running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.362149683480E+04 0.36215E+04 -0.24996E+05 11712 0.119E+03 DAV: 2 -0.446643726367E+03 -0.40681E+04 -0.39877E+04 13824 0.325E+02 DAV: 3 -0.744010807406E+03 -0.29737E+03 -0.29620E+03 14848 0.959E+01 DAV: 4 -0.750160079039E+03 -0.61493E+01 -0.61368E+01 16192 0.132E+01 DAV: 5 -0.750480459525E+03 -0.32038E+00 -0.32030E+00 17664 0.195E+00 0.133E+02 DAV: 6 -0.674247216394E+03 0.76233E+02 -0.30914E+02 13568 0.281E+01 0.760E+01 DAV: 7 -0.674362716281E+03 -0.11550E+00 -0.21876E+01 14176 0.757E+00 0.124E+01 DAV: 8 -0.674198119389E+03 0.16460E+00 -0.13792E+00 14720 0.225E+00 0.392E+00 DAV: 9 -0.674201287188E+03 -0.31678E-02 -0.24645E-01 13888 0.108E+00 0.109E+00 DAV: 10 -0.674208597642E+03 -0.73105E-02 -0.57800E-02 15840 0.567E-01 0.535E-01 DAV: 11 -0.674211045645E+03 -0.24480E-02 -0.12056E-02 13312 0.252E-01 0.256E-01 DAV: 12 -0.674211252214E+03 -0.20657E-03 -0.41990E-03 13344 0.155E-01 0.839E-02 DAV: 13 -0.674211294060E+03 -0.41846E-04 -0.14043E-03 14048 0.910E-02 0.541E-02 DAV: 14 -0.674211297466E+03 -0.34064E-05 -0.47206E-04 13536 0.532E-02 0.283E-02 DAV: 15 -0.674211296668E+03 0.79842E-06 -0.91932E-05 15328 0.221E-02 1 F= -.68635481E+03 E0= -.68635481E+03 d E =-.686355E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.317E+01 g(S)= 0.717E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.388E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674247468282E+03 -0.36171E-01 -0.49309E+02 11264 0.438E+01 0.168E+01 DAV: 2 -0.672915334617E+03 0.13321E+01 -0.21611E+01 14048 0.852E+00 0.850E+00 DAV: 3 -0.672491758929E+03 0.42358E+00 -0.10403E+00 14144 0.215E+00 0.508E+00 DAV: 4 -0.672357859267E+03 0.13390E+00 -0.58485E-01 15040 0.157E+00 0.172E+00 DAV: 5 -0.672358294574E+03 -0.43531E-03 -0.85768E-02 13824 0.588E-01 0.146E+00 DAV: 6 -0.672357121744E+03 0.11728E-02 -0.92149E-03 14816 0.174E-01 0.917E-01 DAV: 7 -0.672356445112E+03 0.67663E-03 -0.34461E-03 14880 0.149E-01 0.140E-01 DAV: 8 -0.672356381942E+03 0.63170E-04 -0.17059E-03 14080 0.842E-02 0.654E-02 DAV: 9 -0.672356387406E+03 -0.54641E-05 -0.17076E-04 13792 0.256E-02 0.561E-02 DAV: 10 -0.672356384380E+03 0.30256E-05 -0.35346E-05 13056 0.146E-02 2 F= -.68490227E+03 E0= -.68490227E+03 d E =0.145255E+01 trial-energy change: 1.452547 1 .order 1.805602 -3.884636 7.495841 step: 0.3854(harm= 0.3413) dis= 0.02422 next Energy= -687.123663 (dE=-0.769E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675541224116E+03 -0.31848E+01 -0.18617E+02 11264 0.268E+01 0.104E+01 DAV: 2 -0.675020774225E+03 0.52045E+00 -0.67887E+00 14336 0.495E+00 0.420E+00 DAV: 3 -0.674832866495E+03 0.18791E+00 -0.64081E-01 14080 0.167E+00 0.147E+00 DAV: 4 -0.674817682310E+03 0.15184E-01 -0.12562E-01 14720 0.650E-01 0.811E-01 DAV: 5 -0.674816128893E+03 0.15534E-02 -0.98643E-03 14560 0.227E-01 0.442E-01 DAV: 6 -0.674815531599E+03 0.59729E-03 -0.35025E-03 14976 0.139E-01 0.145E-01 DAV: 7 -0.674815445876E+03 0.85723E-04 -0.92355E-04 15232 0.658E-02 0.653E-02 DAV: 8 -0.674815404789E+03 0.41087E-04 -0.12812E-04 13472 0.244E-02 0.366E-02 DAV: 9 -0.674815379942E+03 0.24847E-04 -0.40982E-05 14080 0.178E-02 0.147E-02 DAV: 10 -0.674815373069E+03 0.68726E-05 -0.30057E-05 12256 0.140E-02 3 F= -.68711591E+03 E0= -.68711591E+03 d E =-.761094E+00 curvature: -0.17 expect dE=-0.354E+00 dE for cont linesearch -0.336E-04 trial: gam= 0.52890 g(F)= 0.190E+01 g(S)= 0.183E+00 ort = 0.277E-01 (trialstep = 0.877E+00) search vector abs. value= 0.320E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677302019828E+03 -0.24866E+01 -0.27253E+02 11264 0.324E+01 0.135E+01 DAV: 2 -0.675391151761E+03 0.19109E+01 -0.13526E+01 13888 0.654E+00 0.593E+00 DAV: 3 -0.675126859378E+03 0.26429E+00 -0.62081E-01 14016 0.158E+00 0.322E+00 DAV: 4 -0.675077200314E+03 0.49659E-01 -0.34151E-01 14656 0.110E+00 0.123E+00 DAV: 5 -0.675079014683E+03 -0.18144E-02 -0.29930E-02 14464 0.331E-01 0.121E+00 DAV: 6 -0.675079448003E+03 -0.43332E-03 -0.39580E-03 16352 0.102E-01 0.770E-01 DAV: 7 -0.675079496117E+03 -0.48114E-04 -0.35067E-03 15264 0.133E-01 0.166E-01 DAV: 8 -0.675079569126E+03 -0.73009E-04 -0.12997E-03 13888 0.643E-02 0.127E-01 DAV: 9 -0.675079572726E+03 -0.36004E-05 -0.58049E-05 13792 0.149E-02 4 F= -.68773666E+03 E0= -.68773666E+03 d E =-.620754E+00 trial-energy change: -0.620754 1 .order -0.624227 -1.839217 0.590762 step: 0.6625(harm= 0.6639) dis= 0.03758 next Energy= -687.808992 (dE=-0.693E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675372614781E+03 -0.29305E+00 -0.16327E+01 11264 0.791E+00 0.318E+00 DAV: 2 -0.675256377639E+03 0.11624E+00 -0.70228E-01 14144 0.152E+00 0.133E+00 DAV: 3 -0.675239294673E+03 0.17083E-01 -0.46167E-02 13824 0.415E-01 0.543E-01 DAV: 4 -0.675237353292E+03 0.19414E-02 -0.13328E-02 14816 0.210E-01 0.245E-01 DAV: 5 -0.675237344807E+03 0.84851E-05 -0.10061E-03 16352 0.619E-02 0.195E-01 DAV: 6 -0.675237338405E+03 0.64020E-05 -0.19913E-04 17088 0.252E-02 0.708E-02 DAV: 7 -0.675237304345E+03 0.34059E-04 -0.58844E-05 15264 0.187E-02 0.177E-02 DAV: 8 -0.675237301152E+03 0.31932E-05 -0.25069E-05 11648 0.920E-03 5 F= -.68780819E+03 E0= -.68780819E+03 d E =-.692281E+00 curvature: -0.51 expect dE=-0.619E+00 dE for cont linesearch -0.748E-05 trial: gam= 0.61024 g(F)= 0.117E+01 g(S)= 0.529E-01 ort = 0.687E-02 (trialstep = 0.834E+00) search vector abs. value= 0.242E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676015532455E+03 -0.77823E+00 -0.16353E+02 11360 0.248E+01 0.121E+01 DAV: 2 -0.675078566357E+03 0.93697E+00 -0.68286E+00 14304 0.482E+00 0.383E+00 DAV: 3 -0.674941943054E+03 0.13662E+00 -0.57302E-01 13312 0.141E+00 0.189E+00 DAV: 4 -0.674923000056E+03 0.18943E-01 -0.10067E-01 14496 0.631E-01 0.824E-01 DAV: 5 -0.674922968192E+03 0.31864E-04 -0.11901E-02 15872 0.256E-01 0.305E-01 DAV: 6 -0.674922962319E+03 0.58737E-05 -0.27645E-03 14400 0.114E-01 0.128E-01 DAV: 7 -0.674922928298E+03 0.34021E-04 -0.48406E-04 14496 0.534E-02 0.544E-02 DAV: 8 -0.674922905475E+03 0.22822E-04 -0.12066E-04 16128 0.397E-02 0.242E-02 DAV: 9 -0.674922896205E+03 0.92703E-05 -0.65049E-05 15168 0.296E-02 6 F= -.68773370E+03 E0= -.68773370E+03 d E =0.744883E-01 trial-energy change: 0.074488 1 .order 0.076666 -1.023172 1.176504 step: 0.3892(harm= 0.3880) dis= 0.01877 next Energy= -688.047128 (dE=-0.239E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675665956073E+03 -0.74305E+00 -0.46464E+01 11744 0.132E+01 0.582E+00 DAV: 2 -0.675411467683E+03 0.25449E+00 -0.17186E+00 14336 0.245E+00 0.237E+00 DAV: 3 -0.675369781478E+03 0.41686E-01 -0.18668E-01 13312 0.783E-01 0.133E+00 DAV: 4 -0.675363803438E+03 0.59780E-02 -0.34154E-02 14656 0.372E-01 0.547E-01 DAV: 5 -0.675363419459E+03 0.38398E-03 -0.53717E-03 15200 0.159E-01 0.191E-01 DAV: 6 -0.675363228894E+03 0.19056E-03 -0.17032E-03 13472 0.848E-02 0.834E-02 DAV: 7 -0.675363168963E+03 0.59931E-04 -0.31329E-04 14208 0.356E-02 0.256E-02 DAV: 8 -0.675363152850E+03 0.16113E-04 -0.39945E-05 12800 0.184E-02 0.163E-02 DAV: 9 -0.675363140828E+03 0.12022E-04 -0.12587E-05 10848 0.141E-02 0.626E-03 DAV: 10 -0.675363134511E+03 0.63174E-05 -0.86106E-06 9728 0.103E-02 7 F= -.68804643E+03 E0= -.68804643E+03 d E =-.238240E+00 curvature: -0.38 expect dE=-0.169E+00 dE for cont linesearch -0.600E-05 trial: gam= 0.34428 g(F)= 0.439E+00 g(S)= 0.285E-02 ort = 0.616E-02 (trialstep = 0.745E+00) search vector abs. value= 0.733E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675470210660E+03 -0.10707E+00 -0.36855E+01 11264 0.118E+01 0.492E+00 DAV: 2 -0.675494593165E+03 -0.24383E-01 -0.10646E+00 14336 0.194E+00 0.201E+00 DAV: 3 -0.675478261264E+03 0.16332E-01 -0.66473E-02 13824 0.546E-01 0.962E-01 DAV: 4 -0.675476647748E+03 0.16135E-02 -0.14587E-02 14848 0.249E-01 0.339E-01 DAV: 5 -0.675476545540E+03 0.10221E-03 -0.23001E-03 16544 0.121E-01 0.110E-01 DAV: 6 -0.675476546231E+03 -0.69110E-06 -0.38533E-04 14592 0.404E-02 0.595E-02 DAV: 7 -0.675476537633E+03 0.85986E-05 -0.78707E-05 13824 0.197E-02 8 F= -.68822601E+03 E0= -.68822601E+03 d E =-.179577E+00 trial-energy change: -0.179577 1 .order -0.179885 -0.330809 -0.028960 step: 0.8167(harm= 0.8167) dis= 0.02942 next Energy= -688.227702 (dE=-0.181E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675471375279E+03 0.51710E-02 -0.33879E-01 12288 0.113E+00 0.447E-01 DAV: 2 -0.675471608224E+03 -0.23295E-03 -0.10017E-02 14336 0.188E-01 0.204E-01 DAV: 3 -0.675471434176E+03 0.17405E-03 -0.66192E-04 13824 0.551E-02 0.107E-01 DAV: 4 -0.675471414466E+03 0.19709E-04 -0.15017E-04 14848 0.263E-02 0.365E-02 DAV: 5 -0.675471417252E+03 -0.27857E-05 -0.26716E-05 11552 0.142E-02 9 F= -.68822713E+03 E0= -.68822713E+03 d E =-.180701E+00 curvature: -0.67 expect dE=-0.600E+00 dE for cont linesearch -0.109E-04 trial: gam= 2.02834 g(F)= 0.778E+00 g(S)= 0.112E+00 ort =-0.344E-02 (trialstep = 0.143E+00) search vector abs. value= 0.389E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675571003712E+03 -0.99589E-01 -0.74286E+00 11264 0.522E+00 0.906E-01 DAV: 2 -0.675583815677E+03 -0.12812E-01 -0.17403E-01 13824 0.758E-01 0.398E-01 DAV: 3 -0.675582232987E+03 0.15827E-02 -0.38677E-03 14336 0.144E-01 0.237E-01 DAV: 4 -0.675581873224E+03 0.35976E-03 -0.32745E-03 13824 0.126E-01 0.856E-02 DAV: 5 -0.675581854008E+03 0.19216E-04 -0.52989E-04 13888 0.549E-02 0.429E-02 DAV: 6 -0.675581858323E+03 -0.43154E-05 -0.12408E-04 13824 0.214E-02 0.221E-02 DAV: 7 -0.675581855486E+03 0.28376E-05 -0.80944E-06 9600 0.963E-03 10 F= -.68834415E+03 E0= -.68834415E+03 d E =-.117025E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.117025 1 .order -0.117046 -0.126284 -0.107808 step: 0.5722(harm= 0.9778) dis= 0.04921 next Energy= -688.658714 (dE=-0.432E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675706098029E+03 -0.12424E+00 -0.66934E+01 11264 0.157E+01 0.277E+00 DAV: 2 -0.675822139224E+03 -0.11604E+00 -0.15936E+00 13824 0.229E+00 0.120E+00 DAV: 3 -0.675807874539E+03 0.14265E-01 -0.34694E-02 14336 0.434E-01 0.734E-01 DAV: 4 -0.675804418169E+03 0.34564E-02 -0.30960E-02 13824 0.388E-01 0.268E-01 DAV: 5 -0.675804179040E+03 0.23913E-03 -0.51826E-03 13856 0.171E-01 0.137E-01 DAV: 6 -0.675804204722E+03 -0.25682E-04 -0.12049E-03 13856 0.663E-02 0.688E-02 DAV: 7 -0.675804165660E+03 0.39062E-04 -0.96078E-05 14784 0.315E-02 0.331E-02 DAV: 8 -0.675804157429E+03 0.82307E-05 -0.48646E-05 13824 0.186E-02 11 F= -.68858385E+03 E0= -.68858385E+03 d E =-.356716E+00 curvature: -1.65 expect dE=-0.833E+00 dE for cont linesearch -0.559E-01 ZBRENT: increasing intervall opt : 1.4306 next Energy= -688.560969 (dE=-0.334E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675333766272E+03 0.47040E+00 -0.26799E+02 11264 0.313E+01 0.574E+00 DAV: 2 -0.675810638785E+03 -0.47687E+00 -0.66334E+00 13824 0.465E+00 0.244E+00 DAV: 3 -0.675753329559E+03 0.57309E-01 -0.13994E-01 14336 0.878E-01 0.156E+00 DAV: 4 -0.675738351375E+03 0.14978E-01 -0.12623E-01 13824 0.784E-01 0.583E-01 DAV: 5 -0.675737339424E+03 0.10120E-02 -0.22381E-02 13856 0.360E-01 0.289E-01 DAV: 6 -0.675737491115E+03 -0.15169E-03 -0.48905E-03 13856 0.134E-01 0.141E-01 DAV: 7 -0.675737323025E+03 0.16809E-03 -0.43546E-04 16608 0.676E-02 0.654E-02 DAV: 8 -0.675737290746E+03 0.32279E-04 -0.19704E-04 13952 0.359E-02 0.262E-02 DAV: 9 -0.675737277609E+03 0.13137E-04 -0.76300E-05 13824 0.215E-02 0.125E-02 DAV: 10 -0.675737271732E+03 0.58770E-05 -0.94955E-06 9408 0.957E-03 12 F= -.68854349E+03 E0= -.68854349E+03 d E =-.316356E+00 curvature: 0.67 expect dE= 0.159E+01 dE for cont linesearch 0.373E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9492 next Energy= -688.652357 (dE=-0.425E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675735578034E+03 0.16996E-02 -0.84426E+01 11264 0.176E+01 0.297E+00 DAV: 2 -0.675884282214E+03 -0.14870E+00 -0.19850E+00 13824 0.256E+00 0.131E+00 DAV: 3 -0.675865081473E+03 0.19201E-01 -0.47404E-02 14400 0.503E-01 0.741E-01 DAV: 4 -0.675861059663E+03 0.40218E-02 -0.31997E-02 13824 0.392E-01 0.278E-01 DAV: 5 -0.675860851668E+03 0.20800E-03 -0.50939E-03 14080 0.175E-01 0.121E-01 DAV: 6 -0.675860872324E+03 -0.20656E-04 -0.10566E-03 13824 0.622E-02 0.702E-02 DAV: 7 -0.675860819279E+03 0.53045E-04 -0.87421E-05 14848 0.296E-02 0.374E-02 DAV: 8 -0.675860799776E+03 0.19503E-04 -0.53166E-05 13696 0.210E-02 0.136E-02 DAV: 9 -0.675860796884E+03 0.28924E-05 -0.21911E-05 11936 0.118E-02 13 F= -.68865316E+03 E0= -.68865316E+03 d E =-.426026E+00 curvature: -1.24 expect dE=-0.118E+01 dE for cont linesearch -0.136E-04 trial: gam= 1.02341 g(F)= 0.911E+00 g(S)= 0.436E-01 ort = 0.655E-02 (trialstep = 0.235E+00) search vector abs. value= 0.504E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675975677639E+03 -0.11488E+00 -0.27779E+01 11264 0.101E+01 0.264E+00 DAV: 2 -0.676031935895E+03 -0.56258E-01 -0.76117E-01 14176 0.160E+00 0.168E+00 DAV: 3 -0.676024998073E+03 0.69378E-02 -0.21490E-02 14400 0.321E-01 0.102E+00 DAV: 4 -0.676023127943E+03 0.18701E-02 -0.13391E-02 13952 0.244E-01 0.278E-01 DAV: 5 -0.676022954701E+03 0.17324E-03 -0.25482E-03 14880 0.135E-01 0.901E-02 DAV: 6 -0.676022946204E+03 0.84972E-05 -0.57951E-04 13824 0.449E-02 0.524E-02 DAV: 7 -0.676022912951E+03 0.33253E-04 -0.10411E-04 14176 0.238E-02 0.193E-02 DAV: 8 -0.676022906859E+03 0.60916E-05 -0.20456E-05 11296 0.130E-02 14 F= -.68880384E+03 E0= -.68880384E+03 d E =-.150685E+00 trial-energy change: -0.150685 1 .order -0.151395 -0.225606 -0.077184 step: 0.3626(harm= 0.3569) dis= 0.03085 next Energy= -688.824726 (dE=-0.172E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676035886739E+03 -0.12974E-01 -0.82173E+00 11264 0.547E+00 0.145E+00 DAV: 2 -0.676052401055E+03 -0.16514E-01 -0.22366E-01 14176 0.871E-01 0.889E-01 DAV: 3 -0.676050294324E+03 0.21067E-02 -0.65105E-03 14464 0.178E-01 0.501E-01 DAV: 4 -0.676049793274E+03 0.50105E-03 -0.34594E-03 13984 0.123E-01 0.144E-01 DAV: 5 -0.676049752626E+03 0.40647E-04 -0.64315E-04 14816 0.691E-02 0.460E-02 DAV: 6 -0.676049747952E+03 0.46744E-05 -0.15081E-04 13856 0.231E-02 0.272E-02 DAV: 7 -0.676049737404E+03 0.10548E-04 -0.32114E-05 13408 0.130E-02 0.972E-03 DAV: 8 -0.676049735454E+03 0.19496E-05 -0.56140E-06 9312 0.707E-03 15 F= -.68882428E+03 E0= -.68882428E+03 d E =-.171129E+00 curvature: -0.93 expect dE=-0.248E+00 dE for cont linesearch -0.553E-05 trial: gam= 0.28189 g(F)= 0.252E+00 g(S)= 0.134E-01 ort =-0.546E-02 (trialstep = 0.260E+00) search vector abs. value= 0.663E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676091766845E+03 -0.42029E-01 -0.45077E+00 11328 0.405E+00 0.767E-01 DAV: 2 -0.676098203150E+03 -0.64363E-02 -0.10912E-01 14336 0.616E-01 0.367E-01 DAV: 3 -0.676097056770E+03 0.11464E-02 -0.36329E-03 14336 0.140E-01 0.200E-01 DAV: 4 -0.676096754505E+03 0.30227E-03 -0.12693E-03 13856 0.801E-02 0.681E-02 DAV: 5 -0.676096742368E+03 0.12137E-04 -0.23183E-04 14720 0.401E-02 0.308E-02 DAV: 6 -0.676096745688E+03 -0.33197E-05 -0.64748E-05 13856 0.168E-02 16 F= -.68888136E+03 E0= -.68888136E+03 d E =-.570759E-01 trial-energy change: -0.057076 1 .order -0.057150 -0.068786 -0.045514 step: 0.7695(harm= 0.7695) dis= 0.02297 next Energy= -688.925943 (dE=-0.102E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676101861172E+03 -0.51188E-02 -0.17241E+01 11264 0.793E+00 0.150E+00 DAV: 2 -0.676126497110E+03 -0.24636E-01 -0.42026E-01 14304 0.121E+00 0.720E-01 DAV: 3 -0.676122109990E+03 0.43871E-02 -0.13778E-02 14336 0.275E-01 0.391E-01 DAV: 4 -0.676120891465E+03 0.12185E-02 -0.49357E-03 13888 0.160E-01 0.132E-01 DAV: 5 -0.676120830762E+03 0.60702E-04 -0.92518E-04 14752 0.801E-02 0.625E-02 DAV: 