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 260 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.115500697033E+05 0.11550E+05 -0.58300E+05 2816 0.170E+03 DAV: 2 0.175520436379E+03 -0.11375E+05 -0.11024E+05 3776 0.374E+02 DAV: 3 -0.145874785557E+04 -0.16343E+04 -0.16280E+04 3392 0.143E+02 DAV: 4 -0.150420310966E+04 -0.45455E+02 -0.45279E+02 3456 0.265E+01 DAV: 5 -0.150702094800E+04 -0.28178E+01 -0.28162E+01 4800 0.450E+00 0.179E+02 DAV: 6 -0.134592172773E+04 0.16110E+03 -0.69670E+02 3424 0.298E+01 0.106E+02 DAV: 7 -0.134248099872E+04 0.34407E+01 -0.48430E+01 3680 0.943E+00 0.161E+01 DAV: 8 -0.134192078114E+04 0.56022E+00 -0.13211E+01 3392 0.357E+00 0.121E+01 DAV: 9 -0.134210740426E+04 -0.18662E+00 -0.36636E+01 3680 0.247E+00 0.597E+00 DAV: 10 -0.134179416630E+04 0.31324E+00 -0.87412E-01 3328 0.121E+00 0.392E+00 DAV: 11 -0.134146062987E+04 0.33354E+00 -0.10109E+00 3520 0.101E+00 0.441E+00 DAV: 12 -0.134137199965E+04 0.88630E-01 -0.39951E-01 3360 0.359E-01 0.265E+00 DAV: 13 -0.134127301285E+04 0.98987E-01 -0.75652E-01 3712 0.485E-01 0.309E+00 DAV: 14 -0.134124319776E+04 0.29815E-01 -0.58667E-02 3392 0.163E-01 0.256E+00 DAV: 15 -0.134122254605E+04 0.20652E-01 -0.74003E-02 3616 0.123E-01 0.220E+00 DAV: 16 -0.134121704615E+04 0.54999E-02 -0.15119E-01 3424 0.170E-01 0.307E+00 DAV: 17 -0.134136360352E+04 -0.14656E+00 -0.25466E+00 3424 0.422E-01 0.563E+00 DAV: 18 -0.134119138425E+04 0.17222E+00 -0.39217E-01 3264 0.249E-01 0.256E+00 DAV: 19 -0.134117325442E+04 0.18130E-01 -0.22181E-01 3488 0.221E-01 0.885E-01 DAV: 20 -0.134117992311E+04 -0.66687E-02 -0.49196E-02 3328 0.130E-01 0.661E-01 DAV: 21 -0.134118041547E+04 -0.49236E-03 -0.31093E-02 3456 0.864E-02 0.467E-01 DAV: 22 -0.134118555651E+04 -0.51410E-02 -0.59775E-03 3328 0.735E-02 0.621E-01 DAV: 23 -0.134118643894E+04 -0.88242E-03 -0.60225E-03 3264 0.818E-02 0.165E-01 DAV: 24 -0.134118815964E+04 -0.17207E-02 -0.30842E-03 3200 0.403E-02 0.136E-01 DAV: 25 -0.134118969071E+04 -0.15311E-02 -0.74590E-04 3008 0.237E-02 0.186E-01 DAV: 26 -0.134119083374E+04 -0.11430E-02 -0.21943E-03 2560 0.233E-02 0.341E-02 DAV: 27 -0.134119151220E+04 -0.67847E-03 -0.29766E-04 2208 0.105E-02 0.627E-02 DAV: 28 -0.134119207732E+04 -0.56512E-03 -0.18416E-04 2176 0.839E-03 0.571E-02 DAV: 29 -0.134119227451E+04 -0.19719E-03 -0.18957E-04 2208 0.668E-03 0.363E-02 DAV: 30 -0.134119245472E+04 -0.18021E-03 -0.46814E-05 2144 0.390E-03 0.154E-02 DAV: 31 -0.134119269705E+04 -0.24233E-03 -0.19392E-05 2144 0.353E-03 0.114E-02 DAV: 32 -0.134119281399E+04 -0.11694E-03 -0.38789E-06 2144 0.230E-03 0.888E-03 DAV: 33 -0.134119286695E+04 -0.52955E-04 -0.36471E-06 2176 0.157E-03 1 F= -.13632965E+04 E0= -.13632686E+04 d E =-.136330E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.495E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.495E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.133580889668E+04 0.53839E+01 -0.73090E+02 2816 0.340E+01 0.476E+01 DAV: 2 -0.133828102780E+04 -0.24721E+01 -0.35498E+01 3392 0.659E+00 0.112E+01 DAV: 3 -0.133864082643E+04 -0.35980E+00 -0.41504E+01 3296 0.318E+00 0.975E+00 DAV: 4 -0.133779900276E+04 0.84182E+00 -0.12616E+00 3360 0.160E+00 0.762E+00 DAV: 5 -0.134011584568E+04 -0.23168E+01 -0.32254E+01 3680 0.307E+00 0.113E+01 DAV: 6 -0.133755136029E+04 0.25645E+01 -0.37595E+01 3296 0.219E+00 0.479E+00 DAV: 7 -0.133754210710E+04 0.92532E-02 -0.54991E+00 3456 0.111E+00 0.168E+00 DAV: 8 -0.133750573194E+04 0.36375E-01 -0.14023E-01 3232 0.470E-01 0.140E+00 DAV: 9 -0.133747047708E+04 0.35255E-01 -0.46135E-02 3232 0.306E-01 0.115E+00 DAV: 10 -0.133745063632E+04 0.19841E-01 -0.16790E-02 3424 0.175E-01 0.109E+00 DAV: 11 -0.133742136417E+04 0.29272E-01 -0.81265E-03 3360 0.203E-01 0.117E+00 DAV: 12 -0.133741364694E+04 0.77172E-02 -0.17379E-01 3520 0.196E-01 0.231E+00 DAV: 13 -0.133738501186E+04 0.28635E-01 -0.10952E-01 3488 0.132E-01 0.836E-01 DAV: 14 -0.133737004173E+04 0.14970E-01 -0.12769E-02 3264 0.103E-01 0.799E-01 DAV: 15 -0.133736300692E+04 0.70348E-02 -0.93699E-03 3456 0.780E-02 0.752E-01 DAV: 16 -0.133735087156E+04 0.12135E-01 -0.28735E-03 3232 0.812E-02 0.704E-01 DAV: 17 -0.133733446781E+04 0.16404E-01 -0.55272E-03 3328 0.116E-01 0.613E-01 DAV: 18 -0.133731812639E+04 0.16341E-01 -0.92223E-03 3296 0.145E-01 0.493E-01 DAV: 19 -0.133730913553E+04 0.89909E-02 -0.85783E-03 3328 0.116E-01 0.380E-01 DAV: 20 -0.133731000311E+04 -0.86757E-03 -0.11661E-03 3200 0.371E-02 0.409E-01 DAV: 21 -0.133730853442E+04 0.14687E-02 -0.77576E-04 2624 0.255E-02 0.426E-01 DAV: 22 -0.133730715166E+04 0.13828E-02 -0.42455E-04 2624 0.189E-02 0.379E-01 DAV: 23 -0.133730509229E+04 0.20594E-02 -0.17144E-02 3296 0.132E-01 0.487E-01 DAV: 24 -0.133730374852E+04 0.13438E-02 -0.35580E-03 3360 0.683E-02 0.449E-01 DAV: 25 -0.133730229662E+04 0.14519E-02 -0.17684E-03 3296 0.379E-02 0.330E-01 DAV: 26 -0.133730202327E+04 0.27335E-03 -0.54775E-04 2816 0.170E-02 0.267E-01 DAV: 27 -0.133730152500E+04 0.49827E-03 -0.13913E-03 2304 0.301E-02 0.154E-01 DAV: 28 -0.133730154540E+04 -0.20397E-04 -0.26755E-03 3008 0.287E-02 0.940E-02 DAV: 29 -0.133730182766E+04 -0.28226E-03 -0.14663E-03 2688 0.313E-02 0.127E-01 DAV: 30 -0.133730185490E+04 -0.27243E-04 -0.10373E-03 2304 0.153E-02 0.137E-01 DAV: 31 -0.133730209165E+04 -0.23674E-03 -0.34915E-04 2496 0.124E-02 0.191E-01 DAV: 32 -0.133730194736E+04 0.14428E-03 -0.32948E-04 2176 0.103E-02 0.109E-01 DAV: 33 -0.133730205890E+04 -0.11153E-03 -0.87544E-05 2112 0.688E-03 0.135E-01 DAV: 34 -0.133730201329E+04 0.45607E-04 -0.30218E-04 2176 0.965E-03 2 F= -.13593812E+04 E0= -.13593594E+04 d E =0.391530E+01 trial-energy change: 3.915301 1 .order 4.860876 -4.952917 14.674669 step: 0.3147(harm= 0.2523) dis= 0.03686 next Energy= -1364.105288 (dE=-0.809E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134114699167E+04 -0.38449E+01 -0.34198E+02 2816 0.234E+01 0.315E+01 DAV: 2 -0.134295387091E+04 -0.18069E+01 -0.24023E+01 3360 0.490E+00 0.137E+01 DAV: 3 -0.134224662723E+04 0.70724E+00 -0.24685E+00 3360 0.184E+00 0.111E+01 DAV: 4 -0.134265829070E+04 -0.41166E+00 -0.12347E+01 3712 0.177E+00 0.943E+00 DAV: 5 -0.134296597152E+04 -0.30768E+00 -0.66801E+00 3488 0.140E+00 0.781E+00 DAV: 6 -0.134290057586E+04 0.65396E-01 -0.18043E-01 3264 0.450E-01 0.795E+00 DAV: 7 -0.134288141602E+04 0.19160E-01 -0.69571E-03 4288 0.756E-02 0.797E+00 DAV: 8 -0.134286639037E+04 0.15026E-01 -0.14563E-03 3200 0.436E-02 0.788E+00 DAV: 9 -0.134294290703E+04 -0.76517E-01 -0.66945E+00 3232 0.193E+00 0.833E+00 DAV: 10 -0.134249976943E+04 0.44314E+00 -0.30035E-01 3360 0.104E+00 0.690E+00 DAV: 11 -0.134219477985E+04 0.30499E+00 -0.23803E-01 3456 0.819E-01 0.474E+00 DAV: 12 -0.134214140673E+04 0.53373E-01 -0.11338E-01 3360 0.388E-01 0.450E+00 DAV: 13 -0.134209162434E+04 0.49782E-01 -0.44071E-02 3328 0.186E-01 0.399E+00 DAV: 14 -0.134208870640E+04 0.29179E-02 -0.22166E-01 3904 0.229E-01 0.420E+00 DAV: 15 -0.134205215474E+04 0.36552E-01 -0.70434E-02 3328 0.188E-01 0.332E+00 DAV: 16 -0.134203376740E+04 0.18387E-01 -0.54391E-02 3200 0.229E-01 0.246E+00 DAV: 17 -0.134201213370E+04 0.21634E-01 -0.19412E-02 3264 0.168E-01 0.171E+00 DAV: 18 -0.134201372227E+04 -0.15886E-02 -0.18317E-02 3232 0.122E-01 0.155E+00 DAV: 19 -0.134199985344E+04 0.13869E-01 -0.10690E-02 3264 0.125E-01 0.969E-01 DAV: 20 -0.134199176105E+04 0.80924E-02 -0.81797E-02 3360 0.181E-01 0.848E-01 DAV: 21 -0.134199089922E+04 0.86183E-03 -0.30891E-03 3328 0.627E-02 0.727E-01 DAV: 22 -0.134198923070E+04 0.16685E-02 -0.81392E-04 2272 0.175E-02 0.529E-01 DAV: 23 -0.134198908721E+04 0.14348E-03 -0.60063E-03 3104 0.547E-02 0.947E-01 DAV: 24 -0.134199839968E+04 -0.93125E-02 -0.47504E-03 3392 0.571E-02 0.177E+00 DAV: 25 -0.134199808551E+04 0.31417E-03 -0.10964E-03 3104 0.359E-02 0.181E+00 DAV: 26 -0.134199324081E+04 0.48447E-02 -0.16833E-03 3136 0.358E-02 0.149E+00 DAV: 27 -0.134199359063E+04 -0.34982E-03 -0.14827E-03 2944 0.265E-02 0.153E+00 DAV: 28 -0.134198728571E+04 0.63049E-02 -0.70170E-03 3168 0.607E-02 0.943E-01 DAV: 29 -0.134198631003E+04 0.97568E-03 -0.40788E-03 3040 0.389E-02 0.788E-01 DAV: 30 -0.134198586652E+04 0.44351E-03 -0.69382E-04 2432 0.169E-02 0.711E-01 DAV: 31 -0.134198569380E+04 0.17272E-03 -0.63800E-05 2112 0.810E-03 0.683E-01 DAV: 32 -0.134198536963E+04 0.32417E-03 -0.80452E-05 2144 0.989E-03 0.625E-01 DAV: 33 -0.134198429774E+04 0.10719E-02 -0.31268E-03 3072 0.337E-02 0.424E-01 DAV: 34 -0.134198402113E+04 0.27660E-03 -0.37121E-04 2944 0.228E-02 0.331E-01 DAV: 35 -0.134198393450E+04 0.86628E-04 -0.20970E-04 2176 0.122E-02 3 F= -.13640806E+04 E0= -.13640555E+04 d E =-.784107E+00 curvature: -0.13 expect dE=-0.208E+00 dE for cont linesearch -0.103E-03 trial: gam= 0.34836 g(F)= 0.166E+01 g(S)= 0.000E+00 ort =-0.639E-01 (trialstep = 0.863E+00) search vector abs. value= 0.222E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134279705825E+04 -0.81304E+00 -0.15132E+02 2816 0.161E+01 0.481E+00 DAV: 2 -0.134353918023E+04 -0.74212E+00 -0.10351E+01 3296 0.288E+00 0.525E+00 DAV: 3 -0.134325916197E+04 0.28002E+00 -0.87783E+00 3520 0.152E+00 0.267E+00 DAV: 4 -0.134314049599E+04 0.11867E+00 -0.14133E-01 3296 0.539E-01 0.193E+00 DAV: 5 -0.134310320518E+04 0.37291E-01 -0.11821E+00 3264 0.739E-01 0.220E+00 DAV: 6 -0.134307632509E+04 0.26880E-01 -0.20391E-01 3264 0.264E-01 0.166E+00 DAV: 7 -0.134305513342E+04 0.21192E-01 -0.14733E-01 3552 0.165E-01 0.141E+00 DAV: 8 -0.134305080674E+04 0.43267E-02 -0.47283E-02 3328 0.102E-01 0.823E-01 DAV: 9 -0.134304445059E+04 0.63562E-02 -0.28641E-02 3232 0.811E-02 0.464E-01 DAV: 10 -0.134304298886E+04 0.14617E-02 -0.56384E-03 3296 0.902E-02 0.235E-01 DAV: 11 -0.134304280594E+04 0.18292E-03 -0.14374E-03 3104 0.600E-02 0.207E-01 DAV: 12 -0.134304231953E+04 0.48641E-03 -0.42285E-04 2592 0.269E-02 0.450E-02 DAV: 13 -0.134304234924E+04 -0.29704E-04 -0.15909E-04 2240 0.143E-02 4 F= -.13651402E+04 E0= -.13651180E+04 d E =-.105953E+01 trial-energy change: -1.059531 1 .order -1.051546 -1.414612 -0.688480 step: 1.5923(harm= 1.6811) dis= 0.21715 next Energy= -1365.435953 (dE=-0.136E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134314962661E+04 -0.10731E+00 -0.10786E+02 2816 0.136E+01 0.395E+00 DAV: 2 -0.134353092539E+04 -0.38130E+00 -0.51359E+00 3296 0.232E+00 0.409E+00 DAV: 3 -0.134348488589E+04 0.46039E-01 -0.64874E+00 3680 0.118E+00 0.215E+00 DAV: 4 -0.134341639779E+04 0.68488E-01 -0.10647E-01 3360 0.432E-01 0.148E+00 DAV: 5 -0.134335677161E+04 0.59626E-01 -0.75446E-02 3296 0.513E-01 0.158E+00 DAV: 6 -0.134334577800E+04 0.10994E-01 -0.27190E-02 3296 0.177E-01 0.835E-01 DAV: 7 -0.134334742421E+04 -0.16462E-02 -0.10694E-02 3424 0.137E-01 0.946E-01 DAV: 8 -0.134334963586E+04 -0.22116E-02 -0.24975E-02 3552 0.201E-01 0.638E-01 DAV: 9 -0.134334144995E+04 0.81859E-02 -0.56707E-03 3264 0.944E-02 0.447E-01 DAV: 10 -0.134333875550E+04 0.26945E-02 -0.10379E-02 3296 0.104E-01 0.310E-01 DAV: 11 -0.134333818127E+04 0.57423E-03 -0.15757E-03 3040 0.382E-02 0.121E-01 DAV: 12 -0.134333814153E+04 0.39739E-04 -0.30701E-04 2560 0.188E-02 5 F= -.13654273E+04 E0= -.13654101E+04 d E =-.134663E+01 curvature: -1.12 expect dE=-0.374E+01 dE for cont linesearch -0.219E-03 trial: gam= 1.92649 g(F)= 0.332E+01 g(S)= 0.000E+00 ort =-0.208E-01 (trialstep = 0.195E+00) search vector abs. value= 0.115E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134376581886E+04 -0.42764E+00 -0.40368E+01 2816 0.833E+00 0.329E+00 DAV: 2 -0.134395853181E+04 -0.19271E+00 -0.24171E+00 3264 0.152E+00 0.290E+00 DAV: 3 -0.134392684955E+04 0.31682E-01 -0.29379E+00 3808 0.906E-01 0.140E+00 DAV: 4 -0.134388472554E+04 0.42124E-01 -0.57412E-02 3328 0.328E-01 0.100E+00 DAV: 5 -0.134385014932E+04 0.34576E-01 -0.44169E-02 3232 0.329E-01 0.503E-01 DAV: 6 -0.134384904467E+04 0.11046E-02 -0.51479E-02 3296 0.169E-01 0.404E-01 DAV: 7 -0.134384668355E+04 0.23611E-02 -0.50932E-03 3296 0.113E-01 0.394E-01 DAV: 8 -0.134384727443E+04 -0.59087E-03 -0.14870E-02 3200 0.931E-02 0.319E-01 DAV: 9 -0.134384565842E+04 0.16160E-02 -0.33190E-03 3104 0.455E-02 0.114E-01 DAV: 10 -0.134384565657E+04 0.18466E-05 -0.94247E-04 3104 0.424E-02 6 F= -.13659214E+04 E0= -.13659058E+04 d E =-.494099E+00 trial-energy change: -0.494099 1 .order -0.493874 -0.640353 -0.347396 step: 0.4262(harm= 0.4262) dis= 0.11826 next Energy= -1366.127110 (dE=-0.700E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134395658302E+04 -0.11092E+00 -0.56807E+01 2816 0.988E+00 0.383E+00 DAV: 2 -0.134412880999E+04 -0.17223E+00 -0.19665E+00 3296 0.173E+00 0.237E+00 DAV: 3 -0.134416496658E+04 -0.36157E-01 -0.17687E+00 3744 0.988E-01 0.139E+00 DAV: 4 -0.134412259317E+04 0.42373E-01 -0.76757E-02 3424 0.372E-01 0.916E-01 DAV: 5 -0.134408474653E+04 0.37847E-01 -0.49168E-02 3424 0.386E-01 0.480E-01 DAV: 6 -0.134407582865E+04 0.89179E-02 -0.14846E-02 3264 0.265E-01 0.432E-01 DAV: 7 -0.134407573097E+04 0.97679E-04 -0.13454E-02 3168 0.132E-01 0.225E-01 DAV: 8 -0.134407460146E+04 0.11295E-02 -0.10215E-03 3104 0.424E-02 0.142E-01 DAV: 9 -0.134407411108E+04 0.49037E-03 -0.65834E-04 2880 0.428E-02 0.531E-02 DAV: 10 -0.134407427673E+04 -0.16565E-03 -0.43723E-04 2944 0.306E-02 0.432E-02 DAV: 11 -0.134407441546E+04 -0.13872E-03 -0.10549E-04 2272 0.158E-02 0.485E-02 DAV: 12 -0.134407457243E+04 -0.15698E-03 -0.51226E-05 2176 0.118E-02 0.140E-02 DAV: 13 -0.134407479368E+04 -0.22124E-03 -0.47786E-05 2240 0.986E-03 0.972E-03 DAV: 14 -0.134407493472E+04 -0.14105E-03 -0.20961E-05 2176 0.629E-03 0.843E-03 DAV: 15 -0.134407506395E+04 -0.12922E-03 -0.14263E-05 2176 0.502E-03 0.417E-03 DAV: 16 -0.134407516274E+04 -0.98792E-04 -0.94902E-06 2176 0.336E-03 7 F= -.13661295E+04 E0= -.13661187E+04 d E =-.702204E+00 curvature: -0.74 expect dE=-0.129E+01 dE for cont linesearch -0.623E-05 trial: gam= 0.44267 g(F)= 0.174E+01 g(S)= 0.000E+00 ort =-0.980E-02 (trialstep = 0.241E+00) search vector abs. value= 0.398E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134437395465E+04 -0.29889E+00 -0.33691E+01 2816 0.748E+00 0.363E+00 DAV: 2 -0.134446537449E+04 -0.91420E-01 -0.10046E+00 3328 0.128E+00 0.232E+00 DAV: 3 -0.134449315011E+04 -0.27776E-01 -0.90414E-01 3776 0.817E-01 0.129E+00 DAV: 4 -0.134446044378E+04 0.32706E-01 -0.58690E-02 3328 0.319E-01 0.785E-01 DAV: 5 -0.134443406459E+04 0.26379E-01 -0.53926E-02 3200 0.383E-01 0.304E-01 DAV: 6 -0.134443401386E+04 0.50731E-04 -0.12946E-02 3328 0.178E-01 0.403E-01 DAV: 7 -0.134443442576E+04 -0.41190E-03 -0.41149E-03 3168 0.121E-01 0.220E-01 DAV: 8 -0.134443305148E+04 0.13743E-02 -0.72633E-04 3008 0.406E-02 0.128E-01 DAV: 9 -0.134443255835E+04 0.49314E-03 -0.28160E-04 3072 0.573E-02 0.112E-01 DAV: 10 -0.134443251063E+04 0.47716E-04 -0.27521E-04 2784 0.296E-02 8 F= -.13664646E+04 E0= -.13664572E+04 d E =-.335173E+00 trial-energy change: -0.335173 1 .order -0.335187 -0.418419 -0.251954 step: 0.6063(harm= 0.6063) dis= 0.05748 next