running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.615474657214E+04 0.61547E+04 -0.26847E+05 1408 0.161E+03 DAV: 2 0.322175475284E+03 -0.58326E+04 -0.56507E+04 1984 0.354E+02 DAV: 3 -0.722916800465E+03 -0.10451E+04 -0.10418E+04 1728 0.150E+02 DAV: 4 -0.751852916751E+03 -0.28936E+02 -0.28845E+02 1792 0.289E+01 DAV: 5 -0.753010696859E+03 -0.11578E+01 -0.11571E+01 2368 0.424E+00 0.126E+02 DAV: 6 -0.672627872109E+03 0.80383E+02 -0.36750E+02 1728 0.290E+01 0.742E+01 DAV: 7 -0.671518851955E+03 0.11090E+01 -0.20830E+01 1792 0.772E+00 0.123E+01 DAV: 8 -0.671131184656E+03 0.38767E+00 -0.12983E+00 1952 0.253E+00 0.402E+00 DAV: 9 -0.670954187745E+03 0.17700E+00 -0.33773E-01 1728 0.157E+00 0.128E+00 DAV: 10 -0.670906324218E+03 0.47864E-01 -0.13314E-01 1920 0.957E-01 0.697E-01 DAV: 11 -0.670893149559E+03 0.13175E-01 -0.49918E-02 1664 0.659E-01 0.347E-01 DAV: 12 -0.670891161169E+03 0.19884E-02 -0.20902E-02 1792 0.438E-01 0.181E-01 DAV: 13 -0.670896121417E+03 -0.49602E-02 -0.10863E-02 1664 0.308E-01 0.112E-01 DAV: 14 -0.670902453856E+03 -0.63324E-02 -0.59326E-03 1696 0.269E-01 0.694E-02 DAV: 15 -0.670907290381E+03 -0.48365E-02 -0.45890E-03 1664 0.150E-01 0.727E-02 DAV: 16 -0.670908617416E+03 -0.13270E-02 -0.67625E-04 1760 0.448E-02 0.545E-02 DAV: 17 -0.670909943684E+03 -0.13263E-02 -0.12206E-04 1696 0.190E-02 0.226E-02 DAV: 18 -0.670911859531E+03 -0.19158E-02 -0.17209E-04 1472 0.218E-02 0.265E-02 DAV: 19 -0.670912624503E+03 -0.76497E-03 -0.74570E-05 1600 0.143E-02 0.128E-02 DAV: 20 -0.670913052862E+03 -0.42836E-03 -0.13129E-05 1280 0.662E-03 0.799E-03 DAV: 21 -0.670913494213E+03 -0.44135E-03 -0.20702E-05 1408 0.643E-03 0.435E-03 DAV: 22 -0.670913794985E+03 -0.30077E-03 -0.15352E-05 1376 0.607E-03 0.282E-03 DAV: 23 -0.670913912035E+03 -0.11705E-03 -0.20005E-06 1088 0.300E-03 0.172E-03 DAV: 24 -0.670913991193E+03 -0.79157E-04 -0.11972E-06 1152 0.207E-03 0.135E-03 DAV: 25 -0.670914028477E+03 -0.37285E-04 -0.87249E-08 1120 0.149E-03 0.649E-04 DAV: 26 -0.670914045303E+03 -0.16825E-04 0.68626E-07 1152 0.891E-04 0.405E-04 DAV: 27 -0.670914054237E+03 -0.89346E-05 0.86724E-07 1152 0.517E-04 1 F= -.68044808E+03 E0= -.68044808E+03 d E =-.680448E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.296E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.296E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670912652592E+03 0.13927E-02 -0.61129E-01 1568 0.145E+00 0.530E-01 DAV: 2 -0.670913920566E+03 -0.12680E-02 -0.17749E-02 1728 0.232E-01 0.198E-01 DAV: 3 -0.670913682799E+03 0.23777E-03 -0.73299E-04 1664 0.550E-02 0.964E-02 DAV: 4 -0.670913622995E+03 0.59804E-04 -0.37687E-04 1664 0.386E-02 0.328E-02 DAV: 5 -0.670913616253E+03 0.67428E-05 -0.61758E-05 1728 0.181E-02 2 F= -.68044798E+03 E0= -.68044798E+03 d E =0.104646E-03 trial-energy change: 0.000105 1 .order 0.000086 -0.002961 0.003133 step: 0.4858(harm= 0.4858) dis= 0.00090 next Energy= -680.448801 (dE=-0.719E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670914355088E+03 -0.73209E-03 -0.16166E-01 1600 0.748E-01 0.270E-01 DAV: 2 -0.670914684379E+03 -0.32929E-03 -0.46570E-03 1696 0.119E-01 0.102E-01 DAV: 3 -0.670914624207E+03 0.60172E-04 -0.19847E-04 1696 0.284E-02 0.493E-02 DAV: 4 -0.670914613006E+03 0.11201E-04 -0.97787E-05 1664 0.193E-02 0.164E-02 DAV: 5 -0.670914612918E+03 0.88490E-07 -0.12483E-05 1280 0.887E-03 3 F= -.68044880E+03 E0= -.68044880E+03 d E =-.721412E-03 curvature: -0.24 expect dE=-0.780E-03 dE for cont linesearch -0.216E-07 trial: gam= 1.09047 g(F)= 0.321E-02 g(S)= 0.000E+00 ort =-0.162E-04 (trialstep = 0.397E+00) search vector abs. value= 0.670E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670914692531E+03 -0.79525E-04 -0.21758E-01 1536 0.865E-01 0.232E-01 DAV: 2 -0.670915095642E+03 -0.40311E-03 -0.52422E-03 1696 0.125E-01 0.733E-02 DAV: 3 -0.670915046735E+03 0.48907E-04 -0.18367E-04 1696 0.274E-02 0.377E-02 DAV: 4 -0.670915034154E+03 0.12581E-04 -0.10997E-04 1632 0.210E-02 0.150E-02 DAV: 5 -0.670915033109E+03 0.10454E-05 -0.14263E-05 1440 0.893E-03 4 F= -.68044969E+03 E0= -.68044969E+03 d E =-.884771E-03 trial-energy change: -0.000885 1 .order -0.000891 -0.001267 -0.000515 step: 0.6678(harm= 0.6678) dis= 0.00200 next Energy= -680.449870 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670914724969E+03 0.30919E-03 -0.10162E-01 1536 0.591E-01 0.162E-01 DAV: 2 -0.670914917011E+03 -0.19204E-03 -0.24859E-03 1728 0.858E-02 0.503E-02 DAV: 3 -0.670914891577E+03 0.25434E-04 -0.82316E-05 1696 0.190E-02 0.254E-02 DAV: 4 -0.670914885465E+03 0.61121E-05 -0.55360E-05 1696 0.149E-02 5 F= -.68044986E+03 E0= -.68044986E+03 d E =-.105386E-02 curvature: -0.70 expect dE=-0.211E-02 dE for cont linesearch -0.276E-05 trial: gam= 0.93735 g(F)= 0.301E-02 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.351E+00) search vector abs. value= 0.859E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915188203E+03 -0.29663E-03 -0.18921E-01 1536 0.800E-01 0.166E-01 DAV: 2 -0.670915569781E+03 -0.38158E-03 -0.46322E-03 1728 0.117E-01 0.727E-02 DAV: 3 -0.670915532278E+03 0.37504E-04 -0.13350E-04 1728 0.248E-02 0.392E-02 DAV: 4 -0.670915527319E+03 0.49584E-05 -0.83031E-05 1632 0.176E-02 6 F= -.68045061E+03 E0= -.68045061E+03 d E =-.750940E-03 trial-energy change: -0.000751 1 .order -0.000684 -0.001005 -0.000362 step: 0.4601(harm= 0.5493) dis= 0.00156 next Energy= -680.450666 (dE=-0.809E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915567860E+03 -0.35582E-04 -0.18250E-02 1632 0.248E-01 0.545E-02 DAV: 2 -0.670915605574E+03 -0.37714E-04 -0.46939E-04 1728 0.369E-02 0.258E-02 DAV: 3 -0.670915600961E+03 0.46128E-05 -0.15053E-05 1280 0.901E-03 7 F= -.68045072E+03 E0= -.68045072E+03 d E =-.857898E-03 curvature: -0.66 expect dE=-0.174E-02 dE for cont linesearch -0.429E-04 ZBRENT: increasing intervall opt : 0.6774 next Energy= -680.450817 (dE=-0.959E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915453459E+03 0.15211E-03 -0.71629E-02 1600 0.492E-01 0.105E-01 DAV: 2 -0.670915589465E+03 -0.13601E-03 -0.17055E-03 1696 0.711E-02 0.467E-02 DAV: 3 -0.670915574692E+03 0.14773E-04 -0.48253E-05 1664 0.148E-02 0.249E-02 DAV: 4 -0.670915571302E+03 0.33897E-05 -0.29117E-05 1568 0.108E-02 8 F= -.68045075E+03 E0= -.68045075E+03 d E =-.894298E-03 curvature: -1.56 expect dE=-0.867E-02 dE for cont linesearch -0.459E-04 trial: gam= 1.98211 g(F)= 0.557E-02 g(S)= 0.000E+00 ort =-0.503E-03 (trialstep = 0.959E-01) search vector abs. value= 0.373E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915730495E+03 -0.15580E-03 -0.62507E-02 1568 0.460E-01 0.673E-02 DAV: 2 -0.670915855425E+03 -0.12493E-03 -0.14588E-03 1600 0.655E-02 0.384E-02 DAV: 3 -0.670915846330E+03 0.90944E-05 -0.34979E-05 1664 0.129E-02 9 F= -.68045118E+03 E0= -.68045118E+03 d E =-.431465E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000431 1 .order -0.000417 -0.000439 -0.000396 step: 0.3835(harm= 0.9898) dis= 0.00294 next Energy= -680.453015 (dE=-0.226E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915308869E+03 0.54656E-03 -0.55791E-01 1472 0.137E+00 0.203E-01 DAV: 2 -0.670916374056E+03 -0.10652E-02 -0.12538E-02 1600 0.193E-01 0.114E-01 DAV: 3 -0.670916299129E+03 0.74927E-04 -0.30948E-04 1792 0.367E-02 0.694E-02 DAV: 4 -0.670916277726E+03 0.21403E-04 -0.32537E-04 1600 0.373E-02 0.259E-02 DAV: 5 -0.670916274000E+03 0.37254E-05 -0.63071E-05 1728 0.168E-02 10 F= -.68045208E+03 E0= -.68045208E+03 d E =-.132448E-02 curvature: -2.18 expect dE=-0.889E-02 dE for cont linesearch -0.269E-03 ZBRENT: increasing intervall opt : 0.9588 next Energy= -680.452166 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670911353959E+03 0.49238E-02 -0.22423E+00 1472 0.276E+00 0.401E-01 DAV: 2 -0.670915849840E+03 -0.44959E-02 -0.51768E-02 1632 0.391E-01 0.224E-01 DAV: 3 -0.670915522589E+03 0.32725E-03 -0.12293E-03 1792 0.747E-02 0.137E-01 DAV: 4 -0.670915424996E+03 0.97593E-04 -0.14044E-03 1600 0.766E-02 0.532E-02 DAV: 5 -0.670915404652E+03 0.20344E-04 -0.27731E-04 1728 0.351E-02 0.288E-02 DAV: 6 -0.670915406094E+03 -0.14415E-05 -0.68021E-05 1568 0.145E-02 11 F= -.68045212E+03 E0= -.68045212E+03 d E =-.136919E-02 curvature: -0.73 expect dE=-0.768E-02 dE for cont linesearch -0.103E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6616 next Energy= -680.452374 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670915078895E+03 0.32576E-03 -0.59693E-01 1472 0.142E+00 0.203E-01 DAV: 2 -0.670916255183E+03 -0.11763E-02 -0.13575E-02 1600 0.201E-01 0.116E-01 DAV: 3 -0.670916173794E+03 0.81388E-04 -0.32454E-04 1792 0.380E-02 0.712E-02 DAV: 4 -0.670916155634E+03 0.18160E-04 -0.36889E-04 1664 0.391E-02 0.273E-02 DAV: 5 -0.670916152277E+03 0.33573E-05 -0.71639E-05 1760 0.177E-02 12 F= -.68045240E+03 E0= -.68045240E+03 d E =-.164689E-02 curvature: -2.12 expect dE=-0.122E-01 dE for cont linesearch -0.801E-06 trial: gam= 0.64266 g(F)= 