Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-12GB running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | 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 !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C N O H POSCAR found : 4 types and 197 ions NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.395254117430E+04 0.39525E+04 -0.28945E+05 890 0.112E+03 DAV: 2 -0.105203212010E+04 -0.50046E+04 -0.48240E+04 1156 0.299E+02 DAV: 3 -0.152562724913E+04 -0.47360E+03 -0.46868E+03 1028 0.978E+01 DAV: 4 -0.153768711806E+04 -0.12060E+02 -0.12011E+02 1076 0.168E+01 DAV: 5 -0.153808378022E+04 -0.39666E+00 -0.39606E+00 1100 0.284E+00 0.625E+01 DAV: 6 -0.144826355080E+04 0.89820E+02 -0.17425E+02 996 0.197E+01 0.340E+01 DAV: 7 -0.143048820320E+04 0.17775E+02 -0.47960E+01 1060 0.114E+01 0.159E+01 DAV: 8 -0.142863792494E+04 0.18503E+01 -0.10666E+01 1036 0.500E+00 0.580E+00 DAV: 9 -0.142858752620E+04 0.50399E-01 -0.13040E+00 1052 0.236E+00 0.198E+00 DAV: 10 -0.142858510875E+04 0.24174E-02 -0.34243E-01 996 0.114E+00 0.699E-01 DAV: 11 -0.142859183095E+04 -0.67222E-02 -0.80252E-02 1004 0.496E-01 0.398E-01 DAV: 12 -0.142859272954E+04 -0.89859E-03 -0.11058E-02 996 0.241E-01 0.231E-01 DAV: 13 -0.142859184631E+04 0.88323E-03 -0.64449E-03 964 0.211E-01 0.112E-01 DAV: 14 -0.142859021066E+04 0.16357E-02 -0.32753E-03 1084 0.152E-01 0.679E-02 DAV: 15 -0.142858967525E+04 0.53541E-03 -0.13921E-03 1028 0.855E-02 0.419E-02 DAV: 16 -0.142858949156E+04 0.18368E-03 -0.22780E-04 1052 0.392E-02 0.247E-02 DAV: 17 -0.142858941116E+04 0.80399E-04 -0.39769E-05 1012 0.282E-02 0.130E-02 DAV: 18 -0.142858937049E+04 0.40677E-04 -0.26060E-05 964 0.270E-02 0.784E-03 DAV: 19 -0.142858935128E+04 0.19209E-04 -0.42376E-05 1100 0.236E-02 0.627E-03 DAV: 20 -0.142858934243E+04 0.88520E-05 -0.24228E-05 860 0.158E-02 1 F= -.14285893E+04 E0= -.14286057E+04 d E =-.142859E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.115E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142837256973E+04 0.21678E+00 -0.24200E+01 900 0.812E+00 0.147E+00 DAV: 2 -0.142843801105E+04 -0.65441E-01 -0.91497E-01 1044 0.135E+00 0.867E-01 DAV: 3 -0.142842664331E+04 0.11368E-01 -0.27902E-02 1028 0.323E-01 0.512E-01 DAV: 4 -0.142842379893E+04 0.28444E-02 -0.15292E-02 1020 0.236E-01 0.173E-01 DAV: 5 -0.142842388025E+04 -0.81316E-04 -0.33249E-03 1044 0.106E-01 0.754E-02 DAV: 6 -0.142842381937E+04 0.60877E-04 -0.32622E-04 1004 0.376E-02 0.397E-02 DAV: 7 -0.142842378001E+04 0.39362E-04 -0.78614E-05 1060 0.211E-02 0.224E-02 DAV: 8 -0.142842375302E+04 0.26988E-04 -0.18201E-05 756 0.163E-02 0.907E-03 DAV: 9 -0.142842373604E+04 0.16977E-04 -0.15172E-05 756 0.165E-02 0.552E-03 DAV: 10 -0.142842372636E+04 0.96808E-05 -0.19042E-05 796 0.170E-02 2 F= -.14284237E+04 E0= -.14284416E+04 d E =0.165616E+00 trial-energy change: 0.165616 1 .order 0.171450 -0.114684 0.457583 step: 0.2106(harm= 0.2004) dis= 0.00386 next Energy= -1428.601471 (dE=-0.121E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142856782714E+04 -0.14409E+00 -0.15050E+01 900 0.641E+00 0.116E+00 DAV: 2 -0.142861081816E+04 -0.42991E-01 -0.60181E-01 1052 0.109E+00 0.700E-01 DAV: 3 -0.142860359830E+04 0.72199E-02 -0.16937E-02 1036 0.252E-01 0.434E-01 DAV: 4 -0.142860155712E+04 0.20412E-02 -0.10808E-02 1028 0.194E-01 0.150E-01 DAV: 5 -0.142860160697E+04 -0.49846E-04 -0.23430E-03 1036 0.899E-02 0.621E-02 DAV: 6 -0.142860156574E+04 0.41229E-04 -0.22920E-04 1012 0.312E-02 0.329E-02 DAV: 7 -0.142860153929E+04 0.26449E-04 -0.56576E-05 1044 0.174E-02 0.191E-02 DAV: 8 -0.142860152086E+04 0.18427E-04 -0.11348E-05 700 0.123E-02 0.782E-03 DAV: 9 -0.142860150901E+04 0.11849E-04 -0.10221E-05 676 0.124E-02 0.466E-03 DAV: 10 -0.142860150135E+04 0.76656E-05 -0.12395E-05 708 0.141E-02 3 F= -.14286015E+04 E0= -.14286183E+04 d E =-.121589E-01 curvature: -0.10 expect dE=-0.419E-02 dE for cont linesearch -0.282E-07 trial: gam= 0.36660 g(F)= 0.419E-01 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.842E+00) search vector abs. value= 0.571E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860716460E+04 -0.56556E-02 -0.44136E+00 900 0.364E+00 0.588E-01 DAV: 2 -0.142861667652E+04 -0.95119E-02 -0.12944E-01 1020 0.555E-01 0.390E-01 DAV: 3 -0.142861510208E+04 0.15744E-02 -0.44881E-03 1020 0.148E-01 0.241E-01 DAV: 4 -0.142861495025E+04 0.15183E-03 -0.39428E-03 988 0.112E-01 0.898E-02 DAV: 5 -0.142861492940E+04 0.20853E-04 -0.49711E-04 1108 0.493E-02 0.436E-02 DAV: 6 -0.142861492542E+04 0.39800E-05 -0.12841E-04 1036 0.217E-02 0.233E-02 DAV: 7 -0.142861491949E+04 0.59337E-05 -0.17353E-05 668 0.105E-02 4 F= -.14286149E+04 E0= -.14286313E+04 d E =-.134181E-01 trial-energy change: -0.013418 1 .order -0.013248 -0.035199 0.008702 step: 0.6783(harm= 0.6752) dis= 0.00620 next Energy= -1428.615765 (dE=-0.143E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861546148E+04 -0.53606E-03 -0.16633E-01 900 0.707E-01 0.114E-01 DAV: 2 -0.142861580097E+04 -0.33949E-03 -0.47838E-03 1020 0.106E-01 0.752E-02 DAV: 3 -0.142861574163E+04 0.59340E-04 -0.16344E-04 1020 0.284E-02 0.466E-02 DAV: 4 -0.142861573507E+04 0.65645E-05 -0.14693E-04 996 0.219E-02 0.173E-02 DAV: 5 -0.142861573380E+04 0.12623E-05 -0.18464E-05 660 0.987E-03 5 F= -.14286157E+04 E0= -.14286320E+04 d E =-.142325E-01 curvature: -0.46 expect dE=-0.147E-01 dE for cont linesearch -0.247E-07 trial: gam= 0.75648 g(F)= 0.319E-01 g(S)= 0.000E+00 ort = 0.553E-04 (trialstep = 0.715E+00) search vector abs. value= 0.647E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860092216E+04 0.14813E-01 -0.41081E+00 890 0.347E+00 0.535E-01 DAV: 2 -0.142860893093E+04 -0.80088E-02 -0.11655E-01 1036 0.514E-01 0.313E-01 DAV: 3 -0.142860780675E+04 0.11242E-02 -0.36333E-03 1044 0.123E-01 0.192E-01 DAV: 4 -0.142860764962E+04 0.15713E-03 -0.25856E-03 1012 0.948E-02 0.702E-02 DAV: 5 -0.142860764686E+04 0.27593E-05 -0.42066E-04 1012 0.413E-02 0.327E-02 DAV: 6 -0.142860764750E+04 -0.63839E-06 -0.79486E-05 1004 0.155E-02 6 F= -.14286076E+04 E0= -.14286239E+04 d E =0.808631E-02 trial-energy change: 0.008086 1 .order 0.008318 -0.022841 0.039476 step: 0.2658(harm= 0.2620) dis= 0.00247 next Energy= -1428.619991 (dE=-0.426E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861737679E+04 -0.97299E-02 -0.16177E+00 900 0.217E+00 0.336E-01 DAV: 2 -0.142862051837E+04 -0.31416E-02 -0.46659E-02 1028 0.324E-01 0.198E-01 DAV: 3 -0.142862006079E+04 0.45758E-03 -0.14435E-03 1036 0.779E-02 0.122E-01 DAV: 4 -0.142861998643E+04 0.74358E-04 -0.10645E-03 1012 0.604E-02 0.455E-02 DAV: 5 -0.142861998563E+04 0.80695E-06 -0.17042E-04 1012 0.264E-02 0.205E-02 DAV: 6 -0.142861998522E+04 0.41028E-06 -0.31154E-05 748 0.970E-03 7 F= -.14286200E+04 E0= -.14286362E+04 d E =-.425141E-02 curvature: -0.27 expect dE=-0.178E-02 dE for cont linesearch -0.160E-07 trial: gam= 0.21534 g(F)= 0.673E-02 g(S)= 0.000E+00 ort =-0.625E-04 (trialstep = 0.625E+00) search vector abs. value= 0.970E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862110879E+04 -0.11232E-02 -0.43912E-01 900 0.114E+00 0.153E-01 DAV: 2 -0.142862205425E+04 -0.94546E-03 -0.11908E-02 1052 0.167E-01 