV: 5 -0.133941511862E+04 0.25306E-04 -0.79747E-04 1760 0.422E-02 403 F= -.13580873E+04 E0= -.13580873E+04 d E =-.185944E-01 trial-energy change: -0.018594 1 .order -0.018706 -0.027746 -0.009666 step: 0.5407(harm= 0.5407) dis= 0.01751 next Energy= -1358.090007 (dE=-0.213E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133941115986E+04 0.39841E-02 -0.25635E+00 1408 0.207E+00 0.609E-01 DAV: 2 -0.133941704838E+04 -0.58885E-02 -0.66655E-02 1696 0.320E-01 0.246E-01 DAV: 3 -0.133941669952E+04 0.34886E-03 -0.18080E-03 1632 0.615E-02 0.143E-01 DAV: 4 -0.133941663850E+04 0.61019E-04 -0.13954E-03 1568 0.526E-02 0.574E-02 DAV: 5 -0.133941663185E+04 0.66501E-05 -0.23873E-04 1472 0.238E-02 404 F= -.13580898E+04 E0= -.13580898E+04 d E =-.211153E-01 curvature: -2.36 expect dE=-0.201E+00 dE for cont linesearch -0.389E-05 trial: gam= 0.87456 g(F)= 0.849E-01 g(S)= 0.000E+00 ort = 0.106E-02 (trialstep = 0.390E+00) search vector abs. value= 0.613E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133941549433E+04 0.11442E-02 -0.10008E+01 1408 0.412E+00 0.109E+00 DAV: 2 -0.133943793925E+04 -0.22445E-01 -0.26886E-01 1632 0.652E-01 0.491E-01 DAV: 3 -0.133943662618E+04 0.13131E-02 -0.83859E-03 1760 0.132E-01 0.284E-01 DAV: 4 -0.133943621592E+04 0.41026E-03 -0.54503E-03 1600 0.101E-01 0.125E-01 DAV: 5 -0.133943615241E+04 0.63512E-04 -0.94895E-04 1824 0.484E-02 405 F= -.13581122E+04 E0= -.13581122E+04 d E =-.224036E-01 trial-energy change: -0.022404 1 .order -0.022648 -0.033464 -0.011832 step: 0.6033(harm= 0.6033) dis= 0.01806 next Energy= -1358.115716 (dE=-0.259E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133943112814E+04 0.50878E-02 -0.29826E+00 1408 0.225E+00 0.605E-01 DAV: 2 -0.133943786078E+04 -0.67326E-02 -0.80615E-02 1664 0.356E-01 0.272E-01 DAV: 3 -0.133943743993E+04 0.42085E-03 -0.24587E-03 1760 0.723E-02 0.156E-01 DAV: 4 -0.133943734748E+04 0.92446E-04 -0.14795E-03 1600 0.528E-02 0.668E-02 DAV: 5 -0.133943734630E+04 0.11847E-05 -0.27415E-04 1472 0.273E-02 406 F= -.13581150E+04 E0= -.13581150E+04 d E =-.251812E-01 curvature: -2.16 expect dE=-0.144E+00 dE for cont linesearch -0.253E-04 trial: gam= 0.88011 g(F)= 0.668E-01 g(S)= 0.000E+00 ort =-0.268E-02 (trialstep = 0.433E+00) search vector abs. value= 0.537E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133942641731E+04 0.10930E-01 -0.11792E+01 1408 0.441E+00 0.128E+00 DAV: 2 -0.133945356073E+04 -0.27143E-01 -0.31637E-01 1664 0.686E-01 0.487E-01 DAV: 3 -0.133945171026E+04 0.18505E-02 -0.88912E-03 1728 0.136E-01 0.297E-01 DAV: 4 -0.133945117871E+04 0.53156E-03 -0.81022E-03 1600 0.125E-01 0.126E-01 DAV: 5 -0.133945110159E+04 0.77116E-04 -0.12927E-03 1728 0.545E-02 0.691E-02 DAV: 6 -0.133945110027E+04 0.13231E-05 -0.49180E-04 1376 0.276E-02 407 F= -.13581317E+04 E0= -.13581317E+04 d E =-.167298E-01 trial-energy change: -0.016730 1 .order -0.016770 -0.027884 -0.005657 step: 0.5428(harm= 0.5428) dis= 0.01373 next Energy= -1358.132504 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133944963870E+04 0.14629E-02 -0.76731E-01 1472 0.113E+00 0.335E-01 DAV: 2 -0.133945142632E+04 -0.17876E-02 -0.20573E-02 1664 0.175E-01 0.122E-01 DAV: 3 -0.133945131430E+04 0.11202E-03 -0.55763E-04 1600 0.345E-02 0.746E-02 DAV: 4 -0.133945129934E+04 0.14963E-04 -0.51316E-04 1408 0.324E-02 408 F= -.13581327E+04 E0= -.13581327E+04 d E =-.176842E-01 curvature: -2.26 expect dE=-0.142E+00 dE for cont linesearch -0.263E-05 trial: gam= 0.81268 g(F)= 0.627E-01 g(S)= 0.000E+00 ort =-0.791E-03 (trialstep = 0.455E+00) search vector abs. value= 0.416E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133944595554E+04 0.53588E-02 -0.10073E+01 1408 0.405E+00 0.977E-01 DAV: 2 -0.133946967854E+04 -0.23723E-01 -0.27187E-01 1664 0.636E-01 0.448E-01 DAV: 3 -0.133946843159E+04 0.12470E-02 -0.73053E-03 1728 0.122E-01 0.272E-01 DAV: 4 -0.133946783392E+04 0.59767E-03 -0.52959E-03 1600 0.105E-01 0.119E-01 DAV: 5 -0.133946779741E+04 0.36507E-04 -0.86017E-04 1696 0.448E-02 409 F= -.13581526E+04 E0= -.13581526E+04 d E =-.198991E-01 trial-energy change: -0.019899 1 .order -0.019895 -0.028235 -0.011555 step: 0.7697(harm= 0.7697) dis= 0.01626 next Energy= -1358.156596 (dE=-0.239E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133945801891E+04 0.98150E-02 -0.48118E+00 1408 0.280E+00 0.685E-01 DAV: 2 -0.133946940001E+04 -0.11381E-01 -0.13063E-01 1664 0.441E-01 0.313E-01 DAV: 3 -0.133946878437E+04 0.61564E-03 -0.34678E-03 1728 0.859E-02 0.190E-01 DAV: 4 -0.133946852025E+04 0.26412E-03 -0.26908E-03 1600 0.753E-02 0.835E-02 DAV: 5 -0.133946850811E+04 0.12142E-04 -0.44388E-04 1600 0.329E-02 410 F= -.13581557E+04 E0= -.13581557E+04 d E =-.229699E-01 curvature: -2.58 expect dE=-0.240E+00 dE for cont linesearch -0.538E-04 trial: gam= 1.60019 g(F)= 0.929E-01 g(S)= 0.000E+00 ort =-0.295E-02 (trialstep = 0.187E+00) search vector abs. value= 0.115E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133946890958E+04 -0.38933E-03 -0.48286E+00 1408 0.280E+00 0.687E-01 DAV: 2 -0.133948047686E+04 -0.11567E-01 -0.12876E-01 1632 0.434E-01 0.298E-01 DAV: 3 -0.133947993961E+04 0.53725E-03 -0.31716E-03 1728 0.802E-02 0.187E-01 DAV: 4 -0.133947973070E+04 0.20891E-03 -0.29280E-03 1600 0.779E-02 0.814E-02 DAV: 5 -0.133947972160E+04 0.91000E-05 -0.48406E-04 1664 0.326E-02 411 F= -.13581695E+04 E0= -.13581695E+04 d E =-.138355E-01 trial-energy change: -0.013835 1 .order -0.013949 -0.016536 -0.011363 step: 0.5993(harm= 0.5993) dis= 0.01955 next Energy= -1358.182095 (dE=-0.264E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133943405172E+04 0.45679E-01 -0.23323E+01 1408 0.616E+00 0.151E+00 DAV: 2 -0.133948982581E+04 -0.55774E-01 -0.61982E-01 1600 0.953E-01 0.653E-01 DAV: 3 -0.133948719643E+04 0.26294E-02 -0.15136E-02 1728 0.175E-01 0.408E-01 DAV: 4 -0.133948602405E+04 0.11724E-02 -0.13645E-02 1600 0.169E-01 0.177E-01 DAV: 5 -0.133948593157E+04 0.92477E-04 -0.22662E-03 1696 0.699E-02 0.105E-01 DAV: 6 -0.133948591610E+04 0.15471E-04 -0.90823E-04 1408 0.387E-02 412 F= -.13581814E+04 E0= -.13581814E+04 d E =-.257597E-01 curvature: -3.90 expect dE=-0.325E+00 dE for cont linesearch -0.233E-03 trial: gam= 0.72120 g(F)= 0.831E-01 g(S)= 0.000E+00 ort =-0.828E-02 (trialstep = 0.270E+00) search vector abs. value= 0.669E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133948565947E+04 0.27211E-03 -0.60769E+00 1408 0.318E+00 0.825E-01 DAV: 2 -0.133950003523E+04 -0.14376E-01 -0.16294E-01 1600 0.496E-01 0.348E-01 DAV: 3 -0.133949927503E+04 0.76021E-03 -0.42582E-03 1728 0.944E-02 0.213E-01 DAV: 4 -0.133949900593E+04 0.26909E-03 -0.34926E-03 1568 0.854E-02 0.926E-02 DAV: 5 -0.133949901291E+04 -0.69759E-05 -0.57261E-04 1696 0.353E-02 413 F= -.13581980E+04 E0= -.13581980E+04 d E =-.165300E-01 trial-energy change: -0.016530 1 .order -0.015908 -0.020824 -0.010991 step: 0.4539(harm= 0.5715) dis= 0.01012 next Energy= -1358.201904 (dE=-0.205E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133949509244E+04 0.39135E-02 -0.28129E+00 1408 0.216E+00 0.568E-01 DAV: 2 -0.133950179947E+04 -0.67070E-02 -0.76308E-02 1632 0.339E-01 0.243E-01 DAV: 3 -0.133950142647E+04 0.37300E-03 -0.19988E-03 1696 0.664E-02 0.148E-01 DAV: 4 -0.133950132486E+04 0.10161E-03 -0.18456E-03 1600 0.613E-02 0.663E-02 DAV: 5 -0.133950132406E+04 0.79471E-06 -0.28937E-04 1472 0.256E-02 414 F= -.13582026E+04 E0= -.13582026E+04 d E =-.211607E-01 curvature: -2.10 expect dE=-0.112E+00 dE for cont linesearch -0.369E-03 ZBRENT: extrapolating opt : 0.5206 next Energy= -1358.202950 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133950001572E+04 0.13091E-02 -0.36853E-01 1472 0.782E-01 0.208E-01 DAV: 2 -0.133950092697E+04 -0.91126E-03 -0.10240E-02 1664 0.124E-01 0.901E-02 DAV: 3 -0.133950087603E+04 0.50948E-04 -0.25860E-04 1408 0.253E-02 415 F= -.13582030E+04 E0= -.13582030E+04 d E =-.215485E-01 curvature: -2.06 expect dE=-0.137E+00 dE for cont linesearch -0.170E-05 trial: gam= 0.77714 g(F)= 0.667E-01 g(S)= 0.000E+00 ort = 0.744E-03 (trialstep = 0.320E+00) search vector abs. value= 0.472E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133950073540E+04 0.19157E-03 -0.59113E+00 1408 0.315E+00 0.845E-01 DAV: 2 -0.133951429727E+04 -0.13562E-01 -0.16074E-01 1664 0.497E-01 0.420E-01 DAV: 3 -0.133951346611E+04 0.83116E-03 -0.46656E-03 1728 0.983E-02 0.249E-01 DAV: 4 -0.133951315757E+04 0.30854E-03 -0.36728E-03 1600 0.850E-02 0.103E-01 DAV: 5 -0.133951311023E+04 0.47342E-04 -0.58834E-04 1696 0.385E-02 416 F= -.13582191E+04 E0= -.13582191E+04 d E =-.161045E-01 trial-energy change: -0.016104 1 .order -0.016128 -0.021521 -0.010735 step: 0.6385(harm= 0.6385) dis= 0.01194 next Energy= -1358.224447 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133950154786E+04 0.11610E-01 -0.58642E+00 1408 0.314E+00 0.849E-01 DAV: 2 -0.133951543099E+04 -0.13883E-01 -0.16340E-01 1760 0.498E-01 0.421E-01 DAV: 3 -0.133951447207E+04 0.95892E-03 -0.45104E-03 1760 0.989E-02 0.246E-01 DAV: 4 -0.133951418385E+04 0.28822E-03 -0.37496E-03 1600 0.835E-02 0.106E-01 DAV: 5 -0.133951412896E+04 0.54894E-04 -0.61714E-04 1728 0.400E-02 417 F= -.13582239E+04 E0= -.13582239E+04 d E =-.209553E-01 curvature: -2.24 expect dE=-0.155E+00 dE for cont linesearch -0.686E-05 trial: gam= 1.13352 g(F)= 0.694E-01 g(S)= 0.000E+00 ort =-0.120E-02 (trialstep = 0.269E+00) search vector abs. value= 0.673E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133951078466E+04 0.33992E-02 -0.63650E+00 1408 0.325E+00 0.736E-01 DAV: 2 -0.133952515401E+04 -0.14369E-01 -0.16619E-01 1664 0.495E-01 0.332E-01 DAV: 3 -0.133952443380E+04 0.72021E-03 -0.45619E-03 1696 0.942E-02 0.213E-01 DAV: 4 -0.133952408022E+04 0.35358E-03 -0.39120E-03 1600 0.875E-02 0.989E-02 DAV: 5 -0.133952406276E+04 0.17458E-04 -0.58777E-04 1632 0.361E-02 418 F= -.13582375E+04 E0= -.13582375E+04 d E =-.135481E-01 trial-energy change: -0.013548 1 .order -0.014074 -0.018300 -0.009848 step: 0.5826(harm= 0.5826) dis= 0.01187 next Energy= -1358.243743 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133950763650E+04 0.16444E-01 -0.86497E+00 1408 0.379E+00 0.862E-01 DAV: 2 -0.133952723084E+04 -0.19594E-01 -0.22737E-01 1664 0.579E-01 0.391E-01 DAV: 3 -0.133952622818E+04 0.10027E-02 -0.62861E-03 1696 0.111E-01 0.252E-01 DAV: 4 -0.133952572190E+04 0.50628E-03 -0.54928E-03 1600 0.104E-01 0.117E-01 DAV: 5 -0.133952568387E+04 0.38028E-04 -0.82151E-04 1632 0.425E-02 419 F= -.13582432E+04 E0= -.13582432E+04 d E =-.193093E-01 curvature: -2.88 expect dE=-0.140E+00 dE for cont linesearch -0.273E-05 trial: gam= 0.52555 g(F)= 0.486E-01 g(S)= 0.000E+00 ort = 0.798E-03 (trialstep = 0.332E+00) search vector abs. value= 0.235E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133952541263E+04 0.30927E-03 -0.38201E+00 1408 0.255E+00 0.701E-01 DAV: 2 -0.133953389225E+04 -0.84796E-02 -0.10153E-01 1632 0.401E-01 0.343E-01 DAV: 3 -0.133953333885E+04 0.55340E-03 -0.30766E-03 1728 0.827E-02 0.202E-01 DAV: 4 -0.133953319012E+04 0.14873E-03 -0.21889E-03 1600 0.670E-02 0.753E-02 DAV: 5 -0.133953317752E+04 0.12599E-04 -0.38317E-04 1568 0.302E-02 420 F= -.13582543E+04 E0= -.13582543E+04 d E =-.110525E-01 trial-energy change: -0.011053 1 .order -0.011036 -0.016272 -0.005799 step: 0.5154(harm= 0.5154) dis= 0.00660 next Energy= -1358.255882 (dE=-0.126E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953032603E+04 0.28641E-02 -0.11711E+00 1472 0.141E+00 0.391E-01 DAV: 2 -0.133953296081E+04 -0.26348E-02 -0.31129E-02 1632 0.222E-01 0.191E-01 DAV: 3 -0.133953279577E+04 0.16504E-03 -0.90949E-04 1728 0.452E-02 0.112E-01 DAV: 4 -0.133953276008E+04 0.35693E-04 -0.65649E-04 1504 0.368E-02 421 F= -.13582558E+04 E0= -.13582558E+04 d E =-.125903E-01 curvature: -1.24 expect dE=-0.532E-01 dE for cont linesearch -0.858E-04 trial: gam= 0.97961 g(F)= 0.431E-01 g(S)= 0.000E+00 ort =-0.404E-02 (trialstep = 0.332E+00) search vector abs. value= 0.261E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953092664E+04 0.18691E-02 -0.42551E+00 1408 0.266E+00 0.722E-01 DAV: 2 -0.133954024252E+04 -0.93159E-02 -0.10668E-01 1632 0.401E-01 0.280E-01 DAV: 3 -0.133953972686E+04 0.51566E-03 -0.28936E-03 1696 0.752E-02 0.168E-01 DAV: 4 -0.133953954680E+04 0.18007E-03 -0.22551E-03 1600 0.670E-02 0.682E-02 DAV: 5 -0.133953953369E+04 0.13103E-04 -0.36433E-04 1504 0.274E-02 422 F= -.13582665E+04 E0= -.13582665E+04 d E =-.106707E-01 trial-energy change: -0.010671 1 .order -0.010220 -0.012994 -0.007445 step: 0.5742(harm= 0.7781) dis= 0.00630 next Energy= -1358.269386 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953589044E+04 0.36564E-02 -0.22467E+00 1408 0.193E+00 0.530E-01 DAV: 2 -0.133954088181E+04 -0.49914E-02 -0.56620E-02 1600 0.291E-01 0.200E-01 DAV: 3 -0.133954060401E+04 0.27780E-03 -0.14820E-03 1728 0.548E-02 0.120E-01 DAV: 4 -0.133954051663E+04 0.87377E-04 -0.12319E-03 1536 0.494E-02 0.502E-02 DAV: 5 -0.133954050693E+04 0.97023E-05 -0.19935E-04 1440 0.205E-02 423 F= -.13582703E+04 E0= -.13582703E+04 d E =-.144618E-01 curvature: -2.05 expect dE=-0.866E-01 dE for cont linesearch -0.662E-03 ZBRENT: increasing intervall opt : 1.0580 next Energy= -1358.268331 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133951460499E+04 0.25912E-01 -0.90002E+00 1408 0.387E+00 0.105E+00 DAV: 2 -0.133953438175E+04 -0.19777E-01 -0.22424E-01 1632 0.581E-01 0.400E-01 DAV: 3 -0.133953327205E+04 0.11097E-02 -0.59423E-03 1696 0.108E-01 0.239E-01 DAV: 4 -0.133953285830E+04 0.41375E-03 -0.45705E-03 1568 0.960E-02 0.963E-02 DAV: 5 -0.133953282864E+04 0.29666E-04 -0.77454E-04 1728 0.392E-02 424 F= -.13582682E+04 E0= -.13582682E+04 d E =-.123661E-01 curvature: 6.08 expect dE= 0.760E+00 dE for cont linesearch 0.646E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7461 next Energy= -1358.271082 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953169297E+04 0.11653E-02 -0.37498E+00 1408 0.250E+00 0.655E-01 DAV: 2 -0.133953980646E+04 -0.81135E-02 -0.92160E-02 1632 0.373E-01 0.261E-01 DAV: 3 -0.133953936939E+04 0.43707E-03 -0.25354E-03 1728 0.681E-02 0.160E-01 DAV: 4 -0.133953920351E+04 0.16589E-03 -0.17219E-03 1600 0.596E-02 0.611E-02 DAV: 5 -0.133953921150E+04 -0.79903E-05 -0.28541E-04 1472 0.241E-02 425 F= -.13582710E+04 E0= -.13582710E+04 d E =-.151586E-01 curvature: -0.74 expect dE=-0.467E-01 dE for cont linesearch -0.174E-05 trial: gam= 1.31372 g(F)= 0.628E-01 g(S)= 0.000E+00 ort =-0.781E-03 (trialstep = 0.212E+00) search vector abs. value= 0.511E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133954124099E+04 -0.20375E-02 -0.31616E+00 1440 0.228E+00 0.454E-01 DAV: 2 -0.133954783265E+04 -0.65917E-02 -0.76201E-02 1632 0.339E-01 0.251E-01 DAV: 3 -0.133954749381E+04 0.33884E-03 -0.22097E-03 1760 0.630E-02 0.159E-01 DAV: 4 -0.133954728088E+04 0.21292E-03 -0.15662E-03 1632 0.567E-02 0.650E-02 DAV: 5 -0.133954727541E+04 0.54704E-05 -0.27328E-04 1504 0.241E-02 426 F= -.13582816E+04 E0= -.13582816E+04 d E =-.106067E-01 trial-energy change: -0.010607 1 .order -0.010662 -0.013096 -0.008227 step: 0.5699(harm= 0.5699) dis= 0.00945 next Energy= -1358.288602 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953180473E+04 0.15476E-01 -0.90085E+00 1408 0.385E+00 0.780E-01 DAV: 2 -0.133955096686E+04 -0.19162E-01 -0.22196E-01 1600 0.578E-01 0.420E-01 DAV: 3 -0.133954999669E+04 0.97017E-03 -0.63678E-03 1728 0.109E-01 0.267E-01 DAV: 4 -0.133954943058E+04 0.56612E-03 -0.48930E-03 1600 0.988E-02 0.112E-01 DAV: 5 -0.133954940204E+04 0.28535E-04 -0.82922E-04 1696 0.416E-02 427 F= -.13582879E+04 E0= -.13582879E+04 d E =-.169534E-01 curvature: -2.36 expect dE=-0.101E+00 dE for cont linesearch -0.247E-04 trial: gam= 0.77230 g(F)= 0.429E-01 g(S)= 0.000E+00 ort =-0.231E-02 (trialstep = 0.283E+00) search vector abs. value= 0.344E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133954749658E+04 0.19340E-02 -0.36878E+00 1408 0.244E+00 0.580E-01 DAV: 2 -0.133955592985E+04 -0.84333E-02 -0.97869E-02 1632 0.379E-01 0.323E-01 DAV: 3 -0.133955550272E+04 0.42712E-03 -0.27357E-03 1696 0.733E-02 0.197E-01 DAV: 4 -0.133955536028E+04 0.14244E-03 -0.25290E-03 1632 0.689E-02 0.797E-02 DAV: 5 -0.133955533070E+04 0.29577E-04 -0.40343E-04 1632 0.294E-02 428 F= -.13582968E+04 E0= -.13582968E+04 d E =-.882281E-02 trial-energy change: -0.008823 1 .order -0.008840 -0.011651 -0.006029 step: 0.5876(harm= 0.5876) dis= 0.00787 next Energy= -1358.300017 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133954614311E+04 0.92172E-02 -0.42400E+00 1408 0.262E+00 0.616E-01 DAV: 2 -0.133955579650E+04 -0.96534E-02 -0.11148E-01 1632 0.405E-01 0.345E-01 DAV: 3 -0.133955530252E+04 0.49398E-03 -0.30928E-03 1728 0.774E-02 0.211E-01 DAV: 4 -0.133955511789E+04 0.18463E-03 -0.28066E-03 1632 0.731E-02 0.843E-02 DAV: 5 -0.133955508593E+04 0.31968E-04 -0.45133E-04 1632 0.313E-02 429 F= -.13582996E+04 E0= -.13582996E+04 d E =-.116401E-01 curvature: -2.46 expect dE=-0.128E+00 dE for cont linesearch -0.266E-04 trial: gam= 1.15988 g(F)= 0.521E-01 g(S)= 0.000E+00 ort =-0.193E-02 (trialstep = 0.232E+00) search vector abs. value= 0.511E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133955349590E+04 0.16220E-02 -0.37883E+00 1408 0.246E+00 0.542E-01 DAV: 2 -0.133956186192E+04 -0.83660E-02 -0.96082E-02 1664 0.371E-01 0.244E-01 DAV: 3 -0.133956144612E+04 0.41580E-03 -0.26781E-03 1664 0.712E-02 0.153E-01 DAV: 4 -0.133956127656E+04 0.16956E-03 -0.22460E-03 1568 0.648E-02 0.718E-02 DAV: 5 -0.133956125997E+04 0.16596E-04 -0.33983E-04 1536 0.267E-02 430 F= -.13583089E+04 E0= -.13583089E+04 d E =-.929941E-02 trial-energy change: -0.009299 1 .order -0.009578 -0.011580 -0.007577 step: 0.6713(harm= 0.6713) dis= 0.01348 next Energy= -1358.316333 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953531715E+04 0.25959E-01 -0.13595E+01 1408 0.467E+00 0.103E+00 DAV: 2 -0.133956520537E+04 -0.29888E-01 -0.34231E-01 1664 0.701E-01 0.465E-01 DAV: 3 -0.133956360028E+04 0.16051E-02 -0.92661E-03 1760 0.131E-01 0.290E-01 DAV: 4 -0.133956295566E+04 0.64462E-03 -0.77213E-03 1600 0.120E-01 0.132E-01 DAV: 5 -0.133956288848E+04 0.67185E-04 -0.12364E-03 1792 0.506E-02 0.683E-02 DAV: 6 -0.133956288550E+04 0.29821E-05 -0.42042E-04 1440 0.258E-02 431 F= -.13583163E+04 E0= -.13583163E+04 d E =-.167148E-01 curvature: -3.43 expect dE=-0.166E+00 dE for cont linesearch -0.103E-04 trial: gam= 0.83116 g(F)= 0.482E-01 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.320E+00) search vector abs. value= 0.399E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133955939039E+04 0.34981E-02 -0.56194E+00 1408 0.302E+00 0.756E-01 DAV: 2 -0.133957169276E+04 -0.12302E-01 -0.14122E-01 1600 0.459E-01 0.384E-01 DAV: 3 -0.133957098216E+04 0.71060E-03 -0.41962E-03 1760 0.895E-02 0.240E-01 DAV: 4 -0.133957070757E+04 0.27459E-03 -0.37667E-03 1632 0.864E-02 0.883E-02 DAV: 5 -0.133957066270E+04 0.44867E-04 -0.67355E-04 1728 0.373E-02 432 F= -.13583267E+04 E0= -.13583267E+04 d E =-.104076E-01 trial-energy change: -0.010408 1 .order -0.010244 -0.015085 -0.005403 step: 0.4984(harm= 0.4984) dis= 0.00961 next Energy= -1358.328049 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133956689779E+04 0.38098E-02 -0.17420E+00 1408 0.168E+00 0.428E-01 DAV: 2 -0.133957078935E+04 -0.38916E-02 -0.44935E-02 1664 0.258E-01 0.218E-01 DAV: 3 -0.133957054594E+04 0.24341E-03 -0.13055E-03 1728 0.512E-02 0.136E-01 DAV: 4 -0.133957047489E+04 0.71049E-04 -0.13403E-03 1568 0.504E-02 0.531E-02 DAV: 5 -0.133957045357E+04 0.21322E-04 -0.23589E-04 1472 0.227E-02 433 F= -.13583279E+04 E0= -.13583279E+04 d E =-.116338E-01 curvature: -2.11 expect dE=-0.619E-01 dE for cont linesearch -0.216E-04 trial: gam= 0.70391 g(F)= 0.294E-01 g(S)= 0.000E+00 ort =-0.202E-02 (trialstep = 0.356E+00) search vector abs. value= 0.224E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133956799429E+04 0.24806E-02 -0.34842E+00 1408 0.235E+00 0.628E-01 DAV: 2 -0.133957578323E+04 -0.77889E-02 -0.89387E-02 1632 0.361E-01 0.276E-01 DAV: 3 -0.133957534922E+04 0.43402E-03 -0.26921E-03 1696 0.731E-02 0.161E-01 DAV: 4 -0.133957520763E+04 0.14159E-03 -0.21604E-03 1632 0.639E-02 0.665E-02 DAV: 5 -0.133957518232E+04 0.25304E-04 -0.34528E-04 1504 0.269E-02 434 F= -.13583347E+04 E0= -.13583347E+04 d E =-.678368E-02 trial-energy change: -0.006784 1 .order -0.006914 -0.009931 -0.003898 step: 0.5853(harm= 0.5853) dis= 0.00832 next Energy= -1358.336105 (dE=-0.817E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133957199785E+04 0.32098E-02 -0.14528E+00 1408 0.152E+00 0.411E-01 DAV: 2 -0.133957527603E+04 -0.32782E-02 -0.37656E-02 1632 0.234E-01 0.181E-01 DAV: 3 -0.133957508384E+04 0.19219E-03 -0.11281E-03 1632 0.483E-02 0.106E-01 DAV: 4 -0.133957502851E+04 0.55331E-04 -0.97680E-04 1504 0.429E-02 435 F= -.13583359E+04 E0= -.13583359E+04 d E =-.792826E-02 curvature: -2.35 expect dE=-0.939E-01 dE for cont linesearch -0.115E-03 trial: gam= 1.28595 g(F)= 0.400E-01 g(S)= 0.000E+00 ort =-0.331E-02 (trialstep = 0.224E+00) search vector abs. value= 0.402E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133957567560E+04 -0.59176E-03 -0.24029E+00 1408 0.195E+00 0.399E-01 DAV: 2 -0.133958084109E+04 -0.51655E-02 -0.60868E-02 1600 0.299E-01 0.220E-01 DAV: 3 -0.133958059289E+04 0.24821E-03 -0.17562E-03 1728 0.576E-02 0.136E-01 DAV: 4 -0.133958050480E+04 0.88084E-04 -0.13743E-03 1568 0.493E-02 0.616E-02 DAV: 5 -0.133958049761E+04 0.71924E-05 -0.20611E-04 1472 0.215E-02 436 F= -.13583432E+04 E0= -.13583432E+04 d E =-.733817E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007338 1 .order -0.007027 -0.007997 -0.006056 step: 0.8953(harm= 0.9221) dis= 0.01537 next Energy= -1358.352334 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133953814379E+04 0.42361E-01 -0.21544E+01 1408 0.585E+00 0.117E+00 DAV: 2 -0.133958436182E+04 -0.46218E-01 -0.53221E-01 1632 0.885E-01 0.648E-01 DAV: 3 -0.133958239314E+04 0.19687E-02 -0.15090E-02 1728 0.166E-01 0.407E-01 DAV: 4 -0.133958142440E+04 0.96874E-03 -0.11078E-02 1600 0.143E-01 0.176E-01 DAV: 5 -0.133958134515E+04 0.79253E-04 -0.17761E-03 1760 0.613E-02 0.881E-02 DAV: 6 -0.133958137795E+04 -0.32800E-04 -0.60587E-04 1504 0.324E-02 437 F= -.13583494E+04 E0= -.13583494E+04 d E =-.135803E-01 curvature: -5.18 expect dE=-0.352E+00 dE for cont linesearch -0.154E-02 ZBRENT: interpolating opt : 0.7022 next Energy= -1358.350494 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133958019213E+04 0.11530E-02 -0.17696E+00 1408 0.167E+00 0.336E-01 DAV: 2 -0.133958394162E+04 -0.37495E-02 -0.43287E-02 1632 0.253E-01 0.188E-01 DAV: 3 -0.133958378475E+04 0.15687E-03 -0.12697E-03 1696 0.482E-02 0.115E-01 DAV: 4 -0.133958373113E+04 0.53625E-04 -0.89441E-04 1536 0.404E-02 438 F= -.13583503E+04 E0= -.13583503E+04 d E =-.144306E-01 curvature: -3.56 expect dE=-0.155E+00 dE for cont linesearch -0.213E-03 trial: gam= 0.94036 g(F)= 0.437E-01 g(S)= 0.000E+00 ort = 0.491E-02 (trialstep = 0.315E+00) search vector abs. value= 0.409E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133957976668E+04 0.40181E-02 -0.54533E+00 1408 0.297E+00 0.721E-01 DAV: 2 -0.133959164338E+04 -0.11877E-01 -0.13290E-01 1600 0.448E-01 0.324E-01 DAV: 3 -0.133959091319E+04 0.73019E-03 -0.33880E-03 1728 0.820E-02 0.190E-01 DAV: 4 -0.133959065295E+04 0.26025E-03 -0.25778E-03 1600 0.745E-02 0.711E-02 DAV: 5 -0.133959064717E+04 0.57751E-05 -0.47847E-04 1664 0.317E-02 439 F= -.13583597E+04 E0= -.13583597E+04 d E =-.938833E-02 trial-energy change: -0.009388 1 .order -0.010305 -0.015191 -0.005420 step: 0.4890(harm= 0.4890) dis= 0.00958 next Energy= -1358.362099 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133958745007E+04 0.32029E-02 -0.16759E+00 1408 0.165E+00 0.413E-01 DAV: 2 -0.133959114086E+04 -0.36908E-02 -0.41779E-02 1600 0.251E-01 0.185E-01 DAV: 3 -0.133959090900E+04 0.23186E-03 -0.10882E-03 1696 0.486E-02 0.107E-01 DAV: 4 -0.133959084716E+04 0.61834E-04 -0.92861E-04 1536 0.449E-02 440 F= -.13583612E+04 E0= -.13583612E+04 d E =-.109207E-01 curvature: -2.07 expect dE=-0.777E-01 dE for cont linesearch -0.460E-04 trial: gam= 0.99003 g(F)= 0.376E-01 g(S)= 0.000E+00 ort =-0.301E-02 (trialstep = 0.330E+00) search vector abs. value= 0.432E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133958856648E+04 0.23425E-02 -0.58500E+00 1408 0.305E+00 0.586E-01 DAV: 2 -0.133960083409E+04 -0.12268E-01 -0.14035E-01 1568 0.458E-01 0.319E-01 DAV: 3 -0.133960031890E+04 0.51519E-03 -0.37136E-03 1728 0.836E-02 0.205E-01 DAV: 4 -0.133960007408E+04 0.24481E-03 -0.27971E-03 1600 0.773E-02 0.835E-02 DAV: 5 -0.133960008199E+04 -0.79003E-05 -0.49478E-04 1664 0.325E-02 441 F= -.13583708E+04 E0= -.13583708E+04 d E =-.963739E-02 trial-energy change: -0.009637 1 .order -0.009188 -0.011434 -0.006942 step: 0.5792(harm= 0.8410) dis= 0.01093 next Energy= -1358.373654 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133959701931E+04 0.30548E-02 -0.33045E+00 1408 0.230E+00 0.441E-01 DAV: 2 -0.133960403855E+04 -0.70192E-02 -0.79455E-02 1568 0.344E-01 0.236E-01 DAV: 3 -0.133960375647E+04 0.28208E-03 -0.20197E-03 1728 0.623E-02 0.151E-01 DAV: 4 -0.133960363910E+04 0.11737E-03 -0.15840E-03 1568 0.582E-02 0.617E-02 DAV: 5 -0.133960364509E+04 -0.59962E-05 -0.27541E-04 1568 0.246E-02 442 F= -.13583746E+04 E0= -.13583746E+04 d E =-.134322E-01 curvature: -3.87 expect dE=-0.147E+00 dE for cont linesearch -0.622E-03 ZBRENT: increasing intervall opt : 1.0767 next Energy= -1358.372479 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133957456465E+04 0.29074E-01 -0.13235E+01 1408 0.460E+00 0.873E-01 DAV: 2 -0.133960244946E+04 -0.27885E-01 -0.31530E-01 1568 0.687E-01 0.473E-01 DAV: 3 -0.133960129022E+04 0.11592E-02 -0.81012E-03 1760 0.123E-01 0.304E-01 DAV: 4 -0.133960070401E+04 0.58621E-03 -0.60876E-03 1600 0.114E-01 0.121E-01 DAV: 5 -0.133960070897E+04 -0.49580E-05 -0.10878E-03 1696 0.480E-02 0.661E-02 DAV: 6 -0.133960072017E+04 -0.11199E-04 -0.39542E-04 1440 0.255E-02 443 F= -.13583720E+04 E0= -.13583720E+04 d E =-.107865E-01 curvature: 13.48 expect dE= 0.150E+01 dE for cont linesearch 0.112E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7313 next Energy= -1358.375277 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133959153010E+04 0.91789E-02 -0.63674E+00 1408 0.319E+00 0.602E-01 DAV: 2 -0.133960484523E+04 -0.13315E-01 -0.15100E-01 1632 0.477E-01 0.331E-01 DAV: 3 -0.133960426434E+04 0.58089E-03 -0.39380E-03 1728 0.853E-02 0.210E-01 DAV: 4 -0.133960399015E+04 0.27419E-03 -0.28999E-03 1600 0.781E-02 0.836E-02 DAV: 5 -0.133960399958E+04 -0.94256E-05 -0.50006E-04 1696 0.325E-02 444 F= -.13583751E+04 E0= -.13583751E+04 d E =-.138981E-01 curvature: -0.76 expect dE=-0.423E-01 dE for cont linesearch -0.462E-05 trial: gam= 1.19958 g(F)= 0.554E-01 g(S)= 0.000E+00 ort =-0.162E-02 (trialstep = 0.263E+00) search vector abs. value= 0.673E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133960646175E+04 -0.24716E-02 -0.50775E+00 1440 0.284E+00 0.660E-01 DAV: 2 -0.133961745842E+04 -0.10997E-01 -0.12441E-01 1632 0.432E-01 0.306E-01 DAV: 3 -0.133961698132E+04 0.47710E-03 -0.34322E-03 1696 0.790E-02 0.184E-01 DAV: 4 -0.133961678548E+04 0.19584E-03 -0.19532E-03 1600 0.630E-02 0.708E-02 DAV: 5 -0.133961677986E+04 0.56241E-05 -0.31127E-04 1600 0.271E-02 445 F= -.13583857E+04 E0= -.13583857E+04 d E =-.106308E-01 trial-energy change: -0.010631 1 .order -0.010680 -0.014082 -0.007277 step: 0.5452(harm= 0.5452) dis= 0.01310 next Energy= -1358.389680 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133961106512E+04 0.57204E-02 -0.57894E+00 1408 0.303E+00 0.717E-01 DAV: 2 -0.133962382980E+04 -0.12765E-01 -0.14450E-01 1600 0.464E-01 0.326E-01 DAV: 3 -0.133962330080E+04 0.52899E-03 -0.38999E-03 1728 0.866E-02 0.196E-01 DAV: 4 -0.133962312586E+04 0.17495E-03 -0.24421E-03 1600 0.695E-02 0.781E-02 DAV: 5 -0.133962311786E+04 0.80006E-05 -0.38829E-04 1632 0.303E-02 446 F= -.13583897E+04 E0= -.13583897E+04 d E =-.145584E-01 curvature: -3.43 expect dE=-0.156E+00 dE for cont linesearch -0.747E-06 trial: gam= 0.86320 g(F)= 0.453E-01 g(S)= 0.000E+00 ort = 0.383E-03 (trialstep = 0.320E+00) search vector abs. value= 0.548E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133962171412E+04 0.14117E-02 -0.65621E+00 1408 0.327E+00 0.823E-01 DAV: 2 -0.133963595207E+04 -0.14238E-01 -0.15904E-01 1632 0.490E-01 0.345E-01 DAV: 3 -0.133963520724E+04 0.74483E-03 -0.41751E-03 1728 0.902E-02 0.212E-01 DAV: 4 -0.133963501490E+04 0.19234E-03 -0.36027E-03 1600 0.867E-02 0.771E-02 DAV: 5 -0.133963500735E+04 0.75467E-05 -0.62312E-04 1696 0.354E-02 447 F= -.13583992E+04 E0= -.13583992E+04 d E =-.954220E-02 trial-energy change: -0.009542 1 .order -0.009934 -0.014593 -0.005275 step: 0.5009(harm= 0.5009) dis= 0.01226 next Energy= -1358.401095 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133963369545E+04 0.13194E-02 -0.21057E+00 1408 0.185E+00 0.475E-01 DAV: 2 -0.133963834017E+04 -0.46447E-02 -0.52007E-02 1600 0.280E-01 0.199E-01 DAV: 3 -0.133963810210E+04 0.23807E-03 -0.13623E-03 1728 0.526E-02 0.122E-01 DAV: 4 -0.133963806130E+04 0.40795E-04 -0.12475E-03 1600 0.517E-02 0.457E-02 DAV: 5 -0.133963806010E+04 0.12040E-05 -0.21433E-04 1472 0.214E-02 448 F= -.13584009E+04 E0= -.13584009E+04 d E =-.112202E-01 curvature: -3.01 expect dE=-0.109E+00 dE for cont linesearch -0.188E-04 trial: gam= 0.79435 g(F)= 0.361E-01 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.356E+00) search vector abs. value= 0.385E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133963766881E+04 0.39249E-03 -0.58008E+00 1408 0.307E+00 0.727E-01 DAV: 2 -0.133965037776E+04 -0.12709E-01 -0.14415E-01 1600 0.469E-01 0.316E-01 DAV: 3 -0.133964977524E+04 0.60252E-03 -0.38442E-03 1696 0.870E-02 0.194E-01 DAV: 4 -0.133964957232E+04 0.20292E-03 -0.26618E-03 1600 0.739E-02 0.798E-02 DAV: 5 -0.133964956960E+04 0.27160E-05 -0.48099E-04 1664 0.328E-02 449 F= -.13584111E+04 E0= -.13584111E+04 d E =-.102038E-01 trial-energy change: -0.010204 1 .order -0.010178 -0.013376 -0.006980 step: 0.7446(harm= 0.7446) dis= 0.01410 next Energy= -1358.414876 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133963969779E+04 0.98745E-02 -0.69013E+00 1408 0.336E+00 0.795E-01 DAV: 2 -0.133965481829E+04 -0.15121E-01 -0.17121E-01 1600 0.512E-01 0.345E-01 DAV: 3 -0.133965410712E+04 0.71117E-03 -0.45315E-03 1696 0.947E-02 0.211E-01 DAV: 4 -0.133965387143E+04 0.23569E-03 -0.31451E-03 1600 0.809E-02 0.866E-02 DAV: 5 -0.133965386778E+04 0.36538E-05 -0.58120E-04 1696 0.363E-02 450 F= -.13584139E+04 E0= -.13584139E+04 d E =-.129965E-01 curvature: -3.81 expect dE=-0.244E+00 dE for cont linesearch -0.104E-03 trial: gam= 1.93228 g(F)= 0.641E-01 g(S)= 0.000E+00 ort =-0.325E-02 (trialstep = 0.112E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133965615691E+04 -0.22855E-02 -0.21563E+00 1408 0.185E+00 0.379E-01 DAV: 2 -0.133966084453E+04 -0.46876E-02 -0.52997E-02 1568 0.280E-01 0.187E-01 DAV: 3 -0.133966067245E+04 0.17208E-03 -0.13462E-03 1696 0.504E-02 0.119E-01 DAV: 4 -0.133966062560E+04 0.46851E-04 -0.10455E-03 1536 0.455E-02 0.518E-02 DAV: 5 -0.133966063490E+04 -0.93000E-05 -0.17197E-04 1376 0.204E-02 451 F= -.13584197E+04 E0= -.13584197E+04 d E =-.585021E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005850 1 .order -0.005795 -0.006483 -0.005107 step: 0.4486(harm= 0.5286) dis= 0.01592 next Energy= -1358.429162 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133963185732E+04 0.28768E-01 -0.19436E+01 1408 0.557E+00 0.112E+00 DAV: 2 -0.133967374814E+04 -0.41891E-01 -0.47511E-01 1568 0.841E-01 0.571E-01 DAV: 3 -0.133967206930E+04 0.16788E-02 -0.12237E-02 1696 0.149E-01 0.365E-01 DAV: 4 -0.133967127355E+04 0.79575E-03 -0.90694E-03 1600 0.133E-01 0.155E-01 DAV: 5 -0.133967125468E+04 0.18866E-04 -0.15476E-03 1728 0.576E-02 0.740E-02 DAV: 6 -0.133967129926E+04 -0.44575E-04 -0.46649E-04 1472 0.281E-02 452 F= -.13584275E+04 E0= -.13584275E+04 d E =-.136206E-01 curvature: -6.55 expect dE=-0.390E+00 dE for cont linesearch -0.939E-07 trial: gam= 0.40491 g(F)= 0.596E-01 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.179E+00) search vector abs. value= 0.304E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133967825890E+04 -0.70042E-02 -0.10817E+00 1408 0.134E+00 0.445E-01 DAV: 2 -0.133968072666E+04 -0.24678E-02 -0.28688E-02 1600 0.211E-01 0.175E-01 DAV: 3 -0.133968056911E+04 0.15755E-03 -0.92341E-04 1728 0.450E-02 0.101E-01 DAV: 4 -0.133968055623E+04 0.12878E-04 -0.54294E-04 1504 0.360E-02 453 F= -.13584362E+04 E0= -.13584362E+04 d E =-.869625E-02 trial-energy change: -0.008696 1 .order -0.008254 -0.010702 -0.005807 step: 0.2925(harm= 0.3924) dis= 0.00506 next Energy= -1358.438142 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133968306137E+04 -0.24923E-02 -0.42920E-01 1408 0.844E-01 0.287E-01 DAV: 2 -0.133968402807E+04 -0.96670E-03 -0.11581E-02 1664 0.134E-01 0.118E-01 DAV: 3 -0.133968395895E+04 0.69121E-04 -0.37836E-04 1632 0.299E-02 454 F= -.13584392E+04 E0= -.13584392E+04 d E =-.117365E-01 curvature: -0.78 expect dE=-0.151E-01 dE for cont linesearch -0.875E-03 ZBRENT: increasing intervall opt : 0.5187 next Energy= -1358.440274 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133968185216E+04 0.21759E-02 -0.16935E+00 1408 0.168E+00 0.562E-01 DAV: 2 -0.133968546465E+04 -0.36125E-02 -0.43466E-02 1632 0.261E-01 0.229E-01 DAV: 3 -0.133968519193E+04 0.27272E-03 -0.15360E-03 1760 0.568E-02 0.131E-01 DAV: 4 -0.133968511600E+04 0.75933E-04 -0.86540E-04 1536 0.458E-02 455 F= -.13584397E+04 E0= -.13584397E+04 d E =-.121477E-01 curvature: -0.92 expect dE=-0.540E-01 dE for cont linesearch -0.973E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4073 next Energy= -1358.440651 (dE=-0.131E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133968465029E+04 0.54164E-03 -0.41268E-01 1504 0.828E-01 0.261E-01 DAV: 2 -0.133968559445E+04 -0.94415E-03 -0.10635E-02 1696 0.129E-01 0.102E-01 DAV: 3 -0.133968552961E+04 0.64838E-04 -0.32002E-04 1472 0.260E-02 456 F= -.13584404E+04 E0= -.13584404E+04 d E =-.129320E-01 curvature: -0.94 expect dE=-0.305E-01 dE for cont linesearch -0.896E-05 trial: gam= 0.61605 g(F)= 0.323E-01 g(S)= 0.000E+00 ort = 0.170E-02 (trialstep = 0.225E+00) search vector abs. value= 0.150E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133969008831E+04 -0.44939E-02 -0.80354E-01 1440 0.115E+00 0.317E-01 DAV: 2 -0.133969182005E+04 -0.17317E-02 -0.20654E-02 1632 0.179E-01 0.151E-01 DAV: 3 -0.133969169771E+04 0.12233E-03 -0.68933E-04 1728 0.373E-02 0.877E-02 DAV: 4 -0.133969166291E+04 0.34805E-04 -0.44144E-04 1472 0.290E-02 457 F= -.13584468E+04 E0= -.13584468E+04 d E =-.631968E-02 trial-energy change: -0.006320 1 .order -0.006212 -0.007507 -0.004916 step: 0.6520(harm= 0.6520) dis= 0.00906 next Energy= -1358.451314 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133969174726E+04 -0.49550E-04 -0.28709E+00 1408 0.218E+00 0.620E-01 DAV: 2 -0.133969761436E+04 -0.58671E-02 -0.72476E-02 1632 0.337E-01 0.294E-01 DAV: 3 -0.133969720765E+04 0.40671E-03 -0.25885E-03 1696 0.720E-02 0.171E-01 DAV: 4 -0.133969708811E+04 0.11955E-03 -0.15948E-03 1600 0.554E-02 0.648E-02 DAV: 5 -0.133969707651E+04 0.11594E-04 -0.24340E-04 1472 0.264E-02 458 F= -.13584525E+04 E0= -.13584525E+04 d E =-.120575E-01 curvature: -1.46 expect dE=-0.554E-01 dE for cont linesearch -0.163E-03 trial: gam= 1.02848 g(F)= 0.379E-01 g(S)= 0.000E+00 ort = 0.409E-02 (trialstep = 0.227E+00) search vector abs. value= 0.205E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133970235411E+04 -0.52660E-02 -0.11907E+00 1408 0.141E+00 0.460E-01 DAV: 2 -0.133970497368E+04 -0.26196E-02 -0.30524E-02 1632 0.219E-01 0.179E-01 DAV: 3 -0.133970478187E+04 0.19181E-03 -0.94017E-04 1696 0.464E-02 0.984E-02 DAV: 4 -0.133970474895E+04 0.32915E-04 -0.66087E-04 1504 0.387E-02 459 F= -.13584602E+04 E0= -.13584602E+04 d E =-.773089E-02 trial-energy change: -0.007731 1 .order -0.007463 -0.009561 -0.005366 step: 0.5174(harm= 0.5174) dis= 0.00946 next Energy= -1358.463390 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133970535419E+04 -0.57233E-03 -0.19590E+00 1408 0.181E+00 0.593E-01 DAV: 2 -0.133970958175E+04 -0.42276E-02 -0.50607E-02 1632 0.282E-01 0.238E-01 DAV: 3 -0.133970924384E+04 0.33790E-03 -0.16435E-03 1728 0.613E-02 0.131E-01 DAV: 4 -0.133970916596E+04 0.77886E-04 -0.11597E-03 1600 0.521E-02 0.496E-02 DAV: 5 -0.133970915785E+04 0.81032E-05 -0.20796E-04 1408 0.228E-02 460 F= -.13584647E+04 E0= -.13584647E+04 d E =-.121955E-01 curvature: -1.26 expect dE=-0.358E-01 dE for cont linesearch -0.104E-03 trial: gam= 0.85290 g(F)= 0.285E-01 g(S)= 0.000E+00 ort = 0.412E-02 (trialstep = 0.285E+00) search vector abs. value= 0.184E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133971399138E+04 -0.48254E-02 -0.15650E+00 1408 0.160E+00 0.400E-01 DAV: 2 -0.133971730974E+04 -0.33184E-02 -0.37991E-02 1632 0.241E-01 0.201E-01 DAV: 3 -0.133971710365E+04 0.20609E-03 -0.10821E-03 1760 0.473E-02 0.116E-01 DAV: 4 -0.133971705898E+04 0.44676E-04 -0.72411E-04 1536 0.392E-02 461 F= -.13584720E+04 E0= -.13584720E+04 d E =-.735902E-02 trial-energy change: -0.007359 1 .order -0.007028 -0.009129 -0.004928 step: 0.6195(harm= 0.6195) dis= 0.01256 next Energy= -1358.474608 (dE=-0.992E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133971799180E+04 -0.88815E-03 -0.21611E+00 1408 0.188E+00 0.482E-01 DAV: 2 -0.133972251870E+04 -0.45269E-02 -0.52725E-02 1632 0.284E-01 0.246E-01 DAV: 3 -0.133972222045E+04 0.29824E-03 -0.15598E-03 1760 0.568E-02 0.140E-01 DAV: 4 -0.133972214954E+04 0.70910E-04 -0.10426E-03 1536 0.468E-02 0.495E-02 DAV: 5 -0.133972214692E+04 0.26185E-05 -0.18989E-04 1440 0.225E-02 462 F= -.13584765E+04 E0= -.13584765E+04 d E =-.117987E-01 curvature: -1.78 expect dE=-0.620E-01 dE for cont linesearch -0.556E-03 ZBRENT: increasing intervall opt : 1.2882 next Energy= -1358.475066 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133970247548E+04 0.19674E-01 -0.86161E+00 1408 0.376E+00 0.942E-01 DAV: 2 -0.133972061169E+04 -0.18136E-01 -0.20779E-01 1632 0.563E-01 0.474E-01 DAV: 3 -0.133971943951E+04 0.11722E-02 -0.59126E-03 1760 0.109E-01 0.272E-01 DAV: 4 -0.133971909133E+04 0.34818E-03 -0.38467E-03 1600 0.895E-02 0.928E-02 DAV: 5 -0.133971907026E+04 0.21064E-04 -0.74122E-04 1760 0.423E-02 463 F= -.13584721E+04 E0= -.13584721E+04 d E =-.740541E-02 curvature: 4.57 expect dE= 0.733E+00 dE for cont linesearch 0.894E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8102 next Energy= -1358.477212 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133971477726E+04 0.43141E-02 -0.44133E+00 1408 0.269E+00 0.669E-01 DAV: 2 -0.133972390530E+04 -0.91280E-02 -0.10518E-01 1664 0.401E-01 0.339E-01 DAV: 3 -0.133972329521E+04 0.61008E-03 -0.30261E-03 1760 0.768E-02 0.193E-01 DAV: 4 -0.133972314658E+04 0.14863E-03 -0.18217E-03 1568 0.611E-02 0.638E-02 DAV: 5 -0.133972314501E+04 0.15714E-05 -0.32301E-04 1536 0.283E-02 464 F= -.13584771E+04 E0= -.13584771E+04 d E =-.124230E-01 curvature: -0.37 expect dE=-0.217E-01 dE for cont linesearch -0.282E-05 trial: gam= 2.16184 g(F)= 0.587E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.786E-01) search vector abs. value= 0.915E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133972698019E+04 -0.38336E-02 -0.53312E-01 1408 0.924E-01 0.180E-01 DAV: 2 -0.133972805364E+04 -0.10734E-02 -0.12023E-02 1600 0.133E-01 0.986E-02 DAV: 3 -0.133972800058E+04 0.53057E-04 -0.32153E-04 1536 0.246E-02 465 F= -.13584814E+04 E0= -.13584814E+04 d E =-.431563E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004316 1 .order -0.004238 -0.004413 -0.004063 step: 0.3143(harm= 0.9898) dis= 0.01528 next Energy= -1358.504908 (dE=-0.278E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133973116297E+04 -0.31093E-02 -0.47550E+00 1408 0.276E+00 0.556E-01 DAV: 2 -0.133974071778E+04 -0.95548E-02 -0.10699E-01 1600 0.397E-01 0.293E-01 DAV: 3 -0.133974029599E+04 0.42179E-03 -0.29377E-03 1792 0.747E-02 0.180E-01 DAV: 4 -0.133974012040E+04 0.17559E-03 -0.21038E-03 1632 0.699E-02 0.651E-02 DAV: 5 -0.133974011718E+04 0.32185E-05 -0.40255E-04 1600 0.311E-02 466 F= -.13584919E+04 E0= -.13584919E+04 d E =-.148103E-01 curvature: -3.63 expect dE=-0.189E+00 dE for cont linesearch -0.596E-02 ZBRENT: increasing intervall opt : 0.7858 next Energy= -1358.504086 (dE=-0.270E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133971779151E+04 0.22329E-01 -0.19129E+01 1408 0.553E+00 0.111E+00 DAV: 2 -0.133975770675E+04 -0.39915E-01 -0.44165E-01 1600 0.803E-01 0.577E-01 DAV: 3 -0.133975587590E+04 0.18309E-02 -0.11527E-02 1792 0.150E-01 0.358E-01 DAV: 4 -0.133975509365E+04 0.78225E-03 -0.87583E-03 1600 0.142E-01 0.132E-01 DAV: 5 -0.133975506636E+04 0.27282E-04 -0.16786E-03 1696 0.637E-02 0.729E-02 DAV: 6 -0.133975508389E+04 -0.17522E-04 -0.57921E-04 1504 0.324E-02 467 F= -.13585037E+04 E0= -.13585037E+04 d E =-.265902E-01 curvature: -7.41 expect dE=-0.750E+00 dE for cont linesearch -0.956E-03 trial: gam= 1.17190 g(F)= 0.101E+00 g(S)= 0.000E+00 ort = 0.109E-01 (trialstep = 0.146E+00) search vector abs. value= 0.138E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133976764272E+04 -0.12576E-01 -0.25296E+00 1408 0.202E+00 0.457E-01 DAV: 2 -0.133977304585E+04 -0.54031E-02 -0.59751E-02 1664 0.300E-01 0.235E-01 DAV: 3 -0.133977278672E+04 0.25913E-03 -0.16710E-03 1728 0.588E-02 0.144E-01 DAV: 4 -0.133977273602E+04 0.50699E-04 -0.13496E-03 1632 0.565E-02 0.497E-02 DAV: 5 -0.133977274369E+04 -0.76680E-05 -0.26806E-04 1472 0.255E-02 468 F= -.13585193E+04 E0= -.13585193E+04 d E =-.155626E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015563 1 .order -0.015332 -0.016581 -0.014084 step: 0.5822(harm= 0.9667) dis= 0.03685 next Energy= -1358.558765 (dE=-0.551E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133976095024E+04 0.11786E-01 -0.22687E+01 1408 0.606E+00 0.137E+00 DAV: 2 -0.133980926558E+04 -0.48315E-01 -0.53624E-01 1664 0.901E-01 0.713E-01 DAV: 3 -0.133980666391E+04 0.26017E-02 -0.15035E-02 1792 0.176E-01 0.433E-01 DAV: 4 -0.133980582347E+04 0.84044E-03 -0.12134E-02 1600 0.166E-01 0.149E-01 DAV: 5 -0.133980570488E+04 0.11859E-03 -0.23751E-03 1760 0.740E-02 0.875E-02 DAV: 6 -0.133980570096E+04 0.39232E-05 -0.72473E-04 1504 0.344E-02 469 F= -.13585462E+04 E0= -.13585462E+04 d E =-.424861E-01 curvature: -4.58 expect dE=-0.406E+00 dE for cont linesearch -0.207E-02 ZBRENT: extrapolating opt : 0.7343 next Energy= -1358.548092 (dE=-0.444E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133980423810E+04 0.14668E-02 -0.27634E+00 1408 0.212E+00 0.483E-01 DAV: 2 -0.133981013804E+04 -0.58999E-02 -0.65510E-02 1632 0.316E-01 0.248E-01 DAV: 3 -0.133980986574E+04 0.27231E-03 -0.18478E-03 1760 0.621E-02 0.151E-01 DAV: 4 -0.133980978707E+04 0.78665E-04 -0.15147E-03 1664 0.615E-02 0.524E-02 DAV: 5 -0.133980979347E+04 -0.63969E-05 -0.31572E-04 1536 0.271E-02 470 F= -.13585483E+04 E0= -.13585483E+04 d E =-.445832E-01 curvature: -4.21 expect dE=-0.641E+00 dE for cont linesearch -0.327E-04 trial: gam= 1.85201 g(F)= 0.152E+00 g(S)= 0.000E+00 ort = 0.328E-02 (trialstep = 0.742E-01) search vector abs. value= 0.491E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133981814220E+04 -0.83551E-02 -0.23063E+00 1408 0.192E+00 0.396E-01 DAV: 2 -0.133982312045E+04 -0.49782E-02 -0.54894E-02 1600 0.283E-01 0.220E-01 DAV: 3 -0.133982293078E+04 0.18967E-03 -0.14793E-03 1728 0.532E-02 0.135E-01 DAV: 4 -0.133982291829E+04 0.12480E-04 -0.12504E-03 1600 0.505E-02 0.515E-02 DAV: 5 -0.133982291998E+04 -0.16813E-05 -0.23561E-04 1536 0.234E-02 471 F= -.13585596E+04 E0= -.13585596E+04 d E =-.112903E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011290 1 .order -0.011329 -0.011752 -0.010905 step: 0.2968(harm= 1.0300) dis= 0.03680 next Energy= -1358.629859 (dE=-0.816E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133981519913E+04 0.77192E-02 -0.20766E+01 1408 0.576E+00 0.117E+00 DAV: 2 -0.133985941511E+04 -0.44216E-01 -0.48725E-01 1632 0.845E-01 0.649E-01 DAV: 3 -0.133985765223E+04 0.17629E-02 -0.13103E-02 1696 0.155E-01 0.398E-01 DAV: 4 -0.133985717247E+04 0.47976E-03 -0.10315E-02 1664 0.143E-01 0.147E-01 DAV: 5 -0.133985707901E+04 0.93453E-04 -0.19181E-03 1760 0.652E-02 0.792E-02 DAV: 6 -0.133985712885E+04 -0.49838E-04 -0.54711E-04 1504 0.307E-02 472 F= -.13585887E+04 E0= -.13585887E+04 d E =-.403859E-01 curvature: -6.57 expect dE=-0.104E+01 dE for cont linesearch -0.173E-01 ZBRENT: increasing intervall opt : 0.7420 next Energy= -1358.624483 (dE=-0.762E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133973502333E+04 0.12206E+00 -0.83288E+01 1408 0.115E+01 0.238E+00 DAV: 2 -0.133991315625E+04 -0.17813E+00 -0.19583E+00 1600 0.169E+00 0.129E+00 DAV: 3 -0.133990610634E+04 0.70499E-02 -0.52511E-02 1792 0.306E-01 0.783E-01 DAV: 4 -0.133990385830E+04 0.22480E-02 -0.37889E-02 1632 0.275E-01 0.281E-01 DAV: 5 -0.133990356814E+04 0.29016E-03 -0.68771E-03 1792 0.125E-01 0.151E-01 DAV: 6 -0.133990370539E+04 -0.13725E-03 -0.20324E-03 1600 0.591E-02 0.682E-02 DAV: 7 -0.133990373315E+04 -0.27766E-04 -0.19460E-04 1280 0.246E-02 473 F= -.13586267E+04 E0= -.13586267E+04 d E =-.783636E-01 curvature: -13.60 expect dE=-0.501E+01 dE for cont linesearch -0.650E-02 ZBRENT: increasing intervall opt : 1.6323 next Energy= -1358.611649 (dE=-0.634E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133916746985E+04 0.73624E+00 -0.33372E+02 1408 0.230E+01 0.487E+00 DAV: 2 -0.133989813748E+04 -0.73067E+00 -0.80355E+00 1600 0.342E+00 0.258E+00 DAV: 3 -0.133987057505E+04 0.27562E-01 -0.22213E-01 1792 0.622E-01 0.156E+00 DAV: 4 -0.133985970597E+04 0.10869E-01 -0.14349E-01 1600 0.541E-01 0.556E-01 DAV: 5 -0.133985897385E+04 0.73212E-03 -0.24129E-02 1728 0.241E-01 0.310E-01 DAV: 6 -0.133985935836E+04 -0.38451E-03 -0.10360E-02 1600 0.130E-01 0.137E-01 DAV: 7 -0.133985931833E+04 0.40036E-04 -0.11511E-03 1664 0.532E-02 0.915E-02 DAV: 8 -0.133985947510E+04 -0.15677E-03 -0.31317E-04 1504 0.297E-02 0.418E-02 DAV: 9 -0.133985966210E+04 -0.18700E-03 -0.86699E-05 1088 0.203E-02 0.177E-02 DAV: 10 -0.133985987585E+04 -0.21375E-03 -0.59681E-05 1056 0.173E-02 0.121E-02 DAV: 11 -0.133986001595E+04 -0.14010E-03 -0.43919E-05 1088 0.112E-02 0.872E-03 DAV: 12 -0.133986014324E+04 -0.12729E-03 -0.21236E-05 1024 0.845E-03 0.606E-03 DAV: 13 -0.133986024777E+04 -0.10454E-03 -0.15738E-05 1088 0.652E-03 0.639E-03 DAV: 14 -0.133986030227E+04 -0.54499E-04 -0.58294E-06 1088 0.393E-03 474 F= -.13585691E+04 E0= -.13585691E+04 d E =-.208032E-01 curvature: 31.40 expect dE= 0.478E+02 dE for cont linesearch 0.285E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9082 next Energy= -1358.630676 (dE=-0.824E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133946124826E+04 0.39900E+00 -0.22085E+02 1408 0.188E+01 0.388E+00 DAV: 2 -0.133994250278E+04 -0.48125E+00 -0.53483E+00 1664 0.279E+00 0.217E+00 DAV: 3 -0.133992152330E+04 0.20979E-01 -0.14641E-01 1728 0.512E-01 0.138E+00 DAV: 4 -0.133991321118E+04 0.83121E-02 -0.11190E-01 1632 0.467E-01 0.526E-01 DAV: 5 -0.133991207553E+04 0.11356E-02 -0.20665E-02 1792 0.211E-01 0.279E-01 DAV: 6 -0.133991237896E+04 -0.30343E-03 -0.57808E-03 1632 0.966E-02 0.129E-01 DAV: 7 -0.133991242989E+04 -0.50926E-04 -0.68776E-04 1600 0.434E-02 475 F= -.13586325E+04 E0= -.13586325E+04 d E =-.842536E-01 curvature: -0.44 expect dE=-0.228E+00 dE for cont linesearch -0.266E-04 trial: gam= 2.82202 g(F)= 0.513E+00 g(S)= 0.000E+00 ort = 0.172E-01 (trialstep = 0.298E-01) search vector abs. value= 0.397E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133992425540E+04 -0.11876E-01 -0.30976E+00 1472 0.221E+00 0.404E-01 DAV: 2 -0.133993084858E+04 -0.65932E-02 -0.70254E-02 1664 0.317E-01 0.210E-01 DAV: 3 -0.133993074745E+04 0.10112E-03 -0.17414E-03 1728 0.546E-02 0.132E-01 DAV: 4 -0.133993082529E+04 -0.77831E-04 -0.13436E-03 1600 0.523E-02 0.520E-02 DAV: 5 -0.133993087337E+04 -0.48084E-04 -0.21648E-04 1472 0.220E-02 476 F= -.13586495E+04 E0= -.13586495E+04 d E =-.169295E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.016929 1 .order -0.016187 -0.016722 -0.015651 step: 0.1192(harm= 0.4655) dis= 0.04276 next Energy= -1358.763145 (dE=-0.131E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133992128427E+04 0.95410E-02 -0.27978E+01 1408 0.664E+00 0.124E+00 DAV: 2 -0.133998081755E+04 -0.59533E-01 -0.64737E-01 1600 0.964E-01 0.618E-01 DAV: 3 -0.133997898486E+04 0.18327E-02 -0.16235E-02 1728 0.168E-01 0.390E-01 DAV: 4 -0.133997818866E+04 0.79620E-03 -0.11992E-02 1664 0.159E-01 0.157E-01 DAV: 5 -0.133997815757E+04 0.31084E-04 -0.21305E-03 1728 0.678E-02 0.851E-02 DAV: 6 -0.133997817893E+04 -0.21361E-04 -0.72465E-04 1536 0.352E-02 477 F= -.13586924E+04 E0= -.13586924E+04 d E =-.598184E-01 curvature: -6.06 expect dE=-0.279E+01 dE for cont linesearch -0.238E-01 ZBRENT: increasing intervall opt : 0.2980 next Energy= -1358.739611 (dE=-0.107E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133980510037E+04 0.17306E+00 -0.11221E+02 1408 0.133E+01 0.251E+00 DAV: 2 -0.134004535230E+04 -0.24025E+00 -0.26134E+00 1600 0.194E+00 0.124E+00 DAV: 3 -0.134003769162E+04 0.76607E-02 -0.65958E-02 1728 0.335E-01 0.782E-01 DAV: 4 -0.134003380903E+04 0.38826E-02 -0.44158E-02 1632 0.308E-01 0.306E-01 DAV: 5 -0.134003377324E+04 0.35796E-04 -0.78618E-03 1728 0.132E-01 0.166E-01 DAV: 6 -0.134003384953E+04 -0.76290E-04 -0.29009E-03 1568 0.709E-02 0.700E-02 DAV: 7 -0.134003390139E+04 -0.51860E-04 -0.25715E-04 1440 0.275E-02 478 F= -.13587391E+04 E0= -.13587391E+04 d E =-.106599E+00 curvature: -12.04 expect dE=-0.582E+01 dE for cont linesearch -0.106E-02 trial: gam= 0.11031 g(F)= 0.484E+00 g(S)= 0.000E+00 ort = 0.592E-01 (trialstep = 0.834E-01) search vector abs. value= 0.980E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134006952260E+04 -0.35673E-01 -0.10752E+00 1472 0.135E+00 0.765E-01 DAV: 2 -0.134007186086E+04 -0.23383E-02 -0.31367E-02 1696 0.219E-01 0.371E-01 DAV: 3 -0.134007144545E+04 0.41541E-03 -0.17993E-03 1696 0.614E-02 0.156E-01 DAV: 4 -0.134007147301E+04 -0.27557E-04 -0.68166E-04 1504 0.386E-02 479 F= -.13587758E+04 E0= -.13587758E+04 d E =-.366433E-01 trial-energy change: -0.036643 1 .order -0.036196 -0.040887 -0.031505 step: 0.2378(harm= 0.3636) dis= 0.01066 next Energy= -1358.807757 (dE=-0.686E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134011097349E+04 -0.39528E-01 -0.36808E+00 1408 0.248E+00 0.141E+00 DAV: 2 -0.134011889264E+04 -0.79192E-02 -0.10783E-01 1728 0.405E-01 0.688E-01 DAV: 3 -0.134011732858E+04 0.15641E-02 -0.61747E-03 1792 0.113E-01 0.291E-01 DAV: 4 -0.134011720936E+04 0.11922E-03 -0.24375E-03 1600 0.701E-02 0.912E-02 DAV: 5 -0.134011719095E+04 0.18408E-04 -0.52778E-04 1536 0.332E-02 480 F= -.13588198E+04 E0= -.13588198E+04 d E =-.806293E-01 curvature: -0.29 expect dE=-0.388E-01 dE for cont linesearch -0.108E-01 ZBRENT: increasing intervall opt : 0.5465 next Energy= -1358.820943 (dE=-0.818E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134009357667E+04 0.23633E-01 -0.14666E+01 1408 0.496E+00 0.275E+00 DAV: 2 -0.134012525787E+04 -0.31681E-01 -0.42912E-01 1728 0.807E-01 0.132E+00 DAV: 3 -0.134011905868E+04 0.61992E-02 -0.24061E-02 1792 0.222E-01 0.562E-01 DAV: 4 -0.134011846332E+04 0.59535E-03 -0.94531E-03 1664 0.137E-01 0.193E-01 DAV: 5 -0.134011831571E+04 0.14761E-03 -0.19124E-03 1568 0.635E-02 0.101E-01 DAV: 6 -0.134011828347E+04 0.32240E-04 -0.33230E-04 1440 0.240E-02 481 F= -.13588173E+04 E0= -.13588173E+04 d E =-.781950E-01 curvature: -0.03 expect dE=-0.132E-01 dE for cont linesearch -0.138E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3858 next Energy= -1358.833887 (dE=-0.947E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134012606581E+04 -0.77501E-02 -0.39613E+00 1472 0.258E+00 0.149E+00 DAV: 2 -0.134013444668E+04 -0.83809E-02 -0.11347E-01 1728 0.416E-01 0.698E-01 DAV: 3 -0.134013293759E+04 0.15091E-02 -0.64026E-03 1728 0.114E-01 0.287E-01 DAV: 4 -0.134013289702E+04 0.40569E-04 -0.23907E-03 1568 0.662E-02 0.888E-02 DAV: 5 -0.134013288585E+04 0.11174E-04 -0.44486E-04 1536 0.292E-02 482 F= -.13588338E+04 E0= -.13588338E+04 d E =-.946438E-01 curvature: -0.32 expect dE=-0.544E-01 dE for cont linesearch -0.103E-05 trial: gam= 0.35772 g(F)= 0.168E+00 g(S)= 0.000E+00 ort =-0.176E-02 (trialstep = 0.144E+00) search vector abs. value= 0.292E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134015293483E+04 -0.20038E-01 -0.80718E-01 1472 0.117E+00 0.573E-01 DAV: 2 -0.134015441014E+04 -0.14753E-02 -0.24982E-02 1760 0.202E-01 0.278E-01 DAV: 3 -0.134015409636E+04 0.31378E-03 -0.15084E-03 1664 0.534E-02 0.120E-01 DAV: 4 -0.134015404051E+04 0.55847E-04 -0.58177E-04 1568 0.310E-02 483 F= -.13588544E+04 E0= -.13588544E+04 d E =-.206523E-01 trial-energy change: -0.020652 1 .order -0.020466 -0.024137 -0.016796 step: 0.4732(harm= 0.4732) dis= 0.00891 next Energy= -1358.873465 (dE=-0.397E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134016925380E+04 -0.15157E-01 -0.42195E+00 1408 0.268E+00 0.131E+00 DAV: 2 -0.134017746683E+04 -0.82130E-02 -0.13337E-01 1760 0.463E-01 0.629E-01 DAV: 3 -0.134017572383E+04 0.17430E-02 -0.76981E-03 1696 0.122E-01 0.277E-01 DAV: 4 -0.134017538048E+04 0.34335E-03 -0.31411E-03 1664 0.723E-02 0.123E-01 DAV: 5 -0.134017527396E+04 0.10652E-03 -0.62236E-04 1632 0.433E-02 0.441E-02 DAV: 6 -0.134017526975E+04 0.42032E-05 -0.15498E-04 1312 0.171E-02 484 F= -.13588745E+04 E0= -.13588745E+04 d E =-.407022E-01 curvature: -0.41 expect dE=-0.625E-01 dE for cont linesearch -0.487E-04 trial: gam= 0.85417 g(F)= 0.151E+00 g(S)= 0.000E+00 ort = 0.587E-02 (trialstep = 0.164E+00) search vector abs. value= 0.375E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134019801599E+04 -0.22742E-01 -0.13816E+00 1408 0.156E+00 0.622E-01 DAV: 2 -0.134020081529E+04 -0.27993E-02 -0.35588E-02 1728 0.236E-01 0.191E-01 DAV: 3 -0.134020049834E+04 0.31695E-03 -0.12618E-03 1696 0.517E-02 0.104E-01 DAV: 4 -0.134020042323E+04 0.75113E-04 -0.78300E-04 1536 0.410E-02 485 F= -.13588971E+04 E0= -.13588971E+04 d E =-.226422E-01 trial-energy change: -0.022642 1 .order -0.022255 -0.025601 -0.018909 step: 0.6262(harm= 0.6262) dis= 0.01347 next Energy= -1358.923455 (dE=-0.490E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134022078024E+04 -0.20282E-01 -0.11043E+01 1408 0.442E+00 0.177E+00 DAV: 2 -0.134024290751E+04 -0.22127E-01 -0.28769E-01 1728 0.673E-01 0.542E-01 DAV: 3 -0.134024026093E+04 0.26466E-02 -0.10689E-02 1728 0.151E-01 0.292E-01 DAV: 4 -0.134023957191E+04 0.68903E-03 -0.65238E-03 1632 0.118E-01 0.120E-01 DAV: 5 -0.134023945664E+04 0.11527E-03 -0.11696E-03 1760 0.537E-02 0.671E-02 DAV: 6 -0.134023942039E+04 0.36246E-04 -0.30996E-04 1440 0.240E-02 486 F= -.13589290E+04 E0= -.13589290E+04 d E =-.544930E-01 curvature: -0.75 expect dE=-0.897E-01 dE for cont linesearch -0.659E-03 trial: gam= 0.73794 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.181E-01 (trialstep = 0.256E+00) search vector abs. value= 0.350E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134026433937E+04 -0.24883E-01 -0.29557E+00 1408 0.228E+00 0.980E-01 DAV: 2 -0.134027107348E+04 -0.67341E-02 -0.82175E-02 1664 0.364E-01 0.434E-01 DAV: 3 -0.134027020304E+04 0.87045E-03 -0.28568E-03 1760 0.821E-02 0.231E-01 DAV: 4 -0.134026997024E+04 0.23279E-03 -0.17643E-03 1600 0.621E-02 0.556E-02 DAV: 5 -0.134026995237E+04 0.17868E-04 -0.33834E-04 1472 0.283E-02 487 F= -.13589541E+04 E0= -.13589541E+04 d E =-.251647E-01 trial-energy change: -0.025165 1 .order -0.025148 -0.034054 -0.016242 step: 0.4898(harm= 0.4898) dis= 0.01087 next Energy= -1358.961531 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134027720939E+04 -0.72392E-02 -0.24530E+00 1408 0.207E+00 0.903E-01 DAV: 2 -0.134028281880E+04 -0.56094E-02 -0.68751E-02 1664 0.333E-01 0.401E-01 DAV: 3 -0.134028207044E+04 0.74836E-03 -0.23997E-03 1760 0.766E-02 0.211E-01 DAV: 4 -0.134028186203E+04 0.20840E-03 -0.15164E-03 1600 0.589E-02 0.512E-02 DAV: 5 -0.134028184370E+04 0.18333E-04 -0.31049E-04 1472 0.274E-02 488 F= -.13589611E+04 E0= -.13589611E+04 d E =-.321518E-01 curvature: -0.65 expect dE=-0.633E-01 dE for cont linesearch -0.353E-05 trial: gam= 0.98345 g(F)= 0.980E-01 g(S)= 0.000E+00 ort =-0.138E-02 (trialstep = 0.244E+00) search vector abs. value= 0.434E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134030195689E+04 -0.20095E-01 -0.31544E+00 1408 0.234E+00 0.576E-01 DAV: 2 -0.134030829541E+04 -0.63385E-02 -0.74916E-02 1632 0.348E-01 0.276E-01 DAV: 3 -0.134030776417E+04 0.53124E-03 -0.20994E-03 1728 0.681E-02 0.167E-01 DAV: 4 -0.134030753511E+04 0.22906E-03 -0.17524E-03 1600 0.639E-02 0.563E-02 DAV: 5 -0.134030752639E+04 0.87212E-05 -0.32853E-04 1568 0.274E-02 489 F= -.13589807E+04 E0= -.13589807E+04 d E =-.195262E-01 trial-energy change: -0.019526 1 .order -0.019676 -0.023626 -0.015725 step: 0.7310(harm= 0.7310) dis= 0.02013 next Energy= -1358.996455 (dE=-0.353E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134031269558E+04 -0.51605E-02 -0.12497E+01 1408 0.466E+00 0.115E+00 DAV: 2 -0.134033775277E+04 -0.25057E-01 -0.29659E-01 1632 0.692E-01 0.549E-01 DAV: 3 -0.134033560581E+04 0.21470E-02 -0.83058E-03 1696 0.136E-01 0.331E-01 DAV: 4 -0.134033466354E+04 0.94228E-03 -0.70492E-03 1600 0.129E-01 0.112E-01 DAV: 5 -0.134033460791E+04 0.55628E-04 -0.13402E-03 1664 0.550E-02 0.736E-02 DAV: 6 -0.134033457305E+04 0.34861E-04 -0.49864E-04 1440 0.276E-02 490 F= -.13589953E+04 E0= -.13589953E+04 d E =-.341817E-01 curvature: -1.64 expect dE=-0.212E+00 dE for cont linesearch -0.644E-04 trial: gam= 1.10617 g(F)= 0.129E+00 g(S)= 0.000E+00 ort =-0.413E-02 (trialstep = 0.228E+00) search vector abs. value= 0.651E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134035640739E+04 -0.21799E-01 -0.41366E+00 1408 0.266E+00 0.871E-01 DAV: 2 -0.134036560621E+04 -0.91988E-02 -0.10749E-01 1664 0.416E-01 0.351E-01 DAV: 3 -0.134036491237E+04 0.69384E-03 -0.30711E-03 1760 0.810E-02 0.206E-01 DAV: 4 -0.134036474105E+04 0.17133E-03 -0.20464E-03 1568 0.664E-02 0.691E-02 DAV: 5 -0.134036474037E+04 0.67052E-06 -0.39399E-04 1568 0.313E-02 491 F= -.13590172E+04 E0= -.13590172E+04 d E =-.219315E-01 trial-energy change: -0.021931 1 .order -0.021739 -0.028351 -0.015127 step: 0.4886(harm= 0.4886) dis= 0.01684 next Energy= -1359.025702 (dE=-0.304E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134037172077E+04 -0.69797E-02 -0.53982E+00 1408 0.304E+00 0.997E-01 DAV: 2 -0.134038382819E+04 -0.12107E-01 -0.14092E-01 1664 0.475E-01 0.406E-01 DAV: 3 -0.134038290013E+04 0.92805E-03 -0.39664E-03 1760 0.931E-02 0.236E-01 DAV: 4 -0.134038267981E+04 0.22033E-03 -0.27610E-03 1632 0.762E-02 0.803E-02 DAV: 5 -0.134038266296E+04 0.16847E-04 -0.54012E-04 1696 0.366E-02 492 F= -.13590257E+04 E0= -.13590257E+04 d E =-.303725E-01 curvature: -1.28 expect dE=-0.733E-01 dE for cont linesearch -0.974E-08 trial: gam= 0.41081 g(F)= 0.573E-01 g(S)= 0.000E+00 ort =-0.704E-04 (trialstep = 0.280E+00) search vector abs. value= 0.167E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134039560917E+04 -0.12929E-01 -0.15411E+00 1472 0.164E+00 0.672E-01 DAV: 2 -0.134039926150E+04 -0.36523E-02 -0.44143E-02 1696 0.268E-01 0.322E-01 DAV: 3 -0.134039887198E+04 0.38952E-03 -0.15151E-03 1728 0.604E-02 0.160E-01 DAV: 4 -0.134039883284E+04 0.39135E-04 -0.90568E-04 1536 0.432E-02 493 F= -.13590373E+04 E0= -.13590373E+04 d E =-.116013E-01 trial-energy change: -0.011601 1 .order -0.011203 -0.016035 -0.006372 step: 0.4647(harm= 0.4647) dis= 0.00783 next Energy= -1359.038989 (dE=-0.133E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134040326470E+04 -0.43927E-02 -0.67671E-01 1408 0.109E+00 0.457E-01 DAV: 2 -0.134040487073E+04 -0.16060E-02 -0.19819E-02 1664 0.179E-01 0.225E-01 DAV: 3 -0.134040468073E+04 0.19000E-03 -0.69923E-04 1696 0.421E-02 0.111E-01 DAV: 4 -0.134040466365E+04 0.17084E-04 -0.46262E-04 1472 0.312E-02 494 F= -.13590401E+04 E0= -.13590401E+04 d E =-.144122E-01 curvature: -0.68 expect dE=-0.332E-01 dE for cont linesearch -0.409E-04 trial: gam= 0.80216 g(F)= 0.489E-01 g(S)= 0.000E+00 ort = 0.317E-02 (trialstep = 0.317E+00) search vector abs. value= 0.162E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134042108816E+04 -0.16407E-01 -0.18133E+00 1408 0.178E+00 0.544E-01 DAV: 2 -0.134042514656E+04 -0.40584E-02 -0.47297E-02 1632 0.275E-01 0.200E-01 DAV: 3 -0.134042488934E+04 0.25721E-03 -0.14809E-03 1696 0.571E-02 0.109E-01 DAV: 4 -0.134042484432E+04 0.45022E-04 -0.91978E-04 1600 0.457E-02 495 F= -.13590543E+04 E0= -.13590543E+04 d E =-.142256E-01 trial-energy change: -0.014226 1 .order -0.013484 -0.016314 -0.010654 step: 0.5653(harm= 0.9136) dis= 0.00971 next Energy= -1359.058853 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134043472853E+04 -0.98392E-02 -0.11169E+00 1408 0.139E+00 0.439E-01 DAV: 2 -0.134043720029E+04 -0.24718E-02 -0.29539E-02 1632 0.218E-01 0.166E-01 DAV: 3 -0.134043702871E+04 0.17158E-03 -0.97668E-04 1696 0.472E-02 0.893E-02 DAV: 4 -0.134043700410E+04 0.24614E-04 -0.63064E-04 1536 0.378E-02 496 F= -.13590618E+04 E0= -.13590618E+04 d E =-.216975E-01 curvature: -0.95 expect dE=-0.319E-01 dE for cont linesearch -0.250E-02 ZBRENT: increasing intervall opt : 1.0620 next Energy= -1359.065631 (dE=-0.255E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134044233591E+04 -0.53072E-02 -0.44505E+00 1408 0.279E+00 0.865E-01 DAV: 2 -0.134045221516E+04 -0.98792E-02 -0.11596E-01 1632 0.431E-01 0.319E-01 DAV: 3 -0.134045154824E+04 0.66692E-03 -0.37104E-03 1696 0.901E-02 0.172E-01 DAV: 4 -0.134045140051E+04 0.14773E-03 -0.22486E-03 1600 0.716E-02 0.747E-02 DAV: 5 -0.134045138120E+04 0.19317E-04 -0.39981E-04 1664 0.318E-02 497 F= -.13590667E+04 E0= -.13590667E+04 d E =-.266403E-01 curvature: -1.45 expect dE=-0.153E+00 dE for cont linesearch -0.961E-04 trial: gam= 2.45564 g(F)= 0.106E+00 g(S)= 0.000E+00 ort =-0.327E-02 (trialstep = 0.708E-01) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134046003238E+04 -0.86319E-02 -0.58223E-01 1408 0.100E+00 0.238E-01 DAV: 2 -0.134046134196E+04 -0.13096E-02 -0.15305E-02 1600 0.157E-01 0.108E-01 DAV: 3 -0.134046127709E+04 0.64870E-04 -0.43619E-04 1600 0.324E-02 498 F= -.13590731E+04 E0= -.13590731E+04 d E =-.636252E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006363 1 .order -0.006333 -0.006909 -0.005758 step: 0.2831(harm= 0.4248) dis= 0.01242 next Energy= -1359.087473 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134047422251E+04 -0.12881E-01 -0.52386E+00 1408 0.300E+00 0.712E-01 DAV: 2 -0.134048529471E+04 -0.11072E-01 -0.13231E-01 1632 0.466E-01 0.334E-01 DAV: 3 -0.134048472929E+04 0.56542E-03 -0.41303E-03 1696 0.938E-02 0.193E-01 DAV: 4 -0.134048453108E+04 0.19821E-03 -0.24016E-03 1632 0.736E-02 0.801E-02 DAV: 5 -0.134048450054E+04 0.30543E-04 -0.39472E-04 1568 0.351E-02 499 F= -.13590857E+04 E0= -.13590857E+04 d E =-.189576E-01 curvature: -1.94 expect dE=-0.104E+00 dE for cont linesearch -0.268E-02 ZBRENT: increasing intervall opt : 0.7076 next Energy= -1359.083657 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134045890290E+04 0.25628E-01 -0.21010E+01 1408 0.601E+00 0.142E+00 DAV: 2 -0.134050509791E+04 -0.46195E-01 -0.54240E-01 1632 0.939E-01 0.659E-01 DAV: 3 -0.134050258981E+04 0.25081E-02 -0.16032E-02 1696 0.189E-01 0.381E-01 DAV: 4 -0.134050174800E+04 0.84181E-03 -0.10289E-02 1632 0.149E-01 0.162E-01 DAV: 5 -0.134050159021E+04 0.15779E-03 -0.17169E-03 1824 0.714E-02 0.819E-02 DAV: 6 -0.134050157488E+04 0.15327E-04 -0.51477E-04 1504 0.344E-02 500 F= -.13590814E+04 E0= -.13590814E+04 d E =-.146531E-01 curvature: 1.48 expect dE= 0.220E+00 dE for cont linesearch 0.512E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4472 next Energy= -1359.088838 (dE=-0.221E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134047980332E+04 0.21787E-01 -0.78989E+00 1408 0.368E+00 0.858E-01 DAV: 2 -0.134049706915E+04 -0.17266E-01 -0.20225E-01 1632 0.573E-01 0.406E-01 DAV: 3 -0.134049612637E+04 0.94278E-03 -0.58782E-03 1728 0.113E-01 0.233E-01 DAV: 4 -0.134049590464E+04 0.22173E-03 -0.37850E-03 1632 0.886E-02 0.971E-02 DAV: 5 -0.134049586909E+04 0.35555E-04 -0.58692E-04 1760 0.419E-02 501 F= -.13590888E+04 E0= -.13590888E+04 d E =-.220776E-01 curvature: -0.91 expect dE=-0.605E-01 dE for cont linesearch -0.377E-06 trial: gam= 0.37271 g(F)= 0.667E-01 g(S)= 0.000E+00 ort =-0.665E-03 (trialstep = 0.146E+00) search vector abs. value= 0.214E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134050590996E+04 -0.10005E-01 -0.58309E-01 1408 0.101E+00 0.343E-01 DAV: 2 -0.134050720089E+04 -0.12909E-02 -0.16063E-02 1664 0.162E-01 0.124E-01 DAV: 3 -0.134050706791E+04 0.13297E-03 -0.52045E-04 1568 0.346E-02 0.660E-02 DAV: 4 -0.134050702916E+04 0.38753E-04 -0.26265E-04 1408 0.256E-02 502 F= -.13590972E+04 E0= -.13590972E+04 d E =-.839076E-02 trial-energy change: -0.008391 1 .order -0.008202 -0.009712 -0.006692 step: 0.4697(harm= 0.4697) dis= 0.00790 next Energy= -1359.104429 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134051553981E+04 -0.84719E-02 -0.28428E+00 1408 0.222E+00 0.769E-01 DAV: 2 -0.134052183825E+04 -0.62984E-02 -0.79229E-02 1632 0.360E-01 0.282E-01 DAV: 3 -0.134052119285E+04 0.64539E-03 -0.26387E-03 1696 0.801E-02 0.147E-01 DAV: 4 -0.134052100312E+04 0.18974E-03 -0.13892E-03 1600 0.575E-02 0.617E-02 DAV: 5 -0.134052096828E+04 0.34840E-04 -0.29894E-04 1536 0.285E-02 503 F= -.13591050E+04 E0= -.13591050E+04 d E =-.161870E-01 curvature: -0.76 expect dE=-0.418E-01 dE for cont linesearch -0.199E-04 trial: gam= 0.80109 g(F)= 0.553E-01 g(S)= 0.000E+00 ort = 0.238E-02 (trialstep = 0.211E+00) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134053284021E+04 -0.11837E-01 -0.10611E+00 1408 0.137E+00 0.504E-01 DAV: 2 -0.134053520985E+04 -0.23696E-02 -0.29075E-02 1728 0.214E-01 0.151E-01 DAV: 3 -0.134053498800E+04 0.22185E-03 -0.92584E-04 1728 0.461E-02 0.846E-02 DAV: 4 -0.134053496125E+04 0.26755E-04 -0.72158E-04 1536 0.371E-02 504 F= -.13591152E+04 E0= -.13591152E+04 d E =-.102412E-01 trial-energy change: -0.010241 1 .order -0.009960 -0.012049 -0.007871 step: 0.6079(harm= 0.6079) dis= 0.00981 next Energy= -1359.122377 (dE=-0.174E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134054455647E+04 -0.95685E-02 -0.37873E+00 1408 0.259E+00 0.956E-01 DAV: 2 -0.134055293888E+04 -0.83824E-02 -0.10512E-01 1728 0.407E-01 0.295E-01 DAV: 3 -0.134055208712E+04 0.85176E-03 -0.35112E-03 1728 0.891E-02 0.164E-01 DAV: 4 -0.134055195487E+04 0.13225E-03 -0.27804E-03 1600 0.719E-02 0.742E-02 DAV: 5 -0.134055191081E+04 0.44062E-04 -0.43773E-04 1632 0.320E-02 505 F= -.13591251E+04 E0= -.13591251E+04 d E =-.201085E-01 curvature: -1.04 expect dE=-0.382E-01 dE for cont linesearch -0.578E-03 ZBRENT: extrapolating opt : 0.7618 next Energy= -1359.125912 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134055405600E+04 -0.21011E-02 -0.56322E-01 1472 0.999E-01 0.377E-01 DAV: 2 -0.134055532542E+04 -0.12694E-02 -0.15746E-02 1728 0.157E-01 0.113E-01 DAV: 3 -0.134055519567E+04 0.12975E-03 -0.51325E-04 1664 0.351E-02 0.629E-02 DAV: 4 -0.134055518129E+04 0.14386E-04 -0.41870E-04 1440 0.283E-02 506 F= -.13591256E+04 E0= -.13591256E+04 d E =-.206311E-01 curvature: -1.45 expect dE=-0.840E-01 dE for cont linesearch -0.145E-03 trial: gam= 1.16313 g(F)= 0.580E-01 g(S)= 0.000E+00 ort =-0.443E-02 (trialstep = 0.201E+00) search vector abs. value= 0.313E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134056560959E+04 -0.10414E-01 -0.12172E+00 1408 0.146E+00 0.429E-01 DAV: 2 -0.134056844543E+04 -0.28358E-02 -0.35365E-02 1696 0.237E-01 0.186E-01 DAV: 3 -0.134056819892E+04 0.24650E-03 -0.12047E-03 1728 0.534E-02 0.101E-01 DAV: 4 -0.134056816017E+04 0.38756E-04 -0.63975E-04 1536 0.352E-02 507 F= -.13591342E+04 E0= -.13591342E+04 d E =-.856553E-02 trial-energy change: -0.008566 1 .order -0.008224 -0.010629 -0.005819 step: 0.4446(harm= 0.4446) dis= 0.00912 next Energy= -1359.137378 (dE=-0.117E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134057401269E+04 -0.58138E-02 -0.17790E+00 1408 0.177E+00 0.525E-01 DAV: 2 -0.134057812987E+04 -0.41172E-02 -0.51244E-02 1696 0.286E-01 0.232E-01 DAV: 3 -0.134057774198E+04 0.38790E-03 -0.17780E-03 1760 0.652E-02 0.124E-01 DAV: 4 -0.134057767447E+04 0.67509E-04 -0.93949E-04 1568 0.428E-02 508 F= -.13591384E+04 E0= -.13591384E+04 d E =-.127345E-01 curvature: -1.32 expect dE=-0.485E-01 dE for cont linesearch -0.751E-05 trial: gam= 0.46981 g(F)= 0.368E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.250E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134058817174E+04 -0.10430E-01 -0.73899E-01 1408 0.113E+00 0.332E-01 DAV: 2 -0.134058981622E+04 -0.16445E-02 -0.20446E-02 1600 0.180E-01 0.148E-01 DAV: 3 -0.134058968699E+04 0.12924E-03 -0.71975E-04 1728 0.408E-02 0.841E-02 DAV: 4 -0.134058965757E+04 0.29421E-04 -0.52357E-04 1472 0.328E-02 509 F= -.13591466E+04 E0= -.13591466E+04 d E =-.820291E-02 trial-energy change: -0.008203 1 .order -0.007875 -0.009351 -0.006400 step: 0.7917(harm= 0.7917) dis= 0.00881 next Energy= -1359.153182 (dE=-0.148E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134059848123E+04 -0.87942E-02 -0.34749E+00 1408 0.246E+00 0.731E-01 DAV: 2 -0.134060610418E+04 -0.76229E-02 -0.96358E-02 1568 0.392E-01 0.321E-01 DAV: 3 -0.134060550944E+04 0.59473E-03 -0.34089E-03 1760 0.868E-02 0.182E-01 DAV: 4 -0.134060532582E+04 0.18362E-03 -0.23444E-03 1632 0.694E-02 0.841E-02 DAV: 5 -0.134060528727E+04 0.38550E-04 -0.34514E-04 1536 0.314E-02 510 F= -.13591540E+04 E0= -.13591540E+04 d E =-.156169E-01 curvature: -1.13 expect dE=-0.581E-01 dE for cont linesearch -0.190E-04 trial: gam= 1.45486 g(F)= 0.512E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.136E+00) search vector abs. value= 0.282E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134061316295E+04 -0.78371E-02 -0.59570E-01 1408 0.101E+00 0.316E-01 DAV: 2 -0.134061449819E+04 -0.13352E-02 -0.16112E-02 1664 0.157E-01 0.113E-01 DAV: 3 -0.134061440122E+04 0.96974E-04 -0.51215E-04 1664 0.347E-02 511 F= -.13591603E+04 E0= -.13591603E+04 d E =-.629050E-02 trial-energy change: -0.006290 1 .order -0.006296 -0.007240 -0.005353 step: 0.5225(harm= 0.5225) dis= 0.00968 next Energy= -1359.167873 (dE=-0.139E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134062148479E+04 -0.69866E-02 -0.47951E+00 1408 0.287E+00 0.894E-01 DAV: 2 -0.134063156418E+04 -0.10079E-01 -0.12425E-01 1664 0.440E-01 0.326E-01 DAV: 3 -0.134063083469E+04 0.72948E-03 -0.42967E-03 1696 0.941E-02 0.183E-01 DAV: 4 -0.134063053877E+04 0.29592E-03 -0.26970E-03 1600 0.775E-02 0.820E-02 DAV: 5 -0.134063050343E+04 0.35340E-04 -0.43126E-04 1568 0.336E-02 512 F= -.13591683E+04 E0= -.13591683E+04 d E =-.143629E-01 curvature: -1.39 expect dE=-0.463E-01 dE for cont linesearch -0.731E-04 trial: gam= 0.60143 g(F)= 0.334E-01 g(S)= 0.000E+00 ort = 0.386E-02 (trialstep = 0.213E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134063913862E+04 -0.85998E-02 -0.72372E-01 1472 0.110E+00 0.364E-01 DAV: 2 -0.134064085455E+04 -0.17159E-02 -0.19681E-02 1632 0.173E-01 0.133E-01 DAV: 3 -0.134064072511E+04 0.12944E-03 -0.55358E-04 1664 0.379E-02 0.724E-02 DAV: 4 -0.134064070807E+04 0.17044E-04 -0.39341E-04 1472 0.299E-02 513 F= -.13591745E+04 E0= -.13591745E+04 d E =-.616275E-02 trial-energy change: -0.006163 1 .order -0.006016 -0.007625 -0.004406 step: 0.5055(harm= 0.5055) dis= 0.00643 next Energy= -1359.177378 (dE=-0.903E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134064736086E+04 -0.66357E-02 -0.13652E+00 1408 0.151E+00 0.496E-01 DAV: 2 -0.134065055926E+04 -0.31984E-02 -0.37012E-02 1632 0.237E-01 0.185E-01 DAV: 3 -0.134065030042E+04 0.25883E-03 -0.10704E-03 1664 0.516E-02 0.101E-01 DAV: 4 -0.134065025072E+04 0.49700E-04 -0.74220E-04 1568 0.407E-02 514 F= -.13591785E+04 E0= -.13591785E+04 d E =-.101618E-01 curvature: -0.99 expect dE=-0.291E-01 dE for cont linesearch -0.511E-04 trial: gam= 0.81008 g(F)= 0.293E-01 g(S)= 0.000E+00 ort = 0.269E-02 (trialstep = 0.272E+00) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134066137866E+04 -0.11078E-01 -0.91823E-01 1408 0.126E+00 0.468E-01 DAV: 2 -0.134066362131E+04 -0.22427E-02 -0.27296E-02 1664 0.206E-01 0.156E-01 DAV: 3 -0.134066345087E+04 0.17044E-03 -0.86325E-04 1792 0.446E-02 0.875E-02 DAV: 4 -0.134066344291E+04 0.79589E-05 -0.58024E-04 1504 0.321E-02 515 F= -.13591861E+04 E0= -.13591861E+04 d E =-.756563E-02 trial-energy change: -0.007566 1 .order -0.007108 -0.008565 -0.005651 step: 0.4719(harm= 0.7990) dis= 0.00582 next Energy= -1359.188336 (dE=-0.983E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134067011182E+04 -0.66610E-02 -0.49848E-01 1408 0.928E-01 0.358E-01 DAV: 2 -0.134067132935E+04 -0.12175E-02 -0.14894E-02 1696 0.152E-01 0.122E-01 DAV: 3 -0.134067122861E+04 0.10074E-03 -0.49086E-04 1664 0.342E-02 0.666E-02 DAV: 4 -0.134067122964E+04 -0.10273E-05 -0.34110E-04 1504 0.245E-02 516 F= -.13591897E+04 E0= -.13591897E+04 d E =-.112076E-01 curvature: -0.98 expect dE=-0.229E-01 dE for cont linesearch -0.137E-02 ZBRENT: increasing intervall opt : 0.8721 next Energy= -1359.191987 (dE=-0.135E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134067749295E+04 -0.62643E-02 -0.19869E+00 1408 0.185E+00 0.702E-01 DAV: 2 -0.134068230538E+04 -0.48124E-02 -0.58239E-02 1696 0.301E-01 0.231E-01 DAV: 3 -0.134068192294E+04 0.38244E-03 -0.18134E-03 1760 0.644E-02 0.127E-01 DAV: 4 -0.134068188317E+04 0.39774E-04 -0.12342E-03 1600 0.467E-02 0.540E-02 DAV: 5 -0.134068186948E+04 0.13684E-04 -0.21016E-04 1472 0.238E-02 517 F= -.13591921E+04 E0= -.13591921E+04 d E =-.135499E-01 curvature: -1.63 expect dE=-0.119E+00 dE for cont linesearch -0.730E-04 trial: gam= 2.77568 g(F)= 0.733E-01 g(S)= 0.000E+00 ort =-0.237E-02 (trialstep = 0.479E-01) search vector abs. value= 0.103E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134068696087E+04 -0.50777E-02 -0.22226E-01 1472 0.621E-01 0.132E-01 DAV: 2 -0.134068747055E+04 -0.50968E-03 -0.59699E-03 1728 0.964E-02 0.651E-02 DAV: 3 -0.134068744512E+04 0.25425E-04 -0.13876E-04 1280 0.186E-02 518 F= -.13591951E+04 E0= -.13591951E+04 d E =-.299662E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002997 1 .order -0.003032 -0.003195 -0.002868 step: 0.1916(harm= 0.4684) dis= 0.00671 next Energy= -1359.207683 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134069843570E+04 -0.10965E-01 -0.19995E+00 1408 0.186E+00 0.389E-01 DAV: 2 -0.134070266740E+04 -0.42317E-02 -0.52120E-02 1696 0.288E-01 0.201E-01 DAV: 3 -0.134070245262E+04 0.21479E-03 -0.14878E-03 1728 0.543E-02 0.129E-01 DAV: 4 -0.134070240541E+04 0.47210E-04 -0.12583E-03 1536 0.489E-02 0.574E-02 DAV: 5 -0.134070240337E+04 0.20374E-05 -0.16827E-04 1312 0.221E-02 519 F= -.13592023E+04 E0= -.13592023E+04 d E =-.102066E-01 curvature: -2.04 expect dE=-0.116E+00 dE for cont linesearch -0.337E-02 ZBRENT: increasing intervall opt : 0.4789 next Energy= -1359.208713 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134070835982E+04 -0.59544E-02 -0.80390E+00 1408 0.374E+00 0.770E-01 DAV: 2 -0.134072621151E+04 -0.17852E-01 -0.21456E-01 1664 0.579E-01 0.399E-01 DAV: 3 -0.134072517669E+04 0.10348E-02 -0.59000E-03 1856 0.111E-01 0.253E-01 DAV: 4 -0.134072490675E+04 0.26995E-03 -0.49868E-03 1600 0.975E-02 0.112E-01 DAV: 5 -0.134072488546E+04 0.21288E-04 -0.73838E-04 1760 0.438E-02 520 F= -.13592092E+04 E0= -.13592092E+04 d E =-.171454E-01 curvature: -3.91 expect dE=-0.210E+00 dE for cont linesearch -0.296E-03 trial: gam= 0.16630 g(F)= 0.536E-01 g(S)= 0.000E+00 ort = 0.882E-02 (trialstep = 0.134E+00) search vector abs. value= 0.849E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134073148554E+04 -0.65788E-02 -0.23924E-01 1472 0.651E-01 0.343E-01 DAV: 2 -0.134073210043E+04 -0.61489E-03 -0.73710E-03 1696 0.107E-01 0.970E-02 DAV: 3 -0.134073201011E+04 0.90320E-04 -0.23827E-04 1504 0.257E-02 521 F= -.13592153E+04 E0= -.13592153E+04 d E =-.609234E-02 trial-energy change: -0.006092 1 .order -0.006070 -0.007381 -0.004758 step: 0.3774(harm= 0.3774) dis= 0.00341 next Energy= -1359.219590 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134073653411E+04 -0.44337E-02 -0.78299E-01 1472 0.118E+00 0.632E-01 DAV: 2 -0.134073841913E+04 -0.18850E-02 -0.23227E-02 1696 0.190E-01 0.189E-01 DAV: 3 -0.134073808267E+04 0.33646E-03 -0.82106E-04 1664 0.451E-02 0.881E-02 DAV: 4 -0.134073799566E+04 0.87005E-04 -0.41454E-04 1568 0.321E-02 522 F= -.13592194E+04 E0= -.13592194E+04 d E =-.102011E-01 curvature: -0.29 expect dE=-0.105E-01 dE for cont linesearch -0.198E-04 trial: gam= 0.74976 g(F)= 0.360E-01 g(S)= 0.000E+00 ort =-0.240E-02 (trialstep = 0.183E+00) search vector abs. value= 0.802E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134074470141E+04 -0.66187E-02 -0.34642E-01 1536 0.764E-01 0.202E-01 DAV: 2 -0.134074528542E+04 -0.58401E-03 -0.85721E-03 1696 0.118E-01 0.107E-01 DAV: 3 -0.134074521661E+04 0.68818E-04 -0.36272E-04 1536 0.274E-02 523 F= -.13592248E+04 E0= -.13592248E+04 d E =-.535196E-02 trial-energy change: -0.005352 1 .order -0.005243 -0.006259 -0.004228 step: 0.5632(harm= 0.5632) dis= 0.00452 next Energy= -1359.229048 (dE=-0.964E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134075134953E+04 -0.60641E-02 -0.14889E+00 1408 0.158E+00 0.426E-01 DAV: 2 -0.134075357598E+04 -0.22265E-02 -0.35161E-02 1632 0.242E-01 0.233E-01 DAV: 3 -0.134075325113E+04 0.32485E-03 -0.16392E-03 1728 0.563E-02 0.124E-01 DAV: 4 -0.134075310401E+04 0.14712E-03 -0.79906E-04 1536 0.382E-02 0.525E-02 DAV: 5 -0.134075306521E+04 0.38804E-04 -0.10039E-04 1120 0.222E-02 524 F= -.13592287E+04 E0= -.13592287E+04 d E =-.930990E-02 curvature: -0.66 expect dE=-0.178E-01 dE for cont linesearch -0.147E-04 trial: gam= 0.64374 g(F)= 0.270E-01 g(S)= 0.000E+00 ort =-0.134E-02 (trialstep = 0.259E+00) search vector abs. value= 0.585E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134075918058E+04 -0.60766E-02 -0.48104E-01 1472 0.912E-01 0.409E-01 DAV: 2 -0.134076039929E+04 -0.12187E-02 -0.15098E-02 1696 0.152E-01 0.138E-01 DAV: 3 -0.134076026207E+04 0.13723E-03 -0.52519E-04 1728 0.355E-02 0.669E-02 DAV: 4 -0.134076023434E+04 0.27732E-04 -0.20269E-04 1440 0.215E-02 525 F= -.13592334E+04 E0= -.13592334E+04 d E =-.471043E-02 trial-energy change: -0.004710 1 .order -0.004687 -0.006761 -0.002612 step: 0.4218(harm= 0.4218) dis= 0.00270 next Energy= -1359.234224 (dE=-0.551E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134076228822E+04 -0.20261E-02 -0.19118E-01 1472 0.575E-01 0.261E-01 DAV: 2 -0.134076276485E+04 -0.47664E-03 -0.60843E-03 1696 0.969E-02 0.914E-02 DAV: 3 -0.134076270665E+04 0.58197E-04 -0.22582E-04 1504 0.238E-02 526 F= -.13592343E+04 E0= -.13592343E+04 d E =-.563322E-02 curvature: -0.47 expect dE=-0.723E-02 dE for cont linesearch -0.429E-05 trial: gam= 0.50948 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.729E-03 (trialstep = 0.291E+00) search vector abs. value= 0.312E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134076718611E+04 -0.44213E-02 -0.36673E-01 1408 0.786E-01 0.265E-01 DAV: 2 -0.134076796701E+04 -0.78090E-03 -0.10639E-02 1728 0.129E-01 0.143E-01 DAV: 3 -0.134076786944E+04 0.97566E-04 -0.40767E-04 1632 0.306E-02 527 F= -.13592378E+04 E0= -.13592378E+04 d E =-.349861E-02 trial-energy change: -0.003499 1 .order -0.003469 -0.004567 -0.002371 step: 0.6061(harm= 0.6061) dis= 0.00331 next Energy= -1359.239097 (dE=-0.475E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134077009447E+04 -0.21275E-02 -0.42321E-01 1408 0.844E-01 0.295E-01 DAV: 2 -0.134077090927E+04 -0.81480E-03 -0.11935E-02 1760 0.138E-01 0.163E-01 DAV: 3 -0.134077079319E+04 0.11608E-03 -0.48955E-04 1632 0.332E-02 0.811E-02 DAV: 4 -0.134077077488E+04 0.18302E-04 -0.25684E-04 1472 0.225E-02 528 F= -.13592390E+04 E0= -.13592390E+04 d E =-.460666E-02 curvature: -0.60 expect dE=-0.113E-01 dE for cont linesearch -0.351E-04 trial: gam= 1.35351 g(F)= 0.187E-01 g(S)= 0.000E+00 ort =-0.135E-02 (trialstep = 0.153E+00) search vector abs. value= 0.723E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134077465816E+04 -0.38650E-02 -0.22054E-01 1504 0.621E-01 0.212E-01 DAV: 2 -0.134077513980E+04 -0.48164E-03 -0.62643E-03 1792 0.968E-02 0.711E-02 DAV: 3 -0.134077508625E+04 0.53547E-04 -0.20364E-04 1472 0.217E-02 529 F= -.13592414E+04 E0= -.13592414E+04 d E =-.242231E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002422 1 .order -0.002410 -0.002587 -0.002232 step: 0.6123(harm= 1.1156) dis= 0.00558 next Energy= -1359.248383 (dE=-0.943E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134078160384E+04 -0.64640E-02 -0.19661E+00 1408 0.186E+00 0.627E-01 DAV: 2 -0.134078561502E+04 -0.40112E-02 -0.53030E-02 1792 0.284E-01 0.201E-01 DAV: 3 -0.134078523806E+04 0.37697E-03 -0.17213E-03 1760 0.595E-02 0.121E-01 DAV: 4 -0.134078520110E+04 0.36956E-04 -0.17869E-03 1536 0.580E-02 0.545E-02 DAV: 5 -0.134078517208E+04 0.29018E-04 -0.27808E-04 1504 0.249E-02 530 F= -.13592458E+04 E0= -.13592458E+04 d E =-.684316E-02 curvature: -1.73 expect dE=-0.338E-01 dE for cont linesearch -0.639E-03 ZBRENT: increasing intervall opt : 1.5308 next Energy= -1359.241888 (dE=-0.293E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134077782374E+04 0.73774E-02 -0.79152E+00 1408 0.372E+00 0.125E+00 DAV: 2 -0.134079509283E+04 -0.17269E-01 -0.21931E-01 1792 0.574E-01 0.407E-01 DAV: 3 -0.134079333872E+04 0.17541E-02 -0.69190E-03 1792 0.123E-01 0.243E-01 DAV: 4 -0.134079315190E+04 0.18682E-03 -0.74230E-03 1664 0.117E-01 0.111E-01 DAV: 5 -0.134079301419E+04 0.13771E-03 -0.12505E-03 1696 0.525E-02 0.665E-02 DAV: 6 -0.134079300087E+04 0.13324E-04 -0.47241E-04 1504 0.256E-02 531 F= -.13592423E+04 E0= -.13592423E+04 d E =-.335252E-02 curvature: 10.60 expect dE= 0.100E+01 dE for cont linesearch 0.252E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8717 next Energy= -1359.246468 (dE=-0.751E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134078129174E+04 0.11722E-01 -0.40701E+00 1408 0.267E+00 0.881E-01 DAV: 2 -0.134079001349E+04 -0.87217E-02 -0.11220E-01 1824 0.412E-01 0.292E-01 DAV: 3 -0.134078911863E+04 0.89486E-03 -0.35323E-03 1728 0.865E-02 0.172E-01 DAV: 4 -0.134078906697E+04 0.51664E-04 -0.39419E-03 1600 0.831E-02 0.795E-02 DAV: 5 -0.134078900140E+04 0.65570E-04 -0.60163E-04 1664 0.365E-02 532 F= -.13592464E+04 E0= -.13592464E+04 d E =-.747402E-02 curvature: -0.28 expect dE=-0.931E-02 dE for cont linesearch -0.602E-06 trial: gam= 1.49789 g(F)= 0.331E-01 g(S)= 0.000E+00 ort =-0.393E-03 (trialstep = 0.111E+00) search vector abs. value= 0.194E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134079435298E+04 -0.52860E-02 -0.25133E-01 1600 0.659E-01 0.180E-01 DAV: 2 -0.134079489186E+04 -0.53888E-03 -0.65408E-03 1664 0.103E-01 0.937E-02 DAV: 3 -0.134079486129E+04 0.30577E-04 -0.20922E-04 1376 0.207E-02 533 F= -.13592497E+04 E0= -.13592497E+04 d E =-.330251E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003303 1 .order -0.003258 -0.003594 -0.002921 step: 0.4421(harm= 0.5907) dis= 0.00684 next Energy= -1359.256033 (dE=-0.960E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134080408154E+04 -0.91897E-02 -0.22351E+00 1408 0.196E+00 0.553E-01 DAV: 2 -0.134080896479E+04 -0.48832E-02 -0.60625E-02 1664 0.312E-01 0.281E-01 DAV: 3 -0.134080869267E+04 0.27212E-03 -0.20370E-03 1728 0.657E-02 0.169E-01 DAV: 4 -0.134080864803E+04 0.44636E-04 -0.14249E-03 1632 0.532E-02 0.679E-02 DAV: 5 -0.134080862145E+04 0.26581E-04 -0.23798E-04 1472 0.262E-02 534 F= -.13592558E+04 E0= -.13592558E+04 d E =-.939351E-02 curvature: -1.59 expect dE=-0.312E-01 dE for cont linesearch -0.861E-03 ZBRENT: increasing intervall opt : 1.1053 next Energy= -1359.251871 (dE=-0.544E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134080028021E+04 0.83678E-02 -0.89715E+00 1408 0.394E+00 0.110E+00 DAV: 2 -0.134082072744E+04 -0.20447E-01 -0.24768E-01 1696 0.627E-01 0.540E-01 DAV: 3 -0.134081950022E+04 0.12272E-02 -0.79332E-03 1728 0.132E-01 0.323E-01 DAV: 4 -0.134081929446E+04 0.20576E-03 -0.59000E-03 1632 0.107E-01 0.137E-01 DAV: 5 -0.134081918216E+04 0.11231E-03 -0.10249E-03 1792 0.526E-02 0.658E-02 DAV: 6 -0.134081919392E+04 -0.11762E-04 -0.26954E-04 1408 0.216E-02 535 F= -.13592511E+04 E0= -.13592511E+04 d E =-.464214E-02 curvature: 7.32 expect dE= 0.965E+00 dE for cont linesearch 0.256E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6291 next Energy= -1359.256779 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134080422096E+04 0.14961E-01 -0.46196E+00 1408 0.282E+00 0.775E-01 DAV: 2 -0.134081463587E+04 -0.10415E-01 -0.12724E-01 1632 0.450E-01 0.397E-01 DAV: 3 -0.134081402005E+04 0.61582E-03 -0.41004E-03 1760 0.940E-02 0.243E-01 DAV: 4 -0.134081392224E+04 0.97810E-04 -0.31205E-03 1600 0.777E-02 0.991E-02 DAV: 5 -0.134081387697E+04 0.45269E-04 -0.53303E-04 1696 0.383E-02 536 F= -.13592568E+04 E0= -.13592568E+04 d E =-.103262E-01 curvature: -0.27 expect dE=-0.101E-01 dE for cont linesearch -0.159E-07 trial: gam= 1.16826 g(F)= 0.368E-01 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.138E+00) search vector abs. value= 0.301E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134082121570E+04 -0.72935E-02 -0.66961E-01 1568 0.106E+00 0.233E-01 DAV: 2 -0.134082264955E+04 -0.14338E-02 -0.15996E-02 1632 0.158E-01 0.110E-01 DAV: 3 -0.134082257304E+04 0.76509E-04 -0.38917E-04 1568 0.288E-02 537 F= -.13592615E+04 E0= -.13592615E+04 d E =-.474460E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004745 1 .order -0.004623 -0.005056 -0.004189 step: 0.5518(harm= 0.8049) dis= 0.01136 next Energy= -1359.271504 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134083102240E+04 -0.83729E-02 -0.59627E+00 1408 0.317E+00 0.713E-01 DAV: 2 -0.134084370424E+04 -0.12682E-01 -0.14176E-01 1600 0.470E-01 0.331E-01 DAV: 3 -0.134084308708E+04 0.61716E-03 -0.35437E-03 1728 0.873E-02 0.200E-01 DAV: 4 -0.134084296514E+04 0.12194E-03 -0.26367E-03 1600 0.784E-02 0.772E-02 DAV: 5 -0.134084294942E+04 0.15715E-04 -0.46498E-04 1632 0.344E-02 538 F= -.13592700E+04 E0= -.13592700E+04 d E =-.132738E-01 curvature: -2.83 expect dE=-0.969E-01 dE for cont linesearch -0.131E-02 ZBRENT: increasing intervall opt : 1.3796 next Energy= -1359.264467 (dE=-0.771E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134081068253E+04 0.32283E-01 -0.23950E+01 1408 0.635E+00 0.143E+00 DAV: 2 -0.134086350672E+04 -0.52824E-01 -0.58321E-01 1664 0.950E-01 0.642E-01 DAV: 3 -0.134086077249E+04 0.27342E-02 -0.13887E-02 1664 0.178E-01 0.388E-01 DAV: 4 -0.134086022643E+04 0.54605E-03 -0.11268E-02 1600 0.159E-01 0.161E-01 DAV: 5 -0.134086012604E+04 0.10040E-03 -0.19778E-03 1696 0.708E-02 0.940E-02 DAV: 6 -0.134086016493E+04 -0.38897E-04 -0.68436E-04 1536 0.322E-02 539 F= -.13592636E+04 E0= -.13592636E+04 d E =-.683384E-02 curvature: 11.99 expect dE= 0.245E+01 dE for cont linesearch 0.361E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7851 next Energy= -1359.271408 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134082604919E+04 0.34077E-01 -0.12331E+01 1408 0.456E+00 0.998E-01 DAV: 2 -0.134085276951E+04 -0.26720E-01 -0.29578E-01 1632 0.679E-01 0.470E-01 DAV: 3 -0.134085140510E+04 0.13644E-02 -0.70785E-03 1728 0.125E-01 0.287E-01 DAV: 4 -0.134085112287E+04 0.28223E-03 -0.56882E-03 1600 0.113E-01 0.113E-01 DAV: 5 -0.134085108787E+04 0.35005E-04 -0.10009E-03 1664 0.504E-02 0.647E-02 DAV: 6 -0.134085111443E+04 -0.26565E-04 -0.35506E-04 1504 0.235E-02 540 F= -.13592715E+04 E0= -.13592715E+04 d E =-.147653E-01 curvature: -0.46 expect dE=-0.278E-01 dE for cont linesearch -0.103E-04 trial: gam= 1.58582 g(F)= 0.607E-01 g(S)= 0.000E+00 ort = 0.260E-02 (trialstep = 0.975E-01) search vector abs. value= 0.827E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134085914621E+04 -0.80583E-02 -0.98094E-01 1440 0.129E+00 0.256E-01 DAV: 2 -0.134086115801E+04 -0.20118E-02 -0.22599E-02 1600 0.187E-01 0.123E-01 DAV: 3 -0.134086105373E+04 0.10428E-03 -0.52469E-04 1696 0.336E-02 0.777E-02 DAV: 4 -0.134086102108E+04 0.32648E-04 -0.50462E-04 1408 0.354E-02 541 F= -.13592771E+04 E0= -.13592771E+04 d E =-.561792E-02 trial-energy change: -0.005618 1 .order -0.005425 -0.006321 -0.004529 step: 0.3438(harm= 0.3438) dis= 0.01086 next Energy= -1359.282670 (dE=-0.111E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134086962881E+04 -0.85751E-02 -0.63208E+00 1408 0.326E+00 0.666E-01 DAV: 2 -0.134088284043E+04 -0.13212E-01 -0.14855E-01 1664 0.478E-01 0.307E-01 DAV: 3 -0.134088217334E+04 0.66709E-03 -0.33812E-03 1696 0.861E-02 0.196E-01 DAV: 4 -0.134088196130E+04 0.21204E-03 -0.32638E-03 1632 0.900E-02 0.778E-02 DAV: 5 -0.134088193876E+04 0.22537E-04 -0.59882E-04 1664 0.368E-02 542 F= -.13592872E+04 E0= -.13592872E+04 d E =-.157061E-01 curvature: -2.19 expect dE=-0.613E-01 dE for cont linesearch -0.233E-02 ZBRENT: increasing intervall opt : 0.8365 next Energy= -1359.293535 (dE=-0.220E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134085656847E+04 0.25393E-01 -0.25214E+01 1408 0.652E+00 0.132E+00 DAV: 2 -0.134090998634E+04 -0.53418E-01 -0.59446E-01 1664 0.955E-01 0.612E-01 DAV: 3 -0.134090728097E+04 0.27054E-02 -0.13204E-02 1696 0.170E-01 0.394E-01 DAV: 4 -0.134090634152E+04 0.93945E-03 -0.13092E-02 1632 0.180E-01 0.155E-01 DAV: 5 -0.134090623726E+04 0.10426E-03 -0.24264E-03 1696 0.742E-02 0.101E-01 DAV: 6 -0.134090619121E+04 0.46050E-04 -0.90436E-04 1568 0.372E-02 543 F= -.13592899E+04 E0= -.13592899E+04 d E =-.183545E-01 curvature: -5.94 expect dE=-0.551E+00 dE for cont linesearch -0.328E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6301 next Energy= -1359.292079 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134089037450E+04 0.15863E-01 -0.44096E+00 1408 0.273E+00 0.537E-01 DAV: 2 -0.134089949089E+04 -0.91164E-02 -0.10120E-01 1632 0.396E-01 0.253E-01 DAV: 3 -0.134089904618E+04 0.44471E-03 -0.22611E-03 1664 0.694E-02 0.161E-01 DAV: 4 -0.134089893864E+04 0.10754E-03 -0.21516E-03 1600 0.718E-02 0.621E-02 DAV: 5 -0.134089893860E+04 0.35812E-07 -0.38170E-04 1600 0.295E-02 544 F= -.13592917E+04 E0= -.13592917E+04 d E =-.201405E-01 curvature: -3.99 expect dE=-0.201E+00 dE for cont linesearch -0.544E-05 trial: gam= 0.80136 g(F)= 0.503E-01 g(S)= 0.000E+00 ort = 0.106E-02 (trialstep = 0.204E+00) search vector abs. value= 0.583E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134090776423E+04 -0.88256E-02 -0.27091E+00 1408 0.212E+00 0.592E-01 DAV: 2 -0.134091386876E+04 -0.61045E-02 -0.70523E-02 1600 0.331E-01 0.271E-01 DAV: 3 -0.134091351913E+04 0.34963E-03 -0.18592E-03 1696 0.647E-02 0.147E-01 DAV: 4 -0.134091346362E+04 0.55508E-04 -0.11570E-03 1600 0.473E-02 0.566E-02 DAV: 5 -0.134091344904E+04 0.14584E-04 -0.15981E-04 1280 0.227E-02 545 F= -.13592993E+04 E0= -.13592993E+04 d E =-.767672E-02 trial-energy change: -0.007677 1 .order -0.007723 -0.010444 -0.005001 step: 0.3914(harm= 0.3914) dis= 0.00965 next Energy= -1359.301681 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134091692546E+04 -0.34618E-02 -0.22807E+00 1408 0.195E+00 0.553E-01 DAV: 2 -0.134092219763E+04 -0.52722E-02 -0.60824E-02 1664 0.307E-01 0.253E-01 DAV: 3 -0.134092189841E+04 0.29922E-03 -0.15823E-03 1664 0.618E-02 0.136E-01 DAV: 4 -0.134092187240E+04 0.26011E-04 -0.10945E-03 1600 0.451E-02 0.553E-02 DAV: 5 -0.134092185367E+04 0.18730E-04 -0.15428E-04 1216 0.223E-02 546 F= -.13593015E+04 E0= -.13593015E+04 d E =-.981517E-02 curvature: -2.23 expect dE=-0.733E-01 dE for cont linesearch -0.283E-05 trial: gam= 0.70335 g(F)= 0.329E-01 g(S)= 0.000E+00 ort =-0.861E-03 (trialstep = 0.241E+00) search vector abs. value= 0.320E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134093064022E+04 -0.87678E-02 -0.19686E+00 1408 0.180E+00 0.393E-01 DAV: 2 -0.134093509095E+04 -0.44507E-02 -0.52115E-02 1728 0.278E-01 0.196E-01 DAV: 3 -0.134093483588E+04 0.25506E-03 -0.13585E-03 1760 0.549E-02 0.119E-01 DAV: 4 -0.134093480952E+04 0.26363E-04 -0.10145E-03 1568 0.429E-02 0.550E-02 DAV: 5 -0.134093480682E+04 0.27045E-05 -0.15079E-04 1248 0.211E-02 547 F= -.13593083E+04 E0= -.13593083E+04 d E =-.684906E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006849 1 .order -0.006947 -0.007795 -0.006099 step: 0.9659(harm= 1.1103) dis= 0.01866 next Energy= -1359.319395 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134092623675E+04 0.85728E-02 -0.17732E+01 1408 0.541E+00 0.118E+00 DAV: 2 -0.134096609427E+04 -0.39858E-01 -0.46734E-01 1696 0.835E-01 0.582E-01 DAV: 3 -0.134096386872E+04 0.22256E-02 -0.12115E-02 1760 0.162E-01 0.359E-01 DAV: 4 -0.134096342799E+04 0.44073E-03 -0.88329E-03 1600 0.128E-01 0.165E-01 DAV: 5 -0.134096339043E+04 0.37559E-04 -0.14602E-03 1856 0.616E-02 0.692E-02 DAV: 6 -0.134096344442E+04 -0.53994E-04 -0.28709E-04 1504 0.230E-02 548 F= -.13593187E+04 E0= -.13593187E+04 d E =-.172560E-01 curvature: -5.35 expect dE=-0.267E+00 dE for cont linesearch -0.165E-03 trial: gam= 1.26818 g(F)= 0.498E-01 g(S)= 0.000E+00 ort = 0.314E-02 (trialstep = 0.216E+00) search vector abs. value= 0.573E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134097391619E+04 -0.10526E-01 -0.31118E+00 1408 0.227E+00 0.682E-01 DAV: 2 -0.134098099191E+04 -0.70757E-02 -0.81494E-02 1632 0.348E-01 0.237E-01 DAV: 3 -0.134098055387E+04 0.43804E-03 -0.21105E-03 1728 0.698E-02 0.141E-01 DAV: 4 -0.134098049834E+04 0.55531E-04 -0.20896E-03 1600 0.670E-02 0.606E-02 DAV: 5 -0.134098047997E+04 0.18375E-04 -0.35640E-04 1568 0.279E-02 549 F= -.13593285E+04 E0= -.13593285E+04 d E =-.971968E-02 trial-energy change: -0.009720 1 .order -0.009485 -0.011625 -0.007346 step: 0.5868(harm= 0.5868) dis= 0.01490 next Energy= -1359.334522 (dE=-0.158E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134097903266E+04 0.14657E-02 -0.91373E+00 1408 0.389E+00 0.117E+00 DAV: 2 -0.134099980302E+04 -0.20770E-01 -0.23993E-01 1632 0.596E-01 0.412E-01 DAV: 3 -0.134099842377E+04 0.13792E-02 -0.62750E-03 1728 0.122E-01 0.244E-01 DAV: 4 -0.134099820348E+04 0.22029E-03 -0.64152E-03 1600 0.117E-01 0.106E-01 DAV: 5 -0.134099813087E+04 0.72608E-04 -0.10976E-03 1728 0.487E-02 0.696E-02 DAV: 6 -0.134099810864E+04 0.22231E-04 -0.37847E-04 1408 0.236E-02 550 F= -.13593336E+04 E0= -.13593336E+04 d E =-.148321E-01 curvature: -3.12 expect dE=-0.149E+00 dE for cont linesearch -0.347E-03 ZBRENT: interpolating opt : 0.5163 next Energy= -1359.333845 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134099527532E+04 0.28555E-02 -0.32870E-01 1568 0.736E-01 0.211E-01 DAV: 2 -0.134099600115E+04 -0.72583E-03 -0.84275E-03 1664 0.112E-01 0.783E-02 DAV: 3 -0.134099595854E+04 0.42613E-04 -0.21491E-04 1408 0.224E-02 551 F= -.13593338E+04 E0= -.13593338E+04 d E =-.150565E-01 curvature: -2.53 expect dE=-0.874E-01 dE for cont linesearch -0.142E-04 trial: gam= 0.94830 g(F)= 0.346E-01 g(S)= 0.000E+00 ort = 0.180E-02 (trialstep = 0.276E+00) search vector abs. value= 0.553E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134100315940E+04 -0.71582E-02 -0.47526E+00 1408 0.277E+00 0.597E-01 DAV: 2 -0.134101401375E+04 -0.10854E-01 -0.12130E-01 1600 0.422E-01 0.312E-01 DAV: 3 -0.134101346905E+04 0.54470E-03 -0.29300E-03 1664 0.816E-02 0.196E-01 DAV: 4 -0.134101336486E+04 0.10419E-03 -0.33239E-03 1600 0.821E-02 0.860E-02 DAV: 5 -0.134101332504E+04 0.39820E-04 -0.53802E-04 1664 0.354E-02 552 F= -.13593417E+04 E0= -.13593417E+04 d E =-.791812E-02 trial-energy change: -0.007918 1 .order -0.008060 -0.010014 -0.006107 step: 0.7074(harm= 0.7074) dis= 0.01703 next Energy= -1359.346620 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134100864513E+04 0.47197E-02 -0.11540E+01 1408 0.431E+00 0.956E-01 DAV: 2 -0.134103464500E+04 -0.26000E-01 -0.29387E-01 1632 0.657E-01 0.485E-01 DAV: 3 -0.134103343890E+04 0.12061E-02 -0.73940E-03 1696 0.129E-01 0.302E-01 DAV: 4 -0.134103321241E+04 0.22649E-03 -0.76950E-03 1600 0.125E-01 0.134E-01 DAV: 5 -0.134103312910E+04 0.83301E-04 -0.12563E-03 1760 0.538E-02 0.803E-02 DAV: 6 -0.134103312891E+04 0.19581E-06 -0.40971E-04 1376 0.249E-02 553 F= -.13593468E+04 E0= -.13593468E+04 d E =-.130263E-01 curvature: -5.39 expect dE=-0.315E+00 dE for cont linesearch -0.264E-05 trial: gam= 1.40061 g(F)= 0.584E-01 g(S)= 0.000E+00 ort = 0.520E-03 (trialstep = 0.175E+00) search vector abs. value= 0.114E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134104291619E+04 -0.97871E-02 -0.37913E+00 1408 0.246E+00 0.525E-01 DAV: 2 -0.134105159028E+04 -0.86741E-02 -0.95754E-02 1632 0.373E-01 0.238E-01 DAV: 3 -0.134105122110E+04 0.36918E-03 -0.21583E-03 1728 0.698E-02 0.148E-01 DAV: 4 -0.134105114877E+04 0.72335E-04 -0.18526E-03 1600 0.605E-02 0.692E-02 DAV: 5 -0.134105113686E+04 0.11906E-04 -0.30246E-04 1536 0.273E-02 554 F= -.13593563E+04 E0= -.13593563E+04 d E =-.944637E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009446 1 .order -0.009219 -0.010354 -0.008084 step: 0.7002(harm= 0.7983) dis= 0.02420 next Energy= -1359.370425 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134101372832E+04 0.37420E-01 -0.33969E+01 1408 0.736E+00 0.158E+00 DAV: 2 -0.134109121134E+04 -0.77483E-01 -0.85603E-01 1632 0.112E+00 0.723E-01 DAV: 3 -0.134108771760E+04 0.34937E-02 -0.19577E-02 1696 0.210E-01 0.448E-01 DAV: 4 -0.134108684161E+04 0.87599E-03 -0.16568E-02 1600 0.181E-01 0.207E-01 DAV: 5 -0.134108668031E+04 0.16130E-03 -0.28073E-03 1856 0.821E-02 0.102E-01 DAV: 6 -0.134108673580E+04 -0.55490E-04 -0.72382E-04 1472 0.366E-02 555 F= -.13593663E+04 E0= -.13593663E+04 d E =-.195235E-01 curvature: -7.53 expect dE=-0.537E+00 dE for cont linesearch -0.831E-03 ZBRENT: interpolating opt : 0.5974 next Energy= -1359.366916 (dE=-0.201E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134107929177E+04 0.73885E-02 -0.12946E+00 1472 0.144E+00 0.298E-01 DAV: 2 -0.134108218486E+04 -0.28931E-02 -0.32057E-02 1696 0.217E-01 0.143E-01 DAV: 3 -0.134108205825E+04 0.12661E-03 -0.72993E-04 1664 0.401E-02 0.895E-02 DAV: 4 -0.134108205438E+04 0.38760E-05 -0.62424E-04 1504 0.345E-02 556 F= -.13593666E+04 E0= -.13593666E+04 d E =-.198174E-01 curvature: -5.23 expect dE=-0.269E+00 dE for cont linesearch -0.417E-03 trial: gam= 0.90079 g(F)= 0.513E-01 g(S)= 0.000E+00 ort = 0.955E-02 (trialstep = 0.260E+00) search vector abs. value= 0.997E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134108666864E+04 -0.46104E-02 -0.77522E+00 1408 0.353E+00 0.826E-01 DAV: 2 -0.134110407571E+04 -0.17407E-01 -0.19276E-01 1600 0.531E-01 0.425E-01 DAV: 3 -0.134110322629E+04 0.84942E-03 -0.45396E-03 1760 0.100E-01 0.259E-01 DAV: 4 -0.134110304089E+04 0.18540E-03 -0.44995E-03 1568 0.975E-02 0.984E-02 DAV: 5 -0.134110298533E+04 0.55553E-04 -0.81800E-04 1696 0.429E-02 557 F= -.13593765E+04 E0= -.13593765E+04 d E =-.991666E-02 trial-energy change: -0.009917 1 .order -0.010990 -0.015557 -0.006423 step: 0.4420(harm= 0.4420) dis= 0.01472 next Energy= -1359.379881 (dE=-0.132E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134110503062E+04 -0.19897E-02 -0.38276E+00 1408 0.248E+00 0.592E-01 DAV: 2 -0.134111369934E+04 -0.86687E-02 -0.96979E-02 1632 0.376E-01 0.309E-01 DAV: 3 -0.134111327851E+04 0.42083E-03 -0.23180E-03 1696 0.739E-02 0.188E-01 DAV: 4 -0.134111323004E+04 0.48467E-04 -0.25702E-03 1568 0.730E-02 0.752E-02 DAV: 5 -0.134111319158E+04 0.38467E-04 -0.46763E-04 1632 0.326E-02 558 F= -.13593790E+04 E0= -.13593790E+04 d E =-.124135E-01 curvature: -3.68 expect dE=-0.999E-01 dE for cont linesearch -0.529E-04 trial: gam= 0.57246 g(F)= 0.272E-01 g(S)= 0.000E+00 ort = 0.379E-02 (trialstep = 0.296E+00) search vector abs. value= 0.358E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134111930145E+04 -0.60714E-02 -0.38949E+00 1408 0.250E+00 0.592E-01 DAV: 2 -0.134112791835E+04 -0.86169E-02 -0.97052E-02 1568 0.375E-01 0.265E-01 DAV: 3 -0.134112749423E+04 0.42412E-03 -0.23339E-03 1696 0.715E-02 0.162E-01 DAV: 4 -0.134112742381E+04 0.70416E-04 -0.25217E-03 1568 0.732E-02 0.698E-02 DAV: 5 -0.134112739785E+04 0.25963E-04 -0.44724E-04 1632 0.308E-02 559 F= -.13593855E+04 E0= -.13593855E+04 d E =-.640721E-02 trial-energy change: -0.006407 1 .order -0.006514 -0.008687 -0.004340 step: 0.5915(harm= 0.5915) dis= 0.01212 next Energy= -1359.387726 (dE=-0.868E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134112963120E+04 -0.22074E-02 -0.38833E+00 1408 0.249E+00 0.594E-01 DAV: 2 -0.134113822678E+04 -0.85956E-02 -0.97228E-02 1568 0.376E-01 0.267E-01 DAV: 3 -0.134113780309E+04 0.42369E-03 -0.23686E-03 1728 0.720E-02 0.163E-01 DAV: 4 -0.134113773074E+04 0.72343E-04 -0.25572E-03 1568 0.738E-02 0.705E-02 DAV: 5 -0.134113770477E+04 0.25974E-04 -0.45270E-04 1632 0.310E-02 560 F= -.13593880E+04 E0= -.13593880E+04 d E =-.896016E-02 curvature: -3.61 expect dE=-0.132E+00 dE for cont linesearch -0.470E-04 trial: gam= 1.38507 g(F)= 0.366E-01 g(S)= 0.000E+00 ort = 0.216E-02 (trialstep = 0.174E+00) search vector abs. value= 0.730E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134114580903E+04 -0.80783E-02 -0.25781E+00 1408 0.202E+00 0.397E-01 DAV: 2 -0.134115156350E+04 -0.57545E-02 -0.65127E-02 1568 0.304E-01 0.202E-01 DAV: 3 -0.134115134592E+04 0.21758E-03 -0.16396E-03 1760 0.588E-02 0.129E-01 DAV: 4 -0.134115132578E+04 0.20138E-04 -0.15736E-03 1536 0.544E-02 0.619E-02 DAV: 5 -0.134115131955E+04 0.62344E-05 -0.23935E-04 1504 0.235E-02 561 F= -.13593943E+04 E0= -.13593943E+04 d E =-.632619E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006326 1 .order -0.006241 -0.006894 -0.005587 step: 0.6973(harm= 0.9199) dis= 0.02050 next Energy= -1359.406194 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134113315124E+04 0.18175E-01 -0.23224E+01 1408 0.606E+00 0.118E+00 DAV: 2 -0.134118471806E+04 -0.51567E-01 -0.57917E-01 1600 0.907E-01 0.602E-01 DAV: 3 -0.134118265550E+04 0.20626E-02 -0.14507E-02 1728 0.172E-01 0.382E-01 DAV: 4 -0.134118212771E+04 0.52780E-03 -0.13264E-02 1600 0.158E-01 0.179E-01 DAV: 5 -0.134118201417E+04 0.11354E-03 -0.20708E-03 1760 0.681E-02 0.940E-02 DAV: 6 -0.134118205585E+04 -0.41678E-04 -0.67170E-04 1536 0.326E-02 562 F= -.13594034E+04 E0= -.13594034E+04 d E =-.153528E-01 curvature: -7.73 expect dE=-0.385E+00 dE for cont linesearch -0.412E-05 trial: gam= 1.05296 g(F)= 0.498E-01 g(S)= 0.000E+00 ort =-0.624E-03 (trialstep = 0.237E+00) search vector abs. value= 0.858E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134119101895E+04 -0.90048E-02 -0.53817E+00 1408 0.292E+00 0.690E-01 DAV: 2 -0.134120324588E+04 -0.12227E-01 -0.13833E-01 1600 0.440E-01 0.318E-01 DAV: 3 -0.134120269140E+04 0.55448E-03 -0.35779E-03 1728 0.880E-02 0.194E-01 DAV: 4 -0.134120265753E+04 0.33872E-04 -0.29093E-03 1568 0.720E-02 0.914E-02 DAV: 5 -0.134120262648E+04 0.31045E-04 -0.54411E-04 1760 0.346E-02 563 F= -.13594130E+04 E0= -.13594130E+04 d E =-.965082E-02 trial-energy change: -0.009651 1 .order -0.009202 -0.011667 -0.006738 step: 0.4053(harm= 0.5618) dis= 0.01307 next Energy= -1359.415552 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134120758092E+04 -0.49234E-02 -0.26746E+00 1408 0.206E+00 0.490E-01 DAV: 2 -0.134121361533E+04 -0.60344E-02 -0.68389E-02 1536 0.309E-01 0.227E-01 DAV: 3 -0.134121333648E+04 0.27885E-03 -0.17691E-03 1696 0.624E-02 0.138E-01 DAV: 4 -0.134121333307E+04 0.34052E-05 -0.14761E-03 1536 0.510E-02 0.652E-02 DAV: 5 -0.134121331566E+04 0.17408E-04 -0.27574E-04 1536 0.251E-02 564 F= -.13594160E+04 E0= -.13594160E+04 d E =-.126440E-01 curvature: -3.76 expect dE=-0.847E-01 dE for cont linesearch -0.411E-03 ZBRENT: increasing intervall opt : 0.7412 next Energy= -1359.412968 (dE=-0.961E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134120254907E+04 0.10784E-01 -0.10727E+01 1408 0.412E+00 0.981E-01 DAV: 2 -0.134122677007E+04 -0.24221E-01 -0.27420E-01 1600 0.621E-01 0.450E-01 DAV: 3 -0.134122558832E+04 0.11817E-02 -0.71170E-03 1696 0.125E-01 0.272E-01 DAV: 4 -0.134122546650E+04 0.12182E-03 -0.57464E-03 1600 0.101E-01 0.128E-01 DAV: 5 -0.134122539497E+04 0.71529E-04 -0.10759E-03 1824 0.486E-02 0.594E-02 DAV: 6 -0.134122543207E+04 -0.37103E-04 -0.20217E-04 1344 0.176E-02 565 F= -.13594128E+04 E0= -.13594128E+04 d E =-.944622E-02 curvature: 27.80 expect dE= 0.289E+01 dE for cont linesearch 0.325E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4839 next Energy= -1359.416383 (dE=-0.130E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134120410203E+04 0.21293E-01 -0.62923E+00 1408 0.316E+00 0.729E-01 DAV: 2 -0.134121817862E+04 -0.14077E-01 -0.16056E-01 1600 0.475E-01 0.350E-01 DAV: 3 -0.134121750506E+04 0.67356E-03 -0.42165E-03 1696 0.946E-02 0.218E-01 DAV: 4 -0.134121742346E+04 0.81600E-04 -0.34525E-03 1600 0.785E-02 0.100E-01 DAV: 5 -0.134121738447E+04 0.38994E-04 -0.63974E-04 1760 0.374E-02 566 F= -.13594165E+04 E0= -.13594165E+04 d E =-.131180E-01 curvature: -0.33 expect dE=-0.109E-01 dE for cont linesearch -0.796E-06 trial: gam= 0.83194 g(F)= 0.334E-01 g(S)= 0.000E+00 ort = 0.145E-02 (trialstep = 0.287E+00) search vector abs. value= 0.630E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134122257291E+04 -0.51494E-02 -0.64000E+00 1408 0.318E+00 0.609E-01 DAV: 2 -0.134123643825E+04 -0.13865E-01 -0.15620E-01 1568 0.467E-01 0.315E-01 DAV: 3 -0.134123577990E+04 0.65835E-03 -0.37601E-03 1696 0.878E-02 0.201E-01 DAV: 4 -0.134123559175E+04 0.18815E-03 -0.36755E-03 1600 0.862E-02 0.894E-02 DAV: 5 -0.134123556093E+04 0.30822E-04 -0.63314E-04 1632 0.364E-02 567 F= -.13594242E+04 E0= -.13594242E+04 d E =-.774952E-02 trial-energy change: -0.007750 1 .order -0.007877 -0.009906 -0.005847 step: 0.6995(harm= 0.6995) dis= 0.01971 next Energy= -1359.428564 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134122729781E+04 0.82939E-02 -0.13226E+01 1408 0.456E+00 0.894E-01 DAV: 2 -0.134125629018E+04 -0.28992E-01 -0.32608E-01 1568 0.673E-01 0.453E-01 DAV: 3 -0.134125493856E+04 0.13516E-02 -0.77838E-03 1696 0.129E-01 0.289E-01 DAV: 4 -0.134125463464E+04 0.30393E-03 -0.81543E-03 1600 0.127E-01 0.134E-01 DAV: 5 -0.134125454428E+04 0.90361E-04 -0.14297E-03 1760 0.547E-02 0.678E-02 DAV: 6 -0.134125455306E+04 -0.87838E-05 -0.44418E-04 1440 0.251E-02 568 F= -.13594283E+04 E0= -.13594283E+04 d E =-.118167E-01 curvature: -6.37 expect dE=-0.366E+00 dE for cont linesearch -0.501E-04 trial: gam= 1.51392 g(F)= 0.574E-01 g(S)= 0.000E+00 ort =-0.223E-02 (trialstep = 0.156E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134126145008E+04 -0.69058E-02 -0.45107E+00 1408 0.265E+00 0.553E-01 DAV: 2 -0.134127133997E+04 -0.98899E-02 -0.11052E-01 1600 0.390E-01 0.256E-01 DAV: 3 -0.134127091584E+04 0.42413E-03 -0.26255E-03 1696 0.732E-02 0.161E-01 DAV: 4 -0.134127084862E+04 0.67229E-04 -0.27980E-03 1600 0.741E-02 0.747E-02 DAV: 5 -0.134127082399E+04 0.24623E-04 -0.46437E-04 1664 0.309E-02 569 F= -.13594358E+04 E0= -.13594358E+04 d E =-.754296E-02 trial-energy change: -0.007543 1 .order -0.007262 -0.008411 -0.006113 step: 0.5697(harm= 0.5697) dis= 0.02520 next Energy= -1359.443689 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134123494647E+04 0.35902E-01 -0.31814E+01 1408 0.703E+00 0.147E+00 DAV: 2 -0.134130513863E+04 -0.70192E-01 -0.79051E-01 1632 0.104E+00 0.693E-01 DAV: 3 -0.134130194970E+04 0.31889E-02 -0.18822E-02 1664 0.195E-01 0.441E-01 DAV: 4 -0.134130113340E+04 0.81631E-03 -0.19691E-02 1632 0.195E-01 0.201E-01 DAV: 5 -0.134130093103E+04 0.20236E-03 -0.32382E-03 1728 0.818E-02 0.118E-01 DAV: 6 -0.134130093532E+04 -0.42847E-05 -0.11340E-03 1472 0.400E-02 0.473E-02 DAV: 7 -0.134130093690E+04 -0.15757E-05 -0.10428E-04 1184 0.151E-02 570 F= -.13594429E+04 E0= -.13594429E+04 d E =-.146284E-01 curvature: -7.87 expect dE=-0.430E+00 dE for cont linesearch -0.181E-03 trial: gam= 1.06461 g(F)= 0.546E-01 g(S)= 0.000E+00 ort =-0.585E-02 (trialstep = 0.205E+00) search vector abs. value= 0.173E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134130311391E+04 -0.21786E-02 -0.84358E+00 1408 0.359E+00 0.676E-01 DAV: 2 -0.134132172255E+04 -0.18609E-01 -0.20720E-01 1632 0.528E-01 0.372E-01 DAV: 3 -0.134132095243E+04 0.77011E-03 -0.48518E-03 1664 0.976E-02 0.237E-01 DAV: 4 -0.134132073626E+04 0.21617E-03 -0.43576E-03 1600 0.893E-02 0.108E-01 DAV: 5 -0.134132071124E+04 0.25018E-04 -0.69544E-04 1696 0.385E-02 571 F= -.13594508E+04 E0= -.13594508E+04 d E =-.790243E-02 trial-energy change: -0.007902 1 .order -0.007799 -0.009925 -0.005673 step: 0.4792(harm= 0.4792) dis= 0.02321 next Energy= -1359.454506 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134130922244E+04 