0.574E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.209E+00) search vector abs. value= 0.213E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670916679070E+03 -0.52344E-03 -0.17002E-01 1536 0.764E-01 0.135E-01 DAV: 2 -0.670917002790E+03 -0.32372E-03 -0.40568E-03 1632 0.111E-01 0.712E-02 DAV: 3 -0.670916967905E+03 0.34885E-04 -0.11809E-04 1760 0.232E-02 0.403E-02 DAV: 4 -0.670916959860E+03 0.80453E-05 -0.86789E-05 1632 0.191E-02 13 F= -.68045335E+03 E0= -.68045335E+03 d E =-.953666E-03 trial-energy change: -0.000954 1 .order -0.000904 -0.001216 -0.000593 step: 0.3235(harm= 0.4080) dis= 0.00211 next Energy= -680.453523 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670917080185E+03 -0.11228E-03 -0.51052E-02 1536 0.418E-01 0.780E-02 DAV: 2 -0.670917176575E+03 -0.96390E-04 -0.12774E-03 1632 0.621E-02 0.411E-02 DAV: 3 -0.670917164856E+03 0.11719E-04 -0.41118E-05 1632 0.143E-02 0.230E-02 DAV: 4 -0.670917163092E+03 0.17639E-05 -0.31141E-05 1504 0.115E-02 14 F= -.68045363E+03 E0= -.68045363E+03 d E =-.123599E-02 curvature: -0.61 expect dE=-0.114E-02 dE for cont linesearch -0.697E-04 ZBRENT: increasing intervall opt : 0.5525 next Energy= -680.453698 (dE=-0.130E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670916731174E+03 0.43368E-03 -0.20348E-01 1472 0.835E-01 0.150E-01 DAV: 2 -0.670917122479E+03 -0.39130E-03 -0.49812E-03 1664 0.123E-01 0.782E-02 DAV: 3 -0.670917078562E+03 0.43917E-04 -0.15113E-04 1760 0.267E-02 0.441E-02 DAV: 4 -0.670917068697E+03 0.98648E-05 -0.11389E-04 1632 0.217E-02 0.165E-02 DAV: 5 -0.670917067574E+03 0.11231E-05 -0.19662E-05 1504 0.104E-02 15 F= -.68045370E+03 E0= -.68045370E+03 d E =-.129670E-02 curvature: -0.56 expect dE=-0.275E-02 dE for cont linesearch -0.369E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4535 next Energy= -680.453754 (dE=-0.136E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670917128111E+03 -0.59414E-04 -0.38060E-02 1536 0.361E-01 0.631E-02 DAV: 2 -0.670917200359E+03 -0.72249E-04 -0.90877E-04 1632 0.528E-02 0.333E-02 DAV: 3 -0.670917193397E+03 0.69624E-05 -0.26190E-05 1568 0.111E-02 16 F= -.68045375E+03 E0= -.68045375E+03 d E =-.135531E-02 curvature: -0.89 expect dE=-0.276E-02 dE for cont linesearch -0.160E-06 trial: gam= 0.59920 g(F)= 0.310E-02 g(S)= 0.000E+00 ort = 0.619E-04 (trialstep = 0.258E+00) search vector abs. value= 0.108E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670917518591E+03 -0.31823E-03 -0.12285E-01 1472 0.647E-01 0.161E-01 DAV: 2 -0.670917788849E+03 -0.27026E-03 -0.31866E-03 1728 0.962E-02 0.725E-02 DAV: 3 -0.670917759987E+03 0.28862E-04 -0.91567E-05 1664 0.210E-02 0.380E-02 DAV: 4 -0.670917757864E+03 0.21234E-05 -0.72177E-05 1632 0.162E-02 17 F= -.68045438E+03 E0= -.68045438E+03 d E =-.629249E-03 trial-energy change: -0.000629 1 .order -0.000601 -0.000810 -0.000391 step: 0.4980(harm= 0.4980) dis= 0.00193 next Energy= -680.454536 (dE=-0.782E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670917767830E+03 -0.78427E-05 -0.10621E-01 1536 0.600E-01 0.156E-01 DAV: 2 -0.670917991940E+03 -0.22411E-03 -0.27606E-03 1696 0.896E-02 0.727E-02 DAV: 3 -0.670917967501E+03 0.24439E-04 -0.86074E-05 1664 0.203E-02 0.375E-02 DAV: 4 -0.670917966633E+03 0.86822E-06 -0.67020E-05 1632 0.157E-02 18 F= -.68045465E+03 E0= -.68045465E+03 d E =-.897572E-03 curvature: -0.86 expect dE=-0.215E-02 dE for cont linesearch -0.563E-05 trial: gam= 0.67420 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.306E+00) search vector abs. value= 0.779E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670918349935E+03 -0.38243E-03 -0.10110E-01 1408 0.591E-01 0.124E-01 DAV: 2 -0.670918563148E+03 -0.21321E-03 -0.25871E-03 1632 0.884E-02 0.490E-02 DAV: 3 -0.670918541537E+03 0.21610E-04 -0.84070E-05 1696 0.208E-02 0.250E-02 DAV: 4 -0.670918538516E+03 0.30217E-05 -0.42899E-05 1600 0.133E-02 19 F= -.68045531E+03 E0= -.68045531E+03 d E =-.657625E-03 trial-energy change: -0.000658 1 .order -0.000622 -0.000822 -0.000422 step: 0.6292(harm= 0.6292) dis= 0.00235 next Energy= -680.455497 (dE=-0.845E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670918498648E+03 0.42889E-04 -0.11273E-01 1472 0.624E-01 0.133E-01 DAV: 2 -0.670918731793E+03 -0.23314E-03 -0.28427E-03 1664 0.926E-02 0.542E-02 DAV: 3 -0.670918704334E+03 0.27459E-04 -0.94955E-05 1760 0.223E-02 0.274E-02 DAV: 4 -0.670918699170E+03 0.51638E-05 -0.48455E-05 1568 0.143E-02 20 F= -.68045556E+03 E0= -.68045556E+03 d E =-.908084E-03 curvature: -0.91 expect dE=-0.285E-02 dE for cont linesearch -0.316E-07 trial: gam= 1.45761 g(F)= 0.313E-02 g(S)= 0.000E+00 ort =-0.164E-04 (trialstep = 0.147E+00) search vector abs. value= 0.196E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670919086224E+03 -0.38189E-03 -0.56620E-02 1536 0.441E-01 0.737E-02 DAV: 2 -0.670919205230E+03 -0.11901E-03 -0.13780E-03 1728 0.641E-02 0.409E-02 DAV: 3 -0.670919196115E+03 0.91156E-05 -0.35044E-05 1696 0.134E-02 21 F= -.68045599E+03 E0= -.68045599E+03 d E =-.435439E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000435 1 .order -0.000419 -0.000456 -0.000381 step: 0.5882(harm= 0.8889) dis= 0.00382 next Energy= -680.456939 (dE=-0.138E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670919151858E+03 0.53372E-04 -0.50519E-01 1408 0.132E+00 0.221E-01 DAV: 2 -0.670920172360E+03 -0.10205E-02 -0.11907E-02 1664 0.189E-01 0.120E-01 DAV: 3 -0.670920095840E+03 0.76520E-04 -0.29197E-04 1728 0.370E-02 0.709E-02 DAV: 4 -0.670920084154E+03 0.11686E-04 -0.27129E-04 1632 0.341E-02 0.242E-02 DAV: 5 -0.670920081056E+03 0.30984E-05 -0.55231E-05 1696 0.162E-02 22 F= -.68045669E+03 E0= -.68045669E+03 d E =-.113447E-02 curvature: -2.35 expect dE=-0.661E-02 dE for cont linesearch -0.407E-04 ZBRENT: extrapolating opt : 0.7164 next Energy= -680.456731 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670920081350E+03 0.28049E-05 -0.42725E-02 1536 0.383E-01 0.655E-02 DAV: 2 -0.670920172738E+03 -0.91389E-04 -0.10462E-03 1664 0.559E-02 0.343E-02 DAV: 3 -0.670920166001E+03 0.67369E-05 -0.24204E-05 1536 0.115E-02 23 F= -.68045672E+03 E0= -.68045672E+03 d E =-.116499E-02 curvature: -2.16 expect dE=-0.827E-02 dE for cont linesearch -0.604E-06 trial: gam= 1.12859 g(F)= 0.383E-02 g(S)= 0.000E+00 ort =-0.742E-04 (trialstep = 0.179E+00) search vector abs. value= 0.287E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670920440173E+03 -0.26743E-03 -0.12175E-01 1440 0.644E-01 0.120E-01 DAV: 2 -0.670920683793E+03 -0.24362E-03 -0.28634E-03 1600 0.929E-02 0.463E-02 DAV: 3 -0.670920667907E+03 0.15886E-04 -0.79662E-05 1760 0.190E-02 0.255E-02 DAV: 4 -0.670920667031E+03 0.87664E-06 -0.55502E-05 1536 0.159E-02 24 F= -.68045727E+03 E0= -.68045727E+03 d E =-.549509E-03 trial-energy change: -0.000550 1 .order -0.000513 -0.000670 -0.000357 step: 0.3826(harm= 0.3826) dis= 0.00303 next Energy= -680.457441 (dE=-0.717E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670920616133E+03 0.51774E-04 -0.16047E-01 1408 0.739E-01 0.138E-01 DAV: 2 -0.670920950344E+03 -0.33421E-03 -0.39172E-03 1600 0.108E-01 0.547E-02 DAV: 3 -0.670920923626E+03 0.26718E-04 -0.10964E-04 1792 0.233E-02 0.298E-02 DAV: 4 -0.670920921472E+03 0.21540E-05 -0.86293E-05 1632 0.192E-02 25 F= -.68045758E+03 E0= -.68045758E+03 d E =-.858893E-03 curvature: -1.46 expect dE=-0.355E-02 dE for cont linesearch -0.363E-05 trial: gam= 0.42068 g(F)= 0.243E-02 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.219E+00) search vector abs. value= 0.773E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670921423971E+03 -0.50035E-03 -0.46569E-02 1568 0.400E-01 0.964E-02 DAV: 2 -0.670921521210E+03 -0.97239E-04 -0.12518E-03 1760 0.616E-02 0.535E-02 DAV: 3 -0.670921509794E+03 0.11416E-04 -0.46828E-05 1696 0.147E-02 0.294E-02 DAV: 4 -0.670921510902E+03 -0.11081E-05 -0.33521E-05 1600 0.111E-02 26 F= -.68045809E+03 E0= -.68045809E+03 d E =-.509283E-03 trial-energy change: -0.000509 1 .order -0.000480 -0.000557 -0.000403 step: 0.7949(harm= 0.7949) dis= 0.00282 next Energy= -680.458593 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670921698825E+03 -0.18903E-03 -0.31860E-01 1408 0.105E+00 0.252E-01 DAV: 2 -0.670922362540E+03 -0.66371E-03 -0.82596E-03 1760 0.159E-01 0.139E-01 DAV: 3 -0.670922289630E+03 0.72910E-04 -0.28702E-04 1792 0.356E-02 0.759E-02 DAV: 4 -0.670922284810E+03 0.48198E-05 -0.21565E-04 1664 0.281E-02 0.214E-02 DAV: 5 -0.670922281482E+03 0.33284E-05 -0.42679E-05 1632 0.141E-02 27 F= -.68045865E+03 E0= -.68045865E+03 d E =-.106975E-02 curvature: -1.21 expect dE=-0.455E-02 dE for cont linesearch -0.140E-06 trial: gam= 1.73988 g(F)= 0.377E-02 g(S)= 0.000E+00 ort = 0.299E-04 (trialstep = 0.948E-01) search vector abs. value= 0.273E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670922674624E+03 -0.38981E-03 -0.29783E-02 1536 0.318E-01 0.545E-02 DAV: 2 -0.670922737962E+03 -0.63338E-04 -0.73140E-04 1632 0.473E-02 