6 -0.676120832911E+03 -0.21486E-05 -0.25553E-04 13984 0.333E-02 0.420E-02 DAV: 7 -0.676120819808E+03 0.13103E-04 -0.39657E-05 14112 0.162E-02 0.193E-02 DAV: 8 -0.676120816506E+03 0.33017E-05 -0.10644E-05 9728 0.114E-02 17 F= -.68892502E+03 E0= -.68892502E+03 d E =-.100737E+00 curvature: -0.97 expect dE=-0.380E+00 dE for cont linesearch -0.108E-04 trial: gam= 1.47590 g(F)= 0.387E+00 g(S)= 0.644E-02 ort =-0.272E-02 (trialstep = 0.131E+00) search vector abs. value= 0.183E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676152608920E+03 -0.31789E-01 -0.28652E+00 11456 0.324E+00 0.759E-01 DAV: 2 -0.676156545362E+03 -0.39364E-02 -0.68869E-02 14144 0.480E-01 0.281E-01 DAV: 3 -0.676155807867E+03 0.73749E-03 -0.22713E-03 14336 0.106E-01 0.152E-01 DAV: 4 -0.676155654521E+03 0.15335E-03 -0.73286E-04 13952 0.605E-02 0.553E-02 DAV: 5 -0.676155661447E+03 -0.69262E-05 -0.12587E-04 14848 0.260E-02 0.253E-02 DAV: 6 -0.676155664340E+03 -0.28928E-05 -0.26438E-05 12288 0.110E-02 18 F= -.68896943E+03 E0= -.68896943E+03 d E =-.444067E-01 trial-energy change: -0.044407 1 .order -0.044490 -0.051141 -0.037839 step: 0.5046(harm= 0.5046) dis= 0.03101 next Energy= -689.023333 (dE=-0.983E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676157329732E+03 -0.16683E-02 -0.23186E+01 11264 0.922E+00 0.219E+00 DAV: 2 -0.676189211683E+03 -0.31882E-01 -0.56186E-01 14176 0.137E+00 0.800E-01 DAV: 3 -0.676183281470E+03 0.59302E-02 -0.18122E-02 14336 0.303E-01 0.429E-01 DAV: 4 -0.676182005963E+03 0.12755E-02 -0.60057E-03 13888 0.174E-01 0.152E-01 DAV: 5 -0.676182029817E+03 -0.23855E-04 -0.10459E-03 14848 0.747E-02 0.740E-02 DAV: 6 -0.676182033026E+03 -0.32083E-05 -0.21400E-04 13856 0.310E-02 0.455E-02 DAV: 7 -0.676182028021E+03 0.50045E-05 -0.26567E-05 13312 0.152E-02 19 F= -.68902298E+03 E0= -.68902298E+03 d E =-.979579E-01 curvature: -1.19 expect dE=-0.173E+00 dE for cont linesearch -0.144E-06 trial: gam= 0.35535 g(F)= 0.134E+00 g(S)= 0.113E-01 ort =-0.471E-03 (trialstep = 0.206E+00) search vector abs. value= 0.376E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676203443971E+03 -0.21411E-01 -0.19695E+00 11392 0.264E+00 0.500E-01 DAV: 2 -0.676207356693E+03 -0.39127E-02 -0.46692E-02 13888 0.392E-01 0.222E-01 DAV: 3 -0.676207002951E+03 0.35374E-03 -0.10013E-03 14528 0.698E-02 0.126E-01 DAV: 4 -0.676206932632E+03 0.70319E-04 -0.62984E-04 13824 0.521E-02 0.356E-02 DAV: 5 -0.676206938017E+03 -0.53850E-05 -0.98177E-05 13888 0.230E-02 20 F= -.68904792E+03 E0= -.68904792E+03 d E =-.249435E-01 trial-energy change: -0.024944 1 .order -0.024967 -0.029952 -0.019983 step: 0.6187(harm= 0.6187) dis= 0.01570 next Energy= -689.067977 (dE=-0.450E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676213304943E+03 -0.63723E-02 -0.79028E+00 11264 0.529E+00 0.101E+00 DAV: 2 -0.676229074660E+03 -0.15770E-01 -0.18739E-01 14048 0.785E-01 0.443E-01 DAV: 3 -0.676227690701E+03 0.13840E-02 -0.40045E-03 14592 0.140E-01 0.250E-01 DAV: 4 -0.676227427346E+03 0.26335E-03 -0.24931E-03 13824 0.103E-01 0.712E-02 DAV: 5 -0.676227450661E+03 -0.23315E-04 -0.38108E-04 13952 0.454E-02 0.377E-02 DAV: 6 -0.676227454950E+03 -0.42888E-05 -0.74520E-05 13888 0.174E-02 21 F= -.68906842E+03 E0= -.68906842E+03 d E =-.454439E-01 curvature: -0.80 expect dE=-0.120E+00 dE for cont linesearch -0.946E-05 trial: gam= 1.00744 g(F)= 0.147E+00 g(S)= 0.374E-02 ort = 0.211E-02 (trialstep = 0.202E+00) search vector abs. value= 0.537E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676250822103E+03 -0.23371E-01 -0.23385E+00 11264 0.291E+00 0.514E-01 DAV: 2 -0.676255030566E+03 -0.42085E-02 -0.53219E-02 13824 0.428E-01 0.206E-01 DAV: 3 -0.676254704262E+03 0.32630E-03 -0.12059E-03 14336 0.738E-02 0.116E-01 DAV: 4 -0.676254626732E+03 0.77530E-04 -0.62227E-04 14080 0.537E-02 0.380E-02 DAV: 5 -0.676254627639E+03 -0.90738E-06 -0.93798E-05 13952 0.236E-02 22 F= -.68909643E+03 E0= -.68909643E+03 d E =-.280088E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.028009 1 .order -0.027949 -0.030848 -0.025050 step: 0.8095(harm= 1.0768) dis= 0.02508 next Energy= -689.141326 (dE=-0.729E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676266786180E+03 -0.12159E-01 -0.20989E+01 11264 0.872E+00 0.153E+00 DAV: 2 -0.676304354541E+03 -0.37568E-01 -0.47434E-01 13824 0.128E+00 0.627E-01 DAV: 3 -0.676301334072E+03 0.30205E-02 -0.10820E-02 14400 0.221E-01 0.355E-01 DAV: 4 -0.676300636249E+03 0.69782E-03 -0.57128E-03 13952 0.163E-01 0.116E-01 DAV: 5 -0.676300659557E+03 -0.23308E-04 -0.85670E-04 14080 0.719E-02 0.599E-02 DAV: 6 -0.676300667416E+03 -0.78591E-05 -0.22153E-04 13792 0.292E-02 0.395E-02 DAV: 7 -0.676300656890E+03 0.10526E-04 -0.19643E-05 10240 0.127E-02 0.225E-02 DAV: 8 -0.676300652519E+03 0.43714E-05 -0.15210E-05 9792 0.103E-02 23 F= -.68914471E+03 E0= -.68914471E+03 d E =-.762895E-01 curvature: -1.72 expect dE=-0.286E+00 dE for cont linesearch -0.397E-02 ZBRENT: extrapolating opt : 1.0508 next Energy= -689.148959 (dE=-0.805E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676298765473E+03 0.18914E-02 -0.33097E+00 11328 0.346E+00 0.608E-01 DAV: 2 -0.676304666331E+03 -0.59009E-02 -0.74956E-02 13824 0.509E-01 0.249E-01 DAV: 3 -0.676304178921E+03 0.48741E-03 -0.17143E-03 14368 0.884E-02 0.140E-01 DAV: 4 -0.676304062719E+03 0.11620E-03 -0.93648E-04 13984 0.657E-02 0.452E-02 DAV: 5 -0.676304063487E+03 -0.76816E-06 -0.13933E-04 14080 0.289E-02 0.241E-02 DAV: 6 -0.676304063427E+03 0.59605E-07 -0.36769E-05 13120 0.120E-02 24 F= -.68914890E+03 E0= -.68914890E+03 d E =-.804778E-01 curvature: -1.84 expect dE=-0.501E+00 dE for cont linesearch -0.272E-05 trial: gam= 1.86173 g(F)= 0.270E+00 g(S)= 0.278E-02 ort =-0.891E-03 (trialstep = 0.938E-01) search vector abs. value= 0.213E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676322711147E+03 -0.18648E-01 -0.20157E+00 11392 0.268E+00 0.455E-01 DAV: 2 -0.676326503021E+03 -0.37919E-02 -0.45788E-02 13824 0.392E-01 0.188E-01 DAV: 3 -0.676326199797E+03 0.30322E-03 -0.87250E-04 14368 0.648E-02 0.108E-01 DAV: 4 -0.676326126150E+03 0.73647E-04 -0.62699E-04 13984 0.551E-02 0.311E-02 DAV: 5 -0.676326127362E+03 -0.12118E-05 -0.10281E-04 13888 0.237E-02 0.178E-02 DAV: 6 -0.676326126486E+03 0.87655E-06 -0.24688E-05 12480 0.978E-03 25 F= -.68917229E+03 E0= -.68917229E+03 d E =-.233928E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.023393 1 .order -0.023338 -0.025389 -0.021287 step: 0.3751(harm= 0.5804) dis= 0.02255 next Energy= -689.215216 (dE=-0.663E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676337279821E+03 -0.11152E-01 -0.18112E+01 11264 0.804E+00 0.135E+00 DAV: 2 -0.676371048100E+03 -0.33768E-01 -0.40772E-01 13824 0.117E+00 0.564E-01 DAV: 3 -0.676368259226E+03 0.27889E-02 -0.77747E-03 14336 0.194E-01 0.328E-01 DAV: 4 -0.676367571611E+03 0.68762E-03 -0.56494E-03 13984 0.166E-01 0.931E-02 DAV: 5 -0.676367591644E+03 -0.20034E-04 -0.94695E-04 13856 0.723E-02 0.534E-02 DAV: 6 -0.676367588288E+03 0.33563E-05 -0.22454E-04 13952 0.295E-02 0.294E-02 DAV: 7 -0.676367577146E+03 0.11141E-04 -0.24249E-05 13568 0.142E-02 0.161E-02 DAV: 8 -0.676367571698E+03 0.54487E-05 -0.11102E-05 9760 0.109E-02 26 F= -.68921748E+03 E0= -.68921748E+03 d E =-.685830E-01 curvature: -1.88 expect dE=-0.197E+00 dE for cont linesearch -0.778E-02 ZBRENT: increasing intervall opt : 0.9378 next Energy= -689.195534 (dE=-0.466E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676217981765E+03 0.14960E+00 -0.72237E+01 11264 0.161E+01 0.266E+00 DAV: 2 -0.676352337663E+03 -0.13436E+00 -0.16142E+00 13824 0.233E+00 0.113E+00 DAV: 3 -0.676341023509E+03 0.11314E-01 -0.30925E-02 14368 0.386E-01 0.655E-01 DAV: 4 -0.676338191859E+03 0.28317E-02 -0.22235E-02 13888 0.330E-01 0.188E-01 DAV: 5 -0.676338283167E+03 -0.91308E-04 -0.37302E-03 13824 0.145E-01 0.105E-01 DAV: 6 -0.676338282456E+03 0.71031E-06 -0.87165E-04 13920 0.581E-02 0.585E-02 DAV: 7 -0.676338239780E+03 0.42676E-04 -0.98318E-05 14304 0.282E-02 0.324E-02 DAV: 8 -0.676338221428E+03 0.18353E-04 -0.48318E-05 13952 0.210E-02 0.109E-02 DAV: 9 -0.676338218189E+03 0.32387E-05 -0.19688E-05 11136 0.125E-02 27 F= -.68919450E+03 E0= -.68919450E+03 d E =-.456006E-01 curvature: 5.29 expect dE= 0.282E+01 dE for cont linesearch 0.773E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5707 next Energy= -689.226675 (dE=-0.778E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676322192518E+03 0.16029E-01 -0.30701E+01 11264 0.105E+01 0.178E+00 DAV: 2 -0.676380301697E+03 -0.58109E-01 -0.71044E-01 13824 0.154E+00 0.735E-01 DAV: 3 -0.676375464019E+03 0.48377E-02 -0.13583E-02 14336 0.258E-01 0.425E-01 DAV: 4 -0.676374387678E+03 0.10763E-02 -0.10129E-02 13888 0.221E-01 0.130E-01 DAV: 5 -0.676374426863E+03 -0.39185E-04 -0.16499E-03 13856 0.957E-02 0.710E-02 DAV: 6 -0.676374438234E+03 -0.11371E-04 -0.40019E-04 13888 0.390E-02 0.378E-02 DAV: 7 -0.676374424590E+03 0.13644E-04 -0.40497E-05 14272 0.185E-02 0.202E-02 DAV: 8 -0.676374420248E+03 0.43427E-05 -0.18282E-05 10624 0.132E-02 28 F= -.68922671E+03 E0= -.68922671E+03 d E =-.778053E-01 curvature: -0.63 expect dE=-0.101E+00 dE for cont linesearch -0.734E-09 trial: gam= 0.56238 g(F)= 0.160E+00 g(S)= 0.114E-02 ort = 0.499E-04 (trialstep = 0.189E+00) search vector abs. value= 0.834E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676392538720E+03 -0.18114E-01 -0.28384E+00 11328 0.317E+00 0.579E-01 DAV: 2 -0.676397626722E+03 -0.50880E-02 -0.66255E-02 14240 0.481E-01 0.278E-01 DAV: 3 -0.676397082962E+03 0.54376E-03 -0.18981E-03 14720 0.955E-02 0.153E-01 DAV: 4 -0.676396976919E+03 0.10604E-03 -0.99832E-04 13824 0.675E-02 0.550E-02 DAV: 5 -0.676396970739E+03 0.61793E-05 -0.16075E-04 14944 0.361E-02 0.216E-02 DAV: 6 -0.676396971355E+03 -0.61571E-06 -0.42660E-05 13664 0.133E-02 29 F= -.68925248E+03 E0= -.68925248E+03 d E =-.257696E-01 trial-energy change: -0.025770 1 .order -0.025777 -0.030403 -0.021151 step: 0.6216(harm= 0.6216) dis= 0.02208 next Energy= -689.276657 (dE=-0.500E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676390951337E+03 0.60194E-02 -0.14815E+01 11264 0.725E+00 0.132E+00 DAV: 2 -0.676417371490E+03 -0.26420E-01 -0.34399E-01 14272 0.110E+00 0.636E-01 DAV: 3 -0.676414533454E+03 0.28380E-02 -0.97905E-03 14720 0.218E-01 0.347E-01 DAV: 4 -0.676413987916E+03 0.54554E-03 -0.51126E-03 13824 0.153E-01 0.124E-01 DAV: 5 -0.676413960707E+03 0.27210E-04 -0.82932E-04 14784 0.818E-02 0.491E-02 DAV: 6 -0.676413963406E+03 -0.26993E-05 -0.21973E-04 13856 0.300E-02 0.385E-02 DAV: 7 -0.676413944786E+03 0.18620E-04 -0.24937E-05 12768 0.159E-02 0.180E-02 DAV: 8 -0.676413938022E+03 0.67637E-05 -0.14170E-05 10432 0.142E-02 30 F= -.68927669E+03 E0= -.68927669E+03 d E =-.499822E-01 curvature: -1.61 expect dE=-0.268E+00 dE for cont linesearch -0.241E-06 trial: gam= 1.02869 g(F)= 0.164E+00 g(S)= 0.250E-02 ort = 0.353E-03 (trialstep = 0.219E+00) search vector abs. value= 0.105E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676427882839E+03 -0.13938E-01 -0.45271E+00 11328 0.410E+00 0.972E-01 DAV: 2 -0.676435342409E+03 -0.74596E-02 -0.10607E-01 14240 0.609E-01 0.339E-01 DAV: 3 -0.676434448223E+03 0.89419E-03 -0.35016E-03 14400 0.123E-01 0.186E-01 DAV: 4 -0.676434324995E+03 0.12323E-03 -0.17353E-03 14080 0.883E-02 0.742E-02 DAV: 5 -0.676434319478E+03 0.55168E-05 -0.23291E-04 14976 0.416E-02 0.333E-02 DAV: 6 -0.676434328416E+03 -0.89376E-05 -0.80464E-05 13792 0.177E-02 31 F= -.68930553E+03 E0= -.68930553E+03 d E =-.288413E-01 trial-energy change: -0.028841 1 .order -0.028742 -0.036530 -0.020953 step: 0.4903(harm= 0.5136) dis= 0.02067 next Energy= -689.318697 (dE=-0.420E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676428047780E+03 0.62717E-02 -0.69414E+00 11264 0.508E+00 0.122E+00 DAV: 2 -0.676439569296E+03 -0.11522E-01 -0.16278E-01 14240 0.753E-01 0.418E-01 DAV: 3 -0.676438209049E+03 0.13602E-02 -0.53162E-03 14400 0.152E-01 0.229E-01 DAV: 4 -0.676438018398E+03 0.19065E-03 -0.26078E-03 14144 0.109E-01 0.919E-02 DAV: 5 -0.676438009103E+03 0.92955E-05 -0.35920E-04 15008 0.518E-02 0.413E-02 DAV: 6 -0.676438020817E+03 -0.11714E-04 -0.12021E-04 13856 0.218E-02 0.278E-02 DAV: 7 -0.676438017914E+03 0.29027E-05 -0.74246E-06 9664 0.825E-03 32 F= -.68931965E+03 E0= -.68931965E+03 d E =-.429633E-01 curvature: -1.61 expect dE=-0.100E+00 dE for cont linesearch -0.839E-04 trial: gam= 0.32068 g(F)= 0.565E-01 g(S)= 0.590E-02 ort = 0.741E-02 (trialstep = 0.273E+00) search vector abs. value= 0.175E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676442555847E+03 -0.45350E-02 -0.13130E+00 11328 0.213E+00 0.498E-01 DAV: 2 -0.676444311745E+03 -0.17559E-02 -0.32346E-02 14016 0.331E-01 0.231E-01 DAV: 3 -0.676443870974E+03 0.44077E-03 -0.11864E-03 14784 0.804E-02 0.113E-01 DAV: 4 -0.676443799947E+03 0.71027E-04 -0.44756E-04 13856 0.448E-02 0.379E-02 DAV: 5 -0.676443803266E+03 -0.33190E-05 -0.76680E-05 14368 0.216E-02 33 F= -.68933333E+03 E0= -.68933333E+03 d E =-.136795E-01 trial-energy change: -0.013680 1 .order -0.013694 -0.017704 -0.009684 step: 0.6032(harm= 0.6032) dis= 0.00799 next Energy= -689.339191 (dE=-0.195E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676438197776E+03 0.56022E-02 -0.19126E+00 11328 0.257E+00 0.606E-01 DAV: 2 -0.676440784063E+03 -0.25863E-02 -0.47258E-02 14016 0.399E-01 0.279E-01 DAV: 3 -0.676440145893E+03 0.63817E-03 -0.17127E-03 14784 0.973E-02 0.137E-01 DAV: 4 -0.676440042176E+03 0.10372E-03 -0.64464E-04 13824 0.541E-02 0.458E-02 DAV: 5 -0.676440046021E+03 -0.38447E-05 -0.11443E-04 14592 0.264E-02 0.210E-02 DAV: 6 -0.676440048146E+03 -0.21249E-05 -0.16952E-05 10944 0.898E-03 34 F= -.68933911E+03 E0= -.68933911E+03 d E =-.194542E-01 curvature: -0.82 expect dE=-0.599E-01 dE for cont linesearch -0.430E-06 trial: gam= 1.23347 g(F)= 0.710E-01 g(S)= 0.246E-02 ort =-0.304E-03 (trialstep = 0.175E+00) search vector abs. value= 0.339E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676444575184E+03 -0.45292E-02 -0.82429E-01 11520 0.172E+00 0.343E-01 DAV: 2 -0.676445428087E+03 -0.85290E-03 -0.18157E-02 13920 0.248E-01 0.152E-01 DAV: 3 -0.676445181743E+03 0.24634E-03 -0.65004E-04 14368 0.568E-02 0.809E-02 DAV: 4 -0.676445132820E+03 0.48923E-04 -0.22062E-04 14112 0.314E-02 0.273E-02 DAV: 5 -0.676445136245E+03 -0.34246E-05 -0.36723E-05 13600 0.139E-02 35 F= -.68935076E+03 E0= -.68935076E+03 d E =-.116537E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011654 1 .order -0.011678 -0.012801 -0.010555 step: 0.7007(harm= 0.9984) dis= 0.01569 next Energy= -689.375588 (dE=-0.365E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676441993746E+03 0.31391E-02 -0.74086E+00 11264 0.516E+00 0.103E+00 DAV: 2 -0.676449500562E+03 -0.75068E-02 -0.16331E-01 13920 0.745E-01 0.457E-01 DAV: 3 -0.676447293517E+03 0.22070E-02 -0.57483E-03 14400 0.169E-01 0.244E-01 DAV: 4 -0.676446828534E+03 0.46498E-03 -0.20237E-03 14048 0.953E-02 0.821E-02 DAV: 5 -0.676446838276E+03 -0.97422E-05 -0.34472E-04 14976 0.416E-02 0.483E-02 DAV: 6 -0.676446845964E+03 -0.76876E-05 -0.57228E-05 13920 0.156E-02 36 F= -.68937218E+03 E0= -.68937218E+03 d E =-.330774E-01 curvature: -2.01 expect dE=-0.130E+00 dE for cont linesearch -0.277E-02 ZBRENT: increasing intervall opt : 1.7518 next Energy= -689.354220 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676370547748E+03 0.76291E-01 -0.29584E+01 11264 0.103E+01 0.206E+00 DAV: 2 -0.676399677973E+03 -0.29130E-01 -0.65436E-01 13952 0.149E+00 0.913E-01 DAV: 3 -0.676390889208E+03 0.87888E-02 -0.22623E-02 14400 0.337E-01 0.490E-01 DAV: 4 -0.676388959704E+03 0.19295E-02 -0.81045E-03 14048 0.192E-01 