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 : 4 types and 96 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.319825939773E+04 0.31983E+04 -0.16592E+05 1792 0.156E+03 DAV: 2 -0.703726144808E+02 -0.32686E+04 -0.31193E+04 2592 0.321E+02 DAV: 3 -0.544843555401E+03 -0.47447E+03 -0.47214E+03 2176 0.129E+02 DAV: 4 -0.554675917931E+03 -0.98324E+01 -0.97906E+01 2304 0.215E+01 DAV: 5 -0.554895444324E+03 -0.21953E+00 -0.21920E+00 2304 0.297E+00 0.915E+01 DAV: 6 -0.501063813555E+03 0.53832E+02 -0.19886E+02 2208 0.298E+01 0.429E+01 DAV: 7 -0.500373502657E+03 0.69031E+00 -0.11445E+01 2208 0.753E+00 0.173E+01 DAV: 8 -0.499858799148E+03 0.51470E+00 -0.97960E-01 2304 0.401E+00 0.265E+00 DAV: 9 -0.499776616694E+03 0.82182E-01 -0.29575E-01 2176 0.185E+00 0.816E-01 DAV: 10 -0.499710753409E+03 0.65863E-01 -0.55547E-02 2176 0.120E+00 0.394E-01 DAV: 11 -0.499668918766E+03 0.41835E-01 -0.35170E-02 2208 0.100E+00 0.206E-01 DAV: 12 -0.499641655571E+03 0.27263E-01 -0.28521E-02 2176 0.104E+00 0.149E-01 DAV: 13 -0.499639749071E+03 0.19065E-02 -0.24421E-02 2176 0.509E-01 0.136E-01 DAV: 14 -0.499639895419E+03 -0.14635E-03 -0.44284E-03 2240 0.329E-01 0.651E-02 DAV: 15 -0.499641244139E+03 -0.13487E-02 -0.26565E-03 2144 0.193E-01 0.446E-02 DAV: 16 -0.499642158401E+03 -0.91426E-03 -0.10544E-03 2112 0.740E-02 0.540E-02 DAV: 17 -0.499642609473E+03 -0.45107E-03 -0.53822E-05 2144 0.190E-02 0.328E-02 DAV: 18 -0.499643130381E+03 -0.52091E-03 -0.83507E-05 2048 0.219E-02 0.110E-02 DAV: 19 -0.499643598482E+03 -0.46810E-03 -0.34448E-05 1920 0.141E-02 0.112E-02 DAV: 20 -0.499643853201E+03 -0.25472E-03 -0.12150E-05 1856 0.104E-02 0.106E-02 DAV: 21 -0.499644073494E+03 -0.22029E-03 -0.12662E-05 1728 0.987E-03 0.493E-03 DAV: 22 -0.499644147419E+03 -0.73925E-04 -0.40832E-06 1536 0.458E-03 0.331E-03 DAV: 23 -0.499644195468E+03 -0.48049E-04 -0.12009E-06 1536 0.235E-03 0.156E-03 DAV: 24 -0.499644212912E+03 -0.17444E-04 -0.52710E-07 1536 0.122E-03 0.719E-04 DAV: 25 -0.499644227666E+03 -0.14754E-04 -0.29744E-07 1440 0.957E-04 0.520E-04 DAV: 26 -0.499644232013E+03 -0.43468E-05 -0.11575E-07 1536 0.563E-04 1 F= -.50510207E+03 E0= -.50510207E+03 d E =-.505102E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.377E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.377E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499612566750E+03 0.31661E-01 -0.55890E+00 1920 0.564E+00 0.214E+00 DAV: 2 -0.499628798519E+03 -0.16232E-01 -0.20536E-01 2240 0.992E-01 0.824E-01 DAV: 3 -0.499625404134E+03 0.33944E-02 -0.71228E-03 2176 0.238E-01 0.294E-01 DAV: 4 -0.499624884879E+03 0.51925E-03 -0.22706E-03 2304 0.129E-01 0.105E-01 DAV: 5 -0.499624866698E+03 0.18181E-04 -0.37984E-04 2176 0.518E-02 0.454E-02 DAV: 6 -0.499624855149E+03 0.11549E-04 -0.46054E-05 2176 0.200E-02 0.241E-02 DAV: 7 -0.499624851626E+03 0.35233E-05 -0.14885E-05 1664 0.155E-02 2 F= -.50508020E+03 E0= -.50508020E+03 d E =0.218720E-01 trial-energy change: 0.021872 1 .order 0.022184 -0.037732 0.082100 step: 0.3183(harm= 0.3149) dis= 0.00382 next Energy= -505.108085 (dE=-0.601E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499645212008E+03 -0.20357E-01 -0.25953E+00 1920 0.384E+00 0.143E+00 DAV: 2 -0.499652818271E+03 -0.76063E-02 -0.96041E-02 2272 0.677E-01 0.570E-01 DAV: 3 -0.499651238408E+03 0.15799E-02 -0.33899E-03 2176 0.163E-01 0.199E-01 DAV: 4 -0.499651036587E+03 0.20182E-03 -0.10785E-03 2272 0.872E-02 0.738E-02 DAV: 5 -0.499651031977E+03 0.46098E-05 -0.17319E-04 2176 0.347E-02 0.284E-02 DAV: 6 -0.499651026960E+03 0.50177E-05 -0.19776E-05 2048 0.131E-02 3 F= -.50510808E+03 E0= -.50510808E+03 d E =-.600793E-02 curvature: -0.16 expect dE=-0.321E-02 dE for cont linesearch -0.838E-08 trial: gam= 0.54187 g(F)= 0.204E-01 g(S)= 0.000E+00 ort =-0.448E-04 (trialstep = 0.864E+00) search vector abs. value= 0.314E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499653866051E+03 -0.28341E-02 -0.24865E+00 1792 0.376E+00 0.107E+00 DAV: 2 -0.499659447301E+03 -0.55812E-02 -0.68303E-02 2304 0.578E-01 0.350E-01 DAV: 3 -0.499658666326E+03 0.78098E-03 -0.21447E-03 2176 0.125E-01 0.152E-01 DAV: 4 -0.499658534588E+03 0.13174E-03 -0.89525E-04 2208 0.761E-02 0.599E-02 DAV: 5 -0.499658522034E+03 0.12554E-04 -0.15427E-04 2176 0.385E-02 0.267E-02 DAV: 6 -0.499658520045E+03 0.19890E-05 -0.25889E-05 1952 0.138E-02 4 F= -.50511352E+03 E0= -.50511352E+03 d E =-.544486E-02 trial-energy change: -0.005445 1 .order -0.005461 -0.017598 0.006675 step: 0.6261(harm= 0.6261) dis= 0.00523 next Energy= -505.114458 (dE=-0.638E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499658533417E+03 -0.11383E-04 -0.18775E-01 2048 0.103E+00 0.290E-01 DAV: 2 -0.499658941730E+03 -0.40831E-03 -0.50948E-03 2272 0.158E-01 0.974E-02 DAV: 3 -0.499658883934E+03 0.57796E-04 -0.16374E-04 2176 0.342E-02 0.445E-02 DAV: 4 -0.499658876090E+03 0.78434E-05 -0.74124E-05 2272 0.210E-02 5 F= -.50511444E+03 E0= -.50511444E+03 d E =-.636354E-02 curvature: -0.48 expect dE=-0.100E-01 dE for cont linesearch -0.486E-06 trial: gam= 1.01417 g(F)= 0.207E-01 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.480E+00) search vector abs. value= 0.534E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499665225512E+03 -0.63416E-02 -0.10653E+00 1792 0.248E+00 0.403E-01 DAV: 2 -0.499666860288E+03 -0.16348E-02 -0.21903E-02 2208 0.346E-01 0.169E-01 DAV: 3 -0.499666633944E+03 0.22634E-03 -0.67776E-04 2176 0.712E-02 0.837E-02 DAV: 4 -0.499666552792E+03 0.81152E-04 -0.33283E-04 2176 0.532E-02 0.290E-02 DAV: 5 -0.499666544405E+03 0.83873E-05 -0.67886E-05 2272 0.259E-02 6 F= -.50512083E+03 E0= -.50512083E+03 d E =-.638744E-02 trial-energy change: -0.006387 1 .order -0.006461 -0.010044 -0.002878 step: 0.6916(harm= 0.6729) dis= 0.00904 next Energy= -505.121457 (dE=-0.701E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499667397859E+03 -0.84507E-03 -0.20691E-01 2048 0.109E+00 0.181E-01 DAV: 2 -0.499667719902E+03 -0.32204E-03 -0.43347E-03 2208 0.153E-01 0.731E-02 DAV: 3 -0.499667669587E+03 0.50315E-04 -0.12466E-04 2176 0.320E-02 0.367E-02 DAV: 4 -0.499667651736E+03 0.17851E-04 -0.70078E-05 2176 0.256E-02 0.126E-02 DAV: 5 -0.499667652423E+03 -0.68690E-06 -0.15724E-05 1664 0.131E-02 7 F= -.50512138E+03 E0= -.50512138E+03 d E =-.693530E-02 curvature: -0.85 expect dE=-0.150E-01 dE for cont linesearch -0.560E-05 trial: gam= 0.87664 g(F)= 0.176E-01 g(S)= 0.000E+00 ort =-0.593E-03 (trialstep = 0.485E+00) search vector abs. value= 0.576E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499673213844E+03 -0.55621E-02 -0.11750E+00 1792 0.255E+00 0.297E-01 DAV: 2 -0.499675318454E+03 -0.21046E-02 -0.23859E-02 2176 0.346E-01 0.165E-01 DAV: 3 -0.499675136814E+03 0.18164E-03 -0.44296E-04 2240 0.606E-02 0.882E-02 DAV: 4 -0.499675109583E+03 0.27231E-04 -0.37575E-04 2176 0.511E-02 0.239E-02 DAV: 5 -0.499675114513E+03 -0.49296E-05 -0.70782E-05 2176 0.226E-02 8 F= -.50512766E+03 E0= -.50512766E+03 d E =-.628080E-02 trial-energy change: -0.006281 1 .order -0.006260 -0.008266 -0.004254 step: 0.9986(harm= 0.9986) dis= 0.01568 next Energy= -505.129894 (dE=-0.852E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499676460735E+03 -0.13512E-02 -0.13206E+00 1792 0.270E+00 0.316E-01 DAV: 2 -0.499678846403E+03 -0.23857E-02 -0.26885E-02 2176 0.367E-01 0.174E-01 DAV: 3 -0.499678647726E+03 0.19868E-03 -0.49210E-04 2272 0.641E-02 0.933E-02 DAV: 4 -0.499678616338E+03 0.31388E-04 -0.41726E-04 2176 0.541E-02 0.254E-02 DAV: 5 -0.499678619880E+03 -0.35423E-05 -0.79842E-05 2112 0.242E-02 9 F= -.50512993E+03 E0= -.50512993E+03 d E =-.854863E-02 curvature: -1.69 expect dE=-0.776E-01 dE for cont linesearch -0.347E-07 trial: gam= 2.55026 g(F)= 0.460E-01 g(S)= 0.000E+00 ort = 0.344E-04 (trialstep = 0.804E-01) search vector abs. value= 0.421E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499682255139E+03 -0.36388E-02 -0.21324E-01 1856 0.109E+00 0.124E-01 DAV: 2 -0.499682632078E+03 -0.37694E-03 -0.41311E-03 2176 0.142E-01 0.567E-02 DAV: 3 -0.499682611737E+03 0.20341E-04 -0.70998E-05 2176 0.245E-02 0.321E-02 DAV: 4 -0.499682611882E+03 -0.14465E-06 -0.57342E-05 2176 0.195E-02 10 F= -.50513349E+03 E0= -.50513349E+03 d E =-.356814E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003568 1 .order -0.003529 -0.003707 -0.003351 step: 0.3216(harm= 0.8367) dis= 0.01380 next Energy= -505.149214 (dE=-0.193E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499689815530E+03 -0.72038E-02 -0.19205E+00 1792 0.326E+00 0.372E-01 DAV: 2 -0.499693136285E+03 -0.33208E-02 -0.36858E-02 2176 0.426E-01 0.172E-01 DAV: 3 -0.499692923624E+03 0.21266E-03 -0.65887E-04 2176 0.742E-02 0.975E-02 DAV: 4 -0.499692897481E+03 0.26144E-04 -0.52835E-04 2176 0.592E-02 0.323E-02 DAV: 5 -0.499692898781E+03 -0.13009E-05 -0.10518E-04 2144 0.293E-02 0.143E-02 DAV: 6 -0.499692901210E+03 -0.24290E-05 -0.15296E-05 1664 0.967E-03 11 F= -.50514253E+03 E0= -.50514253E+03 d E =-.126055E-01 curvature: -2.05 expect dE=-0.535E-01 dE for cont linesearch -0.506E-02 ZBRENT: increasing intervall opt : 0.8040 next Energy= -505.153542 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499693564178E+03 -0.66540E-03 -0.76679E+00 1792 0.651E+00 0.739E-01 DAV: 2 -0.499706826797E+03 -0.13263E-01 -0.14677E-01 2176 0.851E-01 0.342E-01 DAV: 3 -0.499705974779E+03 0.85202E-03 -0.25742E-03 2176 0.146E-01 0.194E-01 DAV: 4 -0.499705844650E+03 0.13013E-03 -0.20877E-03 2176 0.118E-01 0.636E-02 DAV: 5 -0.499705848686E+03 -0.40363E-05 -0.41109E-04 2144 0.576E-02 0.289E-02 DAV: 6 -0.499705857482E+03 -0.87956E-05 -0.66953E-05 2176 0.196E-02 12 F= -.50515307E+03 E0= -.50515307E+03 d E =-.231471E-01 curvature: -4.45 expect dE=-0.152E+00 dE for cont linesearch -0.130E-02 ZBRENT: increasing intervall opt : 1.7689 next Energy= -505.143330 (dE=-0.134E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499651105903E+03 0.54743E-01 -0.30596E+01 1792 0.130E+01 0.147E+00 DAV: 2 -0.499704258285E+03 -0.53152E-01 -0.58830E-01 2176 0.170E+00 0.685E-01 DAV: 3 -0.499700823756E+03 0.34345E-02 -0.10463E-02 2208 0.292E-01 0.390E-01 DAV: 4 -0.499700259135E+03 0.56462E-03 -0.84435E-03 2176 0.238E-01 0.129E-01 DAV: 5 -0.499700266008E+03 -0.68731E-05 -0.16360E-03 2144 0.115E-01 0.590E-02 DAV: 6 -0.499700297869E+03 -0.31861E-04 -0.28233E-04 2176 0.405E-02 0.365E-02 DAV: 7 -0.499700301006E+03 -0.31369E-05 -0.16152E-05 1600 0.150E-02 13 F= -.50514305E+03 E0= -.50514305E+03 d E =-.131193E-01 curvature: 33.42 expect dE= 0.644E+01 dE for cont linesearch 0.853E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0478 next Energy= -505.154423 (dE=-0.245E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499681192023E+03 0.19106E-01 -0.17082E+01 1792 0.972E+00 0.110E+00 DAV: 2 -0.499710649025E+03 -0.29457E-01 -0.32503E-01 2176 0.127E+00 0.512E-01 DAV: 3 -0.499708736244E+03 0.19128E-02 -0.57629E-03 2176 0.218E-01 0.292E-01 DAV: 4 -0.499708465438E+03 0.27081E-03 -0.44928E-03 2112 0.173E-01 0.944E-02 DAV: 5 -0.499708482618E+03 -0.17179E-04 -0.89529E-04 2176 0.857E-02 0.409E-02 DAV: 6 -0.499708500068E+03 -0.17450E-04 -0.13727E-04 2144 0.277E-02 0.272E-02 DAV: 7 -0.499708499842E+03 0.22559E-06 -0.90159E-06 1600 0.109E-02 14 F= -.50515454E+03 E0= -.50515454E+03 d E =-.246149E-01 curvature: -0.53 expect dE=-0.296E-01 dE for cont linesearch -0.574E-06 trial: gam= 1.29186 g(F)= 0.560E-01 g(S)= 0.000E+00 ort = 0.676E-03 (trialstep = 0.152E+00) search vector abs. value= 0.760E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499714272921E+03 -0.57729E-02 -0.14929E+00 1856 0.284E+00 0.284E-01 DAV: 2 -0.499716788546E+03 -0.25156E-02 -0.27980E-02 2144 0.370E-01 0.159E-01 DAV: 3 -0.499716580248E+03 0.20830E-03 -0.47712E-04 2176 0.656E-02 0.897E-02 DAV: 4 -0.499716550053E+03 0.30195E-04 -0.53338E-04 2048 0.603E-02 0.265E-02 DAV: 5 -0.499716549388E+03 0.66524E-06 -0.99509E-05 2208 0.270E-02 15 F= -.50516182E+03 E0= -.50516182E+03 d E =-.727780E-02 trial-energy change: -0.007278 1 .order -0.007274 -0.008624 -0.005924 step: 0.4843(harm= 0.4843) dis= 0.02874 next Energy= -505.168312 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499713617002E+03 0.29331E-02 -0.71874E+00 1792 0.625E+00 0.626E-01 DAV: 2 -0.499725864390E+03 -0.12247E-01 -0.13613E-01 2176 0.816E-01 0.349E-01 DAV: 3 -0.499724854502E+03 0.10099E-02 -0.23088E-03 2176 0.144E-01 0.197E-01 DAV: 4 -0.499724678690E+03 0.17581E-03 -0.25882E-03 2176 0.133E-01 0.586E-02 DAV: 5 -0.499724671219E+03 0.74709E-05 -0.47963E-04 2208 0.593E-02 0.317E-02 DAV: 6 -0.499724673267E+03 -0.20479E-05 -0.96472E-05 2176 0.228E-02 16 F= -.50516833E+03 E0= -.50516833E+03 d E =-.137932E-01 curvature: -3.24 expect dE=-0.847E-01 dE for cont linesearch -0.277E-06 trial: gam= 0.46156 g(F)= 0.262E-01 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.218E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499728627508E+03 -0.39563E-02 -0.71171E-01 1792 0.193E+00 0.238E-01 DAV: 2 -0.499729839859E+03 -0.12124E-02 -0.13714E-02 2176 0.256E-01 0.122E-01 DAV: 3 -0.499729743547E+03 0.96312E-04 -0.26422E-04 2176 0.459E-02 0.658E-02 DAV: 4 -0.499729734245E+03 0.93016E-05 -0.19428E-04 2176 0.350E-02 0.194E-02 DAV: 5 -0.499729737922E+03 -0.36767E-05 -0.35442E-05 2144 0.177E-02 17 F= -.50517311E+03 E0= -.50517311E+03 d E =-.477192E-02 trial-energy change: -0.004772 1 .order -0.004772 -0.005740 -0.003805 step: 0.6471(harm= 0.6471) dis= 0.02075 next Energy= -505.176847 (dE=-0.851E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499729780966E+03 -0.46721E-04 -0.27477E+00 1792 0.380E+00 0.463E-01 DAV: 2 -0.499734406495E+03 -0.46255E-02 -0.52543E-02 2176 0.502E-01 0.239E-01 DAV: 3 -0.499734007103E+03 0.39939E-03 -0.10199E-03 2272 0.905E-02 0.130E-01 DAV: 4 -0.499733946987E+03 0.60116E-04 -0.76088E-04 2176 0.688E-02 0.381E-02 DAV: 5 -0.499733949125E+03 -0.21380E-05 -0.13788E-04 2144 0.350E-02 0.164E-02 DAV: 6 -0.499733952074E+03 -0.29486E-05 -0.20536E-05 1984 0.114E-02 18 F= -.50517678E+03 E0= -.50517678E+03 d E =-.844589E-02 curvature: -2.32 expect dE=-0.681E-01 dE for cont linesearch -0.124E-05 trial: gam= 1.12619 g(F)= 0.294E-01 g(S)= 0.000E+00 ort =-0.317E-03 (trialstep = 0.214E+00) search vector abs. value= 0.268E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499737966076E+03 -0.40170E-02 -0.95753E-01 1792 0.225E+00 0.329E-01 DAV: 2 -0.499739579251E+03 -0.16132E-02 -0.17896E-02 2176 0.293E-01 0.123E-01 DAV: 3 -0.499739461167E+03 0.11808E-03 -0.36002E-04 2208 0.518E-02 0.660E-02 DAV: 4 -0.499739442880E+03 0.18287E-04 -0.24746E-04 2080 0.415E-02 0.193E-02 DAV: 5 -0.499739445567E+03 -0.26867E-05 -0.45523E-05 2176 0.193E-02 19 F= -.50518219E+03 E0= -.50518219E+03 d E =-.541412E-02 trial-energy change: -0.005414 1 .order -0.005419 -0.006214 -0.004623 step: 0.8353(harm= 0.8353) dis= 0.03440 next Energy= -505.188911 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499733666918E+03 0.57760E-02 -0.80520E+00 1792 0.652E+00 0.953E-01 DAV: 2 -0.499747199132E+03 -0.13532E-01 -0.14987E-01 2176 0.849E-01 0.356E-01 DAV: 3 -0.499746180891E+03 0.10182E-02 -0.29952E-03 2272 0.150E-01 0.192E-01 DAV: 4 -0.499745997853E+03 0.18304E-03 -0.21126E-03 2176 0.120E-01 0.555E-02 DAV: 5 -0.499746002742E+03 -0.48885E-05 -0.37972E-04 2144 0.555E-02 0.363E-02 DAV: 6 -0.499746003717E+03 -0.97493E-06 -0.83375E-05 2176 0.227E-02 20 F= -.50518863E+03 E0= -.50518863E+03 d E =-.118508E-01 curvature: -3.85 expect dE=-0.139E+00 dE for cont linesearch -0.972E-05 trial: gam= 1.22923 g(F)= 0.363E-01 g(S)= 0.000E+00 ort =-0.822E-03 (trialstep = 0.206E+00) search vector abs. value= 0.439E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499749538733E+03 -0.35360E-02 -0.14309E+00 1792 0.272E+00 0.378E-01 DAV: 2 -0.499751912580E+03 -0.23738E-02 -0.26780E-02 2176 0.356E-01 0.182E-01 DAV: 3 -0.499751714904E+03 0.19768E-03 -0.54306E-04 2208 0.628E-02 0.918E-02 DAV: 4 -0.499751683685E+03 0.31218E-04 -0.32959E-04 2080 0.464E-02 0.246E-02 DAV: 5 -0.499751688142E+03 -0.44570E-05 -0.62714E-05 2144 0.219E-02 21 F= -.50519436E+03 E0= -.50519436E+03 d E =-.572714E-02 trial-energy change: -0.005727 1 .order -0.005732 -0.007273 -0.004191 step: 0.4869(harm= 0.4869) dis= 0.02762 next Energy= -505.197212 (dE=-0.858E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499750391152E+03 0.12925E-02 -0.26384E+00 1792 0.369E+00 0.516E-01 DAV: 2 -0.499754747130E+03 -0.43560E-02 -0.49354E-02 2176 0.483E-01 0.249E-01 DAV: 3 -0.499754369739E+03 0.37739E-03 -0.10123E-03 2240 0.858E-02 0.124E-01 DAV: 4 -0.499754312478E+03 0.57261E-04 -0.60749E-04 2144 0.619E-02 0.341E-02 DAV: 5 -0.499754320101E+03 -0.76229E-05 -0.10955E-04 2080 0.286E-02 0.182E-02 DAV: 6 -0.499754322003E+03 -0.19019E-05 -0.13306E-05 1536 0.100E-02 22 F= -.50519710E+03 E0= -.50519710E+03 d E =-.846609E-02 curvature: -3.03 expect dE=-0.101E+00 dE for cont linesearch -0.379E-05 trial: gam= 0.88157 g(F)= 0.334E-01 g(S)= 0.000E+00 ort =-0.741E-03 (trialstep = 0.262E+00) search vector abs. value= 0.373E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499758820913E+03 -0.45008E-02 -0.19202E+00 1792 0.312E+00 0.311E-01 DAV: 2 -0.499761906859E+03 -0.30859E-02 -0.33639E-02 2176 0.393E-01 0.175E-01 DAV: 3 -0.499761706266E+03 0.20059E-03 -0.50246E-04 2208 0.604E-02 0.996E-02 DAV: 4 -0.499761669353E+03 0.36912E-04 -0.51176E-04 2144 0.563E-02 0.243E-02 DAV: 5 -0.499761673910E+03 -0.45569E-05 -0.88832E-05 2112 0.236E-02 23 F= -.50520472E+03 E0= -.50520472E+03 d E =-.762312E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007623 1 .order -0.007600 -0.008596 -0.006604 step: 1.0499(harm= 1.1329) dis= 0.05864 next Energy= -505.215648 (dE=-0.186E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499745388782E+03 0.16281E-01 -0.17191E+01 1792 0.934E+00 0.936E-01 DAV: 2 -0.499773002301E+03 -0.27614E-01 -0.30182E-01 2176 0.118E+00 0.526E-01 DAV: 3 -0.499771205036E+03 0.17973E-02 -0.45713E-03 2208 0.182E-01 0.299E-01 DAV: 4 -0.499770830783E+03 0.37425E-03 -0.45827E-03 2176 0.169E-01 0.738E-02 DAV: 5 -0.499770859981E+03 -0.29198E-04 -0.77971E-04 2176 0.709E-02 0.478E-02 DAV: 6 -0.499770866371E+03 -0.63901E-05 -0.13773E-04 2176 0.266E-02 0.248E-02 DAV: 7 -0.499770867647E+03 -0.12756E-05 -0.15500E-05 1920 0.127E-02 24 F= -.50521487E+03 E0= -.50521487E+03 d E =-.177717E-01 curvature: -6.39 expect dE=-0.398E+00 dE for cont linesearch -0.733E-06 trial: gam= 1.73557 g(F)= 0.622E-01 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.132E+00) search vector abs. value= 0.119E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499775209608E+03 -0.43432E-02 -0.16096E+00 1792 0.287E+00 0.282E-01 DAV: 2 -0.499777783238E+03 -0.25736E-02 -0.28297E-02 2176 0.361E-01 0.152E-01 DAV: 3 -0.499777611230E+03 0.17201E-03 -0.41528E-04 2208 0.561E-02 0.913E-02 DAV: 4 -0.499777577273E+03 0.33957E-04 -0.44920E-04 2176 0.536E-02 0.215E-02 DAV: 5 -0.499777580716E+03 -0.34430E-05 -0.79330E-05 2080 0.230E-02 25 F= -.50522227E+03 E0= -.50522227E+03 d E =-.739826E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007398 1 .order -0.007422 -0.008260 -0.006583 step: 0.5281(harm= 0.6503) dis= 0.05324 next Energy= -505.235212 (dE=-0.203E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499766905735E+03 0.10672E-01 -0.14416E+01 1792 0.860E+00 0.843E-01 DAV: 2 -0.499789926175E+03 -0.23020E-01 -0.25139E-01 2176 0.108E+00 0.456E-01 DAV: 3 -0.499788392108E+03 0.15341E-02 -0.36836E-03 2208 0.167E-01 0.273E-01 DAV: 4 -0.499788053304E+03 0.33880E-03 -0.39430E-03 2176 0.158E-01 0.641E-02 DAV: 5 -0.499788069367E+03 -0.16062E-04 -0.68356E-04 2176 0.680E-02 0.396E-02 DAV: 6 -0.499788072765E+03 -0.33984E-05 -0.12089E-04 2080 0.250E-02 0.220E-02 DAV: 7 -0.499788072350E+03 0.41509E-06 -0.13693E-05 1984 0.126E-02 26 F= -.50523475E+03 E0= -.50523475E+03 d E =-.198781E-01 curvature: -5.82 expect dE=-0.141E+00 dE for cont linesearch -0.913E-03 ZBRENT: extrapolating opt : 0.6772 next Energy= -505.235764 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499785387421E+03 0.26853E-02 -0.20378E+00 1792 0.324E+00 0.317E-01 DAV: 2 -0.499788603150E+03 -0.32157E-02 -0.35430E-02 2176 0.406E-01 0.172E-01 DAV: 3 -0.499788383682E+03 0.21947E-03 -0.52710E-04 2208 0.636E-02 0.103E-01 DAV: 4 -0.499788338197E+03 0.45484E-04 -0.56733E-04 2048 0.605E-02 0.245E-02 DAV: 5 -0.499788341928E+03 -0.37304E-05 -0.10066E-04 2176 0.262E-02 0.150E-02 DAV: 6 -0.499788343434E+03 -0.15061E-05 -0.17372E-05 1984 0.972E-03 27 F= -.50523571E+03 E0= -.50523571E+03 d E =-.208394E-01 curvature: -6.48 expect dE=-0.212E+00 dE for cont linesearch -0.168E-05 trial: gam= 0.44939 g(F)= 0.327E-01 g(S)= 0.000E+00 ort =-0.555E-03 (trialstep = 0.241E+00) search vector abs. value= 0.272E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499791719555E+03 -0.33776E-02 -0.13862E+00 1792 0.264E+00 0.374E-01 DAV: 2 -0.499794047762E+03 -0.23282E-02 -0.26216E-02 2176 0.345E-01 0.158E-01 DAV: 3 -0.499793836531E+03 0.21123E-03 -0.46214E-04 2176 0.572E-02 0.871E-02 DAV: 4 -0.499793798773E+03 0.37758E-04 -0.39219E-04 2176 0.473E-02 0.207E-02 DAV: 5 -0.499793802149E+03 -0.33758E-05 -0.66344E-05 2176 0.206E-02 28 F= -.50524195E+03 E0= -.50524195E+03 d E =-.624117E-02 trial-energy change: -0.006241 1 .order -0.006242 -0.007823 -0.004662 step: 0.5965(harm= 0.5965) dis= 0.02749 next Energy= -505.245387 (dE=-0.968E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499791542127E+03 0.22566E-02 -0.30087E+00 1792 0.389E+00 0.554E-01 DAV: 2 -0.499796604908E+03 -0.50628E-02 -0.56863E-02 2176 0.509E-01 0.234E-01 DAV: 3 -0.499796137915E+03 0.46699E-03 -0.99188E-04 2176 0.843E-02 0.129E-01 DAV: 4 -0.499796049387E+03 0.88528E-04 -0.85908E-04 2176 0.697E-02 0.305E-02 DAV: 5 -0.499796054629E+03 -0.52417E-05 -0.14693E-04 2176 0.307E-02 0.185E-02 DAV: 6 -0.499796056328E+03 -0.16990E-05 -0.25743E-05 2112 0.117E-02 29 F= -.50524529E+03 E0= -.50524529E+03 d E =-.958116E-02 curvature: -2.50 expect dE=-0.834E-01 dE for cont linesearch -0.198E-05 trial: gam= 1.01263 g(F)= 0.334E-01 g(S)= 0.000E+00 ort =-0.464E-03 (trialstep = 0.273E+00) search vector abs. value= 0.311E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499799613601E+03 -0.35590E-02 -0.17808E+00 1792 0.304E+00 0.343E-01 DAV: 2 -0.499802575889E+03 -0.29623E-02 -0.34491E-02 2176 0.405E-01 0.187E-01 DAV: 3 -0.499802358835E+03 0.21705E-03 -0.65891E-04 2176 0.718E-02 0.101E-01 DAV: 4 -0.499802312757E+03 0.46077E-04 -0.48498E-04 2176 0.554E-02 0.303E-02 DAV: 5 -0.499802312475E+03 0.28238E-06 -0.79366E-05 2176 0.271E-02 30 F= -.50525279E+03 E0= -.50525279E+03 d E =-.750306E-02 trial-energy change: -0.007503 1 .order -0.007529 -0.008981 -0.006077 step: 0.8433(harm= 0.8433) dis= 0.03964 next Energy= -505.259177 (dE=-0.139E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499794165453E+03 0.81473E-02 -0.77800E+00 1792 0.637E+00 0.717E-01 DAV: 2 -0.499807179576E+03 -0.13014E-01 -0.15136E-01 2176 0.849E-01 0.392E-01 DAV: 3 -0.499806199785E+03 0.97979E-03 -0.29190E-03 2208 0.152E-01 0.211E-01 DAV: 4 -0.499805982234E+03 0.21755E-03 -0.21665E-03 2176 0.117E-01 0.640E-02 DAV: 5 -0.499805975182E+03 0.70516E-05 -0.35335E-04 2176 0.578E-02 0.288E-02 DAV: 6 -0.499805978085E+03 -0.29035E-05 -0.90532E-05 2112 0.244E-02 31 F= -.50525882E+03 E0= -.50525882E+03 d E =-.135317E-01 curvature: -3.98 expect dE=-0.161E+00 dE for cont linesearch -0.164E-04 trial: gam= 1.16155 g(F)= 0.404E-01 g(S)= 0.000E+00 ort =-0.113E-02 (trialstep = 0.263E+00) search vector abs. value= 0.458E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499807116822E+03 -0.11416E-02 -0.25589E+00 1856 0.375E+00 0.600E-01 DAV: 2 -0.499811727729E+03 -0.46109E-02 -0.52397E-02 2176 0.507E-01 0.242E-01 DAV: 3 -0.499811321055E+03 0.40667E-03 -0.10868E-03 2208 0.952E-02 0.123E-01 DAV: 4 -0.499811272223E+03 0.48832E-04 -0.68634E-04 2144 0.656E-02 0.403E-02 DAV: 5 -0.499811272864E+03 -0.64165E-06 -0.12415E-04 2144 0.333E-02 0.177E-02 DAV: 6 -0.499811276373E+03 -0.35085E-05 -0.20181E-05 2112 0.106E-02 32 F= -.50526566E+03 E0= -.50526566E+03 d E =-.684082E-02 trial-energy change: -0.006841 1 .order -0.006804 -0.010275 -0.003334 step: 0.3893(harm= 0.3893) dis= 0.02037 next Energy= -505.266426 (dE=-0.760E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499810433301E+03 0.83956E-03 -0.58986E-01 1856 0.180E+00 0.288E-01 DAV: 2 -0.499811496929E+03 -0.10636E-02 -0.12102E-02 2176 0.244E-01 0.116E-01 DAV: 3 -0.499811404095E+03 0.92834E-04 -0.25106E-04 2176 0.457E-02 0.588E-02 DAV: 4 -0.499811394468E+03 0.96270E-05 -0.15846E-04 2144 0.315E-02 0.192E-02 DAV: 5 -0.499811395401E+03 -0.93327E-06 -0.28175E-05 1984 0.160E-02 33 F= -.50526649E+03 E0= -.50526649E+03 d E =-.766617E-02 curvature: -2.28 expect dE=-0.407E-01 dE for cont linesearch -0.637E-06 trial: gam= 0.38314 g(F)= 0.179E-01 g(S)= 0.000E+00 ort = 0.358E-03 (trialstep = 0.288E+00) search vector abs. value= 0.853E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499813726714E+03 -0.23322E-02 -0.66377E-01 1856 0.191E+00 0.263E-01 DAV: 2 -0.499814967731E+03 -0.12410E-02 -0.14181E-02 2176 0.266E-01 0.144E-01 DAV: 3 -0.499814852958E+03 0.11477E-03 -0.32674E-04 2176 0.544E-02 0.634E-02 DAV: 4 -0.499814841647E+03 0.11311E-04 -0.16335E-04 2176 0.318E-02 0.226E-02 DAV: 5 -0.499814842564E+03 -0.91665E-06 -0.23693E-05 1888 0.153E-02 34 F= -.50527054E+03 E0= -.50527054E+03 d E =-.405762E-02 trial-energy change: -0.004058 1 .order -0.004059 -0.005187 -0.002931 step: 0.6629(harm= 0.6629) dis= 0.01057 next Energy= -505.272451 (dE=-0.596E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499814115161E+03 0.72649E-03 -0.11218E+00 1856 0.249E+00 0.345E-01 DAV: 2 -0.499816214173E+03 -0.20990E-02 -0.24017E-02 2144 0.346E-01 0.189E-01 DAV: 3 -0.499816017623E+03 0.19655E-03 -0.55595E-04 2176 0.711E-02 0.829E-02 DAV: 4 -0.499815997462E+03 0.20161E-04 -0.27941E-04 2176 0.416E-02 0.294E-02 DAV: 5 -0.499815998688E+03 -0.12263E-05 -0.42613E-05 2112 0.201E-02 35 F= -.50527248E+03 E0= -.50527248E+03 d E =-.599576E-02 curvature: -1.57 expect dE=-0.425E-01 dE for cont linesearch -0.257E-06 trial: gam= 1.53254 g(F)= 0.271E-01 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.136E+00) search vector abs. value= 0.228E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499818193374E+03 -0.21959E-02 -0.41471E-01 1856 0.151E+00 0.165E-01 DAV: 2 -0.499818946430E+03 -0.75306E-03 -0.83648E-03 2144 0.202E-01 0.795E-02 DAV: 3 -0.499818900390E+03 0.46040E-04 -0.14341E-04 2176 0.342E-02 0.461E-02 DAV: 4 -0.499818892933E+03 0.74571E-05 -0.11746E-04 2112 0.291E-02 0.142E-02 DAV: 5 -0.499818893658E+03 -0.72529E-06 -0.19057E-05 1888 0.133E-02 36 F= -.50527594E+03 E0= -.50527594E+03 d E =-.345659E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003457 1 .order -0.003457 -0.003707 -0.003208 step: 0.5441(harm= 1.0103) dis= 0.01122 next Energy= -505.286250 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499818435215E+03 0.45772E-03 -0.37325E+00 1792 0.455E+00 0.494E-01 DAV: 2 -0.499825173987E+03 -0.67388E-02 -0.75143E-02 2176 0.606E-01 0.240E-01 DAV: 3 -0.499824725481E+03 0.44851E-03 -0.13034E-03 2176 0.103E-01 0.138E-01 DAV: 4 -0.499824630215E+03 0.95266E-04 -0.10615E-03 2176 0.869E-02 0.431E-02 DAV: 5 -0.499824628969E+03 0.12454E-05 -0.17721E-04 2272 0.395E-02 0.208E-02 DAV: 6 -0.499824631803E+03 -0.28336E-05 -0.36692E-05 2176 0.144E-02 37 F= -.50528335E+03 E0= -.50528335E+03 d E =-.108622E-01 curvature: -3.02 expect dE=-0.533E-01 dE for cont linesearch -0.210E-02 ZBRENT: increasing intervall opt : 1.3601 next Energy= -505.284645 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499797629776E+03 0.26999E-01 -0.14940E+01 1792 0.910E+00 0.997E-01 DAV: 2 -0.499824798082E+03 -0.27168E-01 -0.30295E-01 2176 0.122E+00 0.480E-01 DAV: 3 -0.499822964453E+03 0.18336E-02 -0.52845E-03 2208 0.207E-01 0.276E-01 DAV: 4 -0.499822559788E+03 0.40466E-03 -0.41833E-03 2176 0.173E-01 0.867E-02 DAV: 5 -0.499822556281E+03 0.35069E-05 -0.69336E-04 2304 0.783E-02 0.407E-02 DAV: 6 -0.499822566154E+03 -0.98731E-05 -0.13748E-04 2144 0.279E-02 0.248E-02 DAV: 7 -0.499822566553E+03 -0.39912E-06 -0.96005E-06 1472 