running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.496558240705E+04 0.49656E+04 -0.34447E+05 4224 0.195E+03 DAV: 2 -0.295192045049E+03 -0.52608E+04 -0.51274E+04 5184 0.401E+02 DAV: 3 -0.740969234883E+03 -0.44578E+03 -0.44390E+03 5504 0.122E+02 DAV: 4 -0.751465234293E+03 -0.10496E+02 -0.10464E+02 5728 0.180E+01 DAV: 5 -0.752008989144E+03 -0.54375E+00 -0.54355E+00 6752 0.295E+00 0.133E+02 DAV: 6 -0.674282559941E+03 0.77726E+02 -0.32500E+02 5088 0.292E+01 0.771E+01 DAV: 7 -0.674292689694E+03 -0.10130E-01 -0.21625E+01 5344 0.771E+00 0.123E+01 DAV: 8 -0.674120155725E+03 0.17253E+00 -0.12421E+00 5664 0.221E+00 0.403E+00 DAV: 9 -0.674114036667E+03 0.61191E-02 -0.24213E-01 5248 0.112E+00 0.105E+00 DAV: 10 -0.674121548493E+03 -0.75118E-02 -0.58700E-02 5888 0.577E-01 0.531E-01 DAV: 11 -0.674124184283E+03 -0.26358E-02 -0.11774E-02 5024 0.250E-01 0.259E-01 DAV: 12 -0.674124459444E+03 -0.27516E-03 -0.41908E-03 4800 0.157E-01 1 F= -.68626798E+03 E0= -.68626798E+03 d E =-.686268E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.333E+01 g(S)= 0.167E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.349E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.672507606811E+03 0.16166E+01 -0.46738E+02 4704 0.415E+01 0.152E+01 DAV: 2 -0.673029209609E+03 -0.52160E+00 -0.14782E+01 5344 0.716E+00 0.982E+00 DAV: 3 -0.672749856697E+03 0.27935E+00 -0.12694E+00 5184 0.222E+00 0.566E+00 DAV: 4 -0.672687827881E+03 0.62029E-01 -0.23888E-01 5344 0.107E+00 0.176E+00 DAV: 5 -0.672683095586E+03 0.47323E-02 -0.50921E-02 5536 0.528E-01 0.414E-01 DAV: 6 -0.672682324053E+03 0.77153E-03 -0.15560E-02 5088 0.235E-01 0.243E-01 DAV: 7 -0.672681747867E+03 0.57619E-03 -0.19282E-03 4448 0.913E-02 2 F= -.68471406E+03 E0= -.68471406E+03 d E =0.155392E+01 trial-energy change: 1.553919 1 .order 1.752513 -3.494524 6.999551 step: 0.3591(harm= 0.3330) dis= 0.02311 next Energy= -686.904675 (dE=-0.637E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674816710938E+03 -0.21344E+01 -0.19226E+02 4224 0.267E+01 0.123E+01 DAV: 2 -0.674918408023E+03 -0.10170E+00 -0.62153E+00 5376 0.471E+00 0.506E+00 DAV: 3 -0.674818425461E+03 0.99983E-01 -0.53147E-01 5120 0.151E+00 0.208E+00 DAV: 4 -0.674802860203E+03 0.15565E-01 -0.10751E-01 5344 0.656E-01 0.561E-01 DAV: 5 -0.674802028110E+03 0.83209E-03 -0.99865E-03 5312 0.223E-01 3 F= -.68690502E+03 E0= -.68690502E+03 d E =-.637043E+00 curvature: -0.17 expect dE=-0.240E+00 dE for cont linesearch -0.893E-04 trial: gam= 0.42631 g(F)= 0.136E+01 g(S)= 0.903E-01 ort =-0.433E-01 (trialstep = 0.872E+00) search vector abs. value= 0.204E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675521467820E+03 -0.71861E+00 -0.12077E+02 4288 0.211E+01 0.794E+00 DAV: 2 -0.675430069807E+03 0.91398E-01 -0.32786E+00 5280 0.341E+00 0.417E+00 DAV: 3 -0.675347706949E+03 0.82363E-01 -0.29580E-01 5216 0.107E+00 0.241E+00 DAV: 4 -0.675335301407E+03 0.12406E-01 -0.62978E-02 5472 0.533E-01 0.820E-01 DAV: 5 -0.675334801854E+03 0.49955E-03 -0.93035E-03 5536 0.214E-01 4 F= -.68730717E+03 E0= -.68730717E+03 d E =-.402148E+00 trial-energy change: -0.402148 1 .order -0.405126 -1.244912 0.434661 step: 0.6462(harm= 0.6462) dis= 0.03811 next Energy= -687.366388 (dE=-0.461E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675370689539E+03 -0.35388E-01 -0.80260E+00 4352 0.545E+00 0.218E+00 DAV: 2 -0.675361532579E+03 0.91570E-02 -0.21839E-01 5216 0.885E-01 0.951E-01 DAV: 3 -0.675356308107E+03 0.52245E-02 -0.20691E-02 5248 0.289E-01 0.460E-01 DAV: 4 -0.675355679793E+03 0.62831E-03 -0.41795E-03 5376 0.132E-01 5 F= -.68736166E+03 E0= -.68736166E+03 d E =-.456646E+00 curvature: -0.46 expect dE=-0.565E+00 dE for cont linesearch -0.458E-05 trial: gam= 0.84335 g(F)= 0.120E+01 g(S)= 0.224E-01 ort =-0.450E-02 (trialstep = 0.634E+00) search vector abs. value= 0.267E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675735993829E+03 -0.37969E+00 -0.10141E+02 4224 0.194E+01 0.597E+00 DAV: 2 -0.675779402793E+03 -0.43409E-01 -0.26471E+00 5184 0.303E+00 0.329E+00 DAV: 3 -0.675730494855E+03 0.48908E-01 -0.12183E-01 5312 0.755E-01 0.154E+00 DAV: 4 -0.675721601036E+03 0.88938E-02 -0.48878E-02 5440 0.432E-01 0.421E-01 DAV: 5 -0.675721114339E+03 0.48670E-03 -0.72469E-03 5696 0.199E-01 6 F= -.68764957E+03 E0= -.68764957E+03 d E =-.287901E+00 trial-energy change: -0.287901 1 .order -0.282986 -0.771069 0.205097 step: 0.5037(harm= 0.5006) dis= 0.03246 next Energy= -687.670564 (dE=-0.309E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675728108770E+03 -0.65077E-02 -0.42840E+00 4352 0.398E+00 0.115E+00 DAV: 2 -0.675728627299E+03 -0.51853E-03 -0.11563E-01 5184 0.630E-01 0.729E-01 DAV: 3 -0.675726656367E+03 0.19709E-02 -0.42629E-03 5216 0.143E-01 0.430E-01 DAV: 4 -0.675726047904E+03 0.60846E-03 -0.28349E-03 4448 0.107E-01 7 F= -.68767048E+03 E0= -.68767048E+03 d E =-.308812E+00 curvature: -0.55 expect dE=-0.225E+00 dE for cont linesearch -0.515E-05 trial: gam= 0.31813 g(F)= 0.404E+00 g(S)= 0.559E-02 ort = 0.501E-02 (trialstep = 0.608E+00) search vector abs. value= 0.683E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675821489062E+03 -0.94833E-01 -0.25091E+01 4224 0.960E+00 0.364E+00 DAV: 2 -0.675855383164E+03 -0.33894E-01 -0.77429E-01 5376 0.162E+00 0.201E+00 DAV: 3 -0.675841967585E+03 0.13416E-01 -0.32331E-02 5248 0.395E-01 0.922E-01 DAV: 4 -0.675840087872E+03 0.18797E-02 -0.13076E-02 5280 0.231E-01 0.230E-01 DAV: 5 -0.675839872892E+03 0.21498E-03 -0.21394E-03 4000 0.112E-01 8 F= -.68777364E+03 E0= -.68777364E+03 d E =-.103163E+00 trial-energy change: -0.103163 1 .order -0.102758 -0.249863 0.044346 step: 0.5161(harm= 0.5161) dis= 0.02006 next Energy= -687.776577 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675841134230E+03 -0.10464E-02 -0.56804E-01 4608 0.144E+00 0.544E-01 DAV: 2 -0.675841757882E+03 -0.62365E-03 -0.17919E-02 5376 0.247E-01 0.328E-01 DAV: 3 -0.675841446934E+03 0.31095E-03 -0.66709E-04 3264 0.599E-02 9 F= -.68777687E+03 E0= -.68777687E+03 d E =-.106396E+00 curvature: -0.43 expect dE=-0.189E+00 dE for cont linesearch -0.693E-05 trial: gam= 1.07504 g(F)= 0.412E+00 g(S)= 0.278E-01 ort =-0.332E-02 (trialstep = 0.329E+00) search vector abs. value= 0.122E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675993601368E+03 -0.15184E+00 -0.10220E+01 4224 0.593E+00 0.146E+00 DAV: 2 -0.675995774183E+03 -0.21728E-02 -0.25686E-01 5152 0.911E-01 0.537E-01 DAV: 3 -0.675991937778E+03 0.38364E-02 -0.10640E-02 5184 0.216E-01 0.263E-01 DAV: 4 -0.675991266609E+03 0.67117E-03 -0.29375E-03 4768 0.113E-01 10 F= -.68790508E+03 E0= -.68790508E+03 d E =-.128210E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.128210 1 .order -0.127296 -0.143715 -0.110877 step: 1.3173(harm= 1.4413) dis= 0.06954 next Energy= -688.091359 (dE=-0.314E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676267094345E+03 -0.27516E+00 -0.91780E+01 4224 0.177E+01 0.431E+00 DAV: 2 -0.676292604999E+03 -0.25511E-01 -0.22625E+00 5152 0.269E+00 0.163E+00 DAV: 3 -0.676257618185E+03 0.34987E-01 -0.10153E-01 5312 0.654E-01 0.783E-01 DAV: 4 -0.676252117532E+03 0.55007E-02 -0.25276E-02 5376 0.322E-01 0.362E-01 DAV: 5 -0.676251770924E+03 0.34661E-03 -0.40028E-03 5024 0.146E-01 11 F= -.68809839E+03 E0= -.68809839E+03 d E =-.321513E+00 curvature: -1.99 expect dE=-0.142E+01 dE for cont linesearch -0.377E-02 trial: gam= 1.51848 g(F)= 0.695E+00 g(S)= 0.198E-01 ort = 0.481E-01 (trialstep = 0.175E+00) search vector abs. value= 0.368E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676377788385E+03 -0.12567E+00 -0.96496E+00 4224 0.557E+00 0.163E+00 DAV: 2 -0.676386274715E+03 -0.84863E-02 -0.24139E-01 5184 0.868E-01 0.709E-01 DAV: 3 -0.676382411983E+03 0.38627E-02 -0.10307E-02 5216 0.213E-01 0.382E-01 DAV: 4 -0.676381563012E+03 0.84897E-03 -0.33131E-03 5184 0.123E-01 12 F= -.68820743E+03 E0= -.68820743E+03 d E =-.109040E+00 trial-energy change: -0.109040 1 .order -0.107866 -0.137838 -0.077893 step: 0.4025(harm= 0.4025) dis= 0.03237 next Energy= -688.256858 (dE=-0.158E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676456094043E+03 -0.73682E-01 -0.16274E+01 4224 0.724E+00 0.211E+00 DAV: 2 -0.676470596963E+03 -0.14503E-01 -0.41137E-01 5184 0.114E+00 0.937E-01 DAV: 3 -0.676463983919E+03 0.66130E-02 -0.17526E-02 5216 0.279E-01 0.500E-01 DAV: 4 -0.676462456170E+03 0.15277E-02 -0.55244E-03 5184 0.165E-01 0.167E-01 DAV: 5 -0.676462367133E+03 0.89038E-04 -0.83700E-04 3488 0.721E-02 13 F= -.68826101E+03 E0= -.68826101E+03 d E =-.162622E+00 curvature: -0.94 expect dE=-0.195E+00 dE for cont linesearch -0.670E-04 trial: gam= 0.41713 g(F)= 0.172E+00 g(S)= 0.355E-01 ort = 0.162E-01 (trialstep = 0.221E+00) search vector abs. value= 0.861E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676493872439E+03 -0.31416E-01 -0.30100E+00 4224 0.320E+00 0.639E-01 DAV: 2 -0.676497537943E+03 -0.36655E-02 -0.71465E-02 5376 0.499E-01 0.352E-01 DAV: 3 -0.676496599186E+03 0.93876E-03 -0.28728E-03 4800 0.117E-01 14 F= -.68830260E+03 E0= -.68830260E+03 d E =-.415952E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.041595 1 .order -0.041644 -0.047284 -0.036004 step: 0.8822(harm= 0.9245) dis= 0.03964 next Energy= -688.360111 (dE=-0.991E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676506220895E+03 -0.86830E-02 -0.26882E+01 4224 0.956E+00 0.193E+00 DAV: 2 -0.676535486653E+03 -0.29266E-01 -0.62686E-01 5344 0.149E+00 0.110E+00 DAV: 3 -0.676526746520E+03 0.87401E-02 -0.27776E-02 5184 0.367E-01 0.596E-01 DAV: 4 -0.676523960677E+03 0.27858E-02 -0.91797E-03 5184 0.208E-01 0.198E-01 DAV: 5 -0.676523654264E+03 0.30641E-03 -0.11856E-03 3680 0.109E-01 15 F= -.68835150E+03 E0= -.68835150E+03 d E =-.904958E-01 curvature: -1.85 expect dE=-0.675E+00 