0.266E-02 DAV: 3 -0.670922733907E+03 0.40555E-05 -0.17565E-05 1472 0.956E-03 28 F= -.68045899E+03 E0= -.68045899E+03 d E =-.337540E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000338 1 .order -0.000339 -0.000362 -0.000316 step: 0.3793(harm= 0.7461) dis= 0.00244 next Energy= -680.460077 (dE=-0.142E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670923334840E+03 -0.59688E-03 -0.26740E-01 1408 0.952E-01 0.163E-01 DAV: 2 -0.670923862265E+03 -0.52742E-03 -0.63621E-03 1664 0.141E-01 0.829E-02 DAV: 3 -0.670923823752E+03 0.38513E-04 -0.18420E-04 1856 0.280E-02 0.461E-02 DAV: 4 -0.670923821677E+03 0.20750E-05 -0.12753E-04 1600 0.221E-02 0.176E-02 DAV: 5 -0.670923821857E+03 -0.17957E-06 -0.21218E-05 1568 0.111E-02 29 F= -.68045973E+03 E0= -.68045973E+03 d E =-.108085E-02 curvature: -1.82 expect dE=-0.495E-02 dE for cont linesearch -0.235E-03 ZBRENT: increasing intervall opt : 0.9482 next Energy= -680.459972 (dE=-0.132E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670922725962E+03 0.10957E-02 -0.10747E+00 1408 0.191E+00 0.322E-01 DAV: 2 -0.670924937543E+03 -0.22116E-02 -0.25984E-02 1664 0.283E-01 0.163E-01 DAV: 3 -0.670924766213E+03 0.17133E-03 -0.71876E-04 1760 0.565E-02 0.913E-02 DAV: 4 -0.670924746165E+03 0.20048E-04 -0.54720E-04 1632 0.451E-02 0.356E-02 DAV: 5 -0.670924742366E+03 0.37997E-05 -0.10364E-04 1920 0.231E-02 0.166E-02 DAV: 6 -0.670924745294E+03 -0.29288E-05 -0.16887E-05 1280 0.791E-03 30 F= -.68045997E+03 E0= -.68045997E+03 d E =-.131504E-02 curvature: -1.85 expect dE=-0.170E-01 dE for cont linesearch -0.853E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7353 next Energy= -680.460087 (dE=-0.143E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670924320085E+03 0.42228E-03 -0.15008E-01 1408 0.713E-01 0.120E-01 DAV: 2 -0.670924622877E+03 -0.30279E-03 -0.36133E-03 1664 0.106E-01 0.616E-02 DAV: 3 -0.670924599784E+03 0.23093E-04 -0.10269E-04 1824 0.212E-02 0.341E-02 DAV: 4 -0.670924598376E+03 0.14085E-05 -0.73823E-05 1600 0.167E-02 31 F= -.68046008E+03 E0= -.68046008E+03 d E =-.142605E-02 curvature: -2.59 expect dE=-0.146E-01 dE for cont linesearch -0.131E-04 trial: gam= 1.29816 g(F)= 0.564E-02 g(S)= 0.000E+00 ort = 0.372E-03 (trialstep = 0.116E+00) search vector abs. value= 0.525E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670925197172E+03 -0.59739E-03 -0.87637E-02 1408 0.546E-01 0.935E-02 DAV: 2 -0.670925374198E+03 -0.17703E-03 -0.20190E-03 1632 0.787E-02 0.518E-02 DAV: 3 -0.670925362837E+03 0.11361E-04 -0.50092E-05 1728 0.144E-02 0.319E-02 DAV: 4 -0.670925361674E+03 0.11631E-05 -0.54738E-05 1504 0.152E-02 32 F= -.68046066E+03 E0= -.68046066E+03 d E =-.584879E-03 trial-energy change: -0.000585 1 .order -0.000582 -0.000708 -0.000456 step: 0.3258(harm= 0.3258) dis= 0.00304 next Energy= -680.461076 (dE=-0.997E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670925819073E+03 -0.45624E-03 -0.29113E-01 1408 0.993E-01 0.175E-01 DAV: 2 -0.670926412406E+03 -0.59333E-03 -0.69639E-03 1632 0.146E-01 0.968E-02 DAV: 3 -0.670926371246E+03 0.41160E-04 -0.18754E-04 1728 0.288E-02 0.595E-02 DAV: 4 -0.670926367935E+03 0.33113E-05 -0.23676E-04 1600 0.307E-02 0.210E-02 DAV: 5 -0.670926363567E+03 0.43679E-05 -0.41935E-05 1632 0.138E-02 33 F= -.68046134E+03 E0= -.68046134E+03 d E =-.126297E-02 curvature: -1.40 expect dE=-0.292E-02 dE for cont linesearch -0.121E-03 ZBRENT: increasing intervall opt : 0.7460 next Energy= -680.461473 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670924719887E+03 0.16480E-02 -0.11602E+00 1408 0.198E+00 0.343E-01 DAV: 2 -0.670927111095E+03 -0.23912E-02 -0.27459E-02 1632 0.289E-01 0.189E-01 DAV: 3 -0.670926945390E+03 0.16570E-03 -0.71702E-04 1728 0.561E-02 0.116E-01 DAV: 4 -0.670926922734E+03 0.22656E-04 -0.90861E-04 1600 0.600E-02 0.406E-02 DAV: 5 -0.670926905936E+03 0.16798E-04 -0.16582E-04 1696 0.272E-02 0.249E-02 DAV: 6 -0.670926905307E+03 0.62898E-06 -0.69586E-05 1504 0.140E-02 34 F= -.68046124E+03 E0= -.68046124E+03 d E =-.115838E-02 curvature: -1.52 expect dE=-0.126E-01 dE for cont linesearch -0.202E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5133 next Energy= -680.461542 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670926185833E+03 0.72010E-03 -0.35492E-01 1408 0.110E+00 0.185E-01 DAV: 2 -0.670926903200E+03 -0.71737E-03 -0.82681E-03 1600 0.159E-01 0.104E-01 DAV: 3 -0.670926856121E+03 0.47080E-04 -0.22095E-04 1792 0.309E-02 0.641E-02 DAV: 4 -0.670926854975E+03 0.11454E-05 -0.27178E-04 1600 0.329E-02 0.221E-02 DAV: 5 -0.670926850693E+03 0.42821E-05 -0.49311E-05 1664 0.149E-02 35 F= -.68046154E+03 E0= -.68046154E+03 d E =-.146148E-02 curvature: -1.50 expect dE=-0.514E-02 dE for cont linesearch -0.204E-08 trial: gam= 0.61610 g(F)= 0.342E-02 g(S)= 0.000E+00 ort =-0.845E-05 (trialstep = 0.195E+00) search vector abs. value= 0.234E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670927441603E+03 -0.58663E-03 -0.10362E-01 1440 0.589E-01 0.124E-01 DAV: 2 -0.670927654760E+03 -0.21316E-03 -0.24735E-03 1632 0.869E-02 0.675E-02 DAV: 3 -0.670927639219E+03 0.15541E-04 -0.71109E-05 1728 0.171E-02 0.379E-02 DAV: 4 -0.670927638682E+03 0.53639E-06 -0.50460E-05 1632 0.142E-02 36 F= -.68046210E+03 E0= -.68046210E+03 d E =-.555330E-03 trial-energy change: -0.000555 1 .order -0.000527 -0.000667 -0.000388 step: 0.4657(harm= 0.4657) dis= 0.00322 next Energy= -680.462336 (dE=-0.796E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670927955053E+03 -0.31583E-03 -0.19954E-01 1408 0.818E-01 0.176E-01 DAV: 2 -0.670928383680E+03 -0.42863E-03 -0.49950E-03 1632 0.123E-01 0.970E-02 DAV: 3 -0.670928352447E+03 0.31233E-04 -0.14655E-04 1792 0.255E-02 0.548E-02 DAV: 4 -0.670928351950E+03 0.49694E-06 -0.11405E-04 1696 0.209E-02 0.183E-02 DAV: 5 -0.670928349428E+03 0.25222E-05 -0.28234E-05 1600 0.112E-02 37 F= -.68046248E+03 E0= -.68046248E+03 d E =-.943992E-03 curvature: -1.59 expect dE=-0.468E-02 dE for cont linesearch -0.305E-04 ZBRENT: increasing intervall opt : 1.0066 next Energy= -680.462135 (dE=-0.594E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670926893586E+03 0.14584E-02 -0.79473E-01 1408 0.163E+00 0.346E-01 DAV: 2 -0.670928592951E+03 -0.16994E-02 -0.19534E-02 1632 0.243E-01 0.188E-01 DAV: 3 -0.670928469657E+03 0.12329E-03 -0.56168E-04 1760 0.491E-02 0.106E-01 DAV: 4 -0.670928461176E+03 0.84809E-05 -0.41535E-04 1632 0.401E-02 0.342E-02 DAV: 5 -0.670928453381E+03 0.77942E-05 -0.10100E-04 1824 0.208E-02 0.162E-02 DAV: 6 -0.670928455342E+03 -0.19601E-05 -0.16146E-05 1536 0.698E-03 38 F= -.68046195E+03 E0= -.68046195E+03 d E =-.406861E-03 curvature: 18.22 expect dE= 0.276E+00 dE for cont linesearch 0.557E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5741 next Energy= -680.462521 (dE=-0.980E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670927521325E+03 0.93206E-03 -0.50759E-01 1408 0.130E+00 0.273E-01 DAV: 2 -0.670928599545E+03 -0.10782E-02 -0.12524E-02 1664 0.195E-01 0.152E-01 DAV: 3 -0.670928520201E+03 0.79345E-04 -0.36593E-04 1760 0.395E-02 0.865E-02 DAV: 4 -0.670928516834E+03 0.33667E-05 -0.28427E-04 1600 0.329E-02 0.281E-02 DAV: 5 -0.670928512297E+03 0.45369E-05 -0.66361E-05 1792 0.170E-02 39 F= -.68046252E+03 E0= -.68046252E+03 d E =-.977906E-03 curvature: -0.12 expect dE=-0.511E-03 dE for cont linesearch -0.125E-07 trial: gam= 1.25513 g(F)= 0.431E-02 g(S)= 0.000E+00 ort =-0.497E-04 (trialstep = 0.154E+00) search vector abs. value= 0.410E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670928929841E+03 -0.41301E-03 -0.12041E-01 1472 0.637E-01 0.939E-02 DAV: 2 -0.670929161964E+03 -0.23212E-03 -0.27156E-03 1632 0.917E-02 0.465E-02 DAV: 3 -0.670929145410E+03 0.16554E-04 -0.66192E-05 1728 0.171E-02 0.272E-02 DAV: 4 -0.670929142081E+03 0.33288E-05 -0.56548E-05 1536 0.154E-02 40 F= -.68046310E+03 E0= -.68046310E+03 d E =-.585925E-03 trial-energy change: -0.000586 1 .order -0.000557 -0.000655 -0.000459 step: 0.5152(harm= 0.5152) dis= 0.00493 next Energy= -680.463611 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670928826754E+03 0.31866E-03 -0.65649E-01 1408 0.149E+00 0.223E-01 DAV: 2 -0.670930132044E+03 -0.13053E-02 -0.15030E-02 1696 0.215E-01 0.108E-01 DAV: 3 -0.670930041837E+03 0.90207E-04 -0.36657E-04 1792 0.409E-02 0.629E-02 DAV: 4 -0.670930023251E+03 0.18586E-04 -0.31634E-04 1600 0.360E-02 0.256E-02 DAV: 5 -0.670930020260E+03 0.29907E-05 -0.62023E-05 1824 0.170E-02 41 F= -.68046388E+03 E0= -.68046388E+03 d E =-.136250E-02 curvature: -2.49 expect dE=-0.893E-02 dE for cont linesearch -0.749E-04 ZBRENT: increasing intervall opt : 1.2366 next Energy= -680.463340 (dE=-0.822E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670924474062E+03 0.55492E-02 -0.26211E+00 1408 0.297E+00 0.441E-01 DAV: 2 -0.670929713532E+03 -0.52395E-02 -0.59504E-02 1632 0.428E-01 0.211E-01 DAV: 3 -0.670929364412E+03 0.34912E-03 -0.14105E-03 1824 0.800E-02 0.123E-01 