Energy= -1366.655326 (dE=-0.526E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134450110112E+04 -0.68543E-01 -0.77313E+01 2816 0.114E+01 0.575E+00 DAV: 2 -0.134467472458E+04 -0.17362E+00 -0.22517E+00 3360 0.188E+00 0.250E+00 DAV: 3 -0.134465580873E+04 0.18916E-01 -0.85278E-02 3424 0.488E-01 0.118E+00 DAV: 4 -0.134464857930E+04 0.72294E-02 -0.53103E-02 3296 0.346E-01 0.708E-01 DAV: 5 -0.134464824864E+04 0.33066E-03 -0.16462E-02 3328 0.219E-01 0.307E-01 DAV: 6 -0.134464544726E+04 0.28014E-02 -0.35073E-03 3264 0.113E-01 0.137E-01 DAV: 7 -0.134464525744E+04 0.18981E-03 -0.13703E-03 3200 0.574E-02 0.957E-02 DAV: 8 -0.134464526578E+04 -0.83402E-05 -0.41822E-04 3008 0.283E-02 9 F= -.13666417E+04 E0= -.13666370E+04 d E =-.512239E+00 curvature: -0.70 expect dE=-0.112E+01 dE for cont linesearch -0.124E-02 trial: gam= 0.96980 g(F)= 0.162E+01 g(S)= 0.000E+00 ort =-0.841E-01 (trialstep = 0.241E+00) search vector abs. value= 0.519E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134488700704E+04 -0.24175E+00 -0.39728E+01 2816 0.819E+00 0.219E+00 DAV: 2 -0.134497124883E+04 -0.84242E-01 -0.11224E+00 3424 0.135E+00 0.107E+00 DAV: 3 -0.134496320951E+04 0.80393E-02 -0.35422E-02 3520 0.266E-01 0.579E-01 DAV: 4 -0.134495992638E+04 0.32831E-02 -0.15743E-02 3296 0.176E-01 0.256E-01 DAV: 5 -0.134495945247E+04 0.47392E-03 -0.29824E-03 3552 0.968E-02 0.908E-02 DAV: 6 -0.134495945872E+04 -0.62485E-05 -0.73920E-04 3296 0.418E-02 10 F= -.13669392E+04 E0= -.13669375E+04 d E =-.297447E+00 trial-energy change: -0.297447 1 .order -0.297573 -0.369179 -0.225967 step: 0.6205(harm= 0.6205) dis= 0.05326 next Energy= -1367.117548 (dE=-0.476E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134498318695E+04 -0.23734E-01 -0.98875E+01 2816 0.129E+01 0.348E+00 DAV: 2 -0.134519190187E+04 -0.20871E+00 -0.27899E+00 3392 0.212E+00 0.164E+00 DAV: 3 -0.134517050026E+04 0.21402E-01 -0.85270E-02 3456 0.422E-01 0.915E-01 DAV: 4 -0.134516038723E+04 0.10113E-01 -0.40791E-02 3264 0.305E-01 0.389E-01 DAV: 5 -0.134515817513E+04 0.22121E-02 -0.89773E-03 3552 0.178E-01 0.148E-01 DAV: 6 -0.134515764275E+04 0.53238E-03 -0.22158E-03 3360 0.891E-02 0.810E-02 DAV: 7 -0.134515744001E+04 0.20274E-03 -0.38058E-04 3232 0.536E-02 0.471E-02 DAV: 8 -0.134515746629E+04 -0.26274E-04 -0.18234E-04 2656 0.498E-02 11 F= -.13671082E+04 E0= -.13671082E+04 d E =-.466450E+00 curvature: -1.05 expect dE=-0.156E+01 dE for cont linesearch -0.584E-03 trial: gam= 0.82340 g(F)= 0.148E+01 g(S)= 0.000E+00 ort =-0.537E-01 (trialstep = 0.317E+00) search vector abs. value= 0.491E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134536362650E+04 -0.20619E+00 -0.65901E+01 2816 0.106E+01 0.364E+00 DAV: 2 -0.134551920280E+04 -0.15558E+00 -0.19929E+00 3456 0.177E+00 0.222E+00 DAV: 3 -0.134550321803E+04 0.15985E-01 -0.57028E-02 3520 0.353E-01 0.133E+00 DAV: 4 -0.134549759382E+04 0.56242E-02 -0.47400E-02 3264 0.323E-01 0.370E-01 DAV: 5 -0.134549683157E+04 0.76226E-03 -0.10404E-02 3424 0.164E-01 0.175E-01 DAV: 6 -0.134549674051E+04 0.91057E-04 -0.19889E-03 3200 0.651E-02 0.869E-02 DAV: 7 -0.134549673894E+04 0.15637E-05 -0.20731E-04 2720 0.374E-02 12 F= -.13674328E+04 E0= -.13674328E+04 d E =-.324642E+00 trial-energy change: -0.324642 1 .order -0.327760 -0.455134 -0.200387 step: 0.6066(harm= 0.5658) dis= 0.04113 next Energy= -1367.522119 (dE=-0.414E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134547500919E+04 0.21731E-01 -0.55243E+01 2816 0.967E+00 0.331E+00 DAV: 2 -0.134560498225E+04 -0.12997E+00 -0.16678E+00 3360 0.162E+00 0.199E+00 DAV: 3 -0.134559178995E+04 0.13192E-01 -0.48276E-02 3552 0.325E-01 0.117E+00 DAV: 4 -0.134558695022E+04 0.48397E-02 -0.38649E-02 3264 0.294E-01 0.340E-01 DAV: 5 -0.134558633254E+04 0.61769E-03 -0.85017E-03 3328 0.149E-01 0.162E-01 DAV: 6 -0.134558626615E+04 0.66389E-04 -0.19149E-03 3232 0.639E-02 0.791E-02 DAV: 7 -0.134558628111E+04 -0.14962E-04 -0.20145E-04 2848 0.375E-02 13 F= -.13675073E+04 E0= -.13675073E+04 d E =-.399192E+00 curvature: -0.94 expect dE=-0.103E+01 dE for cont linesearch -0.199E-02 trial: gam= 0.73926 g(F)= 0.110E+01 g(S)= 0.000E+00 ort =-0.102E+00 (trialstep = 0.375E+00) search vector abs. value= 0.363E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134575156797E+04 -0.16530E+00 -0.63971E+01 2816 0.104E+01 0.284E+00 DAV: 2 -0.134589584091E+04 -0.14427E+00 -0.17347E+00 3328 0.165E+00 0.137E+00 DAV: 3 -0.134588535744E+04 0.10483E-01 -0.45976E-02 3520 0.312E-01 0.893E-01 DAV: 4 -0.134588016606E+04 0.51914E-02 -0.28155E-02 3264 0.268E-01 0.303E-01 DAV: 5 -0.134587992537E+04 0.24069E-03 -0.63311E-03 3424 0.134E-01 0.138E-01 DAV: 6 -0.134587989795E+04 0.27417E-04 -0.17875E-03 3232 0.601E-02 0.812E-02 DAV: 7 -0.134587992283E+04 -0.24874E-04 -0.15777E-04 2656 0.320E-02 14 F= -.13677819E+04 E0= -.13677819E+04 d E =-.274589E+00 trial-energy change: -0.274589 1 .order -0.277268 -0.383495 -0.171042 step: 0.7283(harm= 0.6763) dis= 0.04546 next Energy= -1367.860408 (dE=-0.353E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134585204603E+04 0.27852E-01 -0.57020E+01 2816 0.980E+00 0.269E+00 DAV: 2 -0.134598047836E+04 -0.12843E+00 -0.15418E+00 3328 0.155E+00 0.129E+00 DAV: 3 -0.134597094472E+04 0.95336E-02 -0.40509E-02 3520 0.293E-01 0.824E-01 DAV: 4 -0.134596635738E+04 0.45873E-02 -0.24207E-02 3264 0.246E-01 0.277E-01 DAV: 5 -0.134596613500E+04 0.22238E-03 -0.52797E-03 3296 0.124E-01 0.128E-01 DAV: 6 -0.134596611141E+04 0.23589E-04 -0.15803E-03 3264 0.563E-02 0.742E-02 DAV: 7 -0.134596612841E+04 -0.17001E-04 -0.13152E-04 2464 0.292E-02 15 F= -.13678486E+04 E0= -.13678486E+04 d E =-.341228E+00 curvature: -1.16 expect dE=-0.170E+01 dE for cont linesearch -0.186E-02 trial: gam= 1.29208 g(F)= 0.146E+01 g(S)= 0.000E+00 ort =-0.762E-01 (trialstep = 0.221E+00) search vector abs. value= 0.733E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134613894193E+04 -0.17283E+00 -0.42209E+01 2816 0.838E+00 0.260E+00 DAV: 2 -0.134623645547E+04 -0.97514E-01 -0.11195E+00 3264 0.130E+00 0.109E+00 DAV: 3 -0.134623022129E+04 0.62342E-02 -0.29544E-02 3520 0.248E-01 0.578E-01 DAV: 4 -0.134622813063E+04 0.20907E-02 -0.13341E-02 3232 0.181E-01 0.203E-01 DAV: 5 -0.134622811613E+04 0.14494E-04 -0.24667E-03 3296 0.835E-02 0.109E-01 DAV: 6 -0.134622815341E+04 -0.37282E-04 -0.71815E-04 3168 0.408E-02 16 F= -.13680936E+04 E0= -.13680936E+04 d E =-.245061E+00 trial-energy change: -0.245061 1 .order -0.245070 -0.300129 -0.190012 step: 0.6021(harm= 0.6021) dis= 0.05410 next Energy= -1368.257582 (dE=-0.409E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134615729027E+04 0.70826E-01 -0.12573E+02 2816 0.145E+01 0.458E+00 DAV: 2 -0.134645097653E+04 -0.29369E+00 -0.33701E+00 3264 0.226E+00 0.187E+00 DAV: 3 -0.134643174063E+04 0.19236E-01 -0.90402E-02 3552 0.435E-01 0.974E-01 DAV: 4 -0.134642531709E+04 0.64235E-02 -0.38959E-02 3264 0.306E-01 0.346E-01 DAV: 5 -0.134642506838E+04 0.24872E-03 -0.69269E-03 3424 0.142E-01 0.179E-01 DAV: 6 -0.134642505983E+04 0.85483E-05 -0.19560E-03 3296 0.666E-02 0.104E-01 DAV: 7 -0.134642506336E+04 -0.35313E-05 -0.21210E-04 2720 0.359E-02 17 F= -.13682595E+04 E0= -.13682595E+04 d E =-.410943E+00 curvature: -1.62 expect dE=-0.116E+01 dE for cont linesearch -0.361E-05 trial: gam= 0.40667 g(F)= 0.715E+00 g(S)= 0.000E+00 ort = 0.404E-02 (trialstep = 0.297E+00) search vector abs. value= 0.193E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134654148278E+04 -0.11642E+00 -0.19991E+01 2816 0.583E+00 0.208E+00 DAV: 2 -0.134658827782E+04 -0.46795E-01 -0.56665E-01 3360 0.959E-01 0.933E-01 DAV: 3 -0.134658360879E+04 0.46690E-02 -0.16281E-02 3424 0.194E-01 0.500E-01 DAV: 4 -0.134658237654E+04 0.12323E-02 -0.78881E-03 3328 0.142E-01 0.141E-01 DAV: 5 -0.134658245295E+04 -0.76412E-04 -0.16516E-03 3392 0.648E-02 0.794E-02 DAV: 6 -0.134658248945E+04 -0.36495E-04 -0.29283E-04 3168 0.241E-02 18 F= -.13684123E+04 E0= -.13684123E+04 d E =-.152807E+00 trial-energy change: -0.152807 1 .order -0.152700 -0.212855 -0.092545 step: 0.5257(harm= 0.5257) dis= 0.02176 next Energy= -1368.447811 (dE=-0.188E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134659706125E+04 -0.14608E-01 -0.11827E+01 2880 0.449E+00 0.159E+00 DAV: 2 -0.134662466074E+04 -0.27599E-01 -0.33465E-01 3360 0.739E-01 0.727E-01 DAV: 3 -0.134662189954E+04 0.27612E-02 -0.95053E-03 3456 0.149E-01 0.400E-01 DAV: 4 -0.134662106722E+04 0.83233E-03 -0.46490E-03 3360 0.113E-01 0.110E-01 DAV: 5 -0.134662110264E+04 -0.35427E-04 -0.10651E-03 3360 0.520E-02 0.637E-02 DAV: 6 -0.134662111361E+04 -0.10962E-04 -0.16590E-04 2688 0.188E-02 19 F= -.13684472E+04 E0= -.13684472E+04 d E =-.187726E+00 curvature: -0.71 expect dE=-0.473E+00 dE for cont linesearch -0.367E-05 trial: gam= 0.96631 g(F)= 0.668E+00 g(S)= 0.000E+00 ort =-0.316E-02 (trialstep = 0.269E+00) search vector abs. value= 0.246E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134673519841E+04 -0.11410E+00 -0.16144E+01 2816 0.521E+00 0.165E+00 DAV: 2 -0.134677445678E+04 -0.39258E-01 -0.44601E-01 3296 0.846E-01 0.597E-01 DAV: 3 -0.134677216391E+04 0.22929E-02 -0.10943E-02 3520 0.150E-01 0.349E-01 DAV: 4 -0.134677147904E+04 0.68487E-03 -0.60468E-03 3168 0.116E-01 0.116E-01 DAV: 5 -0.134677149996E+04 -0.20925E-04 -0.10913E-03 3488 0.510E-02 0.687E-02 DAV: 6 -0.134677151850E+04 -0.18541E-04 -0.27384E-04 3072 0.229E-02 20 F= -.13685989E+04 E0= -.13685989E+04 d E =-.151608E+00 trial-energy change: -0.151608 1 .order -0.150736 -0.178547 -0.122924 step: 0.7398(harm= 0.8620) dis= 0.04094 next Energy= -1368.711427 (dE=-0.264E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134678997665E+04 -0.18477E-01 -0.49714E+01 2816 0.915E+00 0.293E+00 DAV: 2 -0.134691153088E+04 -0.12155E+00 -0.13840E+00 3296 0.149E+00 0.104E+00 DAV: 3 -0.134690421795E+04 0.73129E-02 -0.34065E-02 3520 0.266E-01 0.614E-01 DAV: 4 -0.134690179523E+04 0.24227E-02 -0.18489E-02 3264 0.206E-01 0.208E-01 DAV: 5 -0.134690178166E+04 0.13561E-04 -0.34692E-03 3488 0.920E-02 0.121E-01 DAV: 6 -0.134690177115E+04 0.10518E-04 -0.84746E-04 3072 0.411E-02 21 F= -.13687305E+04 E0= -.13687305E+04 d E =-.283241E+00 curvature: -1.53 expect dE=-0.971E+00 dE for cont linesearch -0.556E-02 trial: gam= 0.78745 g(F)= 0.635E+00 g(S)= 0.000E+00 ort = 0.946E-01 (trialstep = 0.363E+00) search vector abs. value= 0.231E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134701091832E+04 -0.10914E+00 -0.24346E+01 2816 0.661E+00 0.221E+00 DAV: 2 -0.134707090399E+04 -0.59986E-01 -0.72739E-01 3360 0.113E+00 0.111E+00 DAV: 3 -0.134706585331E+04 0.50507E-02 -0.24387E-02 3520 0.234E-01 0.643E-01 DAV: 4 -0.134706431496E+04 0.15383E-02 -0.13645E-02 3232 0.172E-01 0.191E-01 DAV: 5 -0.134706425249E+04 0.62471E-04 -0.27108E-03 3392 0.834E-02 0.101E-01 DAV: 6 -0.134706427296E+04 -0.20471E-04 -0.69941E-04 3168 0.359E-02 22 F= -.13689048E+04 E0= -.13689048E+04 d E =-.174365E+00 trial-energy change: -0.174365 1 .order -0.173716 -0.257344 -0.090087 step: 0.5515(harm= 0.5582) dis= 0.03155 next Energy= -1368.928371 (dE=-0.198E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134706853298E+04 -0.42805E-02 -0.65953E+00 2816 0.344E+00 0.115E+00 DAV: 2 -0.134708482916E+04 -0.16296E-01 -0.19716E-01 3392 0.586E-01 0.561E-01 DAV: 3 -0.134708343254E+04 0.13966E-02 -0.65911E-03 3488 0.122E-01 0.319E-01 DAV: 4 -0.134708303897E+04 0.39357E-03 -0.34179E-03 3328 0.875E-02 0.957E-02 DAV: 5 -0.134708303938E+04 -0.40783E-06 -0.72322E-04 3424 0.431E-02 23 F= -.13689296E+04 E0= -.13689296E+04 d E =-.199090E+00 curvature: -0.91 expect dE=-0.375E+00 dE for cont linesearch -0.615E-04 trial: gam= 0.81929 g(F)= 0.412E+00 g(S)= 0.000E+00 ort = 0.125E-01 (trialstep = 0.401E+00) search vector abs. value= 0.198E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134714465166E+04 -0.61613E-01 -0.24775E+01 2816 0.653E+00 0.182E+00 DAV: 2 -0.134720582132E+04 -0.61170E-01 -0.70415E-01 3232 0.108E+00 0.836E-01 DAV: 3 -0.134720216414E+04 0.36572E-02 -0.19195E-02 3552 0.202E-01 0.501E-01 DAV: 4 -0.134720097736E+04 0.11868E-02 -0.14709E-02 3296 0.176E-01 0.175E-01 DAV: 5 -0.134720088655E+04 0.90814E-04 -0.27584E-03 3552 0.790E-02 0.978E-02 DAV: 6 -0.134720087778E+04 0.87710E-05 -0.70334E-04 3104 0.359E-02 24 F= -.13690598E+04 E0= -.13690598E+04 d E =-.130266E+00 trial-energy change: -0.130266 1 .order -0.130220 -0.169264 -0.091176 step: 0.8682(harm= 0.8682) dis= 0.05157 next Energy= -1369.113023 (dE=-0.183E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134716697026E+04 0.33916E-01 -0.33792E+01 2816 0.763E+00 0.213E+00 DAV: 2 -0.134725029604E+04 -0.83326E-01 -0.95905E-01 3232 0.126E+00 0.972E-01 DAV: 3 -0.134724531775E+04 0.49783E-02 -0.26026E-02 3552 0.235E-01 0.581E-01 DAV: 4 -0.134724360455E+04 0.17132E-02 -0.19487E-02 3264 0.204E-01 0.202E-01 DAV: 5 -0.134724349598E+04 0.10857E-03 -0.36230E-03 3488 0.915E-02 0.114E-01 DAV: 6 -0.134724348238E+04 0.13601E-04 -0.10014E-03 3200 0.429E-02 0.521E-02 DAV: 7 -0.134724349968E+04 -0.17303E-04 -0.93861E-05 2336 0.214E-02 25 F= -.13691162E+04 E0= -.13691162E+04 d E =-.186584E+00 curvature: -2.04 expect dE=-0.133E+01 dE for cont linesearch -0.154E-03 trial: gam= 1.41398 g(F)= 0.653E+00 g(S)= 0.000E+00 ort = 0.122E-01 (trialstep = 0.211E+00) search vector abs. value= 0.465E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134732104724E+04 -0.77565E-01 -0.16644E+01 2816 0.533E+00 0.131E+00 DAV: 2 -0.134736136453E+04 -0.40317E-01 -0.46387E-01 3264 0.878E-01 0.642E-01 DAV: 3 -0.134735946747E+04 0.18971E-02 -0.12283E-02 3584 0.161E-01 0.387E-01 DAV: 4 -0.134735871930E+04 0.74817E-03 -0.72855E-03 3264 0.128E-01 0.146E-01 DAV: 5 -0.134735873264E+04 -0.13335E-04 -0.13422E-03 3456 0.572E-02 0.747E-02 DAV: 6 -0.134735876702E+04 -0.34387E-04 -0.35074E-04 2912 0.266E-02 26 F= -.13692362E+04 E0= -.13692362E+04 d E =-.120060E+00 trial-energy change: -0.120060 1 .order -0.119078 -0.141144 -0.097013 step: 0.5534(harm= 0.6737) dis= 0.05469 next Energy= -1369.319393 (dE=-0.203E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134735234998E+04 0.63827E-02 -0.44040E+01 2816 0.867E+00 0.216E+00 DAV: 2 -0.134745921028E+04 -0.10686E+00 -0.12307E+00 3232 0.143E+00 0.104E+00 DAV: 3 -0.134745406540E+04 0.51449E-02 -0.32533E-02 3584 0.263E-01 0.626E-01 DAV: 4 -0.134745197981E+04 0.20856E-02 -0.19256E-02 3200 0.207E-01 0.235E-01 DAV: 5 -0.134745194889E+04 0.30918E-04 -0.34893E-03 3456 0.922E-02 0.121E-01 DAV: 6 -0.134745198787E+04 -0.38974E-04 -0.93951E-04 3136 0.431E-02 27 F= -.13693364E+04 E0= -.13693364E+04 d E =-.220222E+00 curvature: -2.18 expect dE=-0.795E+00 dE for cont linesearch -0.589E-02 ZBRENT: extrapolating opt : 0.6636 next Energy= -1369.342554 (dE=-0.226E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134744637548E+04 0.55734E-02 -0.45658E+00 2880 0.279E+00 0.702E-01 DAV: 2 -0.134745752288E+04 -0.11147E-01 -0.12810E-01 3232 0.461E-01 