dE for cont linesearch -0.194E-03 trial: gam= 1.74674 g(F)= 0.339E+00 g(S)= 0.254E-01 ort =-0.951E-02 (trialstep = 0.103E+00) search vector abs. value= 0.296E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676544063054E+03 -0.20102E-01 -0.20282E+00 4480 0.267E+00 0.703E-01 DAV: 2 -0.676545204316E+03 -0.11413E-02 -0.47589E-02 5248 0.402E-01 0.273E-01 DAV: 3 -0.676544281364E+03 0.92295E-03 -0.20684E-03 3776 0.103E-01 16 F= -.68838377E+03 E0= -.68838377E+03 d E =-.322616E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.032262 1 .order -0.032731 -0.035742 -0.029720 step: 0.4108(harm= 0.6096) dis= 0.03764 next Energy= -688.457570 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676567074148E+03 -0.21870E-01 -0.18168E+01 4224 0.801E+00 0.211E+00 DAV: 2 -0.676573678535E+03 -0.66044E-02 -0.42148E-01 5280 0.121E+00 0.852E-01 DAV: 3 -0.676565096623E+03 0.85819E-02 -0.23934E-02 5184 0.335E-01 0.452E-01 DAV: 4 -0.676563104911E+03 0.19917E-02 -0.62671E-03 5216 0.182E-01 0.174E-01 DAV: 5 -0.676562969074E+03 0.13584E-03 -0.98262E-04 3552 0.771E-02 17 F= -.68843734E+03 E0= -.68843734E+03 d E =-.858324E-01 curvature: -2.19 expect dE=-0.348E+00 dE for cont linesearch -0.374E-02 ZBRENT: extrapolating opt : 0.5111 next Energy= -688.440897 (dE=-0.894E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676555396164E+03 0.77087E-02 -0.19337E+00 4608 0.261E+00 0.693E-01 DAV: 2 -0.676556444758E+03 -0.10486E-02 -0.45208E-02 5248 0.393E-01 0.271E-01 DAV: 3 -0.676555532930E+03 0.91183E-03 -0.20416E-03 3744 0.103E-01 18 F= -.68844125E+03 E0= -.68844125E+03 d E =-.897422E-01 curvature: -2.09 expect dE=-0.401E+00 dE for cont linesearch -0.155E-03 trial: gam= 0.36266 g(F)= 0.188E+00 g(S)= 0.462E-02 ort = 0.148E-01 (trialstep = 0.184E+00) search vector abs. value= 0.592E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676574808869E+03 -0.18364E-01 -0.16664E+00 4480 0.242E+00 0.656E-01 DAV: 2 -0.676575688979E+03 -0.88011E-03 -0.43675E-02 5376 0.389E-01 0.332E-01 DAV: 3 -0.676574897167E+03 0.79181E-03 -0.22558E-03 4480 0.102E-01 19 F= -.68847093E+03 E0= -.68847093E+03 d E =-.296823E-01 trial-energy change: -0.029682 1 .order -0.030345 -0.036444 -0.024247 step: 0.5509(harm= 0.5509) dis= 0.01939 next Energy= -688.495692 (dE=-0.544E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676577310317E+03 -0.16213E-02 -0.65862E+00 4224 0.481E+00 0.130E+00 DAV: 2 -0.676580725628E+03 -0.34153E-02 -0.17257E-01 5376 0.779E-01 0.655E-01 DAV: 3 -0.676577703827E+03 0.30218E-02 -0.89863E-03 5216 0.203E-01 0.331E-01 DAV: 4 -0.676577008334E+03 0.69549E-03 -0.29221E-03 4832 0.119E-01 20 F= -.68849355E+03 E0= -.68849355E+03 d E =-.523076E-01 curvature: -0.83 expect dE=-0.149E+00 dE for cont linesearch -0.123E-04 trial: gam= 0.97725 g(F)= 0.177E+00 g(S)= 0.408E-02 ort =-0.298E-02 (trialstep = 0.206E+00) search vector abs. value= 0.741E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676592171382E+03 -0.14468E-01 -0.22330E+00 4288 0.292E+00 0.957E-01 DAV: 2 -0.676593352071E+03 -0.11807E-02 -0.60623E-02 5216 0.463E-01 0.285E-01 DAV: 3 -0.676592551990E+03 0.80008E-03 -0.27495E-03 4512 0.110E-01 21 F= -.68852480E+03 E0= -.68852480E+03 d E =-.312504E-01 trial-energy change: -0.031250 1 .order -0.031600 -0.036685 -0.026516 step: 0.7432(harm= 0.7432) dis= 0.03122 next Energy= -688.559723 (dE=-0.662E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676579573285E+03 0.13779E-01 -0.15096E+01 4224 0.759E+00 0.252E+00 DAV: 2 -0.676585506947E+03 -0.59337E-02 -0.40294E-01 5216 0.120E+00 0.760E-01 DAV: 3 -0.676579931094E+03 0.55759E-02 -0.20328E-02 5184 0.292E-01 0.389E-01 DAV: 4 -0.676578742518E+03 0.11886E-02 -0.66943E-03 5440 0.176E-01 0.169E-01 DAV: 5 -0.676578663136E+03 0.79381E-04 -0.68819E-04 3264 0.723E-02 22 F= -.68855207E+03 E0= -.68855207E+03 d E =-.585130E-01 curvature: -1.55 expect dE=-0.345E+00 dE for cont linesearch -0.105E-02 trial: gam= 1.28534 g(F)= 0.218E+00 g(S)= 0.517E-02 ort =-0.224E-01 (trialstep = 0.167E+00) search vector abs. value= 0.139E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676590056182E+03 -0.11314E-01 -0.28061E+00 4288 0.325E+00 0.695E-01 DAV: 2 -0.676592086430E+03 -0.20302E-02 -0.67095E-02 5344 0.493E-01 0.363E-01 DAV: 3 -0.676590980359E+03 0.11061E-02 -0.24311E-03 4192 0.113E-01 0.201E-01 DAV: 4 -0.676590670145E+03 0.31021E-03 -0.15637E-03 3776 0.853E-02 23 F= -.68857911E+03 E0= -.68857911E+03 d E =-.270464E-01 trial-energy change: -0.027046 1 .order -0.026982 -0.032489 -0.021475 step: 0.4929(harm= 0.4929) dis= 0.02718 next Energy= -688.599985 (dE=-0.479E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676581607291E+03 0.93731E-02 -0.10653E+01 4224 0.634E+00 0.139E+00 DAV: 2 -0.676588033798E+03 -0.64265E-02 -0.25673E-01 5344 0.972E-01 0.721E-01 DAV: 3 -0.676583935292E+03 0.40985E-02 -0.10544E-02 5440 0.223E-01 0.393E-01 DAV: 4 -0.676582679217E+03 0.12561E-02 -0.53989E-03 5184 0.159E-01 0.140E-01 DAV: 5 -0.676582602396E+03 0.76821E-04 -0.79050E-04 3488 0.750E-02 24 F= -.68860040E+03 E0= -.68860040E+03 d E =-.483342E-01 curvature: -1.76 expect dE=-0.227E+00 dE for cont linesearch -0.656E-05 trial: gam= 0.33566 g(F)= 0.122E+00 g(S)= 0.690E-02 ort = 0.228E-02 (trialstep = 0.232E+00) search vector abs. value= 0.287E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676607792449E+03 -0.25113E-01 -0.18819E+00 4352 0.258E+00 0.614E-01 DAV: 2 -0.676610870082E+03 -0.30776E-02 -0.43847E-02 5344 0.392E-01 0.270E-01 DAV: 3 -0.676610223226E+03 0.64686E-03 -0.14612E-03 4256 0.905E-02 25 F= -.68862492E+03 E0= -.68862492E+03 d E =-.245198E-01 trial-energy change: -0.024520 1 .order -0.024591 -0.030170 -0.019011 step: 0.6280(harm= 0.6280) dis= 0.01201 next Energy= -688.641185 (dE=-0.408E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676624164572E+03 -0.13294E-01 -0.53959E+00 4288 0.436E+00 0.106E+00 DAV: 2 -0.676632253079E+03 -0.80885E-02 -0.12031E-01 5344 0.654E-01 0.469E-01 DAV: 3 -0.676630367452E+03 0.18856E-02 -0.45859E-03 5280 0.155E-01 0.232E-01 DAV: 4 -0.676629954935E+03 0.41252E-03 -0.19665E-03 4544 0.928E-02 26 F= -.68863937E+03 E0= -.68863937E+03 d E =-.389704E-01 curvature: -0.69 expect dE=-0.118E+00 dE for cont linesearch -0.191E-03 trial: gam= 1.42781 g(F)= 0.164E+00 g(S)= 0.645E-02 ort =-0.890E-02 (trialstep = 0.122E+00) search vector abs. value= 0.730E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676652186412E+03 -0.21819E-01 -0.10040E+00 4480 0.193E+00 0.386E-01 DAV: 2 -0.676653039698E+03 -0.85329E-03 -0.20928E-02 5248 0.280E-01 0.158E-01 DAV: 3 -0.676652743455E+03 0.29624E-03 -0.82080E-04 3264 0.676E-02 27 F= -.68865731E+03 E0= -.68865731E+03 d E =-.179369E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017937 1 .order -0.017934 -0.019299 -0.016569 step: 0.4898(harm= 0.8656) dis= 0.01756 next Energy= -688.707583 (dE=-0.682E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676695181284E+03 -0.42142E-01 -0.89599E+00 4224 0.578E+00 0.111E+00 DAV: 2 -0.676702164592E+03 -0.69833E-02 -0.17894E-01 5248 0.820E-01 0.477E-01 DAV: 3 -0.676699553930E+03 0.26107E-02 -0.83002E-03 5408 0.199E-01 0.267E-01 DAV: 4 -0.676698740360E+03 0.81357E-03 -0.34077E-03 4896 0.128E-01 28 F= -.68868875E+03 E0= -.68868875E+03 d E =-.493786E-01 curvature: -1.49 expect dE=-0.103E+00 dE for cont linesearch -0.259E-02 ZBRENT: extrapolating opt : 0.6209 next Energy= -688.691084 (dE=-0.517E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676706472215E+03 -0.69183E-02 -0.11476E+00 4544 0.207E+00 0.421E-01 DAV: 2 -0.676707365449E+03 -0.89323E-03 -0.24095E-02 5248 0.303E-01 0.177E-01 DAV: 3 -0.676707000936E+03 0.36451E-03 -0.95736E-04 3264 0.737E-02 29 F= -.68869181E+03 E0= -.68869181E+03 d E =-.524415E-01 curvature: -1.35 expect dE=-0.113E+00 dE for cont linesearch -0.303E-03 trial: gam= 0.29729 g(F)= 0.780E-01 g(S)= 0.598E-02 ort = 0.128E-01 (trialstep = 0.222E+00) search vector abs. value= 0.156E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676722110557E+03 -0.14745E-01 -0.10444E+00 4352 0.189E+00 0.537E-01 DAV: 2 -0.676723515288E+03 -0.14047E-02 -0.26181E-02 5376 0.297E-01 0.305E-01 DAV: 3 -0.676723142425E+03 0.37286E-03 -0.10353E-03 3872 0.708E-02 30 F= -.68870659E+03 E0= -.68870659E+03 d E =-.147748E-01 trial-energy change: -0.014775 1 .order -0.015092 -0.019513 -0.010671 step: 0.4902(harm= 0.4902) dis= 0.00824 next Energy= -688.713344 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676729177686E+03 -0.56624E-02 -0.15119E+00 4288 0.227E+00 0.655E-01 DAV: 2 -0.676731082856E+03 -0.19052E-02 -0.37096E-02 5312 0.358E-01 0.375E-01 DAV: 3 -0.676730536357E+03 0.54650E-03 -0.16126E-03 4672 0.881E-02 31 F= -.68871231E+03 E0= -.68871231E+03 d E =-.205003E-01 curvature: -0.44 expect dE=-0.302E-01 dE for cont linesearch -0.130E-04 trial: gam= 0.88946 g(F)= 0.595E-01 g(S)= 0.975E-02 ort =-0.216E-02 (trialstep = 0.228E+00) search vector abs. value= 0.189E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676746213685E+03 -0.15131E-01 -0.98931E-01 4288 0.191E+00 0.619E-01 DAV: 2 -0.676746497617E+03 -0.28393E-03 -0.22789E-02 5344 0.297E-01 0.244E-01 DAV: 3 -0.676746018140E+03 0.47948E-03 -0.14297E-03 3360 0.835E-02 32 F= -.68872503E+03 E0= -.68872503E+03 d E =-.127123E-01 trial-energy change: -0.012712 1 .order -0.013317 -0.015352 -0.011281 step: 0.8593(harm= 0.8593) dis= 0.01346 next Energy= -688.741262 (dE=-0.289E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676765428532E+03 -0.18931E-01 -0.76503E+00 4224 0.530E+00 0.168E+00 DAV: 2 -0.676768534327E+03 -0.31058E-02 -0.17775E-01 5280 0.819E-01 0.663E-01 DAV: 3 -0.676764781831E+03 0.37525E-02 -0.11482E-02 5344 0.226E-01 0.344E-01 DAV: 4 -0.676763843196E+03 0.93863E-03 -0.44189E-03 5056 0.143E-01 33 F= -.68873506E+03 E0= -.68873506E+03 d E =-.227421E-01 curvature: -1.21 expect dE=-0.133E+00 dE for cont linesearch -0.150E-02 ZBRENT: interpolating opt : 0.7098 next Energy= -688.736204 (dE=-0.239E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676762869011E+03 0.19128E-02 -0.43095E-01 4416 0.126E+00 0.351E-01 DAV: 2 -0.676763120767E+03 -0.25176E-03 -0.10045E-02 5248 0.190E-01 0.147E-01 DAV: 3 -0.676762900822E+03 0.21994E-03 -0.46046E-04 2976 0.494E-02 34 F= -.68873598E+03 E0= -.68873598E+03 d E =-.236626E-01 curvature: -0.92 expect dE=-0.692E-01 dE for cont linesearch -0.296E-04 trial: gam= 0.94718 g(F)= 0.742E-01 g(S)= 0.101E-02 ort =-0.247E-02 (trialstep = 0.255E+00) search vector abs. value= 0.240E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780869340E+03 -0.17749E-01 -0.11677E+00 4288 0.207E+00 0.560E-01 DAV: 2 -0.676781900743E+03 -0.10314E-02 -0.26675E-02 5376 0.315E-01 0.301E-01 DAV: 3 -0.676781370914E+03 0.52983E-03 -0.13583E-03 3648 0.871E-02 35 F= -.68875098E+03 E0= -.68875098E+03 d E =-.149996E-01 trial-energy change: -0.015000 1 .order -0.015009 -0.018595 -0.011424 step: 0.6620(harm= 0.6620) dis= 0.01392 next Energy= -688.760086 (dE=-0.241E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676793191006E+03 -0.11290E-01 -0.29077E+00 4224 0.326E+00 0.911E-01 DAV: 2 -0.676795099489E+03 -0.19085E-02 -0.64357E-02 5376 0.492E-01 0.487E-01 DAV: 3 -0.676793737133E+03 0.13624E-02 -0.40906E-03 5152 0.143E-01 0.246E-01 DAV: 4 -0.676793416155E+03 0.32098E-03 -0.11449E-03 3264 0.809E-02 36 F= -.68875744E+03 E0= -.68875744E+03 d E =-.214650E-01 curvature: -1.09 expect dE=-0.756E-01 dE for cont linesearch -0.527E-03 trial: gam= 1.09155 g(F)= 0.671E-01 g(S)= 0.216E-02 ort =-0.108E-01 (trialstep = 0.244E+00) search vector abs. value= 0.332E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676803180187E+03 -0.94431E-02 -0.17248E+00 4288 0.239E+00 0.550E-01 DAV: 2 -0.676805402020E+03 -0.22218E-02 -0.36807E-02 5344 0.353E-01 0.293E-01 DAV: 3 -0.676804712176E+03 0.68984E-03 -0.10998E-03 3552 0.853E-02 37 F= -.68876888E+03 E0= -.68876888E+03 d E =-.114426E-01 trial-energy change: -0.011443 1 .order -0.011780 -0.014011 -0.009549 step: 0.7649(harm= 0.7649) dis= 0.01805 next Energy= -688.779439 (dE=-0.220E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676804355046E+03 0.10470E-02 -0.78191E+00 4224 0.508E+00 0.118E+00 DAV: 2 -0.676813767479E+03 -0.94124E-02 -0.16133E-01 5344 0.740E-01 0.637E-01 DAV: 3 -0.676810585429E+03 0.31821E-02 -0.55126E-03 5376 0.182E-01 0.329E-01 DAV: 4 -0.676809876354E+03 0.70907E-03 -0.32636E-03 4992 0.119E-01 38 F= -.68877430E+03 E0= -.68877430E+03 d E =-.168593E-01 curvature: -2.21 expect dE=-0.329E+00 dE for cont linesearch -0.231E-02 ZBRENT: interpolating opt : 0.5969 next Energy= -688.775865 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676810360206E+03 0.22522E-03 -0.80851E-01 4320 0.164E+00 0.372E-01 DAV: 2 -0.676811330280E+03 -0.97007E-03 -0.16733E-02 5280 0.239E-01 0.199E-01 DAV: 3 -0.676810978543E+03 0.35174E-03 -0.51195E-04 3168 0.586E-02 39 F= -.68877533E+03 E0= -.68877533E+03 d E =-.178895E-01 curvature: -1.50 expect dE=-0.147E+00 dE for cont linesearch -0.275E-05 trial: gam= 1.06894 g(F)= 0.964E-01 g(S)= 0.216E-02 ort =-0.781E-03 (trialstep = 0.219E+00) search vector abs. value= 0.476E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676825310689E+03 -0.13980E-01 -0.20319E+00 4224 0.263E+00 0.528E-01 DAV: 2 -0.676828099411E+03 -0.27887E-02 -0.43163E-02 5280 0.378E-01 0.271E-01 DAV: 3 -0.676827396501E+03 0.70291E-03 -0.11622E-03 3424 0.854E-02 40 F= -.68879397E+03 E0= -.68879397E+03 d E =-.186399E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.018640 1 .order -0.018884 -0.021403 -0.016364 step: 0.8762(harm= 0.9304) dis= 0.02512 next Energy= -688.820785 (dE=-0.455E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676822585017E+03 0.55144E-02 -0.17933E+01 4224 0.783E+00 0.160E+00 DAV: 2 -0.676844668103E+03 -0.22083E-01 -0.36560E-01 5248 0.111E+00 0.808E-01 DAV: 3 -0.676838684589E+03 0.59835E-02 -0.11981E-02 5344 0.256E-01 0.425E-01 DAV: 4 -0.676837073313E+03 0.16113E-02 -0.68603E-03 5184 0.171E-01 0.119E-01 DAV: 5 -0.676837032124E+03 0.41189E-04 -0.83948E-04 3552 0.730E-02 41 F= -.68881024E+03 E0= -.68881024E+03 d E =-.349117E-01 curvature: -2.25 expect dE=-0.216E+00 dE for cont linesearch -0.191E-02 ZBRENT: interpolating opt : 0.7371 next Energy= -688.811638 (dE=-0.363E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839232285E+03 -0.21590E-02 -0.80561E-01 4224 0.166E+00 0.328E-01 DAV: 2 -0.676840164283E+03 -0.93200E-03 -0.16488E-02 5184 0.237E-01 0.177E-01 DAV: 3 -0.676839872694E+03 0.29159E-03 -0.52942E-04 3072 0.558E-02 42 F= -.68881168E+03 E0= -.68881168E+03 d E =-.363530E-01 curvature: -1.65 expect dE=-0.100E+00 dE for cont linesearch -0.487E-04 trial: gam= 0.83398 g(F)= 0.603E-01 g(S)= 0.448E-03 ort =-0.375E-02 (trialstep = 0.323E+00) search vector abs. value= 0.386E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676848655557E+03 -0.84913E-02 -0.27820E+00 4224 0.318E+00 0.790E-01 DAV: 2 -0.676852753214E+03 -0.40977E-02 -0.60815E-02 5248 0.461E-01 0.399E-01 DAV: 3 -0.676851825885E+03 0.92733E-03 -0.19669E-03 4032 0.106E-01 43 F= -.68882478E+03 E0= -.68882478E+03 d E =-.130930E-01 trial-energy change: -0.013093 1 .order -0.013103 -0.018578 -0.007629 step: 0.5475(harm= 0.5475) dis= 0.01384 next Energy= -688.827445 (dE=-0.158E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676851446440E+03 0.13068E-02 -0.13021E+00 4416 0.217E+00 0.583E-01 DAV: 2 -0.676852937133E+03 -0.14907E-02 -0.26267E-02 5312 0.306E-01 0.302E-01 DAV: 3 -0.676852504177E+03 0.43296E-03 -0.99731E-04 3296 0.757E-02 44 F= -.68882625E+03 E0= -.68882625E+03 d E =-.145656E-01 curvature: -1.83 expect dE=-0.101E+00 dE for cont linesearch -0.531E-04 trial: gam= 0.96063 g(F)= 0.523E-01 g(S)= 0.262E-02 ort =-0.334E-02 (trialstep = 0.351E+00) search vector abs. value= 0.404E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676855850480E+03 -0.29133E-02 -0.35863E+00 4224 0.347E+00 0.617E-01 DAV: 2 -0.676860062961E+03 -0.42125E-02 -0.72753E-02 5184 0.492E-01 0.347E-01 DAV: 3 -0.676858654257E+03 0.14087E-02 -0.27538E-03 4704 0.125E-01 0.174E-01 DAV: 4 -0.676858348860E+03 0.30540E-03 -0.12760E-03 3584 0.779E-02 45 F= -.68883824E+03 E0= -.68883824E+03 d E =-.119944E-01 trial-energy change: -0.011994 1 .order -0.012336 -0.018122 -0.006550 step: 0.5491(harm= 0.5491) dis= 0.01432 next Energy= -688.840439 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676856379593E+03 0.22747E-02 -0.11602E+00 4416 0.197E+00 0.351E-01 DAV: 2 -0.676857820977E+03 -0.14414E-02 -0.24212E-02 5184 0.284E-01 0.197E-01 DAV: 3 -0.676857358626E+03 0.46235E-03 -0.89000E-04 3296 0.749E-02 46 F= -.68884074E+03 E0= -.68884074E+03 d E =-.144884E-01 curvature: -2.15 expect dE=-0.121E+00 dE for cont linesearch -0.262E-03 trial: gam= 0.70175 g(F)= 0.552E-01 g(S)= 0.114E-02 ort = 0.702E-02 (trialstep = 0.390E+00) search vector abs. value= 0.265E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676860330054E+03 -0.25091E-02 -0.36681E+00 4224 0.361E+00 0.854E-01 DAV: 2 -0.676864397335E+03 -0.40673E-02 -0.79219E-02 5184 0.524E-01 0.457E-01 DAV: 3 -0.676863104260E+03 0.12931E-02 -0.33060E-03 5152 0.124E-01 0.255E-01 DAV: 4 -0.676862722521E+03 0.38174E-03 -0.14108E-03 3648 0.872E-02 47 F= -.68885648E+03 E0= -.68885648E+03 d E =-.157424E-01 trial-energy change: -0.015742 1 .order -0.015857 -0.023923 -0.007790 step: 0.5788(harm= 0.5788) dis= 0.01132 next Energy= -688.858475 (dE=-0.177E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676859532392E+03 0.35719E-02 -0.86237E-01 4480 0.175E+00 0.427E-01 DAV: 2 -0.676860529920E+03 -0.99753E-03 -0.19105E-02 5248 0.259E-01 0.226E-01 DAV: 3 -0.676860242872E+03 0.28705E-03 -0.73667E-04 3264 0.615E-02 48 F= -.68885901E+03 E0= -.68885901E+03 d E =-.182759E-01 curvature: -1.25 expect dE=-0.481E-01 dE for cont linesearch -0.229E-03 trial: gam= 0.72994 g(F)= 0.380E-01 g(S)= 0.480E-03 ort = 0.696E-02 (trialstep = 0.428E+00) search vector abs. value= 0.190E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676864168599E+03 -0.36387E-02 -0.26817E+00 4224 0.311E+00 0.650E-01 DAV: 2 -0.676867611624E+03 -0.34430E-02 -0.60714E-02 5280 0.465E-01 0.312E-01 DAV: 3 -0.676866790751E+03 0.82087E-03 -0.26244E-03 4768 0.109E-01 49 F= -.68887016E+03 E0= -.68887016E+03 d E =-.111445E-01 trial-energy change: -0.011145 1 .order -0.011594 -0.018625 -0.004564 step: 0.5669(harm= 0.5669) dis= 0.00973 next Energy= -688.871349 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676865556204E+03 0.20554E-02 -0.27636E-01 4608 0.996E-01 0.243E-01 DAV: 2 -0.676865719140E+03 -0.16294E-03 -0.56349E-03 5152 0.148E-01 50 F= -.68887058E+03 E0= -.68887058E+03 d E =-.115646E-01 curvature: -1.24 expect dE=-0.491E-01 dE for cont linesearch -0.109E-05 trial: gam= 1.17134 g(F)= 0.396E-01 g(S)= 0.130E-03 ort = 0.409E-03 (trialstep = 0.287E+00) search vector abs. value= 0.301E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676869646275E+03 -0.40901E-02 -0.17732E+00 4224 0.254E+00 0.533E-01 DAV: 2 -0.676871850473E+03 -0.22042E-02 -0.38149E-02 5184 0.368E-01 0.278E-01 DAV: 3 -0.676871216077E+03 0.63440E-03 -0.13252E-03 3456 0.863E-02 51 F= -.68887962E+03 E0= -.68887962E+03 d E =-.904533E-02 trial-energy change: -0.009045 1 .order -0.009776 -0.011544 -0.008007 step: 0.9379(harm= 0.9379) dis= 0.02267 next Energy= -688.889416 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676860485994E+03 0.11364E-01 -0.90679E+00 4224 0.575E+00 0.117E+00 DAV: 2 -0.676872393989E+03 -0.11908E-01 -0.19522E-01 