DAV: 4 -0.670929283071E+03 0.81341E-04 -0.12085E-03 1600 0.705E-02 0.492E-02 DAV: 5 -0.670929273423E+03 0.96480E-05 -0.24105E-04 1888 0.330E-02 0.236E-02 DAV: 6 -0.670929277296E+03 -0.38731E-05 -0.44717E-05 1536 0.122E-02 42 F= -.68046294E+03 E0= -.68046294E+03 d E =-.419830E-03 curvature: 17.95 expect dE= 0.385E+00 dE for cont linesearch 0.602E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6815 next Energy= -680.463973 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670927292356E+03 0.19811E-02 -0.15507E+00 1408 0.228E+00 0.335E-01 DAV: 2 -0.670930389932E+03 -0.30976E-02 -0.35288E-02 1664 0.329E-01 0.164E-01 DAV: 3 -0.670930194151E+03 0.19578E-03 -0.84861E-04 1792 0.614E-02 0.962E-02 DAV: 4 -0.670930163461E+03 0.30690E-04 -0.72917E-04 1600 0.542E-02 0.385E-02 DAV: 5 -0.670930160993E+03 0.24676E-05 -0.13949E-04 1920 0.251E-02 0.181E-02 DAV: 6 -0.670930164852E+03 -0.38586E-05 -0.25693E-05 1536 0.917E-03 43 F= -.68046398E+03 E0= -.68046398E+03 d E =-.146063E-02 curvature: -0.28 expect dE=-0.162E-02 dE for cont linesearch -0.106E-06 trial: gam= 1.34459 g(F)= 0.587E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.133E+00) search vector abs. value= 0.803E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670930741426E+03 -0.58043E-03 -0.16864E-01 1568 0.754E-01 0.124E-01 DAV: 2 -0.670931078483E+03 -0.33706E-03 -0.38620E-03 1632 0.109E-01 0.651E-02 DAV: 3 -0.670931057245E+03 0.21239E-04 -0.97436E-05 1696 0.206E-02 0.390E-02 DAV: 4 -0.670931056740E+03 0.50424E-06 -0.11482E-04 1600 0.216E-02 0.143E-02 DAV: 5 -0.670931055143E+03 0.15976E-05 -0.19193E-05 1632 0.944E-03 44 F= -.68046467E+03 E0= -.68046467E+03 d E =-.687103E-03 trial-energy change: -0.000687 1 .order -0.000697 -0.000800 -0.000594 step: 0.5135(harm= 0.5135) dis= 0.00689 next Energy= -680.465528 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670929944461E+03 0.11123E-02 -0.13943E+00 1408 0.217E+00 0.362E-01 DAV: 2 -0.670932799285E+03 -0.28548E-02 -0.32203E-02 1664 0.313E-01 0.187E-01 DAV: 3 -0.670932625467E+03 0.17382E-03 -0.79503E-04 1728 0.590E-02 0.112E-01 DAV: 4 -0.670932613770E+03 0.11697E-04 -0.95441E-04 1600 0.623E-02 0.412E-02 DAV: 5 -0.670932598210E+03 0.15560E-04 -0.17297E-04 1760 0.274E-02 0.257E-02 DAV: 6 -0.670932596933E+03 0.12767E-05 -0.59128E-05 1568 0.132E-02 45 F= -.68046563E+03 E0= -.68046563E+03 d E =-.164794E-02 curvature: -3.42 expect dE=-0.120E-01 dE for cont linesearch -0.585E-05 trial: gam= 0.46712 g(F)= 0.351E-02 g(S)= 0.000E+00 ort = 0.371E-03 (trialstep = 0.209E+00) search vector abs. value= 0.214E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670933187619E+03 -0.58941E-03 -0.98753E-02 1408 0.581E-01 0.115E-01 DAV: 2 -0.670933399020E+03 -0.21140E-03 -0.24600E-03 1632 0.873E-02 0.528E-02 DAV: 3 -0.670933386387E+03 0.12634E-04 -0.67520E-05 1664 0.180E-02 0.282E-02 DAV: 4 -0.670933388143E+03 -0.17566E-05 -0.38666E-05 1568 0.128E-02 46 F= -.68046627E+03 E0= -.68046627E+03 d E =-.644192E-03 trial-energy change: -0.000644 1 .order -0.000617 -0.000768 -0.000467 step: 0.5320(harm= 0.5320) dis= 0.00345 next Energy= -680.466605 (dE=-0.978E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670933608382E+03 -0.22200E-03 -0.23587E-01 1408 0.898E-01 0.181E-01 DAV: 2 -0.670934105058E+03 -0.49668E-03 -0.58599E-03 1632 0.135E-01 0.843E-02 DAV: 3 -0.670934068074E+03 0.36984E-04 -0.17391E-04 1792 0.290E-02 0.439E-02 DAV: 4 -0.670934067798E+03 0.27658E-06 -0.95392E-05 1632 0.196E-02 47 F= -.68046672E+03 E0= -.68046672E+03 d E =-.109664E-02 curvature: -1.55 expect dE=-0.522E-02 dE for cont linesearch -0.661E-06 trial: gam= 0.98836 g(F)= 0.338E-02 g(S)= 0.000E+00 ort = 0.956E-04 (trialstep = 0.239E+00) search vector abs. value= 0.244E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670934632892E+03 -0.56482E-03 -0.17458E-01 1472 0.763E-01 0.163E-01 DAV: 2 -0.670934984914E+03 -0.35202E-03 -0.41656E-03 1728 0.112E-01 0.616E-02 DAV: 3 -0.670934954154E+03 0.30760E-04 -0.11730E-04 1728 0.231E-02 0.347E-02 DAV: 4 -0.670934955872E+03 -0.17176E-05 -0.99639E-05 1664 0.190E-02 48 F= -.68046746E+03 E0= -.68046746E+03 d E =-.738688E-03 trial-energy change: -0.000739 1 .order -0.000654 -0.000831 -0.000477 step: 0.3443(harm= 0.5620) dis= 0.00211 next Energy= -680.467575 (dE=-0.851E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670935176869E+03 -0.22271E-03 -0.34152E-02 1472 0.337E-01 0.753E-02 DAV: 2 -0.670935245798E+03 -0.68929E-04 -0.84883E-04 1728 0.505E-02 0.294E-02 DAV: 3 -0.670935239359E+03 0.64384E-05 -0.26230E-05 1600 0.113E-02 49 F= -.68046768E+03 E0= -.68046768E+03 d E =-.956648E-03 curvature: -1.08 expect dE=-0.168E-02 dE for cont linesearch -0.137E-03 ZBRENT: increasing intervall opt : 0.5548 next Energy= -680.468002 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670935376839E+03 -0.13104E-03 -0.13367E-01 1472 0.669E-01 0.145E-01 DAV: 2 -0.670935627157E+03 -0.25032E-03 -0.30514E-03 1696 0.966E-02 0.539E-02 DAV: 3 -0.670935605131E+03 0.22026E-04 -0.84202E-05 1728 0.189E-02 0.305E-02 DAV: 4 -0.670935603618E+03 0.15132E-05 -0.71031E-05 1632 0.164E-02 50 F= -.68046791E+03 E0= -.68046791E+03 d E =-.119032E-02 curvature: -2.53 expect dE=-0.724E-02 dE for cont linesearch -0.261E-05 trial: gam= 0.87801 g(F)= 0.286E-02 g(S)= 0.000E+00 ort = 0.159E-03 (trialstep = 0.302E+00) search vector abs. value= 0.220E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670935938753E+03 -0.33362E-03 -0.22489E-01 1408 0.871E-01 0.173E-01 DAV: 2 -0.670936394179E+03 -0.45543E-03 -0.54274E-03 1728 0.131E-01 0.834E-02 DAV: 3 -0.670936357498E+03 0.36681E-04 -0.15445E-04 1760 0.267E-02 0.451E-02 DAV: 4 -0.670936355568E+03 0.19297E-05 -0.10206E-04 1600 0.200E-02 0.149E-02 DAV: 5 -0.670936355264E+03 0.30377E-06 -0.16919E-05 1472 0.987E-03 51 F= -.68046860E+03 E0= -.68046860E+03 d E =-.686368E-03 trial-energy change: -0.000686 1 .order -0.000645 -0.000907 -0.000383 step: 0.4341(harm= 0.5235) dis= 0.00235 next Energy= -680.468687 (dE=-0.773E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670936414153E+03 -0.58584E-04 -0.42692E-02 1536 0.379E-01 0.762E-02 DAV: 2 -0.670936501595E+03 -0.87443E-04 -0.10247E-03 1664 0.565E-02 0.357E-02 DAV: 3 -0.670936494986E+03 0.66089E-05 -0.26270E-05 1664 0.114E-02 52 F= -.68046871E+03 E0= -.68046871E+03 d E =-.797786E-03 curvature: -1.60 expect dE=-0.196E-02 dE for cont linesearch -0.119E-04 ZBRENT: extrapolating opt : 0.4957 next Energy= -680.468724 (dE=-0.810E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670936507251E+03 -0.56562E-05 -0.90296E-03 1600 0.174E-01 0.379E-02 DAV: 2 -0.670936521840E+03 -0.14589E-04 -0.19790E-04 1760 0.256E-02 0.191E-02 DAV: 3 -0.670936520958E+03 0.88260E-06 -0.55287E-06 1152 0.554E-03 53 F= -.68046872E+03 E0= -.68046872E+03 d E =-.810580E-03 curvature: -1.68 expect dE=-0.288E-02 dE for cont linesearch -0.483E-07 trial: gam= 0.77443 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.252E-04 (trialstep = 0.341E+00) search vector abs. value= 0.149E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670936730549E+03 -0.20871E-03 -0.18117E-01 1408 0.777E-01 0.130E-01 DAV: 2 -0.670937090339E+03 -0.35979E-03 -0.39787E-03 1600 0.111E-01 0.552E-02 DAV: 3 -0.670937071740E+03 0.18599E-04 -0.86667E-05 1792 0.196E-02 0.321E-02 DAV: 4 -0.670937072133E+03 -0.39258E-06 -0.70688E-05 1536 0.174E-02 54 F= -.68046919E+03 E0= -.68046919E+03 d E =-.465918E-03 trial-energy change: -0.000466 1 .order -0.000422 -0.000592 -0.000252 step: 0.4636(harm= 0.5933) dis= 0.00238 next Energy= -680.469238 (dE=-0.513E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670937160919E+03 -0.89179E-04 -0.23819E-02 1472 0.281E-01 0.498E-02 DAV: 2 -0.670937209028E+03 -0.48110E-04 -0.55311E-04 1600 0.413E-02 0.214E-02 DAV: 3 -0.670937206737E+03 0.22912E-05 -0.11343E-05 1216 0.828E-03 55 F= -.68046929E+03 E0= -.68046929E+03 d E =-.569971E-03 curvature: -1.88 expect dE=-0.332E-02 dE for cont linesearch -0.667E-04 ZBRENT: increasing intervall opt : 0.7089 next Energy= -680.469471 (dE=-0.746E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670937200758E+03 0.82707E-05 -0.93224E-02 1408 0.557E-01 0.942E-02 DAV: 2 -0.670937380071E+03 -0.17931E-03 -0.20154E-03 1600 0.791E-02 0.396E-02 DAV: 3 -0.670937371667E+03 0.84039E-05 -0.45219E-05 1760 0.140E-02 56 F= -.68046940E+03 E0= -.68046940E+03 d E =-.673999E-03 curvature: -4.96 expect dE=-0.152E-01 dE for cont linesearch -0.253E-05 trial: gam= 1.46089 g(F)= 0.306E-02 g(S)= 0.000E+00 ort = 0.873E-04 (trialstep = 0.176E+00) search vector abs. value= 0.352E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670937862775E+03 -0.48270E-03 -0.11774E-01 1408 0.621E-01 0.941E-02 DAV: 2 -0.670938078024E+03 -0.21525E-03 -0.24521E-03 1568 0.875E-02 0.466E-02 DAV: 3 -0.670938068786E+03 0.92378E-05 -0.56713E-05 1696 0.153E-02 57 F= -.68046992E+03 E0= -.68046992E+03 d E =-.525094E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000525 1 .order -0.000509 -0.000560 -0.000459 step: 0.7038(harm= 0.9745) dis= 0.00573 next Energy= -680.470949 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670937602862E+03 0.47516E-03 -0.10667E+00 1408 0.187E+00 0.280E-01 DAV: 2 -0.670939628526E+03 -0.20257E-02 -0.22671E-02 1568 0.265E-01 0.140E-01 DAV: 3 -0.670939523332E+03 0.10519E-03 -0.50133E-04 1792 0.458E-02 0.851E-02 DAV: 4 -0.670939510544E+03 0.12788E-04 -0.44516E-04 1600 0.431E-02 0.275E-02 DAV: 5 -0.670939512171E+03 -0.16266E-05 -0.82317E-05 1760 0.195E-02 58 F= -.68047085E+03 E0= -.68047085E+03 d E =-.145457E-02 curvature: -4.77 expect dE=-0.954E-02 dE for cont linesearch -0.918E-04 ZBRENT: extrapolating opt : 0.9472 next Energy= -680.470953 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670939411436E+03 0.99108E-04 -0.22806E-01 1408 0.864E-01 0.131E-01 DAV: 2 -0.670939866725E+03 -0.45529E-03 -0.50259E-03 1632 0.124E-01 0.639E-02 DAV: 3 -0.670939844765E+03 0.21960E-04 -0.10227E-04 1696 0.216E-02 0.387E-02 DAV: 4 -0.670939846930E+03 -0.21650E-05 -0.99887E-05 1600 0.204E-02 59 F= -.68047095E+03 E0= -.68047095E+03 d E =-.155339E-02 curvature: -5.20 expect dE=-0.200E-01 dE for cont linesearch -0.293E-04 trial: gam= 1.51124 g(F)= 0.383E-02 g(S)= 0.000E+00 ort =-0.445E-03 (trialstep = 0.140E+00) search vector abs. value= 0.829E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670940059129E+03 -0.21436E-03 -0.16804E-01 1408 0.744E-01 0.116E-01 DAV: 2 -0.670940392525E+03 -0.33340E-03 -0.37293E-03 1600 0.107E-01 0.555E-02 DAV: 3 -0.670940376831E+03 0.15694E-04 -0.77797E-05 1696 0.192E-02 0.322E-02 DAV: 4 -0.670940378498E+03 -0.16675E-05 -0.70265E-05 1536 0.175E-02 60 F= -.68047140E+03 E0= -.68047140E+03 d E =-.448410E-03 trial-energy change: -0.000448 1 .order -0.000368 -0.000443 -0.000293 step: 0.4150(harm= 0.4150) dis= 0.00525 next Energy= -680.471608 (dE=-0.656E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670939760145E+03 0.61669E-03 -0.64345E-01 1408 0.146E+00 0.226E-01 DAV: 2 -0.670941032157E+03 -0.12720E-02 -0.14121E-02 1600 0.209E-01 0.108E-01 DAV: 3 -0.670940965324E+03 0.66833E-04 -0.29367E-04 1760 0.363E-02 0.623E-02 DAV: 4 -0.670940958038E+03 0.72862E-05 -0.25404E-04 1600 0.334E-02 0.203E-02 DAV: 5 -0.670940958255E+03 -0.21755E-06 -0.46020E-05 1696 0.150E-02 61 F= -.68047182E+03 E0= -.68047182E+03 d E =-.866127E-03 curvature: -5.44 expect dE=-0.191E-01 dE for cont linesearch -0.151E-04 trial: gam= 0.70886 g(F)= 0.352E-02 g(S)= 0.000E+00 ort = 0.479E-03 (trialstep = 0.195E+00) search vector abs. value= 0.458E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670941394082E+03 -0.43604E-03 -0.19450E-01 1408 0.793E-01 0.127E-01 DAV: 2 -0.670941781348E+03 -0.38727E-03 -0.42550E-03 1632 0.113E-01 0.585E-02 DAV: 3 -0.670941763705E+03 0.17643E-04 -0.83426E-05 1696 0.196E-02 0.349E-02 DAV: 4 -0.670941767817E+03 -0.41121E-05 -0.84702E-05 1600 0.193E-02 62 F= -.68047248E+03 E0= -.68047248E+03 d E =-.659223E-03 trial-energy change: -0.000659 1 .order -0.000607 -0.000753 -0.000460 step: 0.3087(harm= 0.5025) dis= 0.00283 next Energy= -680.472621 (dE=-0.803E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670942019689E+03 -0.25598E-03 -0.66384E-02 1472 0.463E-01 0.773E-02 DAV: 2 -0.670942151249E+03 -0.13156E-03 -0.14844E-03 1632 0.671E-02 0.352E-02 DAV: 3 -0.670942145882E+03 0.53667E-05 -0.30935E-05 1696 0.123E-02 63 F= -.68047277E+03 E0= -.68047277E+03 d E =-.949969E-03 curvature: -1.80 expect dE=-0.321E-02 dE for cont linesearch -0.192E-03 ZBRENT: increasing intervall opt : 0.5357 next Energy= -680.473236 (dE=-0.142E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670942248178E+03 -0.96929E-04 -0.26074E-01 1408 0.918E-01 0.150E-01 DAV: 2 -0.670942736484E+03 -0.48831E-03 -0.54944E-03 1632 0.130E-01 0.688E-02 DAV: 3 -0.670942711417E+03 0.25067E-04 -0.12191E-04 1728 0.224E-02 0.405E-02 DAV: 4 -0.670942710063E+03 0.13539E-05 -0.10090E-04 1600 0.215E-02 0.121E-02 DAV: 5 -0.670942710827E+03 -0.76432E-06 -0.16796E-05 1472 0.910E-03 64 F= -.68047316E+03 E0= -.68047316E+03 d E =-.134048E-02 curvature: -4.39 expect dE=-0.120E-01 dE for cont linesearch -0.111E-03 ZBRENT: increasing intervall opt : 0.9896 next Energy= -680.473131 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670941113813E+03 0.15962E-02 -0.10533E+00 1408 0.184E+00 0.296E-01 DAV: 2 -0.670943185529E+03 -0.20717E-02 -0.22840E-02 1600 0.263E-01 0.136E-01 DAV: 3 -0.670943065819E+03 0.11971E-03 -0.45642E-04 1728 0.449E-02 0.809E-02 DAV: 4 -0.670943047446E+03 0.18373E-04 -0.46317E-04 1600 0.449E-02 0.253E-02 DAV: 5 -0.670943046454E+03 0.99216E-06 -0.84500E-05 1760 0.195E-02 65 F= -.68047315E+03 E0= -.68047315E+03 d E =-.132806E-02 curvature: 1.10 expect dE= 0.112E-01 dE for cont linesearch 0.344E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7506 next Energy= -680.473274 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670942490046E+03 0.55740E-03 -0.29176E-01 1408 0.971E-01 0.151E-01 DAV: 2 -0.670943045770E+03 -0.55572E-03 -0.61875E-03 1632 0.137E-01 0.717E-02 DAV: 3 -0.670943011282E+03 0.34488E-04 -0.12122E-04 1728 0.225E-02 0.429E-02 DAV: 4 -0.670943007802E+03 0.34804E-05 -0.12006E-04 1600 0.223E-02 0.123E-02 DAV: 5 -0.670943008683E+03 -0.88128E-06 -0.19603E-05 1536 0.957E-03 66 F= -.68047329E+03 E0= -.68047329E+03 d E =-.147344E-02 curvature: -3.70 expect dE=-0.202E-01 dE for cont linesearch -0.840E-06 trial: gam= 1.77078 g(F)= 0.545E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.939E-01) search vector abs. value= 0.150E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670943388740E+03 -0.38094E-03 -0.13743E-01 1408 0.661E-01 0.932E-02 DAV: 2 -0.670943649218E+03 -0.26048E-03 -0.28917E-03 1600 0.937E-02 0.488E-02 DAV: 3 -0.670943634789E+03 0.14429E-04 -0.57930E-05 1760 0.156E-02 0.290E-02 DAV: 4 -0.670943633497E+03 0.12917E-05 -0.46279E-05 1600 0.137E-02 67 F= -.68047376E+03 E0= -.68047376E+03 d E =-.470867E-03 trial-energy change: -0.000471 1 .order -0.000449 -0.000528 -0.000369 step: 0.3116(harm= 0.3116) dis= 0.00514 next Energy= -680.474168 (dE=-0.876E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670943374006E+03 0.26078E-03 -0.74064E-01 1408 0.153E+00 0.222E-01 DAV: 2 -0.670944817252E+03 -0.14432E-02 -0.15912E-02 1600 0.219E-01 0.114E-01 DAV: 3 -0.670944742094E+03 0.75158E-04 -0.31844E-04 1728 0.374E-02 0.674E-02 DAV: 4 -0.670944736012E+03 0.60820E-05 -0.27050E-04 1600 0.326E-02 0.222E-02 DAV: 5 -0.670944736476E+03 -0.46416E-06 -0.48486E-05 1760 0.158E-02 68 F= -.68047451E+03 E0= -.68047451E+03 d E =-.121740E-02 curvature: -4.14 expect dE=-0.126E-01 dE for cont linesearch -0.161E-03 ZBRENT: increasing intervall opt : 0.7469 next Energy= -680.474895 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670940015600E+03 0.47204E-02 -0.29571E+00 1408 0.307E+00 0.440E-01 DAV: 2 -0.670945808943E+03 -0.57933E-02 -0.63339E-02 1568 0.437E-01 0.224E-01 DAV: 3 -0.670945511534E+03 0.29741E-03 -0.12447E-03 1728 0.734E-02 0.133E-01 DAV: 4 -0.670945477478E+03 0.34056E-04 -0.10495E-03 1600 0.642E-02 0.430E-02 DAV: 5 -0.670945479899E+03 -0.24213E-05 -0.19110E-04 1760 0.310E-02 0.209E-02 DAV: 6 -0.670945489531E+03 -0.96320E-05 -0.38639E-05 1600 0.115E-02 69 F= -.68047455E+03 E0= -.68047455E+03 d E =-.125960E-02 curvature: -9.96 expect dE=-0.962E-01 dE for cont linesearch -0.368E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5319 next Energy= -680.474804 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670944049988E+03 0.14299E-02 -0.71986E-01 1408 0.151E+00 0.214E-01 DAV: 2 -0.670945448572E+03 -0.13986E-02 -0.15378E-02 1600 0.216E-01 0.112E-01 DAV: 3 -0.670945372227E+03 0.76345E-04 -0.30922E-04 1760 0.365E-02 0.668E-02 DAV: 4 -0.670945366381E+03 0.58453E-05 -0.26776E-04 1600 0.323E-02 0.218E-02 DAV: 5 -0.670945367496E+03 -0.11146E-05 -0.46751E-05 1728 0.155E-02 70 F= -.68047478E+03 E0= -.68047478E+03 d E =-.148830E-02 curvature: -6.84 expect dE=-0.338E-01 dE for cont linesearch -0.431E-06 trial: gam= 0.74342 g(F)= 0.495E-02 g(S)= 0.000E+00 ort = 0.971E-04 (trialstep = 0.181E+00) search vector abs. value= 0.877E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670945868674E+03 -0.50229E-03 -0.27174E-01 1408 0.939E-01 0.142E-01 DAV: 2 -0.670946396661E+03 -0.52799E-03 -0.58318E-03 1632 0.134E-01 0.697E-02 DAV: 3 -0.670946365834E+03 0.30827E-04 -0.12623E-04 1760 0.234E-02 0.423E-02 DAV: 4 -0.670946362643E+03 0.31915E-05 -0.11210E-04 1600 0.226E-02 0.131E-02 DAV: 5 -0.670946362639E+03 0.35216E-08 -0.19510E-05 1472 0.100E-02 71 F= -.68047553E+03 E0= -.68047553E+03 d E =-.746545E-03 trial-energy change: -0.000747 1 .order -0.000733 -0.000911 -0.000556 step: 0.4658(harm= 0.4658) dis= 0.00601 next Energy= -680.475949 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670945980848E+03 0.38179E-03 -0.66613E-01 1408 