0.11514E-01 -0.14963E+01 1408 0.479E+00 0.915E-01 DAV: 2 -0.134134216249E+04 -0.32940E-01 -0.37032E-01 1632 0.707E-01 0.500E-01 DAV: 3 -0.134134087248E+04 0.12900E-02 -0.88703E-03 1664 0.132E-01 0.319E-01 DAV: 4 -0.134134050872E+04 0.36376E-03 -0.78435E-03 1568 0.119E-01 0.146E-01 DAV: 5 -0.134134045142E+04 0.57292E-04 -0.12375E-03 1728 0.515E-02 0.769E-02 DAV: 6 -0.134134048657E+04 -0.35148E-04 -0.36710E-04 1504 0.247E-02 572 F= -.13594549E+04 E0= -.13594549E+04 d E =-.119661E-01 curvature: -8.60 expect dE=-0.380E+00 dE for cont linesearch -0.180E-04 trial: gam= 0.53603 g(F)= 0.441E-01 g(S)= 0.000E+00 ort =-0.190E-02 (trialstep = 0.260E+00) search vector abs. value= 0.541E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134134742474E+04 -0.69733E-02 -0.42087E+00 1408 0.257E+00 0.668E-01 DAV: 2 -0.134135689645E+04 -0.94717E-02 -0.10616E-01 1568 0.386E-01 0.279E-01 DAV: 3 -0.134135635939E+04 0.53706E-03 -0.26625E-03 1696 0.781E-02 0.160E-01 DAV: 4 -0.134135630238E+04 0.57008E-04 -0.21490E-03 1600 0.639E-02 0.727E-02 DAV: 5 -0.134135627735E+04 0.25036E-04 -0.39855E-04 1568 0.299E-02 573 F= -.13594634E+04 E0= -.13594634E+04 d E =-.853162E-02 trial-energy change: -0.008532 1 .order -0.008284 -0.011215 -0.005352 step: 0.4975(harm= 0.4975) dis= 0.01290 next Energy= -1359.465614 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134135747459E+04 -0.11722E-02 -0.34858E+00 1408 0.234E+00 0.613E-01 DAV: 2 -0.134136527544E+04 -0.78008E-02 -0.87523E-02 1568 0.351E-01 0.256E-01 DAV: 3 -0.134136481571E+04 0.45973E-03 -0.21951E-03 1696 0.719E-02 0.146E-01 DAV: 4 -0.134136477558E+04 0.40131E-04 -0.18397E-03 1536 0.590E-02 0.678E-02 DAV: 5 -0.134136475015E+04 0.25436E-04 -0.35174E-04 1568 0.282E-02 574 F= -.13594653E+04 E0= -.13594653E+04 d E =-.104118E-01 curvature: -3.12 expect dE=-0.119E+00 dE for cont linesearch -0.118E-03 trial: gam= 1.07161 g(F)= 0.382E-01 g(S)= 0.000E+00 ort =-0.453E-02 (trialstep = 0.256E+00) search vector abs. value= 0.649E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134136849988E+04 -0.37243E-02 -0.52784E+00 1408 0.282E+00 0.581E-01 DAV: 2 -0.134137974406E+04 -0.11244E-01 -0.12566E-01 1568 0.412E-01 0.277E-01 DAV: 3 -0.134137918681E+04 0.55726E-03 -0.29016E-03 1696 0.784E-02 0.172E-01 DAV: 4 -0.134137907930E+04 0.10751E-03 -0.31305E-03 1568 0.770E-02 0.803E-02 DAV: 5 -0.134137904967E+04 0.29629E-04 -0.49907E-04 1696 0.331E-02 575 F= -.13594717E+04 E0= -.13594717E+04 d E =-.643597E-02 trial-energy change: -0.006436 1 .order -0.006525 -0.008549 -0.004501 step: 0.5408(harm= 0.5408) dis= 0.01573 next Energy= -1359.474327 (dE=-0.903E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134137754856E+04 0.15307E-02 -0.65301E+00 1408 0.314E+00 0.651E-01 DAV: 2 -0.134139152439E+04 -0.13976E-01 -0.15679E-01 1600 0.460E-01 0.310E-01 DAV: 3 -0.134139081928E+04 0.70510E-03 -0.36628E-03 1728 0.887E-02 0.192E-01 DAV: 4 -0.134139067809E+04 0.14119E-03 -0.39931E-03 1632 0.867E-02 0.912E-02 DAV: 5 -0.134139063587E+04 0.42223E-04 -0.63344E-04 1696 0.372E-02 576 F= -.13594746E+04 E0= -.13594746E+04 d E =-.933715E-02 curvature: -5.26 expect dE=-0.247E+00 dE for cont linesearch -0.131E-03 trial: gam= 0.74159 g(F)= 0.470E-01 g(S)= 0.000E+00 ort = 0.402E-02 (trialstep = 0.313E+00) search vector abs. value= 0.410E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134139579595E+04 -0.51179E-02 -0.53913E+00 1408 0.286E+00 0.773E-01 DAV: 2 -0.134140731910E+04 -0.11523E-01 -0.13503E-01 1568 0.433E-01 0.325E-01 DAV: 3 -0.134140662070E+04 0.69840E-03 -0.34746E-03 1696 0.871E-02 0.190E-01 DAV: 4 -0.134140649338E+04 0.12732E-03 -0.28257E-03 1600 0.740E-02 0.825E-02 DAV: 5 -0.134140646070E+04 0.32680E-04 -0.49660E-04 1664 0.334E-02 577 F= -.13594842E+04 E0= -.13594842E+04 d E =-.961034E-02 trial-energy change: -0.009610 1 .order -0.009858 -0.015642 -0.004073 step: 0.4232(harm= 0.4232) dis= 0.01007 next Energy= -1359.485212 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134140800113E+04 -0.15078E-02 -0.66603E-01 1472 0.101E+00 0.277E-01 DAV: 2 -0.134140944331E+04 -0.14422E-02 -0.16817E-02 1632 0.152E-01 0.116E-01 DAV: 3 -0.134140935788E+04 0.85433E-04 -0.41233E-04 1536 0.312E-02 578 F= -.13594850E+04 E0= -.13594850E+04 d E =-.103281E-01 curvature: -1.74 expect dE=-0.402E-01 dE for cont linesearch -0.157E-05 trial: gam= 0.61915 g(F)= 0.232E-01 g(S)= 0.000E+00 ort =-0.609E-03 (trialstep = 0.335E+00) search vector abs. value= 0.180E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134141337474E+04 -0.39314E-02 -0.25183E+00 1408 0.193E+00 0.473E-01 DAV: 2 -0.134141841427E+04 -0.50395E-02 -0.60112E-02 1632 0.289E-01 0.254E-01 DAV: 3 -0.134141815932E+04 0.25495E-03 -0.16178E-03 1728 0.573E-02 0.147E-01 DAV: 4 -0.134141810464E+04 0.54677E-04 -0.12042E-03 1568 0.477E-02 0.600E-02 DAV: 5 -0.134141809793E+04 0.67085E-05 -0.19950E-04 1408 0.225E-02 579 F= -.13594914E+04 E0= -.13594914E+04 d E =-.639868E-02 trial-energy change: -0.006399 1 .order -0.006041 -0.007640 -0.004442 step: 0.8005(harm= 0.8005) dis= 0.01196 next Energy= -1359.494091 (dE=-0.913E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134141473968E+04 0.33650E-02 -0.48848E+00 1408 0.269E+00 0.652E-01 DAV: 2 -0.134142503443E+04 -0.10295E-01 -0.11991E-01 1600 0.406E-01 0.347E-01 DAV: 3 -0.134142443336E+04 0.60107E-03 -0.29831E-03 1760 0.807E-02 0.201E-01 DAV: 4 -0.134142431307E+04 0.12029E-03 -0.26312E-03 1600 0.688E-02 0.853E-02 DAV: 5 -0.134142427669E+04 0.36377E-04 -0.45506E-04 1600 0.329E-02 580 F= -.13594943E+04 E0= -.13594943E+04 d E =-.935527E-02 curvature: -3.15 expect dE=-0.121E+00 dE for cont linesearch -0.140E-05 trial: gam= 1.48504 g(F)= 0.383E-01 g(S)= 0.000E+00 ort = 0.283E-03 (trialstep = 0.177E+00) search vector abs. value= 0.435E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134142877279E+04 -0.44597E-02 -0.17549E+00 1408 0.161E+00 0.428E-01 DAV: 2 -0.134143247380E+04 -0.37010E-02 -0.41739E-02 1568 0.237E-01 0.167E-01 DAV: 3 -0.134143225598E+04 0.21782E-03 -0.10121E-03 1664 0.474E-02 0.989E-02 DAV: 4 -0.134143222776E+04 0.28218E-04 -0.10615E-03 1536 0.446E-02 0.449E-02 DAV: 5 -0.134143221621E+04 0.11549E-04 -0.16551E-04 1440 0.191E-02 581 F= -.13594999E+04 E0= -.13594999E+04 d E =-.562182E-02 trial-energy change: -0.005622 1 .order -0.005659 -0.006837 -0.004481 step: 0.5128(harm= 0.5128) dis= 0.01143 next Energy= -1359.504241 (dE=-0.992E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134142859078E+04 0.36370E-02 -0.63754E+00 1408 0.308E+00 0.813E-01 DAV: 2 -0.134144202720E+04 -0.13436E-01 -0.15146E-01 1568 0.452E-01 0.322E-01 DAV: 3 -0.134144118800E+04 0.83920E-03 -0.36523E-03 1728 0.892E-02 0.191E-01 DAV: 4 -0.134144101660E+04 0.17140E-03 -0.38767E-03 1600 0.854E-02 0.843E-02 DAV: 5 -0.134144096975E+04 0.46855E-04 -0.63774E-04 1696 0.360E-02 582 F= -.13595043E+04 E0= -.13595043E+04 d E =-.999511E-02 curvature: -2.88 expect dE=-0.935E-01 dE for cont linesearch -0.893E-05 trial: gam= 0.87939 g(F)= 0.324E-01 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.244E+00) search vector abs. value= 0.371E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134144474318E+04 -0.37266E-02 -0.29235E+00 1408 0.207E+00 0.532E-01 DAV: 2 -0.134145096608E+04 -0.62229E-02 -0.70313E-02 1632 0.308E-01 0.259E-01 DAV: 3 -0.134145057486E+04 0.39122E-03 -0.15670E-03 1696 0.606E-02 0.153E-01 DAV: 4 -0.134145052769E+04 0.47173E-04 -0.16955E-03 1568 0.564E-02 0.603E-02 DAV: 5 -0.134145050620E+04 0.21486E-04 -0.30215E-04 1568 0.261E-02 583 F= -.13595107E+04 E0= -.13595107E+04 d E =-.638562E-02 trial-energy change: -0.006386 1 .order -0.006513 -0.008158 -0.004868 step: 0.6048(harm= 0.6048) dis= 0.01309 next Energy= -1359.514430 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134144587698E+04 0.46507E-02 -0.64037E+00 1408 0.305E+00 0.787E-01 DAV: 2 -0.134145942308E+04 -0.13546E-01 -0.15250E-01 1600 0.453E-01 0.380E-01 DAV: 3 -0.134145855175E+04 0.87134E-03 -0.33661E-03 1728 0.877E-02 0.223E-01 DAV: 4 -0.134145838907E+04 0.16267E-03 -0.34101E-03 1600 0.804E-02 0.855E-02 DAV: 5 -0.134145834424E+04 0.44833E-04 -0.61389E-04 1696 0.369E-02 584 F= -.13595139E+04 E0= -.13595139E+04 d E =-.958378E-02 curvature: -3.35 expect dE=-0.118E+00 dE for cont linesearch -0.156E-04 trial: gam= 1.13810 g(F)= 0.353E-01 g(S)= 0.000E+00 ort =-0.132E-02 (trialstep = 0.229E+00) search vector abs. value= 0.513E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134146050188E+04 -0.21128E-02 -0.34961E+00 1408 0.221E+00 0.510E-01 DAV: 2 -0.134146782152E+04 -0.73196E-02 -0.81954E-02 1600 0.326E-01 0.236E-01 DAV: 3 -0.134146744555E+04 0.37597E-03 -0.16391E-03 1728 0.594E-02 0.142E-01 DAV: 4 -0.134146739069E+04 0.54861E-04 -0.16572E-03 1568 0.559E-02 0.579E-02 DAV: 5 -0.134146737957E+04 0.11117E-04 -0.27832E-04 1536 0.249E-02 585 F= -.13595200E+04 E0= -.13595200E+04 d E =-.606133E-02 trial-energy change: -0.006061 1 .order -0.006296 -0.007723 -0.004870 step: 0.6190(harm= 0.6190) dis= 0.01574 next Energy= -1359.524352 (dE=-0.105E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134145527537E+04 0.12115E-01 -0.10193E+01 1408 0.378E+00 0.867E-01 DAV: 2 -0.134147661983E+04 -0.21344E-01 -0.23884E-01 1632 0.553E-01 0.403E-01 DAV: 3 -0.134147547193E+04 0.11479E-02 -0.47858E-03 1760 0.101E-01 0.241E-01 DAV: 4 -0.134147524044E+04 0.23150E-03 -0.47260E-03 1568 0.949E-02 0.962E-02 DAV: 5 -0.134147520193E+04 0.38506E-04 -0.80980E-04 1760 0.418E-02 586 F= -.13595227E+04 E0= -.13595227E+04 d E =-.883838E-02 curvature: -4.70 expect dE=-0.224E+00 dE for cont linesearch -0.168E-03 trial: gam= 1.19883 g(F)= 0.477E-01 g(S)= 0.000E+00 ort =-0.429E-02 (trialstep = 0.203E+00) search vector abs. value= 0.775E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134147700392E+04 -0.17635E-02 -0.40912E+00 1408 0.240E+00 0.565E-01 DAV: 2 -0.134148559666E+04 -0.85927E-02 -0.94809E-02 1600 0.351E-01 0.264E-01 DAV: 3 -0.134148513134E+04 0.46532E-03 -0.19316E-03 1728 0.658E-02 0.160E-01 DAV: 4 -0.134148506542E+04 0.65913E-04 -0.22423E-03 1568 0.676E-02 0.638E-02 DAV: 5 -0.134148504521E+04 0.20216E-04 -0.39678E-04 1600 0.293E-02 587 F= -.13595294E+04 E0= -.13595294E+04 d E =-.670521E-02 trial-energy change: -0.006705 1 .order -0.006894 -0.008642 -0.005145 step: 0.5019(harm= 0.5019) dis= 0.01525 next Energy= -1359.533415 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134147645753E+04 0.86079E-02 -0.88652E+00 1408 0.354E+00 0.830E-01 DAV: 2 -0.134149507994E+04 -0.18622E-01 -0.20583E-01 1568 0.515E-01 0.395E-01 DAV: 3 -0.134149402802E+04 0.10519E-02 -0.42199E-03 1760 0.964E-02 0.241E-01 DAV: 4 -0.134149380938E+04 0.21864E-03 -0.48614E-03 1600 0.997E-02 0.933E-02 DAV: 5 -0.134149375493E+04 0.54452E-04 -0.86586E-04 1664 0.428E-02 588 F= -.13595336E+04 E0= -.13595336E+04 d E =-.108299E-01 curvature: -4.57 expect dE=-0.162E+00 dE for cont linesearch -0.469E-05 trial: gam= 0.61663 g(F)= 0.354E-01 g(S)= 0.000E+00 ort = 0.892E-03 (trialstep = 0.263E+00) search vector abs. value= 0.331E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134149664433E+04 -0.28349E-02 -0.29181E+00 1408 0.201E+00 0.602E-01 DAV: 2 -0.134150291244E+04 -0.62681E-02 -0.71030E-02 1632 0.306E-01 0.294E-01 DAV: 3 -0.134150245239E+04 0.46005E-03 -0.16644E-03 1696 0.626E-02 0.166E-01 DAV: 4 -0.134150241252E+04 0.39869E-04 -0.14288E-03 1632 0.514E-02 0.592E-02 DAV: 5 -0.134150240237E+04 0.10150E-04 -0.27478E-04 1568 0.258E-02 589 F= -.13595402E+04 E0= -.13595402E+04 d E =-.665329E-02 trial-energy change: -0.006653 1 .order -0.006549 -0.009451 -0.003648 step: 0.4281(harm= 0.4281) dis= 0.00857 next Energy= -1359.541263 (dE=-0.770E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134150232698E+04 0.85535E-04 -0.11520E+00 1408 0.127E+00 0.376E-01 DAV: 2 -0.134150476707E+04 -0.24401E-02 -0.27517E-02 1632 0.191E-01 0.182E-01 DAV: 3 -0.134150458590E+04 0.18117E-03 -0.62728E-04 1600 0.382E-02 0.102E-01 DAV: 4 -0.134150456749E+04 0.18406E-04 -0.51587E-04 1536 0.313E-02 590 F= -.13595411E+04 E0= -.13595411E+04 d E =-.757019E-02 curvature: -1.97 expect dE=-0.414E-01 dE for cont linesearch -0.229E-03 ZBRENT: interpolating opt : 0.3771 next Energy= -1359.541296 (dE=-0.773E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134150399316E+04 0.59274E-03 -0.10883E-01 1472 0.391E-01 0.106E-01 DAV: 2 -0.134150422581E+04 -0.23264E-03 -0.24445E-03 1632 0.571E-02 0.476E-02 DAV: 3 -0.134150421787E+04 0.79309E-05 -0.44084E-05 1088 0.103E-02 591 F= -.13595412E+04 E0= -.13595412E+04 d E =-.760563E-02 curvature: -1.36 expect dE=-0.215E-01 dE for cont linesearch -0.400E-04 trial: gam= 0.43557 g(F)= 0.158E-01 g(S)= 0.000E+00 ort = 0.312E-02 (trialstep = 0.286E+00) search vector abs. value= 0.813E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134150734703E+04 -0.31212E-02 -0.78769E-01 1408 0.105E+00 0.284E-01 DAV: 2 -0.134150897474E+04 -0.16277E-02 -0.18932E-02 1632 0.159E-01 0.139E-01 DAV: 3 -0.134150886578E+04 0.10896E-03 -0.43268E-04 1568 0.307E-02 0.796E-02 DAV: 4 -0.134150884289E+04 0.22888E-04 -0.33718E-04 1440 0.257E-02 592 F= -.13595450E+04 E0= -.13595450E+04 d E =-.382775E-02 trial-energy change: -0.003828 1 .order -0.003766 -0.004905 -0.002627 step: 0.6152(harm= 0.6152) dis= 0.00598 next Energy= -1359.546454 (dE=-0.528E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134151000728E+04 -0.11415E-02 -0.10445E+00 1408 0.121E+00 0.336E-01 DAV: 2 -0.134151212922E+04 -0.21219E-02 -0.25352E-02 1664 0.185E-01 0.166E-01 DAV: 3 -0.134151197948E+04 0.14974E-03 -0.62438E-04 1664 0.370E-02 0.939E-02 DAV: 4 -0.134151194897E+04 0.30517E-04 -0.48297E-04 1472 0.302E-02 593 F= -.13595472E+04 E0= -.13595472E+04 d E =-.601464E-02 curvature: -1.46 expect dE=-0.252E-01 dE for cont linesearch -0.726E-04 trial: gam= 1.02821 g(F)= 0.173E-01 g(S)= 0.000E+00 ort = 0.201E-02 (trialstep = 0.266E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134151638251E+04 -0.44030E-02 -0.90532E-01 1408 0.112E+00 0.368E-01 DAV: 2 -0.134151828201E+04 -0.18995E-02 -0.22009E-02 1696 0.171E-01 0.152E-01 DAV: 3 -0.134151814007E+04 0.14194E-03 -0.53664E-04 1632 0.353E-02 0.852E-02 DAV: 4 -0.134151813024E+04 0.98309E-05 -0.46733E-04 1504 0.296E-02 594 F= -.13595518E+04 E0= -.13595518E+04 d E =-.464486E-02 trial-energy change: -0.004645 1 .order -0.004214 -0.005159 -0.003269 step: 0.4135(harm= 0.7264) dis= 0.00455 next Energy= -1359.552810 (dE=-0.562E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134152023013E+04 -0.20901E-02 -0.27915E-01 1408 0.623E-01 0.212E-01 DAV: 2 -0.134152081967E+04 -0.58955E-03 -0.69370E-03 1664 0.958E-02 0.910E-02 DAV: 3 -0.134152077330E+04 0.46375E-04 -0.16186E-04 1248 0.207E-02 595 F= -.13595536E+04 E0= -.13595536E+04 d E =-.643832E-02 curvature: -1.08 expect dE=-0.921E-02 dE for cont linesearch -0.106E-02 ZBRENT: increasing intervall opt : 0.7080 next Energy= -1359.556046 (dE=-0.886E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134152226175E+04 -0.14421E-02 -0.10951E+00 1408 0.124E+00 0.410E-01 DAV: 2 -0.134152442926E+04 -0.21675E-02 -0.25413E-02 1632 0.184E-01 0.167E-01 DAV: 3 -0.134152429563E+04 0.13363E-03 -0.65605E-04 1664 0.370E-02 0.935E-02 DAV: 4 -0.134152427166E+04 0.23973E-04 -0.51196E-04 1504 0.331E-02 596 F= -.13595554E+04 E0= -.13595554E+04 d E =-.823856E-02 curvature: -2.48 expect dE=-0.525E-01 dE for cont linesearch -0.155E-05 trial: gam= 1.44515 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.260E-03 (trialstep = 0.155E+00) search vector abs. value= 0.246E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134152717287E+04 -0.28772E-02 -0.68095E-01 1408 0.961E-01 0.255E-01 DAV: 2 -0.134152859171E+04 -0.14188E-02 -0.16185E-02 1600 0.145E-01 0.123E-01 DAV: 3 -0.134152849417E+04 0.97544E-04 -0.35634E-04 1568 0.295E-02 597 F= -.13595587E+04 E0= -.13595587E+04 d E =-.326539E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003265 1 .order -0.003055 -0.003339 -0.002771 step: 0.6185(harm= 0.9093) dis= 0.01058 next Energy= -1359.565245 (dE=-0.982E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134152482047E+04 0.37712E-02 -0.60675E+00 1408 0.287E+00 0.756E-01 DAV: 2 -0.134153709436E+04 -0.12274E-01 -0.13845E-01 1568 0.423E-01 0.361E-01 DAV: 3 -0.134153626437E+04 0.82999E-03 -0.30709E-03 1728 0.830E-02 0.205E-01 DAV: 4 -0.134153609433E+04 0.17004E-03 -0.27725E-03 1568 0.759E-02 0.730E-02 DAV: 5 -0.134153606174E+04 0.32584E-04 -0.51264E-04 1664 0.348E-02 598 F= -.13595634E+04 E0= -.13595634E+04 d E =-.795838E-02 curvature: -4.42 expect dE=-0.131E+00 dE for cont linesearch -0.351E-04 trial: gam= 1.37802 g(F)= 0.296E-01 g(S)= 0.000E+00 ort = 0.140E-02 (trialstep = 0.122E+00) search vector abs. value= 0.501E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134153861723E+04 -0.25229E-02 -0.85868E-01 1408 0.108E+00 0.242E-01 DAV: 2 -0.134154039794E+04 -0.17807E-02 -0.19523E-02 1600 0.158E-01 0.116E-01 DAV: 3 -0.134154029458E+04 0.10336E-03 -0.36254E-04 1568 0.297E-02 0.689E-02 DAV: 4 -0.134154028409E+04 0.10493E-04 -0.43630E-04 1472 0.303E-02 599 F= -.13595669E+04 E0= -.13595669E+04 d E =-.349398E-02 trial-energy change: -0.003494 1 .order -0.003237 -0.003836 -0.002637 step: 0.3890(harm= 0.3890) dis= 0.00944 next Energy= -1359.569522 (dE=-0.614E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134153908167E+04 0.12129E-02 -0.41778E+00 1408 0.239E+00 0.532E-01 DAV: 2 -0.134154763179E+04 -0.85501E-02 -0.94499E-02 1568 0.348E-01 0.265E-01 DAV: 3 -0.134154711373E+04 0.51806E-03 -0.18187E-03 1760 0.642E-02 0.157E-01 DAV: 4 -0.134154701625E+04 0.97481E-04 -0.21078E-03 1536 0.646E-02 0.618E-02 DAV: 5 -0.134154699180E+04 0.24448E-04 -0.36950E-04 1600 0.288E-02 600 F= -.13595720E+04 E0= -.13595720E+04 d E =-.859368E-02 curvature: -3.09 expect dE=-0.551E-01 dE for cont linesearch -0.119E-02 ZBRENT: increasing intervall opt : 0.9239 next Energy= -1359.575245 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134151873018E+04 0.28286E-01 -0.16654E+01 1408 0.478E+00 0.105E+00 DAV: 2 -0.134155339627E+04 -0.34666E-01 -0.37954E-01 1568 0.694E-01 0.523E-01 DAV: 3 -0.134155132186E+04 0.20744E-02 -0.71177E-03 1760 0.127E-01 0.312E-01 DAV: 4 -0.134155089477E+04 0.42709E-03 -0.82956E-03 1568 0.127E-01 0.122E-01 DAV: 5 -0.134155078864E+04 0.10613E-03 -0.14479E-03 1728 0.562E-02 0.707E-02 DAV: 6 -0.134155078254E+04 0.61007E-05 -0.50429E-04 1472 0.293E-02 601 F= -.13595725E+04 E0= -.13595725E+04 d E =-.914439E-02 curvature: -8.48 expect dE=-0.537E+00 dE for cont linesearch -0.294E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6636 next Energy= -1359.574244 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134154329190E+04 0.74967E-02 -0.39424E+00 1408 0.232E+00 0.502E-01 DAV: 2 -0.134155115646E+04 -0.78646E-02 -0.85837E-02 1536 0.334E-01 0.251E-01 DAV: 3 -0.134155071331E+04 0.44315E-03 -0.15976E-03 1696 0.592E-02 0.148E-01 DAV: 4 -0.134155064550E+04 0.67807E-04 -0.17699E-03 1536 0.591E-02 0.550E-02 DAV: 5 -0.134155063610E+04 0.93951E-05 -0.30917E-04 1632 0.257E-02 602 F= -.13595740E+04 E0= -.13595740E+04 d E =-.105787E-01 curvature: -4.95 expect dE=-0.162E+00 dE for cont linesearch -0.315E-05 trial: gam= 0.99880 g(F)= 0.327E-01 g(S)= 0.000E+00 ort = 0.565E-03 (trialstep = 0.216E+00) search vector abs. value= 0.534E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134155220865E+04 -0.15631E-02 -0.30151E+00 1408 0.200E+00 0.462E-01 DAV: 2 -0.134155823366E+04 -0.60250E-02 -0.66673E-02 1600 0.291E-01 0.225E-01 DAV: 3 -0.134155788512E+04 0.34854E-03 -0.12437E-03 1760 0.521E-02 0.132E-01 DAV: 4 -0.134155780973E+04 0.75390E-04 -0.11955E-03 1536 0.483E-02 0.446E-02 DAV: 5 -0.134155780370E+04 0.60309E-05 -0.19394E-04 1408 0.212E-02 603 F= -.13595798E+04 E0= -.13595798E+04 d E =-.580224E-02 trial-energy change: -0.005802 1 .order -0.005774 -0.007185 -0.004362 step: 0.5496(harm= 0.5496) dis= 0.01390 next Energy= -1359.583108 (dE=-0.914E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134154939967E+04 0.84101E-02 -0.71854E+00 1408 0.309E+00 0.725E-01 DAV: 2 -0.134156413574E+04 -0.14736E-01 -0.16282E-01 1568 0.453E-01 0.349E-01 DAV: 3 -0.134156329940E+04 0.83634E-03 -0.30391E-03 1760 0.837E-02 0.206E-01 DAV: 4 -0.134156315702E+04 0.14238E-03 -0.31713E-03 1536 0.779E-02 0.750E-02 DAV: 5 -0.134156312411E+04 0.32908E-04 -0.55778E-04 1664 0.351E-02 604 F= -.13595830E+04 E0= -.13595830E+04 d E =-.901058E-02 curvature: -4.41 expect dE=-0.150E+00 dE for cont linesearch -0.942E-05 trial: gam= 1.04380 g(F)= 0.340E-01 g(S)= 0.000E+00 ort =-0.107E-02 (trialstep = 0.246E+00) search vector abs. value= 0.613E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134156195709E+04 0.11999E-02 -0.46513E+00 1408 0.242E+00 0.579E-01 DAV: 2 -0.134157138816E+04 -0.94311E-02 -0.10455E-01 1600 0.354E-01 0.266E-01 DAV: 3 -0.134157084993E+04 0.53824E-03 -0.19281E-03 1728 0.644E-02 0.155E-01 DAV: 4 -0.134157075576E+04 0.94166E-04 -0.18528E-03 1568 0.582E-02 0.578E-02 DAV: 5 -0.134157073930E+04 0.16463E-04 -0.31790E-04 1632 0.268E-02 605 F= -.13595894E+04 E0= -.13595894E+04 d E =-.645817E-02 trial-energy change: -0.006458 1 .order -0.006475 -0.008086 -0.004864 step: 0.6175(harm= 0.6175) dis= 0.01736 next Energy= -1359.593121 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134155611986E+04 0.14636E-01 -0.10605E+01 1408 0.366E+00 0.871E-01 DAV: 2 -0.134157765050E+04 -0.21531E-01 -0.23902E-01 1568 0.535E-01 0.402E-01 DAV: 3 -0.134157643381E+04 0.12167E-02 -0.45089E-03 1728 0.976E-02 0.235E-01 DAV: 4 -0.134157617128E+04 0.26252E-03 -0.43515E-03 1568 0.898E-02 0.877E-02 DAV: 5 -0.134157612868E+04 0.42603E-04 -0.72920E-04 1696 0.400E-02 606 F= -.13595931E+04 E0= -.13595931E+04 d E =-.101261E-01 curvature: -5.76 expect dE=-0.237E+00 dE for cont linesearch -0.133E-04 trial: gam= 1.03924 g(F)= 0.412E-01 g(S)= 0.000E+00 ort = 0.119E-02 (trialstep = 0.278E+00) search vector abs. value= 0.706E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134157363148E+04 0.25398E-02 -0.66850E+00 1408 0.289E+00 0.721E-01 DAV: 2 -0.134158715072E+04 -0.13519E-01 -0.14763E-01 1568 0.415E-01 0.314E-01 DAV: 3 -0.134158640385E+04 0.74686E-03 -0.27930E-03 1728 0.762E-02 0.184E-01 DAV: 4 -0.134158629453E+04 0.10932E-03 -0.30214E-03 1600 0.759E-02 0.706E-02 DAV: 5 -0.134158626352E+04 0.31013E-04 -0.52015E-04 1600 0.332E-02 607 F= -.13596019E+04 E0= -.13596019E+04 d E =-.879474E-02 trial-energy change: -0.008795 1 .order -0.008997 -0.011811 -0.006182 step: 0.5838(harm= 0.5838) dis= 0.01794 next Energy= -1359.605492 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134157677489E+04 0.95196E-02 -0.80802E+00 1408 0.319E+00 0.796E-01 DAV: 2 -0.134159309327E+04 -0.16318E-01 -0.17851E-01 1568 0.457E-01 0.347E-01 DAV: 3 -0.134159217531E+04 0.91796E-03 -0.34115E-03 1728 0.840E-02 0.203E-01 DAV: 4 -0.134159202515E+04 0.15016E-03 -0.37026E-03 1536 0.842E-02 0.780E-02 DAV: 5 -0.134159198686E+04 0.38290E-04 -0.64118E-04 1664 0.366E-02 608 F= -.13596062E+04 E0= -.13596062E+04 d E =-.130766E-01 curvature: -4.86 expect dE=-0.218E+00 dE for cont linesearch -0.355E-03 trial: gam= 1.01812 g(F)= 0.450E-01 g(S)= 0.000E+00 ort = 0.718E-02 (trialstep = 0.303E+00) search vector abs. value= 0.792E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134159001690E+04 0.20083E-02 -0.88997E+00 1408 0.328E+00 0.791E-01 DAV: 2 -0.134160799426E+04 -0.17977E-01 -0.19810E-01 1568 0.479E-01 0.362E-01 DAV: 3 -0.134160705052E+04 0.94374E-03 -0.37801E-03 1696 0.887E-02 0.214E-01 DAV: 4 -0.134160691986E+04 0.13066E-03 -0.40071E-03 1568 0.856E-02 0.845E-02 DAV: 5 -0.134160687322E+04 0.46647E-04 -0.68290E-04 1600 0.388E-02 609 F= -.13596198E+04 E0= -.13596198E+04 d E =-.136150E-01 trial-energy change: -0.013615 1 .order -0.013549 -0.015823 -0.011276 step: 1.0535(harm= 1.0535) dis= 0.03528 next Energy= -1359.633708 (dE=-0.275E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134151222219E+04 0.94698E-01 -0.54667E+01 1408 0.812E+00 0.196E+00 DAV: 2 -0.134162778876E+04 -0.11557E+00 -0.12721E+00 1600 0.120E+00 0.916E-01 DAV: 3 -0.134162122172E+04 0.65670E-02 -0.24856E-02 1696 0.225E-01 0.540E-01 DAV: 4 -0.134162011800E+04 0.11037E-02 -0.25548E-02 1536 0.212E-01 0.214E-01 DAV: 5 -0.134161977182E+04 0.34618E-03 -0.42042E-03 1728 0.969E-02 0.116E-01 DAV: 6 -0.134161982064E+04 -0.48825E-04 -0.16971E-03 1568 0.507E-02 0.476E-02 DAV: 7 -0.134161983967E+04 -0.19024E-04 -0.10513E-04 1216 0.175E-02 610 F= -.13596297E+04 E0= -.13596297E+04 d E =-.235700E-01 curvature: -7.98 expect dE=-0.953E+00 dE for cont linesearch -0.131E-02 ZBRENT: interpolating opt : 0.8774 next Energy= -1359.630751 (dE=-0.246E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134161458117E+04 0.52395E-02 -0.30144E+00 1408 0.190E+00 0.450E-01 DAV: 2 -0.134162048794E+04 -0.59068E-02 -0.64515E-02 1568 0.276E-01 0.210E-01 DAV: 3 -0.134162022926E+04 0.25867E-03 -0.11858E-03 1696 0.489E-02 0.124E-01 DAV: 4 -0.134162023053E+04 -0.12667E-05 -0.12242E-03 1568 0.480E-02 0.454E-02 DAV: 5 -0.134162023068E+04 -0.15140E-06 -0.20609E-04 1376 0.215E-02 611 F= -.13596308E+04 E0= -.13596308E+04 d E =-.246493E-01 curvature: -6.11 expect dE=-0.480E+00 dE for cont linesearch -0.414E-04 trial: gam= 2.01527 g(F)= 0.787E-01 g(S)= 0.000E+00 ort = 0.232E-02 (trialstep = 0.100E+00) search vector abs. value= 0.330E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134162002220E+04 0.20833E-03 -0.41933E+00 1408 0.220E+00 0.486E-01 DAV: 2 -0.134162817631E+04 -0.81541E-02 -0.90582E-02 1600 0.320E-01 0.246E-01 DAV: 3 -0.134162774967E+04 0.42664E-03 -0.16164E-03 1728 0.547E-02 0.144E-01 DAV: 4 -0.134162765376E+04 0.95916E-04 -0.14218E-03 1568 0.497E-02 0.515E-02 DAV: 5 -0.134162764858E+04 0.51819E-05 -0.22815E-04 1440 0.234E-02 612 F= -.13596381E+04 E0= -.13596381E+04 d E =-.722609E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007226 1 .order -0.007400 -0.008341 -0.006459 step: 0.4004(harm= 0.4435) dis= 0.02714 next Energy= -1359.649305 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134157141687E+04 0.56237E-01 -0.37640E+01 1408 0.659E+00 0.149E+00 DAV: 2 -0.134164921401E+04 -0.77797E-01 -0.86334E-01 1568 0.971E-01 0.750E-01 DAV: 3 -0.134164495766E+04 0.42564E-02 -0.15685E-02 1664 0.174E-01 0.442E-01 DAV: 4 -0.134164412195E+04 0.83571E-03 -0.15474E-02 1568 0.160E-01 0.172E-01 DAV: 5 -0.134164394391E+04 0.17804E-03 -0.25496E-03 1696 0.763E-02 0.821E-02 DAV: 6 -0.134164401104E+04 -0.67131E-04 -0.84045E-04 1472 0.358E-02 613 F= -.13596539E+04 E0= -.13596539E+04 d E =-.231168E-01 curvature: -8.65 expect dE=-0.494E+00 dE for cont linesearch -0.395E-02 ZBRENT: increasing intervall opt : 1.0010 next Energy= -1359.661841 (dE=-0.310E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134133508507E+04 0.30886E+00 -0.15010E+02 1408 0.131E+01 0.303E+00 DAV: 2 -0.134167645730E+04 -0.34137E+00 -0.38072E+00 1568 0.197E+00 0.155E+00 DAV: 3 -0.134165680622E+04 0.19651E-01 -0.72747E-02 1664 0.370E-01 0.924E-01 DAV: 4 -0.134165290009E+04 0.39061E-02 -0.73064E-02 1600 0.337E-01 0.374E-01 DAV: 5 -0.134165190109E+04 0.99900E-03 -0.11060E-02 