0.955E-02 DAV: 3 -0.142862198065E+04 0.73600E-04 -0.41973E-04 1060 0.376E-02 0.584E-02 DAV: 4 -0.142862195715E+04 0.23496E-04 -0.14863E-04 1012 0.248E-02 0.200E-02 DAV: 5 -0.142862195647E+04 0.67955E-06 -0.29306E-05 764 0.125E-02 8 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197126E-02 trial-energy change: -0.001971 1 .order -0.001955 -0.004196 0.000285 step: 0.5853(harm= 0.5853) dis= 0.00190 next Energy= -1428.621950 (dE=-0.196E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862196181E+04 -0.46600E-05 -0.17776E-03 900 0.727E-02 0.977E-03 DAV: 2 -0.142862196391E+04 -0.20943E-05 -0.44463E-05 804 0.109E-02 9 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197869E-02 curvature: -0.42 expect dE=-0.296E-02 dE for cont linesearch -0.566E-07 trial: gam= 1.02952 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.360E-04 (trialstep = 0.345E+00) search vector abs. value= 0.174E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862306091E+04 -0.10991E-02 -0.24718E-01 900 0.846E-01 0.110E-01 DAV: 2 -0.142862356269E+04 -0.50178E-03 -0.61333E-03 1020 0.116E-01 0.705E-02 DAV: 3 -0.142862352867E+04 0.34026E-04 -0.18861E-04 1076 0.262E-02 0.440E-02 DAV: 4 -0.142862351924E+04 0.94256E-05 -0.85361E-05 972 0.180E-02 10 F= -.14286235E+04 E0= -.14286397E+04 d E =-.155533E-02 trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648 step: 0.4700(harm= 0.4700) dis= 0.00180 next Energy= -1428.623620 (dE=-0.166E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862359587E+04 -0.67205E-04 -0.32674E-02 900 0.307E-01 0.431E-02 DAV: 2 -0.142862366223E+04 -0.66357E-04 -0.81117E-04 1028 0.424E-02 0.272E-02 DAV: 3 -0.142862365772E+04 0.45056E-05 -0.22744E-05 684 0.100E-02 11 F= -.14286237E+04 E0= -.14286398E+04 d E =-.169382E-02 curvature: -0.58 expect dE=-0.366E-02 dE for cont linesearch -0.186E-05 trial: gam= 0.86748 g(F)= 0.631E-02 g(S)= 0.000E+00 ort = 0.236E-03 (trialstep = 0.324E+00) search vector abs. value= 0.198E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862444509E+04 -0.78286E-03 -0.27200E-01 900 0.886E-01 0.118E-01 DAV: 2 -0.142862500344E+04 -0.55835E-03 -0.67442E-03 1028 0.122E-01 0.697E-02 DAV: 3 -0.142862497631E+04 0.27127E-04 -0.20982E-04 1060 0.263E-02 0.422E-02 DAV: 4 -0.142862497433E+04 0.19803E-05 -0.63576E-05 964 0.163E-02 12 F= -.14286250E+04 E0= -.14286411E+04 d E =-.131661E-02 trial-energy change: -0.001317 1 .order -0.001269 -0.002114 -0.000424 step: 0.3921(harm= 0.4058) dis= 0.00180 next Energy= -1428.625019 (dE=-0.136E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862502070E+04 -0.44384E-04 -0.11867E-02 900 0.185E-01 0.274E-02 DAV: 2 -0.142862504454E+04 -0.23838E-04 -0.29149E-04 1028 0.254E-02 0.151E-02 DAV: 3 -0.142862504338E+04 0.11602E-05 -0.75045E-06 516 0.571E-03 13 F= -.14286250E+04 E0= -.14286412E+04 d E =-.138565E-02 curvature: -0.60 expect dE=-0.186E-02 dE for cont linesearch -0.762E-05 trial: gam= 0.46545 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.502E-03 (trialstep = 0.338E+00) search vector abs. value= 0.786E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862561693E+04 -0.57240E-03 -0.11563E-01 900 0.574E-01 0.761E-02 DAV: 2 -0.142862583842E+04 -0.22149E-03 -0.28087E-03 1052 0.795E-02 0.456E-02 DAV: 3 -0.142862582304E+04 0.15384E-04 -0.81924E-05 1052 0.172E-02 0.272E-02 DAV: 4 -0.142862582087E+04 0.21678E-05 -0.33480E-05 868 0.118E-02 14 F= -.14286258E+04 E0= -.14286421E+04 d E =-.777498E-03 trial-energy change: -0.000777 1 .order -0.000759 -0.001128 -0.000389 step: 0.5155(harm= 0.5155) dis= 0.00156 next Energy= -1428.625904 (dE=-0.861E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862588929E+04 -0.66251E-04 -0.32077E-02 900 0.302E-01 0.414E-02 DAV: 2 -0.142862595107E+04 -0.61779E-04 -0.78206E-04 1052 0.420E-02 0.244E-02 DAV: 3 -0.142862594654E+04 0.45339E-05 -0.20202E-05 676 0.930E-03 15 F= -.14286259E+04 E0= -.14286422E+04 d E =-.903162E-03 curvature: -0.61 expect dE=-0.161E-02 dE for cont linesearch -0.274E-05 trial: gam= 0.88495 g(F)= 0.266E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.321E+00) search vector abs. value= 0.914E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862638416E+04 -0.43309E-03 -0.11574E-01 900 0.573E-01 0.743E-02 DAV: 2 -0.142862659444E+04 -0.21028E-03 -0.26049E-03 1028 0.755E-02 0.468E-02 DAV: 3 -0.142862658069E+04 0.13754E-04 -0.76125E-05 1052 0.162E-02 0.277E-02 DAV: 4 -0.142862657808E+04 0.26026E-05 -0.25345E-05 676 0.110E-02 16 F= -.14286266E+04 E0= -.14286429E+04 d E =-.631547E-03 trial-energy change: -0.000632 1 .order -0.000619 -0.000906 -0.000332 step: 0.5066(harm= 0.5066) dis= 0.00136 next Energy= -1428.626662 (dE=-0.715E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862661891E+04 -0.38219E-04 -0.38883E-02 890 0.332E-01 0.435E-02 DAV: 2 -0.142862669128E+04 -0.72376E-04 -0.88646E-04 1028 0.441E-02 0.268E-02 DAV: 3 -0.142862668661E+04 0.46743E-05 -0.22635E-05 711 0.945E-03 17 F= -.14286267E+04 E0= -.14286431E+04 d E =-.740069E-03 curvature: -0.82 expect dE=-0.257E-02 dE for cont linesearch -0.662E-06 trial: gam= 1.18384 g(F)= 0.313E-02 g(S)= 0.000E+00 ort = 0.859E-04 (trialstep = 0.203E+00) search vector abs. value= 0.162E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862710059E+04 -0.40931E-03 -0.80130E-02 890 0.476E-01 0.608E-02 DAV: 2 -0.142862724199E+04 -0.14140E-03 -0.17362E-03 1028 0.619E-02 0.379E-02 DAV: 3 -0.142862723475E+04 0.72359E-05 -0.44426E-05 919 0.126E-02 18 F= -.14286272E+04 E0= -.14286436E+04 d E =-.548144E-03 trial-energy change: -0.000548 1 .order -0.000542 -0.000656 -0.000428 step: 0.5833(harm= 0.5833) dis= 0.00226 next Energy= -1428.627630 (dE=-0.943E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862717629E+04 0.65694E-04 -0.28226E-01 890 0.893E-01 0.114E-01 DAV: 2 -0.142862767139E+04 -0.49509E-03 -0.60992E-03 1028 0.116E-01 0.709E-02 DAV: 3 -0.142862764636E+04 0.25029E-04 -0.16177E-04 1052 0.237E-02 0.419E-02 DAV: 4 -0.142862764359E+04 0.27629E-05 -0.67619E-05 972 0.173E-02 19 F= -.14286276E+04 E0= -.14286440E+04 d E =-.956988E-03 curvature: -1.46 expect dE=-0.562E-02 dE for cont linesearch -0.511E-05 trial: gam= 1.21778 g(F)= 0.386E-02 g(S)= 0.000E+00 ort =-0.238E-03 (trialstep = 0.165E+00) search vector abs. value= 0.272E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862804207E+04 -0.39571E-03 -0.86253E-02 890 0.492E-01 0.625E-02 DAV: 2 -0.142862818998E+04 -0.14791E-03 -0.18124E-03 1020 0.633E-02 0.389E-02 DAV: 3 -0.142862818257E+04 0.74064E-05 -0.46887E-05 980 0.130E-02 20 F= -.14286282E+04 E0= -.14286446E+04 d E =-.538977E-03 trial-energy change: -0.000539 1 .order -0.000510 -0.000590 -0.000430 step: 0.6099(harm= 0.6099) dis= 0.00257 next Energy= -1428.628731 (dE=-0.109E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862766750E+04 0.52248E-03 -0.61797E-01 890 0.132E+00 0.165E-01 DAV: 2 -0.142862869181E+04 -0.10243E-02 -0.12718E-02 1020 0.168E-01 0.105E-01 DAV: 3 -0.142862863614E+04 0.55672E-04 -0.34193E-04 1076 0.341E-02 0.610E-02 DAV: 4 -0.142862863214E+04 0.39959E-05 -0.12771E-04 1012 0.236E-02 0.160E-02 DAV: 5 -0.142862863331E+04 -0.11712E-05 -0.24788E-05 692 0.101E-02 21 F= -.14286286E+04 E0= -.14286450E+04 d E =-.989716E-03 curvature: -2.33 expect dE=-0.117E-01 dE for cont linesearch -0.428E-04 trial: gam= 1.41462 g(F)= 0.502E-02 g(S)= 0.000E+00 ort =-0.707E-03 (trialstep = 0.120E+00) search vector abs. value= 0.575E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862891670E+04 -0.28456E-03 -0.93141E-02 890 0.511E-01 0.642E-02 DAV: 2 -0.142862907714E+04 -0.16045E-03 -0.19501E-03 1004 0.655E-02 0.405E-02 DAV: 3 -0.142862906856E+04 0.85809E-05 -0.46468E-05 948 0.135E-02 22 F= -.14286291E+04 E0= -.14286455E+04 d E =-.435253E-03 trial-energy change: -0.000435 1 .order -0.000422 -0.000484 -0.000361 step: 0.4757(harm= 0.4757) dis= 0.00321 next Energy= -1428.629588 (dE=-0.955E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862838823E+04 0.68892E-03 -0.80606E-01 890 0.150E+00 0.190E-01 DAV: 2 -0.142862969780E+04 -0.13096E-02 -0.16455E-02 1004 0.191E-01 0.121E-01 DAV: 3 -0.142862962093E+04 0.76877E-04 -0.42626E-04 1052 0.398E-02 0.702E-02 DAV: 4 -0.142862961951E+04 0.14173E-05 -0.18217E-04 1012 0.268E-02 0.183E-02 DAV: 5 -0.142862962051E+04 -0.10060E-05 -0.32227E-05 788 0.118E-02 23 F= -.14286296E+04 E0= -.14286461E+04 d E =-.987204E-03 curvature: -3.41 expect dE=-0.120E-01 dE for cont linesearch -0.433E-06 trial: gam= 0.34899 g(F)= 0.353E-02 g(S)= 0.000E+00 ort =-0.855E-04 (trialstep = 0.191E+00) search vector abs. value= 0.105E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863010451E+04 -0.48500E-03 -0.40866E-02 890 0.343E-01 0.448E-02 DAV: 2 -0.142863017909E+04 -0.74583E-04 -0.93927E-04 1028 0.466E-02 0.300E-02 DAV: 3 -0.142863017318E+04 0.59159E-05 -0.27056E-05 804 0.109E-02 24 F= -.14286302E+04 E0= -.14286467E+04 d E =-.552663E-03 trial-energy change: -0.000553 1 .order -0.000551 -0.000670 -0.000432 step: 0.5384(harm= 0.5384) dis= 0.00163 next Energy= -1428.630562 (dE=-0.942E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863032868E+04 -0.14959E-03 -0.13291E-01 890 0.618E-01 0.827E-02 DAV: 2 -0.142863055015E+04 -0.22146E-03 -0.29442E-03 1028 0.828E-02 0.557E-02 DAV: 3 -0.142863053011E+04 0.20035E-04 -0.98590E-05 1068 0.196E-02 0.329E-02 DAV: 4 -0.142863052686E+04 0.32544E-05 -0.42061E-05 948 0.138E-02 25 F= -.14286305E+04 E0= -.14286470E+04 d E =-.906342E-03 curvature: -0.81 expect dE=-0.350E-02 dE for cont linesearch -0.667E-05 trial: gam= 1.32787 g(F)= 0.434E-02 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.124E+00) search vector abs. value= 0.220E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863090450E+04 -0.37439E-03 -0.35963E-02 890 0.320E-01 0.424E-02 DAV: 2 -0.142863096864E+04 -0.64137E-04 -0.80595E-04 1036 0.428E-02 0.277E-02 DAV: 3 -0.142863096358E+04 0.50627E-05 -0.21231E-05 716 0.995E-03 26 F= -.14286310E+04 E0= -.14286475E+04 d E =-.436721E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000437 1 .order -0.000431 -0.000490 -0.000372 step: 0.4961(harm= 0.5127) dis= 0.00252 next Energy= -1428.631540 (dE=-0.101E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863091600E+04 0.52644E-04 -0.32130E-01 890 0.958E-01 0.125E-01 DAV: 2 -0.142863145864E+04 -0.54264E-03 -0.69850E-03 1044 0.126E-01 0.824E-02 DAV: 3 -0.142863141365E+04 0.44986E-04 -0.21168E-04 1060 0.285E-02 0.482E-02 DAV: 4 -0.142863141200E+04 0.16484E-05 -0.96590E-05 1012 0.195E-02 27 F= -.14286314E+04 E0= -.14286480E+04 d E =-.885145E-03 curvature: -1.43 expect dE=-0.673E-02 dE for cont linesearch -0.505E-04 ZBRENT: interpolating opt : 0.4114 next Energy= -1428.631449 (dE=-0.923E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863140301E+04 0.10645E-04 -0.16545E-02 890 0.218E-01 0.262E-02 DAV: 2 -0.142863142841E+04 -0.25408E-04 -0.36273E-04 1020 0.287E-02 0.183E-02 DAV: 3 -0.142863142501E+04 0.34039E-05 -0.11085E-05 564 0.670E-03 28 F= -.14286314E+04 E0= -.14286480E+04 d E =-.898153E-03 curvature: -1.06 expect dE=-0.355E-02 dE for cont linesearch -0.219E-05 trial: gam= 0.61200 g(F)= 0.336E-02 g(S)= 0.000E+00 ort = 0.214E-03 (trialstep = 0.181E+00) search vector abs. value= 0.119E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863186846E+04 -0.44005E-03 -0.42054E-02 890 0.345E-01 0.437E-02 DAV: 2 -0.142863194365E+04 -0.75192E-04 -0.95508E-04 1020 0.465E-02 0.293E-02 DAV: 3 -0.142863193631E+04 0.73378E-05 -0.26891E-05 836 0.105E-02 29 F= -.14286319E+04 E0= -.14286485E+04 d E =-.511304E-03 trial-energy change: -0.000511 1 .order -0.000513 -0.000633 -0.000392 step: 0.4764(harm= 0.4764) dis= 0.00197 next Energy= -1428.632256 (dE=-0.831E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863208090E+04 -0.13725E-03 -0.10951E-01 890 0.556E-01 0.748E-02 DAV: 2 -0.142863225999E+04 -0.17909E-03 -0.23620E-03 1028 0.732E-02 0.496E-02 DAV: 3 -0.142863224229E+04 0.17705E-04 -0.77200E-05 1060 0.173E-02 0.284E-02 DAV: 4 -0.142863224099E+04 0.12929E-05 -0.31979E-05 876 0.113E-02 30 F= -.14286322E+04 E0= -.14286489E+04 d E =-.815984E-03 curvature: -0.81 expect dE=-0.235E-02 dE for cont linesearch -0.268E-05 trial: gam= 0.99895 g(F)= 0.289E-02 g(S)= 0.000E+00 ort =-0.198E-03 (trialstep = 0.199E+00) search vector abs. value= 0.143E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863260782E+04 -0.36554E-03 -0.59614E-02 890 0.411E-01 0.533E-02 DAV: 2 -0.142863271555E+04 -0.10773E-03 -0.13183E-03 1028 0.543E-02 0.348E-02 DAV: 3 -0.142863270798E+04 0.75713E-05 -0.33583E-05 852 0.122E-02 31 F= -.14286327E+04 E0= -.14286493E+04 d E =-.466989E-03 trial-energy change: -0.000467 1 .order -0.000454 -0.000537 -0.000371 step: 0.6468(harm= 0.6468) dis= 0.00292 next Energy= -1428.633113 (dE=-0.872E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863257917E+04 0.13638E-03 -0.29927E-01 890 0.920E-01 0.120E-01 DAV: 2 -0.142863308997E+04 -0.51080E-03 -0.64477E-03 1028 0.120E-01 0.787E-02 DAV: 3 -0.142863305210E+04 0.37870E-04 -0.18161E-04 1076 0.270E-02 0.464E-02 DAV: 4 -0.142863305168E+04 0.42112E-06 -0.89574E-05 1028 0.191E-02 32 F= -.14286331E+04 E0= -.14286496E+04 d E =-.810686E-03 curvature: -1.72 expect dE=-0.600E-02 dE for cont linesearch -0.418E-04 ZBRENT: interpolating opt : 0.5392 next Energy= -1428.633083 (dE=-0.842E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863303483E+04 0.17272E-04 -0.17170E-02 890 0.221E-01 0.265E-02 DAV: 2 -0.142863306212E+04 -0.27290E-04 -0.37187E-04 1028 0.289E-02 0.184E-02 DAV: 3 -0.142863305894E+04 0.31748E-05 -0.94942E-06 548 0.632E-03 33 F= -.14286331E+04 E0= -.14286496E+04 d E =-.817951E-03 curvature: -1.31 expect dE=-0.330E-02 dE for cont linesearch -0.289E-05 trial: gam= 0.70763 g(F)= 0.252E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.267E+00) search vector abs. value= 0.996E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863340981E+04 -0.34769E-03 -0.79694E-02 890 0.475E-01 0.620E-02 DAV: 2 -0.142863356102E+04 -0.15121E-03 -0.19075E-03 1020 0.655E-02 0.400E-02 DAV: 3 -0.142863354836E+04 0.12662E-04 -0.54428E-05 1036 0.142E-02 0.236E-02 DAV: 4 -0.142863354625E+04 0.21038E-05 -0.22014E-05 636 0.100E-02 34 F= -.14286335E+04 E0= -.14286500E+04 d E =-.487307E-03 trial-energy change: -0.000487 1 .order -0.000479 -0.000707 -0.000251 step: 0.4140(harm= 0.4140) dis= 0.00140 next Energy= -1428.633607 (dE=-0.548E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863358945E+04 -0.41094E-04 -0.24089E-02 890 0.261E-01 0.364E-02 DAV: 2 -0.142863363421E+04 -0.44759E-04 -0.56989E-04 1036 0.359E-02 0.226E-02 DAV: 3 -0.142863363052E+04 0.36872E-05 -0.14588E-05 636 0.813E-03 35 F= -.14286336E+04 E0= -.14286500E+04 d E =-.571576E-03 curvature: -0.78 expect dE=-0.129E-02 dE for cont linesearch -0.181E-05 trial: gam= 0.67974 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.296E+00) search vector abs. value= 0.646E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863393321E+04 -0.29900E-03 -0.62185E-02 890 0.421E-01 0.551E-02 DAV: 2 -0.142863404196E+04 -0.10875E-03 -0.13820E-03 1044 0.557E-02 0.363E-02 DAV: 3 -0.142863403384E+04 0.81256E-05 -0.38245E-05 876 0.123E-02 36 F= -.14286340E+04 E0= -.14286505E+04 d E =-.403318E-03 trial-energy change: -0.000403 1 .order -0.000404 -0.000520 -0.000288 step: 0.6637(harm= 0.6637) dis= 0.00185 next Energy= -1428.634213 (dE=-0.583E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863405735E+04 -0.15385E-04 -0.95059E-02 890 0.520E-01 0.694E-02 DAV: 2 -0.142863421761E+04 -0.16026E-03 -0.20732E-03 1044 0.684E-02 0.456E-02 DAV: 3 -0.142863420572E+04 0.11892E-04 -0.62331E-05 1052 0.154E-02 0.270E-02 DAV: 4 -0.142863420518E+04 0.54215E-06 -0.29135E-05 756 0.112E-02 37 F= -.14286342E+04 E0= -.14286507E+04 d E =-.574659E-03 curvature: -1.22 expect dE=-0.308E-02 dE for cont linesearch -0.219E-05 trial: gam= 1.61940 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.125E+00) search vector abs. value= 0.191E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863442248E+04 -0.21676E-03 -0.33060E-02 890 0.305E-01 0.391E-02 DAV: 2 -0.142863448077E+04 -0.58284E-04 -0.72144E-04 1028 0.396E-02 0.251E-02 DAV: 3 -0.142863447665E+04 0.41135E-05 -0.15056E-05 644 0.846E-03 38 F= -.14286345E+04 E0= -.14286510E+04 d E =-.271475E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000271 1 .order -0.000265 -0.000294 -0.000236 step: 0.5000(harm= 0.6397) dis= 0.00237 next Energy= -1428.634957 (dE=-0.752E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863434994E+04 0.13083E-03 -0.29505E-01 890 0.911E-01 0.115E-01 DAV: 2 -0.142863485137E+04 -0.50143E-03 -0.62762E-03 1028 0.117E-01 0.751E-02 DAV: 3 -0.142863481862E+04 0.32744E-04 -0.15980E-04 1052 0.244E-02 0.439E-02 DAV: 4 -0.142863481821E+04 0.41509E-06 -0.76667E-05 1012 0.184E-02 39 F= -.14286348E+04 E0= -.14286514E+04 d E =-.613030E-03 curvature: -2.41 expect dE=-0.623E-02 dE for cont linesearch -0.141E-04 trial: gam= 0.93161 g(F)= 0.259E-02 g(S)= 0.000E+00 ort =-0.335E-03 (trialstep = 0.200E+00) search vector abs. value= 0.186E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863510437E+04 -0.28574E-03 -0.80615E-02 890 0.476E-01 0.617E-02 DAV: 2 -0.142863524696E+04 -0.14259E-03 -0.17660E-03 1004 0.620E-02 0.397E-02 DAV: 3 -0.142863523863E+04 0.83327E-05 -0.42731E-05 956 0.133E-02 40 F= -.14286352E+04 E0= -.14286518E+04 d E =-.420417E-03 trial-energy change: -0.000420 1 .order -0.000393 -0.000455 -0.000331 step: 0.7354(harm= 0.7354) dis= 0.00372 next Energy= -1428.635655 (dE=-0.837E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863458674E+04 0.66021E-03 -0.57171E-01 890 0.127E+00 0.161E-01 DAV: 2 -0.142863555402E+04 -0.96727E-03 -0.12166E-02 1004 0.163E-01 0.105E-01 DAV: 3 -0.142863549361E+04 0.60408E-04 -0.31016E-04 1060 0.344E-02 0.616E-02 DAV: 4 -0.142863549266E+04 0.94255E-06 -0.15269E-04 1020 0.264E-02 0.160E-02 DAV: 5 -0.142863549268E+04 -0.10470E-07 -0.33735E-05 836 0.122E-02 41 F= -.14286355E+04 E0= -.14286519E+04 d E =-.674465E-03 curvature: -3.00 expect dE=-0.118E-01 dE for cont linesearch -0.920E-04 ZBRENT: interpolating opt : 0.5679 next Energy= -1428.635556 (dE=-0.738E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863546427E+04 0.28394E-04 -0.56132E-02 890 0.398E-01 0.489E-02 DAV: 2 -0.142863555792E+04 -0.93644E-04 -0.11966E-03 1004 0.511E-02 0.329E-02 DAV: 3 -0.142863555075E+04 0.71629E-05 -0.29567E-05 836 0.107E-02 42 F= -.14286356E+04 E0= -.14286520E+04 d E =-.732543E-03 curvature: -2.06 expect dE=-0.472E-02 dE for cont linesearch -0.831E-07 trial: gam= 0.86755 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.274E-04 (trialstep = 0.274E+00) search vector abs. value= 0.163E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863577505E+04 -0.21713E-03 -0.13629E-01 890 0.621E-01 0.755E-02 DAV: 2 -0.142863602931E+04 -0.25426E-03 -0.30939E-03 1004 0.819E-02 0.502E-02 DAV: 3 -0.142863601233E+04 0.16973E-04 -0.75867E-05 1060 0.167E-02 0.303E-02 DAV: 4 -0.142863600979E+04 0.25441E-05 -0.34304E-05 860 0.122E-02 43 F= -.14286360E+04 E0= -.14286524E+04 d E =-.459037E-03 trial-energy change: -0.000459 1 .order -0.000439 -0.000634 -0.000244 step: 0.4447(harm= 0.4447) dis= 0.00206 next Energy= -1428.636066 (dE=-0.515E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863603726E+04 -0.24924E-04 -0.53167E-02 890 0.387E-01 0.503E-02 DAV: 2 -0.142863613322E+04 -0.95958E-04 -0.11795E-03 1012 0.507E-02 0.322E-02 DAV: 3 -0.142863612728E+04 0.59344E-05 -0.28826E-05 844 0.108E-02 44 F= -.14286361E+04 E0= -.14286525E+04 d E =-.576529E-03 curvature: -1.56 expect dE=-0.254E-02 dE for cont linesearch -0.101E-04 trial: gam= 0.57218 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.324E-03 (trialstep = 0.308E+00) search vector abs. value= 0.733E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863639632E+04 -0.26311E-03 -0.79656E-02 890 0.474E-01 0.628E-02 DAV: 2 -0.142863653412E+04 -0.13780E-03 -0.17758E-03 1020 0.629E-02 0.405E-02 DAV: 3 -0.142863652420E+04 0.99220E-05 -0.54559E-05 1012 0.140E-02 45 F= -.14286365E+04 E0= -.14286529E+04 d E =-.396917E-03 trial-energy change: -0.000397 1 .order -0.000394 -0.000556 -0.000231 step: 0.5259(harm= 0.5259) dis= 0.00136 next Energy= -1428.636603 (dE=-0.475E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863654714E+04 -0.13022E-04 -0.39713E-02 890 0.335E-01 0.471E-02 DAV: 2 -0.142863661005E+04 -0.62906E-04 -0.85016E-04 1036 0.437E-02 0.302E-02 DAV: 3 -0.142863660513E+04 0.49190E-05 -0.28080E-05 780 0.103E-02 46 F= -.14286366E+04 E0= -.14286530E+04 d E =-.477848E-03 curvature: -1.07 expect dE=-0.218E-02 dE for cont linesearch -0.112E-07 trial: gam= 1.44776 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.879E-05 (trialstep = 0.148E+00) search vector abs. value= 0.174E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863680864E+04 -0.19859E-03 -0.42654E-02 890 0.345E-01 0.457E-02 DAV: 2 -0.142863687913E+04 -0.70492E-04 -0.89013E-04 1004 0.442E-02 0.289E-02 DAV: 3 -0.142863687533E+04 0.37933E-05 -0.22564E-05 740 0.956E-03 47 F= -.14286369E+04 E0= -.14286533E+04 d E =-.270206E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000270 1 .order -0.000269 -0.000304 -0.000233 step: 0.5911(harm= 0.6355) dis= 0.00246 next Energy= -1428.637258 (dE=-0.653E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863661898E+04 0.26015E-03 -0.38578E-01 890 0.104E+00 0.133E-01 DAV: 2 -0.142863727369E+04 -0.65471E-03 -0.81982E-03 1004 0.134E-01 0.847E-02 DAV: 3 -0.142863723681E+04 0.36875E-04 -0.21389E-04 1052 0.282E-02 0.500E-02 DAV: 4 -0.142863723838E+04 -0.15660E-05 -0.98031E-05 1004 0.203E-02 48 F= -.14286372E+04 E0= -.14286536E+04 d E =-.633248E-03 curvature: -2.67 expect dE=-0.724E-02 dE for cont linesearch -0.127E-04 trial: gam= 1.11242 g(F)= 0.271E-02 g(S)= 0.000E+00 ort =-0.288E-03 (trialstep = 0.174E+00) search vector abs. value= 0.236E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863749950E+04 -0.26269E-03 -0.80239E-02 890 0.474E-01 0.624E-02 DAV: 2 -0.142863764092E+04 -0.14142E-03 -0.17589E-03 1020 0.623E-02 0.394E-02 DAV: 3 -0.142863763340E+04 0.75252E-05 -0.45908E-05 964 0.138E-02 49 F= -.14286376E+04 E0= -.14286540E+04 d E =-.395021E-03 trial-energy change: -0.000395 1 .order -0.000362 -0.000416 -0.000308 step: 0.6719(harm= 0.6719) dis= 0.00330 next Energy= -1428.638041 (dE=-0.803E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863680147E+04 0.83945E-03 -0.64685E-01 890 0.135E+00 0.173E-01 DAV: 2 -0.142863789643E+04 -0.10950E-02 -0.13839E-02 1004 0.174E-01 0.111E-01 DAV: 3 -0.142863783088E+04 0.65547E-04 -0.37278E-04 1084 0.371E-02 0.646E-02 DAV: 4 -0.142863783182E+04 -0.94212E-06 -0.15819E-04 1012 0.257E-02 0.175E-02 DAV: 5 -0.142863783284E+04 -0.10127E-05 -0.30571E-05 820 0.120E-02 50 F= -.14286378E+04 E0= -.14286542E+04 d E =-.594459E-03 curvature: -3.32 expect dE=-0.160E-01 dE for cont linesearch -0.158E-03 ZBRENT: interpolating opt : 0.4855 next Energy= -1428.637932 (dE=-0.693E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863778088E+04 0.50942E-04 -0.90917E-02 890 0.505E-01 0.628E-02 DAV: 2 -0.142863793142E+04 -0.15054E-03 -0.19578E-03 1020 0.657E-02 0.414E-02 DAV: 3 -0.142863791992E+04 0.11503E-04 -0.52072E-05 1036 0.139E-02 0.243E-02 DAV: 4 -0.142863791893E+04 0.99021E-06 -0.22113E-05 676 0.973E-03 51 F= -.14286379E+04 E0= -.14286543E+04 d E =-.680551E-03 curvature: -2.08 expect dE=-0.486E-02 dE for cont linesearch -0.280E-05 trial: gam= 0.85795 g(F)= 0.234E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.237E+00) search vector abs. value= 0.200E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863816204E+04 -0.24212E-03 -0.12863E-01 890 0.601E-01 0.738E-02 DAV: 2 -0.142863839049E+04 -0.22846E-03 -0.28088E-03 996 0.783E-02 0.481E-02 DAV: 3 -0.142863837531E+04 0.15181E-04 -0.66634E-05 1060 0.156E-02 0.281E-02 DAV: 4 -0.142863837475E+04 0.56056E-06 -0.29982E-05 796 0.115E-02 52 F= -.14286384E+04 E0= -.14286547E+04 d E =-.455823E-03 trial-energy change: -0.000456 1 .order -0.000446 -0.000589 -0.000304 step: 0.4889(harm= 0.4889) dis= 0.00219 next Energy= -1428.638527 (dE=-0.608E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863837743E+04 -0.21168E-05 -0.14693E-01 890 0.642E-01 0.822E-02 DAV: 2 -0.142863863958E+04 -0.26216E-03 -0.32135E-03 1004 0.840E-02 0.521E-02 DAV: 3 -0.142863862424E+04 0.15340E-04 -0.76694E-05 1060 0.173E-02 0.307E-02 DAV: 4 -0.142863862535E+04 -0.11097E-05 -0.37427E-05 868 0.128E-02 53 F= -.14286386E+04 E0= -.14286550E+04 d E =-.706426E-03 curvature: -1.97 expect dE=-0.355E-02 dE for cont linesearch -0.930E-05 trial: gam= 0.55988 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.308E-03 (trialstep = 0.287E+00) search vector abs. value= 0.843E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863892185E+04 -0.29760E-03 -0.77599E-02 890 0.470E-01 0.614E-02 DAV: 2 -0.142863906598E+04 -0.14413E-03 -0.18003E-03 1020 0.638E-02 0.408E-02 DAV: 3 -0.142863905587E+04 0.10109E-04 -0.50644E-05 988 0.140E-02 0.249E-02 DAV: 4 -0.142863905461E+04 0.12602E-05 -0.25433E-05 724 0.104E-02 54 F= -.14286391E+04 E0= -.14286554E+04 d E =-.429259E-03 trial-energy change: -0.000429 1 .order -0.000403 -0.000567 -0.000239 step: 0.4963(harm= 0.4963) dis= 0.00130 next Energy= -1428.639116 (dE=-0.490E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863908172E+04 -0.25845E-04 -0.41178E-02 890 0.342E-01 0.450E-02 DAV: 2 -0.142863915881E+04 -0.77095E-04 -0.95840E-04 1020 0.467E-02 0.298E-02 DAV: 3 -0.142863915333E+04 0.54794E-05 -0.25408E-05 796 0.103E-02 55 F= -.14286392E+04 E0= -.14286555E+04 d E =-.527980E-03 curvature: -1.06 expect dE=-0.218E-02 dE for cont linesearch -0.646E-06 trial: gam= 1.33720 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.718E-04 (trialstep = 0.160E+00) search vector abs. value= 0.173E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863937199E+04 -0.21318E-03 -0.49296E-02 890 0.372E-01 0.497E-02 DAV: 2 -0.142863945147E+04 -0.79477E-04 -0.10315E-03 1004 0.482E-02 0.313E-02 DAV: 3 -0.142863944666E+04 0.48016E-05 -0.29618E-05 836 0.105E-02 56 F= -.14286394E+04 E0= -.14286557E+04 d E =-.293330E-03 trial-energy change: -0.000293 1 .order -0.000293 -0.000345 -0.000241 step: 0.5285(harm= 0.5285) dis= 0.00218 next Energy= -1428.639723 (dE=-0.570E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863930922E+04 0.14224E-03 -0.26243E-01 890 0.859E-01 0.111E-01 DAV: 2 -0.142863974446E+04 -0.43524E-03 -0.55495E-03 1004 0.112E-01 0.705E-02 DAV: 3 -0.142863971737E+04 0.27097E-04 -0.15950E-04 1052 0.238E-02 0.409E-02 DAV: 4 -0.142863971795E+04 -0.57896E-06 -0.68675E-05 1012 0.168E-02 57 F= -.14286397E+04 E0= -.14286560E+04 d E =-.564613E-03 curvature: -2.12 expect dE=-0.484E-02 dE for cont linesearch -0.135E-04 trial: gam= 0.98132 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.332E-03 (trialstep = 0.221E+00) search vector abs. value= 0.183E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863993325E+04 -0.21588E-03 -0.10047E-01 890 0.531E-01 0.683E-02 DAV: 2 -0.142864010854E+04 -0.17529E-03 -0.21786E-03 1012 0.695E-02 0.433E-02 DAV: 3 -0.142864009765E+04 0.10885E-04 -0.53423E-05 996 0.149E-02 0.255E-02 DAV: 4 -0.142864009767E+04 -0.16495E-07 -0.26107E-05 700 0.106E-02 58 F= -.14286401E+04 E0= -.14286563E+04 d E =-.379723E-03 trial-energy change: -0.000380 1 .order -0.000333 -0.000431 -0.000235 step: 0.3097(harm= 0.4858) dis= 0.00122 next Energy= -1428.640148 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864015936E+04 -0.61705E-04 -0.16124E-02 890 0.212E-01 0.282E-02 DAV: 2 -0.142864018771E+04 -0.28353E-04 -0.35179E-04 1020 0.281E-02 0.175E-02 DAV: 3 -0.142864018602E+04 0.16909E-05 -0.76849E-06 524 0.618E-03 59 F= -.14286402E+04 E0= -.14286564E+04 d E =-.468074E-03 curvature: -1.27 expect dE=-0.164E-02 dE for cont linesearch -0.446E-04 ZBRENT: increasing intervall opt : 0.4869 next Energy= -1428.640282 (dE=-0.564E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864015277E+04 0.34940E-04 -0.63676E-02 890 0.423E-01 0.543E-02 DAV: 2 -0.142864025905E+04 -0.10628E-03 -0.13428E-03 1028 0.545E-02 0.347E-02 DAV: 3 -0.142864025218E+04 0.68658E-05 -0.32839E-05 868 0.114E-02 60 F= -.14286403E+04 E0= -.14286565E+04 d E =-.534236E-03 curvature: -2.73 expect dE=-0.608E-02 dE for cont linesearch -0.262E-06 trial: gam= 0.89623 g(F)= 0.223E-02 g(S)= 0.000E+00 ort =-0.419E-04 (trialstep = 0.274E+00) search vector abs. value= 0.169E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864047916E+04 -0.22011E-03 -0.13966E-01 890 0.626E-01 0.807E-02 DAV: 2 -0.142864070954E+04 -0.23038E-03 -0.29292E-03 1020 0.808E-02 0.528E-02 DAV: 3 -0.142864069299E+04 0.16549E-04 -0.83118E-05 1052 0.181E-02 0.307E-02 DAV: 4 -0.142864069273E+04 0.26345E-06 -0.38900E-05 868 0.126E-02 61 F= -.14286407E+04 E0= -.14286570E+04 d E =-.440546E-03 trial-energy change: -0.000441 1 .order -0.000412 -0.000601 -0.000224 step: 0.4370(harm= 0.4370) dis= 0.00166 next Energy= -1428.640731 (dE=-0.479E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864071911E+04 -0.26115E-04 -0.49768E-02 890 0.374E-01 0.483E-02 DAV: 2 -0.142864080633E+04 -0.87220E-04 -0.10793E-03 1020 0.489E-02 0.314E-02 DAV: 3 -0.142864080002E+04 0.63074E-05 -0.25989E-05 756 0.110E-02 62 F= -.14286408E+04 E0= -.14286571E+04 d E =-.547838E-03 curvature: -1.68 expect dE=-0.294E-02 dE for cont linesearch -0.105E-04 trial: gam= 0.62712 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.324E-03 (trialstep = 0.307E+00) search vector abs. value= 0.879E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864108360E+04 -0.27727E-03 -0.90974E-02 890 0.508E-01 0.663E-02 DAV: 2 -0.142864124120E+04 -0.15760E-03 -0.20076E-03 1012 0.671E-02 0.434E-02 DAV: 3 -0.142864122954E+04 0.11659E-04 -0.60542E-05 1044 0.148E-02 0.253E-02 DAV: 4 -0.142864122843E+04 0.11036E-05 -0.24123E-05 684 0.107E-02 63 F= -.14286412E+04 E0= -.14286575E+04 d E =-.428413E-03 trial-energy change: -0.000428 1 .order -0.000413 -0.000599 -0.000226 step: 0.4929(harm= 0.4929) dis= 0.00132 next Energy= -1428.641281 (dE=-0.481E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864126048E+04 -0.30940E-04 -0.33807E-02 890 0.309E-01 0.402E-02 DAV: 2 -0.142864132209E+04 -0.61608E-04 -0.76448E-04 1020 0.414E-02 0.260E-02 DAV: 3 -0.142864131754E+04 0.45487E-05 -0.18869E-05 684 0.904E-03 64 F= -.14286413E+04 E0= -.14286576E+04 d E =-.517516E-03 curvature: -1.11 expect dE=-0.193E-02 dE for cont linesearch -0.308E-05 trial: gam= 1.09884 g(F)= 0.174E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.238E+00) search vector abs. value= 0.127E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864157177E+04 -0.24969E-03 -0.75205E-02 890 0.460E-01 0.608E-02 DAV: 2 -0.142864169311E+04 -0.12134E-03 -0.15810E-03 1020 0.600E-02 0.391E-02 DAV: 3 -0.142864168502E+04 0.80957E-05 -0.45070E-05 956 0.136E-02 65 F= -.14286417E+04 E0= -.14286580E+04 d E =-.367480E-03 trial-energy change: -0.000367 1 .order -0.000369 -0.000455 -0.000282 step: 0.6277(harm= 0.6277) dis= 0.00182 next Energy= -1428.641917 (dE=-0.599E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864160685E+04 0.86267E-04 -0.20115E-01 890 0.752E-01 0.101E-01 DAV: 2 -0.142864192811E+04 -0.32126E-03 -0.42164E-03 1020 0.978E-02 0.649E-02 DAV: 3 -0.142864190628E+04 0.21832E-04 -0.12354E-04 1052 0.219E-02 0.381E-02 DAV: 4 -0.142864190650E+04 -0.22710E-06 -0.58888E-05 980 0.160E-02 66 F= -.14286419E+04 E0= -.14286581E+04 d E =-.588967E-03 curvature: -2.09 expect dE=-0.424E-02 dE for cont linesearch -0.830E-05 trial: gam= 1.25515 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.187E+00) search vector abs. value= 0.215E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864207246E+04 -0.16618E-03 -0.78874E-02 890 0.470E-01 0.622E-02 DAV: 2 -0.142864220856E+04 -0.13610E-03 -0.17193E-03 1012 0.621E-02 0.399E-02 DAV: 3 -0.142864220045E+04 0.81084E-05 -0.45240E-05 932 0.139E-02 67 F= -.14286422E+04 E0= -.14286584E+04 d E =-.293945E-03 trial-energy change: -0.000294 1 .order -0.000276 -0.000327 -0.000224 step: 0.5921(harm= 0.5921) dis= 0.00245 next Energy= -1428.642425 (dE=-0.518E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864177808E+04 0.43047E-03 -0.36734E-01 890 0.101E+00 0.133E-01 DAV: 2 -0.142864238423E+04 -0.60614E-03 -0.77771E-03 1012 0.131E-01 0.861E-02 DAV: 3 -0.142864234541E+04 0.38813E-04 -0.21223E-04 1060 0.284E-02 0.498E-02 DAV: 4 -0.142864234570E+04 -0.28979E-06 -0.98854E-05 1004 0.202E-02 68 F= -.14286423E+04 E0= -.14286586E+04 d E =-.439201E-03 curvature: -3.63 expect dE=-0.118E-01 dE for cont linesearch -0.116E-03 ZBRENT: interpolating opt : 0.4265 next Energy= -1428.642414 (dE=-0.508E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864227717E+04 0.68245E-04 -0.61264E-02 890 0.415E-01 0.504E-02 DAV: 2 -0.142864237802E+04 -0.10085E-03 -0.13092E-03 996 0.536E-02 0.340E-02 DAV: 3 -0.142864236960E+04 0.84197E-05 -0.32576E-05 852 0.111E-02 69 F= -.14286424E+04 E0= -.14286586E+04 d E =-.463095E-03 curvature: -2.15 expect dE=-0.401E-02 dE for cont linesearch -0.520E-05 trial: gam= 0.66709 g(F)= 0.187E-02 g(S)= 0.000E+00 ort = 0.228E-03 (trialstep = 0.235E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864260816E+04 -0.23014E-03 -0.72122E-02 890 0.451E-01 0.558E-02 DAV: 2 -0.142864274307E+04 -0.13491E-03 -0.16618E-03 1012 0.607E-02 0.362E-02 DAV: 3 -0.142864273292E+04 0.10147E-04 -0.40243E-05 924 0.125E-02 0.214E-02 DAV: 4 -0.142864273081E+04 0.21153E-05 -0.17993E-05 564 0.903E-03 70 F= -.14286427E+04 E0= -.14286590E+04 d E =-.361207E-03 trial-energy change: -0.000361 1 .order -0.000359 -0.000474 -0.000244 step: 0.4835(harm= 0.4835) dis= 0.00139 next Energy= -1428.642858 (dE=-0.488E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864275798E+04 -0.25055E-04 -0.80181E-02 890 0.475E-01 0.625E-02 DAV: 2 -0.142864290101E+04 -0.14304E-03 -0.17886E-03 1012 0.630E-02 0.395E-02 DAV: 3 -0.142864289101E+04 0.99983E-05 -0.46636E-05 956 0.135E-02 71 F= -.14286429E+04 E0= -.14286592E+04 d E =-.521414E-03 curvature: -1.40 expect dE=-0.252E-02 dE for cont linesearch -0.342E-05 trial: gam= 0.97838 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.250E+00) search vector abs. value= 0.134E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864315410E+04 -0.25309E-03 -0.85864E-02 890 0.492E-01 0.652E-02 DAV: 2 -0.142864329301E+04 -0.13891E-03 -0.17799E-03 1004 0.629E-02 0.432E-02 DAV: 3 -0.142864328271E+04 0.10305E-04 -0.49348E-05 940 0.144E-02 0.250E-02 DAV: 4 -0.142864328266E+04 0.47599E-07 -0.25908E-05 676 0.104E-02 72 F= -.14286433E+04 E0= -.14286596E+04 d E =-.391649E-03 trial-energy change: -0.000392 1 .order -0.000378 -0.000491 -0.000266 step: 0.5463(harm= 0.5463) dis= 0.00174 next Energy= -1428.643427 (dE=-0.536E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864328431E+04 -0.16028E-05 -0.12217E-01 890 0.587E-01 0.749E-02 DAV: 2 -0.142864349696E+04 -0.21265E-03 -0.26339E-03 996 0.764E-02 0.501E-02 DAV: 3 -0.142864348169E+04 0.15275E-04 -0.68302E-05 1036 0.172E-02 0.300E-02 DAV: 4 -0.142864348068E+04 0.10049E-05 -0.37883E-05 852 0.124E-02 73 F= -.14286435E+04 E0= -.14286598E+04 d E =-.589670E-03 curvature: -1.86 expect dE=-0.406E-02 dE for cont linesearch -0.243E-06 trial: gam= 1.28593 g(F)= 0.218E-02 g(S)= 0.000E+00 ort = 0.418E-04 (trialstep = 0.169E+00) search vector abs. value= 0.244E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864371001E+04 -0.22832E-03 -0.72694E-02 890 0.452E-01 0.593E-02 DAV: 2 -0.142864383342E+04 -0.12341E-03 -0.15513E-03 1020 0.590E-02 0.375E-02 DAV: 3 -0.142864382577E+04 0.76461E-05 -0.38437E-05 924 0.125E-02 74 F= -.14286438E+04 E0= -.14286602E+04 d E =-.345087E-03 trial-energy change: -0.000345 