0.147E+00 0.226E-01 DAV: 2 -0.670947306862E+03 -0.13260E-02 -0.14473E-02 1600 0.210E-01 0.108E-01 DAV: 3 -0.670947236122E+03 0.70740E-04 -0.30642E-04 1728 0.373E-02 0.656E-02 DAV: 4 -0.670947231915E+03 0.42072E-05 -0.27740E-04 1600 0.354E-02 0.211E-02 DAV: 5 -0.670947231568E+03 0.34713E-06 -0.54343E-05 1696 0.162E-02 72 F= -.68047601E+03 E0= -.68047601E+03 d E =-.122635E-02 curvature: -4.07 expect dE=-0.110E-01 dE for cont linesearch -0.350E-05 trial: gam= 0.51318 g(F)= 0.271E-02 g(S)= 0.000E+00 ort = 0.275E-03 (trialstep = 0.238E+00) search vector abs. value= 0.261E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670947650918E+03 -0.41900E-03 -0.15656E-01 1408 0.700E-01 0.129E-01 DAV: 2 -0.670947960356E+03 -0.30944E-03 -0.35034E-03 1600 0.102E-01 0.590E-02 DAV: 3 -0.670947942897E+03 0.17459E-04 -0.79076E-05 1728 0.187E-02 0.345E-02 DAV: 4 -0.670947945885E+03 -0.29882E-05 -0.72374E-05 1568 0.169E-02 73 F= -.68047656E+03 E0= -.68047656E+03 d E =-.549675E-03 trial-energy change: -0.000550 1 .order -0.000512 -0.000680 -0.000345 step: 0.4834(harm= 0.4834) dis= 0.00359 next Energy= -680.476696 (dE=-0.689E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670948100008E+03 -0.15711E-03 -0.16639E-01 1408 0.721E-01 0.134E-01 DAV: 2 -0.670948425196E+03 -0.32519E-03 -0.37495E-03 1632 0.106E-01 0.618E-02 DAV: 3 -0.670948404614E+03 0.20582E-04 -0.87265E-05 1728 0.195E-02 0.360E-02 DAV: 4 -0.670948406381E+03 -0.17668E-05 -0.80654E-05 1568 0.176E-02 74 F= -.68047685E+03 E0= -.68047685E+03 d E =-.841187E-03 curvature: -2.21 expect dE=-0.512E-02 dE for cont linesearch -0.857E-05 trial: gam= 0.70717 g(F)= 0.231E-02 g(S)= 0.000E+00 ort = 0.318E-03 (trialstep = 0.287E+00) search vector abs. value= 0.158E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670948773756E+03 -0.36914E-03 -0.11972E-01 1440 0.628E-01 0.142E-01 DAV: 2 -0.670949020452E+03 -0.24670E-03 -0.28983E-03 1600 0.955E-02 0.581E-02 DAV: 3 -0.670949005769E+03 0.14684E-04 -0.85694E-05 1760 0.190E-02 0.300E-02 DAV: 4 -0.670949006541E+03 -0.77218E-06 -0.43441E-05 1600 0.131E-02 75 F= -.68047746E+03 E0= -.68047746E+03 d E =-.607780E-03 trial-energy change: -0.000608 1 .order -0.000559 -0.000729 -0.000388 step: 0.4297(harm= 0.6136) dis= 0.00259 next Energy= -680.477557 (dE=-0.710E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670949116163E+03 -0.11039E-03 -0.29378E-02 1600 0.311E-01 0.729E-02 DAV: 2 -0.670949175866E+03 -0.59703E-04 -0.71645E-04 1632 0.474E-02 0.309E-02 DAV: 3 -0.670949171753E+03 0.41127E-05 -0.20659E-05 1472 0.983E-03 76 F= -.68047762E+03 E0= -.68047762E+03 d E =-.776628E-03 curvature: -1.30 expect dE=-0.183E-02 dE for cont linesearch -0.628E-04 ZBRENT: increasing intervall opt : 0.7145 next Energy= -680.477737 (dE=-0.889E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670949027026E+03 0.14884E-03 -0.11615E-01 1504 0.619E-01 0.142E-01 DAV: 2 -0.670949250754E+03 -0.22373E-03 -0.26959E-03 1600 0.925E-02 0.589E-02 DAV: 3 -0.670949235139E+03 0.15616E-04 -0.81708E-05 1760 0.181E-02 0.301E-02 DAV: 4 -0.670949233072E+03 0.20665E-05 -0.38413E-05 1536 0.127E-02 77 F= -.68047769E+03 E0= -.68047769E+03 d E =-.844949E-03 curvature: -2.34 expect dE=-0.104E-01 dE for cont linesearch -0.362E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6115 next Energy= -680.477718 (dE=-0.870E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670949222788E+03 0.12350E-04 -0.15229E-02 1568 0.224E-01 0.476E-02 DAV: 2 -0.670949254761E+03 -0.31972E-04 -0.35048E-04 1664 0.332E-02 0.193E-02 DAV: 3 -0.670949253948E+03 0.81234E-06 -0.69159E-06 1184 0.598E-03 78 F= -.68047771E+03 E0= -.68047771E+03 d E =-.863338E-03 curvature: -1.65 expect dE=-0.513E-02 dE for cont linesearch -0.607E-06 trial: gam= 1.63364 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.763E-04 (trialstep = 0.122E+00) search vector abs. value= 0.456E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670949555434E+03 -0.30067E-03 -0.59659E-02 1472 0.442E-01 0.807E-02 DAV: 2 -0.670949675183E+03 -0.11975E-03 -0.13341E-03 1632 0.647E-02 0.366E-02 DAV: 3 -0.670949668671E+03 0.65122E-05 -0.32074E-05 1728 0.117E-02 79 F= -.68047806E+03 E0= -.68047806E+03 d E =-.347942E-03 trial-energy change: -0.000348 1 .order -0.000342 -0.000396 -0.000289 step: 0.4506(harm= 0.4506) dis= 0.00476 next Energy= -680.478441 (dE=-0.730E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670949528222E+03 0.14696E-03 -0.42396E-01 1504 0.118E+00 0.221E-01 DAV: 2 -0.670950326931E+03 -0.79871E-03 -0.91178E-03 1600 0.170E-01 0.997E-02 DAV: 3 -0.670950283738E+03 0.43193E-04 -0.24969E-04 1760 0.316E-02 0.567E-02 DAV: 4 -0.670950277746E+03 0.59924E-05 -0.16815E-04 1600 0.271E-02 0.175E-02 DAV: 5 -0.670950277998E+03 -0.25227E-06 -0.30226E-05 1728 0.120E-02 80 F= -.68047849E+03 E0= -.68047849E+03 d E =-.777617E-03 curvature: -3.17 expect dE=-0.713E-02 dE for cont linesearch -0.678E-05 trial: gam= 0.47102 g(F)= 0.225E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.188E+00) search vector abs. value= 0.127E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670950716572E+03 -0.43883E-03 -0.43075E-02 1504 0.365E-01 0.706E-02 DAV: 2 -0.670950801494E+03 -0.84922E-04 -0.96821E-04 1600 0.537E-02 0.293E-02 DAV: 3 -0.670950796575E+03 0.49196E-05 -0.23913E-05 1632 0.106E-02 81 F= -.68047886E+03 E0= -.68047886E+03 d E =-.368592E-03 trial-energy change: -0.000369 1 .order -0.000367 -0.000450 -0.000284 step: 0.5082(harm= 0.5082) dis= 0.00281 next Energy= -680.479097 (dE=-0.609E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670951088647E+03 -0.28715E-03 -0.12380E-01 1408 0.620E-01 0.120E-01 DAV: 2 -0.670951317552E+03 -0.22890E-03 -0.26580E-03 1600 0.895E-02 0.511E-02 DAV: 3 -0.670951299998E+03 0.17554E-04 -0.72353E-05 1728 0.173E-02 0.289E-02 DAV: 4 -0.670951296626E+03 0.33723E-05 -0.39462E-05 1472 0.140E-02 82 F= -.68047910E+03 E0= -.68047910E+03 d E =-.612497E-03 curvature: -1.34 expect dE=-0.285E-02 dE for cont linesearch -0.861E-06 trial: gam= 1.00847 g(F)= 0.212E-02 g(S)= 0.000E+00 ort =-0.901E-04 (trialstep = 0.215E+00) search vector abs. value= 0.148E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670951744233E+03 -0.44423E-03 -0.61653E-02 1408 0.459E-01 0.999E-02 DAV: 2 -0.670951863931E+03 -0.11970E-03 -0.14294E-03 1600 0.684E-02 0.412E-02 DAV: 3 -0.670951857412E+03 0.65192E-05 -0.42240E-05 1696 0.133E-02 83 F= -.68047946E+03 E0= -.68047946E+03 d E =-.364072E-03 trial-energy change: -0.000364 1 .order -0.000349 -0.000438 -0.000259 step: 0.5289(harm= 0.5289) dis= 0.00313 next Energy= -680.479638 (dE=-0.538E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670952106913E+03 -0.24298E-03 -0.12945E-01 1472 0.664E-01 0.148E-01 DAV: 2 -0.670952342008E+03 -0.23509E-03 -0.28818E-03 1600 0.978E-02 0.628E-02 DAV: 3 -0.670952326781E+03 0.15227E-04 -0.96099E-05 1792 0.194E-02 0.327E-02 DAV: 4 -0.670952325136E+03 0.16443E-05 -0.45500E-05 1600 0.139E-02 84 F= -.68047965E+03 E0= -.68047965E+03 d E =-.544617E-03 curvature: -1.93 expect dE=-0.478E-02 dE for cont linesearch -0.615E-05 trial: gam= 1.15670 g(F)= 0.248E-02 g(S)= 0.000E+00 ort =-0.217E-03 (trialstep = 0.189E+00) search vector abs. value= 0.218E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670952714653E+03 -0.38787E-03 -0.75259E-02 1568 0.500E-01 0.103E-01 DAV: 2 -0.670952861001E+03 -0.14635E-03 -0.17200E-03 1600 0.740E-02 0.417E-02 DAV: 3 -0.670952854254E+03 0.67473E-05 -0.47078E-05 1728 0.140E-02 85 F= -.68048001E+03 E0= -.68048001E+03 d E =-.369481E-03 trial-energy change: -0.000369 1 .order -0.000347 -0.000421 -0.000273 step: 0.5375(harm= 0.5375) dis= 0.00386 next Energy= -680.480245 (dE=-0.599E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670952923862E+03 -0.62861E-04 -0.25325E-01 1504 0.918E-01 0.189E-01 DAV: 2 -0.670953389988E+03 -0.46613E-03 -0.55340E-03 1600 0.133E-01 0.778E-02 DAV: 3 -0.670953363698E+03 0.26290E-04 -0.16443E-04 1760 0.253E-02 0.436E-02 DAV: 4 -0.670953361671E+03 0.20271E-05 -0.10199E-04 1600 0.207E-02 0.138E-02 DAV: 5 -0.670953362411E+03 -0.73986E-06 -0.16595E-05 1504 0.915E-03 86 F= -.68048023E+03 E0= -.68048023E+03 d E =-.582487E-03 curvature: -2.63 expect dE=-0.563E-02 dE for cont linesearch -0.924E-05 trial: gam= 0.88469 g(F)= 0.214E-02 g(S)= 0.000E+00 ort =-0.277E-03 (trialstep = 0.259E+00) search vector abs. value= 0.187E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953417568E+03 -0.55897E-04 -0.12048E-01 1408 0.609E-01 0.108E-01 DAV: 2 -0.670953651344E+03 -0.23378E-03 -0.26080E-03 1600 0.882E-02 0.476E-02 DAV: 3 -0.670953637891E+03 0.13453E-04 -0.56696E-05 1696 0.157E-02 0.273E-02 DAV: 4 -0.670953637810E+03 0.81309E-07 -0.44877E-05 1472 0.135E-02 87 F= -.68048057E+03 E0= -.68048057E+03 d E =-.342092E-03 trial-energy change: -0.000342 1 .order -0.000316 -0.000491 -0.000142 step: 0.3636(harm= 0.3636) dis= 0.00246 next Energy= -680.480573 (dE=-0.345E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953624584E+03 0.13307E-04 -0.19998E-02 1472 0.248E-01 0.456E-02 DAV: 2 -0.670953663315E+03 -0.38731E-04 -0.44261E-04 1600 0.365E-02 0.203E-02 DAV: 3 -0.670953661534E+03 0.17808E-05 -0.87304E-06 1280 0.699E-03 88 F= -.68048062E+03 E0= -.68048062E+03 d E =-.392807E-03 curvature: -1.79 expect dE=-0.238E-02 dE for cont linesearch -0.635E-05 trial: gam= 0.34319 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.257E-03 (trialstep = 0.280E+00) search vector abs. value= 0.371E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953820485E+03 -0.15717E-03 -0.27870E-02 1600 0.312E-01 0.972E-02 DAV: 2 -0.670953875605E+03 -0.55120E-04 -0.72349E-04 1664 0.478E-02 0.388E-02 DAV: 3 -0.670953868876E+03 0.67291E-05 -0.26591E-05 1568 0.108E-02 89 F= -.68048092E+03 E0= -.68048092E+03 d E =-.299792E-03 trial-energy change: -0.000300 1 .order -0.000300 -0.000395 -0.000204 step: 0.5777(harm= 0.5777) dis= 0.00155 next Energy= -680.481029 (dE=-0.408E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953825230E+03 0.50375E-04 -0.31462E-02 1600 0.332E-01 0.106E-01 DAV: 2 -0.670953881259E+03 -0.56028E-04 -0.79126E-04 1760 0.504E-02 0.442E-02 DAV: 3 -0.670953873394E+03 0.78650E-05 -0.33196E-05 1664 0.117E-02 90 F= -.68048102E+03 E0= -.68048102E+03 d E =-.402752E-03 curvature: -0.76 expect dE=-0.101E-02 dE for cont linesearch -0.687E-07 trial: gam= 1.13346 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.183E-04 (trialstep = 0.208E+00) search vector abs. value= 0.605E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670954002213E+03 -0.12095E-03 -0.29600E-02 1600 0.318E-01 0.804E-02 DAV: 2 -0.670954051882E+03 -0.49669E-04 -0.69058E-04 1696 0.474E-02 0.315E-02 DAV: 3 -0.670954047882E+03 0.39996E-05 -0.24300E-05 1632 0.977E-03 91 F= -.68048124E+03 E0= -.68048124E+03 d E =-.217043E-03 trial-energy change: -0.000217 1 .order -0.000213 -0.000272 -0.000155 step: 0.4843(harm= 0.4843) dis= 0.00163 next Energy= -680.481340 (dE=-0.317E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670954008719E+03 0.43163E-04 -0.52262E-02 1472 0.423E-01 0.108E-01 DAV: 2 -0.670954094045E+03 -0.85325E-04 -0.12232E-03 1728 0.632E-02 0.445E-02 DAV: 3 -0.670954084016E+03 0.10029E-04 -0.45066E-05 1728 0.132E-02 0.235E-02 DAV: 4 -0.670954083527E+03 0.48883E-06 -0.25993E-05 1472 0.986E-03 92 F= -.68048133E+03 E0= -.68048133E+03 d E =-.308870E-03 curvature: -1.12 expect dE=-0.125E-02 dE for cont linesearch -0.408E-05 trial: gam= 0.80436 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.148E-03 (trialstep = 0.263E+00) search vector abs. value= 0.479E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670954014710E+03 0.69306E-04 -0.39683E-02 1536 0.359E-01 0.856E-02 DAV: 2 -0.670954091641E+03 -0.76931E-04 -0.96511E-04 1760 0.545E-02 0.315E-02 DAV: 3 -0.670954082968E+03 0.86733E-05 -0.28669E-05 1632 0.116E-02 93 F= -.68048153E+03 E0= -.68048153E+03 d E =-.193680E-03 trial-energy change: -0.000194 1 .order -0.000186 -0.000262 -0.000110 step: 0.4532(harm= 0.4532) dis= 0.00140 next Energy= -680.481558 (dE=-0.226E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953945718E+03 0.14592E-03 -0.20209E-02 1632 0.257E-01 0.642E-02 DAV: 2 -0.670953978549E+03 -0.32831E-04 -0.45178E-04 1728 0.379E-02 0.251E-02 DAV: 3 -0.670953973807E+03 0.47412E-05 -0.14599E-05 1408 0.844E-03 94 F= -.68048156E+03 E0= -.68048156E+03 d E =-.224639E-03 curvature: -1.09 expect dE=-0.925E-03 dE for cont linesearch -0.334E-06 trial: gam= 0.69096 g(F)= 0.849E-03 g(S)= 0.000E+00 ort =-0.383E-04 (trialstep = 0.301E+00) search vector abs. value= 0.308E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953977454E+03 0.10950E-05 -0.26563E-02 1600 0.300E-01 0.671E-02 DAV: 2 -0.670954025776E+03 -0.48322E-04 -0.59838E-04 1664 0.439E-02 0.305E-02 DAV: 3 -0.670954021013E+03 0.47624E-05 -0.15667E-05 1408 0.903E-03 95 F= -.68048175E+03 E0= -.68048175E+03 d E =-.194855E-03 trial-energy change: -0.000195 1 .order -0.000197 -0.000248 -0.000146 step: 0.7358(harm= 0.7358) dis= 0.00187 next Energy= -680.481859 (dE=-0.303E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953816880E+03 0.20890E-03 -0.55262E-02 1472 0.433E-01 0.967E-02 DAV: 2 -0.670953914532E+03 -0.97652E-04 -0.12438E-03 1664 0.636E-02 0.447E-02 DAV: 3 -0.670953904583E+03 0.99485E-05 -0.38566E-05 1728 0.132E-02 96 F= -.68048185E+03 E0= -.68048185E+03 d E =-.290962E-03 curvature: -1.38 expect dE=-0.185E-02 dE for cont linesearch -0.523E-06 trial: gam= 1.59540 g(F)= 0.134E-02 g(S)= 0.000E+00 ort =-0.342E-04 (trialstep = 0.132E+00) search vector abs. value= 0.908E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953967874E+03 -0.53342E-04 -0.16455E-02 1600 0.229E-01 0.498E-02 DAV: 2 -0.670953994552E+03 -0.26679E-04 -0.34049E-04 1632 0.332E-02 0.196E-02 DAV: 3 -0.670953993494E+03 0.10579E-05 -0.99953E-06 1216 0.706E-03 97 F= -.68048200E+03 E0= -.68048200E+03 d E =-.150860E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000151 1 .order -0.000153 -0.000170 -0.000135 step: 0.5271(harm= 0.6531) dis= 0.00233 next Energy= -680.482268 (dE=-0.420E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953772397E+03 0.22216E-03 -0.15013E-01 1408 0.693E-01 0.145E-01 DAV: 2 -0.670954045828E+03 -0.27343E-03 -0.32467E-03 1664 0.101E-01 0.568E-02 DAV: 3 -0.670954024587E+03 0.21241E-04 -0.89417E-05 1760 0.199E-02 0.311E-02 DAV: 4 -0.670954022897E+03 0.16900E-05 -0.55773E-05 1600 0.150E-02 98 F= -.68048221E+03 E0= -.68048221E+03 d E =-.365449E-03 curvature: -2.17 expect dE=-0.279E-02 dE for cont linesearch -0.245E-05 trial: gam= 0.90945 g(F)= 0.129E-02 g(S)= 0.000E+00 ort =-0.101E-03 (trialstep = 0.211E+00) search vector abs. value= 0.861E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953984663E+03 0.39924E-04 -0.41030E-02 1536 0.361E-01 0.878E-02 DAV: 2 -0.670954065652E+03 -0.80989E-04 -0.94948E-04 1600 0.539E-02 0.369E-02 DAV: 3 -0.670954060293E+03 0.53589E-05 -0.22983E-05 1632 0.105E-02 99 F= -.68048243E+03 E0= -.68048243E+03 d E =-.214417E-03 trial-energy change: -0.000214 1 .order -0.000200 -0.000252 -0.000149 step: 0.5167(harm= 0.5167) dis= 0.00223 next Energy= -680.482522 (dE=-0.308E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953740816E+03 0.32484E-03 -0.85039E-02 1472 0.520E-01 0.128E-01 DAV: 2 -0.670953899107E+03 -0.15829E-03 -0.18874E-03 1600 0.763E-02 0.557E-02 DAV: 3 -0.670953886217E+03 0.12890E-04 -0.51424E-05 1728 0.147E-02 0.293E-02 DAV: 4 -0.670953884505E+03 0.17119E-05 -0.30445E-05 1536 0.118E-02 100 F= -.68048251E+03 E0= -.68048251E+03 d E =-.295315E-03 curvature: -1.86 expect dE=-0.271E-02 dE for cont linesearch -0.157E-04 ZBRENT: interpolating opt : 0.4324 next Energy= -680.482520 (dE=-0.307E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953948484E+03 -0.62267E-04 -0.64829E-03 1600 0.144E-01 0.325E-02 DAV: 2 -0.670953961934E+03 -0.13450E-04 -0.14335E-04 1632 0.211E-02 0.136E-02 DAV: 3 -0.670953961332E+03 0.60244E-06 -0.19453E-06 1152 0.378E-03 101 F= -.68048251E+03 E0= -.68048251E+03 d E =-.301357E-03 curvature: -1.35 expect dE=-0.135E-02 dE for cont linesearch -0.566E-06 trial: gam= 0.75836 g(F)= 0.100E-02 g(S)= 0.000E+00 ort = 0.601E-04 (trialstep = 0.255E+00) search vector abs. value= 0.605E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953918954E+03 0.42980E-04 -0.40196E-02 1568 0.365E-01 0.785E-02 DAV: 2 -0.670953998047E+03 -0.79093E-04 -0.90506E-04 1600 0.535E-02 0.313E-02 DAV: 3 -0.670953991758E+03 0.62891E-05 -0.20389E-05 1536 0.103E-02 102 F= -.68048273E+03 E0= -.68048273E+03 d E =-.213153E-03 trial-energy change: -0.000213 1 .order -0.000209 -0.000267 -0.000151 step: 0.5880(harm= 0.5880) dis= 0.00208 next Energy= -680.482823 (dE=-0.308E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953744732E+03 0.25332E-03 -0.66983E-02 1504 0.471E-01 0.104E-01 DAV: 2 -0.670953864711E+03 -0.11998E-03 -0.14314E-03 1568 0.677E-02 0.425E-02 DAV: 3 -0.670953855494E+03 0.92176E-05 -0.39121E-05 1664 0.136E-02 103 F= -.68048283E+03 E0= -.68048283E+03 d E =-.315189E-03 curvature: -1.70 expect dE=-0.211E-02 dE for cont linesearch -0.890E-08 trial: gam= 1.29943 g(F)= 0.125E-02 g(S)= 0.000E+00 ort =-0.563E-05 (trialstep = 0.170E+00) search vector abs. value= 0.114E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953778915E+03 0.85796E-04 -0.35890E-02 1600 0.332E-01 0.639E-02 DAV: 2 -0.670953839113E+03 -0.60198E-04 -0.70235E-04 1568 0.462E-02 0.264E-02 DAV: 3 -0.670953835527E+03 0.35861E-05 -0.16388E-05 1408 0.864E-03 104 F= -.68048302E+03 E0= -.68048302E+03 d E =-.190050E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000190 1 .order -0.000188 -0.000211 -0.000165 step: 0.6801(harm= 0.7890) dis= 0.00329 next Energy= -680.483319 (dE=-0.489E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670952904425E+03 0.93469E-03 -0.32642E-01 1408 0.100E+00 0.186E-01 