0.164E-01 DAV: 5 -0.676388980876E+03 -0.21172E-04 -0.14152E-03 14944 0.830E-02 0.985E-02 DAV: 6 -0.676388995806E+03 -0.14930E-04 -0.21613E-04 15040 0.303E-02 0.524E-02 DAV: 7 -0.676388999279E+03 -0.34725E-05 -0.43768E-05 13696 0.165E-02 37 F= -.68935381E+03 E0= -.68935381E+03 d E =-.147050E-01 curvature: 13.08 expect dE= 0.479E+01 dE for cont linesearch 0.122E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9925 next Energy= -689.375333 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676428891218E+03 -0.39895E-01 -0.15411E+01 11264 0.744E+00 0.147E+00 DAV: 2 -0.676444756374E+03 -0.15865E-01 -0.33585E-01 13952 0.107E+00 0.663E-01 DAV: 3 -0.676439970419E+03 0.47860E-02 -0.12870E-02 14400 0.250E-01 0.342E-01 DAV: 4 -0.676439032045E+03 0.93837E-03 -0.38873E-03 14176 0.131E-01 0.119E-01 DAV: 5 -0.676439006748E+03 0.25297E-04 -0.67332E-04 14880 0.580E-02 0.655E-02 DAV: 6 -0.676438999691E+03 0.70570E-05 -0.10338E-04 14464 0.211E-02 0.352E-02 DAV: 7 -0.676438988600E+03 0.11091E-04 -0.18791E-05 10016 0.107E-02 0.120E-02 DAV: 8 -0.676438985389E+03 0.32103E-05 -0.64821E-06 9536 0.657E-03 38 F= -.68937527E+03 E0= -.68937527E+03 d E =-.361667E-01 curvature: -0.34 expect dE=-0.376E-01 dE for cont linesearch -0.647E-08 trial: gam= 1.40755 g(F)= 0.108E+00 g(S)= 0.327E-02 ort =-0.805E-04 (trialstep = 0.147E+00) search vector abs. value= 0.783E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676445866576E+03 -0.68780E-02 -0.13522E+00 11328 0.216E+00 0.490E-01 DAV: 2 -0.676448010600E+03 -0.21440E-02 -0.31977E-02 13920 0.326E-01 0.223E-01 DAV: 3 -0.676447613093E+03 0.39751E-03 -0.11471E-03 14656 0.786E-02 0.117E-01 DAV: 4 -0.676447534530E+03 0.78563E-04 -0.38543E-04 13920 0.417E-02 0.359E-02 DAV: 5 -0.676447537313E+03 -0.27832E-05 -0.57707E-05 14112 0.184E-02 39 F= -.68938901E+03 E0= -.68938901E+03 d E =-.137336E-01 trial-energy change: -0.013734 1 .order -0.013738 -0.016263 -0.011212 step: 0.4725(harm= 0.4725) dis= 0.01484 next Energy= -689.401454 (dE=-0.262E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676440223477E+03 0.73111E-02 -0.66577E+00 11264 0.480E+00 0.109E+00 DAV: 2 -0.676450826068E+03 -0.10603E-01 -0.15794E-01 13952 0.724E-01 0.496E-01 DAV: 3 -0.676448887287E+03 0.19388E-02 -0.55906E-03 14624 0.174E-01 0.260E-01 DAV: 4 -0.676448505895E+03 0.38139E-03 -0.19205E-03 13856 0.929E-02 0.790E-02 DAV: 5 -0.676448515545E+03 -0.96498E-05 -0.28572E-04 14720 0.408E-02 0.354E-02 DAV: 6 -0.676448519486E+03 -0.39409E-05 -0.66266E-05 13856 0.174E-02 40 F= -.68940153E+03 E0= -.68940153E+03 d E =-.262533E-01 curvature: -1.67 expect dE=-0.104E+00 dE for cont linesearch -0.495E-06 trial: gam= 0.54916 g(F)= 0.584E-01 g(S)= 0.390E-02 ort = 0.482E-03 (trialstep = 0.212E+00) search vector abs. value= 0.299E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676460506234E+03 -0.11991E-01 -0.11108E+00 11328 0.198E+00 0.429E-01 DAV: 2 -0.676462421117E+03 -0.19149E-02 -0.26565E-02 13824 0.294E-01 0.187E-01 DAV: 3 -0.676462178583E+03 0.24253E-03 -0.55302E-04 14528 0.542E-02 0.103E-01 DAV: 4 -0.676462135615E+03 0.42967E-04 -0.38039E-04 13856 0.424E-02 0.260E-02 DAV: 5 -0.676462135874E+03 -0.25903E-06 -0.60020E-05 13856 0.169E-02 41 F= -.68941349E+03 E0= -.68941349E+03 d E =-.119638E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011964 1 .order -0.011960 -0.013259 -0.010661 step: 0.8476(harm= 1.0813) dis= 0.02427 next Energy= -689.435356 (dE=-0.338E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676472959917E+03 -0.10824E-01 -0.99819E+00 11264 0.594E+00 0.129E+00 DAV: 2 -0.676489937745E+03 -0.16978E-01 -0.23612E-01 13856 0.880E-01 0.565E-01 DAV: 3 -0.676487693081E+03 0.22447E-02 -0.50081E-03 14560 0.163E-01 0.309E-01 DAV: 4 -0.676487304428E+03 0.38865E-03 -0.33967E-03 13824 0.127E-01 0.766E-02 DAV: 5 -0.676487318165E+03 -0.13737E-04 -0.54561E-04 14048 0.516E-02 0.473E-02 DAV: 6 -0.676487309598E+03 0.85664E-05 -0.92628E-05 13888 0.197E-02 42 F= -.68943380E+03 E0= -.68943380E+03 d E =-.322705E-01 curvature: -2.40 expect dE=-0.266E+00 dE for cont linesearch -0.148E-02 trial: gam= 1.56679 g(F)= 0.108E+00 g(S)= 0.275E-02 ort = 0.136E-01 (trialstep = 0.114E+00) search vector abs. value= 0.887E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676504379282E+03 -0.17061E-01 -0.76481E-01 11520 0.164E+00 0.320E-01 DAV: 2 -0.676505315566E+03 -0.93628E-03 -0.19071E-02 13920 0.250E-01 0.142E-01 DAV: 3 -0.676505171581E+03 0.14399E-03 -0.49728E-04 14336 0.480E-02 0.769E-02 DAV: 4 -0.676505143876E+03 0.27705E-04 -0.23168E-04 14880 0.316E-02 0.269E-02 DAV: 5 -0.676505140415E+03 0.34612E-05 -0.27496E-05 13056 0.133E-02 43 F= -.68944799E+03 E0= -.68944799E+03 d E =-.141927E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.014193 1 .order -0.014149 -0.015109 -0.013190 step: 0.4568(harm= 0.8992) dis= 0.02369 next Energy= -689.477727 (dE=-0.439E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676540033897E+03 -0.34890E-01 -0.68623E+00 11264 0.490E+00 0.955E-01 DAV: 2 -0.676548286493E+03 -0.82526E-02 -0.16950E-01 13920 0.747E-01 0.429E-01 DAV: 3 -0.676546918324E+03 0.13682E-02 -0.44836E-03 14336 0.145E-01 0.231E-01 DAV: 4 -0.676546683319E+03 0.23500E-03 -0.20687E-03 14880 0.939E-02 0.804E-02 DAV: 5 -0.676546680621E+03 0.26977E-05 -0.25878E-04 14816 0.401E-02 0.374E-02 DAV: 6 -0.676546678857E+03 0.17642E-05 -0.65481E-05 14144 0.160E-02 44 F= -.68947871E+03 E0= -.68947871E+03 d E =-.449109E-01 curvature: -2.06 expect dE=-0.577E-01 dE for cont linesearch -0.918E-02 ZBRENT: increasing intervall opt : 1.1421 next Energy= -689.485786 (dE=-0.520E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676548812958E+03 -0.21323E-02 -0.27396E+01 11264 0.980E+00 0.189E+00 DAV: 2 -0.676581748131E+03 -0.32935E-01 -0.66938E-01 13920 0.149E+00 0.858E-01 DAV: 3 -0.676576175299E+03 0.55728E-02 -0.18442E-02 14336 0.293E-01 0.457E-01 DAV: 4 -0.676575269902E+03 0.90540E-03 -0.78750E-03 14880 0.183E-01 0.160E-01 DAV: 5 -0.676575290391E+03 -0.20489E-04 -0.10031E-03 15328 0.790E-02 0.731E-02 DAV: 6 -0.676575297035E+03 -0.66446E-05 -0.23659E-04 13728 0.310E-02 0.379E-02 DAV: 7 -0.676575285802E+03 0.11234E-04 -0.34119E-05 12928 0.148E-02 0.170E-02 DAV: 8 -0.676575281993E+03 0.38083E-05 -0.86093E-06 9728 0.909E-03 45 F= -.68948603E+03 E0= -.68948603E+03 d E =-.522359E-01 curvature: -1.59 expect dE=-0.407E+00 dE for cont linesearch -0.329E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8643 next Energy= -689.491988 (dE=-0.582E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676568168404E+03 0.71174E-02 -0.44960E+00 11264 0.397E+00 0.789E-01 DAV: 2 -0.676573534071E+03 -0.53657E-02 -0.11314E-01 13920 0.609E-01 0.347E-01 DAV: 3 -0.676572643075E+03 0.89100E-03 -0.28872E-03 14336 0.117E-01 0.189E-01 DAV: 4 -0.676572501483E+03 0.14159E-03 -0.14825E-03 14880 0.791E-02 0.656E-02 DAV: 5 -0.676572517403E+03 -0.15920E-04 -0.17694E-04 14336 0.330E-02 0.320E-02 DAV: 6 -0.676572528325E+03 -0.10923E-04 -0.48915E-05 14176 0.137E-02 0.168E-02 DAV: 7 -0.676572530992E+03 -0.26668E-05 -0.50158E-06 8576 0.610E-03 46 F= -.68949186E+03 E0= -.68949186E+03 d E =-.580612E-01 curvature: -2.87 expect dE=-0.322E+00 dE for cont linesearch -0.123E-05 trial: gam= 1.51272 g(F)= 0.112E+00 g(S)= 0.458E-03 ort = 0.617E-03 (trialstep = 0.109E+00) search vector abs. value= 0.214E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676586793333E+03 -0.14265E-01 -0.17607E+00 11264 0.247E+00 0.468E-01 DAV: 2 -0.676589198676E+03 -0.24053E-02 -0.42081E-02 13696 0.367E-01 0.220E-01 DAV: 3 -0.676588860181E+03 0.33850E-03 -0.99154E-04 14464 0.714E-02 0.128E-01 DAV: 4 -0.676588815514E+03 0.44667E-04 -0.62621E-04 13728 0.523E-02 0.410E-02 DAV: 5 -0.676588812251E+03 0.32626E-05 -0.90622E-05 14624 0.225E-02 47 F= -.68950301E+03 E0= -.68950301E+03 d E =-.111492E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011149 1 .order -0.011149 -0.012358 -0.009940 step: 0.4373(harm= 0.5589) dis= 0.03783 next Energy= -689.523444 (dE=-0.316E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676604531839E+03 -0.15716E-01 -0.15822E+01 11264 0.741E+00 0.139E+00 DAV: 2 -0.676626330785E+03 -0.21799E-01 -0.37517E-01 13728 0.110E+00 0.659E-01 DAV: 3 -0.676623278080E+03 0.30527E-02 -0.90282E-03 14432 0.215E-01 0.382E-01 DAV: 4 -0.676622931093E+03 0.34699E-03 -0.54253E-03 13632 0.154E-01 0.124E-01 DAV: 5 -0.676622946094E+03 -0.15001E-04 -0.78709E-04 14752 0.665E-02 0.562E-02 DAV: 6 -0.676622951340E+03 -0.52463E-05 -0.14722E-04 13632 0.233E-02 0.289E-02 DAV: 7 -0.676622944335E+03 0.70051E-05 -0.21615E-05 11808 0.121E-02 48 F= -.68952191E+03 E0= -.68952191E+03 d E =-.300500E-01 curvature: -4.91 expect dE=-0.344E+00 dE for cont linesearch -0.135E-02 ZBRENT: extrapolating opt : 0.5566 next Energy= -689.523354 (dE=-0.315E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676627446842E+03 -0.44955E-02 -0.20893E+00 11264 0.269E+00 0.509E-01 DAV: 2 -0.676630334938E+03 -0.28881E-02 -0.49965E-02 13760 0.401E-01 0.239E-01 DAV: 3 -0.676629933736E+03 0.40120E-03 -0.11755E-03 14400 0.777E-02 0.139E-01 DAV: 4 -0.676629882561E+03 0.51176E-04 -0.74582E-04 13728 0.570E-02 0.449E-02 DAV: 5 -0.676629879257E+03 0.33037E-05 -0.10855E-04 14720 0.247E-02 0.208E-02 DAV: 6 -0.676629877487E+03 0.17702E-05 -0.19500E-05 10656 0.878E-03 49 F= -.68952335E+03 E0= -.68952335E+03 d E =-.314944E-01 curvature: -5.27 expect dE=-0.465E+00 dE for cont linesearch -0.233E-05 trial: gam= 0.48733 g(F)= 0.797E-01 g(S)= 0.841E-02 ort =-0.974E-03 (trialstep = 0.199E+00) search vector abs. value= 0.596E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676637713770E+03 -0.78345E-02 -0.19134E+00 11328 0.255E+00 0.452E-01 DAV: 2 -0.676641525412E+03 -0.38116E-02 -0.46024E-02 13856 0.381E-01 0.223E-01 DAV: 3 -0.676641196402E+03 0.32901E-03 -0.10726E-03 14528 0.731E-02 0.128E-01 DAV: 4 -0.676641148632E+03 0.47770E-04 -0.61030E-04 13792 0.533E-02 0.398E-02 DAV: 5 -0.676641156153E+03 -0.75209E-05 -0.95549E-05 13824 0.233E-02 50 F= -.68953813E+03 E0= -.68953813E+03 d E =-.147776E-01 trial-energy change: -0.014778 1 .order -0.014780 -0.017414 -0.012146 step: 0.6571(harm= 0.6571) dis= 0.02889 next Energy= -689.552134 (dE=-0.288E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676628679516E+03 0.12469E-01 -0.10159E+01 11264 0.587E+00 0.105E+00 DAV: 2 -0.676648913937E+03 -0.20234E-01 -0.24414E-01 13856 0.878E-01 0.512E-01 DAV: 3 -0.676647173018E+03 0.17409E-02 -0.56914E-03 14528 0.169E-01 0.293E-01 DAV: 4 -0.676646932831E+03 0.24019E-03 -0.32299E-03 13760 0.123E-01 0.910E-02 DAV: 5 -0.676646970969E+03 -0.38137E-04 -0.50973E-04 13952 0.539E-02 0.382E-02 DAV: 6 -0.676646979165E+03 -0.81965E-05 -0.92465E-05 13824 0.184E-02 51 F= -.68955208E+03 E0= -.68955208E+03 d E =-.287307E-01 curvature: -2.24 expect dE=-0.253E+00 dE for cont linesearch -0.648E-06 trial: gam= 1.28898 g(F)= 0.107E+00 g(S)= 0.658E-02 ort =-0.416E-03 (trialstep = 0.157E+00) search vector abs. value= 0.110E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676651733973E+03 -0.47630E-02 -0.19379E+00 11392 0.257E+00 0.492E-01 DAV: 2 -0.676655206876E+03 -0.34729E-02 -0.47254E-02 13632 0.388E-01 0.225E-01 DAV: 3 -0.676654864951E+03 0.34193E-03 -0.12065E-03 14560 0.769E-02 0.127E-01 DAV: 4 -0.676654822294E+03 0.42657E-04 -0.62832E-04 13408 0.555E-02 0.457E-02 DAV: 5 -0.676654830195E+03 -0.79011E-05 -0.98943E-05 14592 0.250E-02 52 F= -.68956810E+03 E0= -.68956810E+03 d E =-.160134E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.016013 1 .order -0.016048 -0.017679 -0.014418 step: 0.6282(harm= 0.8514) dis= 0.03381 next Energy= -689.600001 (dE=-0.479E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676630604974E+03 0.24217E-01 -0.17392E+01 11264 0.769E+00 0.148E+00 DAV: 2 -0.676661397727E+03 -0.30793E-01 -0.42404E-01 13568 0.116E+00 0.673E-01 DAV: 3 -0.676658365741E+03 0.30320E-02 -0.10719E-02 14624 0.230E-01 0.380E-01 DAV: 4 -0.676657952846E+03 0.41289E-03 -0.57820E-03 13344 0.168E-01 0.135E-01 DAV: 5 -0.676657991703E+03 -0.38857E-04 -0.89752E-04 14848 0.748E-02 0.615E-02 DAV: 6 -0.676658016662E+03 -0.24959E-04 -0.21200E-04 13504 0.281E-02 0.336E-02 DAV: 7 -0.676658015661E+03 0.10012E-05 -0.20714E-05 10656 0.130E-02 53 F= -.68959584E+03 E0= -.68959584E+03 d E =-.437599E-01 curvature: -3.74 expect dE=-0.338E+00 dE for cont linesearch -0.236E-02 ZBRENT: extrapolating opt : 0.8184 next Energy= -689.598354 (dE=-0.463E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676646191405E+03 0.11825E-01 -0.28352E+00 11328 0.311E+00 0.594E-01 DAV: 2 -0.676651191137E+03 -0.49997E-02 -0.68846E-02 13568 0.470E-01 0.273E-01 DAV: 3 -0.676650683916E+03 0.50722E-03 -0.18048E-03 14624 0.938E-02 0.155E-01 DAV: 4 -0.676650612352E+03 0.71564E-04 -0.93257E-04 13344 0.680E-02 0.559E-02 DAV: 5 -0.676650622058E+03 -0.97055E-05 -0.14850E-04 14976 0.305E-02 0.247E-02 DAV: 6 -0.676650627851E+03 -0.57936E-05 -0.33804E-05 13600 0.112E-02 54 F= -.68959839E+03 E0= -.68959839E+03 d E =-.463099E-01 curvature: -3.97 expect dE=-0.570E+00 dE for cont linesearch -0.167E-10 trial: gam= 1.26806 g(F)= 0.143E+00 g(S)= 0.718E-03 ort =-0.215E-05 (trialstep = 0.166E+00) search vector abs. value= 0.192E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656300162E+03 -0.56781E-02 -0.35350E+00 11296 0.347E+00 0.593E-01 DAV: 2 -0.676662431074E+03 -0.61309E-02 -0.83497E-02 13600 0.514E-01 0.331E-01 DAV: 3 -0.676661800825E+03 0.63025E-03 -0.19347E-03 14624 0.976E-02 0.203E-01 DAV: 4 -0.676661687220E+03 0.11360E-03 -0.14181E-03 13312 0.818E-02 0.620E-02 DAV: 5 -0.676661701575E+03 -0.14355E-04 -0.20768E-04 13920 0.332E-02 0.327E-02 DAV: 6 -0.676661706924E+03 -0.53490E-05 -0.60154E-05 13408 0.152E-02 55 F= -.68961903E+03 E0= -.68961903E+03 d E =-.206369E-01 trial-energy change: -0.020637 1 .order -0.020549 -0.023867 -0.017231 step: 0.5137(harm= 0.5987) dis= 0.03676 next Energy= -689.637794 (dE=-0.394E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676639681047E+03 0.22021E-01 -0.15364E+01 11264 0.724E+00 0.123E+00 DAV: 2 -0.676666302986E+03 -0.26622E-01 -0.36536E-01 13536 0.107E+00 0.689E-01 DAV: 3 -0.676663600407E+03 0.27026E-02 -0.85006E-03 14720 0.204E-01 0.424E-01 DAV: 4 -0.676663078315E+03 0.52209E-03 -0.61510E-03 13312 0.171E-01 0.130E-01 DAV: 5 -0.676663128003E+03 -0.49687E-04 -0.91739E-04 13920 0.691E-02 0.696E-02 DAV: 6 -0.676663142799E+03 -0.14796E-04 -0.26985E-04 13376 0.324E-02 0.374E-02 DAV: 7 -0.676663139630E+03 0.31687E-05 -0.35486E-05 13600 0.158E-02 56 F= -.68964043E+03 E0= -.68964043E+03 d E =-.420384E-01 curvature: -3.85 expect dE=-0.253E+00 dE for cont linesearch -0.715E-03 ZBRENT: extrapolating opt : 0.5911 next Energy= -689.641162 (dE=-0.428E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676658189308E+03 0.49535E-02 -0.76501E-01 11456 0.162E+00 0.275E-01 DAV: 2 -0.676659518970E+03 -0.13297E-02 -0.18171E-02 13600 0.240E-01 0.152E-01 DAV: 3 -0.676659379899E+03 0.13907E-03 -0.43338E-04 14656 0.458E-02 0.921E-02 DAV: 4 -0.676659354973E+03 0.24925E-04 -0.29529E-04 13312 0.373E-02 0.292E-02 DAV: 5 -0.676659359656E+03 -0.46821E-05 -0.43581E-05 13888 0.152E-02 57 F= -.68964111E+03 E0= -.68964111E+03 d E =-.427148E-01 curvature: -3.93 expect dE=-0.325E+00 dE for cont linesearch -0.221E-05 trial: gam= 0.55903 g(F)= 0.798E-01 g(S)= 0.291E-02 ort =-0.104E-02 (trialstep = 0.251E+00) search vector abs. value= 0.681E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664762565E+03 -0.54076E-02 -0.30098E+00 11328 0.320E+00 0.646E-01 DAV: 2 -0.676670879202E+03 -0.61166E-02 -0.71759E-02 13696 0.481E-01 0.293E-01 DAV: 3 -0.676670464079E+03 