0.334E-01 DAV: 3 -0.134745703857E+04 0.48430E-03 -0.33686E-03 3552 0.844E-02 0.204E-01 DAV: 4 -0.134745687668E+04 0.16190E-03 -0.19817E-03 3200 0.674E-02 0.759E-02 DAV: 5 -0.134745690718E+04 -0.30504E-04 -0.37732E-04 3296 0.308E-02 28 F= -.13693433E+04 E0= -.13693433E+04 d E =-.227144E+00 curvature: -2.29 expect dE=-0.115E+01 dE for cont linesearch -0.224E-04 trial: gam= 0.76763 g(F)= 0.502E+00 g(S)= 0.000E+00 ort = 0.675E-02 (trialstep = 0.301E+00) search vector abs. value= 0.326E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134751756075E+04 -0.60684E-01 -0.23813E+01 2816 0.652E+00 0.203E+00 DAV: 2 -0.134757429437E+04 -0.56734E-01 -0.65389E-01 3296 0.106E+00 0.949E-01 DAV: 3 -0.134757050935E+04 0.37850E-02 -0.18212E-02 3584 0.199E-01 0.533E-01 DAV: 4 -0.134756959200E+04 0.91734E-03 -0.11029E-02 3200 0.154E-01 0.160E-01 DAV: 5 -0.134756957061E+04 0.21391E-04 -0.18990E-03 3456 0.698E-02 0.886E-02 DAV: 6 -0.134756960070E+04 -0.30086E-04 -0.51944E-04 3136 0.296E-02 29 F= -.13694568E+04 E0= -.13694568E+04 d E =-.113467E+00 trial-energy change: -0.113467 1 .order -0.113205 -0.152761 -0.073650 step: 0.5817(harm= 0.5817) dis= 0.05056 next Energy= -1369.490789 (dE=-0.147E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134755844516E+04 0.11125E-01 -0.20655E+01 2816 0.608E+00 0.191E+00 DAV: 2 -0.134760777933E+04 -0.49334E-01 -0.56853E-01 3296 0.989E-01 0.891E-01 DAV: 3 -0.134760446175E+04 0.33176E-02 -0.15857E-02 3584 0.184E-01 0.506E-01 DAV: 4 -0.134760357061E+04 0.89115E-03 -0.94308E-03 3200 0.144E-01 0.148E-01 DAV: 5 -0.134760356507E+04 0.55385E-05 -0.16771E-03 3488 0.658E-02 0.835E-02 DAV: 6 -0.134760359576E+04 -0.30697E-04 -0.45672E-04 3168 0.282E-02 30 F= -.13694912E+04 E0= -.13694912E+04 d E =-.147946E+00 curvature: -1.87 expect dE=-0.879E+00 dE for cont linesearch -0.447E-10 trial: gam= 0.91110 g(F)= 0.471E+00 g(S)= 0.000E+00 ort = 0.883E-05 (trialstep = 0.357E+00) search vector abs. value= 0.317E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134766954772E+04 -0.65983E-01 -0.28835E+01 2816 0.725E+00 0.188E+00 DAV: 2 -0.134773460645E+04 -0.65059E-01 -0.72186E-01 3232 0.112E+00 0.770E-01 DAV: 3 -0.134773121790E+04 0.33885E-02 -0.18555E-02 3520 0.201E-01 0.452E-01 DAV: 4 -0.134773027595E+04 0.94195E-03 -0.10173E-02 3168 0.154E-01 0.157E-01 DAV: 5 -0.134773033840E+04 -0.62449E-04 -0.18496E-03 3520 0.687E-02 0.838E-02 DAV: 6 -0.134773039793E+04 -0.59526E-04 -0.46323E-04 3104 0.283E-02 31 F= -.13696198E+04 E0= -.13696198E+04 d E =-.128541E+00 trial-energy change: -0.128541 1 .order -0.127988 -0.168222 -0.087755 step: 0.7172(harm= 0.7470) dis= 0.06618 next Energy= -1369.664550 (dE=-0.173E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134771492098E+04 0.15417E-01 -0.29233E+01 2816 0.730E+00 0.189E+00 DAV: 2 -0.134778081393E+04 -0.65893E-01 -0.73131E-01 3264 0.112E+00 0.773E-01 DAV: 3 -0.134777732430E+04 0.34896E-02 -0.18766E-02 3520 0.203E-01 0.452E-01 DAV: 4 -0.134777633095E+04 0.99335E-03 -0.10356E-02 3200 0.156E-01 0.155E-01 DAV: 5 -0.134777640094E+04 -0.69992E-04 -0.18990E-03 3520 0.698E-02 0.848E-02 DAV: 6 -0.134777647447E+04 -0.73527E-04 -0.48905E-04 3072 0.292E-02 32 F= -.13696675E+04 E0= -.13696675E+04 d E =-.176258E+00 curvature: -2.50 expect dE=-0.134E+01 dE for cont linesearch -0.197E-03 trial: gam= 1.09449 g(F)= 0.537E+00 g(S)= 0.000E+00 ort = 0.158E-01 (trialstep = 0.312E+00) search vector abs. value= 0.437E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134784250385E+04 -0.66103E-01 -0.31964E+01 2816 0.759E+00 0.195E+00 DAV: 2 -0.134790885794E+04 -0.66354E-01 -0.76338E-01 3328 0.114E+00 0.101E+00 DAV: 3 -0.134790437780E+04 0.44801E-02 -0.20682E-02 3456 0.220E-01 0.584E-01 DAV: 4 -0.134790311950E+04 0.12583E-02 -0.12289E-02 3232 0.177E-01 0.168E-01 DAV: 5 -0.134790314500E+04 -0.25493E-04 -0.24765E-03 3360 0.819E-02 0.905E-02 DAV: 6 -0.134790317452E+04 -0.29519E-04 -0.64699E-04 3168 0.363E-02 33 F= -.13697950E+04 E0= -.13697950E+04 d E =-.127459E+00 trial-energy change: -0.127459 1 .order -0.127123 -0.172697 -0.081550 step: 0.5902(harm= 0.5902) dis= 0.06643 next Energy= -1369.831110 (dE=-0.164E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134788986664E+04 0.13278E-01 -0.25560E+01 2880 0.678E+00 0.175E+00 DAV: 2 -0.134794272238E+04 -0.52856E-01 -0.60980E-01 3328 0.102E+00 0.891E-01 DAV: 3 -0.134793904911E+04 0.36733E-02 -0.16582E-02 3552 0.198E-01 0.514E-01 DAV: 4 -0.134793791635E+04 0.11328E-02 -0.95869E-03 3232 0.160E-01 0.147E-01 DAV: 5 -0.134793793228E+04 -0.15938E-04 -0.20713E-03 3360 0.754E-02 0.818E-02 DAV: 6 -0.134793794997E+04 -0.17689E-04 -0.51914E-04 3168 0.340E-02 34 F= -.13698306E+04 E0= -.13698306E+04 d E =-.163064E+00 curvature: -2.33 expect dE=-0.801E+00 dE for cont linesearch -0.438E-04 trial: gam= 0.69385 g(F)= 0.344E+00 g(S)= 0.000E+00 ort =-0.907E-02 (trialstep = 0.367E+00) search vector abs. value= 0.244E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134798094795E+04 -0.43016E-01 -0.26132E+01 2816 0.679E+00 0.166E+00 DAV: 2 -0.134803339141E+04 -0.52443E-01 -0.60332E-01 3232 0.101E+00 0.782E-01 DAV: 3 -0.134802949966E+04 0.38917E-02 -0.14417E-02 3488 0.189E-01 0.441E-01 DAV: 4 -0.134802833823E+04 0.11614E-02 -0.98154E-03 3264 0.160E-01 0.136E-01 DAV: 5 -0.134802832665E+04 0.11580E-04 -0.21759E-03 3456 0.760E-02 0.766E-02 DAV: 6 -0.134802834478E+04 -0.18136E-04 -0.42153E-04 3104 0.319E-02 35 F= -.13699198E+04 E0= -.13699198E+04 d E =-.892234E-01 trial-energy change: -0.089223 1 .order -0.088929 -0.124031 -0.053828 step: 0.6489(harm= 0.6489) dis= 0.05377 next Energy= -1369.940135 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134802219965E+04 0.61270E-02 -0.15349E+01 2880 0.521E+00 0.128E+00 DAV: 2 -0.134805288536E+04 -0.30686E-01 -0.35433E-01 3264 0.775E-01 0.596E-01 DAV: 3 -0.134805055952E+04 0.23258E-02 -0.85193E-03 3552 0.145E-01 0.336E-01 DAV: 4 -0.134804984546E+04 0.71406E-03 -0.56656E-03 3232 0.123E-01 0.104E-01 DAV: 5 -0.134804985680E+04 -0.11346E-04 -0.12932E-03 3488 0.590E-02 0.596E-02 DAV: 6 -0.134804988817E+04 -0.31369E-04 -0.24592E-04 2976 0.251E-02 36 F= -.13699406E+04 E0= -.13699406E+04 d E =-.110033E+00 curvature: -2.34 expect dE=-0.102E+01 dE for cont linesearch -0.345E-06 trial: gam= 1.18097 g(F)= 0.436E+00 g(S)= 0.000E+00 ort = 0.599E-03 (trialstep = 0.269E+00) search vector abs. value= 0.384E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134811398357E+04 -0.64127E-01 -0.20526E+01 2816 0.605E+00 0.163E+00 DAV: 2 -0.134815509093E+04 -0.41107E-01 -0.46529E-01 3360 0.877E-01 0.696E-01 DAV: 3 -0.134815223124E+04 0.28597E-02 -0.11598E-02 3520 0.168E-01 0.398E-01 DAV: 4 -0.134815169864E+04 0.53260E-03 -0.10104E-02 3328 0.151E-01 0.137E-01 DAV: 5 -0.134815161314E+04 0.85499E-04 -0.19156E-03 3456 0.694E-02 0.764E-02 DAV: 6 -0.134815162700E+04 -0.13865E-04 -0.54625E-04 3136 0.322E-02 37 F= -.13700379E+04 E0= -.13700379E+04 d E =-.972979E-01 trial-energy change: -0.097298 1 .order -0.096127 -0.117526 -0.074728 step: 0.6113(harm= 0.7389) dis= 0.06281 next Energy= -1370.087827 (dE=-0.147E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134815716953E+04 -0.55564E-02 -0.33138E+01 2816 0.770E+00 0.210E+00 DAV: 2 -0.134822370994E+04 -0.66540E-01 -0.75182E-01 3392 0.111E+00 0.890E-01 DAV: 3 -0.134821894397E+04 0.47660E-02 -0.18515E-02 3424 0.212E-01 0.506E-01 DAV: 4 -0.134821798913E+04 0.95484E-03 -0.15862E-02 3328 0.189E-01 0.172E-01 DAV: 5 -0.134821784530E+04 0.14383E-03 -0.29614E-03 3424 0.869E-02 0.940E-02 DAV: 6 -0.134821785379E+04 -0.84904E-05 -0.80146E-04 3168 0.388E-02 38 F= -.13700989E+04 E0= -.13700989E+04 d E =-.158271E+00 curvature: -3.00 expect dE=-0.824E+00 dE for cont linesearch -0.424E-02 ZBRENT: extrapolating opt : 0.7345 next Energy= -1370.103406 (dE=-0.163E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134821647839E+04 0.13669E-02 -0.43006E+00 2944 0.277E+00 0.761E-01 DAV: 2 -0.134822515531E+04 -0.86769E-02 -0.97811E-02 3360 0.402E-01 0.324E-01 DAV: 3 -0.134822457186E+04 0.58344E-03 -0.24229E-03 3424 0.773E-02 0.188E-01 DAV: 4 -0.134822445855E+04 0.11332E-03 -0.20317E-03 3264 0.715E-02 0.619E-02 DAV: 5 -0.134822446134E+04 -0.27892E-05 -0.41756E-04 3200 0.334E-02 39 F= -.13701037E+04 E0= -.13701037E+04 d E =-.163091E+00 curvature: -3.21 expect dE=-0.124E+01 dE for cont linesearch -0.151E-04 trial: gam= 0.89199 g(F)= 0.385E+00 g(S)= 0.000E+00 ort = 0.425E-02 (trialstep = 0.362E+00) search vector abs. value= 0.344E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134826001793E+04 -0.35559E-01 -0.33121E+01 2816 0.770E+00 0.209E+00 DAV: 2 -0.134832714483E+04 -0.67127E-01 -0.78415E-01 3264 0.115E+00 0.960E-01 DAV: 3 -0.134832182704E+04 0.53178E-02 -0.22261E-02 3520 0.237E-01 0.513E-01 DAV: 4 -0.134832090751E+04 0.91953E-03 -0.12255E-02 3264 0.164E-01 0.191E-01 DAV: 5 -0.134832082143E+04 0.86076E-04 -0.26161E-03 3648 0.865E-02 0.805E-02 DAV: 6 -0.134832086497E+04 -0.43533E-04 -0.43921E-04 3168 0.302E-02 40 F= -.13701973E+04 E0= -.13701973E+04 d E =-.935991E-01 trial-energy change: -0.093599 1 .order -0.093500 -0.140676 -0.046325 step: 0.5400(harm= 0.5400) dis= 0.04772 next Energy= -1370.208567 (dE=-0.105E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134831961182E+04 0.12096E-02 -0.79927E+00 2880 0.379E+00 0.103E+00 DAV: 2 -0.134833566661E+04 -0.16055E-01 -0.18851E-01 3360 0.565E-01 0.470E-01 DAV: 3 -0.134833439792E+04 0.12687E-02 -0.53043E-03 3552 0.115E-01 0.255E-01 DAV: 4 -0.134833416079E+04 0.23713E-03 -0.28151E-03 3264 0.809E-02 0.927E-02 DAV: 5 -0.134833415898E+04 0.18093E-05 -0.60395E-04 3456 0.429E-02 41 F= -.13702093E+04 E0= -.13702093E+04 d E =-.105592E+00 curvature: -2.39 expect dE=-0.725E+00 dE for cont linesearch -0.281E-04 trial: gam= 0.74639 g(F)= 0.303E+00 g(S)= 0.000E+00 ort = 0.636E-02 (trialstep = 0.398E+00) search vector abs. value= 0.223E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134837257398E+04 -0.38413E-01 -0.28280E+01 2816 0.715E+00 0.182E+00 DAV: 2 -0.134842979907E+04 -0.57225E-01 -0.64163E-01 3360 0.104E+00 0.815E-01 DAV: 3 -0.134842546702E+04 0.43321E-02 -0.14949E-02 3424 0.199E-01 0.480E-01 DAV: 4 -0.134842438342E+04 0.10836E-02 -0.12847E-02 3264 0.175E-01 0.162E-01 DAV: 5 -0.134842430781E+04 0.75612E-04 -0.24838E-03 3488 0.797E-02 0.825E-02 DAV: 6 -0.134842429434E+04 0.13465E-04 -0.57185E-04 3264 0.309E-02 42 F= -.13702964E+04 E0= -.13702964E+04 d E =-.871476E-01 trial-energy change: -0.087148 1 .order -0.087464 -0.122340 -0.052587 step: 0.6976(harm= 0.6976) dis= 0.04370 next Energy= -1370.316573 (dE=-0.107E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134841762096E+04 0.66868E-02 -0.16074E+01 2816 0.539E+00 0.139E+00 DAV: 2 -0.134845002598E+04 -0.32405E-01 -0.36413E-01 3360 0.782E-01 0.610E-01 DAV: 3 -0.134844750353E+04 0.25224E-02 -0.84830E-03 3488 0.150E-01 0.354E-01 DAV: 4 -0.134844680494E+04 0.69859E-03 -0.70860E-03 3264 0.132E-01 0.120E-01 DAV: 5 -0.134844676485E+04 0.40090E-04 -0.13929E-03 3392 0.597E-02 0.628E-02 DAV: 6 -0.134844675356E+04 0.11295E-04 -0.34042E-04 3168 0.242E-02 43 F= -.13703165E+04 E0= -.13703165E+04 d E =-.107258E+00 curvature: -2.53 expect dE=-0.858E+00 dE for cont linesearch -0.401E-05 trial: gam= 1.11355 g(F)= 0.339E+00 g(S)= 0.000E+00 ort = 0.188E-02 (trialstep = 0.328E+00) search vector abs. value= 0.311E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134848581579E+04 -0.39051E-01 -0.25323E+01 2816 0.679E+00 0.164E+00 DAV: 2 -0.134853727834E+04 -0.51463E-01 -0.57047E-01 3296 0.984E-01 0.782E-01 DAV: 3 -0.134853403589E+04 0.32425E-02 -0.12937E-02 3488 0.178E-01 0.444E-01 DAV: 4 -0.134853332824E+04 0.70765E-03 -0.91554E-03 3328 0.147E-01 0.142E-01 DAV: 5 -0.134853332332E+04 0.49254E-05 -0.19188E-03 3584 0.690E-02 0.771E-02 DAV: 6 -0.134853334211E+04 -0.18793E-04 -0.32929E-04 3104 0.245E-02 44 F= -.13703992E+04 E0= -.13703992E+04 d E =-.826681E-01 trial-energy change: -0.082668 1 .order -0.081940 -0.112087 -0.051793 step: 0.5785(harm= 0.6104) dis= 0.04361 next Energy= -1370.419260 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134853126882E+04 0.20545E-02 -0.14698E+01 2880 0.517E+00 0.126E+00 DAV: 2 -0.134856114052E+04 -0.29872E-01 -0.33155E-01 3296 0.751E-01 0.593E-01 DAV: 3 -0.134855920276E+04 0.19378E-02 -0.74882E-03 3552 0.136E-01 0.332E-01 DAV: 4 -0.134855879029E+04 0.41247E-03 -0.51152E-03 3264 0.110E-01 0.106E-01 DAV: 5 -0.134855878977E+04 0.51341E-06 -0.10814E-03 3552 0.522E-02 0.570E-02 DAV: 6 -0.134855879966E+04 -0.98875E-05 -0.16706E-04 2624 0.180E-02 45 F= -.13704215E+04 E0= -.13704215E+04 d E =-.104940E+00 curvature: -2.74 expect dE=-0.587E+00 dE for cont linesearch -0.328E-03 trial: gam= 0.56564 g(F)= 0.214E+00 g(S)= 0.000E+00 ort = 0.193E-01 (trialstep = 0.378E+00) search vector abs. value= 0.123E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134859752774E+04 -0.38738E-01 -0.14007E+01 2880 0.503E+00 0.130E+00 DAV: 2 -0.134862545558E+04 -0.27928E-01 -0.31555E-01 3296 0.734E-01 0.624E-01 DAV: 3 -0.134862301586E+04 0.24397E-02 -0.81145E-03 3456 0.147E-01 0.333E-01 DAV: 4 -0.134862242968E+04 0.58618E-03 -0.46670E-03 3296 0.107E-01 0.103E-01 DAV: 5 -0.134862241177E+04 0.17905E-04 -0.93559E-04 3520 0.498E-02 46 F= -.13704801E+04 E0= -.13704801E+04 d E =-.585962E-01 trial-energy change: -0.058596 1 .order -0.058875 -0.085089 -0.032661 step: 0.6141(harm= 0.6141) dis= 0.03411 next Energy= -1370.490533 (dE=-0.690E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134862583074E+04 -0.34011E-02 -0.54278E+00 2880 0.313E+00 0.817E-01 DAV: 2 -0.134863665699E+04 -0.10826E-01 -0.12281E-01 3328 0.457E-01 0.391E-01 DAV: 3 -0.134863568480E+04 0.97219E-03 -0.31224E-03 3520 0.928E-02 0.210E-01 DAV: 4 -0.134863542263E+04 0.26217E-03 -0.18855E-03 3264 0.696E-02 0.657E-02 DAV: 5 -0.134863540929E+04 0.13341E-04 -0.40035E-04 3232 0.334E-02 47 F= -.13704898E+04 E0= -.13704898E+04 d E =-.683526E-01 curvature: -1.68 expect dE=-0.345E+00 dE for cont linesearch -0.233E-06 trial: gam= 1.02716 g(F)= 0.205E+00 g(S)= 0.000E+00 ort =-0.413E-03 (trialstep = 0.348E+00) search vector abs. value= 0.150E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134867014560E+04 -0.34723E-01 -0.13834E+01 2816 0.497E+00 0.116E+00 DAV: 2 -0.134869766359E+04 -0.27518E-01 -0.30165E-01 3360 0.716E-01 0.573E-01 DAV: 3 -0.134869595787E+04 0.17057E-02 -0.65425E-03 3488 0.127E-01 0.327E-01 DAV: 4 -0.134869556417E+04 0.39369E-03 -0.46066E-03 3296 0.105E-01 0.947E-02 DAV: 5 -0.134869555674E+04 0.74333E-05 -0.99176E-04 3424 0.498E-02 48 F= -.13705463E+04 E0= -.13705463E+04 d E =-.564684E-01 trial-energy change: -0.056468 1 .order -0.056765 -0.071425 -0.042104 step: 0.8487(harm= 0.8487) dis= 0.05679 next Energy= -1370.576832 (dE=-0.870E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134867748910E+04 0.18075E-01 -0.28489E+01 2816 0.714E+00 0.167E+00 DAV: 2 -0.134873430402E+04 -0.56815E-01 -0.62249E-01 3360 0.103E+00 0.824E-01 DAV: 3 -0.134873077184E+04 0.35322E-02 -0.13485E-02 3488 0.183E-01 0.471E-01 DAV: 4 -0.134872991164E+04 0.86020E-03 -0.95205E-03 3296 0.151E-01 0.137E-01 DAV: 5 -0.134872988920E+04 0.22442E-04 -0.20684E-03 3360 0.722E-02 0.777E-02 DAV: 6 -0.134872989988E+04 -0.10680E-04 -0.39912E-04 3136 0.272E-02 49 F= -.13705747E+04 E0= -.13705747E+04 d E =-.848781E-01 curvature: -3.11 expect dE=-0.853E+00 dE for cont linesearch -0.171E-03 trial: gam= 1.25243 g(F)= 0.274E+00 g(S)= 0.000E+00 ort =-0.910E-02 (trialstep = 0.258E+00) search vector abs. value= 0.261E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134875937249E+04 -0.29483E-01 -0.12607E+01 2816 0.478E+00 0.122E+00 DAV: 2 -0.134878525529E+04 -0.25883E-01 -0.28673E-01 3392 0.697E-01 0.533E-01 DAV: 3 -0.134878375884E+04 0.14965E-02 -0.67647E-03 3424 0.128E-01 0.308E-01 DAV: 4 -0.134878345136E+04 0.30748E-03 -0.42152E-03 3264 0.100E-01 0.103E-01 DAV: 5 -0.134878346429E+04 -0.12929E-04 -0.85795E-04 3552 0.478E-02 50 F= -.13706268E+04 E0= -.13706268E+04 d E =-.520592E-01 trial-energy change: -0.052059 1 .order -0.051755 -0.067884 -0.035626 step: 0.5437(harm= 0.5437) dis= 0.04938 next Energy= -1370.646144 (dE=-0.714E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134877501272E+04 0.84386E-02 -0.15337E+01 2816 0.527E+00 0.136E+00 DAV: 2 -0.134880649538E+04 -0.31483E-01 -0.34860E-01 3392 0.768E-01 0.589E-01 DAV: 3 -0.134880462090E+04 0.18745E-02 -0.81327E-03 3456 0.141E-01 0.338E-01 DAV: 4 -0.134880422800E+04 0.39290E-03 -0.52044E-03 3200 0.111E-01 0.113E-01 DAV: 5 -0.134880422852E+04 -0.52778E-06 -0.10705E-03 3552 0.537E-02 0.526E-02 DAV: 6 -0.134880424574E+04 -0.17212E-04 -0.20125E-04 2656 0.194E-02 51 F= -.13706454E+04 E0= -.13706454E+04 d E =-.707341E-01 curvature: -2.70 expect dE=-0.520E+00 dE for cont linesearch -0.395E-04 trial: gam= 0.65073 g(F)= 0.192E+00 g(S)= 0.000E+00 ort =-0.618E-02 (trialstep = 0.315E+00) search vector abs. value= 0.129E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134882916502E+04 -0.24936E-01 -0.10248E+01 2816 0.426E+00 0.111E+00 DAV: 2 -0.134884993058E+04 -0.20766E-01 -0.24218E-01 3360 0.642E-01 0.597E-01 DAV: 3 -0.134884848670E+04 0.14439E-02 -0.62573E-03 3552 0.122E-01 0.347E-01 DAV: 4 -0.134884825467E+04 0.23202E-03 -0.47862E-03 3232 0.102E-01 0.103E-01 DAV: 5 -0.134884822468E+04 0.29994E-04 -0.93181E-04 3424 0.508E-02 52 F= -.13706912E+04 E0= -.13706912E+04 d E =-.457830E-01 trial-energy change: -0.045783 1 .order -0.045678 -0.059441 -0.031914 step: 0.6812(harm= 0.6812) dis= 0.04552 next Energy= -1370.709628 (dE=-0.642E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134883979186E+04 0.84628E-02 -0.13751E+01 2816 0.493E+00 0.129E+00 DAV: 2 -0.134886782242E+04 -0.28031E-01 -0.32651E-01 3360 0.745E-01 0.689E-01 DAV: 3 -0.134886586333E+04 0.19591E-02 -0.83800E-03 3552 0.142E-01 0.399E-01 DAV: 4 -0.134886554146E+04 0.32188E-03 -0.64949E-03 3232 0.119E-01 0.119E-01 DAV: 5 -0.134886548548E+04 0.55974E-04 -0.12840E-03 3520 0.597E-02 0.575E-02 DAV: 6 -0.134886550656E+04 -0.21082E-04 -0.30959E-04 3168 0.233E-02 53 F= -.13707104E+04 E0= -.13707104E+04 d E =-.649012E-01 curvature: -2.33 expect dE=-0.443E+00 dE for cont linesearch -0.142E-04 trial: gam= 0.92172 g(F)= 0.190E+00 g(S)= 0.000E+00 ort = 0.281E-02 (trialstep = 0.388E+00) search vector abs. value= 0.129E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134888996700E+04 -0.24482E-01 -0.15419E+01 2816 0.524E+00 0.156E+00 DAV: 2 -0.134892278049E+04 -0.32813E-01 -0.37149E-01 3360 0.789E-01 0.581E-01 DAV: 3 -0.134892071337E+04 0.20671E-02 -0.93337E-03 3360 0.151E-01 0.315E-01 DAV: 4 -0.134892043062E+04 0.28275E-03 -0.59182E-03 3264 0.112E-01 0.122E-01 DAV: 5 -0.134892038685E+04 0.43767E-04 -0.10601E-03 3616 0.544E-02 0.574E-02 DAV: 6 -0.134892040500E+04 -0.18147E-04 -0.25661E-04 3136 0.221E-02 54 F= -.13707644E+04 E0= -.13707644E+04 d E =-.540778E-01 trial-energy change: -0.054078 1 .order -0.053656 -0.074757 -0.032555 step: 0.6600(harm= 0.6877) dis= 0.04006 next Energy= -1370.775969 (dE=-0.656E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134891874937E+04 0.16375E-02 -0.75559E+00 2816 0.367E+00 0.110E+00 DAV: 2 -0.134893484709E+04 -0.16098E-01 -0.18201E-01 3328 0.553E-01 0.412E-01 DAV: 3 -0.134893382091E+04 0.10262E-02 -0.45405E-03 3360 0.105E-01 0.225E-01 DAV: 4 -0.134893365764E+04 0.16327E-03 -0.28634E-03 3264 0.791E-02 0.857E-02 DAV: 5 -0.134893363724E+04 0.20402E-04 -0.51050E-04 3360 0.385E-02 55 F= -.13707769E+04 E0= -.13707769E+04 d E =-.665801E-01 curvature: -2.28 expect dE=-0.419E+00 dE for cont linesearch -0.142E-03 trial: gam= 0.96694 g(F)= 0.183E+00 g(S)= 0.000E+00 ort = 0.896E-02 (trialstep = 0.406E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134895119454E+04 -0.17537E-01 -0.18909E+01 2816 0.578E+00 0.153E+00 DAV: 2 -0.134899074267E+04 -0.39548E-01 -0.45185E-01 3232 0.875E-01 0.824E-01 DAV: 3 -0.134898811486E+04 0.26278E-02 -0.11386E-02 3456 0.168E-01 0.453E-01 DAV: 4 -0.134898746923E+04 0.64564E-03 -0.71914E-03 3264 0.134E-01 0.141E-01 DAV: 5 -0.134898738443E+04 0.84796E-04 -0.15240E-03 3456 0.677E-02 0.702E-02 DAV: 6 -0.134898737608E+04 0.83521E-05 -0.38294E-04 3168 0.291E-02 56 F= -.13708309E+04 E0= -.13708309E+04 d E =-.539660E-01 trial-energy change: -0.053966 1 .order -0.054016 -0.077922 -0.030110 step: 0.6615(harm= 0.6615) dis= 0.03682 next Energy= -1370.840428 (dE=-0.635E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134898252221E+04 0.48622E-02 -0.75109E+00 2880 0.364E+00 0.970E-01 DAV: 2 -0.134899812442E+04 -0.15602E-01 -0.17925E-01 3328 0.551E-01 0.517E-01 DAV: 3 -0.134899707676E+04 0.10477E-02 -0.44896E-03 3520 0.105E-01 0.291E-01 DAV: 4 -0.134899677239E+04 0.30438E-03 -0.28176E-03 3232 0.872E-02 0.892E-02 DAV: 5 -0.134899674860E+04 0.23787E-04 -0.65504E-04 3360 0.448E-02 57 F= -.13708403E+04 E0= -.13708403E+04 d E =-.633788E-01 curvature: -2.42 expect dE=-0.478E+00 dE for cont linesearch -0.121E-08 trial: gam= 1.16804 g(F)= 0.197E+00 g(S)= 0.000E+00 ort =-0.265E-04 (trialstep = 0.304E+00) search vector abs. value= 0.212E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134900806605E+04 -0.11294E-01 -0.16985E+01 2816 0.544E+00 0.121E+00 DAV: 2 -0.134904371620E+04 -0.35650E-01 -0.38713E-01 3264 0.800E-01 0.539E-01 DAV: 3 -0.134904178121E+04 0.19350E-02 -0.77712E-03 3392 0.141E-01 0.312E-01 DAV: 4 -0.134904125382E+04 0.52739E-03 -0.54377E-03 3200 0.118E-01 0.111E-01 DAV: 5 -0.134904124012E+04 0.13697E-04 -0.10831E-03 3360 0.562E-02 0.571E-02 DAV: 6 -0.134904123841E+04 0.17108E-05 -0.27394E-04 3040 0.247E-02 58 F= -.13708855E+04 E0= -.13708855E+04 d E =-.451526E-01 trial-energy change: -0.045153 1 .order -0.045171 -0.059868 -0.030473 step: 0.6187(harm= 0.6187) dis= 0.03764 next Energy= -1370.901276 (dE=-0.610E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134902060265E+04 0.20637E-01 -0.18265E+01 2880 0.564E+00 0.126E+00 DAV: 2 -0.134905879157E+04 -0.38189E-01 -0.41575E-01 3296 0.829E-01 0.561E-01 DAV: 3 -0.134905664709E+04 0.21445E-02 -0.84054E-03 3488 0.146E-01 0.324E-01 DAV: 4 -0.134905600269E+04 0.64440E-03 -0.57291E-03 3232 0.121E-01 0.113E-01 DAV: 5 -0.134905598798E+04 0.14708E-04 -0.11551E-03 3392 0.578E-02 0.597E-02 DAV: 6 -0.134905598607E+04 0.19077E-05 -0.29279E-04 3072 0.256E-02 59 F= -.13709008E+04 E0= -.13709008E+04 d E =-.604652E-01 curvature: -3.32 expect dE=-0.631E+00 dE for cont linesearch -0.517E-04 trial: gam= 0.87524 g(F)= 0.190E+00 g(S)= 0.000E+00 ort =-0.574E-02 (trialstep = 0.367E+00) search vector abs. value= 0.180E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134905696201E+04 -0.97403E-03 -0.22015E+01 2816 0.623E+00 0.150E+00 DAV: 2 -0.134910274864E+04 -0.45787E-01 -0.50521E-01 3360 0.918E-01 0.761E-01 DAV: 3 -0.134910015423E+04 0.25944E-02 -0.10632E-02 3456 0.162E-01 0.474E-01 DAV: 4 -0.134909946189E+04 0.69234E-03 -0.86668E-03 3264 0.150E-01 0.133E-01 DAV: 5 -0.134909945023E+04 0.11655E-04 -0.18397E-03 3424 0.702E-02 0.775E-02 DAV: 6 -0.134909945269E+04 -0.24547E-05 -0.52249E-04 3200 0.316E-02 60 F= -.13709487E+04 E0= -.13709487E+04 d E =-.479072E-01 trial-energy change: -0.047907 1 .order -0.047349 -0.067786 -0.026912 step: 0.5805(harm= 0.6082) dis= 0.02847 next Energy= -1370.956634 (dE=-0.559E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134909181324E+04 0.76370E-02 -0.74795E+00 2880 0.363E+00 0.890E-01 DAV: 2 -0.134910739208E+04 -0.15579E-01 -0.17178E-01 3328 0.535E-01 0.439E-01 DAV: 3 -0.134910652163E+04 0.87044E-03 -0.35983E-03 3424 0.951E-02 0.268E-01 DAV: 4 -0.134910629107E+04 0.23057E-03 -0.27654E-03 3296 0.867E-02 0.752E-02 DAV: 5 -0.134910629567E+04 -0.46036E-05 -0.61303E-04 3360 0.406E-02 61 F= -.13709580E+04 E0= -.13709580E+04 d E =-.572682E-01 curvature: -2.93 expect dE=-0.322E+00 dE for cont linesearch -0.240E-03 trial: gam= 0.47753 g(F)= 0.110E+00 g(S)= 0.000E+00 ort = 0.122E-01 (trialstep = 0.410E+00) search vector abs. value= 0.533E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134912050713E+04 -0.14216E-01 -0.83086E+00 2816 0.382E+00 0.992E-01 DAV: 2 -0.134913830515E+04 -0.17798E-01 -0.20067E-01 3392 0.581E-01 0.440E-01 DAV: 3 -0.134913707370E+04 0.12314E-02 -0.48482E-03 3424 0.111E-01 0.245E-01 DAV: 4 -0.134913676317E+04 0.31053E-03 -0.26056E-03 3264 0.784E-02 0.797E-02 DAV: 5 -0.134913676814E+04 -0.49681E-05 -0.52149E-04 3392 0.373E-02 62 F= -.13709908E+04 E0= -.13709908E+04 d E =-.328020E-01 trial-energy change: -0.032802 1 .order -0.032977 -0.047473 -0.018481 step: 0.6705(harm= 0.6705) dis= 0.02001 next Energy= -1370.996910 (dE=-0.389E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134913467524E+04 0.20879E-02 -0.33735E+00 2880 0.243E+00 0.638E-01 DAV: 2 -0.134914187863E+04 -0.72034E-02 -0.81208E-02 3392 0.370E-01 0.280E-01 DAV: 3 -0.134914138211E+04 0.49652E-03 -0.19378E-03 3488 0.704E-02 0.155E-01 DAV: 4 -0.134914125573E+04 0.12639E-03 -0.10313E-03 3296 0.502E-02 0.495E-02 DAV: 5 -0.134914125918E+04 -0.34523E-05 -0.20657E-04 2880 0.239E-02 63 F= -.13709968E+04 E0= -.13709968E+04 d E =-.387238E-01 curvature: -1.54 expect dE=-0.240E+00 dE for cont linesearch -0.389E-06 trial: gam= 1.49297 g(F)= 0.156E+00 g(S)= 0.000E+00 ort = 0.367E-03 (trialstep = 0.183E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134915868755E+04 -0.17432E-01 -0.38301E+00 2816 0.257E+00 0.548E-01 DAV: 2 -0.134916684086E+04 -0.81533E-02 -0.87646E-02 3296 0.378E-01 0.240E-01 DAV: 3 -0.134916647739E+04 0.36347E-03 -0.16807E-03 3488 0.636E-02 0.146E-01 DAV: 4 -0.134916637982E+04 0.97572E-04 -0.12798E-03 3328 0.556E-02 0.495E-02 DAV: 5 -0.134916638314E+04 -0.33162E-05 -0.25379E-04 3136 0.249E-02 64 F= -.13710230E+04 E0= -.13710230E+04 d E =-.262469E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026247 1 .order -0.026117 -0.028624 -0.023611 step: 0.7318(harm= 1.0446) dis= 0.03767 next Energy= -1371.078486 (dE=-0.817E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134914160243E+04 0.24777E-01 -0.34462E+01 2816 0.772E+00 0.164E+00 DAV: 2 -0.134921515518E+04 -0.73553E-01 -0.79198E-01 3328 0.114E+00 0.721E-01 DAV: 3 -0.134921173034E+04 0.34248E-02 -0.15266E-02 3520 0.191E-01 0.438E-01 DAV: 4 -0.134921070337E+04 0.10270E-02 -0.11629E-02 3264 0.167E-01 0.150E-01 DAV: 5 -0.134921071292E+04 -0.95484E-05 -0.22974E-03 3392 0.740E-02 0.841E-02 DAV: 6 -0.134921071809E+04 -0.51680E-05 -0.59763E-04 3136 0.319E-02 65 F= -.13710704E+04 E0= -.13710704E+04 d E =-.736444E-01 curvature: -3.90 expect dE=-0.473E+00 dE for cont linesearch -0.507E-02 ZBRENT: extrapolating opt : 0.9951 next Energy= -1371.075919 (dE=-0.792E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134919964614E+04 0.11067E-01 -0.79472E+00 2816 0.371E+00 0.797E-01 DAV: 2 -0.134921663986E+04 -0.16994E-01 -0.18289E-01 3360 0.545E-01 0.344E-01 DAV: 3 -0.134921588150E+04 0.75836E-03 -0.34998E-03 3520 0.913E-02 0.210E-01 DAV: 4 -0.134921565134E+04 0.23017E-03 -0.25677E-03 3264 0.803E-02 0.700E-02 DAV: 5 -0.134921566732E+04 -0.15986E-04 -0.54114E-04 3360 0.360E-02 66 F= -.13710767E+04 E0= -.13710767E+04 d E =-.798965E-01 curvature: -4.23 expect dE=-0.801E+00 dE for cont linesearch -0.414E-04 trial: gam= 1.08813 g(F)= 0.189E+00 g(S)= 0.000E+00 ort = 0.363E-02 (trialstep = 0.260E+00) search vector abs. value= 0.179E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134922867939E+04 -0.13028E-01 -0.10235E+01 2816 0.421E+00 0.106E+00 DAV: 2 -0.134925113814E+04 -0.22459E-01 -0.24904E-01 3392 0.640E-01 0.462E-01 DAV: 3 -0.134924989900E+04 0.12391E-02 -0.54744E-03 3456 0.116E-01 0.262E-01 DAV: 4 -0.134924959139E+04 0.30761E-03 -0.30879E-03 3296 0.865E-02 0.843E-02 DAV: 5 -0.134924959516E+04 -0.37652E-05 -0.63471E-04 3424 0.418E-02 67 F= -.13711132E+04 E0= -.13711132E+04 d E =-.364950E-01 trial-energy change: -0.036495 1 .order -0.036807 -0.050176 -0.023438 step: 0.4870(harm= 0.4870) dis= 0.03072 next Energy= -1371.123743 (dE=-0.471E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134924149701E+04 0.80944E-02 -0.78600E+00 2816 0.369E+00 0.937E-01 DAV: 2 -0.134925868521E+04 -0.17188E-01 -0.19062E-01 3328 0.560E-01 0.406E-01 DAV: 3 -0.134925773014E+04 0.95507E-03 -0.41550E-03 3520 0.102E-01 0.228E-01 DAV: 4 -0.134925747581E+04 0.25432E-03 -0.23283E-03 3296 0.762E-02 0.717E-02 DAV: 5 -0.134925747699E+04 -0.11738E-05 -0.49427E-04 3328 0.370E-02 68 F= -.13711232E+04 E0= -.13711232E+04 d E =-.465409E-01 curvature: -2.25 expect dE=-0.271E+00 dE for cont linesearch -0.404E-05 trial: gam= 0.65347 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.305E+00) search vector abs. value= 0.886E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134927147339E+04 -0.13998E-01 -0.73192E+00 2816 0.356E+00 0.887E-01 DAV: 2 -0.134928698829E+04 -0.15515E-01 -0.17151E-01 3296 0.529E-01 0.356E-01 DAV: 3 -0.134928619685E+04 0.79144E-03 -0.36994E-03 3456 0.919E-02 0.213E-01 DAV: 4 -0.134928604628E+04 0.15057E-03 -0.27066E-03 3232 0.757E-02 0.746E-02 DAV: 5 -0.134928605097E+04 -0.46887E-05 -0.47583E-04 3392 0.352E-02 69 F= -.13711543E+04 E0= -.13711543E+04 d E =-.311272E-01 trial-energy change: -0.031127 1 .order -0.031328 -0.037009 -0.025647 step: 0.9935(harm= 0.9935) dis= 0.04762 next Energy= -1371.183477 (dE=-0.603E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134923597560E+04 0.50071E-01 -0.37287E+01 2816 0.803E+00 0.200E+00 DAV: 2 -0.134931510468E+04 -0.79129E-01 -0.87595E-01 3392 0.119E+00 0.807E-01 DAV: 3 -0.134931083939E+04 0.42653E-02 -0.18930E-02 3456 0.208E-01 0.484E-01 DAV: 4 -0.134930985163E+04 0.98776E-03 -0.13976E-02 3264 0.171E-01 0.171E-01 DAV: 5 -0.134930981717E+04 0.34457E-04 -0.24754E-03 3520 0.797E-02 0.881E-02 DAV: 6 -0.134930985275E+04 -0.35583E-04 -0.67494E-04 3136 0.334E-02 70 F= -.13711835E+04 E0= -.13711835E+04 d E =-.603427E-01 curvature: -3.63 expect