0.129E-02 38 F= -.50528451E+03 E0= -.50528451E+03 d E =-.120247E-01 curvature: -1.87 expect dE=-0.149E+00 dE for cont linesearch -0.827E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9980 next Energy= -505.286327 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499820871629E+03 0.16945E-02 -0.29398E+00 1792 0.404E+00 0.430E-01 DAV: 2 -0.499826163418E+03 -0.52918E-02 -0.58821E-02 2176 0.537E-01 0.214E-01 DAV: 3 -0.499825825602E+03 0.33782E-03 -0.10168E-03 2176 0.906E-02 0.124E-01 DAV: 4 -0.499825766332E+03 0.59270E-04 -0.87420E-04 1984 0.786E-02 0.380E-02 DAV: 5 -0.499825768657E+03 -0.23254E-05 -0.14556E-04 2304 0.354E-02 0.193E-02 DAV: 6 -0.499825773119E+03 -0.44616E-05 -0.31930E-05 2112 0.133E-02 39 F= -.50528630E+03 E0= -.50528630E+03 d E =-.138195E-01 curvature: -4.11 expect dE=-0.167E+00 dE for cont linesearch -0.162E-05 trial: gam= 1.48870 g(F)= 0.406E-01 g(S)= 0.000E+00 ort = 0.300E-03 (trialstep = 0.129E+00) search vector abs. value= 0.546E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499827780002E+03 -0.20113E-02 -0.86588E-01 1792 0.219E+00 0.237E-01 DAV: 2 -0.499829358325E+03 -0.15783E-02 -0.17674E-02 2112 0.295E-01 0.122E-01 DAV: 3 -0.499829249465E+03 0.10886E-03 -0.31911E-04 2208 0.523E-02 0.666E-02 DAV: 4 -0.499829228232E+03 0.21233E-04 -0.23213E-04 2176 0.410E-02 0.207E-02 DAV: 5 -0.499829230129E+03 -0.18970E-05 -0.36708E-05 2112 0.182E-02 40 F= -.50529084E+03 E0= -.50529084E+03 d E =-.453509E-02 trial-energy change: -0.004535 1 .order -0.004546 -0.005280 -0.003813 step: 0.4626(harm= 0.4626) dis= 0.01421 next Energy= -505.295802 (dE=-0.950E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499821446867E+03 0.77814E-02 -0.58499E+00 1792 0.570E+00 0.616E-01 DAV: 2 -0.499832283855E+03 -0.10837E-01 -0.12041E-01 2176 0.770E-01 0.313E-01 DAV: 3 -0.499831566501E+03 0.71735E-03 -0.21356E-03 2208 0.135E-01 0.173E-01 DAV: 4 -0.499831416763E+03 0.14974E-03 -0.15429E-03 2144 0.106E-01 0.541E-02 DAV: 5 -0.499831426236E+03 -0.94730E-05 -0.24790E-04 2208 0.473E-02 0.240E-02 DAV: 6 -0.499831431127E+03 -0.48908E-05 -0.51115E-05 2176 0.175E-02 41 F= -.50529580E+03 E0= -.50529580E+03 d E =-.949799E-02 curvature: -3.08 expect dE=-0.435E-01 dE for cont linesearch -0.230E-06 trial: gam= 0.34233 g(F)= 0.141E-01 g(S)= 0.000E+00 ort = 0.202E-03 (trialstep = 0.195E+00) search vector abs. value= 0.783E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499832558713E+03 -0.11325E-02 -0.26911E-01 1856 0.123E+00 0.191E-01 DAV: 2 -0.499833082308E+03 -0.52360E-03 -0.56954E-03 2176 0.167E-01 0.886E-02 DAV: 3 -0.499833047358E+03 0.34950E-04 -0.11455E-04 2304 0.318E-02 0.463E-02 DAV: 4 -0.499833048425E+03 -0.10668E-05 -0.72801E-05 2080 0.230E-02 42 F= -.50529822E+03 E0= -.50529822E+03 d E =-.241941E-02 trial-energy change: -0.002419 1 .order -0.002356 -0.002777 -0.001934 step: 0.4219(harm= 0.6438) dis= 0.00518 next Energy= -505.299440 (dE=-0.364E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499833334402E+03 -0.28704E-03 -0.36200E-01 1792 0.142E+00 0.222E-01 DAV: 2 -0.499834037061E+03 -0.70266E-03 -0.76842E-03 2176 0.194E-01 0.104E-01 DAV: 3 -0.499833987181E+03 0.49880E-04 -0.15855E-04 2304 0.379E-02 0.541E-02 DAV: 4 -0.499833986818E+03 0.36260E-06 -0.10422E-04 2048 0.271E-02 0.147E-02 DAV: 5 -0.499833989009E+03 -0.21902E-05 -0.15500E-05 1760 0.120E-02 43 F= -.50530009E+03 E0= -.50530009E+03 d E =-.428622E-02 curvature: -1.34 expect dE=-0.126E-01 dE for cont linesearch -0.596E-03 ZBRENT: increasing intervall opt : 0.8750 next Energy= -505.300951 (dE=-0.515E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499830256801E+03 0.37300E-02 -0.14448E+00 1792 0.284E+00 0.437E-01 DAV: 2 -0.499833059041E+03 -0.28022E-02 -0.30598E-02 2176 0.387E-01 0.205E-01 DAV: 3 -0.499832850799E+03 0.20824E-03 -0.61743E-04 2336 0.741E-02 0.108E-01 DAV: 4 -0.499832832577E+03 0.18221E-04 -0.41161E-04 2176 0.535E-02 0.288E-02 DAV: 5 -0.499832835621E+03 -0.30436E-05 -0.65916E-05 2176 0.234E-02 44 F= -.50530077E+03 E0= -.50530077E+03 d E =-.497174E-02 curvature: -1.94 expect dE=-0.602E-01 dE for cont linesearch -0.218E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7235 next Energy= -505.300997 (dE=-0.520E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499833402326E+03 -0.56975E-03 -0.16145E-01 1792 0.949E-01 0.143E-01 DAV: 2 -0.499833703947E+03 -0.30162E-03 -0.33218E-03 2176 0.128E-01 0.685E-02 DAV: 3 -0.499833679944E+03 0.24003E-04 -0.70418E-05 2304 0.246E-02 0.364E-02 DAV: 4 -0.499833677920E+03 0.20239E-05 -0.47829E-05 2080 0.182E-02 45 F= -.50530100E+03 E0= -.50530100E+03 d E =-.520135E-02 curvature: -2.00 expect dE=-0.409E-01 dE for cont linesearch -0.633E-05 trial: gam= 1.44539 g(F)= 0.205E-01 g(S)= 0.000E+00 ort = 0.498E-03 (trialstep = 0.127E+00) search vector abs. value= 0.185E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499834900398E+03 -0.12205E-02 -0.27166E-01 1792 0.123E+00 0.139E-01 DAV: 2 -0.499835399179E+03 -0.49878E-03 -0.55146E-03 2176 0.165E-01 0.700E-02 DAV: 3 -0.499835366729E+03 0.32449E-04 -0.10304E-04 2272 0.295E-02 0.372E-02 DAV: 4 -0.499835361287E+03 0.54429E-05 -0.64542E-05 2176 0.214E-02 46 F= -.50530341E+03 E0= -.50530341E+03 d E =-.240652E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002407 1 .order -0.002399 -0.002692 -0.002106 step: 0.5083(harm= 0.5840) dis= 0.00844 next Energy= -505.307188 (dE=-0.619E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499833679652E+03 0.16871E-02 -0.24515E+00 1792 0.368E+00 0.421E-01 DAV: 2 -0.499838249665E+03 -0.45700E-02 -0.50446E-02 2176 0.499E-01 0.213E-01 DAV: 3 -0.499837961619E+03 0.28805E-03 -0.95471E-04 2272 0.906E-02 0.114E-01 DAV: 4 -0.499837909549E+03 0.52069E-04 -0.61380E-04 2176 0.661E-02 0.369E-02 DAV: 5 -0.499837912315E+03 -0.27655E-05 -0.91094E-05 2176 0.298E-02 47 F= -.50530809E+03 E0= -.50530809E+03 d E =-.708996E-02 curvature: -2.49 expect dE=-0.299E-01 dE for cont linesearch -0.733E-03 ZBRENT: increasing intervall opt : 1.2707 next Energy= -505.306733 (dE=-0.573E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499814717542E+03 0.23192E-01 -0.98023E+00 1792 0.736E+00 0.839E-01 DAV: 2 -0.499833217174E+03 -0.18500E-01 -0.20367E-01 2176 0.100E+00 0.425E-01 DAV: 3 -0.499832051133E+03 0.11660E-02 -0.38450E-03 2304 0.181E-01 0.228E-01 DAV: 4 -0.499831823416E+03 0.22772E-03 -0.24576E-03 2176 0.132E-01 0.740E-02 DAV: 5 -0.499831831568E+03 -0.81520E-05 -0.36993E-04 2176 0.598E-02 0.322E-02 DAV: 6 -0.499831834851E+03 -0.32837E-05 -0.82900E-05 2176 0.236E-02 48 F= -.50530609E+03 E0= -.50530609E+03 d E =-.508525E-02 curvature: 4.61 expect dE= 0.306E+00 dE for cont linesearch 0.397E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7896 next Energy= -505.309132 (dE=-0.813E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499830774871E+03 0.10567E-02 -0.39026E+00 1792 0.464E+00 0.528E-01 DAV: 2 -0.499837945324E+03 -0.71705E-02 -0.79003E-02 2176 0.626E-01 0.266E-01 DAV: 3 -0.499837485966E+03 0.45936E-03 -0.14847E-03 2272 0.112E-01 0.139E-01 DAV: 4 -0.499837404248E+03 0.81719E-04 -0.94368E-04 2112 0.802E-02 0.438E-02 DAV: 5 -0.499837411168E+03 -0.69206E-05 -0.13209E-04 2176 0.351E-02 0.198E-02 DAV: 6 -0.499837413871E+03 -0.27031E-05 -0.29243E-05 2144 0.132E-02 49 F= -.50530913E+03 E0= -.50530913E+03 d E =-.812622E-02 curvature: -1.21 expect dE=-0.276E-01 dE for cont linesearch -0.102E-07 trial: gam= 1.12534 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.397E-04 (trialstep = 0.187E+00) search vector abs. value= 0.258E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499838480171E+03 -0.10690E-02 -0.88315E-01 1792 0.222E+00 0.321E-01 DAV: 2 -0.499840174872E+03 -0.16947E-02 -0.18864E-02 2144 0.306E-01 0.130E-01 DAV: 3 -0.499840044150E+03 0.13072E-03 -0.35776E-04 2272 0.540E-02 0.651E-02 DAV: 4 -0.499840026271E+03 0.17879E-04 -0.23434E-04 2144 0.400E-02 0.186E-02 DAV: 5 -0.499840027080E+03 -0.80837E-06 -0.37788E-05 2176 0.174E-02 50 F= -.50531248E+03 E0= -.50531248E+03 d E =-.335253E-02 trial-energy change: -0.003353 1 .order -0.003364 -0.004285 -0.002443 step: 0.4342(harm= 0.4342) dis= 0.00807 next Energy= -505.314112 (dE=-0.498E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499837917123E+03 0.21091E-02 -0.15540E+00 1792 0.295E+00 0.430E-01 DAV: 2 -0.499840943715E+03 -0.30266E-02 -0.33439E-02 2176 0.407E-01 0.172E-01 DAV: 3 -0.499840722877E+03 0.22084E-03 -0.62418E-04 2272 0.718E-02 0.859E-02 DAV: 4 -0.499840693701E+03 0.29176E-04 -0.39993E-04 2176 0.526E-02 0.247E-02 DAV: 5 -0.499840695340E+03 -0.16393E-05 -0.66563E-05 2240 0.229E-02 51 F= -.50531409E+03 E0= -.50531409E+03 d E =-.496367E-02 curvature: -2.44 expect dE=-0.290E-01 dE for cont linesearch -0.131E-10 trial: gam= 0.50653 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.118E-05 (trialstep = 0.236E+00) search vector abs. value= 0.780E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499842395718E+03 -0.17020E-02 -0.37362E-01 1792 0.145E+00 0.239E-01 DAV: 2 -0.499843126168E+03 -0.73045E-03 -0.83774E-03 2144 0.205E-01 0.124E-01 DAV: 3 -0.499843076803E+03 0.49365E-04 -0.20205E-04 2272 0.398E-02 0.615E-02 DAV: 4 -0.499843070585E+03 0.62181E-05 -0.11231E-04 2112 0.273E-02 0.202E-02 DAV: 5 -0.499843070665E+03 -0.80705E-07 -0.16032E-05 1728 0.130E-02 52 F= -.50531641E+03 E0= -.50531641E+03 d E =-.231505E-02 trial-energy change: -0.002315 1 .order -0.002308 -0.002805 -0.001811 step: 0.6669(harm= 0.6669) dis= 0.00671 next Energy= -505.318051 (dE=-0.396E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499842667651E+03 0.40293E-03 -0.12431E+00 1792 0.265E+00 0.436E-01 DAV: 2 -0.499845092699E+03 -0.24250E-02 -0.27920E-02 2176 0.374E-01 0.227E-01 DAV: 3 -0.499844917914E+03 0.17478E-03 -0.67538E-04 2240 0.725E-02 0.112E-01 DAV: 4 -0.499844892500E+03 0.25413E-04 -0.38277E-04 2176 0.497E-02 0.368E-02 DAV: 5 -0.499844891999E+03 0.50152E-06 -0.56996E-05 2208 0.234E-02 53 F= -.50531810E+03 E0= -.50531810E+03 d E =-.400407E-02 curvature: -2.19 expect dE=-0.277E-01 dE for cont linesearch -0.477E-06 trial: gam= 1.04834 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.255E+00) search vector abs. value= 0.987E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499846830277E+03 -0.19378E-02 -0.53839E-01 1792 0.175E+00 0.211E-01 DAV: 2 -0.499847812117E+03 -0.98184E-03 -0.11224E-02 2144 0.238E-01 0.980E-02 DAV: 3 -0.499847747056E+03 0.65061E-04 -0.25178E-04 2304 0.426E-02 0.560E-02 DAV: 4 -0.499847736676E+03 0.10380E-04 -0.17591E-04 2144 0.336E-02 0.178E-02 DAV: 5 -0.499847736233E+03 0.44280E-06 -0.29089E-05 2144 0.163E-02 54 F= -.50532077E+03 E0= -.50532077E+03 d E =-.267881E-02 trial-energy change: -0.002679 1 .order -0.002686 -0.003257 -0.002115 step: 0.7271(harm= 0.7271) dis= 0.00671 next Energy= -505.322740 (dE=-0.464E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499846949630E+03 0.78705E-03 -0.18466E+00 1792 0.324E+00 0.388E-01 DAV: 2 -0.499850295644E+03 -0.33460E-02 -0.38315E-02 2176 0.441E-01 0.183E-01 DAV: 3 -0.499850064191E+03 0.23145E-03 -0.86284E-04 2336 0.787E-02 0.105E-01 DAV: 4 -0.499850022668E+03 0.41524E-04 -0.61111E-04 2176 0.625E-02 0.328E-02 DAV: 5 -0.499850021408E+03 0.12600E-05 -0.10068E-04 2304 0.300E-02 0.167E-02 DAV: 6 -0.499850023934E+03 -0.25261E-05 -0.23862E-05 2144 0.118E-02 55 F= -.50532272E+03 E0= -.50532272E+03 d E =-.462785E-02 curvature: -2.81 expect dE=-0.315E-01 dE for cont linesearch -0.133E-07 trial: gam= 0.91350 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.216E-04 (trialstep = 0.349E+00) search vector abs. value= 0.935E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499851571845E+03 -0.15504E-02 -0.11101E+00 1792 0.249E+00 0.357E-01 DAV: 2 -0.499853753036E+03 -0.21812E-02 -0.24746E-02 2176 0.351E-01 0.178E-01 DAV: 3 -0.499853588435E+03 0.16460E-03 -0.49749E-04 2240 0.644E-02 0.919E-02 DAV: 4 -0.499853560967E+03 0.27468E-04 -0.35605E-04 2176 0.495E-02 0.283E-02 DAV: 5 -0.499853563757E+03 -0.27898E-05 -0.56090E-05 2272 0.212E-02 56 F= -.50532552E+03 E0= -.50532552E+03 d E =-.279365E-02 trial-energy change: -0.002794 1 .order -0.002787 -0.003910 -0.001664 step: 0.6082(harm= 0.6082) dis= 0.00513 next Energy= -505.326127 (dE=-0.340E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499853628586E+03 -0.67618E-04 -0.60949E-01 1792 0.184E+00 0.266E-01 DAV: 2 -0.499854839605E+03 -0.12110E-02 -0.13714E-02 2176 0.261E-01 0.132E-01 DAV: 3 -0.499854750277E+03 0.89328E-04 -0.27273E-04 2208 0.485E-02 0.685E-02 DAV: 4 -0.499854736669E+03 0.13607E-04 -0.19969E-04 2144 0.377E-02 0.213E-02 DAV: 5 -0.499854738262E+03 -0.15924E-05 -0.32081E-05 2112 0.164E-02 57 F= -.50532613E+03 E0= -.50532613E+03 d E =-.340525E-02 curvature: -2.54 expect dE=-0.244E-01 dE for cont linesearch -0.142E-08 trial: gam= 0.84559 g(F)= 0.959E-02 g(S)= 0.000E+00 ort =-0.724E-05 (trialstep = 0.401E+00) search vector abs. value= 0.764E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499856873074E+03 -0.21364E-02 -0.10934E+00 1792 0.248E+00 0.349E-01 DAV: 2 -0.499858953327E+03 -0.20803E-02 -0.22875E-02 2176 0.339E-01 0.155E-01 DAV: 3 -0.499858806251E+03 0.14708E-03 -0.44082E-04 2240 0.615E-02 0.729E-02 DAV: 4 -0.499858797094E+03 0.91568E-05 -0.26224E-04 2176 0.407E-02 0.233E-02 DAV: 5 -0.499858798511E+03 -0.14173E-05 -0.38541E-05 2112 0.187E-02 58 F= -.50532905E+03 E0= -.50532905E+03 d E =-.291624E-02 trial-energy change: -0.002916 1 .order -0.002933 -0.003846 -0.002019 step: 0.8442(harm= 0.8442) dis= 0.00621 next Energy= -505.330177 (dE=-0.405E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499858802001E+03 -0.49066E-05 -0.13336E+00 1792 0.274E+00 0.384E-01 DAV: 2 -0.499861336276E+03 -0.25343E-02 -0.27838E-02 2176 0.374E-01 0.170E-01 DAV: 3 -0.499861157722E+03 0.17855E-03 -0.52948E-04 2240 0.674E-02 0.800E-02 DAV: 4 -0.499861145835E+03 0.11887E-04 -0.31656E-04 2176 0.447E-02 0.255E-02 DAV: 5 -0.499861147371E+03 -0.15364E-05 -0.47530E-05 2176 0.207E-02 59 F= -.50533011E+03 E0= -.50533011E+03 d E =-.398507E-02 curvature: -3.37 expect