1728 0.159E-01 0.179E-01 DAV: 6 -0.134165214960E+04 -0.24851E-03 -0.40025E-03 1504 0.766E-02 0.717E-02 DAV: 7 -0.134165218424E+04 -0.34645E-04 -0.29644E-04 1440 0.263E-02 614 F= -.13596616E+04 E0= -.13596616E+04 d E =-.308123E-01 curvature: -17.30 expect dE=-0.403E+01 dE for cont linesearch -0.142E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8221 next Energy= -1359.663112 (dE=-0.323E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134162916658E+04 0.22983E-01 -0.13382E+01 1408 0.393E+00 0.866E-01 DAV: 2 -0.134165487368E+04 -0.25707E-01 -0.28219E-01 1600 0.568E-01 0.434E-01 DAV: 3 -0.134165370682E+04 0.11669E-02 -0.48062E-03 1696 0.960E-02 0.253E-01 DAV: 4 -0.134165353463E+04 0.17218E-03 -0.43051E-03 1600 0.874E-02 0.920E-02 DAV: 5 -0.134165353826E+04 -0.36217E-05 -0.80523E-04 1664 0.421E-02 615 F= -.13596631E+04 E0= -.13596631E+04 d E =-.322438E-01 curvature: -17.93 expect dE=-0.280E+01 dE for cont linesearch -0.693E-04 trial: gam= 1.95992 g(F)= 0.156E+00 g(S)= 0.000E+00 ort = 0.357E-02 (trialstep = 0.628E-01) search vector abs. value= 0.129E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134165163209E+04 0.19025E-02 -0.64561E+00 1408 0.275E+00 0.569E-01 DAV: 2 -0.134166416436E+04 -0.12532E-01 -0.13790E-01 1568 0.392E-01 0.292E-01 DAV: 3 -0.134166351553E+04 0.64883E-03 -0.24694E-03 1728 0.669E-02 0.179E-01 DAV: 4 -0.134166334828E+04 0.16725E-03 -0.29086E-03 1568 0.737E-02 0.667E-02 DAV: 5 -0.134166332795E+04 0.20329E-04 -0.48345E-04 1632 0.311E-02 616 F= -.13596728E+04 E0= -.13596728E+04 d E =-.976173E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009762 1 .order -0.009661 -0.010248 -0.009073 step: 0.2512(harm= 0.5474) dis= 0.03389 next Energy= -1359.707733 (dE=-0.447E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134157098571E+04 0.92363E-01 -0.57818E+01 1408 0.823E+00 0.176E+00 DAV: 2 -0.134169187319E+04 -0.12089E+00 -0.13330E+00 1504 0.119E+00 0.891E-01 DAV: 3 -0.134168548418E+04 0.63890E-02 -0.24359E-02 1664 0.215E-01 0.546E-01 DAV: 4 -0.134168421348E+04 0.12707E-02 -0.30224E-02 1536 0.231E-01 0.224E-01 DAV: 5 -0.134168379359E+04 0.41989E-03 -0.46884E-03 1664 0.988E-02 0.142E-01 DAV: 6 -0.134168371167E+04 0.81927E-04 -0.23138E-03 1536 0.597E-02 0.480E-02 DAV: 7 -0.134168372345E+04 -0.11785E-04 -0.16598E-04 1344 0.198E-02 617 F= -.13596933E+04 E0= -.13596933E+04 d E =-.302332E-01 curvature: -13.51 expect dE=-0.118E+01 dE for cont linesearch -0.546E-02 ZBRENT: increasing intervall opt : 0.6281 next Energy= -1359.693184 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134117742609E+04 0.50629E+00 -0.22995E+02 1408 0.164E+01 0.362E+00 DAV: 2 -0.134172733729E+04 -0.54991E+00 -0.61058E+00 1536 0.247E+00 0.188E+00 DAV: 3 -0.134169508312E+04 0.32254E-01 -0.12074E-01 1696 0.466E-01 0.116E+00 DAV: 4 -0.134168920150E+04 0.58816E-02 -0.14853E-01 1568 0.490E-01 0.502E-01 DAV: 5 -0.134168679402E+04 0.24075E-02 -0.21139E-02 1664 0.210E-01 0.304E-01 DAV: 6 -0.134168643924E+04 0.35478E-03 -0.10786E-02 1600 0.127E-01 0.100E-01 DAV: 7 -0.134168645800E+04 -0.18764E-04 -0.89203E-04 1568 0.442E-02 618 F= -.13596969E+04 E0= -.13596969E+04 d E =-.338209E-01 curvature: 0.30 expect dE= 0.583E-01 dE for cont linesearch 0.397E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4901 next Energy= -1359.699760 (dE=-0.367E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134163682261E+04 0.49617E-01 -0.31115E+01 1408 0.602E+00 0.124E+00 DAV: 2 -0.134169569600E+04 -0.58873E-01 -0.64197E-01 1536 0.863E-01 0.627E-01 DAV: 3 -0.134169303022E+04 0.26658E-02 -0.10813E-02 1696 0.142E-01 0.381E-01 DAV: 4 -0.134169243732E+04 0.59290E-03 -0.11767E-02 1568 0.154E-01 0.133E-01 DAV: 5 -0.134169240307E+04 0.34247E-04 -0.21723E-03 1664 0.656E-02 0.861E-02 DAV: 6 -0.134169241229E+04 -0.92169E-05 -0.81106E-04 1568 0.352E-02 619 F= -.13597024E+04 E0= -.13597024E+04 d E =-.393570E-01 curvature: -21.31 expect dE=-0.272E+01 dE for cont linesearch -0.250E-04 trial: gam= 0.58349 g(F)= 0.128E+00 g(S)= 0.000E+00 ort = 0.388E-02 (trialstep = 0.148E+00) search vector abs. value= 0.451E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134168578847E+04 0.66146E-02 -0.12012E+01 1408 0.375E+00 0.826E-01 DAV: 2 -0.134170962416E+04 -0.23836E-01 -0.25753E-01 1568 0.541E-01 0.415E-01 DAV: 3 -0.134170824829E+04 0.13759E-02 -0.45515E-03 1728 0.957E-02 0.248E-01 DAV: 4 -0.134170799155E+04 0.25674E-03 -0.52939E-03 1568 0.998E-02 0.916E-02 DAV: 5 -0.134170792664E+04 0.64905E-04 -0.90394E-04 1664 0.438E-02 620 F= -.13597181E+04 E0= -.13597181E+04 d E =-.156698E-01 trial-energy change: -0.015670 1 .order -0.016369 -0.019247 -0.013490 step: 0.4957(harm= 0.4957) dis= 0.04134 next Energy= -1359.734600 (dE=-0.322E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134159406236E+04 0.11393E+00 -0.65923E+01 1408 0.883E+00 0.199E+00 DAV: 2 -0.134173538413E+04 -0.14132E+00 -0.15259E+00 1536 0.130E+00 0.100E+00 DAV: 3 -0.134172705521E+04 0.83289E-02 -0.28229E-02 1664 0.237E-01 0.597E-01 DAV: 4 -0.134172578451E+04 0.12707E-02 -0.32807E-02 1536 0.242E-01 0.235E-01 DAV: 5 -0.134172525777E+04 0.52675E-03 -0.53206E-03 1728 0.108E-01 0.139E-01 DAV: 6 -0.134172525148E+04 0.62841E-05 -0.24496E-03 1568 0.605E-02 0.506E-02 DAV: 7 -0.134172526716E+04 -0.15675E-04 -0.17393E-04 1376 0.223E-02 621 F= -.13597360E+04 E0= -.13597360E+04 d E =-.335685E-01 curvature: -8.61 expect dE=-0.108E+01 dE for cont linesearch -0.632E-03 trial: gam= 0.81828 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.182E-01 (trialstep = 0.218E+00) search vector abs. value= 0.317E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134171408604E+04 0.11165E-01 -0.19057E+01 1408 0.468E+00 0.114E+00 DAV: 2 -0.134175354622E+04 -0.39460E-01 -0.43237E-01 1568 0.699E-01 0.536E-01 DAV: 3 -0.134175120127E+04 0.23449E-02 -0.77639E-03 1760 0.126E-01 0.306E-01 DAV: 4 -0.134175081459E+04 0.38668E-03 -0.73394E-03 1568 0.110E-01 0.114E-01 DAV: 5 -0.134175073845E+04 0.76142E-04 -0.12281E-03 1696 0.536E-02 0.588E-02 DAV: 6 -0.134175080094E+04 -0.62494E-04 -0.43056E-04 1504 0.257E-02 622 F= -.13597626E+04 E0= -.13597626E+04 d E =-.265764E-01 trial-energy change: -0.026576 1 .order -0.025219 -0.030452 -0.019986 step: 0.3912(harm= 0.6336) dis= 0.02655 next Energy= -1359.771217 (dE=-0.352E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134174015930E+04 0.10579E-01 -0.12110E+01 1408 0.373E+00 0.915E-01 DAV: 2 -0.134176516007E+04 -0.25001E-01 -0.27373E-01 1568 0.555E-01 0.427E-01 DAV: 3 -0.134176370945E+04 0.14506E-02 -0.47991E-03 1760 0.986E-02 0.243E-01 DAV: 4 -0.134176348291E+04 0.22654E-03 -0.45199E-03 1600 0.863E-02 0.893E-02 DAV: 5 -0.134176344384E+04 0.39066E-04 -0.76770E-04 1696 0.423E-02 623 F= -.13597761E+04 E0= -.13597761E+04 d E =-.401099E-01 curvature: -4.75 expect dE=-0.291E+00 dE for cont linesearch -0.520E-02 ZBRENT: increasing intervall opt : 0.7381 next Energy= -1359.785175 (dE=-0.492E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134167548270E+04 0.88000E-01 -0.48222E+01 1408 0.743E+00 0.184E+00 DAV: 2 -0.134177981962E+04 -0.10434E+00 -0.11472E+00 1568 0.112E+00 0.870E-01 DAV: 3 -0.134177342231E+04 0.63973E-02 -0.21309E-02 1696 0.206E-01 0.497E-01 DAV: 4 -0.134177241959E+04 0.10027E-02 -0.20359E-02 1632 0.179E-01 0.191E-01 DAV: 5 -0.134177212944E+04 0.29015E-03 -0.33747E-03 1792 0.881E-02 0.964E-02 DAV: 6 -0.134177223782E+04 -0.10839E-03 -0.11254E-03 1536 0.403E-02 0.426E-02 DAV: 7 -0.134177226315E+04 -0.25323E-04 -0.79124E-05 1248 0.139E-02 624 F= -.13597869E+04 E0= -.13597869E+04 d E =-.508614E-01 curvature: -8.28 expect dE=-0.162E+01 dE for cont linesearch -0.135E-03 trial: gam= 1.93744 g(F)= 0.196E+00 g(S)= 0.000E+00 ort =-0.718E-02 (trialstep = 0.845E-01) search vector abs. value= 0.121E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134176518629E+04 0.70515E-02 -0.11121E+01 1408 0.353E+00 0.768E-01 DAV: 2 -0.134178787294E+04 -0.22687E-01 -0.24955E-01 1504 0.520E-01 0.380E-01 DAV: 3 -0.134178668224E+04 0.11907E-02 -0.42336E-03 1728 0.892E-02 0.232E-01 DAV: 4 -0.134178646029E+04 0.22195E-03 -0.50043E-03 1600 0.932E-02 0.885E-02 DAV: 5 -0.134178642698E+04 0.33312E-04 -0.79886E-04 1664 0.403E-02 625 F= -.13598018E+04 E0= -.13598018E+04 d E =-.149420E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.014942 1 .order -0.014768 -0.015407 -0.014129 step: 0.3382(harm= 1.0194) dis= 0.04490 next Energy= -1359.879742 (dE=-0.929E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134160953518E+04 0.17693E+00 -0.99414E+01 1408 0.106E+01 0.236E+00 DAV: 2 -0.134183389031E+04 -0.22436E+00 -0.24871E+00 1536 0.160E+00 0.119E+00 DAV: 3 -0.134182108623E+04 0.12804E-01 -0.46127E-02 1664 0.289E-01 0.725E-01 DAV: 4 -0.134181877179E+04 0.23144E-02 -0.55566E-02 1568 0.297E-01 0.305E-01 DAV: 5 -0.134181791511E+04 0.85668E-03 -0.82050E-03 1728 0.130E-01 0.178E-01 DAV: 6 -0.134181787541E+04 0.39703E-04 -0.40445E-03 1568 0.772E-02 0.614E-02 DAV: 7 -0.134181790045E+04 -0.25046E-04 -0.29772E-04 1472 0.254E-02 626 F= -.13598358E+04 E0= -.13598358E+04 d E =-.489819E-01 curvature: -15.85 expect dE=-0.233E+01 dE for cont linesearch -0.147E-01 ZBRENT: increasing intervall opt : 0.8454 next Energy= -1359.858485 (dE=-0.716E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134080456841E+04 0.10133E+01 -0.39307E+02 1408 0.210E+01 0.495E+00 DAV: 2 -0.134190655454E+04 -0.11020E+01 -0.12316E+01 1536 0.332E+00 0.261E+00 DAV: 3 -0.134183514776E+04 0.71407E-01 -0.25166E-01 1696 0.642E-01 0.158E+00 DAV: 4 -0.134182374700E+04 0.11401E-01 -0.29284E-01 1600 0.641E-01 0.700E-01 DAV: 5 -0.134181866280E+04 0.50842E-02 -0.38513E-02 1728 0.282E-01 0.377E-01 DAV: 6 -0.134181849607E+04 0.16673E-03 -0.18047E-02 1600 0.160E-01 0.127E-01 DAV: 7 -0.134181853516E+04 -0.39087E-04 -0.16166E-03 1664 0.558E-02 0.857E-02 DAV: 8 -0.134181864587E+04 -0.11071E-03 -0.29677E-04 1408 0.241E-02 0.512E-02 DAV: 9 -0.134181881210E+04 -0.16623E-03 -0.15621E-04 1216 0.175E-02 0.187E-02 DAV: 10 -0.134181892788E+04 -0.11578E-03 -0.29152E-05 1120 0.111E-02 0.994E-03 DAV: 11 -0.134181905555E+04 -0.12767E-03 -0.25795E-05 1088 0.895E-03 0.705E-03 DAV: 12 -0.134181921779E+04 -0.16224E-03 -0.12758E-05 1088 0.801E-03 0.479E-03 DAV: 13 -0.134181930334E+04 -0.85549E-04 -0.98526E-06 1088 0.518E-03 627 F= -.13598430E+04 E0= -.13598430E+04 d E =-.560960E-01 curvature: -24.41 expect dE=-0.866E+01 dE for cont linesearch -0.120E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6317 next Energy= -1359.851189 (dE=-0.643E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134169947153E+04 0.11975E+00 -0.70973E+01 1408 0.894E+00 0.188E+00 DAV: 2 -0.134183740701E+04 -0.13794E+00 -0.14974E+00 1536 0.126E+00 0.931E-01 DAV: 3 -0.134183078867E+04 0.66183E-02 -0.23364E-02 1760 0.211E-01 0.566E-01 DAV: 4 -0.134182891816E+04 0.18705E-02 -0.24753E-02 1600 0.220E-01 0.194E-01 DAV: 5 -0.134182878805E+04 0.13011E-03 -0.48786E-03 1760 0.971E-02 0.114E-01 DAV: 6 -0.134182881250E+04 -0.24450E-04 -0.15626E-03 1568 0.484E-02 0.488E-02 DAV: 7 -0.134182882190E+04 -0.94027E-05 -0.10174E-04 1184 0.174E-02 628 F= -.13598500E+04 E0= -.13598500E+04 d E =-.631751E-01 curvature: -16.75 expect dE=-0.368E+01 dE for cont linesearch -0.225E-05 trial: gam= 0.71012 g(F)= 0.220E+00 g(S)= 0.000E+00 ort = 0.127E-02 (trialstep = 0.194E+00) search vector abs. value= 0.632E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134180699253E+04 0.21820E-01 -0.28061E+01 1408 0.560E+00 0.143E+00 DAV: 2 -0.134186697160E+04 -0.59979E-01 -0.66303E-01 1600 0.835E-01 0.661E-01 DAV: 3 -0.134186325592E+04 0.37157E-02 -0.12527E-02 1760 0.158E-01 0.384E-01 DAV: 4 -0.134186275971E+04 0.49621E-03 -0.12693E-02 1568 0.143E-01 0.151E-01 DAV: 5 -0.134186256363E+04 0.19608E-03 -0.22507E-03 1760 0.685E-02 0.752E-02 DAV: 6 -0.134186259271E+04 -0.29080E-04 -0.67199E-04 1504 0.308E-02 629 F= -.13598851E+04 E0= -.13598851E+04 d E =-.350880E-01 trial-energy change: -0.035088 1 .order -0.034110 -0.042823 -0.025396 step: 0.3667(harm= 0.4767) dis= 0.03574 next Energy= -1359.897116 (dE=-0.471E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134183390565E+04 0.28658E-01 -0.22299E+01 1408 0.500E+00 0.128E+00 DAV: 2 -0.134188165940E+04 -0.47754E-01 -0.52590E-01 1600 0.740E-01 0.584E-01 DAV: 3 -0.134187873970E+04 0.29197E-02 -0.96816E-03 1696 0.138E-01 0.339E-01 DAV: 4 -0.134187829613E+04 0.44356E-03 -0.96223E-03 1568 0.125E-01 0.130E-01 DAV: 5 -0.134187816320E+04 0.13293E-03 -0.17266E-03 1760 0.602E-02 0.654E-02 DAV: 6 -0.134187819324E+04 -0.30037E-04 -0.49160E-04 1472 0.268E-02 630 F= -.13599019E+04 E0= -.13599019E+04 d E =-.518364E-01 curvature: -5.79 expect dE=-0.844E+00 dE for cont linesearch -0.313E-02 ZBRENT: increasing intervall opt : 0.7121 next Energy= -1359.897047 (dE=-0.470E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134168213629E+04 0.19603E+00 -0.88863E+01 1408 0.100E+01 0.258E+00 DAV: 2 -0.134188810377E+04 -0.20597E+00 -0.22776E+00 1600 0.151E+00 0.121E+00 DAV: 3 -0.134187474504E+04 0.13359E-01 -0.44380E-02 1664 0.290E-01 0.705E-01 DAV: 4 -0.134187311031E+04 0.16347E-02 -0.46358E-02 1600 0.267E-01 0.291E-01 DAV: 5 -0.134187231120E+04 0.79911E-03 -0.78187E-03 1760 0.128E-01 0.143E-01 DAV: 6 -0.134187241173E+04 -0.10052E-03 -0.25006E-03 1536 0.599E-02 0.596E-02 DAV: 7 -0.134187243126E+04 -0.19533E-04 -0.15598E-04 1312 0.215E-02 631 F= -.13598982E+04 E0= -.13598982E+04 d E =-.482023E-01 curvature: 8.90 expect dE= 0.477E+01 dE for cont linesearch 0.947E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5105 next Energy= -1359.906074 (dE=-0.560E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134182629013E+04 0.46122E-01 -0.30467E+01 1408 0.583E+00 0.145E+00 DAV: 2 -0.134188626124E+04 -0.59971E-01 -0.65586E-01 1568 0.844E-01 0.656E-01 DAV: 3 -0.134188312030E+04 0.31409E-02 -0.11141E-02 1760 0.150E-01 0.382E-01 DAV: 4 -0.134188255185E+04 0.56845E-03 -0.11413E-02 1600 0.145E-01 0.138E-01 DAV: 5 -0.134188246026E+04 0.91590E-04 -0.21965E-03 1760 0.651E-02 0.780E-02 DAV: 6 -0.134188247791E+04 -0.17646E-04 -0.63050E-04 1568 0.308E-02 632 F= -.13599071E+04 E0= -.13599071E+04 d E =-.570415E-01 curvature: -3.95 expect dE=-0.102E+01 dE for cont linesearch -0.197E-05 trial: gam= 1.16218 g(F)= 0.257E+00 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.185E+00) search vector abs. value= 0.878E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134185515071E+04 0.27310E-01 -0.34521E+01 1408 0.610E+00 0.145E+00 DAV: 2 -0.134192956986E+04 -0.74419E-01 -0.83993E-01 1568 0.913E-01 0.778E-01 DAV: 3 -0.134192483972E+04 0.47301E-02 -0.16359E-02 1728 0.176E-01 0.464E-01 DAV: 4 -0.134192400449E+04 0.83523E-03 -0.19408E-02 1536 0.170E-01 0.190E-01 DAV: 5 -0.134192366597E+04 0.33852E-03 -0.30650E-03 1824 0.811E-02 0.945E-02 DAV: 6 -0.134192367958E+04 -0.13615E-04 -0.10110E-03 1536 0.395E-02 0.369E-02 DAV: 7 -0.134192367963E+04 -0.50888E-07 -0.73680E-05 1184 0.130E-02 633 F= -.13599487E+04 E0= -.13599487E+04 d E =-.416138E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.041614 1 .order -0.041715 -0.047113 -0.036318 step: 0.7401(harm= 0.8075) dis= 0.08219 next Energy= -1360.009881 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134119246733E+04 0.73121E+00 -0.30750E+02 1408 0.183E+01 0.454E+00 DAV: 2 -0.134204570946E+04 -0.85324E+00 -0.95974E+00 1632 0.289E+00 0.255E+00 DAV: 3 -0.134198710177E+04 0.58608E-01 -0.20890E-01 1696 0.575E-01 0.153E+00 DAV: 4 -0.134197791099E+04 0.91908E-02 -0.23338E-01 1600 0.561E-01 0.652E-01 DAV: 5 -0.134197395788E+04 0.39531E-02 -0.31196E-02 1792 0.260E-01 0.324E-01 DAV: 6 -0.134197402406E+04 -0.66177E-04 -0.12269E-02 1568 0.135E-01 0.113E-01 DAV: 7 -0.134197404419E+04 -0.20137E-04 -0.11093E-03 1600 0.469E-02 0.785E-02 DAV: 8 -0.134197415318E+04 -0.10899E-03 -0.18935E-04 1280 0.199E-02 0.416E-02 DAV: 9 -0.134197434864E+04 -0.19546E-03 -0.67442E-05 1216 0.147E-02 0.123E-02 DAV: 10 -0.134197446824E+04 -0.11959E-03 -0.27951E-05 1088 0.956E-03 0.785E-03 DAV: 11 -0.134197460776E+04 -0.13952E-03 -0.13777E-05 992 0.735E-03 0.611E-03 DAV: 12 -0.134197479148E+04 -0.18373E-03 -0.15545E-05 1056 0.798E-03 0.457E-03 DAV: 13 -0.134197489135E+04 -0.99872E-04 -0.13016E-05 1056 0.568E-03 634 F= -.13600000E+04 E0= -.13600000E+04 d E =-.929445E-01 curvature: -13.76 expect dE=-0.330E+01 dE for cont linesearch -0.115E-03 trial: gam= 0.91607 g(F)= 0.240E+00 g(S)= 0.000E+00 ort = 0.857E-02 (trialstep = 0.296E+00) search vector abs. value= 0.763E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134185896667E+04 0.11582E+00 -0.80215E+01 1408 0.919E+00 0.246E+00 DAV: 2 -0.134204615767E+04 -0.18719E+00 -0.21208E+00 1600 0.141E+00 0.117E+00 DAV: 3 -0.134203421298E+04 0.11945E-01 -0.40985E-02 1664 0.271E-01 0.690E-01 DAV: 4 -0.134203219827E+04 0.20147E-02 -0.46935E-02 1600 0.261E-01 0.282E-01 DAV: 5 -0.134203141674E+04 0.78153E-03 -0.67898E-03 1728 0.117E-01 0.157E-01 DAV: 6 -0.134203136583E+04 0.50904E-04 -0.31620E-03 1568 0.684E-02 0.563E-02 DAV: 7 -0.134203136872E+04 -0.28827E-05 -0.21358E-04 1440 0.233E-02 635 F= -.13600514E+04 E0= -.13600514E+04 d E =-.514127E-01 trial-energy change: -0.051413 1 .order -0.050758 -0.073332 -0.028183 step: 0.4588(harm= 0.4808) dis= 0.04709 next Energy= -1360.059289 (dE=-0.593E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134199419430E+04 0.37172E-01 -0.24329E+01 1408 0.510E+00 0.134E+00 DAV: 2 -0.134204689439E+04 -0.52700E-01 -0.59624E-01 1600 0.759E-01 0.623E-01 DAV: 3 -0.134204359307E+04 0.33013E-02 -0.10749E-02 1760 0.140E-01 0.368E-01 DAV: 4 -0.134204302114E+04 0.57192E-03 -0.12035E-02 1600 0.134E-01 0.139E-01 DAV: 5 -0.134204285693E+04 0.16421E-03 -0.19096E-03 1696 0.626E-02 0.760E-02 DAV: 6 -0.134204288705E+04 -0.30120E-04 -0.73966E-04 1472 0.334E-02 636 F= -.13600599E+04 E0= -.13600599E+04 d E =-.598651E-01 curvature: -7.30 expect dE=-0.127E+01 dE for cont linesearch -0.157E-03 trial: gam= 0.65672 g(F)= 0.174E+00 g(S)= 0.000E+00 ort = 0.128E-01 (trialstep = 0.329E+00) search vector abs. value= 0.348E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134200240842E+04 0.40449E-01 -0.43914E+01 1408 0.694E+00 0.188E+00 DAV: 2 -0.134210088260E+04 -0.98474E-01 -0.10917E+00 1600 0.103E+00 0.937E-01 DAV: 3 -0.134209450225E+04 0.63803E-02 -0.19859E-02 1728 0.191E-01 0.550E-01 DAV: 4 -0.134209382961E+04 0.67264E-03 -0.22154E-02 1600 0.180E-01 0.189E-01 DAV: 5 -0.134209347969E+04 0.34992E-03 -0.36975E-03 1728 0.839E-02 0.110E-01 DAV: 6 -0.134209354403E+04 -0.64342E-04 -0.12449E-03 1568 0.419E-02 0.476E-02 DAV: 7 -0.134209356564E+04 -0.21609E-04 -0.97900E-05 1216 0.165E-02 637 F= -.13601055E+04 E0= -.13601055E+04 d E =-.455762E-01 trial-energy change: -0.045576 1 .order -0.045282 -0.059799 -0.030764 step: 0.6767(harm= 0.6767) dis= 0.04617 next Energy= -1360.121462 (dE=-0.616E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134201192175E+04 0.81622E-01 -0.49262E+01 1408 0.735E+00 0.201E+00 DAV: 2 -0.134212366521E+04 -0.11174E+00 -0.12427E+00 1600 0.110E+00 0.985E-01 DAV: 3 -0.134211632890E+04 0.73363E-02 -0.23176E-02 1728 0.204E-01 0.576E-01 DAV: 4 -0.134211549076E+04 0.83814E-03 -0.24978E-02 1600 0.192E-01 0.201E-01 DAV: 5 -0.134211510387E+04 0.38688E-03 -0.41784E-03 1728 0.892E-02 0.124E-01 DAV: 6 -0.134211517160E+04 -0.67731E-04 -0.13161E-03 1568 0.429E-02 0.569E-02 DAV: 7 -0.134211519221E+04 -0.20603E-04 -0.11874E-04 1248 0.181E-02 638 F= -.13601215E+04 E0= -.13601215E+04 d E =-.616208E-01 curvature: -6.47 expect dE=-0.143E+01 dE for cont linesearch -0.271E-04 trial: gam= 1.31965 g(F)= 0.222E+00 g(S)= 0.000E+00 ort =-0.382E-02 (trialstep = 0.221E+00) search vector abs. value= 0.627E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134209061708E+04 0.24555E-01 -0.34523E+01 1408 0.619E+00 0.155E+00 DAV: 2 -0.134216703090E+04 -0.76414E-01 -0.84147E-01 1536 0.894E-01 0.740E-01 DAV: 3 -0.134216200933E+04 0.50216E-02 -0.14989E-02 1728 0.162E-01 0.429E-01 DAV: 4 -0.134216120009E+04 0.80924E-03 -0.14512E-02 1600 0.146E-01 0.155E-01 DAV: 5 -0.134216105505E+04 0.14504E-03 -0.24888E-03 1696 0.696E-02 0.764E-02 DAV: 6 -0.134216112630E+04 -0.71248E-04 -0.60111E-04 1472 0.292E-02 639 F= -.13601636E+04 E0= -.13601636E+04 d E =-.420944E-01 trial-energy change: -0.042094 1 .order -0.040879 -0.047848 -0.033910 step: 0.4742(harm= 0.7585) dis= 0.04111 next Energy= -1360.184862 (dE=-0.634E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134210304544E+04 0.58010E-01 -0.45368E+01 1408 0.706E+00 0.179E+00 DAV: 2 -0.134220560328E+04 -0.10256E+00 -0.11302E+00 1536 0.102E+00 0.856E-01 DAV: 3 -0.134219882952E+04 0.67738E-02 -0.20304E-02 1728 0.188E-01 0.495E-01 DAV: 4 -0.134219780903E+04 0.10205E-02 -0.19502E-02 1600 0.167E-01 0.181E-01 DAV: 5 -0.134219759544E+04 0.21359E-03 -0.34363E-03 1696 0.812E-02 0.860E-02 DAV: 6 -0.134219769172E+04 -0.96278E-04 -0.73714E-04 1504 0.324E-02 640 F= -.13601959E+04 E0= -.13601959E+04 d E =-.743617E-01 curvature: -7.91 expect dE=-0.106E+01 dE for cont linesearch -0.678E-02 ZBRENT: increasing intervall opt : 0.9807 next Energy= -1360.192374 (dE=-0.709E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134177069884E+04 0.42690E+00 -0.18030E+02 1408 0.141E+01 0.365E+00 DAV: 2 -0.134224151986E+04 -0.47082E+00 -0.52088E+00 1536 0.210E+00 0.181E+00 DAV: 3 -0.134220859188E+04 0.32928E-01 -0.10115E-01 1696 0.402E-01 0.105E+00 DAV: 4 -0.134220420167E+04 0.43902E-02 -0.98085E-02 1600 0.359E-01 0.407E-01 DAV: 5 -0.134220273789E+04 0.14638E-02 -0.16136E-02 1792 0.174E-01 0.182E-01 DAV: 6 -0.134220304351E+04 -0.30562E-03 -0.33694E-03 1568 0.671E-02 0.876E-02 DAV: 7 -0.134220310006E+04 -0.56550E-04 -0.27674E-04 1280 0.269E-02 641 F= -.13601935E+04 E0= -.13601935E+04 d E =-.719736E-01 curvature: 4.08 expect dE= 0.208E+01 dE for cont linesearch 0.516E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7028 next Energy= -1360.204242 (dE=-0.827E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134211178311E+04 0.91260E-01 -0.54965E+01 1408 0.773E+00 0.187E+00 DAV: 2 -0.134221824641E+04 -0.10646E+00 -0.11508E+00 1504 0.108E+00 0.872E-01 DAV: 3 -0.134221262033E+04 0.56261E-02 -0.17745E-02 1760 0.182E-01 0.509E-01 DAV: 4 -0.134221153035E+04 0.10900E-02 -0.16244E-02 1600 0.167E-01 0.150E-01 DAV: 5 -0.134221154682E+04 -0.16470E-04 -0.32195E-03 1760 0.771E-02 0.864E-02 DAV: 6 -0.134221161419E+04 -0.67369E-04 -0.66402E-04 1568 0.316E-02 642 F= -.13602061E+04 E0= -.13602061E+04 d E =-.846028E-01 curvature: -6.62 expect dE=-0.164E+01 dE for cont linesearch -0.511E-04 trial: gam= 1.12019 g(F)= 0.247E+00 g(S)= 0.000E+00 ort = 0.696E-02 (trialstep = 0.245E+00) search vector abs. value= 0.813E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134214039349E+04 0.71153E-01 -0.55906E+01 1408 0.778E+00 0.209E+00 DAV: 2 -0.134226956030E+04 -0.12917E+00 -0.14511E+00 1632 0.115E+00 0.107E+00 DAV: 3 -0.134226007160E+04 0.94887E-02 -0.26413E-02 1760 0.221E-01 0.635E-01 DAV: 4 -0.134225864828E+04 0.14233E-02 -0.29644E-02 1600 0.207E-01 0.221E-01 DAV: 5 -0.134225817839E+04 0.46989E-03 -0.56139E-03 1760 0.105E-01 0.102E-01 DAV: 6 -0.134225824112E+04 -0.62726E-04 -0.10597E-03 1536 0.376E-02 0.529E-02 DAV: 7 -0.134225822874E+04 0.12373E-04 -0.67630E-05 1184 0.147E-02 643 F= -.13602514E+04 E0= -.13602514E+04 d E =-.453356E-01 trial-energy change: -0.045336 1 .order -0.044673 -0.062465 -0.026881 step: 0.4009(harm= 0.4295) dis= 0.03938 next Energy= -1360.260196 (dE=-0.541E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134222417481E+04 0.34066E-01 -0.22878E+01 1408 0.497E+00 0.133E+00 DAV: 2 -0.134227427487E+04 -0.50100E-01 -0.56360E-01 1600 0.732E-01 0.665E-01 DAV: 3 -0.134227081957E+04 0.34553E-02 -0.10163E-02 1696 0.137E-01 0.396E-01 DAV: 4 -0.134227022314E+04 0.59643E-03 -0.10987E-02 1600 0.132E-01 0.133E-01 DAV: 5 -0.134227009885E+04 0.12429E-03 -0.19970E-03 1760 0.630E-02 0.699E-02 DAV: 6 -0.134227012865E+04 -0.29802E-04 -0.48326E-04 1440 0.267E-02 644 F= -.13602627E+04 E0= -.13602627E+04 d E =-.566429E-01 curvature: -6.68 expect dE=-0.976E+00 dE for cont linesearch -0.998E-03 ZBRENT: extrapolating opt : 0.4736 next Energy= -1360.264015 (dE=-0.579E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134226190293E+04 0.81959E-02 -0.49588E+00 1408 0.232E+00 0.619E-01 DAV: 2 -0.134227236980E+04 -0.10467E-01 -0.11698E-01 1600 0.338E-01 0.305E-01 DAV: 3 -0.134227169795E+04 0.67185E-03 -0.20269E-03 1792 0.621E-02 0.181E-01 DAV: 4 -0.134227160498E+04 0.92970E-04 -0.21260E-03 1536 0.598E-02 0.571E-02 DAV: 5 -0.134227160006E+04 0.49215E-05 -0.39653E-04 1472 0.287E-02 645 F= -.13602640E+04 E0= -.13602640E+04 d E =-.579029E-01 curvature: -8.47 expect dE=-0.165E+01 dE for cont linesearch -0.766E-06 trial: gam= 0.76682 g(F)= 0.195E+00 g(S)= 0.000E+00 ort = 0.858E-03 (trialstep = 0.290E+00) search vector abs. value= 0.498E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134221437467E+04 0.57230E-01 -0.47595E+01 1408 0.710E+00 0.180E+00 DAV: 2 -0.134232297009E+04 -0.10860E+00 -0.12447E+00 1632 0.106E+00 0.101E+00 DAV: 3 -0.134231561787E+04 0.73522E-02 -0.23999E-02 1760 0.208E-01 0.600E-01 DAV: 4 -0.134231467893E+04 0.93894E-03 -0.27260E-02 1600 0.192E-01 0.224E-01 DAV: 5 -0.134231425921E+04 0.41972E-03 -0.45962E-03 1792 0.966E-02 0.102E-01 DAV: 6 -0.134231434007E+04 -0.80861E-04 -0.11709E-03 1536 0.398E-02 0.448E-02 DAV: 7 -0.134231435525E+04 -0.15183E-04 -0.74562E-05 1152 0.135E-02 646 F= -.13603097E+04 E0= -.13603097E+04 d E =-.457241E-01 trial-energy change: -0.045724 1 .order -0.045048 -0.056922 -0.033173 step: 0.5915(harm= 0.6962) dis= 0.04564 next Energy= -1360.327673 (dE=-0.637E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134222513204E+04 0.89208E-01 -0.51142E+01 1408 0.737E+00 0.186E+00 DAV: 2 -0.134234182122E+04 -0.11669E+00 -0.13419E+00 1600 0.110E+00 0.104E+00 DAV: 3 -0.134233384208E+04 0.79791E-02 -0.25831E-02 1760 0.217E-01 0.622E-01 DAV: 4 -0.134233272579E+04 0.11163E-02 -0.29905E-02 1600 0.200E-01 0.233E-01 DAV: 5 -0.134233227378E+04 0.45201E-03 -0.48967E-03 1792 0.998E-02 0.107E-01 DAV: 6 -0.134233235518E+04 -0.81404E-04 -0.13078E-03 1536 0.425E-02 0.466E-02 DAV: 7 -0.134233237443E+04 -0.19247E-04 -0.86278E-05 1152 0.147E-02 647 F= -.13603313E+04 E0= -.13603313E+04 d E =-.672487E-01 curvature: -8.25 expect dE=-0.169E+01 dE for cont linesearch -0.148E-02 trial: gam= 0.89007 g(F)= 0.204E+00 g(S)= 0.000E+00 ort = 0.299E-01 (trialstep = 0.351E+00) search vector abs. value= 0.420E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134226931727E+04 0.63038E-01 -0.57887E+01 1408 0.809E+00 0.224E+00 DAV: 2 -0.134240218599E+04 -0.13287E+00 -0.15287E+00 1632 0.121E+00 0.108E+00 DAV: 3 -0.134239189339E+04 0.10293E-01 -0.32309E-02 1728 0.245E-01 0.631E-01 DAV: 4 -0.134239087459E+04 0.10188E-02 -0.38687E-02 1600 0.231E-01 0.256E-01 DAV: 5 -0.134239013118E+04 0.74341E-03 -0.61286E-03 1792 0.112E-01 0.134E-01 DAV: 6 -0.134239019812E+04 -0.66935E-04 -0.21227E-03 1568 0.545E-02 0.546E-02 DAV: 7 -0.134239023316E+04 -0.35045E-04 -0.12575E-04 1184 0.182E-02 648 F= -.13603920E+04 E0= -.13603920E+04 d E =-.607015E-01 trial-energy