dE=-0.717E+00 dE for cont linesearch -0.597E-06 trial: gam= 1.62462 g(F)= 0.198E+00 g(S)= 0.000E+00 ort =-0.382E-03 (trialstep = 0.155E+00) search vector abs. value= 0.254E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134932573467E+04 -0.15917E-01 -0.50006E+00 2816 0.293E+00 0.705E-01 DAV: 2 -0.134933651355E+04 -0.10779E-01 -0.11788E-01 3296 0.438E-01 0.294E-01 DAV: 3 -0.134933602305E+04 0.49050E-03 -0.25294E-03 3488 0.769E-02 0.171E-01 DAV: 4 -0.134933595379E+04 0.69257E-04 -0.15323E-03 3264 0.582E-02 0.599E-02 DAV: 5 -0.134933597085E+04 -0.17055E-04 -0.27530E-04 3072 0.276E-02 71 F= -.13712100E+04 E0= -.13712100E+04 d E =-.264673E-01 trial-energy change: -0.026467 1 .order -0.026231 -0.030482 -0.021979 step: 0.5547(harm= 0.5547) dis= 0.04756 next Energy= -1371.238182 (dE=-0.546E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134929431481E+04 0.41639E-01 -0.33317E+01 2816 0.758E+00 0.181E+00 DAV: 2 -0.134936581864E+04 -0.71504E-01 -0.78756E-01 3296 0.113E+00 0.770E-01 DAV: 3 -0.134936212245E+04 0.36962E-02 -0.17113E-02 3488 0.201E-01 0.447E-01 DAV: 4 -0.134936129277E+04 0.82969E-03 -0.10826E-02 3264 0.155E-01 0.159E-01 DAV: 5 -0.134936129508E+04 -0.23113E-05 -0.20071E-03 3712 0.731E-02 0.757E-02 DAV: 6 -0.134936133098E+04 -0.35899E-04 -0.39919E-04 3104 0.270E-02 72 F= -.13712359E+04 E0= -.13712359E+04 d E =-.523744E-01 curvature: -3.57 expect dE=-0.513E+00 dE for cont linesearch -0.270E-03 trial: gam= 0.77946 g(F)= 0.144E+00 g(S)= 0.000E+00 ort =-0.138E-01 (trialstep = 0.235E+00) search vector abs. value= 0.166E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134937476315E+04 -0.13468E-01 -0.72066E+00 2816 0.353E+00 0.826E-01 DAV: 2 -0.134939032563E+04 -0.15562E-01 -0.16942E-01 3264 0.525E-01 0.414E-01 DAV: 3 -0.134938965903E+04 0.66661E-03 -0.35587E-03 3488 0.897E-02 0.247E-01 DAV: 4 -0.134938953788E+04 0.12115E-03 -0.27428E-03 3264 0.781E-02 0.753E-02 DAV: 5 -0.134938953537E+04 0.25149E-05 -0.49650E-04 3424 0.359E-02 73 F= -.13712625E+04 E0= -.13712625E+04 d E =-.265449E-01 trial-energy change: -0.026545 1 .order -0.026252 -0.031215 -0.021288 step: 0.7381(harm= 0.7381) dis= 0.05564 next Energy= -1371.284998 (dE=-0.491E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134934650103E+04 0.43037E-01 -0.33055E+01 2816 0.755E+00 0.178E+00 DAV: 2 -0.134941790188E+04 -0.71401E-01 -0.77860E-01 3264 0.112E+00 0.888E-01 DAV: 3 -0.134941463397E+04 0.32679E-02 -0.16433E-02 3488 0.194E-01 0.528E-01 DAV: 4 -0.134941392401E+04 0.70995E-03 -0.12937E-02 3200 0.168E-01 0.163E-01 DAV: 5 -0.134941385710E+04 0.66909E-04 -0.23244E-03 3456 0.783E-02 0.920E-02 DAV: 6 -0.134941387858E+04 -0.21480E-04 -0.73640E-04 3168 0.356E-02 74 F= -.13712829E+04 E0= -.13712829E+04 d E =-.469979E-01 curvature: -4.61 expect dE=-0.782E+00 dE for cont linesearch -0.285E-03 trial: gam= 1.09500 g(F)= 0.170E+00 g(S)= 0.000E+00 ort =-0.101E-01 (trialstep = 0.260E+00) search vector abs. value= 0.214E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134942592104E+04 -0.12064E-01 -0.11867E+01 2816 0.452E+00 0.103E+00 DAV: 2 -0.134945101504E+04 -0.25094E-01 -0.27488E-01 3264 0.670E-01 0.461E-01 DAV: 3 -0.134944992020E+04 0.10948E-02 -0.59075E-03 3456 0.115E-01 0.279E-01 DAV: 4 -0.134944967667E+04 0.24352E-03 -0.40337E-03 3264 0.968E-02 0.945E-02 DAV: 5 -0.134944969616E+04 -0.19493E-04 -0.69668E-04 3456 0.443E-02 75 F= -.13713161E+04 E0= -.13713161E+04 d E =-.332286E-01 trial-energy change: -0.033229 1 .order -0.032801 -0.041267 -0.024336 step: 0.5449(harm= 0.6349) dis= 0.04879 next Energy= -1371.329987 (dE=-0.471E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134944046366E+04 0.92130E-02 -0.14106E+01 2816 0.493E+00 0.113E+00 DAV: 2 -0.134947034945E+04 -0.29886E-01 -0.32777E-01 3296 0.731E-01 0.505E-01 DAV: 3 -0.134946896168E+04 0.13878E-02 -0.69589E-03 3392 0.127E-01 0.304E-01 DAV: 4 -0.134946863372E+04 0.32796E-03 -0.49971E-03 3232 0.108E-01 0.104E-01 DAV: 5 -0.134946863331E+04 0.40485E-06 -0.88097E-04 3456 0.501E-02 76 F= -.13713321E+04 E0= -.13713321E+04 d E =-.491495E-01 curvature: -4.04 expect dE=-0.427E+00 dE for cont linesearch -0.783E-03 trial: gam= 0.44616 g(F)= 0.106E+00 g(S)= 0.000E+00 ort = 0.204E-01 (trialstep = 0.317E+00) search vector abs. value= 0.550E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134948831585E+04 -0.19682E-01 -0.47536E+00 2816 0.289E+00 0.965E-01 DAV: 2 -0.134949874726E+04 -0.10431E-01 -0.12051E-01 3328 0.445E-01 0.437E-01 DAV: 3 -0.134949789730E+04 0.84996E-03 -0.32901E-03 3456 0.902E-02 0.259E-01 DAV: 4 -0.134949770791E+04 0.18939E-03 -0.22051E-03 3200 0.741E-02 0.683E-02 DAV: 5 -0.134949769682E+04 0.11096E-04 -0.50779E-04 3232 0.359E-02 77 F= -.13713590E+04 E0= -.13713590E+04 d E =-.269341E-01 trial-energy change: -0.026934 1 .order -0.026980 -0.036421 -0.017539 step: 0.6122(harm= 0.6122) dis= 0.02763 next Energy= -1371.367195 (dE=-0.351E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134949972510E+04 -0.20172E-02 -0.41017E+00 2880 0.268E+00 0.901E-01 DAV: 2 -0.134950865206E+04 -0.89270E-02 -0.10382E-01 3328 0.414E-01 0.406E-01 DAV: 3 -0.134950786227E+04 0.78979E-03 -0.28508E-03 3520 0.846E-02 0.237E-01 DAV: 4 -0.134950764015E+04 0.22212E-03 -0.18732E-03 3200 0.703E-02 0.616E-02 DAV: 5 -0.134950762397E+04 0.16179E-04 -0.45540E-04 3232 0.337E-02 78 F= -.13713669E+04 E0= -.13713669E+04 d E =-.348357E-01 curvature: -1.47 expect dE=-0.199E+00 dE for cont linesearch -0.338E-07 trial: gam= 1.42212 g(F)= 0.136E+00 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.166E+00) search vector abs. value= 0.125E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134952344514E+04 -0.15805E-01 -0.27487E+00 2880 0.218E+00 0.544E-01 DAV: 2 -0.134952937493E+04 -0.59298E-02 -0.64743E-02 3328 0.323E-01 0.264E-01 DAV: 3 -0.134952907145E+04 0.30347E-03 -0.13509E-03 3424 0.580E-02 0.162E-01 DAV: 4 -0.134952900489E+04 0.66564E-04 -0.11648E-03 3200 0.553E-02 0.494E-02 DAV: 5 -0.134952900065E+04 0.42430E-05 -0.27175E-04 3168 0.262E-02 79 F= -.13713870E+04 E0= -.13713870E+04 d E =-.201226E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020123 1 .order -0.020255 -0.022498 -0.018011 step: 0.6633(harm= 0.8315) dis= 0.04492 next Energy= -1371.423307 (dE=-0.564E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134951656673E+04 0.12438E-01 -0.24726E+01 2816 0.655E+00 0.161E+00 DAV: 2 -0.134956964029E+04 -0.53074E-01 -0.58124E-01 3296 0.969E-01 0.793E-01 DAV: 3 -0.134956687908E+04 0.27612E-02 -0.12274E-02 3392 0.171E-01 0.493E-01 DAV: 4 -0.134956612271E+04 0.75637E-03 -0.10814E-02 3232 0.164E-01 0.149E-01 DAV: 5 -0.134956605713E+04 0.65582E-04 -0.23832E-03 3424 0.768E-02 0.898E-02 DAV: 6 -0.134956603974E+04 0.17385E-04 -0.67481E-04 3104 0.353E-02 80 F= -.13714201E+04 E0= -.13714201E+04 d E =-.532339E-01 curvature: -3.58 expect dE=-0.462E+00 dE for cont linesearch -0.155E-02 trial: gam= 0.56485 g(F)= 0.129E+00 g(S)= 0.000E+00 ort = 0.232E-01 (trialstep = 0.265E+00) search vector abs. value= 0.554E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134959019449E+04 -0.24137E-01 -0.37380E+00 2944 0.256E+00 0.931E-01 DAV: 2 -0.134959852557E+04 -0.83311E-02 -0.98522E-02 3392 0.402E-01 0.494E-01 DAV: 3 -0.134959768810E+04 0.83746E-03 -0.29574E-03 3456 0.857E-02 0.278E-01 DAV: 4 -0.134959751967E+04 0.16844E-03 -0.21828E-03 3200 0.723E-02 0.650E-02 DAV: 5 -0.134959750411E+04 0.15560E-04 -0.51933E-04 3424 0.351E-02 81 F= -.13714490E+04 E0= -.13714490E+04 d E =-.288912E-01 trial-energy change: -0.028891 1 .order -0.028780 -0.037724 -0.019836 step: 0.5595(harm= 0.5595) dis= 0.02162 next Energy= -1371.459917 (dE=-0.398E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134960245564E+04 -0.49360E-02 -0.45863E+00 2816 0.284E+00 0.104E+00 DAV: 2 -0.134961280272E+04 -0.10347E-01 -0.12134E-01 3392 0.445E-01 0.555E-01 DAV: 3 -0.134961175171E+04 0.10510E-02 -0.35766E-03 3520 0.950E-02 0.313E-01 DAV: 4 -0.134961154430E+04 0.20741E-03 -0.28009E-03 3232 0.804E-02 0.729E-02 DAV: 5 -0.134961151448E+04 0.29811E-04 -0.65072E-04 3488 0.390E-02 82 F= -.13714601E+04 E0= -.13714601E+04 d E =-.400021E-01 curvature: -1.09 expect dE=-0.105E+00 dE for cont linesearch -0.748E-05 trial: gam= 0.87797 g(F)= 0.960E-01 g(S)= 0.000E+00 ort = 0.195E-02 (trialstep = 0.324E+00) search vector abs. value= 0.526E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134962820525E+04 -0.16661E-01 -0.47930E+00 2816 0.290E+00 0.894E-01 DAV: 2 -0.134963843144E+04 -0.10226E-01 -0.12230E-01 3328 0.446E-01 0.467E-01 DAV: 3 -0.134963757302E+04 0.85842E-03 -0.37329E-03 3520 0.926E-02 0.258E-01 DAV: 4 -0.134963740375E+04 0.16927E-03 -0.27032E-03 3232 0.748E-02 0.875E-02 DAV: 5 -0.134963736659E+04 0.37159E-04 -0.54422E-04 3488 0.373E-02 83 F= -.13714841E+04 E0= -.13714841E+04 d E =-.239871E-01 trial-energy change: -0.023987 1 .order -0.024256 -0.031679 -0.016834 step: 0.6918(harm= 0.6918) dis= 0.02347 next Energy= -1371.493942 (dE=-0.338E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134963728329E+04 0.12046E-03 -0.61609E+00 2816 0.329E+00 0.102E+00 DAV: 2 -0.134965037072E+04 -0.13087E-01 -0.15706E-01 3360 0.506E-01 0.531E-01 DAV: 3 -0.134964925733E+04 0.11134E-02 -0.48089E-03 3488 0.105E-01 0.293E-01 DAV: 4 -0.134964902249E+04 0.23484E-03 -0.34481E-03 3296 0.846E-02 0.996E-02 DAV: 5 -0.134964897266E+04 0.49832E-04 -0.70889E-04 3584 0.426E-02 84 F= -.13714935E+04 E0= -.13714935E+04 d E =-.334095E-01 curvature: -1.86 expect dE=-0.221E+00 dE for cont linesearch -0.348E-05 trial: gam= 1.12346 g(F)= 0.119E+00 g(S)= 0.000E+00 ort = 0.992E-03 (trialstep = 0.267E+00) search vector abs. value= 0.785E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134966499471E+04 -0.15972E-01 -0.45640E+00 2816 0.283E+00 0.822E-01 DAV: 2 -0.134967496248E+04 -0.99678E-02 -0.11452E-01 3392 0.432E-01 0.387E-01 DAV: 3 -0.134967428744E+04 0.67503E-03 -0.30226E-03 3456 0.841E-02 0.225E-01 DAV: 4 -0.134967418405E+04 0.10340E-03 -0.24979E-03 3264 0.708E-02 0.761E-02 DAV: 5 -0.134967416050E+04 0.23550E-04 -0.48432E-04 3424 0.346E-02 85 F= -.13715191E+04 E0= -.13715191E+04 d E =-.255449E-01 trial-energy change: -0.025545 1 .order -0.025770 -0.031916 -0.019624 step: 0.6922(harm= 0.6922) dis= 0.02633 next Energy= -1371.534986 (dE=-0.414E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134966567845E+04 0.85056E-02 -0.11633E+01 2816 0.451E+00 0.131E+00 DAV: 2 -0.134969115323E+04 -0.25475E-01 -0.29207E-01 3392 0.690E-01 0.624E-01 DAV: 3 -0.134968941240E+04 0.17408E-02 -0.77243E-03 3456 0.134E-01 0.363E-01 DAV: 4 -0.134968911266E+04 0.29974E-03 -0.64293E-03 3296 0.113E-01 0.122E-01 DAV: 5 -0.134968904664E+04 0.66023E-04 -0.12372E-03 3616 0.548E-02 0.625E-02 DAV: 6 -0.134968906282E+04 -0.16180E-04 -0.29428E-04 2944 0.219E-02 86 F= -.13715344E+04 E0= -.13715344E+04 d E =-.408901E-01 curvature: -2.27 expect dE=-0.258E+00 dE for cont linesearch -0.998E-05 trial: gam= 0.97687 g(F)= 0.114E+00 g(S)= 0.000E+00 ort =-0.186E-02 (trialstep = 0.321E+00) search vector abs. value= 0.859E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134969843148E+04 -0.93848E-02 -0.73046E+00 2816 0.357E+00 0.113E+00 DAV: 2 -0.134971450255E+04 -0.16071E-01 -0.18219E-01 3392 0.547E-01 0.551E-01 DAV: 3 -0.134971328375E+04 0.12188E-02 -0.45848E-03 3456 0.104E-01 0.329E-01 DAV: 4 -0.134971300346E+04 0.28029E-03 -0.38680E-03 3328 0.912E-02 0.831E-02 DAV: 5 -0.134971297085E+04 0.32608E-04 -0.79065E-04 3328 0.431E-02 87 F= -.13715599E+04 E0= -.13715599E+04 d E =-.254342E-01 trial-energy change: -0.025434 1 .order -0.025475 -0.036011 -0.014939 step: 0.5490(harm= 0.5490) dis= 0.02105 next Energy= -1371.565210 (dE=-0.308E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134970959690E+04 0.34066E-02 -0.36682E+00 2880 0.253E+00 0.808E-01 DAV: 2 -0.134971776874E+04 -0.81718E-02 -0.92570E-02 3360 0.389E-01 0.392E-01 DAV: 3 -0.134971712782E+04 0.64092E-03 -0.22820E-03 3488 0.751E-02 0.233E-01 DAV: 4 -0.134971696851E+04 0.15931E-03 -0.20215E-03 3264 0.671E-02 0.604E-02 DAV: 5 -0.134971694943E+04 0.19081E-04 -0.44089E-04 3264 0.324E-02 88 F= -.13715649E+04 E0= -.13715649E+04 d E =-.304395E-01 curvature: -2.10 expect dE=-0.193E+00 dE for cont linesearch -0.115E-05 trial: gam= 0.79400 g(F)= 0.916E-01 g(S)= 0.000E+00 ort =-0.685E-03 (trialstep = 0.367E+00) search vector abs. value= 0.632E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134973036531E+04 -0.13397E-01 -0.64752E+00 2816 0.337E+00 0.814E-01 DAV: 2 -0.134974418006E+04 -0.13815E-01 -0.15379E-01 3360 0.506E-01 0.345E-01 DAV: 3 -0.134974348099E+04 0.69907E-03 -0.35676E-03 3520 0.920E-02 0.203E-01 DAV: 4 -0.134974330586E+04 0.17513E-03 -0.22410E-03 3296 0.716E-02 0.743E-02 DAV: 5 -0.134974330792E+04 -0.20671E-05 -0.39390E-04 3296 0.332E-02 89 F= -.13715904E+04 E0= -.13715904E+04 d E =-.254902E-01 trial-energy change: -0.025490 1 .order -0.025656 -0.033401 -0.017910 step: 0.7909(harm= 0.7909) dis= 0.02529 next Energy= -1371.600889 (dE=-0.360E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134973744847E+04 0.58574E-02 -0.86482E+00 2816 0.389E+00 0.948E-01 DAV: 2 -0.134975585391E+04 -0.18405E-01 -0.20500E-01 3360 0.584E-01 0.401E-01 DAV: 3 -0.134975491117E+04 0.94273E-03 -0.47123E-03 3488 0.106E-01 0.235E-01 DAV: 4 -0.134975466163E+04 0.24954E-03 -0.29702E-03 3296 0.823E-02 0.852E-02 DAV: 5 -0.134975465859E+04 0.30375E-05 -0.53145E-04 3392 0.384E-02 90 F= -.13716006E+04 E0= -.13716006E+04 d E =-.357175E-01 curvature: -2.75 expect dE=-0.332E+00 dE for cont linesearch -0.514E-06 trial: gam= 1.29719 g(F)= 0.121E+00 g(S)= 0.000E+00 ort = 0.344E-03 (trialstep = 0.241E+00) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134976874088E+04 -0.14079E-01 -0.51707E+00 2816 0.301E+00 0.829E-01 DAV: 2 -0.134977983088E+04 -0.11090E-01 -0.12314E-01 3296 0.453E-01 0.407E-01 DAV: 3 -0.134977921849E+04 0.61239E-03 -0.31635E-03 3488 0.847E-02 0.228E-01 DAV: 4 -0.134977913965E+04 0.78841E-04 -0.20926E-03 3168 0.656E-02 0.700E-02 DAV: 5 -0.134977914050E+04 -0.85024E-06 -0.37977E-04 3456 0.310E-02 91 F= -.13716233E+04 E0= -.13716233E+04 d E =-.227063E-01 trial-energy change: -0.022706 1 .order -0.022682 -0.029254 -0.016110 step: 0.5359(harm= 0.5359) dis= 0.02231 next Energy= -1371.633151 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134977584653E+04 0.32931E-02 -0.77675E+00 2816 0.370E+00 0.101E+00 DAV: 2 -0.134979248779E+04 -0.16641E-01 -0.18476E-01 3328 0.555E-01 0.499E-01 DAV: 3 -0.134979154742E+04 0.94037E-03 -0.47475E-03 3552 0.104E-01 0.280E-01 DAV: 4 -0.134979139437E+04 0.15305E-03 -0.31364E-03 3232 0.806E-02 0.859E-02 DAV: 5 -0.134979138913E+04 0.52365E-05 -0.57603E-04 3520 0.382E-02 92 F= -.13716333E+04 E0= -.13716333E+04 d E =-.326660E-01 curvature: -2.62 expect dE=-0.168E+00 dE for cont linesearch -0.230E-05 trial: gam= 0.52020 g(F)= 0.644E-01 g(S)= 0.000E+00 ort = 0.102E-02 (trialstep = 0.300E+00) search vector abs. value= 0.386E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134980036720E+04 -0.89728E-02 -0.25819E+00 2816 0.213E+00 0.639E-01 DAV: 2 -0.134980603290E+04 -0.56657E-02 -0.63010E-02 3328 0.322E-01 0.243E-01 DAV: 3 -0.134980568091E+04 0.35199E-03 -0.15859E-03 3456 0.610E-02 0.136E-01 DAV: 4 -0.134980562410E+04 0.56817E-04 -0.87992E-04 3200 0.436E-02 93 F= -.13716484E+04 E0= -.13716484E+04 d E =-.151630E-01 trial-energy change: -0.015163 1 .order -0.014600 -0.019463 -0.009737 step: 0.4911(harm= 0.6000) dis= 0.01180 next Energy= -1371.651678 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134980800200E+04 -0.23211E-02 -0.10561E+00 2880 0.136E+00 0.419E-01 DAV: 2 -0.134981029207E+04 -0.22901E-02 -0.25930E-02 3328 0.207E-01 0.161E-01 DAV: 3 -0.134981014028E+04 0.15179E-03 -0.70388E-04 3520 0.412E-02 0.881E-02 DAV: 4 -0.134981011682E+04 0.23461E-04 -0.38846E-04 3072 0.292E-02 94 F= -.13716535E+04 E0= -.13716535E+04 d E =-.202199E-01 curvature: -1.55 expect dE=-0.862E-01 dE for cont linesearch -0.970E-03 ZBRENT: increasing intervall opt : 0.8736 next Energy= -1371.652954 (dE=-0.197E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134980011437E+04 0.10026E-01 -0.42114E+00 2816 0.272E+00 0.820E-01 DAV: 2 -0.134980925090E+04 -0.91365E-02 -0.10256E-01 3392 0.411E-01 0.312E-01 DAV: 3 -0.134980862207E+04 0.62883E-03 -0.26562E-03 3520 0.793E-02 0.173E-01 DAV: 4 -0.134980849732E+04 0.12475E-03 -0.15061E-03 3296 0.571E-02 0.601E-02 DAV: 5 -0.134980850100E+04 -0.36824E-05 -0.29497E-04 3264 0.261E-02 95 F= -.13716529E+04 E0= -.13716529E+04 d E =-.196669E-01 curvature: 0.85 expect dE= 0.140E+00 dE for cont linesearch 0.845E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6601 next Energy= -1371.654797 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134980857102E+04 -0.73698E-04 -0.13112E+00 2816 0.152E+00 0.447E-01 DAV: 2 -0.134981139511E+04 -0.28241E-02 -0.31538E-02 3392 0.229E-01 0.171E-01 DAV: 3 -0.134981121112E+04 0.18399E-03 -0.81313E-04 3456 0.432E-02 0.943E-02 DAV: 4 -0.134981118628E+04 0.24831E-04 -0.44367E-04 3200 0.307E-02 96 F= -.13716550E+04 E0= -.13716550E+04 d E =-.217698E-01 curvature: -1.32 expect dE=-0.120E+00 dE for cont linesearch -0.356E-04 trial: gam= 1.38617 g(F)= 0.910E-01 g(S)= 0.000E+00 ort = 0.324E-02 (trialstep = 0.171E+00) search vector abs. value= 0.842E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134981998914E+04 -0.87780E-02 -0.17980E+00 2816 0.178E+00 0.507E-01 DAV: 2 -0.134982379579E+04 -0.38066E-02 -0.42898E-02 3392 0.266E-01 0.207E-01 DAV: 3 -0.134982358066E+04 0.21513E-03 -0.10822E-03 3424 0.487E-02 0.124E-01 DAV: 4 -0.134982353378E+04 0.46878E-04 -0.75645E-04 3264 0.405E-02 97 F= -.13716689E+04 E0= -.13716689E+04 d E =-.138487E-01 trial-energy change: -0.013849 1 .order -0.013716 -0.016280 -0.011152 step: 0.5416(harm= 0.5416) dis= 0.02136 next Energy= -1371.680878 (dE=-0.258E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134982019579E+04 0.33849E-02 -0.85330E+00 2816 0.388E+00 0.112E+00 DAV: 2 -0.134983837677E+04 -0.18181E-01 -0.20689E-01 3424 0.585E-01 0.458E-01 DAV: 3 -0.134983734854E+04 0.10282E-02 -0.53205E-03 3424 0.110E-01 0.274E-01 DAV: 4 -0.134983717709E+04 0.17146E-03 -0.40240E-03 3296 0.918E-02 0.989E-02 DAV: 5 -0.134983714368E+04 0.33406E-04 -0.78561E-04 3552 0.438E-02 98 F= -.13716857E+04 E0= -.13716857E+04 d E =-.306212E-01 curvature: -2.39 expect dE=-0.131E+00 dE for cont linesearch -0.137E-02 ZBRENT: increasing intervall opt : 1.2837 next Energy= -1371.669756 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134974274566E+04 0.94431E-01 -0.34056E+01 2816 0.775E+00 0.221E+00 DAV: 2 -0.134981571290E+04 -0.72967E-01 -0.82259E-01 3392 0.116E+00 0.904E-01 DAV: 3 -0.134981172113E+04 0.39918E-02 -0.20669E-02 3456 0.215E-01 0.547E-01 DAV: 4 -0.134981088859E+04 0.83255E-03 -0.15336E-02 3296 0.181E-01 0.194E-01 DAV: 5 -0.134981078476E+04 0.10383E-03 -0.30235E-03 3552 0.859E-02 0.926E-02 DAV: 6 -0.134981081124E+04 -0.26482E-04 -0.74236E-04 3232 0.347E-02 99 F= -.13716652E+04 E0= -.13716652E+04 d E =-.101791E-01 curvature: 27.72 expect dE= 0.940E+01 dE for cont linesearch 0.189E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7084 next Energy= -1371.687487 (dE=-0.325E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134979698575E+04 0.13799E-01 -0.20450E+01 2816 0.601E+00 0.172E+00 DAV: 2 -0.134984038939E+04 -0.43404E-01 -0.49134E-01 3392 0.901E-01 0.693E-01 DAV: 3 -0.134983799852E+04 0.23909E-02 -0.12831E-02 3456 0.168E-01 0.402E-01 DAV: 4 -0.134983759555E+04 0.40297E-03 -0.89811E-03 3264 0.136E-01 0.143E-01 DAV: 5 -0.134983754601E+04 0.49540E-04 -0.16094E-03 3616 0.623E-02 0.705E-02 DAV: 6 -0.134983755671E+04 -0.10707E-04 -0.41919E-04 3040 0.258E-02 100 F= -.13716874E+04 E0= -.13716874E+04 d E =-.324097E-01 curvature: -0.27 expect dE=-0.231E-01 dE for cont linesearch -0.181E-09 trial: gam= 0.96003 g(F)= 0.858E-01 g(S)= 0.000E+00 ort =-0.238E-04 (trialstep = 0.272E+00) search vector abs. value= 0.862E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134984388764E+04 -0.63416E-02 -0.45620E+00 2816 0.283E+00 0.656E-01 DAV: 2 -0.134985332611E+04 -0.94385E-02 -0.10944E-01 3232 0.428E-01 0.328E-01 DAV: 3 -0.134985281569E+04 0.51043E-03 -0.29489E-03 3520 0.809E-02 0.184E-01 DAV: 4 -0.134985268763E+04 0.12806E-03 -0.15734E-03 3296 0.569E-02 0.724E-02 DAV: 5 -0.134985267653E+04 0.11102E-04 -0.30939E-04 3296 0.292E-02 101 F= -.13717045E+04 E0= -.13717045E+04 d E =-.170362E-01 trial-energy change: -0.017036 1 .order -0.017159 -0.023320 -0.010998 step: 0.5143(harm= 0.5143) dis= 0.02095 next Energy= -1371.709509 (dE=-0.221E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134984915046E+04 0.35372E-02 -0.36334E+00 2816 0.253E+00 0.591E-01 DAV: 2 -0.134985676636E+04 -0.76159E-02 -0.87355E-02 3392 0.381E-01 0.286E-01 DAV: 3 -0.134985638235E+04 0.38401E-03 -0.22474E-03 3424 0.712E-02 0.162E-01 DAV: 4 -0.134985629832E+04 0.84027E-04 -0.11941E-03 3296 0.501E-02 0.631E-02 DAV: 5 -0.134985629415E+04 0.41685E-05 -0.24118E-04 3008 0.262E-02 102 F= -.13717097E+04 E0= -.13717097E+04 d E =-.222896E-01 curvature: -2.58 expect dE=-0.151E+00 dE for cont linesearch -0.249E-04 trial: gam= 0.61989 g(F)= 0.586E-01 g(S)= 0.000E+00 ort = 0.288E-02 (trialstep = 0.320E+00) search vector abs. value= 0.393E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134986407456E+04 -0.77762E-02 -0.33731E+00 2816 0.244E+00 0.733E-01 DAV: 2 -0.134987130437E+04 -0.72298E-02 -0.81297E-02 3360 0.365E-01 0.344E-01 DAV: 3 -0.134987081149E+04 0.49288E-03 -0.20495E-03 3424 0.686E-02 0.202E-01 DAV: 4 -0.134987073101E+04 0.80484E-04 -0.16826E-03 3264 0.609E-02 0.537E-02 DAV: 5 -0.134987071799E+04 0.13019E-04 -0.34504E-04 3200 0.278E-02 103 F= -.13717245E+04 E0= -.13717245E+04 d E =-.147781E-01 trial-energy change: -0.014778 1 .order -0.014679 -0.019352 -0.010006 step: 0.6631(harm= 0.6631) dis= 0.01731 next Energy= -1371.729767 (dE=-0.200E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134986799331E+04 0.27377E-02 -0.38682E+00 2816 0.261E+00 0.789E-01 DAV: 2 -0.134987635703E+04 -0.83637E-02 -0.93891E-02 3392 0.392E-01 0.372E-01 DAV: 3 -0.134987576488E+04 0.59214E-03 -0.23380E-03 3456 0.738E-02 0.219E-01 DAV: 4 -0.134987564998E+04 0.11490E-03 -0.20000E-03 3328 0.668E-02 0.581E-02 DAV: 5 -0.134987563030E+04 0.19678E-04 -0.41699E-04 3232 0.306E-02 104 F= -.13717297E+04 E0= -.13717297E+04 d E =-.200113E-01 curvature: -2.16 expect dE=-0.159E+00 dE for cont linesearch -0.150E-07 trial: gam= 1.30511 g(F)= 0.737E-01 g(S)= 0.000E+00 ort =-0.523E-04 (trialstep = 0.206E+00) search vector abs. value= 0.744E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134988200992E+04 -0.63599E-02 -0.24958E+00 2816 0.209E+00 0.490E-01 DAV: 2 -0.134988724350E+04 -0.52336E-02 -0.58156E-02 3296 0.312E-01 0.217E-01 DAV: 3 -0.134988700398E+04 0.23951E-03 -0.13105E-03 3488 0.548E-02 0.129E-01 DAV: 4 -0.134988694973E+04 0.54253E-04 -0.88550E-04 3232 0.449E-02 105 F= -.13717429E+04 E0= -.13717429E+04 d E =-.131595E-01 trial-energy change: -0.013160 1 .order -0.012714 -0.015139 -0.010288 step: 0.4128(harm= 0.6421) dis= 0.01501 next Energy= -1371.748537 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134988938061E+04 -0.23766E-02 -0.25385E+00 2816 0.211E+00 0.502E-01 DAV: 2 -0.134989462607E+04 -0.52455E-02 -0.59237E-02 3296 0.316E-01 0.230E-01 DAV: 3 -0.134989437286E+04 0.25321E-03 -0.14243E-03 3488 0.571E-02 0.135E-01 DAV: 4 -0.134989431957E+04 0.53287E-04 -0.95764E-04 3200 0.465E-02 106 F= -.13717521E+04 E0= -.13717521E+04 d E =-.223417E-01 curvature: -2.35 expect dE=-0.943E-01 dE for cont linesearch -0.285E-02 ZBRENT: increasing intervall opt : 0.8271 next Energy= -1371.756245 (dE=-0.265E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134987751295E+04 0.16860E-01 -0.10138E+01 2816 0.421E+00 0.994E-01 DAV: 2 -0.134989843127E+04 -0.20918E-01 -0.23450E-01 3296 0.628E-01 0.448E-01 DAV: 3 -0.134989742252E+04 0.10088E-02 -0.55059E-03 3488 0.111E-01 0.264E-01 DAV: 4 -0.134989718360E+04 0.23892E-03 -0.35963E-03 3296 0.900E-02 0.957E-02 DAV: 5 -0.134989716762E+04 0.15979E-04 -0.71258E-04 3712 0.430E-02 107 F= -.13717584E+04 E0= -.13717584E+04 d E =-.286920E-01 curvature: -3.43 expect dE=-0.311E+00 dE for cont linesearch -0.371E-04 trial: gam= 1.25323 g(F)= 0.907E-01 g(S)= 0.000E+00 ort =-0.283E-02 (trialstep = 0.196E+00) search vector abs. value= 0.125E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134990045917E+04 -0.32756E-02 -0.38235E+00 2816 0.259E+00 0.595E-01 DAV: 2 -0.134990833184E+04 -0.78727E-02 -0.87104E-02 3264 0.382E-01 0.306E-01 DAV: 3 -0.134990793718E+04 0.39466E-03 -0.19761E-03 3552 0.678E-02 0.190E-01 DAV: 4 -0.134990785620E+04 0.80983E-04 -0.17266E-03 3200 0.641E-02 0.570E-02 DAV: 5 -0.134990785094E+04 0.52525E-05 -0.36108E-04 3264 0.295E-02 108 F= -.13717722E+04 E0= -.13717722E+04 d E =-.138102E-01 trial-energy change: -0.013810 1 .order -0.013948 -0.017095 -0.010801 step: 0.5325(harm= 0.5325) dis= 0.02532 next Energy= -1371.781651 (dE=-0.232E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134989047537E+04 0.17381E-01 -0.11274E+01 2816 0.444E+00 0.102E+00 DAV: 2 -0.134991369041E+04 -0.23215E-01 -0.25692E-01 3328 0.657E-01 0.529E-01 DAV: 3 -0.134991246149E+04 0.12289E-02 -0.58396E-03 3552 0.116E-01 0.330E-01 DAV: 4 -0.134991212543E+04 0.33606E-03 -0.51901E-03 3296 0.111E-01 0.983E-02 DAV: 5 -0.134991209120E+04 0.34234E-04 -0.10857E-03 3456 0.508E-02 0.586E-02 DAV: 6 -0.134991208682E+04 0.43797E-05 -0.34118E-04 2912 0.238E-02 109 F= -.13717817E+04 E0= -.13717817E+04 d E =-.232780E-01 curvature: -3.82 expect dE=-0.234E+00 dE for cont linesearch -0.646E-05 trial: gam= 0.55377 g(F)= 0.613E-01 g(S)= 0.000E+00 ort = 0.145E-02 (trialstep = 0.263E+00) search vector abs. value= 0.447E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134991798392E+04 -0.58927E-02 -0.24616E+00 2816 0.209E+00 0.576E-01 DAV: 2 -0.134992314990E+04 -0.51660E-02 -0.58120E-02 3360 0.311E-01 0.272E-01 DAV: 3 -0.134992280512E+04 0.34478E-03 -0.14162E-03 3488 0.571E-02 0.165E-01 DAV: 4 -0.134992274886E+04 0.56256E-04 -0.11329E-03 3232 0.523E-02 0.462E-02 DAV: 5 -0.134992275165E+04 -0.27887E-05 -0.26209E-04 3200 0.253E-02 110 F= -.13717946E+04 E0= -.13717946E+04 d E =-.128843E-01 trial-energy change: -0.012884 1 .order -0.012833 -0.016352 -0.009313 step: 0.6119(harm= 0.6119) dis= 0.01670 next Energy= -1371.800708 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134991786672E+04 0.48821E-02 -0.43004E+00 2816 0.276E+00 0.764E-01 DAV: 2 -0.134992687470E+04 -0.90080E-02 -0.10161E-01 3360 0.411E-01 0.360E-01 DAV: 3 -0.134992623777E+04 0.63694E-03 -0.24570E-03 3584 0.761E-02 0.217E-01 DAV: 4 -0.134992611595E+04 0.12182E-03 -0.20732E-03 3328 0.700E-02 0.620E-02 DAV: 5 -0.134992610218E+04 0.13771E-04 -0.47744E-04 3360 0.337E-02 111 F= -.13718008E+04 E0= -.13718008E+04 d E =-.190998E-01 curvature: -2.20 expect dE=-0.133E+00 dE for cont linesearch -0.298E-05 trial: gam= 1.01494 g(F)= 0.605E-01 g(S)= 0.000E+00 ort = 0.778E-03 (trialstep = 0.285E+00) search vector abs. value= 0.522E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134993190868E+04 -0.57927E-02 -0.33041E+00 2816 0.242E+00 0.635E-01 DAV: 2 -0.134993873846E+04 -0.68298E-02 -0.77142E-02 3360 0.360E-01 0.270E-01 DAV: 3 -0.134993834309E+04 0.39537E-03 -0.18708E-03 3520 0.666E-02 0.152E-01 DAV: 4 -0.134993828070E+04 0.62391E-04 -0.12726E-03 3328 0.523E-02 0.534E-02 DAV: 5 -0.134993827210E+04 0.86000E-05 -0.21930E-04 2944 0.251E-02 112 F= -.13718149E+04 E0= -.13718149E+04 d E =-.140913E-01 trial-energy change: -0.014091 1 .order -0.014085 -0.017474 -0.010697 step: 0.7346(harm= 0.7346) dis= 0.02224 next Energy= -1371.823342 (dE=-0.225E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134992794299E+04 0.10338E-01 -0.82307E+00 2816 0.382E+00 0.100E+00 DAV: 2 -0.134994482912E+04 -0.16886E-01 -0.19126E-01 3392 0.568E-01 0.428E-01 DAV: 3 -0.134994379235E+04 0.10368E-02 -0.46121E-03 3520 0.104E-01 0.241E-01 DAV: 4 -0.134994360560E+04 0.18675E-03 -0.31579E-03 3328 0.818E-02 0.839E-02 DAV: 5 -0.134994358381E+04 0.21793E-04 -0.56279E-04 3456 0.396E-02 113 F= -.13718231E+04 E0= -.13718231E+04 d E =-.223173E-01 curvature: -3.13 expect dE=-0.188E+00 dE for cont linesearch -0.313E-05 trial: gam= 0.95034 g(F)= 0.600E-01 g(S)= 0.000E+00 ort = 0.723E-03 (trialstep = 0.367E+00) search vector abs. value= 0.533E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134994623274E+04 -0.26271E-02 -0.57697E+00 2816 0.320E+00 0.817E-01 DAV: 2 -0.134995804343E+04 -0.11811E-01 -0.13159E-01 3264 0.470E-01 0.381E-01 DAV: 3 -0.134995733919E+04 0.70425E-03 -0.32460E-03 3520 0.875E-02 0.223E-01 DAV: 4 -0.134995722759E+04 0.11160E-03 -0.22952E-03 3328 0.712E-02 0.692E-02 DAV: 5 -0.134995721906E+04 0.85286E-05 -0.43657E-04 3328 0.335E-02 114 F= -.13718383E+04 E0= -.13718383E+04 d E =-.151367E-01 trial-energy change: -0.015137 1 .order -0.015165 -0.022276 -0.008054 step: 0.5752(harm= 0.5752) dis= 0.01793 next Energy= -1371.840576 (dE=-0.174E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134995512911E+04 0.20985E-02 -0.18499E+00 2816 0.181E+00 0.467E-01 DAV: 2 -0.134995896508E+04 -0.38360E-02 -0.42628E-02 3328 0.267E-01 0.217E-01 DAV: 3 -0.134995873393E+04 0.23115E-03 -0.10219E-03 3392 0.500E-02 0.127E-01 DAV: 4 -0.134995869740E+04 0.36531E-04 -0.73775E-04 3296 0.407E-02 115 F= -.13718406E+04 E0= -.13718406E+04 d E =-.174295E-01 curvature: -2.53 expect dE=-0.131E+00 dE for cont linesearch -0.536E-04 trial: gam= 0.87409 g(F)= 0.518E-01 g(S)= 0.000E+00 ort =-0.336E-02 (trialstep = 0.409E+00) search vector abs. value= 0.453E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134996147431E+04 -0.27404E-02 -0.59713E+00 2816 0.325E+00 0.873E-01 DAV: 2 -0.134997371784E+04 -0.12244E-01 -0.13552E-01 3328 0.475E-01 0.361E-01 DAV: 3 -0.134997298169E+04 0.73614E-03 -0.32121E-03 3488 0.883E-02 0.204E-01 DAV: 4 -0.134997287017E+04 0.11153E-03 -0.24209E-03 3328 0.738E-02 0.684E-02 DAV: 5 -0.134997285753E+04 0.12638E-04 -0.46377E-04 3392 0.338E-02 116 F= -.13718561E+04 E0= -.13718561E+04 d E =-.155648E-01 trial-energy change: -0.015565 1 .order -0.014954 -0.019989 -0.009919 step: 0.6622(harm= 0.8116) dis= 0.01882 next Energy= -1371.859343 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134997158316E+04 0.12870E-02 -0.22862E+00 2816 0.201E+00 0.550E-01 DAV: 2 -0.134997631840E+04 -0.47352E-02 -0.52075E-02 3328 0.294E-01 0.224E-01 DAV: 3 -0.134997603495E+04 0.28344E-03 -0.12069E-03 3488 0.548E-02 0.125E-01 DAV: 4 -0.134997599469E+04 0.40261E-04 -0.90298E-04 3328 0.454E-02 117 F= -.13718601E+04 E0= -.13718601E+04 d E =-.195316E-01 curvature: -3.24 expect dE=-0.194E+00 dE for cont linesearch -0.108E-03 trial: gam= 1.00319 g(F)= 0.599E-01 g(S)= 0.000E+00 ort = 0.389E-02 (trialstep = 0.398E+00) search vector abs. value= 0.524E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134998114893E+04 -0.51140E-02 -0.65740E+00 2816 0.341E+00 0.839E-01 DAV: 2 -0.134999424196E+04 -0.13093E-01 -0.15266E-01 3328 0.506E-01 0.410E-01 DAV: 3 -0.134999347744E+04 0.76453E-03 -0.42706E-03 3520 0.975E-02 0.239E-01 DAV: 4 -0.134999331733E+04 0.16011E-03 -0.26898E-03 3360 0.753E-02 0.893E-02 DAV: 5 -0.134999330442E+04 0.12914E-04 -0.52265E-04 3520 0.375E-02 118 F= -.13718789E+04 E0= -.13718789E+04 d E =-.188524E-01 trial-energy change: -0.018852 1 .order -0.018050 -0.025350 -0.010750 step: 0.5938(harm= 0.6904) dis= 0.01958 next Energy= -1371.881691 (dE=-0.216E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134999291711E+04 0.40022E-03 -0.15946E+00 2816 0.168E+00 0.420E-01 DAV: 2 -0.134999613817E+04 -0.32211E-02 -0.37023E-02 3328 0.248E-01 0.199E-01 DAV: 3 -0.134999595357E+04 0.18460E-03 -0.97889E-04 3488 0.473E-02 0.115E-01 DAV: 4 -0.134999592133E+04 0.32241E-04 -0.61720E-04 3328 0.364E-02 119 F= -.13718823E+04 E0= -.13718823E+04 d E =-.221999E-01 curvature: -2.53 expect dE=-0.887E-01 dE for cont linesearch -0.722E-04 trial: gam= 0.70622 g(F)= 0.351E-01 g(S)= 0.000E+00 ort = 0.387E-02 (trialstep = 0.437E+00) search vector abs. value= 0.302E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134999950674E+04 -0.35532E-02 -0.47404E+00 2816 0.287E+00 0.745E-01 DAV: 2 -0.135000940122E+04 -0.98945E-02 -0.11000E-01 3328 0.422E-01 0.315E-01 DAV: 3 -0.135000880955E+04 0.59167E-03 -0.24990E-03 3488 0.763E-02 0.186E-01 DAV: 4 -0.135000870454E+04 0.10501E-03 -0.20461E-03 3296 0.673E-02 0.628E-02 DAV: 5 -0.135000869442E+04 0.10113E-04 -0.37929E-04 3232 0.310E-02 120 F= -.13718950E+04 E0= -.13718950E+04 d E =-.126849E-01 trial-energy change: -0.012685 1 .order -0.012094 -0.016533 -0.007656 step: 0.6705(harm= 0.8136) dis= 0.01977 next Energy= -1371.897114 (dE=-0.148E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135000878387E+04 -0.79338E-04 -0.13538E+00 2880 0.153E+00 0.404E-01 DAV: 2 -0.135001166622E+04 -0.28823E-02 -0.31697E-02 3360 0.226E-01 0.168E-01 DAV: 3 -0.135001149779E+04 0.16843E-03 -0.68205E-04 3424 0.405E-02 0.992E-02 DAV: 4 -0.135001146916E+04 0.28625E-04 -0.57805E-04 3232 0.362E-02 121 F= -.13718977E+04 E0= -.13718977E+04 d E =-.153869E-01 curvature: -2.78 expect dE=-0.125E+00 dE for cont linesearch -0.978E-04 trial: gam= 1.23481 g(F)= 0.450E-01 g(S)= 0.000E+00 ort = 0.326E-02 (trialstep = 0.284E+00) search vector abs. value= 0.513E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135001839733E+04 -0.68995E-02 -0.33401E+00 2816 0.239E+00 0.536E-01 DAV: 2 -0.135002537649E+04 -0.69792E-02 -0.75863E-02 3264 0.347E-01 0.250E-01 DAV: 3 -0.135002504529E+04 0.33120E-03 -0.16270E-03 3456 0.614E-02 0.148E-01 DAV: 4 -0.135002499566E+04 0.49635E-04 -0.13382E-03 3264 0.550E-02 0.505E-02 DAV: 5 -0.135002499522E+04 0.43685E-06 -0.24080E-04 3104 0.245E-02 122 F= -.13719103E+04 E0= -.13719103E+04 d E =-.126074E-01 trial-energy change: -0.012607 1 .order -0.012102 -0.013929 -0.010275 step: 0.5810(harm= 1.0842) dis= 0.02395 next Energy= -1371.916218 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135002721280E+04 -0.22171E-02 -0.36246E+00 2816 0.249E+00 0.560E-01 DAV: 2 -0.135003482220E+04 -0.76094E-02 -0.82208E-02 3232 0.361E-01 0.259E-01 DAV: 3 -0.135003445493E+04 0.36726E-03 -0.17084E-03 3456 0.631E-02 0.154E-01 DAV: 4 -0.135003439093E+04 0.64007E-04 -0.14111E-03 3232 0.569E-02 0.512E-02 DAV: 5 -0.135003438850E+04 0.24233E-05 -0.26326E-04 3200 0.256E-02 123 F= -.13719187E+04 E0= -.13719187E+04 d E =-.209766E-01 curvature: -3.43 expect dE=-0.105E+00 dE for cont linesearch -0.256E-02 ZBRENT: increasing intervall opt : 1.1743 next Energy= -1371.920419 (dE=-0.227E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135000973534E+04 0.24656E-01 -0.14504E+01 2816 0.499E+00 0.112E+00 DAV: 2 -0.135004000693E+04 -0.30272E-01 -0.32736E-01 3264 0.721E-01 0.516E-01 DAV: 3 -0.135003850292E+04 0.15040E-02 -0.68600E-03 3488 0.126E-01 0.306E-01 DAV: 4 -0.135003818355E+04 0.31937E-03 -0.55448E-03 3232 0.113E-01 0.101E-01 DAV: 5 -0.135003817766E+04 0.58936E-05 -0.10523E-03 3488 0.503E-02 0.560E-02 DAV: 6 -0.135003818764E+04 -0.99757E-05 -0.27937E-04 2880 0.219E-02 124 F= -.13719202E+04 E0= -.13719202E+04 d E =-.225223E-01 curvature: -2.37 expect dE=-0.296E+00 dE for cont linesearch -0.114E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9097 next Energy= -1371.922282 (dE=-0.246E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135003351926E+04 0.46584E-02 -0.28785E+00 2816 0.222E+00 0.486E-01 DAV: 2 -0.135003945129E+04 -0.59320E-02 -0.64722E-02 3360 0.321E-01 0.233E-01 DAV: 3 -0.135003912953E+04 0.32176E-03 -0.13285E-03 3456 0.556E-02 0.140E-01 DAV: 4 -0.135003907299E+04 0.56539E-04 -0.11203E-03 3264 0.498E-02 0.453E-02 DAV: 5 -0.135003907484E+04 -0.18504E-05 -0.19181E-04 2912 0.222E-02 125 F= -.13719221E+04 E0= -.13719221E+04 d E =-.244486E-01 curvature: -4.31 expect dE=-0.300E+00 dE for cont linesearch -0.736E-05 trial: gam= 1.71869 g(F)= 0.695E-01 g(S)= 0.000E+00 ort = 0.936E-03 (trialstep = 0.132E+00) search vector abs. value= 0.159E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135004334692E+04 -0.42739E-02 -0.21367E+00 2816 0.192E+00 0.392E-01 DAV: 2 -0.135004770239E+04 -0.43555E-02 -0.47444E-02 3264 0.276E-01 0.201E-01 DAV: 3 -0.135004750138E+04 0.20101E-03 -0.10020E-03 3456 0.464E-02 0.122E-01 DAV: 4 -0.135004744822E+04 0.53154E-04 -0.84908E-04 3232 0.436E-02 126 F= -.13719303E+04 E0= -.13719303E+04 d E =-.816245E-02 trial-energy change: -0.008162 1 .order -0.007732 -0.009410 -0.006055 step: 0.2335(harm= 0.3710) dis= 0.01779 next Energy= -1371.932799 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135004972645E+04 -0.22251E-02 -0.12572E+00 2816 0.147E+00 0.315E-01 DAV: 2 -0.135005233690E+04 -0.26104E-02 -0.28842E-02 3264 0.214E-01 0.160E-01 DAV: 3 -0.135005222834E+04 0.10855E-03 -0.63641E-04 3520 0.383E-02 0.962E-02 DAV: 4 -0.135005221519E+04 0.13150E-04 -0.58435E-04 3008 0.358E-02 127 F= -.13719349E+04 E0= -.13719349E+04 d E =-.127421E-01 curvature: -2.77 expect dE=-0.106E+00 dE for cont linesearch -0.181E-02 ZBRENT: increasing intervall opt : 0.4360 next Energy= -1371.938638 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135004788572E+04 0.43426E-02 -0.50172E+00 2816 0.293E+00 0.615E-01 DAV: 2 -0.135005829603E+04 -0.10410E-01 -0.11353E-01 3264 0.425E-01 0.312E-01 DAV: 3 -0.135005784537E+04 0.45065E-03 -0.23960E-03 3392 0.735E-02 0.190E-01 DAV: 4 -0.135005776021E+04 0.85160E-04 -0.22054E-03 3232 0.697E-02 0.657E-02 DAV: 5 -0.135005775092E+04 0.92870E-05 -0.40233E-04 3296 0.312E-02 128 F= -.13719400E+04 E0= -.13719400E+04 d E =-.178338E-01 curvature: -5.78 expect dE=-0.228E+00 dE for cont linesearch -0.492E-03 ZBRENT: increasing intervall opt : 0.8409 next Energy= -1371.936340 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135001299152E+04 0.44769E-01 -0.20027E+01 2816 0.586E+00 0.121E+00 DAV: 2 -0.135005476007E+04 -0.41769E-01 -0.45142E-01 3296 0.848E-01 0.613E-01 DAV: 3 -0.135005294729E+04 0.18128E-02 -0.91931E-03 3488 0.144E-01 0.374E-01 DAV: 4 -0.135005255018E+04 0.39711E-03 -0.84109E-03 3232 0.136E-01 0.126E-01 DAV: 5 -0.135005251706E+04 0.33121E-04 -0.15661E-03 3488 0.610E-02 0.683E-02 DAV: 6 -0.135005253697E+04 -0.19919E-04 -0.45860E-04 3008 0.271E-02 129 F= -.13719336E+04 E0= -.13719336E+04 d E =-.114415E-01 curvature: 42.54 expect dE= 0.520E+01 dE for cont linesearch 0.562E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5180 next Energy= -1371.940437 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135003365604E+04 0.18861E-01 -0.12723E+01 2816 0.468E+00 0.954E-01 DAV: 2 -0.135005995935E+04 -0.26303E-01 -0.28531E-01 3264 0.675E-01 0.494E-01 DAV: 3 -0.135005876991E+04 0.11894E-02 -0.59510E-03 3456 0.115E-01 0.304E-01 DAV: 4 -0.135005850805E+04 0.26187E-03 -0.54050E-03 3328 0.109E-01 0.102E-01 DAV: 5 -0.135005849399E+04 0.14054E-04 -0.99130E-04 3584 0.482E-02 130 F= -.13719405E+04 E0= -.13719405E+04 d E =-.183702E-01 curvature: -0.36 expect dE=-0.172E-01 dE for cont linesearch -0.558E-06 trial: gam= 0.48046 g(F)= 0.478E-01 g(S)= 0.000E+00 ort = 0.157E-02 (trialstep = 0.209E+00) search vector abs. value= 0.416E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135006268804E+04 -0.41800E-02 -0.14174E+00 2816 0.156E+00 0.431E-01 DAV: 2 -0.135006566172E+04 -0.29737E-02 -0.33656E-02 3296 0.233E-01 0.207E-01 DAV: 3 -0.135006545336E+04 0.20835E-03 -0.83037E-04 3424 0.432E-02 0.116E-01 DAV: 4 -0.135006539661E+04 0.56755E-04 -0.50021E-04 3296 0.341E-02 131 F= -.13719487E+04 E0= -.13719487E+04 d E =-.816350E-02 trial-energy change: -0.008164 1 .order -0.007930 -0.010166 -0.005693 step: 0.4759(harm= 0.4759) dis= 0.01938 next Energy= -1371.952050 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135006405199E+04 0.14014E-02 -0.22983E+00 2880 0.198E+00 0.565E-01 DAV: 2 -0.135006904432E+04 -0.49923E-02 -0.56454E-02 3296 0.300E-01 0.267E-01 DAV: 3 -0.135006874109E+04 0.30323E-03 -0.13879E-03 3456 0.577E-02 0.148E-01 DAV: 4 -0.135006868247E+04 0.58622E-04 -0.88444E-04 3328 0.448E-02 132 F= -.13719535E+04 E0= -.13719535E+04 d E =-.130130E-01 curvature: -2.04 expect dE=-0.772E-01 dE for cont linesearch -0.777E-04 trial: gam= 0.64791 g(F)= 0.379E-01 g(S)= 0.000E+00 ort = 0.398E-02 (trialstep = 0.263E+00) search vector abs. value= 0.218E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135007504731E+04 -0.63062E-02 -0.11999E+00 2880 0.143E+00 0.418E-01 DAV: 2 -0.135007760428E+04 -0.25570E-02 -0.28411E-02 3328 0.212E-01 0.170E-01 DAV: 3 -0.135007744240E+04 0.16189E-03 -0.65565E-04 3392 0.402E-02 0.988E-02 DAV: 4 -0.135007742994E+04 0.12461E-04 -0.59074E-04 3200 0.353E-02 133 F= -.13719629E+04 E0= -.13719629E+04 d E =-.940104E-02 trial-energy change: -0.009401 1 .order -0.008841 -0.010625 -0.007057 step: 0.4591(harm= 0.7824) dis= 0.01340 next Energy= -1371.965782 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135008036018E+04 -0.29178E-02 -0.67276E-01 2944 0.107E+00 0.321E-01 DAV: 2 -0.135008179438E+04 -0.14342E-02 -0.16107E-02 3328 0.159E-01 0.130E-01 DAV: 3 -0.135008169630E+04 0.98079E-04 -0.37714E-04 3296 0.308E-02 134 F= -.13719676E+04 E0= -.13719676E+04 d E =-.141357E-01 curvature: -1.29 expect dE=-0.258E-01 dE for cont linesearch -0.211E-02 ZBRENT: increasing intervall opt : 0.8518 next Energy= -1371.971905 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135007965904E+04 0.21353E-02 -0.26489E+00 2816 0.213E+00 0.631E-01 DAV: 2 -0.135008502327E+04 -0.53642E-02 -0.60301E-02 3392 0.311E-01 0.254E-01 DAV: 3 -0.135008466933E+04 0.35394E-03 -0.14630E-03 3584 0.577E-02 0.145E-01 DAV: 4 -0.135008459274E+04 0.76582E-04 -0.10801E-03 3264 0.499E-02 0.424E-02 DAV: 5 -0.135008459307E+04 -0.32509E-06 -0.18913E-04 2912 0.222E-02 135 F= -.13719714E+04 E0= -.13719714E+04 d E =-.179158E-01 curvature: -2.61 expect dE=-0.150E+00 dE for cont linesearch -0.113E-05 trial: gam= 1.76596 g(F)= 0.576E-01 g(S)= 0.000E+00 ort =-0.307E-03 (trialstep = 0.113E+00) search vector abs. value= 0.735E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135008856486E+04 -0.39721E-02 -0.67844E-01 2944 0.107E+00 0.263E-01 DAV: 2 -0.135009001446E+04 -0.14496E-02 -0.15672E-02 3296 0.157E-01 0.119E-01 DAV: 3 -0.135008994668E+04 0.67786E-04 -0.33921E-04 3328 0.288E-02 136 F= -.13719772E+04 E0= -.13719772E+04 d E =-.580744E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005807 1 .order -0.005683 -0.006431 -0.004934 step: 0.4505(harm= 0.4838) dis= 0.02526 next Energy= -1371.985238 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135008607519E+04 0.39393E-02 -0.60726E+00 2816 0.321E+00 0.784E-01 DAV: 2 -0.135009833668E+04 -0.12261E-01 -0.13528E-01 3296 0.465E-01 0.361E-01 DAV: 3 -0.135009772556E+04 0.61112E-03 -0.31462E-03 3456 0.845E-02 0.207E-01 DAV: 4 -0.135009762856E+04 0.97001E-04 -0.21944E-03 3232 0.685E-02 0.693E-02 DAV: 5 -0.135009761794E+04 0.10618E-04 -0.39304E-04 3424 0.325E-02 137 F= -.13719861E+04 E0= -.13719861E+04 d E =-.147070E-01 curvature: -3.09 expect dE=-0.925E-01 dE for cont linesearch -0.310E-03 ZBRENT: extrapolating opt : 0.5330 next Energy= -1371.986487 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135009692517E+04 0.70339E-03 -0.36215E-01 2944 0.783E-01 0.198E-01 DAV: 2 -0.135009770622E+04 -0.78105E-03 -0.84666E-03 3360 0.115E-01 0.875E-02 DAV: 3 -0.135009766970E+04 0.36523E-04 -0.17802E-04 2944 0.218E-02 138 F= -.13719865E+04 E0= -.13719865E+04 d E =-.150274E-01 curvature: -3.53 expect dE=-0.127E+00 dE for cont linesearch -0.490E-05 trial: gam= 0.46834 g(F)= 0.360E-01 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.197E+00) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135010230197E+04 -0.45958E-02 -0.60989E-01 2880 0.102E+00 0.309E-01 DAV: 2 -0.135010357567E+04 -0.12737E-02 -0.14555E-02 3328 0.154E-01 0.147E-01 DAV: 3 -0.135010349496E+04 0.80706E-04 -0.41848E-04 3232 0.312E-02 139 F= -.13719923E+04 E0= -.13719923E+04 d E =-.588799E-02 trial-energy change: -0.005888 1 .order -0.005758 -0.006994 -0.004521 step: 0.5563(harm= 0.5563) dis= 0.01776 next Energy= -1371.996344 (dE=-0.989E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135010400273E+04 -0.42707E-03 -0.20397E+00 2880 0.186E+00 0.573E-01 DAV: 2 -0.135010818924E+04 -0.41865E-02 -0.48280E-02 3296 0.281E-01 0.280E-01 DAV: 3 -0.135010787876E+04 0.31048E-03 -0.14278E-03 3456 0.581E-02 0.150E-01 DAV: 4 -0.135010782629E+04 0.52474E-04 -0.77842E-04 3264 0.418E-02 140 F= -.13719967E+04 E0= -.13719967E+04 d E =-.102842E-01 curvature: -1.54 expect dE=-0.560E-01 dE for cont linesearch -0.144E-04 trial: gam= 0.99893 g(F)= 0.365E-01 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.230E+00) search vector