dE=-0.486E-01 dE for cont linesearch -0.262E-06 trial: gam= 1.50181 g(F)= 0.144E-01 g(S)= 0.000E+00 ort =-0.771E-04 (trialstep = 0.201E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499863632285E+03 -0.24865E-02 -0.67063E-01 1792 0.194E+00 0.239E-01 DAV: 2 -0.499864861444E+03 -0.12292E-02 -0.13547E-02 2144 0.262E-01 0.119E-01 DAV: 3 -0.499864773109E+03 0.88335E-04 -0.26549E-04 2240 0.468E-02 0.565E-02 DAV: 4 -0.499864764715E+03 0.83944E-05 -0.15891E-04 2144 0.326E-02 0.179E-02 DAV: 5 -0.499864765533E+03 -0.81863E-06 -0.25854E-05 2176 0.156E-02 60 F= -.50533246E+03 E0= -.50533246E+03 d E =-.234591E-02 trial-energy change: -0.002346 1 .order -0.002362 -0.002874 -0.001850 step: 0.5633(harm= 0.5633) dis= 0.00644 next Energy= -505.334149 (dE=-0.403E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499865054778E+03 -0.29006E-03 -0.21921E+00 1792 0.351E+00 0.432E-01 DAV: 2 -0.499869060776E+03 -0.40060E-02 -0.44272E-02 2176 0.474E-01 0.216E-01 DAV: 3 -0.499868763180E+03 0.29760E-03 -0.86979E-04 2240 0.842E-02 0.102E-01 DAV: 4 -0.499868728588E+03 0.34592E-04 -0.52733E-04 2176 0.586E-02 0.324E-02 DAV: 5 -0.499868729393E+03 -0.80506E-06 -0.84562E-05 2304 0.277E-02 61 F= -.50533410E+03 E0= -.50533410E+03 d E =-.398865E-02 curvature: -3.67 expect dE=-0.417E-01 dE for cont linesearch -0.251E-07 trial: gam= 0.76715 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.357E-04 (trialstep = 0.273E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499871150358E+03 -0.24218E-02 -0.85179E-01 1792 0.220E+00 0.343E-01 DAV: 2 -0.499872756584E+03 -0.16062E-02 -0.17903E-02 2176 0.302E-01 0.142E-01 DAV: 3 -0.499872635730E+03 0.12085E-03 -0.40689E-04 2176 0.590E-02 0.621E-02 DAV: 4 -0.499872627593E+03 0.81369E-05 -0.16621E-04 2048 0.332E-02 0.218E-02 DAV: 5 -0.499872630240E+03 -0.26478E-05 -0.27385E-05 2080 0.152E-02 62 F= -.50533628E+03 E0= -.50533628E+03 d E =-.217557E-02 trial-energy change: -0.002176 1 .order -0.002178 -0.003112 -0.001244 step: 0.4550(harm= 0.4550) dis= 0.00430 next Energy= -505.336695 (dE=-0.259E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499873544489E+03 -0.91690E-03 -0.37751E-01 1792 0.147E+00 0.229E-01 DAV: 2 -0.499874251663E+03 -0.70717E-03 -0.79020E-03 2176 0.201E-01 0.951E-02 DAV: 3 -0.499874197661E+03 0.54002E-04 -0.17997E-04 2176 0.394E-02 0.416E-02 DAV: 4 -0.499874193983E+03 0.36776E-05 -0.74606E-05 2048 0.228E-02 63 F= -.50533669E+03 E0= -.50533669E+03 d E =-.258671E-02 curvature: -2.42 expect dE=-0.123E-01 dE for cont linesearch -0.775E-05 trial: gam= 0.46477 g(F)= 0.509E-02 g(S)= 0.000E+00 ort =-0.623E-03 (trialstep = 0.310E+00) search vector abs. value= 0.307E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499876080966E+03 -0.18833E-02 -0.25153E-01 1792 0.120E+00 0.147E-01 DAV: 2 -0.499876527557E+03 -0.44659E-03 -0.49763E-03 2176 0.161E-01 0.707E-02 DAV: 3 -0.499876498453E+03 0.29104E-04 -0.10713E-04 2176 0.298E-02 0.366E-02 DAV: 4 -0.499876497224E+03 0.12292E-05 -0.62263E-05 2176 0.201E-02 64 F= -.50533798E+03 E0= -.50533798E+03 d E =-.129174E-02 trial-energy change: -0.001292 1 .order -0.001214 -0.001487 -0.000941 step: 0.5267(harm= 0.8433) dis= 0.00284 next Energy= -505.338338 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499877589134E+03 -0.10907E-02 -0.12412E-01 1920 0.844E-01 0.105E-01 DAV: 2 -0.499877811121E+03 -0.22199E-03 -0.24752E-03 2112 0.113E-01 0.508E-02 DAV: 3 -0.499877796950E+03 0.14171E-04 -0.54846E-05 2144 0.215E-02 0.259E-02 DAV: 4 -0.499877797049E+03 -0.98968E-07 -0.30985E-05 2016 0.143E-02 65 F= -.50533857E+03 E0= -.50533857E+03 d E =-.188082E-02 curvature: -1.75 expect dE=-0.595E-02 dE for cont linesearch -0.207E-03 ZBRENT: increasing intervall opt : 0.9611 next Energy= -505.338907 (dE=-0.222E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499878788667E+03 -0.99172E-03 -0.49537E-01 1792 0.169E+00 0.207E-01 DAV: 2 -0.499879666064E+03 -0.87740E-03 -0.98121E-03 2144 0.226E-01 0.100E-01 DAV: 3 -0.499879605792E+03 0.60272E-04 -0.21002E-04 2176 0.418E-02 0.514E-02 DAV: 4 -0.499879600862E+03 0.49306E-05 -0.12300E-04 2144 0.286E-02 0.168E-02 DAV: 5 -0.499879601833E+03 -0.97099E-06 -0.23357E-05 1920 0.137E-02 66 F= -.50533895E+03 E0= -.50533895E+03 d E =-.226177E-02 curvature: -2.84 expect dE=-0.242E-01 dE for cont linesearch -0.121E-04 trial: gam= 1.72120 g(F)= 0.850E-02 g(S)= 0.000E+00 ort =-0.362E-03 (trialstep = 0.138E+00) search vector abs. value= 0.982E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499880992756E+03 -0.13919E-02 -0.17235E-01 1792 0.990E-01 0.133E-01 DAV: 2 -0.499881304003E+03 -0.31125E-03 -0.34358E-03 2176 0.132E-01 0.584E-02 DAV: 3 -0.499881283488E+03 0.20514E-04 -0.62738E-05 2176 0.227E-02 0.286E-02 DAV: 4 -0.499881283067E+03 0.42145E-06 -0.42191E-05 2144 0.168E-02 67 F= -.50533987E+03 E0= -.50533987E+03 d E =-.917345E-03 trial-energy change: -0.000917 1 .order -0.000882 -0.001083 -0.000681 step: 0.3699(harm= 0.3699) dis= 0.00368 next Energy= -505.340408 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499882518102E+03 -0.12346E-02 -0.49293E-01 1792 0.167E+00 0.225E-01 DAV: 2 -0.499883405613E+03 -0.88751E-03 -0.98833E-03 2208 0.223E-01 0.997E-02 DAV: 3 -0.499883340203E+03 0.65410E-04 -0.18203E-04 2208 0.391E-02 0.488E-02 DAV: 4 -0.499883335831E+03 0.43726E-05 -0.12302E-04 2176 0.282E-02 0.152E-02 DAV: 5 -0.499883337344E+03 -0.15132E-05 -0.19102E-05 1920 0.121E-02 68 F= -.50534063E+03 E0= -.50534063E+03 d E =-.167987E-02 curvature: -2.31 expect dE=-0.697E-02 dE for cont linesearch -0.302E-04 ZBRENT: extrapolating opt : 0.4389 next Energy= -505.340670 (dE=-0.172E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499883683918E+03 -0.34809E-03 -0.43512E-02 2048 0.497E-01 0.683E-02 DAV: 2 -0.499883764604E+03 -0.80686E-04 -0.88004E-04 2176 0.664E-02 0.294E-02 DAV: 3 -0.499883759771E+03 0.48329E-05 -0.14333E-05 1632 0.114E-02 69 F= -.50534067E+03 E0= -.50534067E+03 d E =-.171823E-02 curvature: -2.99 expect dE=-0.108E-01 dE for cont linesearch -0.432E-07 trial: gam= 0.31559 g(F)= 0.361E-02 g(S)= 0.000E+00 ort =-0.377E-04 (trialstep = 0.198E+00) search vector abs. value= 0.134E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499884663852E+03 -0.89925E-03 -0.54854E-02 1856 0.555E-01 0.906E-02 DAV: 2 -0.499884770931E+03 -0.10708E-03 -0.12527E-03 2240 0.797E-02 0.462E-02 DAV: 3 -0.499884761539E+03 0.93926E-05 -0.31096E-05 2112 0.158E-02 70 F= -.50534127E+03 E0= -.50534127E+03 d E =-.597530E-03 trial-energy change: -0.000598 1 .order -0.000594 -0.000712 -0.000476 step: 0.5961(harm= 0.5961) dis= 0.00222 next Energy= -505.341743 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499885677336E+03 -0.90640E-03 -0.22337E-01 1792 0.112E+00 0.184E-01 DAV: 2 -0.499886112642E+03 -0.43531E-03 -0.51023E-03 2240 0.161E-01 0.965E-02 DAV: 3 -0.499886070234E+03 0.42408E-04 -0.13531E-04 2240 0.331E-02 0.462E-02 DAV: 4 -0.499886065327E+03 0.49069E-05 -0.56581E-05 2144 0.195E-02 71 F= -.50534176E+03 E0= -.50534176E+03 d E =-.108624E-02 curvature: -1.11 expect dE=-0.417E-02 dE for cont linesearch -0.883E-06 trial: gam= 1.06139 g(F)= 0.377E-02 g(S)= 0.000E+00 ort =-0.103E-03 (trialstep = 0.199E+00) search vector abs. value= 0.186E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499887080351E+03 -0.10101E-02 -0.76520E-02 1920 0.654E-01 0.817E-02 DAV: 2 -0.499887225794E+03 -0.14544E-03 -0.16282E-03 2112 0.897E-02 0.400E-02 DAV: 3 -0.499887216663E+03 0.91316E-05 -0.36280E-05 2048 0.168E-02 72 F= -.50534244E+03 E0= -.50534244E+03 d E =-.685062E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000685 1 .order -0.000662 -0.000729 -0.000596 step: 0.7974(harm= 1.0926) dis= 0.00361 next Energy= -505.343753 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499888534540E+03 -0.13087E-02 -0.68515E-01 1792 0.196E+00 0.246E-01 DAV: 2 -0.499889800253E+03 -0.12657E-02 -0.14286E-02 2112 0.266E-01 0.123E-01 DAV: 3 -0.499889713665E+03 0.86587E-04 -0.32348E-04 2208 0.485E-02 0.627E-02 DAV: 4 -0.499889698315E+03 0.15351E-04 -0.16664E-04 2144 0.331E-02 0.215E-02 DAV: 5 -0.499889698777E+03 -0.46234E-06 -0.29063E-05 2016 0.166E-02 73 F= -.50534352E+03 E0= -.50534352E+03 d E =-.176523E-02 curvature: -2.48 expect dE=-0.129E-01 dE for cont linesearch -0.478E-04 trial: gam= 1.25551 g(F)= 0.519E-02 g(S)= 0.000E+00 ort = 0.599E-03 (trialstep = 0.165E+00) search vector abs. value= 0.360E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499890880865E+03 -0.11826E-02 -0.12750E-01 1792 0.846E-01 0.117E-01 DAV: 2 -0.499891134701E+03 -0.25384E-03 -0.27745E-03 2048 0.117E-01 0.486E-02 DAV: 3 -0.499891118022E+03 0.16679E-04 -0.53742E-05 2176 0.204E-02 0.256E-02 DAV: 4 -0.499891116172E+03 0.18501E-05 -0.32806E-05 1984 0.154E-02 74 F= -.50534438E+03 E0= -.50534438E+03 d E =-.857435E-03 trial-energy change: -0.000857 1 .order -0.000829 -0.000979 -0.000679 step: 0.5379(harm= 0.5379) dis= 0.00319 next Energy= -505.345119 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499892200965E+03 -0.10829E-02 -0.65486E-01 1792 0.192E+00 0.265E-01 DAV: 2 -0.499893482339E+03 -0.12814E-02 -0.14186E-02 2176 0.266E-01 0.112E-01 DAV: 3 -0.499893387168E+03 0.95171E-04 -0.28422E-04 2176 0.471E-02 0.588E-02 DAV: 4 -0.499893369358E+03 0.17810E-04 -0.18126E-04 2144 0.365E-02 0.176E-02 DAV: 5 -0.499893369872E+03 -0.51383E-06 -0.33473E-05 2144 0.166E-02 75 F= -.50534536E+03 E0= -.50534536E+03 d E =-.184175E-02 curvature: -1.63 expect dE=-0.392E-02 dE for cont linesearch -0.388E-04 ZBRENT: extrapolating opt : 0.6460 next Energy= -505.345413 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499893675375E+03 -0.30602E-03 -0.54780E-02 1856 0.554E-01 0.787E-02 DAV: 2 -0.499893785306E+03 -0.10993E-03 -0.12026E-03 2080 0.773E-02 0.325E-02 DAV: 3 -0.499893778334E+03 0.69721E-05 -0.22337E-05 1760 0.137E-02 76 F= -.50534540E+03 E0= -.50534540E+03 d E =-.188225E-02 curvature: -2.10 expect dE=-0.798E-02 dE for cont linesearch -0.780E-06 trial: gam= 1.03202 g(F)= 0.379E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.224E+00) search vector abs. value= 0.419E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499894815061E+03 -0.10298E-02 -0.26735E-01 1792 0.122E+00 0.147E-01 DAV: 2 -0.499895311801E+03 -0.49674E-03 -0.55526E-03 2112 0.166E-01 0.688E-02 DAV: 3 -0.499895280432E+03 0.31369E-04 -0.10953E-04 2176 0.283E-02 0.387E-02 DAV: 4 -0.499895273066E+03 0.73654E-05 -0.71356E-05 2144 0.240E-02 77 F= -.50534604E+03 E0= -.50534604E+03 d E =-.633143E-03 trial-energy change: -0.000633 1 .order -0.000587 -0.000824 -0.000351 step: 0.3157(harm= 0.3907) dis= 0.00178 next Energy= -505.346111 (dE=-0.708E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499895693033E+03 -0.41260E-03 -0.45040E-02 1984 0.499E-01 0.614E-02 DAV: 2 -0.499895779823E+03 -0.86790E-04 -0.97628E-04 2080 0.692E-02 0.286E-02 DAV: 3 -0.499895774359E+03 0.54635E-05 -0.19190E-05 1792 0.126E-02 78 F= -.50534619E+03 E0= -.50534619E+03 d E =-.782915E-03 curvature: -1.78 expect dE=-0.422E-02 dE for cont linesearch -0.737E-04 ZBRENT: increasing intervall opt : 0.4986 next Energy= -505.346382 (dE=-0.979E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499896282447E+03 -0.50262E-03 -0.17746E-01 1792 0.991E-01 0.120E-01 DAV: 2 -0.499896608657E+03 -0.32621E-03 -0.36757E-03 2112 0.135E-01 0.569E-02 DAV: 3 -0.499896587500E+03 0.21157E-04 -0.74474E-05 2208 0.234E-02 0.316E-02 DAV: 4 -0.499896582460E+03 0.50395E-05 -0.46663E-05 2144 0.197E-02 79 F= -.50534629E+03 E0= -.50534629E+03 d E =-.887573E-03 curvature: -4.73 expect dE=-0.180E-01 dE for cont linesearch -0.212E-04 trial: gam= 0.80417 g(F)= 0.380E-02 g(S)= 0.000E+00 ort =-0.434E-03 (trialstep = 0.279E+00) search vector abs. value= 0.302E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499897857362E+03 -0.12699E-02 -0.27199E-01 1792 0.123E+00 0.110E-01 DAV: 2 -0.499898375863E+03 -0.51850E-03 -0.56810E-03 2144 0.166E-01 0.606E-02 DAV: 3 -0.499898349343E+03 0.26521E-04 -0.11006E-04 2208 0.285E-02 0.356E-02 DAV: 4 -0.499898344343E+03 0.49995E-05 -0.68483E-05 2176 0.214E-02 80 F= -.50534714E+03 E0= -.50534714E+03 d E =-.849916E-03 trial-energy change: -0.000850 1 .order -0.000769 -0.000963 -0.000575 step: 0.4221(harm= 0.6927) dis= 0.00191 next Energy= -505.347299 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499898980124E+03 -0.63078E-03 -0.71332E-02 2048 0.628E-01 0.588E-02 DAV: 2 -0.499899115478E+03 -0.13535E-03 -0.14893E-03 2112 0.849E-02 0.327E-02 DAV: 3 -0.499899108273E+03 0.72047E-05 -0.30833E-05 2048 0.154E-02 81 F= -.50534744E+03 E0= -.50534744E+03 d E =-.114678E-02 curvature: -1.73 expect dE=-0.332E-02 dE for cont linesearch -0.165E-03 ZBRENT: increasing intervall opt : 0.7079 next Energy= -505.347818 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499899866005E+03 -0.75053E-03 -0.28273E-01 1792 0.125E+00 0.114E-01 DAV: 2 -0.499900384308E+03 -0.51830E-03 -0.57298E-03 2112 0.167E-01 0.634E-02 DAV: 3 -0.499900358037E+03 0.26272E-04 -0.11459E-04 2176 0.286E-02 0.372E-02 DAV: 4 -0.499900353072E+03 0.49650E-05 -0.69836E-05 2176 0.218E-02 82 F= -.50534775E+03 E0= -.50534775E+03 d E =-.145700E-02 curvature: -4.00 expect dE=-0.113E-01 dE for cont linesearch -0.670E-06 trial: gam= 0.60721 g(F)= 0.284E-02 g(S)= 0.000E+00 ort = 0.711E-04 (trialstep = 0.365E+00) search vector abs. value= 0.141E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499901485983E+03 -0.11279E-02 -0.25241E-01 1792 0.120E+00 0.143E-01 DAV: 2 -0.499901961186E+03 -0.47520E-03 -0.54868E-03 2112 0.168E-01 0.793E-02 DAV: 3 -0.499901924951E+03 0.36235E-04 -0.10684E-04 2208 0.292E-02 0.450E-02 DAV: 4 -0.499901917423E+03 0.75279E-05 -0.85314E-05 2144 0.250E-02 83 F= -.50534853E+03 E0= -.50534853E+03 d E =-.783922E-03 trial-energy change: -0.000784 1 .order -0.000695 -0.001051 -0.000340 step: 0.4552(harm= 0.5396) dis= 0.00156 next Energy= -505.348575 (dE=-0.827E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499902170832E+03 -0.24588E-03 -0.15604E-02 2048 0.297E-01 0.386E-02 DAV: 2 -0.499902200553E+03 -0.29721E-04 -0.35118E-04 2144 0.422E-02 0.224E-02 DAV: 3 -0.499902198532E+03 0.20202E-05 -0.67799E-06 1568 0.813E-03 84 F= -.50534862E+03 E0= -.50534862E+03 d E =-.871916E-03 curvature: -1.01 expect dE=-0.181E-02 dE for cont linesearch -0.416E-04 ZBRENT: increasing intervall opt : 0.6359 next Energy= -505.348726 (dE=-0.978E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499902530682E+03 -0.33013E-03 -0.61207E-02 1920 0.590E-01 0.712E-02 DAV: 2 -0.499902639958E+03 -0.10928E-03 -0.12927E-03 2112 0.819E-02 0.398E-02 DAV: 3 -0.499902632095E+03 0.78634E-05 -0.26644E-05 2144 0.142E-02 85 F= -.50534867E+03 E0= -.50534867E+03 d E =-.919392E-03 curvature: -2.59 expect dE=-0.911E-02 dE for cont linesearch -0.874E-05 trial: gam= 1.45963 g(F)= 0.352E-02 g(S)= 0.000E+00 ort =-0.218E-03 (trialstep = 0.179E+00) search vector abs. value= 0.328E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499903506421E+03 -0.86646E-03 -0.12136E-01 1792 0.831E-01 0.104E-01 DAV: 2 -0.499903723930E+03 -0.21751E-03 -0.24425E-03 2112 0.112E-01 0.511E-02 DAV: 3 -0.499903711580E+03 0.12350E-04 -0.48345E-05 2176 0.189E-02 0.260E-02 DAV: 4 -0.499903710821E+03 0.75962E-06 -0.29252E-05 1824 0.149E-02 86 F= -.50534916E+03 E0= -.50534916E+03 d E =-.490725E-03 trial-energy change: -0.000491 1 .order -0.000465 -0.000575 -0.000355 step: 0.4700(harm= 0.4700) dis= 0.00275 next Energy= -505.349420 (dE=-0.753E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499904493878E+03 -0.78230E-03 -0.32181E-01 1792 0.135E+00 0.167E-01 DAV: 2 -0.499905101486E+03 -0.60761E-03 -0.67204E-03 2112 0.184E-01 0.799E-02 DAV: 3 -0.499905064597E+03 0.36889E-04 -0.12521E-04 2176 0.310E-02 0.405E-02 DAV: 4 -0.499905060363E+03 0.42343E-05 -0.81490E-05 2112 0.240E-02 87 F= -.50534956E+03 E0= -.50534956E+03 d E =-.889380E-03 curvature: -2.41 expect dE=-0.750E-02 dE for cont linesearch -0.126E-05 trial: gam= 0.44621 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.131E-03 (trialstep = 0.238E+00) search vector abs. value= 0.977E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499906047918E+03 -0.98332E-03 -0.49378E-02 1920 0.536E-01 0.876E-02 DAV: 2 -0.499906146392E+03 -0.98474E-04 -0.12169E-03 2176 0.795E-02 0.442E-02 DAV: 3 -0.499906137670E+03 0.87220E-05 -0.36743E-05 2176 0.183E-02 88 F= -.50535014E+03 E0= -.50535014E+03 d E =-.588413E-03 trial-energy change: -0.000588 1 .order -0.000566 -0.000753 -0.000379 step: 0.4784(harm= 0.4784) dis= 0.00144 next Energy= -505.350315 (dE=-0.758E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499906739727E+03 -0.59334E-03 -0.50099E-02 1920 0.540E-01 0.944E-02 DAV: 2 -0.499906831604E+03 -0.91877E-04 -0.11715E-03 2176 0.786E-02 0.485E-02 DAV: 3 -0.499906822708E+03 0.88962E-05 -0.37561E-05 2176 0.185E-02 89 F= -.50535033E+03 E0= -.50535033E+03 d E =-.777981E-03 curvature: -0.74 expect dE=-0.177E-02 dE for cont linesearch -0.101E-05 trial: gam= 0.90773 g(F)= 0.240E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.273E+00) search vector abs. value= 0.102E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499907878554E+03 -0.10469E-02 -0.75583E-02 1952 0.662E-01 0.106E-01 DAV: 2 -0.499908015603E+03 -0.13705E-03 -0.16069E-03 2176 0.925E-02 0.578E-02 DAV: 3 -0.499908002940E+03 0.12663E-04 -0.37959E-05 2176 0.191E-02 0.306E-02 DAV: 4 -0.499907999499E+03 0.34404E-05 -0.27248E-05 1984 0.157E-02 90 F= -.50535086E+03 E0= -.50535086E+03 d E =-.525863E-03 trial-energy change: -0.000526 1 .order -0.000509 -0.000626 -0.000392 step: 0.7314(harm= 0.7314) dis= 0.00210 next Energy= -505.351174 (dE=-0.839E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499909115233E+03 -0.11123E-02 -0.21557E-01 1792 0.112E+00 0.173E-01 DAV: 2 -0.499909522746E+03 -0.40751E-03 -0.46951E-03 2208 0.157E-01 0.933E-02 DAV: 3 -0.499909485136E+03 0.37611E-04 -0.10344E-04 2208 0.318E-02 0.504E-02 DAV: 4 -0.499909474407E+03 0.10729E-04 -0.79462E-05 2176 0.266E-02 0.121E-02 DAV: 5 -0.499909473128E+03 0.12793E-05 -0.17670E-05 1760 0.126E-02 91 F= -.50535124E+03 E0= -.50535124E+03 d E =-.903772E-03 curvature: -1.63 expect dE=-0.533E-02 dE for cont linesearch -0.296E-05 trial: gam= 1.14194 g(F)= 0.327E-02 g(S)= 0.000E+00 ort = 0.136E-03 (trialstep = 0.220E+00) search vector abs. value= 0.169E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499910429571E+03 -0.95516E-03 -0.80009E-02 1856 0.680E-01 0.780E-02 DAV: 2 -0.499910581430E+03 -0.15186E-03 -0.17265E-03 2176 0.945E-02 0.394E-02 DAV: 3 -0.499910569359E+03 0.12070E-04 -0.33334E-05 2080 0.167E-02 0.209E-02 DAV: 4 -0.499910567455E+03 0.19047E-05 -0.20155E-05 1728 0.123E-02 92 F= -.50535187E+03 E0= -.50535187E+03 d E =-.627321E-03 trial-energy change: -0.000627 1 .order -0.000620 -0.000755 -0.000485 step: 0.6170(harm= 0.6170) dis= 0.00265 next Energy= -505.352295 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499911455868E+03 -0.88651E-03 -0.25904E-01 1792 0.122E+00 0.140E-01 DAV: 2 -0.499911943710E+03 -0.48784E-03 -0.55345E-03 2144 0.169E-01 0.718E-02 DAV: 3 -0.499911905628E+03 0.38082E-04 -0.10878E-04 2176 0.300E-02 0.381E-02 DAV: 4 -0.499911899384E+03 0.62437E-05 -0.67693E-05 2048 0.217E-02 93 F= -.50535236E+03 E0= -.50535236E+03 d E =-.111788E-02 curvature: -1.53 expect dE=-0.461E-02 dE for cont linesearch -0.717E-08 trial: gam= 0.98846 g(F)= 0.302E-02 g(S)= 0.000E+00 ort = 0.892E-05 (trialstep = 0.259E+00) search vector abs. value= 0.196E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499912657709E+03 -0.75208E-03 -0.10562E-01 1792 0.783E-01 0.130E-01 DAV: 2 -0.499912856808E+03 -0.19910E-03 -0.24451E-03 2144 0.113E-01 0.731E-02 DAV: 3 -0.499912840877E+03 0.15932E-04 -0.76555E-05 2176 0.245E-02 0.341E-02 DAV: 4 -0.499912841099E+03 -0.22231E-06 -0.28737E-05 2112 0.139E-02 94 F= -.50535299E+03 E0= -.50535299E+03 d E =-.633783E-03 trial-energy change: -0.000634 1 .order -0.000600 -0.000785 -0.000416 step: 0.5504(harm= 0.5504) dis= 0.00235 next Energy= -505.353190 (dE=-0.834E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499913208678E+03 -0.36780E-03 -0.13342E-01 1920 0.880E-01 0.146E-01 DAV: 2 -0.499913460399E+03 -0.25172E-03 -0.30887E-03 2112 0.127E-01 0.809E-02 DAV: 3 -0.499913439511E+03 0.20888E-04 -0.94790E-05 2176 0.275E-02 0.374E-02 DAV: 4 -0.499913438013E+03 0.14987E-05 -0.34512E-05 2112 0.160E-02 95 F= -.50535324E+03 E0= -.50535324E+03 d E =-.885208E-03 curvature: -1.78 expect dE=-0.449E-02 dE for cont linesearch -0.429E-06 trial: gam= 0.88558 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.688E-04 (trialstep = 0.317E+00) search vector abs. value= 0.178E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499914038631E+03 -0.59912E-03 -0.14821E-01 1792 0.921E-01 0.128E-01 DAV: 2 -0.499914311965E+03 -0.27333E-03 -0.31536E-03 2144 0.127E-01 0.691E-02 DAV: 3 -0.499914294347E+03 0.17618E-04 -0.79253E-05 2208 0.246E-02 0.365E-02 DAV: 4 -0.499914293244E+03 0.11024E-05 -0.39332E-05 2048 0.162E-02 96 F= -.50535381E+03 E0= -.50535381E+03 d E =-.566815E-03 trial-energy change: -0.000567 1 .order -0.000527 -0.000782 -0.000273 step: 0.4873(harm= 0.4873) dis= 0.00221 next Energy= -505.353841 (dE=-0.600E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499914475334E+03 -0.18099E-03 -0.42603E-02 1920 0.494E-01 0.707E-02 DAV: 2 -0.499914553880E+03 -0.78546E-04 -0.91100E-04 2144 0.685E-02 0.388E-02 DAV: 3 -0.499914548915E+03 0.49648E-05 -0.22799E-05 1824 0.136E-02 97 F= -.50535391E+03 E0= -.50535391E+03 d E =-.668285E-03 curvature: -1.76 expect dE=-0.338E-02 dE for cont linesearch -0.333E-05 trial: gam= 0.65403 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.351E+00) search vector abs. value= 0.976E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499915184883E+03 -0.63100E-03 -0.12484E-01 1792 0.843E-01 0.996E-02 DAV: 2 -0.499915412548E+03 -0.22767E-03 -0.25724E-03 2112 0.116E-01 0.613E-02 DAV: 3 -0.499915394672E+03 0.17877E-04 -0.50662E-05 2176 0.209E-02 0.364E-02 DAV: 4 -0.499915389879E+03 0.47927E-05 -0.43544E-05 2016 0.190E-02 98 F= -.50535445E+03 E0= -.50535445E+03 d E =-.537478E-03 trial-energy change: -0.000537 1 .order -0.000515 -0.000718 -0.000312 step: 0.6213(harm= 0.6213) dis= 0.00199 next Energy= -505.354544 (dE=-0.634E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499915657221E+03 -0.26255E-03 -0.74373E-02 1920 0.650E-01 0.786E-02 DAV: 2 -0.499915797316E+03 -0.14009E-03 -0.15714E-03 2144 0.904E-02 0.485E-02 DAV: 3 -0.499915786463E+03 0.10853E-04 -0.27801E-05 1856 0.163E-02 0.288E-02 DAV: 4 -0.499915783305E+03 0.31579E-05 -0.30189E-05 1984 0.157E-02 99 F= -.50535461E+03 E0= -.50535461E+03 d E =-.698199E-03 curvature: -1.48 expect dE=-0.253E-02 dE for cont linesearch -0.168E-05 trial: gam= 0.90032 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.404E+00) search vector abs. value= 0.980E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499916257304E+03 -0.47084E-03 -0.14952E-01 1856 0.926E-01 0.143E-01 DAV: 2 -0.499916539907E+03 -0.28260E-03 -0.32357E-03 2144 0.130E-01 0.863E-02 DAV: 3 -0.499916521074E+03 0.18833E-04 -0.70828E-05 2176 0.240E-02 0.490E-02 DAV: 4 -0.499916519783E+03 0.12908E-05 -0.44001E-05 2144 0.178E-02 100 F= -.50535506E+03 E0= -.50535506E+03 d E =-.447738E-03 trial-energy change: -0.000448 1 .order -0.000401 -0.000725 -0.000078 step: 0.4366(harm= 0.4520) dis= 0.00134 next Energy= -505.355059 (dE=-0.451E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499916550276E+03 -0.29202E-04 -0.10456E-03 2176 0.770E-02 0.142E-02 DAV: 2 -0.499916552638E+03 -0.23619E-05 -0.24597E-05 1888 0.114E-02 101 F= -.50535506E+03 E0= -.50535506E+03 d E =-.457058E-03 curvature: -1.11 expect dE=-0.100E-02 dE for cont linesearch -0.461E-05 ZBRENT: increasing intervall opt : 0.5025 next Energy= -505.355079 (dE=-0.471E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499916599010E+03 -0.48734E-04 -0.39713E-03 2048 0.151E-01 0.269E-02 DAV: 2 -0.499916606540E+03 -0.75301E-05 -0.83404E-05 2176 0.208E-02 102 F= -.50535507E+03 E0= -.50535507E+03 d E =-.463920E-03 curvature: -3.36 expect dE=-0.407E-02 dE for cont linesearch -0.145E-05 trial: gam= 0.84837 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.650E-04 (trialstep = 0.423E+00) search vector abs. value= 0.816E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499916919779E+03 -0.32077E-03 -0.12341E-01 1792 0.839E-01 0.102E-01 DAV: 2 -0.499917141278E+03 -0.22150E-03 -0.24965E-03 2080 0.113E-01 0.477E-02 DAV: 3 -0.499917128172E+03 0.13106E-04 -0.55675E-05 2176 0.208E-02 0.250E-02 DAV: 4 -0.499917127679E+03 0.49315E-06 -0.24453E-05 1920 0.134E-02 103 F= -.50535543E+03 E0= -.50535543E+03 d E =-.353618E-03 trial-energy change: -0.000354 1 .order -0.000330 -0.000490 -0.000171 step: 0.6498(harm= 0.6498) dis= 0.00189 next Energy= -505.355448 (dE=-0.376E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499917223773E+03 -0.95602E-04 -0.35369E-02 1856 0.449E-01 0.556E-02 DAV: 2 -0.499917287472E+03 -0.63699E-04 -0.72517E-04 2112 0.608E-02 0.258E-02 DAV: 3 -0.499917284338E+03 0.31345E-05 -0.15809E-05 1632 0.115E-02 104 F= -.50535549E+03 E0= -.50535549E+03 d E =-.420914E-03 curvature: -2.29 expect dE=-0.404E-02 dE for cont linesearch -0.293E-05 trial: gam= 1.18342 g(F)= 0.177E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.285E+00) search vector abs. value= 0.134E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499917624820E+03 -0.33735E-03 -0.11119E-01 1792 0.790E-01 0.107E-01 DAV: 2 -0.499917831282E+03 -0.20646E-03 -0.23607E-03 2144 0.109E-01 0.679E-02 DAV: 3 -0.499917816874E+03 0.14408E-04 -0.48936E-05 2144 0.196E-02 0.381E-02 DAV: 4 -0.499917815645E+03 0.12286E-05 -0.41943E-05 1984 0.171E-02 105 F= -.50535590E+03 E0= -.50535590E+03 d E =-.412019E-03 trial-energy change: -0.000412 1 .order -0.000387 -0.000537 -0.000238 step: 0.5103(harm= 0.5103) dis= 0.00194 next Energy= -505.355974 (dE=-0.481E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499917925504E+03 -0.10863E-03 -0.70525E-02 1856 0.629E-01 0.861E-02 DAV: 2 -0.499918060939E+03 -0.13543E-03 -0.15407E-03 2144 0.880E-02 0.558E-02 DAV: 3 -0.499918051603E+03 0.93357E-05 -0.31280E-05 2176 0.160E-02 106 F= -.50535605E+03 E0= -.50535605E+03 d E =-.553875E-03 curvature: -1.82 expect dE=-0.202E-02 dE for cont linesearch -0.851E-05 ZBRENT: extrapolating opt : 0.6072 next Energy= -505.356059 (dE=-0.566E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499918082837E+03 -0.21898E-04 -0.12488E-02 2048 0.265E-01 0.409E-02 DAV: 2 -0.499918102094E+03 -0.19257E-04 -0.23823E-04 2048 0.354E-02 0.276E-02 DAV: 3 -0.499918101068E+03 0.10263E-05 -0.63542E-06 1536 0.707E-03 107 F= -.50535606E+03 E0= -.50535606E+03 d E =-.563021E-03 curvature: -2.60 expect dE=-0.433E-02 dE for cont linesearch -0.237E-06 trial: gam= 1.13084 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.350E-04 (trialstep = 0.250E+00) search vector abs. value= 0.188E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499918455586E+03 -0.35349E-03 -0.11715E-01 1792 0.812E-01 0.826E-02 DAV: 2 -0.499918669467E+03 -0.21388E-03 -0.24013E-03 2112 0.110E-01 0.538E-02 DAV: 3 -0.499918658439E+03 0.11028E-04 -0.41774E-05 2208 0.175E-02 0.347E-02 DAV: 4 -0.499918656483E+03 0.19559E-05 -0.38652E-05 1856 0.167E-02 108 F= -.50535638E+03 E0= -.50535638E+03 d E =-.321831E-03 trial-energy change: -0.000322 1 .order -0.000302 -0.000407 -0.000197 step: 0.4851(harm= 0.4851) dis= 0.00209 next Energy= -505.356451 (dE=-0.395E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499918842353E+03 -0.18391E-03 -0.10443E-01 1792 0.766E-01 0.790E-02 DAV: 2 -0.499919037231E+03 -0.19488E-03 -0.21911E-03 2112 0.105E-01 0.512E-02 DAV: 3 -0.499919027140E+03 0.10091E-04 -0.39538E-05 2208 0.172E-02 0.328E-02 DAV: 4 -0.499919025747E+03 0.13938E-05 -0.35115E-05 1984 0.156E-02 109 F= -.50535653E+03 E0= -.50535653E+03 d E =-.471743E-03 curvature: -2.79 expect dE=-0.432E-02 dE for cont linesearch -0.409E-05 trial: gam= 0.59277 g(F)= 0.155E-02 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.297E+00) search vector