1 .order -0.000331 -0.000379 -0.000282 step: 0.6643(harm= 0.6643) dis= 0.00296 next Energy= -1428.644224 (dE=-0.743E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864319785E+04 0.63557E-03 -0.61676E-01 890 0.132E+00 0.171E-01 DAV: 2 -0.142864420502E+04 -0.10072E-02 -0.12855E-02 1012 0.170E-01 0.109E-01 DAV: 3 -0.142864414057E+04 0.64450E-04 -0.35055E-04 1060 0.357E-02 0.626E-02 DAV: 4 -0.142864414194E+04 -0.13751E-05 -0.16173E-04 1020 0.256E-02 0.172E-02 DAV: 5 -0.142864414166E+04 0.28181E-06 -0.28240E-05 732 0.116E-02 75 F= -.14286441E+04 E0= -.14286604E+04 d E =-.660978E-03 curvature: -3.62 expect dE=-0.101E-01 dE for cont linesearch -0.356E-04 ZBRENT: interpolating opt : 0.5520 next Energy= -1428.644169 (dE=-0.688E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864411716E+04 0.24788E-04 -0.31788E-02 890 0.299E-01 0.377E-02 DAV: 2 -0.142864416592E+04 -0.48760E-04 -0.65990E-04 1012 0.387E-02 0.247E-02 DAV: 3 -0.142864416143E+04 0.44832E-05 -0.17105E-05 636 0.826E-03 76 F= -.14286442E+04 E0= -.14286604E+04 d E =-.680749E-03 curvature: -2.80 expect dE=-0.524E-02 dE for cont linesearch -0.176E-06 trial: gam= 0.89635 g(F)= 0.187E-02 g(S)= 0.000E+00 ort = 0.391E-04 (trialstep = 0.246E+00) search vector abs. value= 0.215E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864431768E+04 -0.15177E-03 -0.13511E-01 890 0.615E-01 0.764E-02 DAV: 2 -0.142864455080E+04 -0.23311E-03 -0.29182E-03 988 0.803E-02 0.504E-02 DAV: 3 -0.142864453389E+04 0.16908E-04 -0.69848E-05 1060 0.166E-02 0.297E-02 DAV: 4 -0.142864453249E+04 0.13982E-05 -0.37124E-05 892 0.122E-02 77 F= -.14286445E+04 E0= -.14286608E+04 d E =-.371059E-03 trial-energy change: -0.000371 1 .order -0.000347 -0.000469 -0.000225 step: 0.4719(harm= 0.4719) dis= 0.00196 next Energy= -1428.644612 (dE=-0.450E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864452234E+04 0.11548E-04 -0.11386E-01 890 0.564E-01 0.735E-02 DAV: 2 -0.142864471528E+04 -0.19294E-03 -0.24254E-03 1004 0.734E-02 0.474E-02 DAV: 3 -0.142864470261E+04 0.12663E-04 -0.59346E-05 1012 0.157E-02 0.279E-02 DAV: 4 -0.142864470299E+04 -0.37315E-06 -0.33697E-05 860 0.116E-02 78 F= -.14286447E+04 E0= -.14286609E+04 d E =-.541556E-03 curvature: -2.66 expect dE=-0.507E-02 dE for cont linesearch -0.478E-05 trial: gam= 0.79268 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.291E+00) search vector abs. value= 0.157E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864498939E+04 -0.28678E-03 -0.13766E-01 890 0.622E-01 0.801E-02 DAV: 2 -0.142864522234E+04 -0.23295E-03 -0.29358E-03 1004 0.807E-02 0.524E-02 DAV: 3 -0.142864520568E+04 0.16667E-04 -0.76417E-05 1076 0.180E-02 0.311E-02 DAV: 4 -0.142864520532E+04 0.35132E-06 -0.40752E-05 892 0.127E-02 79 F= -.14286452E+04 E0= -.14286614E+04 d E =-.502336E-03 trial-energy change: -0.000502 1 .order -0.000458 -0.000600 -0.000317 step: 0.4284(harm= 0.6156) dis= 0.00150 next Energy= -1428.645285 (dE=-0.582E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864529558E+04 -0.89901E-04 -0.30723E-02 890 0.294E-01 0.391E-02 DAV: 2 -0.142864534822E+04 -0.52642E-04 -0.66204E-04 1020 0.385E-02 0.252E-02 DAV: 3 -0.142864534450E+04 0.37220E-05 -0.14970E-05 628 0.874E-03 80 F= -.14286453E+04 E0= -.14286616E+04 d E =-.641509E-03 curvature: -1.57 expect dE=-0.208E-02 dE for cont linesearch -0.661E-04 ZBRENT: increasing intervall opt : 0.7030 next Energy= -1428.645493 (dE=-0.790E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864525438E+04 0.93841E-04 -0.12133E-01 890 0.585E-01 0.761E-02 DAV: 2 -0.142864545057E+04 -0.19619E-03 -0.25193E-03 1020 0.748E-02 0.496E-02 DAV: 3 -0.142864543648E+04 0.14085E-04 -0.67501E-05 1068 0.165E-02 0.290E-02 DAV: 4 -0.142864543638E+04 0.98240E-07 -0.34551E-05 812 0.118E-02 81 F= -.14286454E+04 E0= -.14286617E+04 d E =-.733395E-03 curvature: -3.53 expect dE=-0.135E-01 dE for cont linesearch -0.193E-04 trial: gam= 2.40470 g(F)= 0.382E-02 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.629E-01) search vector abs. value= 0.934E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864558381E+04 -0.14733E-03 -0.37717E-02 890 0.325E-01 0.423E-02 DAV: 2 -0.142864564623E+04 -0.62416E-04 -0.78668E-04 1012 0.416E-02 0.269E-02 DAV: 3 -0.142864564214E+04 0.40879E-05 -0.16425E-05 652 0.897E-03 82 F= -.14286456E+04 E0= -.14286619E+04 d E =-.205754E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000206 1 .order -0.000195 -0.000196 -0.000194 step: 0.2517(harm= 8.7949) dis= 0.00214 next Energy= -1428.659126 (dE=-0.137E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864558505E+04 0.61172E-04 -0.33600E-01 890 0.970E-01 0.124E-01 DAV: 2 -0.142864611811E+04 -0.53306E-03 -0.68175E-03 1012 0.122E-01 0.799E-02 DAV: 3 -0.142864608275E+04 0.35369E-04 -0.16634E-04 1068 0.255E-02 0.461E-02 DAV: 4 -0.142864608399E+04 -0.12427E-05 -0.86763E-05 1012 0.182E-02 83 F= -.14286461E+04 E0= -.14286623E+04 d E =-.647605E-03 curvature: -5.65 expect dE=-0.173E-01 dE for cont linesearch -0.465E-04 ZBRENT: extrapolating opt : 0.3265 next Energy= -1428.646117 (dE=-0.680E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864609772E+04 -0.14974E-04 -0.53584E-02 890 0.387E-01 0.512E-02 DAV: 2 -0.142864618757E+04 -0.89846E-04 -0.11239E-03 1012 0.498E-02 0.322E-02 DAV: 3 -0.142864618209E+04 0.54786E-05 -0.24482E-05 788 0.108E-02 84 F= -.14286462E+04 E0= -.14286624E+04 d E =-.745704E-03 curvature: -3.98 expect dE=-0.133E-01 dE for cont linesearch -0.494E-04 ZBRENT: increasing intervall opt : 0.4762 next Energy= -1428.646373 (dE=-0.936E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864594070E+04 0.24687E-03 -0.21074E-01 890 0.768E-01 0.995E-02 DAV: 2 -0.142864627113E+04 -0.33043E-03 -0.42530E-03 1012 0.967E-02 0.638E-02 DAV: 3 -0.142864624964E+04 0.21482E-04 -0.10617E-04 1068 0.203E-02 0.366E-02 DAV: 4 -0.142864625094E+04 -0.12975E-05 -0.54192E-05 964 0.144E-02 85 F= -.14286463E+04 E0= -.14286624E+04 d E =-.814559E-03 curvature: -15.39 expect dE=-0.701E-01 dE for cont linesearch -0.848E-04 trial: gam= 0.69489 g(F)= 0.456E-02 g(S)= 0.000E+00 ort =-0.717E-03 (trialstep = 0.146E+00) search vector abs. value= 0.487E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864661815E+04 -0.36851E-03 -0.10413E-01 890 0.540E-01 0.715E-02 DAV: 2 -0.142864679279E+04 -0.17464E-03 -0.22442E-03 1020 0.712E-02 0.457E-02 DAV: 3 -0.142864678072E+04 0.12065E-04 -0.61951E-05 1060 0.156E-02 0.268E-02 DAV: 4 -0.142864678047E+04 0.24799E-06 -0.28125E-05 764 0.109E-02 86 F= -.14286468E+04 E0= -.14286629E+04 d E =-.529533E-03 trial-energy change: -0.000530 1 .order -0.000484 -0.000591 -0.000378 step: 0.2314(harm= 0.4047) dis= 0.00143 next Energy= -1428.646901 (dE=-0.650E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864692507E+04 -0.14434E-03 -0.36096E-02 890 0.318E-01 0.429E-02 DAV: 2 -0.142864698552E+04 -0.60458E-04 -0.77956E-04 1020 0.421E-02 0.271E-02 DAV: 3 -0.142864698114E+04 0.43821E-05 -0.19073E-05 676 0.931E-03 87 F= -.14286470E+04 E0= -.14286631E+04 d E =-.730200E-03 curvature: -1.34 expect dE=-0.245E-02 dE for cont linesearch -0.101E-03 ZBRENT: increasing intervall opt : 0.4029 