5184 0.834E-01 0.608E-01 DAV: 3 -0.676869735628E+03 0.26584E-02 -0.78311E-03 5312 0.194E-01 0.336E-01 DAV: 4 -0.676868998392E+03 0.73724E-03 -0.32452E-03 4480 0.132E-01 52 F= -.68888547E+03 E0= -.68888547E+03 d E =-.148888E-01 curvature: -3.52 expect dE=-0.333E+00 dE for cont linesearch -0.103E-02 ZBRENT: interpolating opt : 0.7737 next Energy= -688.886239 (dE=-0.157E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676870881688E+03 -0.11461E-02 -0.58108E-01 4384 0.146E+00 0.268E-01 DAV: 2 -0.676871697352E+03 -0.81566E-03 -0.12595E-02 5184 0.211E-01 0.150E-01 DAV: 3 -0.676871506343E+03 0.19101E-03 -0.37197E-04 2816 0.463E-02 53 F= -.68888594E+03 E0= -.68888594E+03 d E =-.153594E-01 curvature: -2.63 expect dE=-0.185E+00 dE for cont linesearch -0.545E-06 trial: gam= 1.45193 g(F)= 0.632E-01 g(S)= 0.729E-02 ort =-0.250E-03 (trialstep = 0.164E+00) search vector abs. value= 0.705E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676874788129E+03 -0.30908E-02 -0.15367E+00 4288 0.235E+00 0.409E-01 DAV: 2 -0.676877689629E+03 -0.29015E-02 -0.35711E-02 5280 0.349E-01 0.193E-01 DAV: 3 -0.676877332240E+03 0.35739E-03 -0.73942E-04 3200 0.658E-02 54 F= -.68889614E+03 E0= -.68889614E+03 d E =-.101986E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010199 1 .order -0.010346 -0.011532 -0.009159 step: 0.6575(harm= 0.7988) dis= 0.02624 next Energy= -688.913956 (dE=-0.280E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676856161968E+03 0.21528E-01 -0.13603E+01 4224 0.700E+00 0.126E+00 DAV: 2 -0.676879963762E+03 -0.23802E-01 -0.30344E-01 5344 0.102E+00 0.592E-01 DAV: 3 -0.676876986388E+03 0.29774E-02 -0.77564E-03 5248 0.196E-01 0.327E-01 DAV: 4 -0.676876240331E+03 0.74606E-03 -0.43775E-03 5184 0.146E-01 55 F= -.68890818E+03 E0= -.68890818E+03 d E =-.222396E-01 curvature: -3.81 expect dE=-0.380E+00 dE for cont linesearch -0.848E-03 trial: gam= 1.52610 g(F)= 0.966E-01 g(S)= 0.311E-02 ort =-0.125E-01 (trialstep = 0.109E+00) search vector abs. value= 0.170E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676880674061E+03 -0.36877E-02 -0.14837E+00 4416 0.228E+00 0.354E-01 DAV: 2 -0.676883439236E+03 -0.27652E-02 -0.34642E-02 5088 0.342E-01 0.187E-01 DAV: 3 -0.676883214312E+03 0.22492E-03 -0.74206E-04 3168 0.653E-02 56 F= -.68891755E+03 E0= -.68891755E+03 d E =-.936902E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009369 1 .order -0.008875 -0.008774 -0.008977 step: 0.4354(harm= 0.4354) dis= 0.02929 next Energy= -688.944894 (dE=-0.367E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676873235048E+03 0.10204E-01 -0.13164E+01 4224 0.681E+00 0.102E+00 DAV: 2 -0.676896549552E+03 -0.23315E-01 -0.29405E-01 5152 0.999E-01 0.554E-01 DAV: 3 -0.676894526159E+03 0.20234E-02 -0.71943E-03 5216 0.183E-01 0.328E-01 DAV: 4 -0.676893919412E+03 0.60675E-03 -0.44100E-03 5184 0.142E-01 57 F= -.68893544E+03 E0= -.68893544E+03 d E =-.272673E-01 curvature: -6.97 expect dE=-0.385E+00 dE for cont linesearch -0.146E-02 ZBRENT: extrapolating opt : 0.5323 next Energy= -688.936358 (dE=-0.282E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676892251034E+03 0.22751E-02 -0.11692E+00 4352 0.203E+00 0.327E-01 DAV: 2 -0.676894418419E+03 -0.21674E-02 -0.27434E-02 5120 0.305E-01 0.173E-01 DAV: 3 -0.676894233093E+03 0.18533E-03 -0.58677E-04 3104 0.601E-02 58 F= -.68893789E+03 E0= -.68893789E+03 d E =-.297127E-01 curvature: -4.37 expect dE=-0.263E+00 dE for cont linesearch -0.132E-02 ZBRENT: increasing intervall opt : 0.7260 next Energy= -688.943022 (dE=-0.348E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676883640485E+03 0.10778E-01 -0.46097E+00 4224 0.403E+00 0.613E-01 DAV: 2 -0.676891651129E+03 -0.80106E-02 -0.10220E-01 5184 0.591E-01 0.331E-01 DAV: 3 -0.676890944740E+03 0.70639E-03 -0.24904E-03 4288 0.110E-01 59 F= -.68893886E+03 E0= -.68893886E+03 d E =-.306800E-01 curvature: -17.00 expect dE=-0.163E+01 dE for cont linesearch -0.120E-03 trial: gam= 0.89775 g(F)= 0.883E-01 g(S)= 0.732E-02 ort =-0.347E-02 (trialstep = 0.232E+00) search vector abs. value= 0.146E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676901563867E+03 -0.99127E-02 -0.49383E+00 4224 0.420E+00 0.757E-01 DAV: 2 -0.676909347589E+03 -0.77837E-02 -0.11119E-01 5120 0.625E-01 0.418E-01 DAV: 3 -0.676908406530E+03 0.94106E-03 -0.34991E-03 5216 0.129E-01 60 F= -.68895393E+03 E0= -.68895393E+03 d E =-.150686E-01 trial-energy change: -0.015069 1 .order -0.015862 -0.021492 -0.010231 step: 0.4433(harm= 0.4433) dis= 0.03016 next Energy= -688.959367 (dE=-0.205E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676909278356E+03 0.69233E-04 -0.40658E+00 4224 0.381E+00 0.699E-01 DAV: 2 -0.676915451585E+03 -0.61732E-02 -0.90532E-02 5152 0.568E-01 0.386E-01 DAV: 3 -0.676914669462E+03 0.78212E-03 -0.30657E-03 4960 0.121E-01 61 F= -.68895802E+03 E0= -.68895802E+03 d E =-.191641E-01 curvature: -3.50 expect dE=-0.169E+00 dE for cont linesearch -0.690E-05 trial: gam= 0.38191 g(F)= 0.470E-01 g(S)= 0.114E-02 ort = 0.170E-02 (trialstep = 0.274E+00) search vector abs. value= 0.263E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676923141906E+03 -0.76903E-02 -0.13307E+00 4288 0.215E+00 0.508E-01 DAV: 2 -0.676925248407E+03 -0.21065E-02 -0.32816E-02 5344 0.339E-01 0.218E-01 DAV: 3 -0.676924915590E+03 0.33282E-03 -0.12497E-03 3680 0.805E-02 62 F= -.68896762E+03 E0= -.68896762E+03 d E =-.960281E-02 trial-energy change: -0.009603 1 .order -0.009942 -0.013387 -0.006497 step: 0.5333(harm= 0.5333) dis= 0.01681 next Energy= -688.971026 (dE=-0.130E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676926613861E+03 -0.13655E-02 -0.11852E+00 4224 0.203E+00 0.472E-01 DAV: 2 -0.676928506457E+03 -0.18926E-02 -0.29232E-02 5344 0.320E-01 0.207E-01 DAV: 3 -0.676928173047E+03 0.33341E-03 -0.98602E-04 3360 0.745E-02 63 F= -.68897027E+03 E0= -.68897027E+03 d E =-.122451E-01 curvature: -1.44 expect dE=-0.723E-01 dE for cont linesearch -0.104E-05 trial: gam= 1.07715 g(F)= 0.482E-01 g(S)= 0.212E-02 ort =-0.436E-03 (trialstep = 0.242E+00) search vector abs. value= 0.354E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676936197936E+03 -0.76915E-02 -0.15622E+00 4224 0.226E+00 0.441E-01 DAV: 2 -0.676938754084E+03 -0.25561E-02 -0.35869E-02 5152 0.343E-01 0.219E-01 DAV: 3 -0.676938466241E+03 0.28784E-03 -0.84979E-04 3392 0.679E-02 64 F= -.68898064E+03 E0= -.68898064E+03 d E =-.103785E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010379 1 .order -0.010680 -0.012061 -0.009298 step: 0.9680(harm= 1.0562) dis= 0.03670 next Energy= -688.996587 (dE=-0.263E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676930848441E+03 0.79056E-02 -0.14109E+01 4224 0.680E+00 0.131E+00 DAV: 2 -0.676954180611E+03 -0.23332E-01 -0.32209E-01 5152 0.103E+00 0.647E-01 DAV: 3 -0.676951569272E+03 0.26113E-02 -0.85232E-03 5376 0.203E-01 0.369E-01 DAV: 4 -0.676950854757E+03 0.71451E-03 -0.44768E-03 5184 0.142E-01 65 F= -.68899322E+03 E0= -.68899322E+03 d E =-.229570E-01 curvature: -3.71 expect dE=-0.221E+00 dE for cont linesearch -0.544E-03 trial: gam= 1.16900 g(F)= 0.579E-01 g(S)= 0.177E-02 ort =-0.721E-02 (trialstep = 0.260E+00) search vector abs. value= 0.527E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676962906637E+03 -0.11337E-01 -0.24525E+00 4224 0.285E+00 0.704E-01 DAV: 2 -0.676966611973E+03 -0.37053E-02 -0.58356E-02 5152 0.439E-01 0.307E-01 DAV: 3 -0.676965960567E+03 0.65141E-03 -0.13833E-03 3712 0.953E-02 66 F= -.68900428E+03 E0= -.68900428E+03 d E =-.110543E-01 trial-energy change: -0.011054 1 .order -0.010744 -0.013326 -0.008162 step: 0.6718(harm= 0.6718) dis= 0.02978 next Energy= -689.010417 (dE=-0.172E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676967137634E+03 -0.52566E-03 -0.60454E+00 4224 0.448E+00 0.107E+00 DAV: 2 -0.676975986780E+03 -0.88491E-02 -0.14022E-01 5152 0.683E-01 0.496E-01 DAV: 3 -0.676974360572E+03 0.16262E-02 -0.38293E-03 5344 0.147E-01 0.279E-01 DAV: 4 -0.676973899965E+03 0.46061E-03 -0.20870E-03 4416 0.106E-01 67 F= -.68900579E+03 E0= -.68900579E+03 d E =-.125663E-01 curvature: -3.46 expect dE=-0.327E+00 dE for cont linesearch -0.335E-02 ZBRENT: interpolating opt : 0.4995 next Energy= -689.007734 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676971603212E+03 0.27574E-02 -0.10681E+00 4224 0.189E+00 0.438E-01 DAV: 2 -0.676973221622E+03 -0.16184E-02 -0.25401E-02 5152 0.290E-01 0.197E-01 DAV: 3 -0.676972901681E+03 0.31994E-03 -0.54186E-04 3200 0.592E-02 68 F= -.68900749E+03 E0= -.68900749E+03 d E =-.142632E-01 curvature: -2.01 expect dE=-0.110E+00 dE for cont linesearch -0.277E-04 trial: gam= 0.87316 g(F)= 0.512E-01 g(S)= 0.330E-02 ort =-0.269E-02 (trialstep = 0.308E+00) search vector abs. value= 0.451E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676981682023E+03 -0.84604E-02 -0.33266E+00 4224 0.333E+00 0.685E-01 DAV: 2 -0.676988318448E+03 -0.66364E-02 -0.78645E-02 5184 0.504E-01 0.326E-01 DAV: 3 -0.676987703045E+03 0.61540E-03 -0.12973E-03 3616 0.923E-02 69 F= -.68902115E+03 E0= -.68902115E+03 d E =-.136636E-01 trial-energy change: -0.013664 1 .order -0.013884 -0.016084 -0.011684 step: 1.1266(harm= 1.1266) dis= 0.04147 next Energy= -689.036886 (dE=-0.294E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676962289620E+03 0.26029E-01 -0.23079E+01 4224 0.878E+00 0.186E+00 DAV: 2 -0.677005643373E+03 -0.43354E-01 -0.52420E-01 5184 0.131E+00 0.884E-01 DAV: 3 -0.677002050061E+03 0.35933E-02 -0.10559E-02 5536 0.240E-01 0.504E-01 DAV: 4 -0.677001544262E+03 0.50580E-03 -0.87023E-03 5152 0.192E-01 70 F= -.68903184E+03 E0= -.68903184E+03 d E =-.243566E-01 curvature: -4.87 expect dE=-0.710E+00 dE for cont linesearch -0.525E-02 ZBRENT: interpolating opt : 0.8256 next Energy= -689.035163 (dE=-0.277E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676995566448E+03 0.64836E-02 -0.31030E+00 4224 0.322E+00 0.653E-01 DAV: 2 -0.677001308946E+03 -0.57425E-02 -0.70140E-02 5184 0.478E-01 0.313E-01 DAV: 3 -0.677000738933E+03 0.57001E-03 -0.11941E-03 3616 0.831E-02 71 F= -.68903222E+03 E0= -.68903222E+03 d E =-.247320E-01 curvature: -3.08 expect dE=-0.239E+00 dE for cont linesearch -0.164E-03 trial: gam= 1.31833 g(F)= 0.736E-01 g(S)= 0.391E-02 ort = 0.490E-02 (trialstep = 0.212E+00) search vector abs. value= 0.875E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677004768305E+03 -0.34594E-02 -0.31337E+00 4224 0.319E+00 0.595E-01 DAV: 2 -0.677011369759E+03 -0.66015E-02 -0.76245E-02 5024 0.492E-01 0.285E-01 DAV: 3 -0.677010730768E+03 0.63899E-03 -0.12770E-03 3808 0.895E-02 72 F= -.68904710E+03 E0= -.68904710E+03 d E =-.148802E-01 trial-energy change: -0.014880 1 .order -0.015120 -0.017831 -0.012410 step: 0.6986(harm= 0.6986) dis= 0.03251 next Energy= -689.061543 (dE=-0.293E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676981775330E+03 0.29594E-01 -0.15981E+01 4224 0.720E+00 0.140E+00 DAV: 2 -0.677012250659E+03 -0.30475E-01 -0.36670E-01 5024 0.109E+00 0.640E-01 DAV: 3 -0.677009628565E+03 0.26221E-02 -0.78022E-03 5536 0.201E-01 0.364E-01 DAV: 4 -0.677008971564E+03 0.65700E-03 -0.61758E-03 5184 0.161E-01 73 F= -.68905646E+03 E0= -.68905646E+03 d E =-.242462E-01 curvature: -3.64 expect dE=-0.347E+00 dE for cont linesearch -0.292E-02 ZBRENT: interpolating opt : 0.5469 next Energy= -689.058473 (dE=-0.263E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677010397277E+03 -0.76871E-03 -0.15545E+00 4288 0.225E+00 0.402E-01 DAV: 2 -0.677013395982E+03 -0.29987E-02 -0.35158E-02 4992 0.335E-01 0.192E-01 DAV: 3 -0.677013124451E+03 0.27153E-03 -0.61272E-04 3328 0.559E-02 74 F= -.68905716E+03 E0= -.68905716E+03 d E =-.249390E-01 curvature: -2.50 expect dE=-0.126E+00 dE for cont linesearch -0.462E-04 trial: gam= 0.83512 g(F)= 0.494E-01 g(S)= 0.979E-03 ort = 0.402E-02 (trialstep = 0.279E+00) search vector abs. value= 0.667E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677011334349E+03 0.20616E-02 -0.37726E+00 4288 0.358E+00 0.709E-01 DAV: 2 -0.677018897400E+03 -0.75631E-02 -0.87126E-02 5024 0.536E-01 0.371E-01 DAV: 3 -0.677018188989E+03 0.70841E-03 -0.16442E-03 4096 0.101E-01 75 F= -.68906941E+03 E0= -.68906941E+03 d E =-.122505E-01 trial-energy change: -0.012250 1 .order -0.012309 -0.014999 -0.009620 step: 0.7787(harm= 0.7787) dis= 0.02961 next Energy= -689.078069 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676991535594E+03 0.27362E-01 -0.11788E+01 4224 0.632E+00 0.132E+00 DAV: 2 -0.677013588898E+03 -0.22053E-01 -0.25917E-01 5120 0.927E-01 0.686E-01 DAV: 3 -0.677011768272E+03 0.18206E-02 -0.55443E-03 5536 0.173E-01 0.395E-01 DAV: 4 -0.677011523730E+03 0.24454E-03 -0.43580E-03 5152 0.138E-01 76 F= -.68907562E+03 E0= -.68907562E+03 d E =-.184673E-01 curvature: -4.84 expect dE=-0.407E+00 dE for cont linesearch -0.234E-02 ZBRENT: interpolating opt : 0.6076 next Energy= -689.077161 (dE=-0.200E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677013793449E+03 -0.20252E-02 -0.13773E+00 4384 0.216E+00 0.420E-01 DAV: 2 -0.677016335506E+03 -0.25421E-02 -0.29860E-02 5056 0.316E-01 0.226E-01 DAV: 3 -0.677016083186E+03 0.25232E-03 -0.58311E-04 3616 0.569E-02 77 F= -.68907577E+03 E0= -.68907577E+03 d E =-.186092E-01 curvature: -3.18 expect dE=-0.154E+00 dE for cont linesearch -0.123E-03 trial: gam= 0.92063 g(F)= 0.472E-01 g(S)= 0.138E-02 ort = 0.507E-02 (trialstep = 0.345E+00) search vector abs. value= 0.623E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677014936386E+03 0.13991E-02 -0.52784E+00 4224 0.419E+00 0.675E-01 DAV: 2 -0.677024876662E+03 -0.99403E-02 -0.11672E-01 5024 0.622E-01 0.352E-01 DAV: 3 -0.677024035889E+03 0.84077E-03 -0.23380E-03 4704 0.115E-01 78 F= -.68909070E+03 E0= -.68909070E+03 d E =-.149365E-01 trial-energy change: -0.014936 1 .order -0.014806 -0.018356 -0.011257 step: 0.8919(harm= 0.8919) dis= 0.03353 next Energy= -689.099498 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677000215187E+03 0.24661E-01 -0.13013E+01 4224 0.658E+00 0.109E+00 DAV: 2 -0.677023071727E+03 -0.22857E-01 -0.27466E-01 5056 0.957E-01 0.571E-01 DAV: 3 -0.677021199972E+03 0.18718E-02 -0.60518E-03 5504 0.179E-01 0.331E-01 DAV: 4 -0.677020733357E+03 0.46662E-03 -0.35613E-03 4992 0.123E-01 79 F= -.68909856E+03 E0= -.68909856E+03 d E =-.227915E-01 curvature: -5.23 expect dE=-0.496E+00 dE for cont linesearch -0.737E-03 ZBRENT: interpolating opt : 0.7698 next Energy= -689.099131 (dE=-0.234E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677022053007E+03 -0.85303E-03 -0.64955E-01 4416 0.148E+00 0.217E-01 DAV: 2 -0.677023237005E+03 -0.11840E-02 -0.13901E-02 5024 0.215E-01 0.122E-01 DAV: 3 -0.677023120912E+03 0.11609E-03 -0.23132E-04 2688 0.374E-02 80 F= -.68909845E+03 E0= -.68909845E+03 d E =-.226806E-01 curvature: -4.06 expect dE=-0.287E+00 dE for cont linesearch -0.125E-03 trial: gam= 1.48662 g(F)= 0.697E-01 g(S)= 0.866E-03 ort = 0.438E-02 (trialstep = 0.183E+00) search vector abs. value= 0.146E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677021318946E+03 0.19181E-02 -0.38298E+00 4224 0.359E+00 0.553E-01 DAV: 2 -0.677028437989E+03 -0.71190E-02 -0.83130E-02 4992 0.524E-01 0.307E-01 DAV: 3 -0.677027848991E+03 0.58900E-03 -0.14144E-03 3968 0.892E-02 81 F= -.68911111E+03 E0= -.68911111E+03 d E =-.126648E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012665 1 .order -0.012758 -0.014142 -0.011373 step: 0.7336(harm= 0.9368) dis= 0.04062 next Energy= -689.134564 (dE=-0.361E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676965932513E+03 0.62505E-01 -0.33937E+01 4224 0.107E+01 0.169E+00 DAV: 2 -0.677025944323E+03 -0.60012E-01 -0.71378E-01 4992 0.154E+00 0.939E-01 DAV: 3 -0.677021217716E+03 0.47266E-02 -0.13763E-02 5568 0.264E-01 0.564E-01 DAV: 4 -0.677019773879E+03 0.14438E-02 -0.10157E-02 5152 0.209E-01 0.125E-01 DAV: 5 -0.677019830201E+03 -0.56323E-04 -0.16717E-03 4352 0.864E-02 82 F= -.68912713E+03 E0= -.68912713E+03 d E =-.286846E-01 curvature: -8.23 expect dE=-0.632E+00 dE for cont linesearch -0.370E-04 trial: gam= 1.15969 g(F)= 0.740E-01 g(S)= 0.277E-02 ort =-0.256E-02 (trialstep = 0.211E+00) search vector abs. value= 0.204E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677009589690E+03 0.10184E-01 -0.64620E+00 4224 0.466E+00 0.715E-01 DAV: 2 -0.677021074458E+03 -0.11485E-01 -0.13722E-01 4992 0.668E-01 0.359E-01 DAV: 3 -0.677020141719E+03 0.93274E-03 -0.28302E-03 5568 0.122E-01 83 F= -.68914103E+03 E0= -.68914103E+03 d E =-.139015E-01 trial-energy change: -0.013901 1 .order -0.013343 -0.015550 -0.011136 step: 0.7420(harm= 0.7420) dis= 0.04896 next Energy= -689.154524 (dE=-0.274E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676938303066E+03 0.82771E-01 -0.40846E+01 4224 0.117E+01 0.181E+00 DAV: 2 -0.677006798966E+03 -0.68496E-01 -0.84538E-01 4992 0.166E+00 0.932E-01 DAV: 3 -0.677000467135E+03 0.63318E-02 -0.17763E-02 5568 0.307E-01 0.530E-01 DAV: 4 -0.676998884570E+03 0.15826E-02 -0.10636E-02 5184 0.219E-01 0.149E-01 DAV: 5 -0.676998913712E+03 -0.29142E-04 -0.18130E-03 4704 0.989E-02 84 F= -.68915408E+03 E0= -.68915408E+03 d E =-.269482E-01 curvature: -10.23 expect dE=-0.110E+01 dE for cont linesearch -0.605E-04 trial: gam= 1.29252 g(F)= 0.105E+00 g(S)= 0.261E-02 ort =-0.347E-02 (trialstep = 0.184E+00) search vector abs. value= 0.350E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676989613905E+03 0.92707E-02 -0.85451E+00 4224 0.537E+00 0.820E-01 DAV: 2 -0.677004930774E+03 -0.15317E-01 -0.18156E-01 4960 0.769E-01 0.448E-01 DAV: 3 -0.677003724583E+03 0.12062E-02 -0.34903E-03 5568 0.137E-01 0.260E-01 DAV: 4 -0.677003431352E+03 0.29323E-03 -0.27748E-03 4768 0.110E-01 85 F= -.68917024E+03 E0= -.68917024E+03 d E =-.161635E-01 trial-energy change: -0.016164 1 .order -0.014758 -0.018934 -0.010581 step: 0.4179(harm= 0.4179) dis= 0.03702 next Energy= -689.175539 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676979485553E+03 0.24239E-01 -0.13736E+01 4224 0.681E+00 0.105E+00 DAV: 2 -0.677003909817E+03 -0.24424E-01 -0.29298E-01 4992 0.978E-01 0.575E-01 DAV: 3 -0.677001881917E+03 0.20279E-02 -0.57157E-03 5568 0.178E-01 0.335E-01 DAV: 4 -0.677001415502E+03 0.46642E-03 -0.48353E-03 5184 0.145E-01 86 F= -.68918277E+03 E0= -.68918277E+03 d E =-.286901E-01 curvature: -7.12 expect dE=-0.330E+00 dE for cont linesearch -0.302E-03 ZBRENT: extrapolating opt : 0.4808 next Energy= -689.183153 (dE=-0.291E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676997599461E+03 0.42825E-02 -0.10088E+00 4416 0.184E+00 0.301E-01 DAV: 2 -0.676999478722E+03 -0.18793E-02 -0.22490E-02 4992 0.271E-01 0.164E-01 DAV: 3 -0.676999318773E+03 0.15995E-03 -0.41719E-04 3072 0.543E-02 87 F= -.68918454E+03 E0= -.68918454E+03 d E =-.304629E-01 curvature: -9.04 expect dE=-0.432E+00 dE for cont linesearch -0.181E-02 ZBRENT: increasing intervall opt : 0.6066 next Energy= -689.189675 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676987065046E+03 0.12414E-01 -0.39356E+00 4224 0.365E+00 0.563E-01 DAV: 2 -0.676993765611E+03 -0.67006E-02 -0.81500E-02 4992 0.518E-01 0.311E-01 DAV: 3 -0.676993210820E+03 0.55479E-03 -0.15335E-03 4160 0.926E-02 88 F= -.68918610E+03 E0= -.68918610E+03 d E =-.320243E-01 curvature: -25.60 expect dE=-0.154E+01 dE for cont linesearch -0.278E-03 trial: gam= 0.39046 g(F)= 0.593E-01 g(S)= 0.818E-03 ort = 0.617E-02 (trialstep = 0.269E+00) search vector abs. value= 0.599E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676993756867E+03 0.87440E-05 -0.38175E+00 4224 0.364E+00 0.699E-01 DAV: 2 -0.677000224559E+03 -0.64677E-02 -0.82402E-02 5152 0.527E-01 0.329E-01 DAV: 3 -0.676999580685E+03 0.64387E-03 -0.18841E-03 4416 0.101E-01 89 F= -.68919723E+03 E0= -.68919723E+03 d E =-.111303E-01 trial-energy change: -0.011130 1 .order -0.011885 -0.016800 -0.006970 step: 0.4594(harm= 0.4594) dis= 0.01714 next Energy= -689.200460 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676995011905E+03 0.52127E-02 -0.19020E+00 4288 0.257E+00 0.504E-01 DAV: 2 -0.676998085473E+03 -0.30736E-02 -0.39970E-02 5248 0.369E-01 0.245E-01 DAV: 3 -0.676997766078E+03 0.31940E-03 -0.93834E-04 3520 0.719E-02 90 F= -.68919874E+03 E0= -.68919874E+03 d E =-.126389E-01 curvature: -2.20 expect dE=-0.886E-01 dE for cont linesearch -0.146E-04 trial: gam= 0.73863 g(F)= 0.387E-01 g(S)= 0.161E-02 ort =-0.199E-02 (trialstep = 0.307E+00) search vector abs. value= 0.364E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677000149114E+03 -0.20636E-02 -0.27752E+00 4288 0.314E+00 0.539E-01 DAV: 2 -0.677004256295E+03 -0.41072E-02 -0.57083E-02 5024 0.441E-01 0.306E-01 DAV: 3 -0.677003707136E+03 0.54916E-03 -0.13840E-03 3744 0.903E-02 91 F= -.68920801E+03 E0= -.68920801E+03 d E =-.926351E-02 trial-energy change: -0.009264 1 .order -0.009935 -0.011912 -0.007958 step: 0.9246(harm= 0.9246) dis= 0.02789 next Energy= -689.216686 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676988366710E+03 0.15890E-01 -0.11290E+01 4224 0.633E+00 0.106E+00 DAV: 2 -0.677005412017E+03 -0.17045E-01 -0.23470E-01 5024 0.893E-01 0.614E-01 DAV: 3 -0.677003183273E+03 0.22287E-02 -0.60297E-03 5536 0.179E-01 0.357E-01 DAV: 4 -0.677002607675E+03 0.57560E-03 -0.48724E-03 5184 0.145E-01 92 F= -.68921346E+03 E0= -.68921346E+03 d E =-.147184E-01 curvature: -4.33 expect dE=-0.282E+00 dE for cont linesearch -0.178E-02 ZBRENT: interpolating opt : 0.7268 next Energy= -689.214669 (dE=-0.159E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677003383760E+03 -0.20049E-03 -0.11544E+00 4352 0.203E+00 0.312E-01 DAV: 2 -0.677005077542E+03 -0.16938E-02 -0.22851E-02 5056 0.279E-01 0.192E-01 DAV: 3 -0.677004818566E+03 0.25898E-03 -0.48775E-04 3264 0.522E-02 93 F= -.68921359E+03 E0= -.68921359E+03 d E =-.148513E-01 curvature: -2.95 expect dE=-0.124E+00 dE for cont linesearch -0.376E-04 trial: gam= 0.79035 g(F)= 0.405E-01 g(S)= 0.170E-02 ort = 0.216E-02 (trialstep = 0.391E+00) search vector abs. value= 0.273E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677013267289E+03 -0.81897E-02 -0.34222E+00 4352 0.352E+00 0.662E-01 DAV: 2 -0.677018612940E+03 -0.53457E-02 -0.74110E-02 5088 0.504E-01 0.354E-01 DAV: 3 -0.677017603382E+03 0.10096E-02 -0.21994E-03 4544 0.118E-01 0.193E-01 DAV: 4 -0.677017331562E+03 0.27182E-03 -0.10848E-03 3424 0.752E-02 94 F= -.68922684E+03 E0= -.68922684E+03 d E =-.132437E-01 trial-energy change: -0.013244 1 .order -0.012782 -0.017146 -0.008417 step: 0.7679(harm= 0.7679) dis= 0.02006 next Energy= -689.230435 (dE=-0.168E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677017644879E+03 -0.41497E-04 -0.31570E+00 4352 0.337E+00 0.645E-01 DAV: 2 -0.677022439971E+03 -0.47951E-02 -0.67937E-02 5184 0.481E-01 0.345E-01 DAV: 3 -0.677021506346E+03 0.93363E-03 -0.19628E-03 4352 0.114E-01 95 F= -.68923169E+03 E0= -.68923169E+03 d E =-.180915E-01 curvature: -2.39 expect dE=-0.149E+00 dE for cont linesearch -0.755E-04 trial: gam= 1.56637 g(F)= 0.580E-01 g(S)= 0.441E-02 ort = 0.294E-02 (trialstep = 0.172E+00) search vector abs. value= 0.741E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677029208144E+03 -0.67682E-02 -0.18586E+00 4352 0.258E+00 0.514E-01 DAV: 2 -0.677031274316E+03 -0.20662E-02 -0.36212E-02 5088 0.353E-01 0.253E-01 DAV: 3 -0.677030651583E+03 0.62273E-03 -0.10012E-03 3584 0.815E-02 96 F= -.68924164E+03 E0= -.68924164E+03 d E =-.994884E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009949 1 .order -0.010732 -0.011498 -0.009966 step: 0.6868(harm= 1.2887) dis= 0.02893 next Energy= -689.274833 (dE=-0.431E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677032169530E+03 -0.89521E-03 -0.16878E+01 4224 0.778E+00 0.149E+00 DAV: 2 -0.677053059106E+03 -0.20890E-01 -0.33579E-01 4992 0.107E+00 0.727E-01 DAV: 3 -0.677047571482E+03 0.54876E-02 -0.98659E-03 5536 0.240E-01 0.388E-01 DAV: 4 -0.677046051547E+03 0.15199E-02 -0.55121E-03 5184 0.161E-01 0.107E-01 DAV: 5 -0.677046039249E+03 0.12298E-04 -0.66209E-04 3232 0.609E-02 97 F= -.68925935E+03 E0= -.68925935E+03 d E =-.276659E-01 curvature: -5.06 expect dE=-0.325E+00 dE for cont linesearch -0.159E-02 ZBRENT: extrapolating opt : 0.8705 next Energy= -689.260754 (dE=-0.291E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677045091096E+03 0.96045E-03 -0.21632E+00 4224 0.279E+00 0.539E-01 DAV: 2 -0.677047993915E+03 -0.29028E-02 -0.44211E-02 4992 0.386E-01 0.257E-01 DAV: 3 -0.677047306160E+03 0.68776E-03 -0.10685E-03 3776 0.852E-02 98 F= -.68926141E+03 E0= -.68926141E+03 d E =-.297268E-01 curvature: -4.46 expect dE=-0.393E+00 dE for cont linesearch -0.535E-03 trial: gam= 1.20774 g(F)= 0.879E-01 g(S)= 0.286E-03 ort = 0.942E-02 (trialstep = 0.194E+00) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677057184710E+03 -0.91908E-02 -0.38457E+00 4224 0.371E+00 0.597E-01 DAV: 2 -0.677061889773E+03 -0.47051E-02 -0.77721E-02 5056 0.519E-01 0.353E-01 DAV: 3 -0.677060873445E+03 0.10163E-02 -0.26567E-03 4832 0.121E-01 0.196E-01 DAV: 4 -0.677060573834E+03 0.29961E-03 -0.10802E-03 2912 0.757E-02 99 F= -.68927634E+03 E0= -.68927634E+03 d E =-.149232E-01 trial-energy change: -0.014923 1 .order -0.015331 -0.019273 -0.011388 step: 0.4734(harm= 0.4734) dis= 0.02431 next Energy= -689.284968 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677061009593E+03 -0.13615E-03 -0.81025E+00 4224 0.539E+00 0.856E-01 DAV: 2 -0.677071630947E+03 -0.10621E-01 -0.16737E-01 5056 0.762E-01 0.511E-01 DAV: 3 -0.677069580804E+03 0.20501E-02 -0.56303E-03 5344 0.174E-01 0.290E-01 DAV: 4 -0.677068934776E+03 0.64603E-03 -0.23180E-03 4192 0.106E-01 100 F= -.68928708E+03 E0= -.68928708E+03 d E =-.256627E-01 curvature: -2.83 expect dE=-0.953E-01 dE for cont linesearch -0.205E-03 ZBRENT: extrapolating opt : 0.5258 next Energy= -689.287319 (dE=-0.259E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677068764493E+03 0.81631E-03 -0.28574E-01 4480 0.101E+00 0.178E-01 DAV: 2 -0.677069134282E+03 -0.36979E-03 -0.61762E-03 5056 0.147E-01 101 F= -.68928772E+03 E0= -.68928772E+03 d E =-.263052E-01 curvature: -3.37 expect dE=-0.132E+00 dE for cont linesearch -0.224E-03 ZBRENT: increasing intervall opt : 0.6306 next Energy= -689.288614 (dE=-0.272E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677067227332E+03 0.15372E-02 -0.11312E+00 4224 0.201E+00 0.357E-01 DAV: 2 -0.677068458533E+03 -0.12312E-02 -0.22509E-02 5184 0.280E-01 0.218E-01 DAV: 3 -0.677068050672E+03 0.40786E-03 -0.73186E-04 3104 0.691E-02 102 F= -.68928752E+03 E0= -.68928752E+03 d E =-.261043E-01 curvature: -13.44 expect dE=-0.825E+00 dE for cont linesearch -0.590E-03 trial: gam= 0.93254 g(F)= 0.608E-01 g(S)= 0.560E-03 ort =-0.723E-02 (trialstep = 0.281E+00) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677071397627E+03 -0.29391E-02 -0.69007E+00 4224 0.501E+00 0.879E-01 DAV: 2 -0.677080646434E+03 -0.92488E-02 -0.14061E-01 5184 0.695E-01 0.500E-01 DAV: 3 -0.677078617138E+03 0.20293E-02 -0.41531E-03 5312 0.161E-01 0.275E-01 DAV: 4 -0.677078103260E+03 0.51388E-03 -0.22888E-03 4064 0.105E-01 103 F= -.68929884E+03 E0= -.68929884E+03 d E =-.113187E-01 trial-energy change: -0.011319 1 .order -0.010878 -0.015355 -0.006401 step: 0.4819(harm= 0.4819) dis= 0.02417 next Energy= -689.300683 (dE=-0.132E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677077634339E+03 0.98280E-03 -0.35574E+00 4224 0.360E+00 0.634E-01 DAV: 2 -0.677082626943E+03 -0.49926E-02 -0.74446E-02 5152 0.505E-01 0.358E-01 DAV: 3 -0.677081563144E+03 0.10638E-02 -0.20675E-03 4128 0.119E-01 0.199E-01 DAV: 4 -0.677081313224E+03 0.24992E-03 -0.14628E-03 3296 0.833E-02 104 F= -.68930294E+03 E0= -.68930294E+03 d E =-.154180E-01 curvature: -4.78 expect dE=-0.257E+00 dE for cont linesearch -0.263E-03 trial: gam= 0.37857 g(F)= 0.496E-01 g(S)= 0.413E-02 ort = 0.773E-02 (trialstep = 0.321E+00) search vector abs. value= 0.215E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677087237712E+03 -0.56746E-02 -0.17677E+00 4288 0.259E+00 0.578E-01 DAV: 2 -0.677089901513E+03 -0.26638E-02 -0.41668E-02 5344 0.386E-01 0.308E-01 DAV: 3 -0.677089418946E+03 0.48257E-03 -0.15496E-03 3872 0.919E-02 105 F= -.68931678E+03 E0= -.68931678E+03 d E =-.138435E-01 trial-energy change: -0.013843 1 .order -0.013712 -0.018203 -0.009221 step: 0.6510(harm= 0.6510) dis= 0.01404 next Energy= -689.321381 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677085486667E+03 0.44148E-02 -0.18342E+00 4224 0.264E+00 0.625E-01 DAV: 2 -0.677087959526E+03 -0.24729E-02 -0.41338E-02 5376 0.388E-01 0.334E-01 DAV: 3 -0.677087466522E+03 0.49300E-03 -0.17701E-03 4032 0.947E-02 106 F= -.68932072E+03 E0= -.68932072E+03 d E =-.177860E-01 curvature: -1.24 expect dE=-0.676E-01 dE for cont linesearch -0.519E-04 trial: gam= 1.21321 g(F)= 0.515E-01 g(S)= 0.323E-02 ort =-0.301E-02 (trialstep = 0.229E+00) search vector abs. value= 0.364E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677086783622E+03 0.11759E-02 -0.14513E+00 4288 0.233E+00 0.593E-01 DAV: 2 -0.677088507091E+03 -0.17235E-02 -0.32183E-02 5312 0.338E-01 0.252E-01 DAV: 3 -0.677088209706E+03 0.29738E-03 -0.11278E-03 3264 0.743E-02 107 F= -.68933075E+03 E0= -.68933075E+03 d E =-.100292E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010029 1 .order -0.010241 -0.011685 -0.008798 step: 0.9151(harm= 0.9261) dis= 0.02860 next Energy= -689.344371 