abs. value= 0.834E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499919697494E+03 -0.67035E-03 -0.71056E-02 1856 0.637E-01 0.981E-02 DAV: 2 -0.499919837544E+03 -0.14005E-03 -0.16004E-03 2144 0.896E-02 0.558E-02 DAV: 3 -0.499919827240E+03 0.10305E-04 -0.36411E-05 2144 0.173E-02 0.334E-02 DAV: 4 -0.499919826364E+03 0.87605E-06 -0.25733E-05 2048 0.132E-02 110 F= -.50535690E+03 E0= -.50535690E+03 d E =-.377019E-03 trial-energy change: -0.000377 1 .order -0.000349 -0.000488 -0.000209 step: 0.5189(harm= 0.5189) dis= 0.00138 next Energy= -505.356954 (dE=-0.427E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499920170165E+03 -0.34293E-03 -0.39938E-02 1888 0.478E-01 0.762E-02 DAV: 2 -0.499920250621E+03 -0.80455E-04 -0.91149E-04 2048 0.674E-02 0.437E-02 DAV: 3 -0.499920244581E+03 0.60401E-05 -0.19704E-05 1760 0.131E-02 111 F= -.50535701E+03 E0= -.50535701E+03 d E =-.478711E-03 curvature: -1.32 expect dE=-0.157E-02 dE for cont linesearch -0.224E-05 trial: gam= 0.87879 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.341E+00) search vector abs. value= 0.784E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499920949742E+03 -0.69912E-03 -0.10240E-01 1824 0.760E-01 0.110E-01 DAV: 2 -0.499921143683E+03 -0.19394E-03 -0.22144E-03 2048 0.106E-01 0.669E-02 DAV: 3 -0.499921130770E+03 0.12913E-04 -0.45711E-05 2208 0.192E-02 0.395E-02 DAV: 4 -0.499921127046E+03 0.37246E-05 -0.40541E-05 2016 0.174E-02 112 F= -.50535733E+03 E0= -.50535733E+03 d E =-.327657E-03 trial-energy change: -0.000328 1 .order -0.000305 -0.000444 -0.000166 step: 0.5459(harm= 0.5459) dis= 0.00130 next Energy= -505.357361 (dE=-0.355E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499921471998E+03 -0.34123E-03 -0.37293E-02 1792 0.459E-01 0.665E-02 DAV: 2 -0.499921546275E+03 -0.74277E-04 -0.84273E-04 2144 0.653E-02 0.407E-02 DAV: 3 -0.499921541089E+03 0.51857E-05 -0.16035E-05 1728 0.121E-02 113 F= -.50535742E+03 E0= -.50535742E+03 d E =-.409260E-03 curvature: -1.65 expect dE=-0.196E-02 dE for cont linesearch -0.984E-05 trial: gam= 0.85765 g(F)= 0.119E-02 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.382E+00) search vector abs. value= 0.733E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499922147504E+03 -0.60123E-03 -0.13295E-01 1792 0.865E-01 0.106E-01 DAV: 2 -0.499922398678E+03 -0.25117E-03 -0.29265E-03 2144 0.122E-01 0.516E-02 DAV: 3 -0.499922379866E+03 0.18812E-04 -0.63023E-05 2144 0.217E-02 0.289E-02 DAV: 4 -0.499922373588E+03 0.62782E-05 -0.38003E-05 2112 0.169E-02 114 F= -.50535777E+03 E0= -.50535777E+03 d E =-.357118E-03 trial-energy change: -0.000357 1 .order -0.000344 -0.000525 -0.000162 step: 0.5531(harm= 0.5531) dis= 0.00134 next Energy= -505.357795 (dE=-0.380E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499922594871E+03 -0.21500E-03 -0.26768E-02 1984 0.388E-01 0.491E-02 DAV: 2 -0.499922646532E+03 -0.51661E-04 -0.60604E-04 2112 0.553E-02 0.251E-02 DAV: 3 -0.499922641880E+03 0.46524E-05 -0.12563E-05 1664 0.106E-02 115 F= -.50535783E+03 E0= -.50535783E+03 d E =-.413008E-03 curvature: -1.47 expect dE=-0.167E-02 dE for cont linesearch -0.577E-05 trial: gam= 0.99115 g(F)= 0.113E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.352E+00) search vector abs. value= 0.867E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499923199128E+03 -0.55260E-03 -0.13287E-01 1792 0.869E-01 0.981E-02 DAV: 2 -0.499923443868E+03 -0.24474E-03 -0.29143E-03 2080 0.121E-01 0.667E-02 DAV: 3 -0.499923429260E+03 0.14608E-04 -0.63763E-05 2176 0.211E-02 0.396E-02 DAV: 4 -0.499923425481E+03 0.37788E-05 -0.44839E-05 1920 0.178E-02 116 F= -.50535819E+03 E0= -.50535819E+03 d E =-.356904E-03 trial-energy change: -0.000357 1 .order -0.000333 -0.000458 -0.000208 step: 0.6451(harm= 0.6451) dis= 0.00184 next Energy= -505.358248 (dE=-0.420E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499923763630E+03 -0.33437E-03 -0.92720E-02 1920 0.725E-01 0.840E-02 DAV: 2 -0.499923939892E+03 -0.17626E-03 -0.20914E-03 2048 0.102E-01 0.571E-02 DAV: 3 -0.499923928696E+03 0.11196E-04 -0.46933E-05 2240 0.185E-02 0.332E-02 DAV: 4 -0.499923926592E+03 0.21042E-05 -0.33619E-05 1952 0.153E-02 117 F= -.50535833E+03 E0= -.50535833E+03 d E =-.502806E-03 curvature: -2.15 expect dE=-0.254E-02 dE for cont linesearch -0.502E-05 trial: gam= 0.91701 g(F)= 0.118E-02 g(S)= 0.000E+00 ort = 0.142E-03 (trialstep = 0.408E+00) search vector abs. value= 0.873E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499924539985E+03 -0.61129E-03 -0.19412E-01 1792 0.105E+00 0.129E-01 DAV: 2 -0.499924913270E+03 -0.37328E-03 -0.43088E-03 2048 0.146E-01 0.568E-02 DAV: 3 -0.499924884514E+03 0.28756E-04 -0.88799E-05 2176 0.282E-02 0.302E-02 DAV: 4 -0.499924878159E+03 0.63545E-05 -0.50306E-05 2144 0.199E-02 118 F= -.50535870E+03 E0= -.50535870E+03 d E =-.373216E-03 trial-energy change: -0.000373 1 .order -0.000322 -0.000535 -0.000109 step: 0.4651(harm= 0.5123) dis= 0.00161 next Energy= -505.358712 (dE=-0.381E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499924973145E+03 -0.88631E-04 -0.39016E-03 2080 0.148E-01 0.206E-02 DAV: 2 -0.499924980514E+03 -0.73694E-05 -0.89807E-05 2304 0.211E-02 119 F= -.50535873E+03 E0= -.50535873E+03 d E =-.393949E-03 curvature: -1.36 expect dE=-0.119E-02 dE for cont linesearch -0.119E-04 ZBRENT: increasing intervall opt : 0.5801 next Energy= -505.358758 (dE=-0.427E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499925134093E+03 -0.16095E-03 -0.15336E-02 1984 0.294E-01 0.392E-02 DAV: 2 -0.499925160538E+03 -0.26445E-04 -0.32014E-04 2080 0.403E-02 0.179E-02 DAV: 3 -0.499925157980E+03 0.25583E-05 -0.62568E-06 1440 0.842E-03 120 F= -.50535874E+03 E0= -.50535874E+03 d E =-.408147E-03 curvature: -3.74 expect dE=-0.531E-02 dE for cont linesearch -0.333E-08 trial: gam= 1.44766 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.279E-05 (trialstep = 0.196E+00) search vector abs. value= 0.197E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499925658099E+03 -0.49756E-03 -0.10567E-01 1792 0.771E-01 0.735E-02 DAV: 2 -0.499925859139E+03 -0.20104E-03 -0.22199E-03 2112 0.105E-01 0.381E-02 DAV: 3 -0.499925847781E+03 0.11358E-04 -0.36797E-05 2144 0.173E-02 0.240E-02 DAV: 4 -0.499925845371E+03 0.24098E-05 -0.33002E-05 1952 0.162E-02 121 F= -.50535898E+03 E0= -.50535898E+03 d E =-.236173E-03 trial-energy change: -0.000236 1 .order -0.000214 -0.000279 -0.000150 step: 0.4222(harm= 0.4222) dis= 0.00184 next Energy= -505.359040 (dE=-0.301E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499926275922E+03 -0.42814E-03 -0.14279E-01 1792 0.896E-01 0.861E-02 DAV: 2 -0.499926554224E+03 -0.27830E-03 -0.30653E-03 2112 0.123E-01 0.450E-02 DAV: 3 -0.499926537439E+03 0.16785E-04 -0.51849E-05 2112 0.208E-02 0.281E-02 DAV: 4 -0.499926533973E+03 0.34662E-05 -0.47490E-05 2112 0.190E-02 122 F= -.50535914E+03 E0= -.50535914E+03 d E =-.402157E-03 curvature: -2.93 expect dE=-0.473E-02 dE for cont linesearch -0.630E-05 trial: gam= 0.53734 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.206E-03 (trialstep = 0.241E+00) search vector abs. value= 0.753E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499927107684E+03 -0.57025E-03 -0.58535E-02 1856 0.579E-01 0.782E-02 DAV: 2 -0.499927228068E+03 -0.12038E-03 -0.14203E-03 2080 0.859E-02 0.352E-02 DAV: 3 -0.499927217759E+03 0.10308E-04 -0.36532E-05 2112 0.186E-02 0.182E-02 DAV: 4 -0.499927216306E+03 0.14539E-05 -0.16496E-05 1696 0.111E-02 123 F= -.50535947E+03 E0= -.50535947E+03 d E =-.331769E-03 trial-energy change: -0.000332 1 .order -0.000307 -0.000416 -0.000197 step: 0.4582(harm= 0.4582) dis= 0.00123 next Energy= -505.359537 (dE=-0.395E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499927537019E+03 -0.31926E-03 -0.47278E-02 1792 0.520E-01 0.704E-02 DAV: 2 -0.499927632488E+03 -0.95469E-04 -0.11343E-03 2176 0.770E-02 0.313E-02 DAV: 3 -0.499927623740E+03 0.87478E-05 -0.28344E-05 2016 0.166E-02 124 F= -.50535956E+03 E0= -.50535956E+03 d E =-.423186E-03 curvature: -1.00 expect dE=-0.839E-03 dE for cont linesearch -0.262E-06 trial: gam= 0.76146 g(F)= 0.840E-03 g(S)= 0.000E+00 ort =-0.444E-04 (trialstep = 0.284E+00) search vector abs. value= 0.514E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499928071890E+03 -0.43940E-03 -0.53397E-02 1856 0.548E-01 0.833E-02 DAV: 2 -0.499928175941E+03 -0.10405E-03 -0.12080E-03 2176 0.779E-02 0.345E-02 DAV: 3 -0.499928167765E+03 0.81762E-05 -0.27747E-05 2080 0.154E-02 125 F= -.50535973E+03 E0= -.50535973E+03 d E =-.167028E-03 trial-energy change: -0.000167 1 .order -0.000163 -0.000229 -0.000097 step: 0.4926(harm= 0.4926) dis= 0.00113 next Energy= -505.359763 (dE=-0.198E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499928429774E+03 -0.25383E-03 -0.28327E-02 1984 0.399E-01 0.619E-02 DAV: 2 -0.499928482504E+03 -0.52730E-04 -0.62492E-04 2112 0.562E-02 0.263E-02 DAV: 3 -0.499928478104E+03 0.44007E-05 -0.14959E-05 1792 0.114E-02 126 F= -.50535977E+03 E0= -.50535977E+03 d E =-.201471E-03 curvature: -1.57 expect dE=-0.184E-02 dE for cont linesearch -0.266E-07 trial: gam= 1.14448 g(F)= 0.117E-02 g(S)= 0.000E+00 ort = 0.933E-05 (trialstep = 0.211E+00) search vector abs. value= 0.793E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499928955285E+03 -0.47278E-03 -0.43271E-02 1792 0.494E-01 0.499E-02 DAV: 2 -0.499929036785E+03 -0.81500E-04 -0.93555E-04 2176 0.676E-02 0.269E-02 DAV: 3 -0.499929031976E+03 0.48091E-05 -0.17689E-05 1792 0.122E-02 127 F= -.50535998E+03 E0= -.50535998E+03 d E =-.215719E-03 trial-energy change: -0.000216 1 .order -0.000216 -0.000250 -0.000182 step: 0.7720(harm= 0.7720) dis= 0.00207 next Energy= -505.360223 (dE=-0.457E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499929597670E+03 -0.56088E-03 -0.30525E-01 1792 0.131E+00 0.130E-01 DAV: 2 -0.499930184019E+03 -0.58635E-03 -0.66676E-03 2144 0.180E-01 0.700E-02 DAV: 3 -0.499930148541E+03 0.35478E-04 -0.12894E-04 2176 0.324E-02 0.428E-02 DAV: 4 -0.499930139306E+03 0.92356E-05 -0.10713E-04 2176 0.291E-02 0.164E-02 DAV: 5 -0.499930139374E+03 -0.68234E-07 -0.22928E-05 1824 0.133E-02 128 F= -.50536019E+03 E0= -.50536019E+03 d E =-.426729E-03 curvature: -2.58 expect dE=-0.562E-02 dE for cont linesearch -0.209E-05 trial: gam= 1.93244 g(F)= 0.218E-02 g(S)= 0.000E+00 ort =-0.802E-04 (trialstep = 0.815E-01) search vector abs. value= 0.315E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499930485119E+03 -0.34581E-03 -0.24934E-02 1952 0.373E-01 0.401E-02 DAV: 2 -0.499930536455E+03 -0.51336E-04 -0.57393E-04 2144 0.522E-02 0.218E-02 DAV: 3 -0.499930533982E+03 0.24732E-05 -0.10679E-05 1792 0.943E-03 129 F= -.50536035E+03 E0= -.50536035E+03 d E =-.152811E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000153 1 .order -0.000153 -0.000165 -0.000142 step: 0.3260(harm= 0.5788) dis= 0.00161 next Energy= -505.360778 (dE=-0.585E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499931153277E+03 -0.61682E-03 -0.22399E-01 1792 0.112E+00 0.120E-01 DAV: 2 -0.499931595959E+03 -0.44268E-03 -0.50343E-03 2080 0.155E-01 0.659E-02 DAV: 3 -0.499931572043E+03 0.23916E-04 -0.10195E-04 2144 0.274E-02 0.381E-02 DAV: 4 -0.499931567951E+03 0.40921E-05 -0.75234E-05 2176 0.227E-02 130 F= -.50536065E+03 E0= -.50536065E+03 d E =-.461516E-03 curvature: -3.34 expect dE=-0.513E-02 dE for cont linesearch -0.195E-04 ZBRENT: extrapolating opt : 0.4060 next Energy= -505.360671 (dE=-0.479E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499931812108E+03 -0.24007E-03 -0.24235E-02 1920 0.367E-01 0.423E-02 DAV: 2 -0.499931861651E+03 -0.49542E-04 -0.57274E-04 2080 0.520E-02 0.241E-02 DAV: 3 -0.499931858633E+03 0.30172E-05 -0.13403E-05 1728 0.106E-02 131 F= -.50536071E+03 E0= -.50536071E+03 d E =-.514983E-03 curvature: -2.94 expect dE=-0.532E-02 dE for cont linesearch -0.267E-04 ZBRENT: increasing intervall opt : 0.5659 next Energy= -505.360810 (dE=-0.617E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499932191122E+03 -0.32947E-03 -0.95632E-02 1792 0.731E-01 0.794E-02 DAV: 2 -0.499932376485E+03 -0.18536E-03 -0.21347E-03 2112 0.101E-01 0.436E-02 DAV: 3 -0.499932366935E+03 0.95502E-05 -0.44620E-05 2144 0.180E-02 132 F= -.50536074E+03 E0= -.50536074E+03 d E =-.548918E-03 curvature: -11.30 expect dE=-0.322E-01 dE for cont linesearch -0.526E-05 trial: gam= 1.12648 g(F)= 0.285E-02 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.132E+00) search vector abs. value= 0.425E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499932977384E+03 -0.60090E-03 -0.90418E-02 1792 0.710E-01 0.822E-02 DAV: 2 -0.499933147714E+03 -0.17033E-03 -0.20021E-03 2144 0.990E-02 0.473E-02 DAV: 3 -0.499933139623E+03 0.80914E-05 -0.46961E-05 2176 0.181E-02 133 F= -.50536106E+03 E0= -.50536106E+03 d E =-.315798E-03 trial-energy change: -0.000316 1 .order -0.000308 -0.000358 -0.000258 step: 0.4718(harm= 0.4718) dis= 0.00309 next Energy= -505.361381 (dE=-0.640E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499933537926E+03 -0.39021E-03 -0.60249E-01 1792 0.183E+00 0.207E-01 DAV: 2 -0.499934727437E+03 -0.11895E-02 -0.13664E-02 2176 0.257E-01 0.118E-01 DAV: 3 -0.499934661956E+03 0.65481E-04 -0.29540E-04 2176 0.462E-02 0.696E-02 DAV: 4 -0.499934646538E+03 0.15418E-04 -0.20216E-04 2176 0.360E-02 0.279E-02 DAV: 5 -0.499934646730E+03 -0.19203E-06 -0.39036E-05 2304 0.180E-02 134 F= -.50536139E+03 E0= -.50536139E+03 d E =-.647379E-03 curvature: -3.70 expect dE=-0.749E-02 dE for cont linesearch -0.125E-06 trial: gam= 0.72188 g(F)= 0.202E-02 g(S)= 0.000E+00 ort =-0.379E-04 (trialstep = 0.200E+00) search vector abs. value= 0.241E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499935308742E+03 -0.66220E-03 -0.12463E-01 1792 0.832E-01 0.796E-02 DAV: 2 -0.499935560437E+03 -0.25170E-03 -0.28331E-03 2112 0.117E-01 0.449E-02 DAV: 3 -0.499935547312E+03 0.13125E-04 -0.53886E-05 2208 0.200E-02 0.277E-02 DAV: 4 -0.499935543694E+03 0.36176E-05 -0.50507E-05 2016 0.187E-02 135 F= -.50536171E+03 E0= -.50536171E+03 d E =-.315864E-03 trial-energy change: -0.000316 1 .order -0.000289 -0.000399 -0.000179 step: 0.3630(harm= 0.3630) dis= 0.00168 next Energy= -505.361752 (dE=-0.362E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499935996698E+03 -0.44939E-03 -0.83187E-02 1792 0.679E-01 0.664E-02 DAV: 2 -0.499936163182E+03 -0.16648E-03 -0.19161E-03 2112 0.959E-02 0.387E-02 DAV: 3 -0.499936152868E+03 0.10313E-04 -0.39715E-05 2176 0.174E-02 0.239E-02 DAV: 4 -0.499936150022E+03 0.28464E-05 -0.40019E-05 2016 0.165E-02 136 F= -.50536184E+03 E0= -.50536184E+03 d E =-.448642E-03 curvature: -2.19 expect dE=-0.276E-02 dE for cont linesearch -0.610E-05 ZBRENT: extrapolating opt : 0.4293 next Energy= -505.361846 (dE=-0.457E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499936338374E+03 -0.18551E-03 -0.13776E-02 2016 0.276E-01 0.285E-02 DAV: 2 -0.499936365859E+03 -0.27485E-04 -0.32641E-04 2144 0.395E-02 0.170E-02 DAV: 3 -0.499936363832E+03 0.20273E-05 -0.69932E-06 1632 0.774E-03 137 F= -.50536186E+03 E0= -.50536186E+03 d E =-.470015E-03 curvature: -3.08 expect dE=-0.492E-02 dE for cont linesearch -0.743E-05 trial: gam= 0.65809 g(F)= 0.159E-02 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.246E+00) search vector abs. value= 0.124E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499937068672E+03 -0.70281E-03 -0.97252E-02 1792 0.736E-01 0.864E-02 DAV: 2 -0.499937255357E+03 -0.18669E-03 -0.21479E-03 2144 0.102E-01 0.507E-02 DAV: 3 -0.499937244177E+03 0.11180E-04 -0.43185E-05 2176 0.184E-02 0.320E-02 DAV: 4 -0.499937240896E+03 0.32814E-05 -0.40298E-05 2016 0.177E-02 138 F= -.50536219E+03 E0= -.50536219E+03 d E =-.334488E-03 trial-energy change: -0.000334 1 .order -0.000316 -0.000431 -0.000201 step: 0.4609(harm= 0.4609) dis= 0.00193 next Energy= -505.362263 (dE=-0.404E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499937719973E+03 -0.47580E-03 -0.75087E-02 1792 0.646E-01 0.763E-02 DAV: 2 -0.499937870185E+03 -0.15021E-03 -0.17172E-03 2144 0.910E-02 0.458E-02 DAV: 3 -0.499937860413E+03 0.97712E-05 -0.35087E-05 2176 0.171E-02 139 F= -.50536234E+03 E0= -.50536234E+03 d E =-.479466E-03 curvature: -1.63 expect dE=-0.141E-02 dE for cont linesearch -0.145E-04 ZBRENT: increasing intervall opt : 0.8911 next Energy= -505.362273 (dE=-0.413E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499938152611E+03 -0.28243E-03 -0.29710E-01 1792 0.129E+00 0.153E-01 DAV: 2 -0.499938716183E+03 -0.56357E-03 -0.65011E-03 2176 0.178E-01 0.915E-02 DAV: 3 -0.499938681186E+03 0.34997E-04 -0.13400E-04 2144 0.324E-02 0.575E-02 DAV: 4 -0.499938670150E+03 0.11036E-04 -0.12606E-04 2144 0.314E-02 0.186E-02 DAV: 5 -0.499938669356E+03 0.79450E-06 -0.28131E-05 2304 0.142E-02 140 F= -.50536220E+03 E0= -.50536220E+03 d E =-.339561E-03 curvature: 7.41 expect dE= 0.331E-01 dE for cont linesearch 0.569E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5703 next Energy= -505.362357 (dE=-0.498E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499937818676E+03 0.85147E-03 -0.16667E-01 1792 0.963E-01 0.109E-01 DAV: 2 -0.499938145051E+03 -0.32637E-03 -0.37114E-03 2176 0.134E-01 0.658E-02 DAV: 3 -0.499938123826E+03 0.21225E-04 -0.72048E-05 2176 0.241E-02 0.424E-02 DAV: 4 -0.499938118402E+03 0.54238E-05 -0.72245E-05 2112 0.232E-02 141 F= -.50536236E+03 E0= -.50536236E+03 d E =-.496164E-03 curvature: -0.24 expect dE=-0.340E-03 dE for cont linesearch -0.118E-05 trial: gam= 1.05539 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.248E-03 (trialstep = 0.244E+00) search vector abs. value= 0.157E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499938773536E+03 -0.64971E-03 -0.12297E-01 1792 0.830E-01 0.921E-02 DAV: 2 -0.499939019873E+03 -0.24634E-03 -0.27272E-03 2176 0.115E-01 0.427E-02 DAV: 3 -0.499939004787E+03 0.15087E-04 -0.50271E-05 2176 0.198E-02 0.247E-02 DAV: 4 -0.499939002401E+03 0.23852E-05 -0.34990E-05 2176 0.151E-02 142 F= -.50536263E+03 E0= -.50536263E+03 d E =-.271236E-03 trial-energy change: -0.000271 1 .order -0.000277 -0.000415 -0.000139 step: 0.3673(harm= 0.3673) dis= 0.00141 next Energy= -505.362668 (dE=-0.312E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499939326561E+03 -0.32177E-03 -0.31532E-02 1920 0.419E-01 0.486E-02 DAV: 2 -0.499939390650E+03 -0.64089E-04 -0.72254E-04 2112 0.587E-02 0.240E-02 DAV: 3 -0.499939386301E+03 0.43495E-05 -0.15443E-05 1824 0.116E-02 143 F= -.50536270E+03 E0= -.50536270E+03 d E =-.346279E-03 curvature: -1.70 expect dE=-0.180E-02 dE for cont linesearch -0.224E-04 ZBRENT: increasing intervall opt : 0.6135 next Energy= -505.362785 (dE=-0.430E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499939804202E+03 -0.41355E-03 -0.12443E-01 1792 0.833E-01 0.957E-02 DAV: 2 -0.499940046089E+03 -0.24189E-03 -0.27496E-03 2080 0.115E-01 0.455E-02 DAV: 3 -0.499940031595E+03 0.14494E-04 -0.56614E-05 2176 0.211E-02 0.262E-02 DAV: 4 -0.499940029989E+03 0.16054E-05 -0.39012E-05 2176 0.157E-02 144 F= -.50536273E+03 E0= -.50536273E+03 d E =-.372296E-03 curvature: -6.36 expect dE=-0.155E-01 dE for cont linesearch -0.774E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4928 next Energy= -505.362754 (dE=-0.399E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499939679701E+03 0.35189E-03 -0.29930E-02 1856 0.410E-01 0.438E-02 DAV: 2 -0.499939739739E+03 -0.60038E-04 -0.66156E-04 2080 0.565E-02 0.202E-02 DAV: 3 -0.499939736250E+03 0.34887E-05 -0.11227E-05 1760 0.941E-03 145 F= -.50536274E+03 E0= -.50536274E+03 d E =-.381264E-03 curvature: -2.17 expect dE=-0.355E-02 dE for cont linesearch -0.114E-05 trial: gam= 0.97199 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.910E-04 (trialstep = 0.277E+00) search vector abs. value= 0.167E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499940470806E+03 -0.73107E-03 -0.17079E-01 1792 0.980E-01 0.946E-02 DAV: 2 -0.499940824758E+03 -0.35395E-03 -0.39598E-03 2016 0.138E-01 0.592E-02 DAV: 3 -0.499940804211E+03 0.20547E-04 -0.69891E-05 2176 0.230E-02 0.384E-02 DAV: 4 -0.499940797833E+03 0.63776E-05 -0.64511E-05 2144 0.206E-02 146 F= -.50536309E+03 E0= -.50536309E+03 d E =-.356883E-03 trial-energy change: -0.000357 1 .order -0.000324 -0.000478 -0.000170 step: 0.4299(harm= 0.4299) dis= 0.00167 next Energy= -505.363107 (dE=-0.370E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499941184908E+03 -0.38070E-03 -0.51606E-02 1984 0.538E-01 0.558E-02 DAV: 2 -0.499941288684E+03 -0.10378E-03 -0.11985E-03 2048 0.761E-02 0.356E-02 DAV: 3 -0.499941282167E+03 0.65178E-05 -0.24537E-05 2048 0.138E-02 147 F= -.50536319E+03 E0= -.50536319E+03 d E =-.453457E-03 curvature: -2.08 expect dE=-0.162E-02 dE for cont linesearch -0.200E-04 ZBRENT: increasing intervall opt : 0.7352 next Energy= -505.363248 (dE=-0.511E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499941665152E+03 -0.37647E-03 -0.20438E-01 1792 0.107E+00 0.109E-01 DAV: 2 -0.499942059615E+03 -0.39446E-03 -0.45501E-03 2080 0.149E-01 0.683E-02 DAV: 3 -0.499942038053E+03 0.21562E-04 -0.90298E-05 2208 0.254E-02 0.440E-02 DAV: 4 -0.499942031631E+03 0.64216E-05 -0.75673E-05 2144 0.228E-02 148 F= -.50536316E+03 E0= -.50536316E+03 d E =-.427627E-03 curvature: -5.99 expect dE=-0.158E-01 dE for cont linesearch -0.240E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5303 next Energy= -505.363210 (dE=-0.474E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499941386595E+03 0.65146E-03 -0.92680E-02 1792 0.723E-01 0.677E-02 DAV: 2 -0.499941574826E+03 -0.18823E-03 -0.20845E-03 2112 0.101E-01 0.415E-02 DAV: 3 -0.499941564564E+03 0.10262E-04 -0.35198E-05 2176 0.159E-02 0.273E-02 DAV: 4 -0.499941560255E+03 0.43091E-05 -0.29261E-05 1984 0.145E-02 149 F= -.50536321E+03 E0= -.50536321E+03 d E =-.476661E-03 curvature: -0.50 expect dE=-0.609E-03 dE for cont linesearch -0.207E-05 ZBRENT: interpolating opt : 0.6747 next Energy= -505.363237 (dE=-0.500E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499941820666E+03 -0.25610E-03 -0.46058E-02 1792 0.510E-01 0.479E-02 DAV: 2 -0.499941913579E+03 -0.92912E-04 -0.10441E-03 1952 0.714E-02 0.292E-02 DAV: 3 -0.499941908361E+03 0.52173E-05 -0.17133E-05 1856 0.113E-02 150 F= -.50536319E+03 E0= -.50536319E+03 d E =-.457949E-03 curvature: -5.71 expect dE=-0.117E-01 dE for cont linesearch -0.391E-04 ZBRENT: interpolating opt : 0.5934 next Energy= -505.363222 (dE=-0.485E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499941687171E+03 0.22641E-03 -0.15036E-02 1984 0.291E-01 0.264E-02 DAV: 2 -0.499941722652E+03 -0.35481E-04 -0.37553E-04 2112 0.424E-02 0.154E-02 DAV: 3 -0.499941720499E+03 0.21523E-05 -0.52628E-06 1472 0.706E-03 151 F= -.50536321E+03 E0= -.50536321E+03 d E =-.476591E-03 curvature: -1.21 expect dE=-0.190E-02 dE for cont linesearch -0.115E-05 trial: gam= 1.15693 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.241E+00) search vector abs. value= 0.236E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499942329186E+03 -0.60653E-03 -0.18066E-01 1792 0.100E+00 0.956E-02 DAV: 2 -0.499942696161E+03 -0.36698E-03 -0.41127E-03 2144 0.140E-01 0.593E-02 DAV: 3 -0.499942675417E+03 0.20744E-04 -0.73523E-05 2176 0.233E-02 0.363E-02 DAV: 4 -0.499942668831E+03 0.65864E-05 -0.73993E-05 2080 0.226E-02 152 F= -.50536348E+03 E0= -.50536348E+03 d E =-.268711E-03 trial-energy change: -0.000269 1 .order -0.000231 -0.000343 -0.000118 step: 0.3673(harm= 0.3673) dis= 0.00136 next Energy= -505.363475 (dE=-0.262E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499943019748E+03 -0.34433E-03 -0.50104E-02 1792 0.527E-01 0.552E-02 DAV: 2 -0.499943118226E+03 -0.98478E-04 -0.11541E-03 2112 0.740E-02 0.356E-02 DAV: 3 -0.499943112080E+03 0.61457E-05 -0.24327E-05 2112 0.134E-02 153 F= -.50536357E+03 E0= -.50536357E+03 d E =-.354037E-03 curvature: -3.04 expect dE=-0.350E-02 dE for cont linesearch -0.327E-04 ZBRENT: increasing intervall opt : 0.6207 next Energy= -505.363698 (dE=-0.485E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499943527471E+03 -0.40925E-03 -0.19804E-01 1792 0.105E+00 0.106E-01 DAV: 2 -0.499943900918E+03 -0.37345E-03 -0.43271E-03 2112 0.144E-01 0.667E-02 DAV: 3 -0.499943881533E+03 0.19385E-04 -0.85907E-05 2144 0.242E-02 0.409E-02 DAV: 4 -0.499943875123E+03 0.64103E-05 -0.78196E-05 2080 0.239E-02 154 F= -.50536361E+03 E0= -.50536361E+03 d E =-.401190E-03 curvature: -12.15 expect dE=-0.275E-01 dE for cont linesearch -0.110E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4994 next Energy= -505.363642 (dE=-0.429E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499943444624E+03 0.43691E-03 -0.45632E-02 1856 0.505E-01 0.456E-02 DAV: 2 -0.499943535824E+03 -0.91200E-04 -0.10018E-03 2112 0.694E-02 0.274E-02 DAV: 3 -0.499943531388E+03 0.44356E-05 -0.15932E-05 1856 0.106E-02 155 F= -.50536361E+03 E0= -.50536361E+03 d E =-.400157E-03 curvature: -3.09 expect dE=-0.501E-02 dE for cont linesearch -0.458E-05 trial: gam= 0.70280 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.292E+00) search vector abs. value= 0.135E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499944229555E+03 -0.69373E-03 -0.14744E-01 1792 0.912E-01 0.109E-01 DAV: 2 -0.499944535118E+03 -0.30556E-03 -0.34539E-03 2112 0.129E-01 0.539E-02 DAV: 3 -0.499944514106E+03 0.21013E-04 -0.74084E-05 2112 0.245E-02 0.297E-02 DAV: 4 -0.499944510185E+03 0.39206E-05 -0.47104E-05 2080 0.178E-02 156 F= -.50536396E+03 E0= -.50536396E+03 d E =-.350879E-03 trial-energy change: -0.000351 1 .order -0.000326 -0.000512 -0.000139 step: 0.4013(harm= 0.4013) dis= 0.00156 next Energy= -505.363965 (dE=-0.352E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499944758633E+03 -0.24453E-03 -0.20440E-02 1792 0.339E-01 0.440E-02 DAV: 2 -0.499944799138E+03 -0.40505E-04 -0.47762E-04 2112 0.479E-02 0.232E-02 DAV: 3 -0.499944795934E+03 0.32043E-05 -0.11834E-05 1728 0.102E-02 157 F= -.50536402E+03 E0= -.50536402E+03 d E =-.402546E-03 curvature: -1.55 expect dE=-0.143E-02 dE for cont linesearch -0.963E-05 ZBRENT: increasing intervall opt : 0.6193 next Energy= -505.364039 (dE=-0.425E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499945095577E+03 -0.29644E-03 -0.80615E-02 1792 0.674E-01 0.845E-02 DAV: 2 -0.499945249326E+03 -0.15375E-03 -0.18048E-03 2112 0.939E-02 0.423E-02 DAV: 3 -0.499945239400E+03 0.99254E-05 -0.41229E-05 2112 0.178E-02 158 F= -.50536399E+03 E0= -.50536399E+03 d E =-.377766E-03 curvature: -3.65 expect dE=-0.950E-02 dE for cont linesearch -0.800E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4771 next Energy= -505.364027 (dE=-0.414E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499944896926E+03 0.35240E-03 -0.35307E-02 1792 0.446E-01 0.512E-02 DAV: 2 -0.499944975543E+03 -0.78617E-04 -0.85910E-04 2144 0.642E-02 0.239E-02 DAV: 3 -0.499944970438E+03 0.51048E-05 -0.17180E-05 1792 0.121E-02 159 F= -.50536403E+03 E0= -.50536403E+03 d E =-.414343E-03 curvature: -0.50 expect dE=-0.705E-03 dE for cont linesearch -0.295E-08 trial: gam= 1.04904 g(F)= 0.141E-02 g(S)= 0.000E+00 ort = 0.892E-05 (trialstep = 0.273E+00) search vector abs. value= 0.163E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499945723837E+03 -0.74829E-03 -0.15138E-01 1792 0.927E-01 0.898E-02 DAV: 2 -0.499946034943E+03 -0.31111E-03 -0.34405E-03 2112 0.130E-01 0.536E-02 DAV: 3 -0.499946017488E+03 0.17455E-04 -0.62232E-05 2176 0.218E-02 0.338E-02 DAV: 4 -0.499946013123E+03 0.43644E-05 -0.59145E-05 2176 0.199E-02 160 F= -.50536434E+03 E0= -.50536434E+03 d E =-.309788E-03 trial-energy change: -0.000310 1 .order -0.000279 -0.000387 -0.000172 step: 0.4925(harm= 0.4925) dis= 0.00151 next Energy= -505.364376 (dE=-0.349E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499946565819E+03 -0.54833E-03 -0.97455E-02 1792 0.743E-01 0.764E-02 DAV: 2 -0.499946760863E+03 -0.19504E-03 -0.22084E-03 2080 0.105E-01 0.463E-02 DAV: 3 -0.499946749576E+03 0.11287E-04 -0.44536E-05 2176 0.186E-02 0.288E-02 DAV: 4 -0.499946747801E+03 0.17746E-05 -0.43258E-05 1920 0.168E-02 161 F= -.50536448E+03 E0= -.50536448E+03 d E =-.455844E-03 curvature: -2.84 expect dE=-0.342E-02 dE for cont linesearch -0.107E-04 ZBRENT: increasing intervall opt : 0.9313 next