next Energy= -1428.647193 (dE=-0.942E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864692360E+04 0.61922E-04 -0.14287E-01 890 0.633E-01 0.845E-02 DAV: 2 -0.142864715119E+04 -0.22759E-03 -0.29904E-03 1020 0.822E-02 0.540E-02 DAV: 3 -0.142864713488E+04 0.16308E-04 -0.86838E-05 1076 0.178E-02 0.309E-02 DAV: 4 -0.142864713445E+04 0.43121E-06 -0.37748E-05 868 0.125E-02 88 F= -.14286471E+04 E0= -.14286632E+04 d E =-.883509E-03 curvature: -2.81 expect dE=-0.871E-02 dE for cont linesearch -0.938E-05 trial: gam= 0.69929 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.403E-03 (trialstep = 0.197E+00) search vector abs. value= 0.263E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864745429E+04 -0.31941E-03 -0.10328E-01 890 0.538E-01 0.712E-02 DAV: 2 -0.142864762808E+04 -0.17380E-03 -0.22150E-03 1004 0.709E-02 0.459E-02 DAV: 3 -0.142864761591E+04 0.12176E-04 -0.64781E-05 1052 0.161E-02 0.273E-02 DAV: 4 -0.142864761485E+04 0.10592E-05 -0.29298E-05 780 0.112E-02 89 F= -.14286476E+04 E0= -.14286637E+04 d E =-.480398E-03 trial-energy change: -0.000480 1 .order -0.000446 -0.000556 -0.000336 step: 0.4974(harm= 0.4974) dis= 0.00239 next Energy= -1428.647836 (dE=-0.701E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864752736E+04 0.88546E-04 -0.23929E-01 890 0.820E-01 0.108E-01 DAV: 2 -0.142864792526E+04 -0.39790E-03 -0.51101E-03 1004 0.108E-01 0.698E-02 DAV: 3 -0.142864789707E+04 0.28191E-04 -0.15115E-04 1068 0.243E-02 0.413E-02 DAV: 4 -0.142864789468E+04 0.23825E-05 -0.69186E-05 1012 0.169E-02 90 F= -.14286479E+04 E0= -.14286639E+04 d E =-.760233E-03 curvature: -2.32 expect dE=-0.842E-02 dE for cont linesearch -0.421E-05 trial: gam= 1.14962 g(F)= 0.362E-02 g(S)= 0.000E+00 ort =-0.219E-03 (trialstep = 0.179E+00) search vector abs. value= 0.379E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864823960E+04 -0.34253E-03 -0.12249E-01 890 0.587E-01 0.776E-02 DAV: 2 -0.142864844079E+04 -0.20119E-03 -0.25593E-03 1012 0.757E-02 0.493E-02 DAV: 3 -0.142864842661E+04 0.14186E-04 -0.68223E-05 1052 0.169E-02 0.288E-02 DAV: 4 -0.142864842596E+04 0.64239E-06 -0.33631E-05 820 0.117E-02 91 F= -.14286484E+04 E0= -.14286644E+04 d E =-.531279E-03 trial-energy change: -0.000531 1 .order -0.000485 -0.000602 -0.000367 step: 0.2769(harm= 0.4581) dis= 0.00164 next Energy= -1428.648535 (dE=-0.640E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864855604E+04 -0.12943E-03 -0.37283E-02 890 0.323E-01 0.431E-02 DAV: 2 -0.142864861824E+04 -0.62204E-04 -0.78344E-04 1012 0.419E-02 0.272E-02 DAV: 3 -0.142864861389E+04 0.43559E-05 -0.18398E-05 684 0.934E-03 92 F= -.14286486E+04 E0= -.14286646E+04 d E =-.719201E-03 curvature: -1.49 expect dE=-0.237E-02 dE for cont linesearch -0.977E-04 ZBRENT: increasing intervall opt : 0.4737 next Energy= -1428.648829 (dE=-0.934E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864855373E+04 0.64515E-04 -0.14745E-01 890 0.644E-01 0.847E-02 DAV: 2 -0.142864878587E+04 -0.23214E-03 -0.29985E-03 1012 0.817E-02 0.544E-02 DAV: 3 -0.142864876892E+04 0.16950E-04 -0.82934E-05 1060 0.178E-02 0.310E-02 DAV: 4 -0.142864876807E+04 0.84701E-06 -0.38272E-05 876 0.124E-02 93 F= -.14286488E+04 E0= -.14286648E+04 d E =-.873386E-03 curvature: -3.29 expect dE=-0.952E-02 dE for cont linesearch -0.532E-05 trial: gam= 0.83164 g(F)= 0.290E-02 g(S)= 0.000E+00 ort =-0.248E-03 (trialstep = 0.238E+00) search vector abs. value= 0.287E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864903128E+04 -0.26236E-03 -0.16486E-01 890 0.681E-01 0.895E-02 DAV: 2 -0.142864930726E+04 -0.27598E-03 -0.35015E-03 1020 0.884E-02 0.569E-02 DAV: 3 -0.142864928730E+04 0.19962E-04 -0.92503E-05 1060 0.198E-02 0.329E-02 DAV: 4 -0.142864928679E+04 0.50890E-06 -0.44643E-05 940 0.133E-02 94 F= -.14286493E+04 E0= -.14286653E+04 d E =-.518717E-03 trial-energy change: -0.000519 1 .order -0.000460 -0.000639 -0.000282 step: 0.3184(harm= 0.4246) dis= 0.00161 next Energy= -1428.649337 (dE=-0.569E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864934961E+04 -0.62310E-04 -0.19188E-02 890 0.232E-01 0.323E-02 DAV: 2 -0.142864938268E+04 -0.33073E-04 -0.41169E-04 1028 0.305E-02 0.200E-02 DAV: 3 -0.142864938060E+04 0.20808E-05 -0.96114E-06 548 0.711E-03 95 F= -.14286494E+04 E0= -.14286654E+04 d E =-.612529E-03 curvature: -1.54 expect dE=-0.207E-02 dE for cont linesearch -0.464E-04 ZBRENT: increasing intervall opt : 0.4802 next Energy= -1428.649490 (dE=-0.722E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864933281E+04 0.49866E-04 -0.75674E-02 890 0.462E-01 0.616E-02 DAV: 2 -0.142864945446E+04 -0.12165E-03 -0.15682E-03 1020 0.592E-02 0.391E-02 DAV: 3 -0.142864944568E+04 0.87861E-05 -0.41521E-05 932 0.131E-02 96 F= -.14286494E+04 E0= -.14286655E+04 d E =-.677606E-03 curvature: -3.63 expect dE=-0.886E-02 dE for cont linesearch -0.202E-05 trial: gam= 0.88935 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.286E+00) search vector abs. value= 0.249E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864960451E+04 -0.15005E-03 -0.20617E-01 890 0.760E-01 0.100E-01 DAV: 2 -0.142864993733E+04 -0.33282E-03 -0.42661E-03 1012 0.974E-02 0.650E-02 DAV: 3 -0.142864991448E+04 0.22845E-04 -0.11596E-04 1060 0.215E-02 0.375E-02 DAV: 4 -0.142864991456E+04 -0.78675E-07 -0.53607E-05 1004 0.151E-02 97 F= -.14286499E+04 E0= -.14286659E+04 d E =-.468883E-03 trial-energy change: -0.000469 1 .order -0.000431 -0.000666 -0.000196 step: 0.4053(harm= 0.4053) dis= 0.00182 next Energy= -1428.649918 (dE=-0.472E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142864992903E+04 -0.14548E-04 -0.36224E-02 890 0.318E-01 0.432E-02 DAV: 2 -0.142864999099E+04 -0.61961E-04 -0.77584E-04 1012 0.418E-02 0.275E-02 DAV: 3 -0.142864998713E+04 0.38584E-05 -0.18800E-05 684 0.953E-03 98 F= -.14286500E+04 E0= -.14286660E+04 d E =-.541455E-03 curvature: -2.17 expect dE=-0.442E-02 dE for cont linesearch -0.104E-04 trial: gam= 0.61813 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.346E-03 (trialstep = 0.310E+00) search vector abs. value= 0.120E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142865030998E+04 -0.31899E-03 -0.12331E-01 890 0.588E-01 0.787E-02 DAV: 2 -0.142865050786E+04 -0.19789E-03 -0.26125E-03 1020 0.773E-02 0.497E-02 DAV: 3 -0.142865049284E+04 0.15021E-04 -0.81320E-05 1060 0.169E-02 0.286E-02 DAV: 4 -0.142865049233E+04 0.50771E-06 -0.35048E-05 844 0.122E-02 99 F= -.14286505E+04 E0= -.14286665E+04 d E =-.505202E-03 trial-energy change: -0.000505 1 .order -0.000480 -0.000698 -0.000262 step: 0.4955(harm= 0.4955) dis= 0.00165 next Energy= -1428.650545 (dE=-0.558E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142865054010E+04 -0.47260E-04 -0.44719E-02 890 0.354E-01 0.475E-02 DAV: 2 -0.142865061586E+04 -0.75764E-04 -0.97196E-04 1028 0.470E-02 0.296E-02 DAV: 3 -0.142865061014E+04 0.57219E-05 -0.25414E-05 796 0.102E-02 100 F= -.14286506E+04 E0= -.14286666E+04 d E =-.623011E-03 curvature: -1.32 expect dE=-0.203E-02 dE for cont linesearch -0.905E-05 trial: gam= 0.80437 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.287E-03 (trialstep = 0.347E+00) search vector abs. value= 0.976E-02