abs. value= 0.230E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135011359041E+04 -0.57116E-02 -0.93865E-01 2880 0.125E+00 0.297E-01 DAV: 2 -0.135011545327E+04 -0.18629E-02 -0.20904E-02 3264 0.183E-01 0.139E-01 DAV: 3 -0.135011534730E+04 0.10598E-03 -0.50599E-04 3328 0.347E-02 0.816E-02 DAV: 4 -0.135011533209E+04 0.15205E-04 -0.44670E-04 3104 0.310E-02 141 F= -.13720043E+04 E0= -.13720043E+04 d E =-.760989E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007610 1 .order -0.007175 -0.008060 -0.006290 step: 0.9187(harm= 1.0459) dis= 0.03376 next Energy= -1372.015091 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135011148270E+04 0.38646E-02 -0.84263E+00 2816 0.374E+00 0.876E-01 DAV: 2 -0.135012804235E+04 -0.16560E-01 -0.18504E-01 3328 0.545E-01 0.410E-01 DAV: 3 -0.135012704012E+04 0.10022E-02 -0.44027E-03 3520 0.100E-01 0.241E-01 DAV: 4 -0.135012681139E+04 0.22874E-03 -0.37078E-03 3328 0.894E-02 0.829E-02 DAV: 5 -0.135012678952E+04 0.21866E-04 -0.68541E-04 3488 0.414E-02 142 F= -.13720159E+04 E0= -.13720159E+04 d E =-.191771E-01 curvature: -3.34 expect dE=-0.140E+00 dE for cont linesearch -0.432E-03 trial: gam= 1.06264 g(F)= 0.418E-01 g(S)= 0.000E+00 ort = 0.545E-02 (trialstep = 0.270E+00) search vector abs. value= 0.313E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135013255517E+04 -0.57438E-02 -0.17588E+00 2880 0.172E+00 0.556E-01 DAV: 2 -0.135013630517E+04 -0.37500E-02 -0.42292E-02 3264 0.261E-01 0.218E-01 DAV: 3 -0.135013601329E+04 0.29188E-03 -0.11159E-03 3392 0.540E-02 0.121E-01 DAV: 4 -0.135013596297E+04 0.50316E-04 -0.67673E-04 3232 0.389E-02 143 F= -.13720252E+04 E0= -.13720252E+04 d E =-.930582E-02 trial-energy change: -0.009306 1 .order -0.008966 -0.012847 -0.005084 step: 0.4466(harm= 0.4466) dis= 0.01964 next Energy= -1372.026545 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135013670679E+04 -0.69350E-03 -0.75886E-01 2880 0.113E+00 0.370E-01 DAV: 2 -0.135013830027E+04 -0.15935E-02 -0.18311E-02 3328 0.172E-01 0.151E-01 DAV: 3 -0.135013816021E+04 0.14006E-03 -0.50478E-04 3264 0.370E-02 0.816E-02 DAV: 4 -0.135013813367E+04 0.26542E-04 -0.31807E-04 3072 0.274E-02 144 F= -.13720274E+04 E0= -.13720274E+04 d E =-.115265E-01 curvature: -1.47 expect dE=-0.338E-01 dE for cont linesearch -0.354E-04 trial: gam= 0.63418 g(F)= 0.231E-01 g(S)= 0.000E+00 ort = 0.275E-02 (trialstep = 0.305E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135014233581E+04 -0.41756E-02 -0.10047E+00 2880 0.130E+00 0.412E-01 DAV: 2 -0.135014441016E+04 -0.20744E-02 -0.23908E-02 3328 0.198E-01 0.215E-01 DAV: 3 -0.135014427824E+04 0.13192E-03 -0.70209E-04 3360 0.397E-02 0.116E-01 DAV: 4 -0.135014427680E+04 0.14383E-05 -0.43033E-04 3104 0.288E-02 145 F= -.13720339E+04 E0= -.13720339E+04 d E =-.644100E-02 trial-energy change: -0.006441 1 .order -0.006089 -0.007572 -0.004606 step: 0.7793(harm= 0.7793) dis= 0.02544 next Energy= -1372.037107 (dE=-0.967E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135014356578E+04 0.71246E-03 -0.24241E+00 2816 0.203E+00 0.642E-01 DAV: 2 -0.135014856541E+04 -0.49996E-02 -0.57804E-02 3328 0.308E-01 0.333E-01 DAV: 3 -0.135014822572E+04 0.33968E-03 -0.17005E-03 3520 0.620E-02 0.179E-01 DAV: 4 -0.135014820218E+04 0.23547E-04 -0.10375E-03 3296 0.448E-02 0.558E-02 DAV: 5 -0.135014819589E+04 0.62855E-05 -0.18414E-04 2880 0.240E-02 146 F= -.13720382E+04 E0= -.13720382E+04 d E =-.107446E-01 curvature: -2.39 expect dE=-0.866E-01 dE for cont linesearch -0.592E-04 trial: gam= 1.54976 g(F)= 0.362E-01 g(S)= 0.000E+00 ort = 0.194E-02 (trialstep = 0.149E+00) search vector abs. value= 0.408E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135015248614E+04 -0.42840E-02 -0.62430E-01 2880 0.102E+00 0.262E-01 DAV: 2 -0.135015376759E+04 -0.12814E-02 -0.13973E-02 3328 0.149E-01 0.108E-01 DAV: 3 -0.135015369763E+04 0.69957E-04 -0.29760E-04 3264 0.272E-02 147 F= -.13720434E+04 E0= -.13720434E+04 d E =-.524996E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005250 1 .order -0.005244 -0.005853 -0.004635 step: 0.5973(harm= 0.7177) dis= 0.03239 next Energy= -1372.052250 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135015359135E+04 0.17623E-03 -0.55923E+00 2816 0.306E+00 0.786E-01 DAV: 2 -0.135016451719E+04 -0.10926E-01 -0.12176E-01 3392 0.445E-01 0.331E-01 DAV: 3 -0.135016390528E+04 0.61192E-03 -0.29077E-03 3488 0.819E-02 0.193E-01 DAV: 4 -0.135016377472E+04 0.13056E-03 -0.22260E-03 3296 0.719E-02 0.650E-02 DAV: 5 -0.135016376622E+04 0.84998E-05 -0.40764E-04 3328 0.333E-02 148 F= -.13720526E+04 E0= -.13720526E+04 d E =-.144134E-01 curvature: -3.57 expect dE=-0.112E+00 dE for cont linesearch -0.822E-03 ZBRENT: extrapolating opt : 0.8008 next Energy= -1372.053585 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135016283327E+04 0.94144E-03 -0.11592E+00 2816 0.139E+00 0.362E-01 DAV: 2 -0.135016521854E+04 -0.23853E-02 -0.26178E-02 3392 0.205E-01 0.150E-01 DAV: 3 -0.135016507896E+04 0.13957E-03 -0.57486E-04 3424 0.384E-02 0.880E-02 DAV: 4 -0.135016505436E+04 0.24609E-04 -0.51840E-04 3104 0.349E-02 149 F= -.13720534E+04 E0= -.13720534E+04 d E =-.152184E-01 curvature: -4.28 expect dE=-0.230E+00 dE for cont linesearch -0.126E-03 trial: gam= 1.49687 g(F)= 0.536E-01 g(S)= 0.000E+00 ort =-0.346E-02 (trialstep = 0.119E+00) search vector abs. value= 0.958E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135016932419E+04 -0.42452E-02 -0.84370E-01 2880 0.118E+00 0.313E-01 DAV: 2 -0.135017104348E+04 -0.17193E-02 -0.18989E-02 3264 0.175E-01 0.156E-01 DAV: 3 -0.135017095933E+04 0.84150E-04 -0.45711E-04 3392 0.336E-02 150 F= -.13720588E+04 E0= -.13720588E+04 d E =-.540490E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005405 1 .order -0.005162 -0.005770 -0.004555 step: 0.4767(harm= 0.5658) dis= 0.04024 next Energy= -1372.067102 (dE=-0.137E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135016706734E+04 0.39761E-02 -0.75216E+00 2816 0.353E+00 0.931E-01 DAV: 2 -0.135018183637E+04 -0.14769E-01 -0.16302E-01 3264 0.515E-01 0.466E-01 DAV: 3 -0.135018110470E+04 0.73167E-03 -0.40264E-03 3520 0.963E-02 0.269E-01 DAV: 4 -0.135018105258E+04 0.52113E-04 -0.30842E-03 3296 0.832E-02 0.750E-02 DAV: 5 -0.135018102451E+04 0.28071E-04 -0.60342E-04 3456 0.389E-02 151 F= -.13720672E+04 E0= -.13720672E+04 d E =-.137783E-01 curvature: -5.37 expect dE=-0.171E+00 dE for cont linesearch -0.310E-03 ZBRENT: extrapolating opt : 0.5630 next Energy= -1372.067503 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135018075827E+04 0.29431E-03 -0.44085E-01 2944 0.853E-01 0.231E-01 DAV: 2 -0.135018169544E+04 -0.93717E-03 -0.10103E-02 3296 0.127E-01 0.112E-01 DAV: 3 -0.135018164971E+04 0.45731E-04 -0.22578E-04 3136 0.251E-02 152 F= -.13720674E+04 E0= -.13720674E+04 d E =-.139534E-01 curvature: -5.56 expect dE=-0.223E+00 dE for cont linesearch -0.758E-04 trial: gam= 0.61247 g(F)= 0.401E-01 g(S)= 0.000E+00 ort =-0.361E-02 (trialstep = 0.208E+00) search vector abs. value= 0.395E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135018681557E+04 -0.51201E-02 -0.11304E+00 2816 0.136E+00 0.402E-01 DAV: 2 -0.135018904169E+04 -0.22261E-02 -0.24852E-02 3264 0.201E-01 0.163E-01 DAV: 3 -0.135018893928E+04 0.10241E-03 -0.65702E-04 3392 0.381E-02 0.883E-02 DAV: 4 -0.135018893662E+04 0.26614E-05 -0.35601E-04 3136 0.280E-02 153 F= -.13720740E+04 E0= -.13720740E+04 d E =-.668697E-02 trial-energy change: -0.006687 1 .order -0.006367 -0.007888 -0.004847 step: 0.5393(harm= 0.5393) dis= 0.02921 next Energy= -1372.077586 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135018938965E+04 -0.45037E-03 -0.28963E+00 2816 0.218E+00 0.644E-01 DAV: 2 -0.135019527644E+04 -0.58868E-02 -0.65099E-02 3264 0.324E-01 0.263E-01 DAV: 3 -0.135019495502E+04 0.32142E-03 -0.16443E-03 3520 0.618E-02 0.141E-01 DAV: 4 -0.135019492544E+04 0.29582E-04 -0.97836E-04 3328 0.453E-02 154 F= -.13720790E+04 E0= -.13720790E+04 d E =-.116464E-01 curvature: -2.81 expect dE=-0.877E-01 dE for cont linesearch -0.151E-04 trial: gam= 0.62638 g(F)= 0.313E-01 g(S)= 0.000E+00 ort = 0.146E-02 (trialstep = 0.274E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020076391E+04 -0.58089E-02 -0.11022E+00 2816 0.137E+00 0.503E-01 DAV: 2 -0.135020293131E+04 -0.21674E-02 -0.26007E-02 3424 0.206E-01 0.205E-01 DAV: 3 -0.135020272533E+04 0.20599E-03 -0.83704E-04 3392 0.438E-02 0.108E-01 DAV: 4 -0.135020269654E+04 0.28788E-04 -0.50930E-04 3200 0.316E-02 155 F= -.13720860E+04 E0= -.13720860E+04 d E =-.697263E-02 trial-energy change: -0.006973 1 .order -0.006492 -0.008821 -0.004163 step: 0.4026(harm= 0.5193) dis= 0.01426 next Energy= -1372.087001 (dE=-0.800E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020427370E+04 -0.15484E-02 -0.24281E-01 2944 0.642E-01 0.245E-01 DAV: 2 -0.135020475525E+04 -0.48155E-03 -0.58781E-03 3392 0.975E-02 0.103E-01 DAV: 3 -0.135020470468E+04 0.50571E-04 -0.18164E-04 2880 0.211E-02 156 F= -.13720876E+04 E0= -.13720876E+04 d E =-.859798E-02 curvature: -1.17 expect dE=-0.125E-01 dE for cont linesearch -0.480E-03 ZBRENT: increasing intervall opt : 0.6594 next Energy= -1372.088207 (dE=-0.920E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020403585E+04 0.71940E-03 -0.95486E-01 2816 0.127E+00 0.478E-01 DAV: 2 -0.135020581412E+04 -0.17783E-02 -0.21800E-02 3392 0.189E-01 0.199E-01 DAV: 3 -0.135020563460E+04 0.17952E-03 -0.76633E-04 3456 0.407E-02 0.102E-01 DAV: 4 -0.135020559717E+04 0.37426E-04 -0.38480E-04 3168 0.286E-02 157 F= -.13720877E+04 E0= -.13720877E+04 d E =-.870831E-02 curvature: -1.48 expect dE=-0.504E-01 dE for cont linesearch -0.598E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5314 next Energy= -1372.088270 (dE=-0.927E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020526760E+04 0.36700E-03 -0.23777E-01 2944 0.637E-01 0.227E-01 DAV: 2 -0.135020573105E+04 -0.46345E-03 -0.54264E-03 3328 0.939E-02 0.929E-02 DAV: 3 -0.135020568521E+04 0.45834E-04 -0.15533E-04 2688 0.191E-02 158 F= -.13720882E+04 E0= -.13720882E+04 d E =-.918887E-02 curvature: -1.38 expect dE=-0.271E-01 dE for cont linesearch -0.569E-06 trial: gam= 0.79843 g(F)= 0.196E-01 g(S)= 0.000E+00 ort = 0.278E-03 (trialstep = 0.326E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135020906513E+04 -0.33341E-02 -0.11472E+00 2816 0.141E+00 0.408E-01 DAV: 2 -0.135021136988E+04 -0.23048E-02 -0.26052E-02 3296 0.207E-01 0.171E-01 DAV: 3 -0.135021118644E+04 0.18345E-03 -0.68001E-04 3552 0.398E-02 0.971E-02 DAV: 4 -0.135021114565E+04 0.40790E-04 -0.41263E-04 3136 0.302E-02 159 F= -.13720928E+04 E0= -.13720928E+04 d E =-.461734E-02 trial-energy change: -0.004617 1 .order -0.004450 -0.006464 -0.002436 step: 0.5226(harm= 0.5226) dis= 0.01562 next Energy= -1372.093379 (dE=-0.519E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135021198034E+04 -0.79390E-03 -0.41903E-01 2880 0.849E-01 0.259E-01 DAV: 2 -0.135021280951E+04 -0.82917E-03 -0.95660E-03 3392 0.125E-01 0.110E-01 DAV: 3 -0.135021274572E+04 0.63791E-04 -0.27218E-04 3264 0.257E-02 160 F= -.13720939E+04 E0= -.13720939E+04 d E =-.569785E-02 curvature: -1.84 expect dE=-0.229E-01 dE for cont linesearch -0.393E-04 trial: gam= 0.44133 g(F)= 0.124E-01 g(S)= 0.000E+00 ort = 0.173E-02 (trialstep = 0.365E+00) search vector abs. value= 0.412E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135021646734E+04 -0.36578E-02 -0.48125E-01 2816 0.920E-01 0.312E-01 DAV: 2 -0.135021742666E+04 -0.95932E-03 -0.11763E-02 3360 0.141E-01 0.153E-01 DAV: 3 -0.135021733399E+04 0.92675E-04 -0.43332E-04 3424 0.317E-02 161 F= -.13720976E+04 E0= -.13720976E+04 d E =-.370744E-02 trial-energy change: -0.003707 1 .order -0.003601 -0.004810 -0.002393 step: 0.7264(harm= 0.7264) dis= 0.01069 next Energy= -1372.098676 (dE=-0.479E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135021863486E+04 -0.12082E-02 -0.46913E-01 2816 0.907E-01 0.326E-01 DAV: 2 -0.135021950983E+04 -0.87498E-03 -0.11160E-02 3392 0.139E-01 0.162E-01 DAV: 3 -0.135021941962E+04 0.90215E-04 -0.46035E-04 3424 0.327E-02 162 F= -.13720988E+04 E0= -.13720988E+04 d E =-.491294E-02 curvature: -1.14 expect dE=-0.164E-01 dE for cont linesearch -0.111E-05 trial: gam= 1.26347 g(F)= 0.144E-01 g(S)= 0.000E+00 ort =-0.201E-03 (trialstep = 0.226E+00) search vector abs. value= 0.797E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135022210768E+04 -0.25979E-02 -0.36205E-01 2816 0.798E-01 0.269E-01 DAV: 2 -0.135022280136E+04 -0.69367E-03 -0.84543E-03 3296 0.120E-01 0.101E-01 DAV: 3 -0.135022274758E+04 0.53776E-04 -0.27983E-04 3296 0.248E-02 163 F= -.13721015E+04 E0= -.13721015E+04 d E =-.273275E-02 trial-energy change: -0.002733 1 .order -0.002675 -0.003207 -0.002143 step: 0.6814(harm= 0.6814) dis= 0.01326 next Energy= -1372.103638 (dE=-0.483E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135022331659E+04 -0.51523E-03 -0.14705E+00 2816 0.161E+00 0.535E-01 DAV: 2 -0.135022617852E+04 -0.28619E-02 -0.34632E-02 3360 0.242E-01 0.201E-01 DAV: 3 -0.135022593086E+04 0.24766E-03 -0.11062E-03 3488 0.497E-02 0.114E-01 DAV: 4 -0.135022585980E+04 0.71055E-04 -0.64966E-04 3232 0.404E-02 164 F= -.13721034E+04 E0= -.13721034E+04 d E =-.463162E-02 curvature: -1.91 expect dE=-0.289E-01 dE for cont linesearch -0.154E-03 trial: gam= 1.10800 g(F)= 0.151E-01 g(S)= 0.000E+00 ort =-0.253E-02 (trialstep = 0.235E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135022768528E+04 -0.17544E-02 -0.47705E-01 2880 0.913E-01 0.257E-01 DAV: 2 -0.135022868073E+04 -0.99545E-03 -0.11607E-02 3296 0.140E-01 0.108E-01 DAV: 3 -0.135022861700E+04 0.63733E-04 -0.31936E-04 3328 0.282E-02 165 F= -.13721059E+04 E0= -.13721059E+04 d E =-.242854E-02 trial-energy change: -0.002429 1 .order -0.002263 -0.002901 -0.001626 step: 0.5356(harm= 0.5356) dis= 0.01166 next Energy= -1372.106735 (dE=-0.330E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135022855623E+04 0.12450E-03 -0.76414E-01 2816 0.116E+00 0.331E-01 DAV: 2 -0.135023003207E+04 -0.14758E-02 -0.17457E-02 3296 0.173E-01 0.145E-01 DAV: 3 -0.135022993534E+04 0.96731E-04 -0.53942E-04 3488 0.347E-02 166 F= -.13721068E+04 E0= -.13721068E+04 d E =-.331856E-02 curvature: -2.33 expect dE=-0.276E-01 dE for cont linesearch -0.424E-04 trial: gam= 0.58381 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.140E-02 (trialstep = 0.295E+00) search vector abs. value= 0.468E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135023206894E+04 -0.20369E-02 -0.36316E-01 2944 0.804E-01 0.283E-01 DAV: 2 -0.135023281572E+04 -0.74679E-03 -0.88521E-03 3360 0.124E-01 0.136E-01 DAV: 3 -0.135023275623E+04 0.59495E-04 -0.28548E-04 3040 0.256E-02 167 F= -.13721093E+04 E0= -.13721093E+04 d E =-.256481E-02 trial-energy change: -0.002565 1 .order -0.002507 -0.003248 -0.001766 step: 0.6477(harm= 0.6477) dis= 0.00798 next Energy= -1372.110313 (dE=-0.356E-02) reached required accuracy - stopping structural energy minimisation