Energy= -505.364424 (dE=-0.397E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499947215344E+03 -0.46577E-03 -0.38911E-01 1792 0.149E+00 0.149E-01 DAV: 2 -0.499947994908E+03 -0.77956E-03 -0.87515E-03 2048 0.208E-01 0.898E-02 DAV: 3 -0.499947950715E+03 0.44192E-04 -0.16906E-04 2176 0.359E-02 0.561E-02 DAV: 4 -0.499947939753E+03 0.10962E-04 -0.16264E-04 2048 0.329E-02 0.210E-02 DAV: 5 -0.499947938776E+03 0.97746E-06 -0.31829E-05 2272 0.160E-02 162 F= -.50536450E+03 E0= -.50536450E+03 d E =-.469979E-03 curvature: 15.78 expect dE= 0.543E-01 dE for cont linesearch 0.144E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6639 next Energy= -505.364505 (dE=-0.477E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499946995673E+03 0.94408E-03 -0.14452E-01 1792 0.906E-01 0.876E-02 DAV: 2 -0.499947279697E+03 -0.28402E-03 -0.31941E-03 2144 0.126E-01 0.537E-02 DAV: 3 -0.499947262557E+03 0.17140E-04 -0.60227E-05 2144 0.212E-02 0.342E-02 DAV: 4 -0.499947257395E+03 0.51625E-05 -0.57573E-05 2144 0.199E-02 163 F= -.50536453E+03 E0= -.50536453E+03 d E =-.505666E-03 curvature: -2.32 expect dE=-0.417E-02 dE for cont linesearch -0.195E-04 ZBRENT: bisectioning opt : 0.7976 next Energy= -505.364589 (dE=-0.562E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499947549566E+03 -0.28701E-03 -0.35939E-02 1792 0.453E-01 0.421E-02 DAV: 2 -0.499947620632E+03 -0.71065E-04 -0.78717E-04 2048 0.627E-02 0.251E-02 DAV: 3 -0.499947616862E+03 0.37695E-05 -0.12840E-05 1792 0.979E-03 164 F= -.50536453E+03 E0= -.50536453E+03 d E =-.506572E-03 curvature: -6.66 expect dE=-0.164E-01 dE for cont linesearch -0.497E-05 trial: gam= 1.66420 g(F)= 0.246E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.130E+00) search vector abs. value= 0.473E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499948247467E+03 -0.62684E-03 -0.94130E-02 1792 0.727E-01 0.682E-02 DAV: 2 -0.499948425347E+03 -0.17788E-03 -0.20235E-03 2080 0.998E-02 0.385E-02 DAV: 3 -0.499948416474E+03 0.88732E-05 -0.39984E-05 2176 0.172E-02 165 F= -.50536480E+03 E0= -.50536480E+03 d E =-.262252E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000262 1 .order -0.000260 -0.000296 -0.000223 step: 0.5219(harm= 0.5286) dis= 0.00315 next Energy= -505.365135 (dE=-0.601E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499948863874E+03 -0.43853E-03 -0.85163E-01 1792 0.219E+00 0.203E-01 DAV: 2 -0.499950520366E+03 -0.16565E-02 -0.18573E-02 2112 0.302E-01 0.115E-01 DAV: 3 -0.499950433007E+03 0.87359E-04 -0.35485E-04 2176 0.517E-02 0.715E-02 DAV: 4 -0.499950412544E+03 0.20463E-04 -0.29147E-04 2176 0.437E-02 0.284E-02 DAV: 5 -0.499950412387E+03 0.15626E-06 -0.58268E-05 2304 0.217E-02 166 F= -.50536518E+03 E0= -.50536518E+03 d E =-.647018E-03 curvature: -5.50 expect dE=-0.115E-01 dE for cont linesearch -0.652E-05 trial: gam= 0.60123 g(F)= 0.210E-02 g(S)= 0.000E+00 ort = 0.237E-03 (trialstep = 0.209E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499950902619E+03 -0.49007E-03 -0.94400E-02 1792 0.727E-01 0.841E-02 DAV: 2 -0.499951092505E+03 -0.18989E-03 -0.21774E-03 2048 0.102E-01 0.493E-02 DAV: 3 -0.499951082268E+03 0.10237E-04 -0.45434E-05 2176 0.189E-02 0.290E-02 DAV: 4 -0.499951081380E+03 0.88780E-06 -0.35736E-05 2016 0.157E-02 167 F= -.50536554E+03 E0= -.50536554E+03 d E =-.358693E-03 trial-energy change: -0.000359 1 .order -0.000339 -0.000467 -0.000211 step: 0.3809(harm= 0.3809) dis= 0.00141 next Energy= -505.365608 (dE=-0.427E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951353511E+03 -0.27124E-03 -0.64624E-02 1792 0.601E-01 0.707E-02 DAV: 2 -0.499951482895E+03 -0.12938E-03 -0.15080E-03 2176 0.848E-02 0.426E-02 DAV: 3 -0.499951474600E+03 0.82948E-05 -0.33801E-05 2176 0.164E-02 168 F= -.50536568E+03 E0= -.50536568E+03 d E =-.495964E-03 curvature: -1.66 expect dE=-0.154E-02 dE for cont linesearch -0.103E-04 ZBRENT: increasing intervall opt : 0.7254 next Energy= -505.365568 (dE=-0.387E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951368563E+03 0.11433E-03 -0.25575E-01 1792 0.120E+00 0.140E-01 DAV: 2 -0.499951856904E+03 -0.48834E-03 -0.57172E-03 2080 0.166E-01 0.842E-02 DAV: 3 -0.499951828316E+03 0.28588E-04 -0.12719E-04 2240 0.310E-02 0.492E-02 DAV: 4 -0.499951822980E+03 0.53355E-05 -0.97326E-05 2144 0.265E-02 169 F= -.50536551E+03 E0= -.50536551E+03 d E =-.332528E-03 curvature: 17.51 expect dE= 0.822E-01 dE for cont linesearch 0.243E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4412 next Energy= -505.365688 (dE=-0.506E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951254096E+03 0.57422E-03 -0.17490E-01 1792 0.990E-01 0.109E-01 DAV: 2 -0.499951602951E+03 -0.34885E-03 -0.39373E-03 1984 0.138E-01 0.640E-02 DAV: 3 -0.499951583264E+03 0.19687E-04 -0.78481E-05 2176 0.244E-02 0.379E-02 DAV: 4 -0.499951578264E+03 0.49998E-05 -0.59707E-05 2112 0.207E-02 170 F= -.50536569E+03 E0= -.50536569E+03 d E =-.510150E-03 curvature: -0.08 expect dE=-0.970E-04 dE for cont linesearch -0.498E-06 ZBRENT: bisectioning opt : 0.5833 next Energy= -505.365744 (dE=-0.563E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951671644E+03 -0.88380E-04 -0.43634E-02 1856 0.495E-01 0.534E-02 DAV: 2 -0.499951757723E+03 -0.86079E-04 -0.97959E-04 2144 0.688E-02 0.311E-02 DAV: 3 -0.499951752543E+03 0.51800E-05 -0.18152E-05 1856 0.119E-02 171 F= -.50536565E+03 E0= -.50536565E+03 d E =-.473248E-03 curvature: -7.99 expect dE=-0.202E-01 dE for cont linesearch -0.155E-03 ZBRENT: interpolating opt : 0.4935 next Energy= -505.365701 (dE=-0.520E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951616455E+03 0.14127E-03 -0.17949E-02 1856 0.317E-01 0.335E-02 DAV: 2 -0.499951657321E+03 -0.40866E-04 -0.44310E-04 2144 0.458E-02 0.193E-02 DAV: 3 -0.499951654746E+03 0.25750E-05 -0.77671E-06 1600 0.846E-03 172 F= -.50536569E+03 E0= -.50536569E+03 d E =-.508836E-03 curvature: -0.48 expect dE=-0.814E-03 dE for cont linesearch -0.785E-06 trial: gam= 1.02073 g(F)= 0.168E-02 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.239E+00) search vector abs. value= 0.216E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499951995351E+03 -0.33803E-03 -0.14887E-01 1792 0.915E-01 0.103E-01 DAV: 2 -0.499952293248E+03 -0.29790E-03 -0.33604E-03 2112 0.128E-01 0.575E-02 DAV: 3 -0.499952273814E+03 0.19434E-04 -0.62517E-05 2176 0.227E-02 0.330E-02 DAV: 4 -0.499952270199E+03 0.36157E-05 -0.54862E-05 2016 0.198E-02 173 F= -.50536597E+03 E0= -.50536597E+03 d E =-.283279E-03 trial-energy change: -0.000283 1 .order -0.000253 -0.000359 -0.000146 step: 0.4035(harm= 0.4035) dis= 0.00158 next Energy= -505.365993 (dE=-0.303E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499952483791E+03 -0.20998E-03 -0.69791E-02 1792 0.626E-01 0.746E-02 DAV: 2 -0.499952619695E+03 -0.13590E-03 -0.15818E-03 2112 0.876E-02 0.428E-02 DAV: 3 -0.499952610588E+03 0.91073E-05 -0.32882E-05 2112 0.165E-02 174 F= -.50536609E+03 E0= -.50536609E+03 d E =-.396346E-03 curvature: -2.91 expect dE=-0.424E-02 dE for cont linesearch -0.280E-04 ZBRENT: increasing intervall opt : 0.7315 next Energy= -505.366186 (dE=-0.496E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499952603100E+03 0.16595E-04 -0.27589E-01 1792 0.125E+00 0.147E-01 DAV: 2 -0.499953118784E+03 -0.51568E-03 -0.59938E-03 2112 0.172E-01 0.835E-02 DAV: 3 -0.499953087574E+03 0.31209E-04 -0.12113E-04 2176 0.306E-02 0.477E-02 DAV: 4 -0.499953080867E+03 0.67072E-05 -0.98366E-05 2144 0.275E-02 175 F= -.50536610E+03 E0= -.50536610E+03 d E =-.412414E-03 curvature: -10.32 expect dE=-0.331E-01 dE for cont linesearch -0.244E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5312 next Energy= -505.366116 (dE=-0.426E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499952639351E+03 0.44822E-03 -0.10317E-01 1792 0.763E-01 0.836E-02 DAV: 2 -0.499952841714E+03 -0.20236E-03 -0.22423E-03 2048 0.105E-01 0.462E-02 DAV: 3 -0.499952829967E+03 0.11747E-04 -0.39449E-05 2176 0.174E-02 0.268E-02 DAV: 4 -0.499952826773E+03 0.31944E-05 -0.31253E-05 1888 0.152E-02 176 F= -.50536613E+03 E0= -.50536613E+03 d E =-.435515E-03 curvature: -1.23 expect dE=-0.242E-02 dE for cont linesearch -0.792E-05 trial: gam= 0.73907 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.373E-03 (trialstep = 0.298E+00) search vector abs. value= 0.143E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499953393877E+03 -0.56391E-03 -0.17157E-01 1792 0.986E-01 0.861E-02 DAV: 2 -0.499953727462E+03 -0.33358E-03 -0.37772E-03 2112 0.138E-01 0.515E-02 DAV: 3 -0.499953705159E+03 0.22303E-04 -0.65897E-05 2272 0.223E-02 0.314E-02 DAV: 4 -0.499953698176E+03 0.69833E-05 -0.57168E-05 2048 0.200E-02 177 F= -.50536655E+03 E0= -.50536655E+03 d E =-.425217E-03 trial-energy change: -0.000425 1 .order -0.000420 -0.000668 -0.000172 step: 0.4011(harm= 0.4011) dis= 0.00138 next Energy= -505.366575 (dE=-0.450E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499953874647E+03 -0.16949E-03 -0.20768E-02 1920 0.342E-01 0.335E-02 DAV: 2 -0.499953914722E+03 -0.40075E-04 -0.46889E-04 2176 0.485E-02 0.199E-02 DAV: 3 -0.499953912072E+03 0.26495E-05 -0.96599E-06 1664 0.903E-03 178 F= -.50536661E+03 E0= -.50536661E+03 d E =-.484339E-03 curvature: -1.28 expect dE=-0.108E-02 dE for cont linesearch -0.130E-04 ZBRENT: increasing intervall opt : 0.6077 next Energy= -505.366648 (dE=-0.523E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499954061758E+03 -0.14704E-03 -0.81931E-02 1792 0.681E-01 0.624E-02 DAV: 2 -0.499954214105E+03 -0.15235E-03 -0.17664E-03 2048 0.947E-02 0.370E-02 DAV: 3 -0.499954204552E+03 0.95522E-05 -0.34432E-05 2240 0.160E-02 179 F= -.50536659E+03 E0= -.50536659E+03 d E =-.467263E-03 curvature: -3.78 expect dE=-0.843E-02 dE for cont linesearch -0.729E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4880 next Energy= -505.366627 (dE=-0.501E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499953998069E+03 0.21604E-03 -0.28559E-02 1856 0.403E-01 0.324E-02 DAV: 2 -0.499954062115E+03 -0.64046E-04 -0.68999E-04 2080 0.584E-02 0.193E-02 DAV: 3 -0.499954057719E+03 0.43966E-05 -0.99715E-06 1696 0.929E-03 180 F= -.50536663E+03 E0= -.50536663E+03 d E =-.499782E-03 curvature: -0.86 expect dE=-0.117E-02 dE for cont linesearch -0.206E-06 trial: gam= 0.86400 g(F)= 0.136E-02 g(S)= 0.000E+00 ort =-0.586E-04 (trialstep = 0.336E+00) search vector abs. value= 0.120E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499954601320E+03 -0.53920E-03 -0.14877E-01 1792 0.919E-01 0.114E-01 DAV: 2 -0.499954908751E+03 -0.30743E-03 -0.34472E-03 1920 0.131E-01 0.643E-02 DAV: 3 -0.499954889038E+03 0.19714E-04 -0.72444E-05 2176 0.246E-02 0.358E-02 DAV: 4 -0.499954885659E+03 0.33788E-05 -0.47456E-05 2112 0.176E-02 181 F= -.50536693E+03 E0= -.50536693E+03 d E =-.306538E-03 trial-energy change: -0.000307 1 .order -0.000279 -0.000440 -0.000119 step: 0.4600(harm= 0.4600) dis= 0.00124 next Energy= -505.366927 (dE=-0.301E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499955085152E+03 -0.19611E-03 -0.20282E-02 2048 0.338E-01 0.452E-02 DAV: 2 -0.499955126479E+03 -0.41327E-04 -0.47361E-04 2016 0.486E-02 0.263E-02 DAV: 3 -0.499955123609E+03 0.28700E-05 -0.11200E-05 1568 0.102E-02 182 F= -.50536698E+03 E0= -.50536698E+03 d E =-.351771E-03 curvature: -2.10 expect dE=-0.173E-02 dE for cont linesearch -0.887E-05 ZBRENT: increasing intervall opt : 0.7083 next Energy= -505.367001 (dE=-0.376E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499955344786E+03 -0.21831E-03 -0.80178E-02 1792 0.674E-01 0.869E-02 DAV: 2 -0.499955499571E+03 -0.15479E-03 -0.17881E-03 2048 0.951E-02 0.498E-02 DAV: 3 -0.499955490546E+03 0.90246E-05 -0.40413E-05 2144 0.180E-02 183 F= -.50536696E+03 E0= -.50536696E+03 d E =-.333310E-03 curvature: -5.64 expect dE=-0.999E-02 dE for cont linesearch -0.768E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5488 next Energy= -505.366987 (dE=-0.362E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499955202069E+03 0.29750E-03 -0.33985E-02 1952 0.439E-01 0.505E-02 DAV: 2 -0.499955277027E+03 -0.74958E-04 -0.82195E-04 2048 0.636E-02 0.272E-02 DAV: 3 -0.499955271826E+03 0.52010E-05 -0.15020E-05 1696 0.116E-02 184 F= -.50536699E+03 E0= -.50536699E+03 d E =-.362092E-03 curvature: -0.73 expect dE=-0.828E-03 dE for cont linesearch -0.265E-10 trial: gam= 0.71312 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.658E-06 (trialstep = 0.378E+00) search vector abs. value= 0.721E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499955794540E+03 -0.51751E-03 -0.10921E-01 1984 0.781E-01 0.998E-02 DAV: 2 -0.499956017425E+03 -0.22289E-03 -0.25155E-03 2016 0.110E-01 0.448E-02 DAV: 3 -0.499956001243E+03 0.16182E-04 -0.55917E-05 2112 0.220E-02 0.248E-02 DAV: 4 -0.499955999031E+03 0.22118E-05 -0.34493E-05 2080 0.151E-02 185 F= -.50536724E+03 E0= -.50536724E+03 d E =-.252629E-03 trial-energy change: -0.000253 1 .order -0.000234 -0.000427 -0.000041 step: 0.4184(harm= 0.4184) dis= 0.00085 next Energy= -505.367224 (dE=-0.236E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499956053446E+03 -0.52204E-04 -0.12456E-03 2112 0.830E-02 0.126E-02 DAV: 2 -0.499956056001E+03 -0.25548E-05 -0.30996E-05 2016 0.121E-02 186 F= -.50536725E+03 E0= -.50536725E+03 d E =-.259543E-03 curvature: -1.34 expect dE=-0.959E-03 dE for cont linesearch -0.231E-05 trial: gam= 0.53677 g(F)= 0.718E-03 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.386E+00) search vector abs. value= 0.291E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499956468339E+03 -0.41489E-03 -0.59404E-02 1792 0.582E-01 0.892E-02 DAV: 2 -0.499956586035E+03 -0.11770E-03 -0.13744E-03 2240 0.831E-02 0.414E-02 DAV: 3 -0.499956574496E+03 0.11539E-04 -0.25899E-05 2080 0.154E-02 0.221E-02 DAV: 4 -0.499956573626E+03 0.87039E-06 -0.20568E-05 1888 0.119E-02 187 F= -.50536745E+03 E0= -.50536745E+03 d E =-.202106E-03 trial-energy change: -0.000202 1 .order -0.000188 -0.000301 -0.000076 step: 0.5163(harm= 0.5163) dis= 0.00064 next Energy= -505.367448 (dE=-0.201E-03) reached required accuracy - stopping structural energy minimisation