0.41512E-03 -0.16087E-03 14496 0.898E-02 0.167E-01 DAV: 4 -0.676670429207E+03 0.34872E-04 -0.86539E-04 13760 0.623E-02 0.501E-02 DAV: 5 -0.676670441386E+03 -0.12179E-04 -0.14094E-04 13952 0.286E-02 0.244E-02 DAV: 6 -0.676670444125E+03 -0.27388E-05 -0.25814E-05 13120 0.987E-03 58 F= -.68965853E+03 E0= -.68965853E+03 d E =-.174178E-01 trial-energy change: -0.017418 1 .order -0.017387 -0.020656 -0.014118 step: 0.7943(harm= 0.7943) dis= 0.03524 next Energy= -689.673738 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676645878803E+03 0.24563E-01 -0.14032E+01 11264 0.691E+00 0.139E+00 DAV: 2 -0.676674277203E+03 -0.28398E-01 -0.33423E-01 13664 0.104E+00 0.631E-01 DAV: 3 -0.676672325362E+03 0.19518E-02 -0.74297E-03 14560 0.194E-01 0.360E-01 DAV: 4 -0.676672140170E+03 0.18519E-03 -0.40638E-03 13728 0.136E-01 0.109E-01 DAV: 5 -0.676672186916E+03 -0.46746E-04 -0.66955E-04 13920 0.626E-02 0.536E-02 DAV: 6 -0.676672196748E+03 -0.98320E-05 -0.12415E-04 13696 0.216E-02 0.316E-02 DAV: 7 -0.676672191940E+03 0.48079E-05 -0.14258E-05 9696 0.102E-02 59 F= -.68967393E+03 E0= -.68967393E+03 d E =-.328210E-01 curvature: -3.29 expect dE=-0.457E+00 dE for cont linesearch -0.843E-06 trial: gam= 1.63946 g(F)= 0.135E+00 g(S)= 0.397E-02 ort = 0.418E-03 (trialstep = 0.124E+00) search vector abs. value= 0.197E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676680880130E+03 -0.86834E-02 -0.21463E+00 11264 0.270E+00 0.451E-01 DAV: 2 -0.676685168049E+03 -0.42879E-02 -0.49255E-02 13408 0.399E-01 0.198E-01 DAV: 3 -0.676684901791E+03 0.26626E-03 -0.10053E-03 14752 0.694E-02 0.118E-01 DAV: 4 -0.676684858631E+03 0.43159E-04 -0.67563E-04 13824 0.562E-02 0.377E-02 DAV: 5 -0.676684863979E+03 -0.53480E-05 -0.10920E-04 13888 0.245E-02 0.199E-02 DAV: 6 -0.676684866559E+03 -0.25798E-05 -0.28481E-05 12800 0.106E-02 60 F= -.68968966E+03 E0= -.68968966E+03 d E =-.157317E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.015732 1 .order -0.015682 -0.017371 -0.013992 step: 0.4976(harm= 0.6395) dis= 0.03791 next Energy= -689.712380 (dE=-0.385E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676667500461E+03 0.17364E-01 -0.19281E+01 11264 0.808E+00 0.135E+00 DAV: 2 -0.676705857253E+03 -0.38357E-01 -0.44076E-01 13440 0.119E+00 0.593E-01 DAV: 3 -0.676703467391E+03 0.23899E-02 -0.88485E-03 14752 0.207E-01 0.351E-01 DAV: 4 -0.676703102012E+03 0.36538E-03 -0.59961E-03 13792 0.167E-01 0.111E-01 DAV: 5 -0.676703145612E+03 -0.43600E-04 -0.96508E-04 13888 0.730E-02 0.592E-02 DAV: 6 -0.676703166892E+03 -0.21280E-04 -0.24308E-04 13696 0.306E-02 0.354E-02 DAV: 7 -0.676703161893E+03 0.49993E-05 -0.17915E-05 10240 0.112E-02 61 F= -.68971700E+03 E0= -.68971700E+03 d E =-.430710E-01 curvature: -4.17 expect dE=-0.275E+00 dE for cont linesearch -0.228E-02 ZBRENT: extrapolating opt : 0.6514 next Energy= -689.719525 (dE=-0.456E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676696047706E+03 0.71192E-02 -0.32780E+00 11264 0.333E+00 0.556E-01 DAV: 2 -0.676702597412E+03 -0.65497E-02 -0.75206E-02 13472 0.492E-01 0.245E-01 DAV: 3 -0.676702181314E+03 0.41610E-03 -0.15182E-03 14752 0.854E-02 0.146E-01 DAV: 4 -0.676702116098E+03 0.65215E-04 -0.10225E-03 13824 0.691E-02 0.460E-02 DAV: 5 -0.676702124422E+03 -0.83241E-05 -0.16638E-04 13888 0.303E-02 0.244E-02 DAV: 6 -0.676702128195E+03 -0.37723E-05 -0.40826E-05 13600 0.125E-02 62 F= -.68971963E+03 E0= -.68971963E+03 d E =-.456990E-01 curvature: -4.61 expect dE=-0.470E+00 dE for cont linesearch -0.677E-07 trial: gam= 0.76342 g(F)= 0.969E-01 g(S)= 0.509E-02 ort = 0.170E-03 (trialstep = 0.230E+00) search vector abs. value= 0.125E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676711623974E+03 -0.94996E-02 -0.42201E+00 11328 0.379E+00 0.654E-01 DAV: 2 -0.676719690755E+03 -0.80668E-02 -0.93712E-02 13568 0.552E-01 0.365E-01 DAV: 3 -0.676719185461E+03 0.50529E-03 -0.18432E-03 14592 0.927E-02 0.225E-01 DAV: 4 -0.676719109404E+03 0.76057E-04 -0.15352E-03 13568 0.879E-02 0.447E-02 DAV: 5 -0.676719116288E+03 -0.68834E-05 -0.27328E-04 14112 0.345E-02 0.341E-02 DAV: 6 -0.676719111263E+03 0.50249E-05 -0.69790E-05 13760 0.166E-02 63 F= -.68973874E+03 E0= -.68973874E+03 d E =-.191128E-01 trial-energy change: -0.019113 1 .order -0.019067 -0.023458 -0.014677 step: 0.5857(harm= 0.6139) dis= 0.03756 next Energy= -689.750275 (dE=-0.306E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676709880028E+03 0.92363E-02 -0.10117E+01 11264 0.587E+00 0.101E+00 DAV: 2 -0.676729239972E+03 -0.19360E-01 -0.22451E-01 13568 0.856E-01 0.564E-01 DAV: 3 -0.676728017199E+03 0.12228E-02 -0.44256E-03 14592 0.144E-01 0.347E-01 DAV: 4 -0.676727832802E+03 0.18440E-03 -0.36697E-03 13568 0.136E-01 0.688E-02 DAV: 5 -0.676727851002E+03 -0.18200E-04 -0.65313E-04 14144 0.534E-02 0.524E-02 DAV: 6 -0.676727839715E+03 0.11287E-04 -0.16497E-04 13760 0.256E-02 0.276E-02 DAV: 7 -0.676727833491E+03 0.62237E-05 -0.20064E-05 12480 0.109E-02 64 F= -.68975071E+03 E0= -.68975071E+03 d E =-.310806E-01 curvature: -3.74 expect dE=-0.312E+00 dE for cont linesearch -0.377E-04 trial: gam= 0.77269 g(F)= 0.818E-01 g(S)= 0.174E-02 ort = 0.355E-02 (trialstep = 0.301E+00) search vector abs. value= 0.835E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676737964505E+03 -0.10125E-01 -0.43679E+00 11264 0.387E+00 0.707E-01 DAV: 2 -0.676745641777E+03 -0.76773E-02 -0.97275E-02 13792 0.577E-01 0.328E-01 DAV: 3 -0.676745080148E+03 0.56163E-03 -0.27487E-03 14400 0.111E-01 0.186E-01 DAV: 4 -0.676744966280E+03 0.11387E-03 -0.10457E-03 13792 0.685E-02 0.646E-02 DAV: 5 -0.676744974065E+03 -0.77849E-05 -0.15225E-04 14176 0.340E-02 0.269E-02 DAV: 6 -0.676744976856E+03 -0.27910E-05 -0.64260E-05 14048 0.167E-02 65 F= -.68977190E+03 E0= -.68977190E+03 d E =-.211896E-01 trial-energy change: -0.021190 1 .order -0.021212 -0.025965 -0.016458 step: 0.8220(harm= 0.8220) dis= 0.04355 next Energy= -689.786166 (dE=-0.355E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676731223282E+03 0.13751E-01 -0.13086E+01 11264 0.670E+00 0.123E+00 DAV: 2 -0.676754261296E+03 -0.23038E-01 -0.29081E-01 13760 0.997E-01 0.568E-01 DAV: 3 -0.676752590023E+03 0.16713E-02 -0.81935E-03 14432 0.193E-01 0.320E-01 DAV: 4 -0.676752255283E+03 0.33474E-03 -0.30756E-03 13792 0.117E-01 0.111E-01 DAV: 5 -0.676752279591E+03 -0.24308E-04 -0.45001E-04 14336 0.586E-02 0.466E-02 DAV: 6 -0.676752288291E+03 -0.86998E-05 -0.19000E-04 14080 0.288E-02 0.324E-02 DAV: 7 -0.676752283634E+03 0.46574E-05 -0.16781E-05 10720 0.102E-02 66 F= -.68978621E+03 E0= -.68978621E+03 d E =-.355039E-01 curvature: -3.98 expect dE=-0.438E+00 dE for cont linesearch -0.988E-08 trial: gam= 1.37389 g(F)= 0.109E+00 g(S)= 0.116E-02 ort = 0.455E-04 (trialstep = 0.201E+00) search vector abs. value= 0.169E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676759396532E+03 -0.71082E-02 -0.41758E+00 11264 0.376E+00 0.812E-01 DAV: 2 -0.676766741145E+03 -0.73446E-02 -0.92938E-02 13824 0.552E-01 0.350E-01 DAV: 3 -0.676765920559E+03 0.82059E-03 -0.25180E-03 14784 0.112E-01 0.196E-01 DAV: 4 -0.676765769934E+03 0.15063E-03 -0.12418E-03 13920 0.771E-02 0.581E-02 DAV: 5 -0.676765782757E+03 -0.12823E-04 -0.20503E-04 14016 0.334E-02 0.317E-02 DAV: 6 -0.676765781692E+03 0.10653E-05 -0.49277E-05 13664 0.143E-02 67 F= -.68980378E+03 E0= -.68980378E+03 d E =-.175706E-01 trial-energy change: -0.017571 1 .order -0.017491 -0.022075 -0.012908 step: 0.4536(harm= 0.4832) dis= 0.03273 next Energy= -689.812078 (dE=-0.259E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676759386072E+03 0.63967E-02 -0.66283E+00 11264 0.474E+00 0.103E+00 DAV: 2 -0.676771069337E+03 -0.11683E-01 -0.14743E-01 13824 0.695E-01 0.440E-01 DAV: 3 -0.676769783048E+03 0.12863E-02 -0.39560E-03 14784 0.141E-01 0.245E-01 DAV: 4 -0.676769549061E+03 0.23399E-03 -0.19419E-03 13952 0.970E-02 0.732E-02 DAV: 5 -0.676769569318E+03 -0.20257E-04 -0.32664E-04 13984 0.422E-02 0.399E-02 DAV: 6 -0.676769567310E+03 0.20087E-05 -0.76553E-05 13856 0.177E-02 68 F= -.68981271E+03 E0= -.68981271E+03 d E =-.264953E-01 curvature: -3.66 expect dE=-0.202E+00 dE for cont linesearch -0.773E-04 trial: gam= 0.43040 g(F)= 0.536E-01 g(S)= 0.156E-02 ort = 0.597E-02 (trialstep = 0.251E+00) search vector abs. value= 0.373E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676774121695E+03 -0.45524E-02 -0.15821E+00 11520 0.233E+00 0.428E-01 DAV: 2 -0.676776931159E+03 -0.28095E-02 -0.34385E-02 13824 0.332E-01 0.192E-01 DAV: 3 -0.676776723713E+03 0.20745E-03 -0.82259E-04 14464 0.629E-02 0.109E-01 DAV: 4 -0.676776711837E+03 0.11876E-04 -0.40226E-04 13760 0.429E-02 0.303E-02 DAV: 5 -0.676776721781E+03 -0.99443E-05 -0.61205E-05 13984 0.163E-02 69 F= -.68982508E+03 E0= -.68982508E+03 d E =-.123773E-01 trial-energy change: -0.012377 1 .order -0.012370 -0.014504 -0.010236 step: 0.8538(harm= 0.8538) dis= 0.02675 next Energy= -689.837352 (dE=-0.246E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676761592566E+03 0.15119E-01 -0.90910E+00 11264 0.558E+00 0.104E+00 DAV: 2 -0.676777620266E+03 -0.16028E-01 -0.19727E-01 13824 0.796E-01 0.466E-01 DAV: 3 -0.676776392455E+03 0.12278E-02 -0.47507E-03 14496 0.151E-01 0.263E-01 DAV: 4 -0.676776311209E+03 0.81246E-04 -0.23438E-03 13760 0.104E-01 0.718E-02 DAV: 5 -0.676776359768E+03 -0.48559E-04 -0.35549E-04 13952 0.387E-02 0.393E-02 DAV: 6 -0.676776364958E+03 -0.51901E-05 -0.93955E-05 13632 0.187E-02 70 F= -.68983729E+03 E0= -.68983729E+03 d E =-.245850E-01 curvature: -2.76 expect dE=-0.262E+00 dE for cont linesearch -0.482E-06 trial: gam= 1.80413 g(F)= 0.940E-01 g(S)= 0.115E-02 ort =-0.255E-03 (trialstep = 0.106E+00) search vector abs. value= 0.131E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676778982279E+03 -0.26225E-02 -0.90067E-01 11584 0.175E+00 0.264E-01 DAV: 2 -0.676780485291E+03 -0.15030E-02 -0.18973E-02 13792 0.247E-01 0.134E-01 DAV: 3 -0.676780380792E+03 0.10450E-03 -0.37587E-04 14368 0.436E-02 0.762E-02 DAV: 4 -0.676780382648E+03 -0.18561E-05 -0.25360E-04 13728 0.337E-02 0.244E-02 DAV: 5 -0.676780387409E+03 -0.47611E-05 -0.38275E-05 13824 0.154E-02 71 F= -.68984672E+03 E0= -.68984672E+03 d E =-.943004E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009430 1 .order -0.009457 -0.010037 -0.008877 step: 0.4239(harm= 0.9169) dis= 0.02607 next Energy= -689.880710 (dE=-0.434E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676773018003E+03 0.73646E-02 -0.80906E+00 11264 0.524E+00 0.795E-01 DAV: 2 -0.676786374699E+03 -0.13357E-01 -0.17066E-01 13792 0.741E-01 0.405E-01 DAV: 3 -0.676785363555E+03 0.10111E-02 -0.33492E-03 14400 0.132E-01 0.230E-01 DAV: 4 -0.676785346016E+03 0.17538E-04 -0.23682E-03 13664 0.102E-01 0.731E-02 DAV: 5 -0.676785368838E+03 -0.22821E-04 -0.35322E-04 14048 0.471E-02 0.329E-02 DAV: 6 -0.676785384578E+03 -0.15740E-04 -0.86889E-05 13376 0.169E-02 0.201E-02 DAV: 7 -0.676785384398E+03 0.18054E-06 -0.74392E-06 9056 0.820E-03 72 F= -.68986794E+03 E0= -.68986794E+03 d E =-.306488E-01 curvature: -3.99 expect dE=-0.223E+00 dE for cont linesearch -0.761E-02 ZBRENT: increasing intervall opt : 1.0598 next Energy= -689.878181 (dE=-0.409E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676714197963E+03 0.71187E-01 -0.32304E+01 11264 0.105E+01 0.160E+00 DAV: 2 -0.676767144780E+03 -0.52947E-01 -0.68630E-01 13696 0.149E+00 0.810E-01 DAV: 3 -0.676763067259E+03 0.40775E-02 -0.13501E-02 14464 0.264E-01 0.460E-01 DAV: 4 -0.676762963192E+03 0.10407E-03 -0.96318E-03 13536 0.207E-01 0.146E-01 DAV: 5 -0.676763031644E+03 -0.68452E-04 -0.14365E-03 14240 0.944E-02 0.672E-02 DAV: 6 -0.676763086399E+03 -0.54755E-04 -0.35742E-04 13312 0.345E-02 0.405E-02 DAV: 7 -0.676763083158E+03 0.32411E-05 -0.36524E-05 13472 0.168E-02 73 F= -.68987796E+03 E0= -.68987796E+03 d E =-.406640E-01 curvature: -5.37 expect dE=-0.764E+00 dE for cont linesearch -0.135E-02 trial: gam= 1.52132 g(F)= 0.137E+00 g(S)= 0.547E-02 ort =-0.181E-01 (trialstep = 0.125E+00) search vector abs. value= 0.311E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676762598783E+03 0.48762E-03 -0.29618E+00 11456 0.317E+00 0.534E-01 DAV: 2 -0.676767777911E+03 -0.51791E-02 -0.61808E-02 13472 0.442E-01 0.259E-01 DAV: 3 -0.676767356390E+03 0.42152E-03 -0.11512E-03 14720 0.771E-02 0.151E-01 DAV: 4 -0.676767327793E+03 0.28597E-04 -0.95905E-04 13472 0.659E-02 0.369E-02 DAV: 5 -0.676767334844E+03 -0.70515E-05 -0.16468E-04 14176 0.279E-02 0.225E-02 DAV: 6 -0.676767337214E+03 -0.23695E-05 -0.31264E-05 12800 0.102E-02 74 F= -.68988978E+03 E0= -.68988978E+03 d E =-.118255E-01 trial-energy change: -0.011825 1 .order -0.011844 -0.014285 -0.009404 step: 0.3647(harm= 0.3647) dis= 0.03552 next Energy= -689.898859 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676744441919E+03 0.22893E-01 -0.10976E+01 11264 0.611E+00 0.103E+00 DAV: 2 -0.676763616620E+03 -0.19175E-01 -0.22966E-01 13472 0.851E-01 0.501E-01 DAV: 3 -0.676762063938E+03 0.15527E-02 -0.42418E-03 14720 0.148E-01 0.291E-01 DAV: 4 -0.676761971055E+03 0.92883E-04 -0.35457E-03 13408 0.127E-01 0.716E-02 DAV: 5 -0.676761990042E+03 -0.18987E-04 -0.61035E-04 14240 0.541E-02 0.434E-02 DAV: 6 -0.676761997038E+03 -0.69960E-05 -0.11672E-04 13312 0.196E-02 0.237E-02 DAV: 7 -0.676761995214E+03 0.18239E-05 -0.10540E-05 9856 0.995E-03 75 F= -.68989893E+03 E0= -.68989893E+03 d E =-.209705E-01 curvature: -4.95 expect dE=-0.327E+00 dE for cont linesearch -0.868E-07 trial: gam= 0.12457 g(F)= 0.624E-01 g(S)= 0.365E-02 ort =-0.234E-03 (trialstep = 0.173E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676772389482E+03 -0.10392E-01 -0.31567E-01 12032 0.108E+00 0.225E-01 DAV: 2 -0.676772740709E+03 -0.35123E-03 -0.69584E-03 14336 0.159E-01 0.990E-02 DAV: 3 -0.676772660415E+03 0.80294E-04 -0.32883E-04 14720 0.383E-02 0.548E-02 DAV: 4 -0.676772639000E+03 0.21414E-04 -0.96719E-05 14112 0.212E-02 0.210E-02 DAV: 5 -0.676772635412E+03 0.35885E-05 -0.12366E-05 9536 0.113E-02 76 F= -.68990904E+03 E0= -.68990904E+03 d E =-.101112E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010111 1 .order -0.010106 -0.011391 -0.008821 step: 0.6906(harm= 0.7653) dis= 0.01026 next Energy= -689.924173 (dE=-0.252E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676786911547E+03 -0.14273E-01 -0.28378E+00 11328 0.323E+00 0.676E-01 DAV: 2 -0.676790057220E+03 -0.31457E-02 -0.62172E-02 14336 0.476E-01 0.297E-01 DAV: 3 -0.676789346281E+03 0.71094E-03 -0.29559E-03 14720 0.114E-01 0.165E-01 DAV: 4 -0.676789169167E+03 0.17711E-03 -0.86166E-04 14112 0.635E-02 0.641E-02 DAV: 5 -0.676789149409E+03 0.19758E-04 -0.12872E-04 14976 0.337E-02 0.239E-02 DAV: 6 -0.676789147832E+03 0.15769E-05 -0.63175E-05 13888 0.169E-02 77 F= -.68992395E+03 E0= -.68992395E+03 d E =-.250217E-01 curvature: -0.65 expect dE=-0.438E-01 dE for cont linesearch -0.241E-03 trial: gam= 0.93037 g(F)= 0.669E-01 g(S)= 0.265E-03 ort = 0.650E-02 (trialstep = 0.177E+00) search vector abs. value= 0.178E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676799624686E+03 -0.10475E-01 -0.57957E-01 11520 0.146E+00 0.366E-01 DAV: 2 -0.676800610013E+03 -0.98533E-03 -0.14294E-02 14144 0.221E-01 0.116E-01 DAV: 3 -0.676800451422E+03 0.15859E-03 -0.43618E-04 14560 0.481E-02 0.579E-02 DAV: 4 -0.676800419785E+03 0.31637E-04 -0.18707E-04 13888 0.292E-02 0.213E-02 DAV: 5 -0.676800417712E+03 0.20727E-05 -0.21830E-05 11200 0.122E-02 78 F= -.68993491E+03 E0= -.68993491E+03 d E =-.109656E-01 trial-energy change: -0.010966 1 .order -0.010962 -0.012968 -0.008955 step: 0.5726(harm= 0.5726) dis= 0.01000 next Energy= -689.944903 (dE=-0.210E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676807193695E+03 -0.67739E-02 -0.28858E+00 11264 0.326E+00 0.807E-01 DAV: 2 -0.676812061132E+03 -0.48674E-02 -0.71152E-02 14208 0.494E-01 0.258E-01 DAV: 3 -0.676811273252E+03 0.78788E-03 -0.21876E-03 14560 0.108E-01 0.130E-01 DAV: 4 -0.676811117456E+03 0.15580E-03 -0.95923E-04 13856 0.670E-02 0.478E-02 DAV: 5 -0.676811112665E+03 0.47913E-05 -0.12236E-04 15008 0.278E-02 0.291E-02 DAV: 6 -0.676811110610E+03 0.20544E-05 -0.39804E-05 13408 0.138E-02 79 F= -.68994492E+03 E0= -.68994492E+03 d E =-.209679E-01 curvature: -0.70 expect dE=-0.241E-01 dE for cont linesearch -0.322E-06 trial: gam= 0.67860 g(F)= 0.323E-01 g(S)= 0.223E-02 ort =-0.287E-03 (trialstep = 0.256E+00) search vector abs. value= 0.116E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676815794524E+03 -0.46819E-02 -0.67102E-01 11328 0.157E+00 0.359E-01 DAV: 2 -0.676817122604E+03 -0.13281E-02 -0.16195E-02 14016 0.232E-01 0.159E-01 DAV: 3 -0.676816969893E+03 0.15271E-03 -0.35740E-04 14528 0.445E-02 0.905E-02 DAV: 4 -0.676816937816E+03 0.32077E-04 -0.22925E-04 13888 0.326E-02 0.219E-02 DAV: 5 -0.676816937286E+03 0.53020E-06 -0.40991E-05 14144 0.151E-02 80 F= -.68995240E+03 E0= -.68995240E+03 d E =-.748360E-02 trial-energy change: -0.007484 1 .order -0.007477 -0.008801 -0.006153 step: 0.8516(harm= 0.8516) dis= 0.01318 next Energy= -689.959540 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676813965044E+03 0.29728E-02 -0.36185E+00 11264 0.365E+00 0.847E-01 DAV: 2 -0.676821130399E+03 -0.71654E-02 -0.87502E-02 14016 0.540E-01 0.368E-01 DAV: 3 -0.676820299168E+03 0.83123E-03 -0.19583E-03 14528 0.104E-01 0.208E-01 DAV: 4 -0.676820129890E+03 0.16928E-03 -0.12258E-03 13856 0.754E-02 0.501E-02 DAV: 5 -0.676820127775E+03 0.21153E-05 -0.21985E-04 15168 0.350E-02 0.290E-02 DAV: 6 -0.676820126979E+03 0.79602E-06 -0.33207E-05 12832 0.111E-02 81 F= -.68995942E+03 E0= -.68995942E+03 d E =-.145066E-01 curvature: -1.44 expect dE=-0.818E-01 dE for cont linesearch -0.220E-05 trial: gam= 1.53838 g(F)= 0.561E-01 g(S)= 0.672E-03 ort =-0.421E-03 (trialstep = 0.132E+00) search vector abs. value= 0.330E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676823876970E+03 -0.37492E-02 -0.45797E-01 11392 0.130E+00 0.215E-01 DAV: 2 -0.676824705675E+03 -0.82870E-03 -0.10873E-02 14176 0.197E-01 0.101E-01 DAV: 3 -0.676824641239E+03 0.64436E-04 -0.32281E-04 14368 0.388E-02 0.556E-02 DAV: 4 -0.676824629709E+03 0.11530E-04 -0.10923E-04 13888 0.216E-02 0.214E-02 DAV: 5 -0.676824629864E+03 -0.15579E-06 -0.13871E-05 9568 0.123E-02 82 F= -.68996620E+03 E0= -.68996620E+03 d E =-.677580E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006776 1 .order -0.006777 -0.007410 -0.006143 step: 0.5278(harm= 0.7718) dis= 0.01440 next Energy= -689.981093 (dE=-0.217E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676823784843E+03 0.84487E-03 -0.41133E+00 11264 0.389E+00 0.647E-01 DAV: 2 -0.676831195262E+03 -0.74104E-02 -0.97404E-02 14208 0.588E-01 0.305E-01 DAV: 3 -0.676830587521E+03 0.60774E-03 -0.28612E-03 14336 0.116E-01 0.168E-01 DAV: 4 -0.676830471152E+03 0.11637E-03 -0.99588E-04 13920 0.655E-02 0.643E-02 DAV: 5 -0.676830467993E+03 0.31584E-05 -0.15410E-04 15520 0.377E-02 0.226E-02 DAV: 6 -0.676830473936E+03 -0.59428E-05 -0.50394E-05 13888 0.144E-02 83 F= -.68997881E+03 E0= -.68997881E+03 d E =-.193846E-01 curvature: -1.94 expect dE=-0.708E-01 dE for cont linesearch -0.170E-02 ZBRENT: increasing intervall opt : 1.3196 next Energy= -689.968875 (dE=-0.945E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780433355E+03 0.50035E-01 -0.16467E+01 11264 0.778E+00 0.130E+00 DAV: 2 -0.676810206240E+03 -0.29773E-01 -0.39258E-01 14208 0.118E+00 0.611E-01 DAV: 3 -0.676807766990E+03 0.24392E-02 -0.11588E-02 14336 0.232E-01 0.340E-01 DAV: 4 -0.676807292877E+03 0.47411E-03 -0.39737E-03 13664 0.131E-01 0.130E-01 DAV: 5 -0.676807276101E+03 0.16776E-04 -0.61826E-04 15456 0.753E-02 0.451E-02 DAV: 6 -0.676807297537E+03 -0.21436E-04 -0.20512E-04 13952 0.291E-02 0.317E-02 DAV: 7 -0.676807290899E+03 0.66380E-05 -0.20518E-05 10784 0.119E-02 84 F= -.68996888E+03 E0= -.68996888E+03 d E =-.945729E-02 curvature: 11.35 expect dE= 0.251E+01 dE for cont linesearch 0.614E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7550 next Energy= -689.980739 (dE=-0.213E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676815175847E+03 -0.78783E-02 -0.83734E+00 11264 0.555E+00 0.926E-01 DAV: 2 -0.676830052232E+03 -0.14876E-01 -0.19482E-01 14208 0.834E-01 0.435E-01 DAV: 3 -0.676828816329E+03 0.12359E-02 -0.58159E-03 14336 0.164E-01 0.236E-01 DAV: 4 -0.676828586736E+03 0.22959E-03 -0.19490E-03 13888 0.921E-02 0.898E-02 DAV: 5 -0.676828577401E+03 0.93347E-05 -0.29591E-04 15232 0.515E-02 0.330E-02 DAV: 6 -0.676828585393E+03 -0.79920E-05 -0.97419E-05 13920 0.201E-02 85 F= -.68998076E+03 E0= -.68998076E+03 d E =-.213374E-01 curvature: -0.36 expect dE=-0.227E-01 dE for cont linesearch -0.154E-06 trial: gam= 1.09521 g(F)= 0.620E-01 g(S)= 0.161E-02 ort = 0.377E-03 (trialstep = 0.184E+00) search vector abs. value= 0.461E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676831161227E+03 -0.25838E-02 -0.14869E+00 11264 0.233E+00 0.450E-01 DAV: 2 -0.676833838942E+03 -0.26777E-02 -0.34154E-02 14016 0.339E-01 0.182E-01 DAV: 3 -0.676833590776E+03 0.24817E-03 -0.84349E-04 14656 0.649E-02 0.106E-01 DAV: 4 -0.676833558522E+03 0.32254E-04 -0.48654E-04 13856 0.496E-02 0.310E-02 DAV: 5 -0.676833564967E+03 -0.64448E-05 -0.76832E-05 14112 0.191E-02 86 F= -.68999076E+03 E0= -.68999076E+03 d E =-.999521E-02 trial-energy change: -0.009995 1 .order -0.010061 -0.011785 -0.008336 step: 0.6285(harm= 0.6285) dis= 0.02029 next Energy= -690.000893 (dE=-0.201E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676817283514E+03 0.16275E-01 -0.86926E+00 11264 0.563E+00 0.111E+00 DAV: 2 -0.676833305287E+03 -0.16022E-01 -0.20254E-01 14016 0.824E-01 0.438E-01 DAV: 3 -0.676831918387E+03 0.13869E-02 -0.49278E-03 14688 0.158E-01 0.256E-01 DAV: 4 -0.676831766827E+03 0.15156E-03 -0.27862E-03 13856 0.118E-01 0.764E-02 DAV: 5 -0.676831796493E+03 -0.29666E-04 -0.43421E-04 14240 0.461E-02 0.465E-02 DAV: 6 -0.676831799898E+03 -0.34050E-05 -0.10637E-04 13472 0.201E-02 0.260E-02 DAV: 7 -0.676831797869E+03 0.20281E-05 -0.74906E-06 8704 0.900E-03 87 F= -.69000099E+03 E0= -.69000099E+03 d E =-.202332E-01 curvature: -2.26 expect dE=-0.122E+00 dE for cont linesearch -0.140E-05 trial: gam= 0.84368 g(F)= 0.509E-01 g(S)= 0.305E-02 ort = 0.535E-03 (trialstep = 0.273E+00) search vector abs. value= 0.383E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676833574445E+03 -0.17745E-02 -0.25379E+00 11328 0.296E+00 0.495E-01 DAV: 2 -0.676838298428E+03 -0.47240E-02 -0.57961E-02 13888 0.427E-01 0.217E-01 DAV: 3 -0.676837961235E+03 0.33719E-03 -0.10393E-03 14464 0.735E-02 0.115E-01 DAV: 4 -0.676837938098E+03 0.23136E-04 -0.65864E-04 13696 0.513E-02 0.359E-02 DAV: 5 -0.676837948672E+03 -0.10573E-04 -0.10045E-04 13984 0.251E-02 0.166E-02 DAV: 6 -0.676837951441E+03 -0.27695E-05 -0.15363E-05 10464 0.778E-03 88 F= -.69001327E+03 E0= -.69001327E+03 d E =-.122750E-01 trial-energy change: -0.012275 1 .order -0.012244 -0.014838 -0.009650 step: 0.7804(harm= 0.7804) dis= 0.02256 next Energy= -690.022211 (dE=-0.212E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676820410383E+03 0.17538E-01 -0.87688E+00 11264 0.550E+00 0.927E-01 DAV: 2 -0.676836813483E+03 -0.16403E-01 -0.20191E-01 13888 0.796E-01 0.402E-01 DAV: 3 -0.676835637922E+03 0.11756E-02 -0.36245E-03 14528 0.137E-01 0.215E-01 DAV: 4 -0.676835563262E+03 0.74660E-04 -0.22866E-03 13472 0.955E-02 0.675E-02 DAV: 5 -0.676835595339E+03 -0.32076E-04 -0.34699E-04 14048 0.467E-02 0.309E-02 DAV: 6 -0.676835603269E+03 -0.79307E-05 -0.56874E-05 13312 0.145E-02 89 F= -.69002225E+03 E0= -.69002225E+03 d E =-.212578E-01 curvature: -2.75 expect dE=-0.171E+00 dE for cont linesearch -0.425E-06 trial: gam= 1.17536 g(F)= 0.582E-01 g(S)= 0.389E-02 ort =-0.243E-03 (trialstep = 0.243E+00) search vector abs. value= 0.590E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676835707407E+03 -0.11207E-03 -0.29863E+00 11392 0.327E+00 0.703E-01 DAV: 2 -0.676841472933E+03 -0.57655E-02 -0.67257E-02 13856 0.468E-01 0.260E-01 DAV: 3 -0.676841039758E+03 0.43318E-03 -0.12821E-03 14336 0.836E-02 0.137E-01 DAV: 4 -0.676840994061E+03 0.45697E-04 -0.77514E-04 13696 0.617E-02 0.401E-02 DAV: 5 -0.676841000312E+03 -0.62510E-05 -0.13787E-04 14080 0.276E-02 0.221E-02 DAV: 6 -0.676841000849E+03 -0.53713E-06 -0.18177E-05 10272 0.847E-03 90 F= -.69003331E+03 E0= -.69003331E+03 d E =-.110609E-01 trial-energy change: -0.011061 1 .order -0.011013 -0.015002 -0.007024 step: 0.4432(harm= 0.4565) dis= 0.01568 next Energy= -690.036240 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676835788252E+03 0.52121E-02 -0.20356E+00 11392 0.270E+00 0.582E-01 DAV: 2 -0.676839708855E+03 -0.39206E-02 -0.45801E-02 13824 0.386E-01 0.217E-01 DAV: 3 -0.676839403667E+03 0.30519E-03 -0.87315E-04 14336 0.693E-02 0.116E-01 DAV: 4 -0.676839365605E+03 0.38062E-04 -0.53627E-04 13728 0.519E-02 0.335E-02 DAV: 5 -0.676839369618E+03 -0.40132E-05 -0.99119E-05 14080 0.234E-02 91 F= -.69003634E+03 E0= -.69003634E+03 d E =-.140857E-01 curvature: -2.17 expect dE=-0.724E-01 dE for cont linesearch -0.102E-04 trial: gam= 0.49958 g(F)= 0.319E-01 g(S)= 0.137E-02 ort = 0.166E-02 (trialstep = 0.283E+00) search vector abs. value= 0.182E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676844740749E+03 -0.53751E-02 -0.11845E+00 11328 0.206E+00 0.421E-01 DAV: 2 -0.676846732035E+03 -0.19913E-02 -0.26303E-02 13856 0.298E-01 0.170E-01 DAV: 3 -0.676846530685E+03 0.20135E-03 -0.79102E-04 14784 0.620E-02 0.866E-02 DAV: 4 -0.676846493398E+03 0.37286E-04 -0.25551E-04 13952 0.346E-02 0.314E-02 DAV: 5 -0.676846493611E+03 -0.21233E-06 -0.42532E-05 14208 0.166E-02 92 F= -.69004399E+03 E0= -.69004399E+03 d E =-.764868E-02 trial-energy change: -0.007649 1 .order -0.007641 -0.009655 -0.005628 step: 0.6781(harm= 0.6781) dis= 0.01255 next Energy= -690.047910 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676846417954E+03 0.75445E-04 -0.23138E+00 11264 0.288E+00 0.588E-01 DAV: 2 -0.676850296448E+03 -0.38785E-02 -0.51298E-02 13888 0.416E-01 0.238E-01 DAV: 3 -0.676849887784E+03 0.40866E-03 -0.15350E-03 14720 0.863E-02 0.121E-01 DAV: 4 -0.676849807586E+03 0.80198E-04 -0.50594E-04 13984 0.489E-02 0.434E-02 DAV: 5 -0.676849807084E+03 0.50175E-06 -0.85215E-05 14336 0.240E-02 93 F= -.69004802E+03 E0= -.69004802E+03 d E =-.116862E-01 curvature: -1.81 expect dE=-0.622E-01 dE for cont linesearch -0.556E-06 trial: gam= 1.05925 g(F)= 0.323E-01 g(S)= 0.204E-02 ort = 0.236E-03 (trialstep = 0.276E+00) search vector abs. value= 0.239E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676861757008E+03 -0.11949E-01 -0.13032E+00 11264 0.214E+00 0.422E-01 DAV: 2 -0.676863355750E+03 -0.15987E-02 -0.29048E-02 13952 0.308E-01 0.192E-01 DAV: 3 -0.676863077834E+03 0.27792E-03 -0.87207E-04 14336 0.647E-02 0.103E-01 DAV: 4 -0.676863043420E+03 0.34414E-04 -0.32591E-04 14208 0.374E-02 0.354E-02 DAV: 5 -0.676863041356E+03 0.20635E-05 -0.48226E-05 14400 0.164E-02 94 F= -.69005610E+03 E0= -.69005610E+03 d E =-.807460E-02 trial-energy change: -0.008075 1 .order -0.008009 -0.009535 -0.006483 step: 0.7145(harm= 0.8612) dis= 0.01526 next Energy= -690.061525 (dE=-0.135E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676874486422E+03 -0.11443E-01 -0.33012E+00 11264 0.341E+00 0.668E-01 DAV: 2 -0.676878513044E+03 -0.40266E-02 -0.73259E-02 13952 0.489E-01 0.306E-01 DAV: 3 -0.676877794629E+03 0.71842E-03 -0.22468E-03 14336 0.104E-01 0.163E-01 DAV: 4 -0.676877706956E+03 0.87673E-04 -0.81859E-04 14240 0.595E-02 0.567E-02 DAV: 5 -0.676877707669E+03 -0.71320E-06 -0.12036E-04 14400 0.257E-02 0.244E-02 DAV: 6 -0.676877704025E+03 0.36439E-05 -0.19773E-05 9984 0.958E-03 95 F= -.69006253E+03 E0= -.69006253E+03 d E =-.145027E-01 curvature: -2.79 expect dE=-0.582E-01 dE for cont linesearch -0.340E-03 ZBRENT: extrapolating opt : 0.8454 next Energy= -690.062880 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676880261763E+03 -0.25541E-02 -0.29383E-01 11520 0.102E+00 0.201E-01 DAV: 2 -0.676880622317E+03 -0.36055E-03 -0.65325E-03 13952 0.146E-01 0.911E-02 DAV: 3 -0.676880559880E+03 0.62437E-04 -0.19830E-04 14336 0.310E-02 0.483E-02 DAV: 4 -0.676880550897E+03 0.89832E-05 -0.73775E-05 14208 0.179E-02 96 F= -.69006291E+03 E0= -.69006291E+03 d E =-.148900E-01 curvature: -2.90 expect dE=-0.813E-01 dE for cont linesearch -0.244E-05 trial: gam= 0.81484 g(F)= 0.262E-01 g(S)= 0.179E-02 ort =-0.449E-03 (trialstep = 0.390E+00) search vector abs. value= 0.186E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676885793014E+03 -0.52331E-02 -0.19351E+00 11264 0.263E+00 0.597E-01 DAV: 2 -0.676889288803E+03 -0.34958E-02 -0.44882E-02 13824 0.391E-01 0.243E-01 DAV: 3 -0.676888919128E+03 0.36967E-03 -0.10398E-03 14624 0.741E-02 0.128E-01 DAV: 4 -0.676888858807E+03 0.60321E-04 -0.57113E-04 13888 0.505E-02 0.373E-02 DAV: 5 -0.676888854853E+03 0.39539E-05 -0.84824E-05 14176 0.237E-02 97 F= -.69007026E+03 E0= -.69007026E+03 d E =-.734772E-02 trial-energy change: -0.007348 1 .order -0.007286 -0.010775 -0.003796 step: 0.5857(harm= 0.6015) dis= 0.01167 next Energy= -690.071225 (dE=-0.831E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676889515628E+03 -0.65682E-03 -0.49034E-01 11328 0.133E+00 0.303E-01 DAV: 2 -0.676890422967E+03 -0.90734E-03 -0.11500E-02 13824 0.197E-01 0.123E-01 DAV: 3 -0.676890330720E+03 0.92247E-04 -0.25777E-04 14592 0.373E-02 0.652E-02 DAV: 4 -0.676890314585E+03 0.16135E-04 -0.14371E-04 13856 0.255E-02 0.189E-02 DAV: 5 -0.676890312734E+03 0.18511E-05 -0.23012E-05 12704 0.126E-02 98 F= -.69007123E+03 E0= -.69007123E+03 d E =-.832022E-02 curvature: -2.01 expect dE=-0.573E-01 dE for cont linesearch -0.138E-05 trial: gam= 1.00068 g(F)= 0.260E-01 g(S)= 0.244E-02 ort = 0.358E-03 (trialstep = 0.370E+00) search vector abs. value= 0.216E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676890290096E+03 0.24490E-04 -0.20415E+00 11264 0.272E+00 0.568E-01 DAV: 2 -0.676893749579E+03 -0.34595E-02 -0.45584E-02 13888 0.399E-01 0.217E-01 DAV: 3 -0.676893480334E+03 0.26925E-03 -0.13337E-03 14624 0.780E-02 0.120E-01 DAV: 4 -0.676893449829E+03 0.30505E-04 -0.52220E-04 14144 0.477E-02 0.444E-02 DAV: 5 -0.676893458022E+03 -0.81928E-05 -0.72198E-05 14016 0.234E-02 99 F= -.69007930E+03 E0= -.69007930E+03 d E =-.806292E-02 trial-energy change: -0.008063 1 .order -0.008107 -0.010663 -0.005550 step: 0.8243(harm= 0.7724) dis= 0.01839 next Energy= -690.082618 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676885648763E+03 0.78011E-02 -0.30680E+00 11264 0.333E+00 0.702E-01 DAV: 2 -0.676890879876E+03 -0.52311E-02 -0.68700E-02 13920 0.490E-01 0.266E-01 DAV: 3 -0.676890482587E+03 0.39729E-03 -0.19912E-03 14624 0.953E-02 0.147E-01 DAV: 4 -0.676890440620E+03 0.41966E-04 -0.78463E-04 14112 0.584E-02 0.542E-02 DAV: 5 -0.676890452451E+03 -0.11830E-04 -0.10871E-04 14080 0.288E-02 0.230E-02 DAV: 6 -0.676890457098E+03 -0.46476E-05 -0.37176E-05 13248 0.127E-02 100 F= -.69008229E+03 E0= -.69008229E+03 d E =-.110554E-01 curvature: -2.84 expect dE=-0.871E-01 dE for cont linesearch -0.424E-04 trial: gam= 1.16230 g(F)= 0.292E-01 g(S)= 0.143E-02 ort =-0.179E-02 (trialstep = 0.313E+00) search vector abs. value= 0.318E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676888694329E+03 0.17581E-02 -0.18352E+00 11264 0.258E+00 0.491E-01 DAV: 2 -0.676891527750E+03 -0.28334E-02 -0.43162E-02 13920 0.384E-01 0.227E-01 