change: -0.060701 1 .order -0.061447 -0.080952 -0.041942 step: 0.8801(harm= 0.7277) dis= 0.05695 next Energy= -1360.421054 (dE=-0.898E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134210991841E+04 0.28028E+00 -0.13151E+02 1408 0.122E+01 0.344E+00 DAV: 2 -0.134243442609E+04 -0.32451E+00 -0.37346E+00 1600 0.186E+00 0.164E+00 DAV: 3 -0.134240872819E+04 0.25698E-01 -0.81142E-02 1728 0.393E-01 0.944E-01 DAV: 4 -0.134240644960E+04 0.22786E-02 -0.96644E-02 1600 0.359E-01 0.416E-01 DAV: 5 -0.134240452713E+04 0.19225E-02 -0.13865E-02 1792 0.168E-01 0.243E-01 DAV: 6 -0.134240457088E+04 -0.43745E-04 -0.46300E-03 1600 0.810E-02 0.105E-01 DAV: 7 -0.134240464431E+04 -0.73434E-04 -0.34418E-04 1344 0.296E-02 649 F= -.13604115E+04 E0= -.13604115E+04 d E =-.802636E-01 curvature: -5.54 expect dE=-0.173E+01 dE for cont linesearch -0.317E-02 ZBRENT: interpolating opt : 0.7262 next Energy= -1360.415293 (dE=-0.840E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134238958434E+04 0.14987E-01 -0.11207E+01 1408 0.363E+00 0.958E-01 DAV: 2 -0.134241166165E+04 -0.22077E-01 -0.25114E-01 1632 0.525E-01 0.446E-01 DAV: 3 -0.134241023646E+04 0.14252E-02 -0.50580E-03 1792 0.100E-01 0.258E-01 DAV: 4 -0.134241021588E+04 0.20582E-04 -0.54120E-03 1568 0.914E-02 0.922E-02 DAV: 5 -0.134241017320E+04 0.42679E-04 -0.93796E-04 1728 0.436E-02 650 F= -.13604155E+04 E0= -.13604155E+04 d E =-.842021E-01 curvature: -6.59 expect dE=-0.126E+01 dE for cont linesearch -0.104E-04 trial: gam= 1.13744 g(F)= 0.192E+00 g(S)= 0.000E+00 ort = 0.257E-02 (trialstep = 0.318E+00) search vector abs. value= 0.563E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134232256920E+04 0.87647E-01 -0.60958E+01 1408 0.843E+00 0.224E+00 DAV: 2 -0.134246001257E+04 -0.13744E+00 -0.15568E+00 1568 0.125E+00 0.115E+00 DAV: 3 -0.134244977597E+04 0.10237E-01 -0.32638E-02 1760 0.248E-01 0.643E-01 DAV: 4 -0.134244863052E+04 0.11454E-02 -0.33834E-02 1600 0.216E-01 0.248E-01 DAV: 5 -0.134244805638E+04 0.57415E-03 -0.49959E-03 1760 0.104E-01 0.144E-01 DAV: 6 -0.134244809520E+04 -0.38820E-04 -0.15128E-03 1568 0.453E-02 0.746E-02 DAV: 7 -0.134244811428E+04 -0.19084E-04 -0.93693E-05 1184 0.169E-02 651 F= -.13604567E+04 E0= -.13604567E+04 d E =-.412434E-01 trial-energy change: -0.041243 1 .order -0.041497 -0.061770 -0.021225 step: 0.4838(harm= 0.4838) dis= 0.03724 next Energy= -1360.462513 (dE=-0.471E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134241901489E+04 0.29080E-01 -0.16791E+01 1408 0.440E+00 0.118E+00 DAV: 2 -0.134245479299E+04 -0.35778E-01 -0.40718E-01 1568 0.654E-01 0.587E-01 DAV: 3 -0.134245217399E+04 0.26190E-02 -0.84388E-03 1792 0.128E-01 0.328E-01 DAV: 4 -0.134245185200E+04 0.32200E-03 -0.85842E-03 1568 0.110E-01 0.125E-01 DAV: 5 -0.134245173517E+04 0.11683E-03 -0.12974E-03 1728 0.535E-02 0.747E-02 DAV: 6 -0.134245177196E+04 -0.36791E-04 -0.34598E-04 1312 0.222E-02 652 F= -.13604622E+04 E0= -.13604622E+04 d E =-.467732E-01 curvature: -7.00 expect dE=-0.970E+00 dE for cont linesearch -0.350E-04 trial: gam= 0.57089 g(F)= 0.138E+00 g(S)= 0.000E+00 ort =-0.530E-02 (trialstep = 0.351E+00) search vector abs. value= 0.197E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134242887909E+04 0.22856E-01 -0.27618E+01 1408 0.568E+00 0.161E+00 DAV: 2 -0.134248869351E+04 -0.59814E-01 -0.67205E-01 1568 0.836E-01 0.704E-01 DAV: 3 -0.134248449949E+04 0.41940E-02 -0.13740E-02 1664 0.163E-01 0.379E-01 DAV: 4 -0.134248392587E+04 0.57362E-03 -0.10488E-02 1600 0.126E-01 0.136E-01 DAV: 5 -0.134248380907E+04 0.11680E-03 -0.17438E-03 1760 0.631E-02 0.723E-02 DAV: 6 -0.134248387588E+04 -0.66812E-04 -0.48448E-04 1408 0.263E-02 653 F= -.13604969E+04 E0= -.13604969E+04 d E =-.347125E-01 trial-energy change: -0.034713 1 .order -0.033084 -0.047522 -0.018646 step: 0.5033(harm= 0.5773) dis= 0.02193 next Energy= -1360.501132 (dE=-0.389E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134247847673E+04 0.53323E-02 -0.52392E+00 1408 0.248E+00 0.696E-01 DAV: 2 -0.134248942484E+04 -0.10948E-01 -0.12225E-01 1568 0.362E-01 0.306E-01 DAV: 3 -0.134248870557E+04 0.71926E-03 -0.24454E-03 1696 0.690E-02 0.163E-01 DAV: 4 -0.134248862774E+04 0.77832E-04 -0.17797E-03 1600 0.533E-02 0.545E-02 DAV: 5 -0.134248863686E+04 -0.91137E-05 -0.29381E-04 1408 0.264E-02 654 F= -.13605029E+04 E0= -.13605029E+04 d E =-.406329E-01 curvature: -3.75 expect dE=-0.443E+00 dE for cont linesearch -0.866E-03 trial: gam= 0.68241 g(F)= 0.118E+00 g(S)= 0.000E+00 ort = 0.213E-01 (trialstep = 0.381E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134248308124E+04 0.55465E-02 -0.19263E+01 1408 0.497E+00 0.150E+00 DAV: 2 -0.134252305969E+04 -0.39978E-01 -0.46606E-01 1632 0.739E-01 0.684E-01 DAV: 3 -0.134251984988E+04 0.32098E-02 -0.10974E-02 1728 0.146E-01 0.373E-01 DAV: 4 -0.134251923429E+04 0.61559E-03 -0.75246E-03 1632 0.109E-01 0.128E-01 DAV: 5 -0.134251920849E+04 0.25802E-04 -0.11767E-03 1792 0.526E-02 0.692E-02 DAV: 6 -0.134251926858E+04 -0.60087E-04 -0.40156E-04 1440 0.248E-02 655 F= -.13605348E+04 E0= -.13605348E+04 d E =-.319271E-01 trial-energy change: -0.031927 1 .order -0.032001 -0.050634 -0.013369 step: 0.5181(harm= 0.5181) dis= 0.01485 next Energy= -1360.537266 (dE=-0.344E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134251693350E+04 0.22750E-02 -0.24926E+00 1408 0.179E+00 0.542E-01 DAV: 2 -0.134252198515E+04 -0.50517E-02 -0.58666E-02 1600 0.265E-01 0.243E-01 DAV: 3 -0.134252161171E+04 0.37344E-03 -0.13573E-03 1728 0.513E-02 0.132E-01 DAV: 4 -0.134252157142E+04 0.40292E-04 -0.85973E-04 1568 0.381E-02 656 F= -.13605376E+04 E0= -.13605376E+04 d E =-.347066E-01 curvature: -2.08 expect dE=-0.162E+00 dE for cont linesearch -0.232E-04 trial: gam= 0.82040 g(F)= 0.782E-01 g(S)= 0.000E+00 ort =-0.345E-02 (trialstep = 0.409E+00) search vector abs. value= 0.789E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134251348975E+04 0.81220E-02 -0.14483E+01 1408 0.439E+00 0.133E+00 DAV: 2 -0.134254422841E+04 -0.30739E-01 -0.34408E-01 1568 0.644E-01 0.525E-01 DAV: 3 -0.134254199322E+04 0.22352E-02 -0.75739E-03 1760 0.125E-01 0.288E-01 DAV: 4 -0.134254163862E+04 0.35460E-03 -0.60841E-03 1632 0.103E-01 0.103E-01 DAV: 5 -0.134254159207E+04 0.46552E-04 -0.98379E-04 1728 0.473E-02 657 F= -.13605583E+04 E0= -.13605583E+04 d E =-.206946E-01 trial-energy change: -0.020695 1 .order -0.020170 -0.030798 -0.009542 step: 0.5611(harm= 0.5921) dis= 0.01457 next Energy= -1360.560074 (dE=-0.225E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134253886041E+04 0.27782E-02 -0.20099E+00 1472 0.163E+00 0.507E-01 DAV: 2 -0.134254313040E+04 -0.42700E-02 -0.47576E-02 1568 0.238E-01 0.196E-01 DAV: 3 -0.134254284048E+04 0.28992E-03 -0.10160E-03 1728 0.469E-02 0.106E-01 DAV: 4 -0.134254283515E+04 0.53228E-05 -0.81707E-04 1568 0.382E-02 658 F= -.13605598E+04 E0= -.13605598E+04 d E =-.222136E-01 curvature: -3.01 expect dE=-0.224E+00 dE for cont linesearch -0.196E-03 trial: gam= 0.97008 g(F)= 0.745E-01 g(S)= 0.000E+00 ort =-0.716E-02 (trialstep = 0.431E+00) search vector abs. value= 0.803E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134253032693E+04 0.12514E-01 -0.17160E+01 1408 0.461E+00 0.120E+00 DAV: 2 -0.134256670208E+04 -0.36375E-01 -0.40707E-01 1568 0.677E-01 0.569E-01 DAV: 3 -0.134256413915E+04 0.25629E-02 -0.80534E-03 1728 0.125E-01 0.329E-01 DAV: 4 -0.134256364401E+04 0.49513E-03 -0.77028E-03 1600 0.113E-01 0.110E-01 DAV: 5 -0.134256357653E+04 0.67486E-04 -0.12608E-03 1696 0.517E-02 0.709E-02 DAV: 6 -0.134256360482E+04 -0.28293E-04 -0.45122E-04 1376 0.260E-02 659 F= -.13605793E+04 E0= -.13605793E+04 d E =-.194728E-01 trial-energy change: -0.019473 1 .order -0.018562 -0.029147 -0.007976 step: 0.5535(harm= 0.5940) dis= 0.01441 next Energy= -1360.580408 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134256286920E+04 0.70733E-03 -0.13813E+00 1472 0.131E+00 0.346E-01 DAV: 2 -0.134256577187E+04 -0.29027E-02 -0.32185E-02 1536 0.191E-01 0.161E-01 DAV: 3 -0.134256559675E+04 0.17511E-03 -0.59944E-04 1568 0.340E-02 0.925E-02 DAV: 4 -0.134256560277E+04 -0.60202E-05 -0.53229E-04 1440 0.306E-02 660 F= -.13605809E+04 E0= -.13605809E+04 d E =-.211128E-01 curvature: -3.31 expect dE=-0.205E+00 dE for cont linesearch -0.292E-05 trial: gam= 0.57751 g(F)= 0.618E-01 g(S)= 0.000E+00 ort = 0.842E-03 (trialstep = 0.456E+00) search vector abs. value= 0.331E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134256527374E+04 0.32302E-03 -0.93781E+00 1408 0.355E+00 0.125E+00 DAV: 2 -0.134258545159E+04 -0.20178E-01 -0.23669E-01 1664 0.543E-01 0.470E-01 DAV: 3 -0.134258365825E+04 0.17933E-02 -0.57182E-03 1760 0.108E-01 0.257E-01 DAV: 4 -0.134258339944E+04 0.25880E-03 -0.45293E-03 1600 0.838E-02 0.859E-02 DAV: 5 -0.134258337208E+04 0.27359E-04 -0.72174E-04 1696 0.412E-02 661 F= -.13605980E+04 E0= -.13605980E+04 d E =-.171198E-01 trial-energy change: -0.017120 1 .order -0.016738 -0.028395 -0.005081 step: 0.5552(harm= 0.5552) dis= 0.01078 next Energy= -1360.598191 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134258302638E+04 0.37306E-03 -0.44398E-01 1472 0.771E-01 0.286E-01 DAV: 2 -0.134258401502E+04 -0.98863E-03 -0.11330E-02 1728 0.119E-01 0.105E-01 DAV: 3 -0.134258394565E+04 0.69367E-04 -0.26190E-04 1504 0.243E-02 662 F= -.13605984E+04 E0= -.13605984E+04 d E =-.175501E-01 curvature: -1.47 expect dE=-0.759E-01 dE for cont linesearch -0.426E-04 trial: gam= 0.99705 g(F)= 0.515E-01 g(S)= 0.000E+00 ort =-0.309E-02 (trialstep = 0.420E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134258121885E+04 0.27962E-02 -0.80896E+00 1408 0.335E+00 0.830E-01 DAV: 2 -0.134259677207E+04 -0.15553E-01 -0.18901E-01 1696 0.495E-01 0.380E-01 DAV: 3 -0.134259560143E+04 0.11706E-02 -0.48020E-03 1792 0.966E-02 0.223E-01 DAV: 4 -0.134259531101E+04 0.29042E-03 -0.37374E-03 1632 0.798E-02 0.842E-02 DAV: 5 -0.134259528381E+04 0.27207E-04 -0.57562E-04 1728 0.387E-02 663 F= -.13606121E+04 E0= -.13606121E+04 d E =-.136227E-01 trial-energy change: -0.013623 1 .order -0.013637 -0.020361 -0.006912 step: 0.6366(harm= 0.6366) dis= 0.01232 next Energy= -1360.613862 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134259180866E+04 0.35024E-02 -0.21414E+00 1408 0.172E+00 0.434E-01 DAV: 2 -0.134259603031E+04 -0.42217E-02 -0.50977E-02 1696 0.256E-01 0.196E-01 DAV: 3 -0.134259570522E+04 0.32509E-03 -0.12434E-03 1792 0.507E-02 0.114E-01 DAV: 4 -0.134259565467E+04 0.50545E-04 -0.10486E-03 1536 0.425E-02 0.441E-02 DAV: 5 -0.134259565088E+04 0.37960E-05 -0.15708E-04 1344 0.213E-02 664 F= -.13606136E+04 E0= -.13606136E+04 d E =-.151659E-01 curvature: -2.46 expect dE=-0.122E+00 dE for cont linesearch -0.151E-04 trial: gam= 0.88439 g(F)= 0.497E-01 g(S)= 0.000E+00 ort =-0.151E-02 (trialstep = 0.464E+00) search vector abs. value= 0.339E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134258838733E+04 0.72673E-02 -0.99789E+00 1408 0.366E+00 0.922E-01 DAV: 2 -0.134260935568E+04 -0.20968E-01 -0.23932E-01 1600 0.546E-01 0.470E-01 DAV: 3 -0.134260785898E+04 0.14967E-02 -0.50625E-03 1760 0.101E-01 0.277E-01 DAV: 4 -0.134260752951E+04 0.32947E-03 -0.47560E-03 1600 0.921E-02 0.891E-02 DAV: 5 -0.134260749814E+04 0.31371E-04 -0.83275E-04 1728 0.428E-02 665 F= -.13606283E+04 E0= -.13606283E+04 d E =-.146857E-01 trial-energy change: -0.014686 1 .order -0.014590 -0.022414 -0.006767 step: 0.6642(harm= 0.6642) dis= 0.01450 next Energy= -1360.629669 (dE=-0.161E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134260377375E+04 0.37558E-02 -0.18635E+00 1472 0.159E+00 0.409E-01 DAV: 2 -0.134260770932E+04 -0.39356E-02 -0.45117E-02 1600 0.237E-01 0.206E-01 DAV: 3 -0.134260744964E+04 0.25969E-03 -0.93339E-04 1728 0.442E-02 0.120E-01 DAV: 4 -0.134260742908E+04 0.20555E-04 -0.88722E-04 1568 0.400E-02 666 F= -.13606295E+04 E0= -.13606295E+04 d E =-.158487E-01 curvature: -2.33 expect dE=-0.133E+00 dE for cont linesearch -0.300E-03 trial: gam= 1.11110 g(F)= 0.572E-01 g(S)= 0.000E+00 ort =-0.661E-02 (trialstep = 0.371E+00) search vector abs. value= 0.462E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134260401564E+04 0.34340E-02 -0.85562E+00 1408 0.339E+00 0.873E-01 DAV: 2 -0.134262191995E+04 -0.17904E-01 -0.20381E-01 1568 0.504E-01 0.405E-01 DAV: 3 -0.134262075475E+04 0.11652E-02 -0.41559E-03 1696 0.926E-02 0.231E-01 DAV: 4 -0.134262052739E+04 0.22737E-03 -0.30795E-03 1600 0.744E-02 0.806E-02 DAV: 5 -0.134262052578E+04 0.16085E-05 -0.51583E-04 1600 0.365E-02 667 F= -.13606443E+04 E0= -.13606443E+04 d E =-.147996E-01 trial-energy change: -0.014800 1 .order -0.014039 -0.018462 -0.009616 step: 0.5914(harm= 0.7733) dis= 0.01459 next Energy= -1360.647290 (dE=-0.178E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134261736608E+04 0.31613E-02 -0.30264E+00 1408 0.201E+00 0.523E-01 DAV: 2 -0.134262368450E+04 -0.63184E-02 -0.71621E-02 1568 0.299E-01 0.237E-01 DAV: 3 -0.134262329271E+04 0.39179E-03 -0.14245E-03 1728 0.546E-02 0.134E-01 DAV: 4 -0.134262324704E+04 0.45667E-04 -0.10314E-03 1600 0.430E-02 0.468E-02 DAV: 5 -0.134262325306E+04 -0.60167E-05 -0.16408E-04 1280 0.218E-02 668 F= -.13606480E+04 E0= -.13606480E+04 d E =-.185398E-01 curvature: -2.85 expect dE=-0.169E+00 dE for cont linesearch -0.343E-03 trial: gam= 0.85404 g(F)= 0.593E-01 g(S)= 0.000E+00 ort = 0.745E-02 (trialstep = 0.415E+00) search vector abs. value= 0.409E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134262061866E+04 0.26284E-02 -0.98489E+00 1408 0.373E+00 0.115E+00 DAV: 2 -0.134264104993E+04 -0.20431E-01 -0.23000E-01 1568 0.546E-01 0.436E-01 DAV: 3 -0.134263943706E+04 0.16129E-02 -0.53382E-03 1760 0.107E-01 0.244E-01 DAV: 4 -0.134263907184E+04 0.36522E-03 -0.39638E-03 1664 0.914E-02 0.810E-02 DAV: 5 -0.134263907188E+04 -0.35914E-07 -0.70373E-04 1696 0.388E-02 669 F= -.13606657E+04 E0= -.13606657E+04 d E =-.177256E-01 trial-energy change: -0.017726 1 .order -0.017570 -0.027244 -0.007896 step: 0.5839(harm= 0.5839) dis= 0.01364 next Energy= -1360.667184 (dE=-0.192E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134263688653E+04 0.21853E-02 -0.16388E+00 1472 0.152E+00 0.486E-01 DAV: 2 -0.134264028947E+04 -0.34029E-02 -0.38598E-02 1568 0.224E-01 0.181E-01 DAV: 3 -0.134264003158E+04 0.25789E-03 -0.85604E-04 1728 0.452E-02 0.101E-01 DAV: 4 -0.134264000204E+04 0.29545E-04 -0.69554E-04 1536 0.400E-02 670 F= -.13606675E+04 E0= -.13606675E+04 d E =-.194476E-01 curvature: -1.82 expect dE=-0.920E-01 dE for cont linesearch -0.774E-04 trial: gam= 1.14155 g(F)= 0.507E-01 g(S)= 0.000E+00 ort =-0.417E-02 (trialstep = 0.320E+00) search vector abs. value= 0.574E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134263452618E+04 0.55054E-02 -0.81637E+00 1408 0.334E+00 0.829E-01 DAV: 2 -0.134265113586E+04 -0.16610E-01 -0.18594E-01 1536 0.486E-01 0.374E-01 DAV: 3 -0.134265002201E+04 0.11138E-02 -0.37115E-03 1664 0.876E-02 0.216E-01 DAV: 4 -0.134264978755E+04 0.23445E-03 -0.28297E-03 1568 0.735E-02 0.691E-02 DAV: 5 -0.134264979752E+04 -0.99645E-05 -0.50072E-04 1536 0.350E-02 671 F= -.13606790E+04 E0= -.13606790E+04 d E =-.115872E-01 trial-energy change: -0.011587 1 .order -0.010857 -0.014666 -0.007049 step: 0.4784(harm= 0.6152) dis= 0.01432 next Energy= -1360.680881 (dE=-0.134E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134264746017E+04 0.23274E-02 -0.20106E+00 1472 0.166E+00 0.417E-01 DAV: 2 -0.134265155879E+04 -0.40986E-02 -0.45679E-02 1568 0.241E-01 0.184E-01 DAV: 3 -0.134265130169E+04 0.25710E-03 -0.88261E-04 1760 0.432E-02 0.106E-01 DAV: 4 -0.134265128400E+04 0.17688E-04 -0.67569E-04 1536 0.357E-02 672 F= -.13606814E+04 E0= -.13606814E+04 d E =-.139756E-01 curvature: -3.02 expect dE=-0.159E+00 dE for cont linesearch -0.133E-04 trial: gam= 0.72987 g(F)= 0.527E-01 g(S)= 0.000E+00 ort = 0.159E-02 (trialstep = 0.351E+00) search vector abs. value= 0.361E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134265397479E+04 -0.26731E-02 -0.62218E+00 1408 0.293E+00 0.683E-01 DAV: 2 -0.134266629336E+04 -0.12319E-01 -0.13981E-01 1504 0.424E-01 0.316E-01 DAV: 3 -0.134266548678E+04 0.80659E-03 -0.28123E-03 1728 0.751E-02 0.190E-01 DAV: 4 -0.134266529543E+04 0.19135E-03 -0.21108E-03 1568 0.652E-02 0.587E-02 DAV: 5 -0.134266531906E+04 -0.23629E-04 -0.39366E-04 1504 0.296E-02 673 F= -.13606975E+04 E0= -.13606975E+04 d E =-.160493E-01 trial-energy change: -0.016049 1 .order -0.015302 -0.018934 -0.011670 step: 0.6211(harm= 0.9157) dis= 0.01512 next Energy= -1360.702296 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134266364823E+04 0.16472E-02 -0.36592E+00 1408 0.225E+00 0.529E-01 DAV: 2 -0.134267094503E+04 -0.72968E-02 -0.82582E-02 1536 0.326E-01 0.242E-01 DAV: 3 -0.134267048262E+04 0.46241E-03 -0.16139E-03 1728 0.574E-02 0.145E-01 DAV: 4 -0.134267039903E+04 0.83596E-04 -0.12635E-03 1568 0.504E-02 0.447E-02 DAV: 5 -0.134267041591E+04 -0.16881E-04 -0.23065E-04 1280 0.231E-02 674 F= -.13607041E+04 E0= -.13607041E+04 d E =-.227168E-01 curvature: -2.23 expect dE=-0.944E-01 dE for cont linesearch -0.141E-02 ZBRENT: increasing intervall opt : 1.1607 next Energy= -1360.702515 (dE=-0.211E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134263787511E+04 0.32524E-01 -0.14617E+01 1408 0.450E+00 0.105E+00 DAV: 2 -0.134266735348E+04 -0.29478E-01 -0.33357E-01 1536 0.652E-01 0.487E-01 DAV: 3 -0.134266541063E+04 0.19428E-02 -0.65835E-03 1728 0.115E-01 0.294E-01 DAV: 4 -0.134266488914E+04 0.52150E-03 -0.51956E-03 1568 0.101E-01 0.908E-02 DAV: 5 -0.134266491568E+04 -0.26540E-04 -0.98389E-04 1664 0.460E-02 675 F= -.13607018E+04 E0= -.13607018E+04 d E =-.204222E-01 curvature: 2.58 expect dE= 0.473E+00 dE for cont linesearch 0.426E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8273 next Energy= -1360.705700 (dE=-0.243E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134266109460E+04 0.37945E-02 -0.55973E+00 1408 0.279E+00 0.627E-01 DAV: 2 -0.134267187354E+04 -0.10779E-01 -0.12049E-01 1568 0.397E-01 0.297E-01 DAV: 3 -0.134267115794E+04 0.71560E-03 -0.24763E-03 1792 0.690E-02 0.179E-01 DAV: 4 -0.134267094376E+04 0.21418E-03 -0.18087E-03 1632 0.609E-02 0.525E-02 DAV: 5 -0.134267096379E+04 -0.20029E-04 -0.36293E-04 1472 0.271E-02 676 F= -.13607059E+04 E0= -.13607059E+04 d E =-.244792E-01 curvature: -0.94 expect dE=-0.754E-01 dE for cont linesearch -0.788E-05 trial: gam= 1.79922 g(F)= 0.801E-01 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.128E+00) search vector abs. value= 0.125E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134267308037E+04 -0.21366E-02 -0.28553E+00 1408 0.197E+00 0.405E-01 DAV: 2 -0.134267845673E+04 -0.53764E-02 -0.61140E-02 1568 0.278E-01 0.208E-01 DAV: 3 -0.134267811534E+04 0.34139E-03 -0.12242E-03 1760 0.477E-02 0.126E-01 DAV: 4 -0.134267800493E+04 0.11041E-03 -0.97331E-04 1536 0.435E-02 0.401E-02 DAV: 5 -0.134267800761E+04 -0.26834E-05 -0.17863E-04 1344 0.200E-02 677 F= -.13607154E+04 E0= -.13607154E+04 d E =-.946174E-02 trial-energy change: -0.009462 1 .order -0.009307 -0.010687 -0.007926 step: 0.4971(harm= 0.4971) dis= 0.02407 next Energy= -1360.726588 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134264051686E+04 0.37488E-01 -0.23461E+01 1408 0.565E+00 0.119E+00 DAV: 2 -0.134268688022E+04 -0.46363E-01 -0.52495E-01 1568 0.808E-01 0.599E-01 DAV: 3 -0.134268400093E+04 0.28793E-02 -0.10217E-02 1728 0.140E-01 0.362E-01 DAV: 4 -0.134268305953E+04 0.94140E-03 -0.87030E-03 1600 0.128E-01 0.121E-01 DAV: 5 -0.134268304387E+04 0.15664E-04 -0.15715E-03 1760 0.584E-02 0.681E-02 DAV: 6 -0.134268306948E+04 -0.25605E-04 -0.46288E-04 1472 0.282E-02 678 F= -.13607275E+04 E0= -.13607275E+04 d E =-.215751E-01 curvature: -3.75 expect dE=-0.288E+00 dE for cont linesearch -0.449E-04 trial: gam= 0.58106 g(F)= 0.768E-01 g(S)= 0.000E+00 ort = 0.388E-02 (trialstep = 0.202E+00) search vector abs. value= 0.505E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134268931896E+04 -0.62751E-02 -0.27128E+00 1408 0.195E+00 0.506E-01 DAV: 2 -0.134269463979E+04 -0.53208E-02 -0.60486E-02 1568 0.283E-01 0.223E-01 DAV: 3 -0.134269425874E+04 0.38105E-03 -0.13765E-03 1696 0.544E-02 0.127E-01 DAV: 4 -0.134269421970E+04 0.39040E-04 -0.83970E-04 1568 0.410E-02 679 F= -.13607404E+04 E0= -.13607404E+04 d E =-.129130E-01 trial-energy change: -0.012913 1 .order -0.012240 -0.015988 -0.008491 step: 0.3249(harm= 0.4311) dis= 0.00988 next Energy= -1360.743121 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134269589681E+04 -0.16381E-02 -0.10008E+00 1408 0.118E+00 0.317E-01 DAV: 2 -0.134269783405E+04 -0.19372E-02 -0.22384E-02 1600 0.173E-01 0.144E-01 DAV: 3 -0.134269769399E+04 0.14006E-03 -0.54226E-04 1664 0.354E-02 0.804E-02 DAV: 4 -0.134269770508E+04 -0.11091E-04 -0.36625E-04 1440 0.271E-02 680 F= -.13607450E+04 E0= -.13607450E+04 d E =-.174758E-01 curvature: -1.08 expect dE=-0.276E-01 dE for cont linesearch -0.118E-02 ZBRENT: increasing intervall opt : 0.5703 next Energy= -1360.746166 (dE=-0.187E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134269034115E+04 0.73528E-02 -0.39884E+00 1408 0.236E+00 0.618E-01 DAV: 2 -0.134269809769E+04 -0.77565E-02 -0.88884E-02 1504 0.344E-01 0.278E-01 DAV: 3 -0.134269749715E+04 0.60054E-03 -0.21510E-03 1728 0.686E-02 0.156E-01 DAV: 4 -0.134269738995E+04 0.10720E-03 -0.13572E-03 1600 0.523E-02 0.537E-02 DAV: 5 -0.134269740288E+04 -0.12935E-04 -0.22802E-04 1312 0.245E-02 681 F= -.13607468E+04 E0= -.13607468E+04 d E =-.193462E-01 curvature: -1.11 expect dE=-0.781E-01 dE for cont linesearch -0.307E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4880 next Energy= -1360.747313 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134269783152E+04 -0.44158E-03 -0.44840E-01 1408 0.792E-01 0.198E-01 DAV: 2 -0.134269868534E+04 -0.85382E-03 -0.96404E-03 1600 0.115E-01 0.914E-02 DAV: 3 -0.134269863190E+04 0.53442E-04 -0.23307E-04 1376 0.226E-02 682 F= -.13607473E+04 E0= -.13607473E+04 d E =-.198445E-01 curvature: -1.75 expect dE=-0.860E-01 dE for cont linesearch -0.606E-05 trial: gam= 0.75534 g(F)= 0.490E-01 g(S)= 0.000E+00 ort = 0.132E-02 (trialstep = 0.259E+00) search vector abs. value= 0.339E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134270224858E+04 -0.35632E-02 -0.30902E+00 1408 0.207E+00 0.568E-01 DAV: 2 -0.134270838535E+04 -0.61368E-02 -0.69896E-02 1568 0.304E-01 0.252E-01 DAV: 3 -0.134270790131E+04 0.48404E-03 -0.15456E-03 1696 0.573E-02 0.139E-01 DAV: 4 -0.134270778959E+04 0.11172E-03 -0.11111E-03 1600 0.468E-02 0.465E-02 DAV: 5 -0.134270778724E+04 0.23492E-05 -0.18178E-04 1216 0.219E-02 683 F= -.13607573E+04 E0= -.13607573E+04 d E =-.100020E-01 trial-energy change: -0.010002 1 .order -0.010053 -0.012967 -0.007139 step: 0.5770(harm= 0.5770) dis= 0.01496 next Energy= -1360.761751 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134270294112E+04 0.48485E-02 -0.46091E+00 1408 0.253E+00 0.710E-01 DAV: 2 -0.134271196218E+04 -0.90211E-02 -0.10350E-01 1568 0.370E-01 0.314E-01 DAV: 3 -0.134271124700E+04 0.71518E-03 -0.23087E-03 1696 0.701E-02 0.173E-01 DAV: 4 -0.134271109156E+04 0.15543E-03 -0.16987E-03 1600 0.580E-02 0.574E-02 DAV: 5 -0.134271108751E+04 0.40496E-05 -0.29255E-04 1376 0.273E-02 684 F= -.13607617E+04 E0= -.13607617E+04 d E =-.143771E-01 curvature: -1.96 expect dE=-0.130E+00 dE for cont linesearch -0.285E-05 trial: gam= 1.26070 g(F)= 0.665E-01 g(S)= 0.000E+00 ort = 0.703E-03 (trialstep = 0.180E+00) search vector abs. value= 0.607E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134271465858E+04 -0.35670E-02 -0.28168E+00 1408 0.197E+00 0.432E-01 DAV: 2 -0.134272000767E+04 -0.53491E-02 -0.61331E-02 1536 0.282E-01 0.195E-01 DAV: 3 -0.134271968207E+04 0.32560E-03 -0.12434E-03 1696 0.505E-02 0.116E-01 DAV: 4 -0.134271960379E+04 0.78279E-04 -0.92303E-04 1600 0.423E-02 685 F= -.13607722E+04 E0= -.13607722E+04 d E =-.104972E-01 trial-energy change: -0.010497 1 .order -0.009957 -0.012145 -0.007768 step: 0.3188(harm= 0.5003) dis= 0.01135 next Energy= -1360.775428 (dE=-0.137E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134272124867E+04 -0.15666E-02 -0.16674E+00 1408 0.152E+00 0.343E-01 DAV: 2 -0.134272433000E+04 -0.30813E-02 -0.36403E-02 1568 0.219E-01 0.156E-01 DAV: 3 -0.134272413780E+04 0.19220E-03 -0.80177E-04 1696 0.410E-02 0.918E-02 DAV: 4 -0.134272410121E+04 0.36585E-04 -0.58983E-04 1504 0.340E-02 686 F= -.13607782E+04 E0= -.13607782E+04 d E =-.165309E-01 curvature: -1.53 expect dE=-0.481E-01 dE for cont linesearch -0.269E-02 ZBRENT: increasing intervall opt : 0.5958 next Energy= -1360.784398 (dE=-0.227E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134271650593E+04 0.76319E-02 -0.66475E+00 1408 0.303E+00 0.672E-01 DAV: 2 -0.134272900446E+04 -0.12499E-01 -0.14546E-01 1536 0.437E-01 0.307E-01 DAV: 3 -0.134272820367E+04 0.80079E-03 -0.31736E-03 1792 0.800E-02 0.182E-01 DAV: 4 -0.134272795952E+04 0.24415E-03 -0.22645E-03 1664 0.661E-02 0.648E-02 DAV: 5 -0.134272796487E+04 -0.53493E-05 -0.37307E-04 1472 0.304E-02 687 F= -.13607852E+04 E0= -.13607852E+04 d E =-.235052E-01 curvature: -3.51 expect dE=-0.159E+00 dE for cont linesearch -0.774E-03 ZBRENT: increasing intervall opt : 1.1498 next Energy= -1360.779936 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134266559733E+04 0.62362E-01 -0.26485E+01 1408 0.607E+00 0.134E+00 DAV: 2 -0.134271704163E+04 -0.51444E-01 -0.59375E-01 1536 0.874E-01 0.611E-01 DAV: 3 -0.134271369823E+04 0.33434E-02 -0.12436E-02 1792 0.158E-01 0.363E-01 DAV: 4 -0.134271262184E+04 0.10764E-02 -0.93354E-03 1632 0.132E-01 0.128E-01 DAV: 5 -0.134271260351E+04 0.18332E-04 -0.15261E-03 1760 0.604E-02 0.689E-02 DAV: 6 -0.134271265109E+04 -0.47583E-04 -0.54000E-04 1504 0.316E-02 688 F= -.13607763E+04 E0= -.13607763E+04 d E =-.145680E-01 curvature: 23.87 expect dE= 0.478E+01 dE for cont linesearch 0.853E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7061 next Energy= -1360.785846 (dE=-0.241E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134269876582E+04 0.13838E-01 -0.17026E+01 1408 0.487E+00 0.103E+00 DAV: 2 -0.134273014867E+04 -0.31383E-01 -0.35766E-01 1568 0.689E-01 0.485E-01 DAV: 3 -0.134272819570E+04 0.19530E-02 -0.74612E-03 1760 0.122E-01 0.290E-01 DAV: 4 -0.134272749844E+04 0.69726E-03 -0.53311E-03 1632 0.104E-01 0.974E-02 DAV: 5 -0.134272751190E+04 -0.13453E-04 -0.99474E-04 1696 0.472E-02 689 F= -.13607860E+04 E0= -.13607860E+04 d E =-.243052E-01 curvature: -0.18 expect dE=-0.113E-01 dE for cont linesearch -0.165E-08 trial: gam= 0.98576 g(F)= 0.630E-01 g(S)= 0.000E+00 ort = 0.749E-04 (trialstep = 0.265E+00) search vector abs. value= 0.653E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134272565643E+04 0.18420E-02 -0.63071E+00 1408 0.299E+00 0.630E-01 DAV: 2 -0.134273768078E+04 -0.12024E-01 -0.13380E-01 1568 0.419E-01 0.327E-01 DAV: 3 -0.134273684445E+04 0.83633E-03 -0.25927E-03 1792 0.728E-02 0.199E-01 DAV: 4 -0.134273659215E+04 0.25230E-03 -0.20373E-03 1600 0.655E-02 0.491E-02 DAV: 5 -0.134273660615E+04 -0.13997E-04 -0.39988E-04 1568 0.280E-02 690 F= -.13607991E+04 E0= -.13607991E+04 d E =-.130622E-01 trial-energy change: -0.013062 1 .order -0.012647 -0.016742 -0.008552 step: 0.4483(harm= 