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677057301770E+03 0.31205E-01 -0.13126E+01 4224 0.703E+00 0.174E+00 DAV: 2 -0.677074041125E+03 -0.16739E-01 -0.29802E-01 5280 0.102E+00 0.714E-01 DAV: 3 -0.677071347626E+03 0.26935E-02 -0.10151E-02 5248 0.214E-01 0.378E-01 DAV: 4 -0.677070985330E+03 0.36230E-03 -0.42232E-03 5248 0.138E-01 108 F= -.68934146E+03 E0= -.68934146E+03 d E =-.207389E-01 curvature: -3.30 expect dE=-0.362E+00 dE for cont linesearch -0.138E-02 trial: gam= 1.73268 g(F)= 0.106E+00 g(S)= 0.350E-02 ort =-0.124E-01 (trialstep = 0.115E+00) search vector abs. value= 0.116E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677073584414E+03 -0.22368E-02 -0.10745E+00 4416 0.199E+00 0.324E-01 DAV: 2 -0.677075346163E+03 -0.17617E-02 -0.25230E-02 5152 0.295E-01 0.208E-01 DAV: 3 -0.677075165209E+03 0.18095E-03 -0.53825E-04 3264 0.585E-02 109 F= -.68935193E+03 E0= -.68935193E+03 d E =-.104746E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010475 1 .order -0.010092 -0.010153 -0.010031 step: 0.4595(harm= 9.5111) dis= 0.02741 next Energy= -689.761784 (dE=-0.420E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677066347872E+03 0.89983E-02 -0.95381E+00 4224 0.594E+00 0.937E-01 DAV: 2 -0.677080403213E+03 -0.14055E-01 -0.21444E-01 5216 0.864E-01 0.623E-01 DAV: 3 -0.677078946669E+03 0.14565E-02 -0.54339E-03 5376 0.163E-01 0.378E-01 DAV: 4 -0.677078443805E+03 0.50286E-03 -0.37504E-03 4800 0.132E-01 110 F= -.68937408E+03 E0= -.68937408E+03 d E =-.326236E-01 curvature: -4.49 expect dE=-0.309E+00 dE for cont linesearch -0.511E-02 ZBRENT: increasing intervall opt : 1.1488 next Energy= -689.363954 (dE=-0.225E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676994806751E+03 0.84140E-01 -0.38363E+01 4224 0.119E+01 0.188E+00 DAV: 2 -0.677053780817E+03 -0.58974E-01 -0.89518E-01 5216 0.175E+00 0.126E+00 DAV: 3 -0.677047645227E+03 0.61356E-02 -0.20703E-02 5504 0.326E-01 0.773E-01 DAV: 4 -0.677045456716E+03 0.21885E-02 -0.16153E-02 5280 0.270E-01 0.253E-01 DAV: 5 -0.677045391888E+03 0.64828E-04 -0.29855E-03 4704 0.137E-01 111 F= -.68937862E+03 E0= -.68937862E+03 d E =-.371608E-01 curvature: 8.91 expect dE= 0.216E+01 dE for cont linesearch 0.768E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8279 next Energy= -689.383695 (dE=-0.422E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677057296615E+03 -0.11840E-01 -0.83218E+00 4224 0.555E+00 0.859E-01 DAV: 2 -0.677069286674E+03 -0.11990E-01 -0.18283E-01 5152 0.802E-01 0.557E-01 DAV: 3 -0.677067761954E+03 0.15247E-02 -0.48769E-03 5120 0.155E-01 0.318E-01 DAV: 4 -0.677067285671E+03 0.47628E-03 -0.28221E-03 4480 0.113E-01 112 F= -.68938305E+03 E0= -.68938305E+03 d E =-.415867E-01 curvature: -5.88 expect dE=-0.781E+00 dE for cont linesearch -0.694E-03 trial: gam= 1.04528 g(F)= 0.129E+00 g(S)= 0.359E-02 ort = 0.117E-01 (trialstep = 0.210E+00) search vector abs. value= 0.142E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677075837719E+03 -0.80758E-02 -0.43509E+00 4224 0.401E+00 0.697E-01 DAV: 2 -0.677083451551E+03 -0.76138E-02 -0.95688E-02 5152 0.571E-01 0.390E-01 DAV: 3 -0.677082674282E+03 0.77727E-03 -0.19627E-03 4192 0.101E-01 113 F= -.68940725E+03 E0= -.68940725E+03 d E =-.242015E-01 trial-energy change: -0.024201 1 .order -0.025218 -0.030402 -0.020033 step: 0.6147(harm= 0.6147) dis= 0.04232 next Energy= -689.427617 (dE=-0.446E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677060729489E+03 0.22722E-01 -0.16087E+01 4224 0.770E+00 0.139E+00 DAV: 2 -0.677087985879E+03 -0.27256E-01 -0.34797E-01 5280 0.108E+00 0.805E-01 DAV: 3 -0.677085445504E+03 0.25404E-02 -0.80476E-03 5344 0.197E-01 0.491E-01 DAV: 4 -0.677084762471E+03 0.68303E-03 -0.57475E-03 5312 0.168E-01 114 F= -.68942636E+03 E0= -.68942636E+03 d E =-.433108E-01 curvature: -3.02 expect dE=-0.466E+00 dE for cont linesearch -0.378E-03 trial: gam= 1.22850 g(F)= 0.149E+00 g(S)= 0.557E-02 ort =-0.134E-01 (trialstep = 0.182E+00) search vector abs. value= 0.227E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677090440780E+03 -0.49953E-02 -0.45316E+00 4224 0.408E+00 0.793E-01 DAV: 2 -0.677097911463E+03 -0.74707E-02 -0.99086E-02 5152 0.589E-01 0.346E-01 DAV: 3 -0.677097212365E+03 0.69910E-03 -0.29249E-03 4736 0.126E-01 115 F= -.68945039E+03 E0= -.68945039E+03 d E =-.240281E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.024028 1 .order -0.022740 -0.025144 -0.020336 step: 0.7291(harm= 0.9531) dis= 0.06622 next Energy= -689.492099 (dE=-0.657E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677032000099E+03 0.65911E-01 -0.40455E+01 4224 0.122E+01 0.246E+00 DAV: 2 -0.677095617276E+03 -0.63617E-01 -0.86702E-01 5152 0.174E+00 0.107E+00 DAV: 3 -0.677088813531E+03 0.68037E-02 -0.27943E-02 5472 0.380E-01 0.570E-01 DAV: 4 -0.677087651483E+03 0.11620E-02 -0.10772E-02 5280 0.226E-01 0.202E-01 DAV: 5 -0.677087625368E+03 0.26115E-04 -0.13626E-03 3648 0.107E-01 116 F= -.68947528E+03 E0= -.68947528E+03 d E =-.489249E-01 curvature: -7.18 expect dE=-0.115E+01 dE for cont linesearch -0.158E-02 trial: gam= 0.86593 g(F)= 0.158E+00 g(S)= 0.163E-02 ort =-0.223E-01 (trialstep = 0.292E+00) search vector abs. value= 0.182E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677087452869E+03 0.19861E-03 -0.98957E+00 4224 0.601E+00 0.108E+00 DAV: 2 -0.677106013647E+03 -0.18561E-01 -0.21100E-01 5216 0.851E-01 0.539E-01 DAV: 3 -0.677104531489E+03 0.14822E-02 -0.49168E-03 5376 0.166E-01 0.307E-01 DAV: 4 -0.677104272181E+03 0.25931E-03 -0.25377E-03 4640 0.115E-01 117 F= -.68950298E+03 E0= -.68950298E+03 d E =-.276926E-01 trial-energy change: -0.027693 1 .order -0.026456 -0.040858 -0.012055 step: 0.4137(harm= 0.4137) dis= 0.03497 next Energy= -689.504262 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677100658201E+03 0.38733E-02 -0.17394E+00 4480 0.252E+00 0.465E-01 DAV: 2 -0.677103920118E+03 -0.32619E-02 -0.37509E-02 5216 0.359E-01 0.232E-01 DAV: 3 -0.677103653196E+03 0.26692E-03 -0.83133E-04 3456 0.738E-02 118 F= -.68950690E+03 E0= -.68950690E+03 d E =-.316128E-01 curvature: -2.69 expect dE=-0.219E+00 dE for cont linesearch -0.352E-03 trial: gam= 0.26608 g(F)= 0.742E-01 g(S)= 0.694E-02 ort = 0.154E-01 (trialstep = 0.316E+00) search vector abs. value= 0.218E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677132899484E+03 -0.28979E-01 -0.19177E+00 4224 0.271E+00 0.867E-01 DAV: 2 -0.677134775893E+03 -0.18764E-02 -0.45415E-02 5376 0.409E-01 0.312E-01 DAV: 3 -0.677134281154E+03 0.49474E-03 -0.21034E-03 3904 0.970E-02 119 F= -.68952887E+03 E0= -.68952887E+03 d E =-.219745E-01 trial-energy change: -0.021975 1 .order -0.022045 -0.026953 -0.017138 step: 0.8679(harm= 0.8679) dis= 0.02524 next Energy= -689.543903 (dE=-0.370E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677158731255E+03 -0.23955E-01 -0.58177E+00 4224 0.471E+00 0.151E+00 DAV: 2 -0.677164290512E+03 -0.55593E-02 -0.13445E-01 5376 0.705E-01 0.567E-01 DAV: 3 -0.677162801731E+03 0.14888E-02 -0.70956E-03 5248 0.172E-01 0.298E-01 DAV: 4 -0.677162494257E+03 0.30747E-03 -0.23009E-03 4192 0.108E-01 120 F= -.68954187E+03 E0= -.68954187E+03 d E =-.349702E-01 curvature: -1.11 expect dE=-0.126E+00 dE for cont linesearch -0.350E-03 trial: gam= 1.60286 g(F)= 0.111E+00 g(S)= 0.191E-02 ort =-0.830E-02 (trialstep = 0.144E+00) search vector abs. value= 0.648E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677184567956E+03 -0.21766E-01 -0.88553E-01 4608 0.182E+00 0.514E-01 DAV: 2 -0.677184860614E+03 -0.29266E-03 -0.22191E-02 5376 0.285E-01 0.170E-01 DAV: 3 -0.677184589804E+03 0.27081E-03 -0.99672E-04 3264 0.716E-02 121 F= -.68955457E+03 E0= -.68955457E+03 d E =-.127061E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012706 1 .order -0.012635 -0.014360 -0.010910 step: 0.5752(harm= 0.5986) dis= 0.03015 next Energy= -689.571753 (dE=-0.299E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677225263455E+03 -0.40403E-01 -0.79056E+00 4224 0.544E+00 0.149E+00 DAV: 2 -0.677227273764E+03 -0.20103E-02 -0.18837E-01 5376 0.832E-01 0.520E-01 DAV: 3 -0.677224795891E+03 0.24779E-02 -0.10303E-02 5248 0.212E-01 0.259E-01 DAV: 4 -0.677224333805E+03 0.46209E-03 -0.29603E-03 4864 0.115E-01 122 F= -.68956600E+03 E0= -.68956600E+03 d E =-.241358E-01 curvature: -1.94 expect dE=-0.156E+00 dE for cont linesearch -0.151E-02 ZBRENT: interpolating opt : 0.4766 next Energy= -689.567110 (dE=-0.252E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677218741704E+03 0.60542E-02 -0.41501E-01 4576 0.125E+00 0.338E-01 DAV: 2 -0.677218824312E+03 -0.82608E-04 -0.10105E-02 5376 0.191E-01 0.116E-01 DAV: 3 -0.677218687267E+03 0.13704E-03 -0.48083E-04 2944 0.468E-02 123 F= -.68956684E+03 E0= -.68956684E+03 d E =-.249788E-01 curvature: -1.42 expect dE=-0.881E-01 dE for cont linesearch -0.393E-06 trial: gam= 0.33734 g(F)= 0.587E-01 g(S)= 0.325E-02 ort =-0.423E-03 (trialstep = 0.210E+00) search vector abs. value= 0.135E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677230728347E+03 -0.11904E-01 -0.53428E-01 4480 0.138E+00 0.414E-01 DAV: 2 -0.677231585441E+03 -0.85709E-03 -0.13823E-02 5376 0.219E-01 0.272E-01 DAV: 3 -0.677231401601E+03 0.18384E-03 -0.56117E-04 3264 0.565E-02 124 F= -.68957805E+03 E0= -.68957805E+03 d E =-.112038E-01 trial-energy change: -0.011204 1 .order -0.011239 -0.013011 -0.009468 step: 0.7725(harm= 0.7725) dis= 0.01645 next Energy= -689.590734 (dE=-0.239E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677242693749E+03 -0.11108E-01 -0.37688E+00 4224 0.367E+00 0.114E+00 DAV: 2 -0.677248374962E+03 -0.56812E-02 -0.94011E-02 5376 0.572E-01 0.743E-01 DAV: 3 -0.677247128760E+03 0.12462E-02 -0.45440E-03 5376 0.151E-01 0.343E-01 DAV: 4 -0.677246962535E+03 0.16622E-03 -0.14479E-03 