DAV: 2 -0.670953490046E+03 -0.58562E-03 -0.66276E-03 1600 0.141E-01 0.774E-02 DAV: 3 -0.670953447300E+03 0.42746E-04 -0.14814E-04 1728 0.251E-02 0.448E-02 DAV: 4 -0.670953441197E+03 0.61031E-05 -0.14199E-04 1600 0.243E-02 0.130E-02 DAV: 5 -0.670953441390E+03 -0.19380E-06 -0.23293E-05 1568 0.103E-02 105 F= -.68048326E+03 E0= -.68048326E+03 d E =-.425960E-03 curvature: -3.53 expect dE=-0.472E-02 dE for cont linesearch -0.443E-06 trial: gam= 1.08312 g(F)= 0.134E-02 g(S)= 0.000E+00 ort =-0.379E-04 (trialstep = 0.212E+00) search vector abs. value= 0.147E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953268192E+03 0.17300E-03 -0.58548E-02 1408 0.427E-01 0.921E-02 DAV: 2 -0.670953386127E+03 -0.11793E-03 -0.13099E-03 1600 0.631E-02 0.405E-02 DAV: 3 -0.670953379978E+03 0.61492E-05 -0.31779E-05 1696 0.122E-02 106 F= -.68048347E+03 E0= -.68048347E+03 d E =-.209332E-03 trial-energy change: -0.000209 1 .order -0.000203 -0.000275 -0.000131 step: 0.4042(harm= 0.4042) dis= 0.00223 next Energy= -680.483518 (dE=-0.262E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953121499E+03 0.26463E-03 -0.47261E-02 1504 0.383E-01 0.844E-02 DAV: 2 -0.670953207152E+03 -0.85654E-04 -0.99280E-04 1600 0.555E-02 0.389E-02 DAV: 3 -0.670953202308E+03 0.48444E-05 -0.27298E-05 1728 0.110E-02 107 F= -.68048353E+03 E0= -.68048353E+03 d E =-.277078E-03 curvature: -2.29 expect dE=-0.240E-02 dE for cont linesearch -0.575E-07 trial: gam= 0.67554 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.192E-04 (trialstep = 0.250E+00) search vector abs. value= 0.777E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953288227E+03 -0.81075E-04 -0.41380E-02 1536 0.362E-01 0.766E-02 DAV: 2 -0.670953364082E+03 -0.75855E-04 -0.90031E-04 1600 0.533E-02 0.348E-02 DAV: 3 -0.670953361227E+03 0.28546E-05 -0.24560E-05 1696 0.106E-02 108 F= -.68048376E+03 E0= -.68048376E+03 d E =-.227744E-03 trial-energy change: -0.000228 1 .order -0.000220 -0.000266 -0.000174 step: 0.7202(harm= 0.7202) dis= 0.00284 next Energy= -680.483916 (dE=-0.383E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953137397E+03 0.22669E-03 -0.14600E-01 1472 0.679E-01 0.145E-01 DAV: 2 -0.670953404146E+03 -0.26675E-03 -0.31932E-03 1600 0.101E-01 0.667E-02 DAV: 3 -0.670953387867E+03 0.16279E-04 -0.93084E-05 1728 0.201E-02 0.356E-02 DAV: 4 -0.670953388324E+03 -0.45685E-06 -0.55760E-05 1664 0.147E-02 109 F= -.68048392E+03 E0= -.68048392E+03 d E =-.383863E-03 curvature: -2.63 expect dE=-0.509E-02 dE for cont linesearch -0.829E-05 trial: gam= 2.02755 g(F)= 0.193E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.805E-01) search vector abs. value= 0.333E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953400247E+03 -0.12380E-04 -0.20808E-02 1568 0.252E-01 0.469E-02 DAV: 2 -0.670953440029E+03 -0.39782E-04 -0.45838E-04 1632 0.371E-02 0.207E-02 DAV: 3 -0.670953437846E+03 0.21831E-05 -0.89989E-06 1248 0.722E-03 110 F= -.68048405E+03 E0= -.68048405E+03 d E =-.137946E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000138 1 .order -0.000131 -0.000130 -0.000131 step: 0.3220(harm= 0.3220) dis= 0.00262 next Energy= -680.484446 (dE=-0.530E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953144958E+03 0.29507E-03 -0.18459E-01 1408 0.753E-01 0.136E-01 DAV: 2 -0.670953474045E+03 -0.32909E-03 -0.38025E-03 1600 0.107E-01 0.589E-02 DAV: 3 -0.670953455798E+03 0.18247E-04 -0.93545E-05 1728 0.193E-02 0.354E-02 DAV: 4 -0.670953455517E+03 0.28134E-06 -0.95998E-05 1600 0.196E-02 111 F= -.68048434E+03 E0= -.68048434E+03 d E =-.421064E-03 curvature: -4.99 expect dE=-0.535E-02 dE for cont linesearch -0.257E-04 ZBRENT: extrapolating opt : 0.4041 next Energy= -680.484355 (dE=-0.438E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953376717E+03 0.79081E-04 -0.21781E-02 1472 0.258E-01 0.500E-02 DAV: 2 -0.670953417754E+03 -0.41037E-04 -0.50426E-04 1696 0.391E-02 0.213E-02 DAV: 3 -0.670953415671E+03 0.20833E-05 -0.11122E-05 1184 0.774E-03 112 F= -.68048439E+03 E0= -.68048439E+03 d E =-.471503E-03 curvature: -3.30 expect dE=-0.364E-02 dE for cont linesearch -0.288E-04 ZBRENT: increasing intervall opt : 0.5683 next Energy= -680.484497 (dE=-0.580E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953130259E+03 0.28750E-03 -0.85051E-02 1408 0.512E-01 0.935E-02 DAV: 2 -0.670953278398E+03 -0.14814E-03 -0.17380E-03 1600 0.728E-02 0.402E-02 DAV: 3 -0.670953270884E+03 0.75139E-05 -0.44917E-05 1728 0.132E-02 113 F= -.68048442E+03 E0= -.68048442E+03 d E =-.507372E-03 curvature: -12.49 expect dE=-0.182E-01 dE for cont linesearch -0.967E-06 trial: gam= 0.48650 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.507E-04 (trialstep = 0.178E+00) search vector abs. value= 0.928E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953255699E+03 0.22699E-04 -0.28875E-02 1600 0.296E-01 0.657E-02 DAV: 2 -0.670953305919E+03 -0.50221E-04 -0.60162E-04 1600 0.430E-02 0.295E-02 DAV: 3 -0.670953302859E+03 0.30600E-05 -0.20626E-05 1472 0.938E-03 114 F= -.68048463E+03 E0= -.68048463E+03 d E =-.207160E-03 trial-energy change: -0.000207 1 .order -0.000204 -0.000255 -0.000153 step: 0.4437(harm= 0.4437) dis= 0.00181 next Energy= -680.484742 (dE=-0.318E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953051281E+03 0.25464E-03 -0.65432E-02 1504 0.445E-01 0.975E-02 DAV: 2 -0.670953170246E+03 -0.11897E-03 -0.14064E-03 1600 0.648E-02 0.447E-02 DAV: 3 -0.670953159762E+03 0.10484E-04 -0.40646E-05 1728 0.130E-02 0.232E-02 DAV: 4 -0.670953158044E+03 0.17178E-05 -0.18651E-05 1344 0.910E-03 115 F= -.68048475E+03 E0= -.68048475E+03 d E =-.323758E-03 curvature: -1.44 expect dE=-0.170E-02 dE for cont linesearch -0.439E-06 trial: gam= 0.82410 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.533E-04 (trialstep = 0.231E+00) search vector abs. value= 0.740E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953239690E+03 -0.79928E-04 -0.34521E-02 1536 0.337E-01 0.872E-02 DAV: 2 -0.670953310904E+03 -0.71214E-04 -0.80034E-04 1632 0.504E-02 0.316E-02 DAV: 3 -0.670953307991E+03 0.29128E-05 -0.20318E-05 1504 0.947E-03 116 F= -.68048496E+03 E0= -.68048496E+03 d E =-.214597E-03 trial-energy change: -0.000215 1 .order -0.000205 -0.000263 -0.000146 step: 0.5194(harm= 0.5194) dis= 0.00180 next Energy= -680.485044 (dE=-0.296E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953221315E+03 0.89589E-04 -0.52872E-02 1600 0.417E-01 0.110E-01 DAV: 2 -0.670953323282E+03 -0.10197E-03 -0.11819E-03 1600 0.616E-02 0.419E-02 DAV: 3 -0.670953317459E+03 0.58229E-05 -0.35824E-05 1664 0.121E-02 117 F= -.68048505E+03 E0= -.68048505E+03 d E =-.304696E-03 curvature: -1.69 expect dE=-0.231E-02 dE for cont linesearch -0.828E-06 trial: gam= 1.16574 g(F)= 0.137E-02 g(S)= 0.000E+00 ort =-0.603E-04 (trialstep = 0.189E+00) search vector abs. value= 0.113E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953377045E+03 -0.53763E-04 -0.38380E-02 1600 0.347E-01 0.604E-02 DAV: 2 -0.670953440076E+03 -0.63031E-04 -0.76289E-04 1600 0.491E-02 0.279E-02 DAV: 3 -0.670953437501E+03 0.25748E-05 -0.22882E-05 1632 0.964E-03 118 F= -.68048526E+03 E0= -.68048526E+03 d E =-.210855E-03 trial-energy change: -0.000211 1 .order -0.000204 -0.000246 -0.000162 step: 0.5582(harm= 0.5582) dis= 0.00226 next Energy= -680.485415 (dE=-0.362E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953179849E+03 0.26023E-03 -0.14598E-01 1408 0.677E-01 0.117E-01 DAV: 2 -0.670953423412E+03 -0.24356E-03 -0.29382E-03 1632 0.961E-02 0.544E-02 DAV: 3 -0.670953408014E+03 0.15397E-04 -0.85385E-05 1728 0.183E-02 0.320E-02 DAV: 4 -0.670953406937E+03 0.10770E-05 -0.55301E-05 1600 0.149E-02 119 F= -.68048541E+03 E0= -.68048541E+03 d E =-.357015E-03 curvature: -2.43 expect dE=-0.205E-02 dE for cont linesearch -0.898E-05 ZBRENT: interpolating opt : 0.4872 next Energy= -680.485417 (dE=-0.364E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953432548E+03 -0.24534E-04 -0.54302E-03 1568 0.131E-01 0.198E-02 DAV: 2 -0.670953443008E+03 -0.10460E-04 -0.10983E-04 1632 0.185E-02 0.102E-02 DAV: 3 -0.670953442500E+03 0.50831E-06 -0.90100E-07 1152 0.308E-03 120 F= -.68048541E+03 E0= -.68048541E+03 d E =-.358560E-03 curvature: -1.96 expect dE=-0.131E-02 dE for cont linesearch -0.146E-05 trial: gam= 0.34660 g(F)= 0.668E-03 g(S)= 0.000E+00 ort = 0.915E-04 (trialstep = 0.249E+00) search vector abs. value= 0.209E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670953485744E+03 -0.42735E-04 -0.15508E-02 1600 0.224E-01 0.696E-02 DAV: 2 -0.670953519954E+03 -0.34210E-04 -0.41323E-04 1664 0.353E-02 0.231E-02 DAV: 3 -0.670953515263E+03 0.46906E-05 -0.10491E-05 1376 0.766E-03 121 F= -.68048553E+03 E0= -.68048553E+03 d E =-.120513E-03 trial-energy change: -0.000121 1 .order -0.000121 -0.000174 -0.000067 step: 0.4053(harm= 0.4053) dis= 0.00057 next Energy= -680.485553 (dE=-0.142E-03) reached required accuracy - stopping structural energy minimisation