DAV: 3 -0.676891273118E+03 0.25463E-03 -0.10387E-03 14432 0.722E-02 0.127E-01 DAV: 4 -0.676891260486E+03 0.12632E-04 -0.55432E-04 13920 0.497E-02 0.400E-02 DAV: 5 -0.676891271764E+03 -0.11278E-04 -0.80640E-05 13920 0.213E-02 0.224E-02 DAV: 6 -0.676891275722E+03 -0.39578E-05 -0.17124E-05 11040 0.833E-03 101 F= -.69008957E+03 E0= -.69008957E+03 d E =-.727820E-02 trial-energy change: -0.007278 1 .order -0.007265 -0.008932 -0.005598 step: 0.8382(harm= 0.8382) dis= 0.02337 next Energy= -690.094252 (dE=-0.120E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676878066545E+03 0.13205E-01 -0.51746E+00 11264 0.434E+00 0.820E-01 DAV: 2 -0.676886024802E+03 -0.79583E-02 -0.12226E-01 13920 0.646E-01 0.380E-01 DAV: 3 -0.676885291511E+03 0.73329E-03 -0.29398E-03 14432 0.122E-01 0.214E-01 DAV: 4 -0.676885241798E+03 0.49714E-04 -0.15863E-03 13920 0.842E-02 0.676E-02 DAV: 5 -0.676885267446E+03 -0.25649E-04 -0.23089E-04 14016 0.358E-02 0.381E-02 DAV: 6 -0.676885275729E+03 -0.82828E-05 -0.51687E-05 13760 0.140E-02 102 F= -.69009436E+03 E0= -.69009436E+03 d E =-.120734E-01 curvature: -4.67 expect dE=-0.215E+00 dE for cont linesearch -0.757E-07 trial: gam= 1.33699 g(F)= 0.444E-01 g(S)= 0.168E-02 ort = 0.718E-04 (trialstep = 0.216E+00) search vector abs. value= 0.614E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676882802534E+03 0.24649E-02 -0.17320E+00 11264 0.250E+00 0.511E-01 DAV: 2 -0.676885279115E+03 -0.24766E-02 -0.41860E-02 13824 0.380E-01 0.219E-01 DAV: 3 -0.676884990696E+03 0.28842E-03 -0.10665E-03 14464 0.716E-02 0.117E-01 DAV: 4 -0.676884965373E+03 0.25323E-04 -0.49835E-04 14208 0.477E-02 0.388E-02 DAV: 5 -0.676884977872E+03 -0.12498E-04 -0.75552E-05 14496 0.201E-02 0.224E-02 DAV: 6 -0.676884981312E+03 -0.34405E-05 -0.14317E-05 9408 0.828E-03 103 F= -.69010283E+03 E0= -.69010283E+03 d E =-.846427E-02 trial-energy change: -0.008464 1 .order -0.008427 -0.009985 -0.006868 step: 0.6927(harm= 0.6927) dis= 0.02643 next Energy= -690.110357 (dE=-0.160E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676862794344E+03 0.22184E-01 -0.84051E+00 11264 0.551E+00 0.112E+00 DAV: 2 -0.676874721429E+03 -0.11927E-01 -0.20396E-01 13824 0.837E-01 0.481E-01 DAV: 3 -0.676873307846E+03 0.14136E-02 -0.51839E-03 14432 0.158E-01 0.258E-01 DAV: 4 -0.676873161179E+03 0.14667E-03 -0.24247E-03 14208 0.105E-01 0.860E-02 DAV: 5 -0.676873204774E+03 -0.43595E-04 -0.36693E-04 14496 0.440E-02 0.500E-02 DAV: 6 -0.676873213216E+03 -0.84417E-05 -0.77117E-05 14048 0.180E-02 104 F= -.69011033E+03 E0= -.69011033E+03 d E =-.159661E-01 curvature: -4.61 expect dE=-0.219E+00 dE for cont linesearch -0.119E-05 trial: gam= 1.11195 g(F)= 0.466E-01 g(S)= 0.870E-03 ort =-0.398E-03 (trialstep = 0.237E+00) search vector abs. value= 0.806E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676867650536E+03 0.55542E-02 -0.26059E+00 11264 0.309E+00 0.614E-01 DAV: 2 -0.676871165217E+03 -0.35147E-02 -0.59983E-02 13888 0.462E-01 0.245E-01 DAV: 3 -0.676870789887E+03 0.37533E-03 -0.18723E-03 14336 0.920E-02 0.134E-01 DAV: 4 -0.676870760928E+03 0.28960E-04 -0.63053E-04 14752 0.533E-02 0.507E-02 DAV: 5 -0.676870778917E+03 -0.17990E-04 -0.87296E-05 15488 0.243E-02 0.237E-02 DAV: 6 -0.676870786753E+03 -0.78363E-05 -0.21497E-05 10016 0.101E-02 105 F= -.69011913E+03 E0= -.69011913E+03 d E =-.880290E-02 trial-energy change: -0.008803 1 .order -0.008744 -0.011168 -0.006319 step: 0.5048(harm= 0.5466) dis= 0.02099 next Energy= -690.122776 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676858253189E+03 0.12526E-01 -0.33099E+00 11264 0.348E+00 0.691E-01 DAV: 2 -0.676862691756E+03 -0.44386E-02 -0.76195E-02 13888 0.520E-01 0.278E-01 DAV: 3 -0.676862200186E+03 0.49157E-03 -0.23643E-03 14336 0.104E-01 0.152E-01 DAV: 4 -0.676862159619E+03 0.40568E-04 -0.80918E-04 14752 0.603E-02 0.573E-02 DAV: 5 -0.676862181397E+03 -0.21778E-04 -0.11425E-04 15840 0.277E-02 0.268E-02 DAV: 6 -0.676862190593E+03 -0.91961E-05 -0.27593E-05 11968 0.110E-02 106 F= -.69012319E+03 E0= -.69012319E+03 d E =-.128635E-01 curvature: -4.60 expect dE=-0.939E-01 dE for cont linesearch -0.662E-04 trial: gam= 0.33544 g(F)= 0.179E-01 g(S)= 0.252E-02 ort = 0.341E-02 (trialstep = 0.291E+00) search vector abs. value= 0.113E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676866491395E+03 -0.43100E-02 -0.56275E-01 11264 0.145E+00 0.378E-01 DAV: 2 -0.676867502727E+03 -0.10113E-02 -0.13082E-02 14336 0.212E-01 0.144E-01 DAV: 3 -0.676867376344E+03 0.12638E-03 -0.38189E-04 14464 0.440E-02 0.746E-02 DAV: 4 -0.676867350741E+03 0.25603E-04 -0.17510E-04 14016 0.309E-02 0.222E-02 DAV: 5 -0.676867350151E+03 0.59047E-06 -0.34699E-05 13824 0.144E-02 107 F= -.69012828E+03 E0= -.69012828E+03 d E =-.508664E-02 trial-energy change: -0.005087 1 .order -0.005064 -0.006275 -0.003853 step: 0.7534(harm= 0.7534) dis= 0.01091 next Energy= -690.131319 (dE=-0.813E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676868367557E+03 -0.10168E-02 -0.14219E+00 11264 0.231E+00 0.600E-01 DAV: 2 -0.676870916214E+03 -0.25487E-02 -0.33083E-02 14336 0.338E-01 0.230E-01 DAV: 3 -0.676870587013E+03 0.32920E-03 -0.95123E-04 14464 0.697E-02 0.120E-01 DAV: 4 -0.676870515526E+03 0.71488E-04 -0.45037E-04 13952 0.501E-02 0.348E-02 DAV: 5 -0.676870513478E+03 0.20477E-05 -0.92901E-05 14496 0.236E-02 108 F= -.69013132E+03 E0= -.69013132E+03 d E =-.812336E-02 curvature: -1.98 expect dE=-0.869E-01 dE for cont linesearch -0.203E-06 trial: gam= 2.25263 g(F)= 0.421E-01 g(S)= 0.180E-02 ort =-0.108E-03 (trialstep = 0.703E-01) search vector abs. value= 0.619E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676874166553E+03 -0.36510E-02 -0.18556E-01 11584 0.821E-01 0.120E-01 DAV: 2 -0.676874472317E+03 -0.30576E-03 -0.40141E-03 13824 0.117E-01 0.594E-02 DAV: 3 -0.676874452770E+03 0.19547E-04 -0.88949E-05 14368 0.211E-02 0.343E-02 DAV: 4 -0.676874449803E+03 0.29666E-05 -0.44755E-05 13824 0.149E-02 109 F= -.69013429E+03 E0= -.69013429E+03 d E =-.297760E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002978 1 .order -0.002950 -0.003066 -0.002834 step: 0.2810(harm= 0.9280) dis= 0.00965 next Energy= -690.151565 (dE=-0.202E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676882779175E+03 -0.83264E-02 -0.16693E+00 11264 0.246E+00 0.358E-01 DAV: 2 -0.676885422214E+03 -0.26430E-02 -0.35503E-02 13856 0.351E-01 0.183E-01 DAV: 3 -0.676885233574E+03 0.18864E-03 -0.84773E-04 14336 0.639E-02 0.103E-01 DAV: 4 -0.676885214520E+03 0.19054E-04 -0.39998E-04 13984 0.432E-02 0.403E-02 DAV: 5 -0.676885215750E+03 -0.12298E-05 -0.58747E-05 14432 0.204E-02 110 F= -.69014218E+03 E0= -.69014218E+03 d E =-.108616E-01 curvature: -2.84 expect dE=-0.942E-01 dE for cont linesearch -0.515E-02 ZBRENT: increasing intervall opt : 0.7025 next Energy= -690.153427 (dE=-0.221E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676892006310E+03 -0.67918E-02 -0.66724E+00 11264 0.492E+00 0.711E-01 DAV: 2 -0.676902669511E+03 -0.10663E-01 -0.14167E-01 13856 0.700E-01 0.362E-01 DAV: 3 -0.676901919676E+03 0.74984E-03 -0.33791E-03 14336 0.127E-01 0.204E-01 DAV: 4 -0.676901849176E+03 0.70500E-04 -0.15408E-03 13984 0.847E-02 0.793E-02 DAV: 5 -0.676901863582E+03 -0.14406E-04 -0.22875E-04 15552 0.399E-02 0.299E-02 DAV: 6 -0.676901868774E+03 -0.51915E-05 -0.50430E-05 13696 0.133E-02 111 F= -.69015305E+03 E0= -.69015305E+03 d E =-.217297E-01 curvature: -6.20 expect dE=-0.229E+00 dE for cont linesearch -0.304E-02 ZBRENT: increasing intervall opt : 1.5456 next Energy= -690.154188 (dE=-0.229E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676875431231E+03 0.26432E-01 -0.26707E+01 11264 0.985E+00 0.141E+00 DAV: 2 -0.676918432781E+03 -0.43002E-01 -0.56662E-01 13856 0.140E+00 0.725E-01 DAV: 3 -0.676915358133E+03 0.30746E-02 -0.13978E-02 14368 0.257E-01 0.405E-01 DAV: 4 -0.676915059029E+03 0.29910E-03 -0.60782E-03 13920 0.168E-01 0.158E-01 DAV: 5 -0.676915134285E+03 -0.75256E-04 -0.90774E-04 15776 0.794E-02 0.590E-02 DAV: 6 -0.676915164342E+03 -0.30057E-04 -0.19389E-04 13824 0.261E-02 0.339E-02 DAV: 7 -0.676915153642E+03 0.10700E-04 -0.27165E-05 11968 0.142E-02 0.150E-02 DAV: 8 -0.676915151994E+03 0.16474E-05 -0.86993E-06 9152 0.713E-03 112 F= -.69015469E+03 E0= -.69015469E+03 d E =-.233758E-01 curvature: -2.33 expect dE=-0.277E+00 dE for cont linesearch -0.793E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1625 next Energy= -690.157473 (dE=-0.262E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676904337681E+03 0.10816E-01 -0.55138E+00 11264 0.448E+00 0.649E-01 DAV: 2 -0.676913126648E+03 -0.87890E-02 -0.11837E-01 13856 0.640E-01 0.329E-01 DAV: 3 -0.676912519696E+03 0.60695E-03 -0.27316E-03 14368 0.115E-01 0.190E-01 DAV: 4 -0.676912462547E+03 0.57148E-04 -0.13303E-03 13920 0.793E-02 0.743E-02 DAV: 5 -0.676912486086E+03 -0.23539E-04 -0.19838E-04 15520 0.368E-02 0.284E-02 DAV: 6 -0.676912499210E+03 -0.13123E-04 -0.45160E-05 13440 0.126E-02 0.155E-02 DAV: 7 -0.676912500212E+03 -0.10019E-05 -0.57204E-06 8288 0.709E-03 113 F= -.69015734E+03 E0= -.69015734E+03 d E =-.260215E-01 curvature: -8.17 expect dE=-0.561E+00 dE for cont linesearch -0.333E-05 trial: gam= 1.32051 g(F)= 0.676E-01 g(S)= 0.112E-02 ort = 0.503E-03 (trialstep = 0.155E+00) search vector abs. value= 0.115E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676919711008E+03 -0.72118E-02 -0.17514E+00 11264 0.252E+00 0.406E-01 DAV: 2 -0.676922767134E+03 -0.30561E-02 -0.36538E-02 13952 0.353E-01 0.207E-01 DAV: 3 -0.676922552464E+03 0.21467E-03 -0.84414E-04 14464 0.650E-02 0.120E-01 DAV: 4 -0.676922525068E+03 0.27395E-04 -0.44693E-04 13888 0.475E-02 0.353E-02 DAV: 5 -0.676922528120E+03 -0.30524E-05 -0.74113E-05 14080 0.212E-02 114 F= -.69016665E+03 E0= -.69016665E+03 d E =-.930955E-02 trial-energy change: -0.009310 1 .order -0.009308 -0.010783 -0.007834 step: 0.5686(harm= 0.5686) dis= 0.03014 next Energy= -690.177053 (dE=-0.197E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676914666540E+03 0.78585E-02 -0.12369E+01 11264 0.670E+00 0.108E+00 DAV: 2 -0.676936499968E+03 -0.21833E-01 -0.25903E-01 13952 0.940E-01 0.549E-01 DAV: 3 -0.676935011577E+03 0.14884E-02 -0.59992E-03 14432 0.173E-01 0.324E-01 DAV: 4 -0.676934834637E+03 0.17694E-03 -0.31350E-03 13920 0.126E-01 0.966E-02 DAV: 5 -0.676934866045E+03 -0.31408E-04 -0.53497E-04 14144 0.569E-02 0.415E-02 DAV: 6 -0.676934869312E+03 -0.32671E-05 -0.11750E-04 13728 0.212E-02 0.255E-02 DAV: 7 -0.676934862558E+03 0.67538E-05 -0.11217E-05 9056 0.996E-03 115 F= -.69017709E+03 E0= -.69017709E+03 d E =-.197554E-01 curvature: -4.71 expect dE=-0.300E+00 dE for cont linesearch -0.508E-07 trial: gam= 0.93512 g(F)= 0.604E-01 g(S)= 0.330E-02 ort =-0.111E-03 (trialstep = 0.238E+00) search vector abs. value= 0.107E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676939489679E+03 -0.46204E-02 -0.31894E+00 11264 0.340E+00 0.554E-01 DAV: 2 -0.676944811085E+03 -0.53214E-02 -0.64065E-02 13792 0.467E-01 0.269E-01 DAV: 3 -0.676944535610E+03 0.27547E-03 -0.15273E-03 14656 0.883E-02 0.155E-01 DAV: 4 -0.676944521904E+03 0.13706E-04 -0.76115E-04 14080 0.613E-02 0.544E-02 DAV: 5 -0.676944528628E+03 -0.67239E-05 -0.13443E-04 14976 0.314E-02 0.213E-02 DAV: 6 -0.676944530486E+03 -0.18580E-05 -0.32728E-05 12832 0.117E-02 116 F= -.69019068E+03 E0= -.69019068E+03 d E =-.135888E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013589 1 .order -0.013595 -0.015133 -0.012058 step: 0.9524(harm= 1.1718) dis= 0.05493 next Energy= -690.214331 (dE=-0.372E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676909271763E+03 0.35257E-01 -0.28689E+01 11264 0.102E+01 0.165E+00 DAV: 2 -0.676957492593E+03 -0.48221E-01 -0.58210E-01 13792 0.141E+00 0.812E-01 DAV: 3 -0.676955090764E+03 0.24018E-02 -0.13520E-02 14656 0.263E-01 0.477E-01 DAV: 4 -0.676954960099E+03 0.13066E-03 -0.69068E-03 14080 0.186E-01 0.168E-01 DAV: 5 -0.676955012233E+03 -0.52134E-04 -0.12481E-03 15008 0.955E-02 0.642E-02 DAV: 6 -0.676955024572E+03 -0.12340E-04 -0.30236E-04 13856 0.351E-02 0.414E-02 DAV: 7 -0.676955004729E+03 0.19843E-04 -0.32655E-05 13760 0.165E-02 0.199E-02 DAV: 8 -0.676954997066E+03 0.76633E-05 -0.18840E-05 10112 0.141E-02 117 F= -.69021303E+03 E0= -.69021303E+03 d E =-.359422E-01 curvature: -9.31 expect dE=-0.103E+01 dE for cont linesearch -0.124E-02 trial: gam= 1.54426 g(F)= 0.102E+00 g(S)= 0.867E-02 ort = 0.119E-01 (trialstep = 0.151E+00) search vector abs. value= 0.270E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676959110936E+03 -0.41062E-02 -0.33421E+00 11328 0.346E+00 0.591E-01 DAV: 2 -0.676964031973E+03 -0.49210E-02 -0.67651E-02 13760 0.478E-01 0.266E-01 DAV: 3 -0.676963725862E+03 0.30611E-03 -0.17738E-03 14464 0.950E-02 0.145E-01 DAV: 4 -0.676963748218E+03 -0.22356E-04 -0.71837E-04 13952 0.588E-02 0.522E-02 DAV: 5 -0.676963767963E+03 -0.19745E-04 -0.11020E-04 15840 0.265E-02 0.214E-02 DAV: 6 -0.676963774433E+03 -0.64703E-05 -0.19338E-05 10752 0.919E-03 118 F= -.69023070E+03 E0= -.69023070E+03 d E =-.176633E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017663 1 .order -0.017646 -0.019518 -0.015774 step: 0.6040(harm= 0.7872) dis= 0.05860 next Energy= -690.263911 (dE=-0.509E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676925042816E+03 0.38725E-01 -0.30089E+01 11264 0.104E+01 0.181E+00 DAV: 2 -0.676969620294E+03 -0.44577E-01 -0.62080E-01 13824 0.144E+00 0.794E-01 DAV: 3 -0.676966915772E+03 0.27045E-02 -0.15824E-02 14496 0.286E-01 0.430E-01 DAV: 4 -0.676967089414E+03 -0.17364E-03 -0.65466E-03 14016 0.178E-01 0.153E-01 DAV: 5 -0.676967228585E+03 -0.13917E-03 -0.10220E-03 15744 0.806E-02 0.648E-02 DAV: 6 -0.676967268975E+03 -0.40390E-04 -0.19257E-04 13856 0.284E-02 0.356E-02 DAV: 7 -0.676967268996E+03 -0.21144E-07 -0.30401E-05 13024 0.150E-02 119 F= -.69026085E+03 E0= -.69026085E+03 d E =-.478169E-01 curvature: -7.53 expect dE=-0.655E+00 dE for cont linesearch -0.217E-02 ZBRENT: extrapolating opt : 0.7689 next Energy= -690.263150 (dE=-0.501E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676953997086E+03 0.13272E-01 -0.39924E+00 11328 0.378E+00 0.647E-01 DAV: 2 -0.676959903410E+03 -0.59063E-02 -0.81881E-02 13824 0.525E-01 0.292E-01 DAV: 3 -0.676959529896E+03 0.37351E-03 -0.21659E-03 14464 0.105E-01 0.160E-01 DAV: 4 -0.676959551254E+03 -0.21358E-04 -0.85443E-04 14016 0.651E-02 0.585E-02 DAV: 5 -0.676959575074E+03 -0.23820E-04 -0.14136E-04 15680 0.303E-02 0.238E-02 DAV: 6 -0.676959581981E+03 -0.69074E-05 -0.26385E-05 12480 0.108E-02 120 F= -.69026283E+03 E0= -.69026283E+03 d E =-.497930E-01 curvature: -7.97 expect dE=-0.125E+01 dE for cont linesearch -0.399E-04 trial: gam= 1.72302 g(F)= 0.146E+00 g(S)= 0.103E-01 ort =-0.367E-02 (trialstep = 0.909E-01) search vector abs. value= 0.815E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676956658959E+03 0.29161E-02 -0.33014E+00 11328 0.343E+00 0.553E-01 DAV: 2 -0.676961048465E+03 -0.43895E-02 -0.65768E-02 13792 0.469E-01 0.270E-01 DAV: 3 -0.676960725720E+03 0.32275E-03 -0.17467E-03 14368 0.935E-02 0.148E-01 DAV: 4 -0.676960754276E+03 -0.28556E-04 -0.72218E-04 14528 0.585E-02 0.550E-02 DAV: 5 -0.676960776724E+03 -0.22448E-04 -0.11017E-04 15840 0.267E-02 0.212E-02 DAV: 6 -0.676960782924E+03 -0.61996E-05 -0.19300E-05 11328 0.899E-03 121 F= -.69027565E+03 E0= -.69027565E+03 d E =-.128258E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012826 1 .order -0.012796 -0.013651 -0.011941 step: 0.3634(harm= 0.7256) dis= 0.06316 next Energy= -690.317337 (dE=-0.545E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676916962391E+03 0.43814E-01 -0.29696E+01 11264 0.103E+01 0.169E+00 DAV: 