0.5424) dis= 0.01695 next Energy= -1360.802155 (dE=-0.161E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134273242604E+04 0.41661E-02 -0.29939E+00 1408 0.206E+00 0.450E-01 DAV: 2 -0.134273818437E+04 -0.57583E-02 -0.64576E-02 1568 0.291E-01 0.225E-01 DAV: 3 -0.134273781845E+04 0.36592E-03 -0.12191E-03 1760 0.510E-02 0.135E-01 DAV: 4 -0.134273774164E+04 0.76813E-04 -0.97034E-04 1568 0.455E-02 691 F= -.13608030E+04 E0= -.13608030E+04 d E =-.169641E-01 curvature: -2.48 expect dE=-0.110E+00 dE for cont linesearch -0.204E-04 trial: gam= 0.49748 g(F)= 0.443E-01 g(S)= 0.000E+00 ort = 0.232E-02 (trialstep = 0.302E+00) search vector abs. value= 0.208E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134274238756E+04 -0.45691E-02 -0.23934E+00 1408 0.189E+00 0.517E-01 DAV: 2 -0.134274700883E+04 -0.46213E-02 -0.54174E-02 1632 0.277E-01 0.215E-01 DAV: 3 -0.134274664424E+04 0.36459E-03 -0.14377E-03 1728 0.569E-02 0.122E-01 DAV: 4 -0.134274656280E+04 0.81447E-04 -0.78797E-04 1600 0.423E-02 692 F= -.13608138E+04 E0= -.13608138E+04 d E =-.108333E-01 trial-energy change: -0.010833 1 .order -0.009997 -0.013711 -0.006284 step: 0.4319(harm= 0.5574) dis= 0.00807 next Energy= -1360.815224 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134274729748E+04 -0.65323E-03 -0.44397E-01 1472 0.817E-01 0.231E-01 DAV: 2 -0.134274812635E+04 -0.82887E-03 -0.10114E-02 1632 0.121E-01 0.967E-02 DAV: 3 -0.134274805994E+04 0.66408E-04 -0.28027E-04 1504 0.264E-02 693 F= -.13608162E+04 E0= -.13608162E+04 d E =-.132035E-01 curvature: -0.97 expect dE=-0.194E-01 dE for cont linesearch -0.695E-03 ZBRENT: increasing intervall opt : 0.6918 next Energy= -1360.817117 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134274387410E+04 0.42522E-02 -0.17528E+00 1408 0.162E+00 0.445E-01 DAV: 2 -0.134274708113E+04 -0.32070E-02 -0.38386E-02 1600 0.235E-01 0.186E-01 DAV: 3 -0.134274681559E+04 0.26554E-03 -0.11027E-03 1760 0.490E-02 0.104E-01 DAV: 4 -0.134274675406E+04 0.61530E-04 -0.54890E-04 1632 0.358E-02 694 F= -.13608166E+04 E0= -.13608166E+04 d E =-.136563E-01 curvature: -1.31 expect dE=-0.740E-01 dE for cont linesearch -0.858E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5649 next Energy= -1360.817368 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134274732022E+04 -0.50463E-03 -0.41989E-01 1472 0.796E-01 0.205E-01 DAV: 2 -0.134274816940E+04 -0.84918E-03 -0.92833E-03 1600 0.115E-01 0.863E-02 DAV: 3 -0.134274812207E+04 0.47333E-04 -0.21525E-04 1344 0.220E-02 695 F= -.13608171E+04 E0= -.13608171E+04 d E =-.141635E-01 curvature: -1.13 expect dE=-0.403E-01 dE for cont linesearch -0.121E-04 trial: gam= 0.94535 g(F)= 0.356E-01 g(S)= 0.000E+00 ort = 0.149E-02 (trialstep = 0.329E+00) search vector abs. value= 0.224E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134274876701E+04 -0.59761E-03 -0.32593E+00 1472 0.224E+00 0.591E-01 DAV: 2 -0.134275530597E+04 -0.65390E-02 -0.75047E-02 1632 0.329E-01 0.234E-01 DAV: 3 -0.134275485911E+04 0.44686E-03 -0.18155E-03 1696 0.622E-02 0.131E-01 DAV: 4 -0.134275474069E+04 0.11843E-03 -0.11257E-03 1600 0.481E-02 0.478E-02 DAV: 5 -0.134275473928E+04 0.14101E-05 -0.16431E-04 1248 0.217E-02 696 F= -.13608259E+04 E0= -.13608259E+04 d E =-.879463E-02 trial-energy change: -0.008795 1 .order -0.008854 -0.012161 -0.005547 step: 0.6046(harm= 0.6046) dis= 0.01111 next Energy= -1360.828315 (dE=-0.112E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134275127159E+04 0.34691E-02 -0.22791E+00 1472 0.187E+00 0.503E-01 DAV: 2 -0.134275576354E+04 -0.44920E-02 -0.52034E-02 1632 0.274E-01 0.197E-01 DAV: 3 -0.134275545349E+04 0.31006E-03 -0.12681E-03 1696 0.525E-02 0.110E-01 DAV: 4 -0.134275538361E+04 0.69871E-04 -0.81021E-04 1600 0.406E-02 697 F= -.13608284E+04 E0= -.13608284E+04 d E =-.112787E-01 curvature: -1.83 expect dE=-0.606E-01 dE for cont linesearch -0.554E-04 trial: gam= 0.90726 g(F)= 0.330E-01 g(S)= 0.000E+00 ort =-0.260E-02 (trialstep = 0.384E+00) search vector abs. value= 0.213E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134275492623E+04 0.52726E-03 -0.41413E+00 1408 0.249E+00 0.642E-01 DAV: 2 -0.134276306268E+04 -0.81365E-02 -0.94684E-02 1600 0.368E-01 0.288E-01 DAV: 3 -0.134276254644E+04 0.51623E-03 -0.22175E-03 1760 0.683E-02 0.158E-01 DAV: 4 -0.134276242616E+04 0.12028E-03 -0.11349E-03 1600 0.502E-02 0.562E-02 DAV: 5 -0.134276244113E+04 -0.14967E-04 -0.20424E-04 1376 0.231E-02 698 F= -.13608370E+04 E0= -.13608370E+04 d E =-.860961E-02 trial-energy change: -0.008610 1 .order -0.007961 -0.011770 -0.004153 step: 0.5089(harm= 0.5934) dis= 0.00882 next Energy= -1360.837721 (dE=-0.931E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134276203521E+04 0.39096E-03 -0.43725E-01 1472 0.812E-01 0.215E-01 DAV: 2 -0.134276291415E+04 -0.87894E-03 -0.10115E-02 1600 0.120E-01 0.940E-02 DAV: 3 -0.134276287128E+04 0.42870E-04 -0.21046E-04 1408 0.220E-02 699 F= -.13608380E+04 E0= -.13608380E+04 d E =-.954968E-02 curvature: -1.73 expect dE=-0.433E-01 dE for cont linesearch -0.885E-04 trial: gam= 0.63950 g(F)= 0.251E-01 g(S)= 0.000E+00 ort = 0.330E-02 (trialstep = 0.409E+00) search vector abs. value= 0.116E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134276364128E+04 -0.72713E-03 -0.23399E+00 1472 0.193E+00 0.601E-01 DAV: 2 -0.134276837897E+04 -0.47377E-02 -0.56177E-02 1664 0.293E-01 0.223E-01 DAV: 3 -0.134276805032E+04 0.32865E-03 -0.15990E-03 1728 0.585E-02 0.114E-01 DAV: 4 -0.134276798768E+04 0.62642E-04 -0.69422E-04 1600 0.386E-02 700 F= -.13608454E+04 E0= -.13608454E+04 d E =-.744660E-02 trial-energy change: -0.007447 1 .order -0.006914 -0.011131 -0.002698 step: 0.4985(harm= 0.5398) dis= 0.00554 next Energy= -1360.845711 (dE=-0.775E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134276784122E+04 0.20910E-03 -0.11357E-01 1472 0.425E-01 0.142E-01 DAV: 2 -0.134276807464E+04 -0.23341E-03 -0.28948E-03 1696 0.672E-02 0.575E-02 DAV: 3 -0.134276806318E+04 0.11458E-04 -0.82888E-05 1120 0.157E-02 701 F= -.13608460E+04 E0= -.13608460E+04 d E =-.803357E-02 curvature: -1.04 expect dE=-0.226E-01 dE for cont linesearch -0.182E-03 ZBRENT: increasing intervall opt : 0.6775 next Energy= -1360.846432 (dE=-0.847E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134276626373E+04 0.18109E-02 -0.44722E-01 1472 0.844E-01 0.266E-01 DAV: 2 -0.134276714391E+04 -0.88018E-03 -0.10677E-02 1632 0.128E-01 0.993E-02 DAV: 3 -0.134276709043E+04 0.53478E-04 -0.32588E-04 1568 0.265E-02 702 F= -.13608460E+04 E0= -.13608460E+04 d E =-.808538E-02 curvature: -2.49 expect dE=-0.104E+00 dE for cont linesearch -0.386E-03 trial: gam= 1.95458 g(F)= 0.418E-01 g(S)= 0.000E+00 ort =-0.425E-02 (trialstep = 0.115E+00) search vector abs. value= 0.470E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134276791656E+04 -0.77265E-03 -0.70700E-01 1472 0.105E+00 0.263E-01 DAV: 2 -0.134276925591E+04 -0.13394E-02 -0.15623E-02 1600 0.153E-01 0.103E-01 DAV: 3 -0.134276920494E+04 0.50976E-04 -0.43702E-04 1632 0.288E-02 703 F= -.13608496E+04 E0= -.13608496E+04 d E =-.355375E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003554 1 .order -0.003457 -0.003835 -0.003079 step: 0.4585(harm= 0.5816) dis= 0.00993 next Energy= -1360.855779 (dE=-0.973E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134275878050E+04 0.10475E-01 -0.63760E+00 1408 0.317E+00 0.781E-01 DAV: 2 -0.134277124077E+04 -0.12460E-01 -0.14346E-01 1600 0.463E-01 0.305E-01 DAV: 3 -0.134277066405E+04 0.57672E-03 -0.38224E-03 1792 0.855E-02 0.185E-01 DAV: 4 -0.134277052891E+04 0.13513E-03 -0.24785E-03 1632 0.742E-02 0.692E-02 DAV: 5 -0.134277053535E+04 -0.64407E-05 -0.41056E-04 1664 0.315E-02 704 F= -.13608553E+04 E0= -.13608553E+04 d E =-.923861E-02 curvature: -3.80 expect dE=-0.156E+00 dE for cont linesearch -0.262E-03 trial: gam= 0.30355 g(F)= 0.410E-01 g(S)= 0.000E+00 ort = 0.569E-02 (trialstep = 0.183E+00) search vector abs. value= 0.878E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134277484126E+04 -0.43123E-02 -0.41167E-01 1472 0.833E-01 0.335E-01 DAV: 2 -0.134277577591E+04 -0.93465E-03 -0.11731E-02 1696 0.136E-01 0.129E-01 DAV: 3 -0.134277566275E+04 0.11315E-03 -0.47014E-04 1600 0.346E-02 0.664E-02 DAV: 4 -0.134277565350E+04 0.92530E-05 -0.13283E-04 1248 0.195E-02 705 F= -.13608610E+04 E0= -.13608610E+04 d E =-.575461E-02 trial-energy change: -0.005755 1 .order -0.005715 -0.007837 -0.003593 step: 0.3386(harm= 0.3386) dis= 0.00269 next Energy= -1360.862523 (dE=-0.724E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134277609590E+04 -0.43315E-03 -0.29381E-01 1472 0.703E-01 0.282E-01 DAV: 2 -0.134277674176E+04 -0.64586E-03 -0.82435E-03 1696 0.115E-01 0.109E-01 DAV: 3 -0.134277665341E+04 0.88355E-04 -0.34428E-04 1536 0.292E-02 706 F= -.13608626E+04 E0= -.13608626E+04 d E =-.729286E-02 curvature: -0.35 expect dE=-0.527E-02 dE for cont linesearch -0.576E-06 trial: gam= 0.43208 g(F)= 0.152E-01 g(S)= 0.000E+00 ort =-0.381E-03 (trialstep = 0.214E+00) search vector abs. value= 0.312E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134277850452E+04 -0.17628E-02 -0.17411E-01 1472 0.555E-01 0.249E-01 DAV: 2 -0.134277886313E+04 -0.35862E-03 -0.49548E-03 1728 0.900E-02 0.807E-02 DAV: 3 -0.134277882266E+04 0.40475E-04 -0.18384E-04 1344 0.208E-02 707 F= -.13608652E+04 E0= -.13608652E+04 d E =-.261990E-02 trial-energy change: -0.002620 1 .order -0.002600 -0.003215 -0.001985 step: 0.5608(harm= 0.5608) dis= 0.00316 next Energy= -1360.866784 (dE=-0.420E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134277874144E+04 0.12169E-03 -0.45233E-01 1472 0.895E-01 0.405E-01 DAV: 2 -0.134277963130E+04 -0.88986E-03 -0.12805E-02 1728 0.145E-01 0.137E-01 DAV: 3 -0.134277951361E+04 0.11769E-03 -0.54274E-04 1664 0.337E-02 0.651E-02 DAV: 4 -0.134277949398E+04 0.19627E-04 -0.26281E-04 1440 0.223E-02 708 F= -.13608666E+04 E0= -.13608666E+04 d E =-.402073E-02 curvature: -0.58 expect dE=-0.102E-01 dE for cont linesearch -0.309E-04 trial: gam= 1.16660 g(F)= 0.174E-01 g(S)= 0.000E+00 ort =-0.129E-02 (trialstep = 0.156E+00) search vector abs. value= 0.569E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278103518E+04 -0.15216E-02 -0.15496E-01 1472 0.517E-01 0.196E-01 DAV: 2 -0.134278136929E+04 -0.33411E-03 -0.44722E-03 1696 0.851E-02 0.650E-02 DAV: 3 -0.134278133635E+04 0.32935E-04 -0.14999E-04 1216 0.194E-02 709 F= -.13608687E+04 E0= -.13608687E+04 d E =-.212470E-02 trial-energy change: -0.002125 1 .order -0.002119 -0.002475 -0.001764 step: 0.5420(harm= 0.5420) dis= 0.00446 next Energy= -1360.870908 (dE=-0.431E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278066001E+04 0.70928E-03 -0.94389E-01 1472 0.128E+00 0.482E-01 DAV: 2 -0.134278255502E+04 -0.18950E-02 -0.25577E-02 1760 0.204E-01 0.163E-01 DAV: 3 -0.134278237553E+04 0.17949E-03 -0.97254E-04 1728 0.445E-02 0.899E-02 DAV: 4 -0.134278234510E+04 0.30423E-04 -0.50849E-04 1504 0.307E-02 710 F= -.13608704E+04 E0= -.13608704E+04 d E =-.383933E-02 curvature: -0.97 expect dE=-0.146E-01 dE for cont linesearch -0.122E-03 trial: gam= 0.81407 g(F)= 0.151E-01 g(S)= 0.000E+00 ort =-0.267E-02 (trialstep = 0.233E+00) search vector abs. value= 0.484E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278345862E+04 -0.10831E-02 -0.29129E-01 1472 0.686E-01 0.222E-01 DAV: 2 -0.134278413735E+04 -0.67873E-03 -0.80461E-03 1600 0.113E-01 0.932E-02 DAV: 3 -0.134278408338E+04 0.53963E-04 -0.20908E-04 1248 0.234E-02 711 F= -.13608728E+04 E0= -.13608728E+04 d E =-.231476E-02 trial-energy change: -0.002315 1 .order -0.002288 -0.003004 -0.001571 step: 0.4883(harm= 0.4883) dis= 0.00385 next Energy= -1360.873589 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278354762E+04 0.58973E-03 -0.34317E-01 1472 0.744E-01 0.243E-01 DAV: 2 -0.134278429268E+04 -0.74506E-03 -0.90201E-03 1632 0.119E-01 0.105E-01 DAV: 3 -0.134278423268E+04 0.60005E-04 -0.25434E-04 1440 0.242E-02 712 F= -.13608735E+04 E0= -.13608735E+04 d E =-.309741E-02 curvature: -0.92 expect dE=-0.133E-01 dE for cont linesearch -0.504E-05 trial: gam= 0.84474 g(F)= 0.145E-01 g(S)= 0.000E+00 ort =-0.516E-03 (trialstep = 0.284E+00) search vector abs. value= 0.481E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278571326E+04 -0.14206E-02 -0.40828E-01 1472 0.817E-01 0.295E-01 DAV: 2 -0.134278656192E+04 -0.84866E-03 -0.10587E-02 1600 0.129E-01 0.101E-01 DAV: 3 -0.134278650771E+04 0.54212E-04 -0.34092E-04 1568 0.264E-02 713 F= -.13608768E+04 E0= -.13608768E+04 d E =-.330140E-02 trial-energy change: -0.003301 1 .order -0.003283 -0.003984 -0.002582 step: 0.8069(harm= 0.8069) dis= 0.00666 next Energy= -1360.879197 (dE=-0.566E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278425483E+04 0.23071E-02 -0.13882E+00 1408 0.151E+00 0.547E-01 DAV: 2 -0.134278710343E+04 -0.28486E-02 -0.35884E-02 1632 0.237E-01 0.194E-01 DAV: 3 -0.134278688948E+04 0.21395E-03 -0.12380E-03 1728 0.497E-02 0.101E-01 DAV: 4 -0.134278683584E+04 0.53646E-04 -0.47897E-04 1600 0.313E-02 714 F= -.13608791E+04 E0= -.13608791E+04 d E =-.552505E-02 curvature: -1.38 expect dE=-0.306E-01 dE for cont linesearch -0.496E-04 trial: gam= 1.66189 g(F)= 0.221E-01 g(S)= 0.000E+00 ort =-0.131E-02 (trialstep = 0.124E+00) search vector abs. value= 0.151E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278793714E+04 -0.10477E-02 -0.24085E-01 1472 0.624E-01 0.221E-01 DAV: 2 -0.134278847865E+04 -0.54151E-03 -0.65287E-03 1632 0.101E-01 0.762E-02 DAV: 3 -0.134278844969E+04 0.28969E-04 -0.17151E-04 1216 0.204E-02 715 F= -.13608813E+04 E0= -.13608813E+04 d E =-.225141E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002251 1 .order -0.002190 -0.002470 -0.001910 step: 0.4967(harm= 0.5480) dis= 0.00742 next Energy= -1360.884514 (dE=-0.545E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278390905E+04 0.45696E-02 -0.21562E+00 1408 0.187E+00 0.658E-01 DAV: 2 -0.134278869967E+04 -0.47906E-02 -0.56883E-02 1632 0.297E-01 0.233E-01 DAV: 3 -0.134278839406E+04 0.30561E-03 -0.16425E-03 1760 0.579E-02 0.125E-01 DAV: 4 -0.134278832028E+04 0.73780E-04 -0.88197E-04 1664 0.444E-02 716 F= -.13608831E+04 E0= -.13608831E+04 d E =-.404404E-02 curvature: -2.04 expect dE=-0.468E-01 dE for cont linesearch -0.648E-03 ZBRENT: interpolating opt : 0.3812 next Energy= -1360.883506 (dE=-0.444E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278870452E+04 -0.31046E-03 -0.20712E-01 1472 0.580E-01 0.190E-01 DAV: 2 -0.134278919509E+04 -0.49057E-03 -0.53812E-03 1664 0.910E-02 0.668E-02 DAV: 3 -0.134278916696E+04 0.28131E-04 -0.11530E-04 1152 0.160E-02 717 F= -.13608834E+04 E0= -.13608834E+04 d E =-.429352E-02 curvature: -1.26 expect dE=-0.173E-01 dE for cont linesearch -0.640E-05 trial: gam= 0.50163 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.875E-03 (trialstep = 0.176E+00) search vector abs. value= 0.525E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278988518E+04 -0.69009E-03 -0.17184E-01 1472 0.525E-01 0.194E-01 DAV: 2 -0.134279030670E+04 -0.42151E-03 -0.50482E-03 1632 0.891E-02 0.821E-02 DAV: 3 -0.134279026907E+04 0.37623E-04 -0.13424E-04 1216 0.181E-02 718 F= -.13608854E+04 E0= -.13608854E+04 d E =-.203675E-02 trial-energy change: -0.002037 1 .order -0.002060 -0.002485 -0.001634 step: 0.5124(harm= 0.5124) dis= 0.00421 next Energy= -1360.886983 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278873884E+04 0.15679E-02 -0.61490E-01 1408 0.992E-01 0.379E-01 DAV: 2 -0.134279009544E+04 -0.13566E-02 -0.17141E-02 1600 0.165E-01 0.166E-01 DAV: 3 -0.134278997543E+04 0.12002E-03 -0.56130E-04 1664 0.343E-02 0.892E-02 DAV: 4 -0.134278994000E+04 0.35425E-04 -0.24649E-04 1376 0.240E-02 719 F= -.13608869E+04 E0= -.13608869E+04 d E =-.350321E-02 curvature: -0.95 expect dE=-0.125E-01 dE for cont linesearch -0.777E-05 trial: gam= 1.10268 g(F)= 0.132E-01 g(S)= 0.000E+00 ort =-0.655E-03 (trialstep = 0.169E+00) search vector abs. value= 0.756E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279024334E+04 -0.26791E-03 -0.21339E-01 1472 0.578E-01 0.191E-01 DAV: 2 -0.134279071877E+04 -0.47543E-03 -0.58971E-03 1696 0.938E-02 0.702E-02 DAV: 3 -0.134279069090E+04 0.27867E-04 -0.15418E-04 1280 0.184E-02 720 F= -.13608889E+04 E0= -.13608889E+04 d E =-.199392E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001994 1 .order -0.001977 -0.002103 -0.001851 step: 0.6751(harm= 1.4118) dis= 0.00674 next Energy= -1360.895654 (dE=-0.879E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278648622E+04 0.42325E-02 -0.19044E+00 1408 0.173E+00 0.557E-01 DAV: 2 -0.134279060928E+04 -0.41231E-02 -0.50531E-02 1696 0.275E-01 0.205E-01 DAV: 3 -0.134279037098E+04 0.23830E-03 -0.14442E-03 1728 0.515E-02 0.119E-01 DAV: 4 -0.134279032811E+04 0.42878E-04 -0.10074E-03 1568 0.425E-02 0.468E-02 DAV: 5 -0.134279032495E+04 0.31557E-05 -0.13045E-04 1344 0.191E-02 721 F= -.13608922E+04 E0= -.13608922E+04 d E =-.536914E-02 curvature: -2.78 expect dE=-0.364E-01 dE for cont linesearch -0.229E-03 trial: gam= 0.69550 g(F)= 0.131E-01 g(S)= 0.000E+00 ort = 0.249E-02 (trialstep = 0.270E+00) search vector abs. value= 0.531E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279138745E+04 -0.10593E-02 -0.42739E-01 1408 0.810E-01 0.351E-01 DAV: 2 -0.134279242505E+04 -0.10376E-02 -0.12636E-02 1664 0.136E-01 0.137E-01 DAV: 3 -0.134279232613E+04 0.98921E-04 -0.36493E-04 1568 0.299E-02 722 F= -.13608950E+04 E0= -.13608950E+04 d E =-.279752E-02 trial-energy change: -0.002798 1 .order -0.002740 -0.004004 -0.001475 step: 0.4276(harm= 0.4276) dis= 0.00353 next Energy= -1360.895399 (dE=-0.317E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279199659E+04 0.42846E-03 -0.14090E-01 1472 0.466E-01 0.208E-01 DAV: 2 -0.134279228038E+04 -0.28379E-03 -0.38608E-03 1696 0.768E-02 0.922E-02 DAV: 3 -0.134279225111E+04 0.29277E-04 -0.12996E-04 1184 0.175E-02 723 F= -.13608954E+04 E0= -.13608954E+04 d E =-.318697E-02 curvature: -0.77 expect dE=-0.606E-02 dE for cont linesearch -0.334E-06 trial: gam= 0.77143 g(F)= 0.792E-02 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.302E+00) search vector abs. value= 0.398E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279172030E+04 0.56008E-03 -0.42032E-01 1408 0.791E-01 0.284E-01 DAV: 2 -0.134279262599E+04 -0.90568E-03 -0.10686E-02 1568 0.123E-01 0.141E-01 DAV: 3 -0.134279256189E+04 0.64097E-04 -0.30303E-04 1664 0.249E-02 724 F= -.13608972E+04 E0= -.13608972E+04 d E =-.181173E-02 trial-energy change: -0.001812 1 .order -0.001768 -0.002423 -0.001112 step: 0.5573(harm= 0.5573) dis= 0.00417 next Energy= -1360.897655 (dE=-0.224E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279133968E+04 0.12863E-02 -0.29973E-01 1472 0.667E-01 0.248E-01 DAV: 2 -0.134279194277E+04 -0.60309E-03 -0.73735E-03 1632 0.103E-01 0.126E-01 DAV: 3 -0.134279189890E+04 0.43865E-04 -0.23752E-04 1504 0.223E-02 725 F= -.13608978E+04 E0= -.13608978E+04 d E =-.242398E-02 curvature: -1.38 expect dE=-0.147E-01 dE for cont linesearch -0.254E-04 trial: gam= 0.97665 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.856E-03 (trialstep = 0.279E+00) search vector abs. value= 0.503E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279160846E+04 0.33431E-03 -0.45091E-01 1408 0.829E-01 0.278E-01 DAV: 2 -0.134279260401E+04 -0.99555E-03 -0.11764E-02 1632 0.131E-01 0.109E-01 DAV: 3 -0.134279253517E+04 0.68832E-04 -0.30506E-04 1536 0.255E-02 726 F= -.13609003E+04 E0= -.13609003E+04 d E =-.248001E-02 trial-energy change: -0.002480 1 .order -0.002411 -0.003206 -0.001616 step: 0.5627(harm= 0.5627) dis= 0.00466 next Energy= -1360.901071 (dE=-0.323E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279060271E+04 0.20013E-02 -0.46239E-01 1408 0.838E-01 0.287E-01 DAV: 2 -0.134279157608E+04 -0.97336E-03 -0.11785E-02 1632 0.131E-01 0.122E-01 DAV: 3 -0.134279150715E+04 0.68924E-04 -0.32872E-04 1536 0.264E-02 727 F= -.13609012E+04 E0= -.13609012E+04 d E =-.332799E-02 curvature: -1.23 expect dE=-0.136E-01 dE for cont linesearch -0.154E-08 trial: gam= 1.21291 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.794E-05 (trialstep = 0.199E+00) search vector abs. value= 0.850E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279170865E+04 -0.13258E-03 -0.37694E-01 1408 0.737E-01 0.237E-01 DAV: 2 -0.134279246070E+04 -0.75205E-03 -0.91899E-03 1600 0.112E-01 0.124E-01 DAV: 3 -0.134279241605E+04 0.44657E-04 -0.26293E-04 1568 0.228E-02 728 F= -.13609031E+04 E0= -.13609031E+04 d E =-.195716E-02 trial-energy change: -0.001957 1 .order -0.001900 -0.002190 -0.001610 step: 0.7510(harm= 0.7510) dis= 0.00854 next Energy= -1360.905307 (dE=-0.414E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278528755E+04 0.71732E-02 -0.29388E+00 1408 0.206E+00 0.648E-01 DAV: 2 -0.134279143584E+04 -0.61483E-02 -0.73822E-02 1600 0.316E-01 0.344E-01 DAV: 3 -0.134279098745E+04 0.44839E-03 -0.19749E-03 1728 0.623E-02 0.189E-01 DAV: 4 -0.134279091442E+04 0.73026E-04 -0.13160E-03 1568 0.490E-02 0.511E-02 DAV: 5 -0.134279091132E+04 0.31013E-05 -0.23278E-04 1568 0.229E-02 729 F= -.13609046E+04 E0= -.13609046E+04 d E =-.338699E-02 curvature: -2.89 expect dE=-0.640E-01 dE for cont linesearch -0.278E-03 ZBRENT: interpolating opt : 0.6071 next Energy= -1360.904760 (dE=-0.359E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279155818E+04 -0.64375E-03 -0.20102E-01 1408 0.538E-01 0.161E-01 DAV: 2 -0.134279197569E+04 -0.41751E-03 -0.48831E-03 1632 0.818E-02 0.886E-02 DAV: 3 -0.134279194592E+04 0.29772E-04 -0.11965E-04 1280 0.158E-02 730 F= -.13609048E+04 E0= -.13609048E+04 d E =-.365424E-02 curvature: -2.14 expect dE=-0.318E-01 dE for cont linesearch -0.190E-05 trial: gam= 1.27613 g(F)= 0.149E-01 g(S)= 0.000E+00 ort =-0.274E-03 (trialstep = 0.156E+00) search vector abs. value= 0.153E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279178210E+04 0.19358E-03 -0.43963E-01 1408 0.771E-01 0.196E-01 DAV: 2 -0.134279277651E+04 -0.99440E-03 -0.11087E-02 1632 0.118E-01 0.935E-02 DAV: 3 -0.134279271536E+04 0.61143E-04 -0.18578E-04 1344 0.200E-02 731 F= -.13609068E+04 E0= -.13609068E+04 d E =-.193000E-02 trial-energy change: -0.001930 1 .order -0.001925 -0.002266 -0.001583 step: 0.5180(harm= 0.5180) dis= 0.00841 next Energy= -1360.908581 (dE=-0.376E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278746493E+04 0.53116E-02 -0.23062E+00 1408 0.177E+00 0.465E-01 DAV: 2 -0.134279228463E+04 -0.48197E-02 -0.55627E-02 1600 0.265E-01 0.218E-01 DAV: 3 -0.134279201282E+04 0.27180E-03 -0.11108E-03 1696 0.462E-02 0.130E-01 DAV: 4 -0.134279193968E+04 0.73147E-04 -0.89521E-04 1536 0.420E-02 732 F= -.13609087E+04 E0= -.13609087E+04 d E =-.385261E-02 curvature: -2.72 expect dE=-0.495E-01 dE for cont linesearch -0.121E-03 trial: gam= 1.06778 g(F)= 0.182E-01 g(S)= 0.000E+00 ort =-0.261E-02 (trialstep = 0.187E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279139532E+04 0.61750E-03 -0.78423E-01 1408 0.104E+00 0.300E-01 DAV: 2 -0.134279307896E+04 -0.16836E-02 -0.19635E-02 1600 0.160E-01 0.138E-01 DAV: 3 -0.134279298528E+04 0.93686E-04 -0.42339E-04 1664 0.301E-02 733 F= -.13609114E+04 E0= -.13609114E+04 d E =-.275317E-02 trial-energy change: -0.002753 1 .order -0.002518 -0.002878 -0.002158 step: 0.7465(harm= 0.7465) dis= 0.01278 next Energy= -1360.914424 (dE=-0.575E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134277576028E+04 0.17319E-01 -0.69538E+00 1408 0.310E+00 0.894E-01 DAV: 2 -0.134279055551E+04 -0.14795E-01 -0.16942E-01 1568 0.468E-01 0.429E-01 DAV: 3 -0.134278965015E+04 0.90536E-03 -0.36486E-03 1760 0.860E-02 0.248E-01 DAV: 4 -0.134278947064E+04 0.17951E-03 -0.29176E-03 1568 0.735E-02 0.671E-02 DAV: 5 -0.134278946674E+04 0.39051E-05 -0.47246E-04 1600 0.320E-02 734 F= -.13609130E+04 E0= -.13609130E+04 d E =-.437367E-02 curvature: -4.52 expect dE=-0.176E+00 dE for cont linesearch -0.105E-02 ZBRENT: interpolating opt : 0.5435 next Energy= -1360.913716 (dE=-0.504E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279014032E+04 -0.66968E-03 -0.92273E-01 1408 0.113E+00 0.309E-01 DAV: 2 -0.134279207474E+04 -0.19344E-02 -0.21858E-02 1600 0.169E-01 0.153E-01 DAV: 3 -0.134279195439E+04 0.12036E-03 -0.46492E-04 1632 0.302E-02 0.897E-02 DAV: 4 -0.134279193916E+04 0.15227E-04 -0.36981E-04 1536 0.262E-02 735 F= -.13609137E+04 E0= -.13609137E+04 d E =-.497731E-02 curvature: -2.88 expect dE=-0.541E-01 dE for cont linesearch -0.102E-03 trial: gam= 1.04261 g(F)= 0.188E-01 g(S)= 0.000E+00 ort = 0.257E-02 (trialstep = 0.212E+00) search vector abs. value= 0.227E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279099662E+04 0.95776E-03 -0.12489E+00 1408 0.132E+00 0.370E-01 DAV: 2 -0.134279369563E+04 -0.26990E-02 -0.30436E-02 1568 0.198E-01 0.164E-01 DAV: 3 -0.134279353082E+04 0.16481E-03 -0.58986E-04 1664 0.344E-02 0.972E-02 DAV: 4 -0.134279349581E+04 0.35002E-04 -0.49197E-04 1536 0.304E-02 736 F= -.13609169E+04 E0= -.13609169E+04 d E =-.324522E-02 trial-energy change: -0.003245 1 .order -0.003122 -0.004558 -0.001686 step: 0.3368(harm= 0.3368) dis= 0.00650 next Energy= -1360.917269 (dE=-0.362E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279258829E+04 0.94253E-03 -0.43483E-01 1408 0.776E-01 0.231E-01 DAV: 2 -0.134279352042E+04 -0.93213E-03 -0.10954E-02 1632 0.119E-01 0.103E-01 DAV: 3 -0.134279346724E+04 0.53177E-04 -0.21301E-04 1344 0.220E-02 737 F= -.13609179E+04 E0= -.13609179E+04 d E =-.421200E-02 curvature: -1.78 expect dE=-0.123E-01 dE for cont linesearch -0.172E-03 ZBRENT: increasing intervall opt : 0.5859 next Energy= -1360.918219 (dE=-0.457E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134278802145E+04 0.54990E-02 -0.17085E+00 1408 0.154E+00 0.447E-01 DAV: 2 -0.134279155837E+04 -0.35369E-02 -0.41185E-02 1568 0.232E-01 0.199E-01 DAV: 3 -0.134279136671E+04 0.19167E-03 -0.88234E-04 1728 0.418E-02 0.117E-01 DAV: 4 -0.134279133160E+04 0.35111E-04 -0.66380E-04 1536 0.360E-02 738 F= -.13609177E+04 E0= -.13609177E+04 d E =-.407657E-02 curvature: -3.67 expect dE=-0.651E-01 dE for cont linesearch -0.110E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4270 next Energy= -1360.918075 (dE=-0.442E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279158172E+04 -0.21502E-03 -0.69826E-01 1408 0.985E-01 0.267E-01 DAV: 2 -0.134279308864E+04 -0.15069E-02 -0.16730E-02 1568 0.147E-01 0.120E-01 DAV: 3 -0.134279300012E+04 0.88517E-04 -0.31016E-04 1568 0.247E-02 739 F= -.13609181E+04 E0= -.13609181E+04 d E =-.446767E-02 curvature: -0.70 expect dE=-0.642E-02 dE for cont linesearch -0.249E-05 trial: gam= 0.40225 g(F)= 0.912E-02 g(S)= 0.000E+00 ort = 0.896E-03 (trialstep = 0.255E+00) search vector abs. value= 0.466E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279292811E+04 0.16053E-03 -0.34632E-01 1408 0.707E-01 0.238E-01 DAV: 2 -0.134279374071E+04 -0.81260E-03 -0.93644E-03 1632 0.112E-01 0.120E-01 DAV: 3 -0.134279367550E+04 0.65215E-04 -0.23495E-04 1504 0.228E-02 740 F= -.13609198E+04 E0= -.13609198E+04 d E =-.171980E-02 trial-energy change: -0.001720 1 .order -0.001734 -0.002420 -0.001049 step: 0.4506(harm= 0.4506) dis= 0.00365 next Energy= -1360.920256 (dE=-0.214E-02) reached required accuracy - stopping structural energy minimisation