3776 0.792E-02 125 F= -.68958949E+03 E0= -.68958949E+03 d E =-.226405E-01 curvature: -0.85 expect dE=-0.690E-01 dE for cont linesearch -0.146E-03 trial: gam= 1.41990 g(F)= 0.786E-01 g(S)= 0.293E-02 ort =-0.483E-02 (trialstep = 0.128E+00) search vector abs. value= 0.341E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677257434914E+03 -0.10306E-01 -0.50905E-01 4544 0.133E+00 0.452E-01 DAV: 2 -0.677258149201E+03 -0.71429E-03 -0.11846E-02 5312 0.195E-01 0.127E-01 DAV: 3 -0.677257993279E+03 0.15592E-03 -0.38043E-04 3168 0.448E-02 126 F= -.68959828E+03 E0= -.68959828E+03 d E =-.879250E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.008792 1 .order -0.008795 -0.009580 -0.008010 step: 0.5130(harm= 0.7823) dis= 0.01694 next Energy= -689.618706 (dE=-0.292E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677274806320E+03 -0.16657E-01 -0.45424E+00 4224 0.397E+00 0.131E+00 DAV: 2 -0.677280714401E+03 -0.59081E-02 -0.10253E-01 5344 0.575E-01 0.381E-01 DAV: 3 -0.677279221569E+03 0.14928E-02 -0.40636E-03 5248 0.136E-01 0.188E-01 DAV: 4 -0.677278837234E+03 0.38434E-03 -0.13506E-03 3424 0.902E-02 127 F= -.68961232E+03 E0= -.68961232E+03 d E =-.228376E-01 curvature: -1.48 expect dE=-0.793E-01 dE for cont linesearch -0.555E-03 ZBRENT: extrapolating opt : 0.5979 next Energy= -689.612802 (dE=-0.233E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677280813304E+03 -0.15917E-02 -0.22173E-01 4608 0.874E-01 0.320E-01 DAV: 2 -0.677281060628E+03 -0.24732E-03 -0.50208E-03 5184 0.130E-01 128 F= -.68961303E+03 E0= -.68961303E+03 d E =-.235436E-01 curvature: -1.28 expect dE=-0.825E-01 dE for cont linesearch -0.659E-04 trial: gam= 0.60852 g(F)= 0.618E-01 g(S)= 0.262E-02 ort = 0.419E-02 (trialstep = 0.222E+00) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677298059429E+03 -0.17246E-01 -0.93103E-01 4416 0.181E+00 0.693E-01 DAV: 2 -0.677299140585E+03 -0.10812E-02 -0.22843E-02 5376 0.281E-01 0.356E-01 DAV: 3 -0.677298811347E+03 0.32924E-03 -0.13827E-03 3616 0.846E-02 129 F= -.68962463E+03 E0= -.68962463E+03 d E =-.116047E-01 trial-energy change: -0.011605 1 .order -0.011556 -0.014874 -0.008238 step: 0.4980(harm= 0.4980) dis= 0.01125 next Energy= -689.629698 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677310847850E+03 -0.11707E-01 -0.14293E+00 4288 0.223E+00 0.880E-01 DAV: 2 -0.677312522943E+03 -0.16751E-02 -0.34320E-02 5376 0.345E-01 0.455E-01 DAV: 3 -0.677312069570E+03 0.45337E-03 -0.23284E-03 4512 0.108E-01 130 F= -.68963026E+03 E0= -.68963026E+03 d E =-.172311E-01 curvature: -0.73 expect dE=-0.214E-01 dE for cont linesearch -0.115E-06 trial: gam= 0.50352 g(F)= 0.264E-01 g(S)= 0.296E-02 ort = 0.176E-03 (trialstep = 0.277E+00) search vector abs. value= 0.792E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677318587481E+03 -0.60645E-02 -0.57694E-01 4480 0.141E+00 0.381E-01 DAV: 2 -0.677319641658E+03 -0.10542E-02 -0.13135E-02 5312 0.208E-01 0.145E-01 DAV: 3 -0.677319524383E+03 0.11728E-03 -0.32792E-04 3136 0.426E-02 131 F= -.68963747E+03 E0= -.68963747E+03 d E =-.721463E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007215 1 .order -0.007193 -0.008180 -0.006205 step: 1.1093(harm= 1.1488) dis= 0.01550 next Energy= -689.647202 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677319573437E+03 0.68221E-04 -0.51773E+00 4224 0.422E+00 0.112E+00 DAV: 2 -0.677329057690E+03 -0.94843E-02 -0.11705E-01 5280 0.619E-01 0.417E-01 DAV: 3 -0.677328027703E+03 0.10300E-02 -0.32183E-03 5184 0.125E-01 0.224E-01 DAV: 4 -0.677327773428E+03 0.25427E-03 -0.16257E-03 4160 0.937E-02 132 F= -.68964494E+03 E0= -.68964494E+03 d E =-.146798E-01 curvature: -1.54 expect dE=-0.127E+00 dE for cont linesearch -0.659E-03 ZBRENT: interpolating opt : 0.9375 next Energy= -689.645440 (dE=-0.152E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677327452218E+03 0.57548E-03 -0.22037E-01 4544 0.874E-01 0.203E-01 DAV: 2 -0.677327866982E+03 -0.41476E-03 -0.50824E-03 4800 0.129E-01 133 F= -.68964520E+03 E0= -.68964520E+03 d E =-.149431E-01 curvature: -1.17 expect dE=-0.688E-01 dE for cont linesearch -0.451E-04 trial: gam= 1.97034 g(F)= 0.577E-01 g(S)= 0.120E-02 ort = 0.175E-02 (trialstep = 0.869E-01) search vector abs. value= 0.373E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677331715167E+03 -0.42629E-02 -0.24333E-01 4544 0.905E-01 0.185E-01 DAV: 2 -0.677332129118E+03 -0.41395E-03 -0.56029E-03 5088 0.136E-01 134 F= -.68965012E+03 E0= -.68965012E+03 d E =-.491489E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004915 1 .order -0.005015 -0.005414 -0.004615 step: 0.3475(harm= 0.5885) dis= 0.01074 next Energy= -689.663542 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677337864055E+03 -0.61489E-02 -0.21667E+00 4224 0.269E+00 0.540E-01 DAV: 2 -0.677341122929E+03 -0.32589E-02 -0.45983E-02 5248 0.393E-01 0.280E-01 DAV: 3 -0.677340702331E+03 0.42060E-03 -0.13818E-03 3776 0.819E-02 135 F= -.68966061E+03 E0= -.68966061E+03 d E =-.154052E-01 curvature: -1.36 expect dE=-0.267E-01 dE for cont linesearch -0.309E-02 ZBRENT: increasing intervall opt : 0.8687 next Energy= -689.663339 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326612546E+03 0.14510E-01 -0.86284E+00 4224 0.538E+00 0.105E+00 DAV: 2 -0.677339627749E+03 -0.13015E-01 -0.18370E-01 5216 0.788E-01 0.527E-01 DAV: 3 -0.677338311205E+03 0.13165E-02 -0.62535E-03 5248 0.164E-01 0.285E-01 DAV: 4 -0.677337937913E+03 0.37329E-03 -0.25903E-03 4672 0.111E-01 136 F= -.68966149E+03 E0= -.68966149E+03 d E =-.162918E-01 curvature: -1.20 expect dE=-0.839E-01 dE for cont linesearch -0.257E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6119 next Energy= -689.665133 (dE=-0.199E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677339632048E+03 -0.13208E-02 -0.21110E+00 4224 0.267E+00 0.479E-01 DAV: 2 -0.677343057354E+03 -0.34253E-02 -0.45823E-02 5216 0.389E-01 0.255E-01 DAV: 3 -0.677342676250E+03 0.38110E-03 -0.12284E-03 3488 0.772E-02 137 F= -.68966447E+03 E0= -.68966447E+03 d E =-.192628E-01 curvature: -1.69 expect dE=-0.507E-01 dE for cont linesearch -0.233E-06 trial: gam= 0.57177 g(F)= 0.296E-01 g(S)= 0.442E-03 ort = 0.227E-03 (trialstep = 0.192E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677345118824E+03 -0.20615E-02 -0.43959E-01 4224 0.120E+00 0.222E-01 DAV: 2 -0.677346021333E+03 -0.90251E-03 -0.11179E-02 5280 0.190E-01 0.121E-01 DAV: 3 -0.677345932760E+03 0.88573E-04 -0.24653E-04 2752 0.372E-02 138 F= -.68966941E+03 E0= -.68966941E+03 d E =-.493979E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004940 1 .order -0.005079 -0.005783 -0.004376 step: 0.7675(harm= 0.7886) dis= 0.01639 next Energy= -689.676349 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677341029300E+03 0.49920E-02 -0.38166E+00 4224 0.353E+00 0.719E-01 DAV: 2 -0.677348002825E+03 -0.69735E-02 -0.88025E-02 5312 0.532E-01 0.402E-01 DAV: 3 -0.677347353030E+03 0.64979E-03 -0.23920E-03 4608 0.111E-01 139 F= -.68967583E+03 E0= -.68967583E+03 d E =-.113651E-01 curvature: -1.99 expect dE=-0.889E-01 dE for cont linesearch -0.102E-04 trial: gam= 1.46160 g(F)= 0.441E-01 g(S)= 0.532E-03 ort =-0.883E-03 (trialstep = 0.127E+00) search vector abs. value= 0.367E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677350685970E+03 -0.26831E-02 -0.45314E-01 4544 0.124E+00 0.234E-01 DAV: 2 -0.677351373274E+03 -0.68730E-03 -0.91847E-03 5280 0.177E-01 140 F= -.68968111E+03 E0= -.68968111E+03 d E =-.527777E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005278 1 .order -0.005188 -0.005520 -0.004856 step: 0.5090(harm= 1.0581) dis= 0.01737 next Energy= -689.698781 (dE=-0.230E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677352297112E+03 -0.16111E-02 -0.41568E+00 4224 0.375E+00 0.651E-01 DAV: 2 -0.677359318488E+03 -0.70214E-02 -0.87490E-02 5184 0.534E-01 0.320E-01 DAV: 3 -0.677358667909E+03 0.65058E-03 -0.17583E-03 3840 0.948E-02 141 F= -.68969214E+03 E0= -.68969214E+03 d E =-.163094E-01 curvature: -2.92 expect dE=-0.538E-01 dE for cont linesearch -0.322E-02 ZBRENT: increasing intervall opt : 1.2725 next Energy= -689.693711 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677324864253E+03 0.34454E-01 -0.16514E+01 4224 0.747E+00 0.127E+00 DAV: 2 -0.677352787597E+03 -0.27923E-01 -0.34860E-01 5184 0.107E+00 0.590E-01 DAV: 3 -0.677350770360E+03 0.20172E-02 -0.77075E-03 5568 0.186E-01 0.353E-01 DAV: 4 -0.677350278752E+03 0.49161E-03 -0.57068E-03 5184 0.163E-01 142 F= -.68969107E+03 E0= -.68969107E+03 d E =-.152438E-01 curvature: -1.43 expect dE=-0.116E+00 dE for cont linesearch -0.356E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8138 next Energy= -689.695205 (dE=-0.194E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677349560113E+03 0.12102E-02 -0.59966E+00 4224 0.451E+00 0.709E-01 DAV: 2 -0.677360161506E+03 -0.10601E-01 -0.12857E-01 5152 0.645E-01 0.345E-01 DAV: 3 -0.677359231189E+03 0.93032E-03 -0.24680E-03 4896 0.107E-01 143 F= -.68969565E+03 E0= -.68969565E+03 d E =-.198214E-01 curvature: -1.23 expect dE=-0.362E-01 dE for cont linesearch -0.182E-04 trial: gam= 0.62300 g(F)= 0.275E-01 g(S)= 0.191E-02 ort = 0.233E-02 (trialstep = 0.265E+00) search vector abs. value= 0.175E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365138436E+03 -0.49769E-02 -0.97623E-01 4224 0.185E+00 0.422E-01 DAV: 2 -0.677367371248E+03 -0.22328E-02 -0.26382E-02 5344 0.296E-01 0.215E-01 DAV: 3 -0.677367139280E+03 0.23197E-03 -0.58612E-04 3264 0.601E-02 144 F= -.68970077E+03 E0= -.68970077E+03 d E =-.511813E-02 trial-energy change: -0.005118 1 .order -0.005592 -0.008174 -0.003009 step: 0.4187(harm= 0.4187) dis= 0.01000 next Energy= -689.702121 (dE=-0.647E-02) reached required accuracy - stopping structural energy minimisation