2 -0.676956079743E+03 -0.39117E-01 -0.60190E-01 13792 0.142E+00 0.805E-01 DAV: 3 -0.676953127875E+03 0.29519E-02 -0.15583E-02 14368 0.282E-01 0.439E-01 DAV: 4 -0.676953326879E+03 -0.19900E-03 -0.67759E-03 14528 0.179E-01 0.161E-01 DAV: 5 -0.676953466450E+03 -0.13957E-03 -0.10133E-03 15520 0.804E-02 0.646E-02 DAV: 6 -0.676953504868E+03 -0.38418E-04 -0.19163E-04 13888 0.275E-02 0.340E-02 DAV: 7 -0.676953506727E+03 -0.18588E-05 -0.32853E-05 12448 0.153E-02 122 F= -.69030286E+03 E0= -.69030286E+03 d E =-.400371E-01 curvature: -13.27 expect dE=-0.211E+01 dE for cont linesearch -0.719E-02 ZBRENT: increasing intervall opt : 0.9085 next Energy= -690.303650 (dE=-0.408E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676721206943E+03 0.23230E+00 -0.11863E+02 11264 0.206E+01 0.350E+00 DAV: 2 -0.676878159268E+03 -0.15695E+00 -0.25140E+00 13824 0.288E+00 0.160E+00 DAV: 3 -0.676865930580E+03 0.12229E-01 -0.63543E-02 14336 0.572E-01 0.871E-01 DAV: 4 -0.676866484154E+03 -0.55357E-03 -0.28252E-02 14176 0.367E-01 0.319E-01 DAV: 5 -0.676866993499E+03 -0.50934E-03 -0.44978E-03 15776 0.164E-01 0.135E-01 DAV: 6 -0.676867147101E+03 -0.15360E-03 -0.78691E-04 13856 0.558E-02 0.702E-02 DAV: 7 -0.676867151452E+03 -0.43514E-05 -0.13561E-04 14368 0.314E-02 0.290E-02 DAV: 8 -0.676867157871E+03 -0.64189E-05 -0.39022E-05 13536 0.172E-02 123 F= -.69028207E+03 E0= -.69028207E+03 d E =-.192378E-01 curvature: -1.45 expect dE=-0.718E+00 dE for cont linesearch -0.510E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5171 next Energy= -690.307970 (dE=-0.451E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676865408799E+03 0.17427E-02 -0.61266E+01 11264 0.148E+01 0.231E+00 DAV: 2 -0.676947371601E+03 -0.81963E-01 -0.12204E+00 13824 0.202E+00 0.120E+00 DAV: 3 -0.676940302733E+03 0.70689E-02 -0.37657E-02 14336 0.420E-01 0.679E-01 DAV: 4 -0.676940394009E+03 -0.91276E-04 -0.11950E-02 14592 0.240E-01 0.286E-01 DAV: 5 -0.676940745830E+03 -0.35182E-03 -0.21464E-03 15616 0.117E-01 0.929E-02 DAV: 6 -0.676940762011E+03 -0.16181E-04 -0.39402E-04 13984 0.406E-02 0.468E-02 DAV: 7 -0.676940745532E+03 0.16479E-04 -0.69812E-05 14016 0.208E-02 0.203E-02 DAV: 8 -0.676940740906E+03 0.46261E-05 -0.14956E-05 9728 0.114E-02 124 F= -.69030916E+03 E0= -.69030916E+03 d E =-.463289E-01 curvature: -1.45 expect dE=-0.294E+00 dE for cont linesearch -0.456E-04 trial: gam= 0.49072 g(F)= 0.195E+00 g(S)= 0.747E-02 ort = 0.160E-01 (trialstep = 0.176E+00) search vector abs. value= 0.218E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676957547469E+03 -0.16802E-01 -0.33382E+00 11328 0.348E+00 0.745E-01 DAV: 2 -0.676962693731E+03 -0.51463E-02 -0.70574E-02 14048 0.491E-01 0.365E-01 DAV: 3 -0.676962143200E+03 0.55053E-03 -0.24029E-03 14848 0.112E-01 0.202E-01 DAV: 4 -0.676962048212E+03 0.94988E-04 -0.96080E-04 14208 0.731E-02 0.676E-02 DAV: 5 -0.676962050668E+03 -0.24554E-05 -0.20749E-04 15872 0.389E-02 0.305E-02 DAV: 6 -0.676962050643E+03 0.24593E-07 -0.54527E-05 13760 0.158E-02 125 F= -.69033952E+03 E0= -.69033952E+03 d E =-.303680E-01 trial-energy change: -0.030368 1 .order -0.030419 -0.037060 -0.023778 step: 0.4913(harm= 0.4913) dis= 0.04381 next Energy= -690.360858 (dE=-0.517E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676953394975E+03 0.86557E-02 -0.10685E+01 11264 0.622E+00 0.133E+00 DAV: 2 -0.676969907359E+03 -0.16512E-01 -0.22645E-01 14016 0.879E-01 0.650E-01 DAV: 3 -0.676968157706E+03 0.17497E-02 -0.75062E-03 14848 0.199E-01 0.361E-01 DAV: 4 -0.676967827769E+03 0.32994E-03 -0.30571E-03 14176 0.132E-01 0.121E-01 DAV: 5 -0.676967821817E+03 0.59518E-05 -0.69797E-04 15808 0.715E-02 0.546E-02 DAV: 6 -0.676967814930E+03 0.68875E-05 -0.17570E-04 13856 0.286E-02 0.354E-02 DAV: 7 -0.676967799459E+03 0.15471E-04 -0.16393E-05 10528 0.142E-02 0.184E-02 DAV: 8 -0.676967791948E+03 0.75110E-05 -0.18034E-05 10464 0.137E-02 126 F= -.69036107E+03 E0= -.69036107E+03 d E =-.519113E-01 curvature: -2.55 expect dE=-0.293E+00 dE for cont linesearch -0.145E-04 trial: gam= 0.62886 g(F)= 0.103E+00 g(S)= 0.118E-01 ort = 0.352E-02 (trialstep = 0.239E+00) search vector abs. value= 0.982E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676986379654E+03 -0.18580E-01 -0.30205E+00 11264 0.329E+00 0.801E-01 DAV: 2 -0.676990787434E+03 -0.44078E-02 -0.61168E-02 14080 0.461E-01 0.369E-01 DAV: 3 -0.676990211064E+03 0.57637E-03 -0.22147E-03 14336 0.108E-01 0.210E-01 DAV: 4 -0.676990100583E+03 0.11048E-03 -0.99637E-04 14016 0.725E-02 0.630E-02 DAV: 5 -0.676990092780E+03 0.78035E-05 -0.15856E-04 15456 0.354E-02 0.262E-02 DAV: 6 -0.676990092309E+03 0.47119E-06 -0.56131E-05 13344 0.151E-02 127 F= -.69038343E+03 E0= -.69038343E+03 d E =-.223625E-01 trial-energy change: -0.022363 1 .order -0.022345 -0.028017 -0.016673 step: 0.5906(harm= 0.5906) dis= 0.03674 next Energy= -690.395666 (dE=-0.346E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676994504695E+03 -0.44119E-02 -0.65198E+00 11264 0.484E+00 0.117E+00 DAV: 2 -0.677004152265E+03 -0.96476E-02 -0.13264E-01 14048 0.679E-01 0.539E-01 DAV: 3 -0.677002913175E+03 0.12391E-02 -0.47561E-03 14336 0.158E-01 0.306E-01 DAV: 4 -0.677002667359E+03 0.24582E-03 -0.21409E-03 14048 0.107E-01 0.933E-02 DAV: 5 -0.677002649235E+03 0.18124E-04 -0.35005E-04 15424 0.534E-02 0.384E-02 DAV: 6 -0.677002648462E+03 0.77305E-06 -0.12613E-04 13856 0.230E-02 0.260E-02 DAV: 7 -0.677002641399E+03 0.70632E-05 -0.10145E-05 8992 0.947E-03 128 F= -.69039566E+03 E0= -.69039566E+03 d E =-.345958E-01 curvature: -2.47 expect dE=-0.264E+00 dE for cont linesearch -0.206E-06 trial: gam= 0.96029 g(F)= 0.105E+00 g(S)= 0.206E-02 ort =-0.286E-03 (trialstep = 0.300E+00) search vector abs. value= 0.101E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677020481486E+03 -0.17833E-01 -0.46913E+00 11264 0.410E+00 0.877E-01 DAV: 2 -0.677028051498E+03 -0.75700E-02 -0.10045E-01 14208 0.585E-01 0.410E-01 DAV: 3 -0.677027080770E+03 0.97073E-03 -0.32573E-03 14624 0.141E-01 0.213E-01 DAV: 4 -0.677026983246E+03 0.97524E-04 -0.12846E-03 13984 0.753E-02 0.707E-02 DAV: 5 -0.677026983970E+03 -0.72392E-06 -0.19416E-04 15872 0.363E-02 0.292E-02 DAV: 6 -0.677026986278E+03 -0.23079E-05 -0.32018E-05 13248 0.120E-02 129 F= -.69041929E+03 E0= -.69041929E+03 d E =-.236263E-01 trial-energy change: -0.023626 1 .order -0.023461 -0.031934 -0.014989 step: 0.5408(harm= 0.5661) dis= 0.03570 next Energy= -690.425373 (dE=-0.297E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677030046004E+03 -0.30620E-02 -0.30059E+00 11328 0.329E+00 0.703E-01 DAV: 2 -0.677034969361E+03 -0.49234E-02 -0.64946E-02 14208 0.470E-01 0.330E-01 DAV: 3 -0.677034348518E+03 0.62084E-03 -0.20762E-03 14624 0.113E-01 0.174E-01 DAV: 4 -0.677034282899E+03 0.65619E-04 -0.84692E-04 13984 0.614E-02 0.576E-02 DAV: 5 -0.677034281508E+03 0.13915E-05 -0.12972E-04 16032 0.302E-02 0.236E-02 DAV: 6 -0.677034282647E+03 -0.11392E-05 -0.21811E-05 12224 0.995E-03 130 F= -.69042574E+03 E0= -.69042574E+03 d E =-.300749E-01 curvature: -2.67 expect dE=-0.183E+00 dE for cont linesearch -0.226E-04 trial: gam= 0.54739 g(F)= 0.639E-01 g(S)= 0.449E-02 ort = 0.293E-02 (trialstep = 0.348E+00) search vector abs. value= 0.375E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677042410731E+03 -0.81292E-02 -0.27762E+00 11328 0.319E+00 0.795E-01 DAV: 2 -0.677047252376E+03 -0.48416E-02 -0.63365E-02 14176 0.463E-01 0.431E-01 DAV: 3 -0.677046630044E+03 0.62233E-03 -0.17570E-03 14784 0.104E-01 0.233E-01 DAV: 4 -0.677046570010E+03 0.60034E-04 -0.10711E-03 14176 0.734E-02 0.575E-02 DAV: 5 -0.677046562135E+03 0.78757E-05 -0.19221E-04 14784 0.360E-02 0.243E-02 DAV: 6 -0.677046563421E+03 -0.12865E-05 -0.39062E-05 13312 0.120E-02 131 F= -.69044359E+03 E0= -.69044359E+03 d E =-.178547E-01 trial-energy change: -0.017855 1 .order -0.017841 -0.024400 -0.011282 step: 0.6482(harm= 0.6482) dis= 0.02580 next Energy= -690.448431 (dE=-0.227E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043634260E+03 0.29279E-02 -0.20532E+00 11328 0.275E+00 0.686E-01 DAV: 2 -0.677047221699E+03 -0.35874E-02 -0.46908E-02 14176 0.398E-01 0.373E-01 DAV: 3 -0.677046759706E+03 0.46199E-03 -0.12968E-03 14784 0.897E-02 0.203E-01 DAV: 4 -0.677046713128E+03 0.46578E-04 -0.80446E-04 14208 0.640E-02 0.497E-02 DAV: 5 -0.677046706774E+03 0.63539E-05 -0.14779E-04 14752 0.317E-02 0.212E-02 DAV: 6 -0.677046707709E+03 -0.93439E-06 -0.29945E-05 12896 0.105E-02 132 F= -.69044839E+03 E0= -.69044839E+03 d E =-.226534E-01 curvature: -1.73 expect dE=-0.129E+00 dE for cont linesearch -0.302E-06 trial: gam= 1.11372 g(F)= 0.712E-01 g(S)= 0.294E-02 ort =-0.255E-03 (trialstep = 0.284E+00) search vector abs. value= 0.538E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677058412059E+03 -0.11705E-01 -0.31724E+00 11264 0.338E+00 0.724E-01 DAV: 2 -0.677063659412E+03 -0.52474E-02 -0.70904E-02 14112 0.490E-01 0.285E-01 DAV: 3 -0.677063028085E+03 0.63133E-03 -0.18817E-03 14560 0.102E-01 0.163E-01 DAV: 4 -0.677062915035E+03 0.11305E-03 -0.11488E-03 13984 0.769E-02 0.532E-02 DAV: 5 -0.677062907774E+03 0.72616E-05 -0.18550E-04 15168 0.358E-02 0.256E-02 DAV: 6 -0.677062907842E+03 -0.68052E-07 -0.49670E-05 13440 0.136E-02 133 F= -.69046467E+03 E0= -.69046467E+03 d E =-.162779E-01 trial-energy change: -0.016278 1 .order -0.016235 -0.021003 -0.011468 step: 0.6075(harm= 0.6261) dis= 0.02936 next Energy= -690.471253 (dE=-0.229E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677064169959E+03 -0.12622E-02 -0.41014E+00 11264 0.385E+00 0.822E-01 DAV: 2 -0.677070960946E+03 -0.67910E-02 -0.91673E-02 14112 0.557E-01 0.323E-01 DAV: 3 -0.677070131069E+03 0.82988E-03 -0.24048E-03 14624 0.116E-01 0.184E-01 DAV: 4 -0.677069976045E+03 0.15502E-03 -0.14799E-03 14048 0.884E-02 0.599E-02 DAV: 5 -0.677069965119E+03 0.10927E-04 -0.24830E-04 14944 0.416E-02 0.294E-02 DAV: 6 -0.677069963816E+03 0.13030E-05 -0.66575E-05 13632 0.160E-02 134 F= -.69047160E+03 E0= -.69047160E+03 d E =-.232072E-01 curvature: -2.27 expect dE=-0.133E+00 dE for cont linesearch -0.220E-04 trial: gam= 0.72814 g(F)= 0.574E-01 g(S)= 0.981E-03 ort = 0.228E-02 (trialstep = 0.349E+00) search vector abs. value= 0.347E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677081138208E+03 -0.11173E-01 -0.33618E+00 11264 0.350E+00 0.885E-01 DAV: 2 -0.677087705390E+03 -0.65672E-02 -0.81787E-02 14336 0.528E-01 0.446E-01 DAV: 3 -0.677087022420E+03 0.68297E-03 -0.23852E-03 14688 0.115E-01 0.245E-01 DAV: 4 -0.677086959006E+03 0.63414E-04 -0.10230E-03 14144 0.689E-02 0.714E-02 DAV: 5 -0.677086956127E+03 0.28794E-05 -0.17412E-04 15872 0.352E-02 0.238E-02 DAV: 6 -0.677086954135E+03 0.19917E-05 -0.30937E-05 13152 0.106E-02 135 F= -.69048499E+03 E0= -.69048499E+03 d E =-.133877E-01 trial-energy change: -0.013388 1 .order -0.013307 -0.020965 -0.005649 step: 0.4723(harm= 0.4776) dis= 0.01815 next Energy= -690.485989 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677088578921E+03 -0.16228E-02 -0.42127E-01 11456 0.124E+00 0.316E-01 DAV: 2 -0.677089400026E+03 -0.82111E-03 -0.10287E-02 14336 0.188E-01 0.156E-01 DAV: 3 -0.677089315354E+03 0.84672E-04 -0.30125E-04 14656 0.408E-02 0.843E-02 DAV: 4 -0.677089306857E+03 0.84969E-05 -0.12553E-04 14144 0.245E-02 0.246E-02 DAV: 5 -0.677089305482E+03 0.13750E-05 -0.19032E-05 10144 0.127E-02 136 F= -.69048604E+03 E0= -.69048604E+03 d E =-.144392E-01 curvature: -1.38 expect dE=-0.471E-01 dE for cont linesearch -0.162E-05 trial: gam= 0.62185 g(F)= 0.316E-01 g(S)= 0.265E-02 ort = 0.640E-03 (trialstep = 0.374E+00) search vector abs. value= 0.169E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677089360457E+03 -0.53600E-04 -0.19938E+00 11264 0.263E+00 0.533E-01 DAV: 2 -0.677093285708E+03 -0.39253E-02 -0.46428E-02 14176 0.391E-01 0.187E-01 DAV: 3 -0.677093047326E+03 0.23838E-03 -0.91362E-04 14464 0.708E-02 0.102E-01 DAV: 4 -0.677093027679E+03 0.19648E-04 -0.47906E-04 14080 0.470E-02 0.337E-02 DAV: 5 -0.677093036381E+03 -0.87025E-05 -0.68624E-05 14176 0.198E-02 137 F= -.69049656E+03 E0= -.69049656E+03 d E =-.105213E-01 trial-energy change: -0.010521 1 .order -0.010559 -0.012933 -0.008184 step: 1.0174(harm= 1.0174) dis= 0.02651 next Energy= -690.503650 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677077435220E+03 0.15592E-01 -0.59209E+00 11264 0.453E+00 0.926E-01 DAV: 2 -0.677089104087E+03 -0.11669E-01 -0.13804E-01 14144 0.675E-01 0.324E-01 DAV: 3 -0.677088405671E+03 0.69842E-03 -0.26888E-03 14464 0.122E-01 0.176E-01 DAV: 4 -0.677088355120E+03 0.50550E-04 -0.14304E-03 14080 0.813E-02 0.577E-02 DAV: 5 -0.677088378167E+03 -0.23047E-04 -0.20563E-04 14144 0.343E-02 0.306E-02 DAV: 6 -0.677088385200E+03 -0.70327E-05 -0.44461E-05 13536 0.134E-02 138 F= -.69050351E+03 E0= -.69050351E+03 d E =-.174681E-01 curvature: -2.49 expect dE=-0.185E+00 dE for cont linesearch -0.191E-05 trial: gam= 2.16128 g(F)= 0.725E-01 g(S)= 0.179E-02 ort =-0.361E-03 (trialstep = 0.985E-01) search vector abs. value= 0.863E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677088893330E+03 -0.51516E-03 -0.76711E-01 11392 0.161E+00 0.268E-01 DAV: 2 -0.677090413742E+03 -0.15204E-02 -0.17645E-02 13888 0.239E-01 0.115E-01 DAV: 3 -0.677090343375E+03 0.70367E-04 -0.30529E-04 14464 0.378E-02 0.679E-02 DAV: 4 -0.677090339366E+03 0.40085E-05 -0.19884E-04 14048 0.302E-02 0.211E-02 DAV: 5 -0.677090342666E+03 -0.33000E-05 -0.30455E-05 13408 0.136E-02 139 F= -.69051009E+03 E0= -.69051009E+03 d E =-.658651E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006587 1 .order -0.006583 -0.007239 -0.005926 step: 0.3939(harm= 0.5430) dis= 0.02238 next Energy= -690.523464 (dE=-0.200E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677075253388E+03 0.15086E-01 -0.68936E+00 11264 0.483E+00 0.804E-01 DAV: 2 -0.677088790078E+03 -0.13537E-01 -0.15805E-01 13856 0.717E-01 0.347E-01 DAV: 3 -0.677088122109E+03 0.66797E-03 -0.27114E-03 14400 0.113E-01 0.204E-01 DAV: 4 -0.677088067579E+03 0.54531E-04 -0.18159E-03 14048 0.910E-02 0.629E-02 DAV: 5 -0.677088086658E+03 -0.19079E-04 -0.27623E-04 13888 0.409E-02 0.308E-02 DAV: 6 -0.677088097641E+03 -0.10983E-04 -0.72326E-05 13824 0.166E-02 0.185E-02 DAV: 7 -0.677088096722E+03 0.91898E-06 -0.60103E-06 8704 0.711E-03 140 F= -.69052165E+03 E0= -.69052165E+03 d E =-.181410E-01 curvature: -2.83 expect dE=-0.664E-01 dE for cont linesearch -0.108E-02 ZBRENT: extrapolating opt : 0.5218 next Energy= -690.522810 (dE=-0.193E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677080917968E+03 0.71797E-02 -0.12934E+00 11328 0.209E+00 0.346E-01 DAV: 2 -0.677083459824E+03 -0.25419E-02 -0.29685E-02 13856 0.311E-01 0.151E-01 DAV: 3 -0.677083332250E+03 0.12757E-03 -0.51951E-04 14432 0.495E-02 0.895E-02 DAV: 4 -0.677083320597E+03 0.11653E-04 -0.34632E-04 14048 0.400E-02 0.280E-02 DAV: 5 -0.677083325127E+03 -0.45301E-05 -0.52870E-05 13824 0.180E-02 141 F= -.69052281E+03 E0= -.69052281E+03 d E =-.193061E-01 curvature: -3.04 expect dE=-0.985E-01 dE for cont linesearch -0.184E-06 trial: gam= 0.41725 g(F)= 0.283E-01 g(S)= 0.416E-02 ort = 0.229E-03 (trialstep = 0.183E+00) search vector abs. value= 0.183E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677088303642E+03 -0.49830E-02 -0.62110E-01 11328 0.145E+00 0.267E-01 DAV: 2 -0.677089509995E+03 -0.12064E-02 -0.14525E-02 14208 0.218E-01 0.130E-01 DAV: 3 -0.677089442427E+03 0.67569E-04 -0.29084E-04 14432 0.357E-02 0.770E-02 DAV: 4 -0.677089434341E+03 0.80854E-05 -0.17703E-04 13984 0.295E-02 0.207E-02 DAV: 5 -0.677089433936E+03 0.40475E-06 -0.30002E-05 13664 0.132E-02 142 F= -.69052811E+03 E0= -.69052811E+03 d E =-.530047E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005300 1 .order -0.005292 -0.005958 -0.004626 step: 0.7326(harm= 0.8194) dis= 0.01677 next Energy= -690.536140 (dE=-0.133E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677089696065E+03 -0.26172E-03 -0.55945E+00 11264 0.435E+00 0.788E-01 DAV: 2 -0.677100532181E+03 -0.10836E-01 -0.13006E-01 14208 0.652E-01 0.387E-01 DAV: 3 -0.677099884763E+03 0.64742E-03 -0.25966E-03 14432 0.107E-01 0.231E-01 DAV: 4 -0.677099780079E+03 0.10468E-03 -0.15871E-03 14016 0.894E-02 0.623E-02 DAV: 5 -0.677099782026E+03 -0.19469E-05 -0.28256E-04 14048 0.407E-02 0.320E-02 DAV: 6 -0.677099778232E+03 0.37936E-05 -0.93598E-05 13856 0.196E-02 143 F= -.69053600E+03 E0= -.69053600E+03 d E =-.131912E-01 curvature: -2.26 expect dE=-0.102E+00 dE for cont linesearch -0.153E-03 trial: gam= 1.29604 g(F)= 0.434E-01 g(S)= 0.181E-02 ort = 0.352E-02 (trialstep = 0.148E+00) search vector abs. value= 0.362E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677105175244E+03 -0.53932E-02 -0.76540E-01 11392 0.157E+00 0.285E-01 DAV: 2 -0.677106586106E+03 -0.14109E-02 -0.18157E-02 13888 0.241E-01 0.123E-01 DAV: 3 -0.677106498535E+03 0.87571E-04 -0.43747E-04 14528 0.440E-02 0.714E-02 DAV: 4 -0.677106480754E+03 0.17781E-04 -0.19189E-04 13888 0.288E-02 0.266E-02 DAV: 5 -0.677106479797E+03 0.95720E-06 -0.26750E-05 13760 0.144E-02 144 F= -.69054263E+03 E0= -.69054263E+03 d E =-.662616E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006626 1 .order -0.006640 -0.007384 -0.005896 step: 0.5929(harm= 0.7353) dis= 0.01808 next Energy= -690.554319 (dE=-0.183E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677106214550E+03 0.26620E-03 -0.68821E+00 11264 0.472E+00 0.848E-01 DAV: 2 -0.677118735998E+03 -0.12521E-01 -0.16186E-01 13888 0.722E-01 0.377E-01 DAV: 3 -0.677117909574E+03 0.82642E-03 -0.39349E-03 14560 0.132E-01 0.217E-01 DAV: 4 -0.677117741357E+03 0.16822E-03 -0.17504E-03 13856 0.872E-02 0.815E-02 DAV: 5 -0.677117741141E+03 0.21589E-06 -0.24816E-04 14752 0.439E-02 0.321E-02 DAV: 6 -0.677117747872E+03 -0.67312E-05 -0.93272E-05 13888 0.194E-02 145 F= -.69055361E+03 E0= -.69055361E+03 d E =-.176043E-01 curvature: -2.51 expect dE=-0.756E-01 dE for cont linesearch -0.583E-03 ZBRENT: extrapolating opt : 0.7260 next Energy= -690.554217 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677117470437E+03 0.27070E-03 -0.61789E-01 11328 0.141E+00 0.258E-01 DAV: 2 -0.677118611964E+03 -0.11415E-02 -0.14691E-02 13888 0.217E-01 0.111E-01 DAV: 3 -0.677118541548E+03 0.70415E-04 -0.35457E-04 14560 0.398E-02 0.637E-02 DAV: 4 -0.677118527283E+03 0.14266E-04 -0.15567E-04 13920 0.261E-02 0.239E-02 DAV: 5 -0.677118526290E+03 0.99285E-06 -0.21171E-05 13056 0.131E-02 146 F= -.69055428E+03 E0= -.69055428E+03 d E =-.182768E-01 curvature: -2.63 expect dE=-0.124E+00 dE for cont linesearch -0.241E-05 trial: gam= 1.24159 g(F)= 0.453E-01 g(S)= 0.170E-02 ort = 0.576E-03 (trialstep = 0.157E+00) search vector abs. value= 0.606E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677120098856E+03 -0.15716E-02 -0.14607E+00 11328 0.221E+00 0.386E-01 DAV: 2 -0.677122887204E+03 -0.27883E-02 -0.33261E-02 13792 0.326E-01 0.173E-01 DAV: 3 -0.677122713828E+03 0.17338E-03 -0.66015E-04 14688 0.557E-02 0.102E-01 DAV: 4 -0.677122686786E+03 0.27042E-04 -0.41776E-04 13696 0.440E-02 0.290E-02 DAV: 5 -0.677122686975E+03 -0.18917E-06 -0.60629E-05 14144 0.183E-02 147 F= -.69056071E+03 E0= -.69056071E+03 d E =-.642836E-02 trial-energy change: -0.006428 1 .order -0.006439 -0.007518 -0.005360 step: 0.5485(harm= 0.5485) dis= 0.02085 next Energy= -690.567378 (dE=-0.131E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677107797974E+03 0.14889E-01 -0.90197E+00 11264 0.549E+00 0.961E-01 DAV: 2 -0.677124920075E+03 -0.17122E-01 -0.20436E-01 13760 0.810E-01 0.430E-01 DAV: 3 -0.677123852263E+03 0.10678E-02 -0.40879E-03 14656 0.138E-01 0.251E-01 DAV: 4 -0.677123684575E+03 0.16769E-03 -0.25045E-03 13696 0.108E-01 0.713E-02 DAV: 5 -0.677123691615E+03 -0.70407E-05 -0.36547E-04 14080 0.449E-02 0.402E-02 DAV: 6 -0.677123692412E+03 -0.79686E-06 -0.14275E-04 13856 0.240E-02 0.230E-02 DAV: 7 -0.677123688943E+03 0.34695E-05 -0.10193E-05 8832 0.919E-03 148 F= -.69056728E+03 E0= -.69056728E+03 d E =-.130038E-01 curvature: -3.48 expect dE=-0.106E+00 dE for cont linesearch -0.185E-05 trial: gam= 0.58019 g(F)= 0.277E-01 g(S)= 0.283E-02 ort =-0.567E-03 (trialstep = 0.236E+00) search vector abs. value= 0.234E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677124576005E+03 -0.88359E-03 -0.13961E+00 11328 0.219E+00 0.366E-01 DAV: 2 -0.677127304869E+03 -0.27289E-02 -0.32213E-02 13792 0.325E-01 0.149E-01 DAV: 3 -0.677127152276E+03 0.15259E-03 -0.54454E-04 14496 0.503E-02 0.853E-02 DAV: 4 -0.677127127381E+03 0.24895E-04 -0.36579E-04 13824 0.425E-02 0.235E-02 DAV: 5 -0.677127131713E+03 -0.43315E-05 -0.55839E-05 13856 0.164E-02 149 F= -.69057322E+03 E0= -.69057322E+03 d E =-.593870E-02 trial-energy change: -0.005939 1 .order -0.005950 -0.007117 -0.004782 step: 0.7182(harm= 0.7182) dis= 0.01644 next Energy= -690.578131 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677116232053E+03 0.10895E-01 -0.58495E+00 11264 0.449E+00 0.756E-01 DAV: 2 -0.677127648049E+03 -0.11416E-01 -0.13468E-01 13792 0.665E-01 0.307E-01 DAV: 3 -0.677127013591E+03 0.63446E-03 -0.22314E-03 14496 0.102E-01 0.174E-01 DAV: 4 -0.677126918778E+03 0.94813E-04 -0.15316E-03 13824 0.864E-02 0.476E-02 DAV: 5 -0.677126935008E+03 -0.16229E-04 -0.23072E-04 14144 0.334E-02 0.290E-02 DAV: 6 -0.677126938420E+03 -0.34121E-05 -0.61225E-05 13728 0.152E-02 150 F= -.69057811E+03 E0= -.69057811E+03 d E =-.108209E-01 curvature: -2.78 expect dE=-0.136E+00 dE for cont linesearch -0.495E-06 trial: gam= 1.57950 g(F)= 0.482E-01 g(S)= 0.821E-03 ort =-0.204E-03 (trialstep = 0.123E+00) search vector abs. value= 0.632E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677127300021E+03 -0.36501E-03 -0.95577E-01 11328 0.179E+00 0.258E-01 DAV: 2 -0.677129055972E+03 -0.17560E-02 -0.22087E-02 13664 0.267E-01 0.125E-01 DAV: 3 -0.677128958477E+03 0.97495E-04 -0.38946E-04 14528 0.428E-02 0.745E-02 DAV: 4 -0.677128940488E+03 0.17989E-04 -0.25900E-04 13824 0.349E-02 0.248E-02 DAV: 5 -0.677128944008E+03 -0.35204E-05 -0.37845E-05 13888 0.151E-02 151 F= -.69058360E+03 E0= -.69058360E+03 d E =-.549406E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005494 1 .order -0.005501 -0.005988 -0.005015 step: 0.4918(harm= 0.7564) dis= 0.01868 next Energy= -690.596525 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114356178E+03 0.14584E-01 -0.85892E+00 11264 0.537E+00 0.773E-01 DAV: 2 -0.677130002970E+03 -0.15647E-01 -0.19787E-01 13664 0.798E-01 0.379E-01 DAV: 3 -0.677129074907E+03 0.92806E-03 -0.34465E-03 14464 0.128E-01 0.225E-01 DAV: 4 -0.677128876312E+03 0.19860E-03 -0.23762E-03 13824 0.105E-01 0.755E-02 DAV: 5 -0.677128896370E+03 -0.20058E-04 -0.34884E-04 14240 0.461E-02 0.369E-02 DAV: 6 -0.677128906824E+03 -0.10454E-04 -0.96948E-05 13856 0.197E-02 0.195E-02 DAV: 7 -0.677128905328E+03 0.14968E-05 -0.84417E-06 8864 0.832E-03 152 F= -.69059395E+03 E0= -.69059395E+03 d E =-.158464E-01 curvature: -4.05 expect dE=-0.901E-01 dE for cont linesearch -0.151E-02 ZBRENT: increasing intervall opt : 1.2295 next Energy= -690.586522 (dE=-0.842E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677043681549E+03 0.85225E-01 -0.34367E+01 11264 0.107E+01 0.155E+00 DAV: 2 -0.677105968744E+03 -0.62287E-01 -0.79291E-01 13664 0.159E+00 0.761E-01 DAV: 3 -0.677102223735E+03 0.37450E-02 -0.13759E-02 14496 0.255E-01 0.455E-01 DAV: 4 -0.677101346011E+03 0.87772E-03 -0.94599E-03 13824 0.211E-01 0.153E-01 DAV: 5 -0.677101419335E+03 -0.73324E-04 -0.14282E-03 14240 0.927E-02 0.751E-02 DAV: 6 -0.677101455619E+03 -0.36284E-04 -0.37290E-04 13856 0.388E-02 0.396E-02 DAV: 7 -0.677101447809E+03 0.78105E-05 -0.40398E-05 12992 0.170E-02 153 F= -.69058691E+03 E0= -.69058691E+03 d E =-.880240E-02 curvature: 19.90 expect dE= 0.270E+01 dE for cont linesearch 0.367E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7207 next Energy= -690.595709 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677096129917E+03 0.53257E-02 -0.16316E+01 11264 0.738E+00 0.106E+00 DAV: 2 -0.677126486041E+03 -0.30356E-01 -0.38024E-01 13696 0.110E+00 0.525E-01 DAV: 3 -0.677124627138E+03 0.18589E-02 -0.69643E-03 14464 0.182E-01 0.306E-01 DAV: 4 -0.677124260892E+03 0.36625E-03 -0.46802E-03 13824 0.146E-01 0.105E-01 DAV: 5 -0.677124277553E+03 -0.16661E-04 -0.63507E-04 14272 0.630E-02 0.494E-02 DAV: 6 -0.677124290391E+03 -0.12838E-04 -0.20186E-04 13824 0.282E-02 0.264E-02 DAV: 7 -0.677124283479E+03 0.69121E-05 -0.17147E-05 11168 0.109E-02 154 F= -.69059572E+03 E0= -.69059572E+03 d E =-.176113E-01 curvature: -0.95 expect dE=-0.363E-01 dE for cont linesearch -0.329E-08 trial: gam= 0.79342 g(F)= 0.375E-01 g(S)= 0.599E-03 ort = 0.467E-04 (trialstep = 0.242E+00) search vector abs. value= 0.436E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677119930063E+03 0.43603E-02 -0.22761E+00 11264 0.281E+00 0.479E-01 DAV: 2 -0.677124066236E+03 -0.41362E-02 -0.52865E-02 13856 0.417E-01 0.205E-01 DAV: 3 -0.677123751062E+03 0.31517E-03 -0.10796E-03 14560 0.748E-02 0.117E-01 DAV: 4 -0.677123704096E+03 0.46966E-04 -0.68364E-04 13952 0.602E-02 0.389E-02 DAV: 5 -0.677123709960E+03 -0.58638E-05 -0.11273E-04 14272 0.249E-02 0.219E-02 DAV: 6 -0.677123712296E+03 -0.23362E-05 -0.28644E-05 12704 0.106E-02 155 F= -.69060255E+03 E0= -.69060255E+03 d E =-.683003E-02 trial-energy change: -0.006830 1 .order -0.006849 -0.009260 -0.004439 step: 0.4658(harm= 0.4658) dis= 0.01417 next Energy= -690.604610 (dE=-0.889E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677115778564E+03 0.79314E-02 -0.19328E+00 11264 0.259E+00 0.444E-01 DAV: 2 -0.677119313896E+03 -0.35353E-02 -0.45093E-02 13824 0.385E-01 0.188E-01 DAV: 3 -0.677119051601E+03 0.26229E-03 -0.92427E-04 14592 0.692E-02 0.107E-01 DAV: 4 -0.677119013948E+03 0.37654E-04 -0.58380E-04 13920 0.560E-02 0.360E-02 DAV: 5 -0.677119019254E+03 -0.53062E-05 -0.97733E-05 14272 0.231E-02 156 F= -.69060464E+03 E0= -.69060464E+03 d E =-.892125E-02 curvature: -2.66 expect dE=-0.660E-01 dE for cont linesearch -0.252E-05 trial: gam= 0.63852 g(F)= 0.244E-01 g(S)= 0.437E-03 ort = 0.643E-03 (trialstep = 0.287E+00) search vector abs. value= 0.203E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677119972928E+03 -0.95898E-03 -0.15265E+00 11264 0.232E+00 0.343E-01 DAV: 2 -0.677122901983E+03 -0.29291E-02 -0.35862E-02 13792 0.350E-01 0.166E-01 DAV: 3 -0.677122762885E+03 0.13910E-03 -0.75744E-04 14688 0.576E-02 0.997E-02 DAV: 4 -0.677122747446E+03 0.15440E-04 -0.42490E-04 13824 0.439E-02 0.376E-02 DAV: 5 -0.677122753795E+03 -0.63496E-05 -0.59388E-05 14720 0.206E-02 157 F= -.69061055E+03 E0= -.69061055E+03 d E =-.591107E-02 trial-energy change: -0.005911 1 .order -0.005930 -0.007244 -0.004616 step: 0.7917(harm= 0.7917) dis= 0.01618 next Energy= -690.614623 (dE=-0.999E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114598269E+03 0.81492E-02 -0.47108E+00 11264 0.408E+00 0.603E-01 DAV: 2 -0.677123581678E+03 -0.89834E-02 -0.11034E-01 13792 0.615E-01 0.292E-01 DAV: 3 -0.677123146086E+03 0.43559E-03 -0.23511E-03 14656 0.101E-01 0.174E-01 DAV: 4 -0.677123085423E+03 0.60662E-04 -0.12890E-03 13856 0.766E-02 0.660E-02 DAV: 5 -0.677123101489E+03 -0.16065E-04 -0.18077E-04 14720 0.361E-02 0.268E-02 DAV: 6 -0.677123110876E+03 -0.93877E-05 -0.58661E-05 13792 0.150E-02 158 F= -.69061465E+03 E0= -.69061465E+03 d E =-.100133E-01 curvature: -3.19 expect dE=-0.976E-01 dE for cont linesearch -0.216E-06 trial: gam= 1.25225 g(F)= 0.300E-01 g(S)= 0.571E-03 ort =-0.117E-03 (trialstep = 0.226E+00) search vector abs. value= 0.349E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677125647742E+03 -0.25463E-02 -0.16631E+00 11264 0.240E+00 0.437E-01 DAV: 2 -0.677128987762E+03 -0.33400E-02 -0.38893E-02 13728 0.358E-01 0.163E-01 DAV: 3 -0.677128840580E+03 0.14718E-03 -0.81315E-04 14592 0.605E-02 0.951E-02 DAV: 4 -0.677128830957E+03 0.96225E-05 -0.44799E-04 13824 0.457E-02 0.312E-02 DAV: 5 -0.677128836039E+03 -0.50824E-05 -0.62119E-05 14112 0.191E-02 159 F= -.69062018E+03 E0= -.69062018E+03 d E =-.553209E-02 trial-energy change: -0.005532 1 .order -0.005495 -0.006881 -0.004109 step: 0.5609(harm= 0.5609) dis= 0.01441 next Energy= -690.623190 (dE=-0.854E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677125163586E+03 0.36674E-02 -0.36440E+00 11264 0.356E+00 0.645E-01 DAV: 2 -0.677132478775E+03 -0.73152E-02 -0.85240E-02 13792 0.530E-01 0.241E-01 DAV: 3 -0.677132154508E+03 0.32427E-03 -0.17451E-03 14592 0.891E-02 0.141E-01 DAV: 4 -0.677132135803E+03 0.18705E-04 -0.10045E-03 13824 0.680E-02 0.460E-02 DAV: 5 -0.677132145069E+03 -0.92660E-05 -0.13793E-04 14112 0.288E-02 0.256E-02 DAV: 6 -0.677132149174E+03 -0.41050E-05 -0.49419E-05 13248 0.141E-02 160 F= -.69062313E+03 E0= -.69062313E+03 d E =-.848361E-02 curvature: -3.22 expect dE=-0.722E-01 dE for cont linesearch -0.684E-05 trial: gam= 0.75880 g(F)= 0.202E-01 g(S)= 0.228E-02 ort =-0.862E-03 (trialstep = 0.293E+00) search vector abs. value= 0.222E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677134009862E+03 -0.18648E-02 -0.17016E+00 11328 0.243E+00 0.328E-01 DAV: 2 -0.677137406030E+03 -0.33962E-02 -0.37863E-02 13536 0.351E-01 0.162E-01 DAV: 3 -0.677137276918E+03 0.12911E-03 -0.59241E-04 14656 0.515E-02 0.991E-02 DAV: 4 -0.677137274247E+03 0.26711E-05 -0.45483E-04 13856 0.461E-02 0.280E-02 DAV: 5 -0.677137279523E+03 -0.52766E-05 -0.77141E-05 13984 0.203E-02 161 F= -.69062830E+03 E0= -.69062830E+03 d E =-.516119E-02 trial-energy change: -0.005161 1 .order -0.005133 -0.006386 -0.003879 step: 0.7462(harm= 0.7462) dis= 0.01384 next Energy= -690.631267 (dE=-0.813E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677132427839E+03 0.48464E-02 -0.40669E+00 11264 0.375E+00 0.511E-01 DAV: 2 -0.677140533126E+03 -0.81053E-02 -0.90479E-02 13504 0.544E-01 0.252E-01 DAV: 3 -0.677140216119E+03 0.31701E-03 -0.14200E-03 14624 0.802E-02 0.153E-01 DAV: 4 -0.677140208066E+03 0.80527E-05 -0.11004E-03 13856 0.718E-02 0.437E-02 DAV: 5 -0.677140219665E+03 -0.11598E-04 -0.18647E-04 14048 0.320E-02 0.227E-02 DAV: 6 -0.677140221735E+03 -0.20709E-05 -0.44305E-05 13120 0.131E-02 162 F= -.69063119E+03 E0= -.69063119E+03 d E =-.805554E-02 curvature: -3.80 expect dE=-0.132E+00 dE for cont linesearch -0.604E-05 trial: gam= 1.52464 g(F)= 0.336E-01 g(S)= 0.120E-02 ort =-0.594E-03 (trialstep = 0.155E+00) search vector abs. value= 0.549E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677142924807E+03 -0.27051E-02 -0.12484E+00 11328 0.207E+00 0.296E-01 DAV: 2 -0.677145361748E+03 -0.24369E-02 -0.27538E-02 13504 0.299E-01 0.140E-01 DAV: 3 -0.677145248575E+03 0.11317E-03 -0.45175E-04 14784 0.456E-02 0.844E-02 DAV: 4 -0.677145239290E+03 0.92847E-05 -0.33936E-04 13824 0.387E-02 0.245E-02 DAV: 5 -0.677145243090E+03 -0.38002E-05 -0.52783E-05 14112 0.168E-02 163 F= -.69063591E+03 E0= -.69063591E+03 d E =-.472481E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004725 1 .order -0.004706 -0.005252 -0.004161 step: 0.6206(harm= 0.7466) dis= 0.01844 next Energy= -690.643828 (dE=-0.126E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677133142744E+03 0.12097E-01 -0.11211E+01 11264 0.619E+00 0.882E-01 DAV: 2 -0.677154810654E+03 -0.21668E-01 -0.24515E-01 13440 0.892E-01 0.421E-01 DAV: 3 -0.677153760912E+03 0.10497E-02 -0.40555E-03 14816 0.137E-01 0.254E-01 DAV: 4 -0.677153656637E+03 0.10428E-03 -0.30647E-03 13824 0.117E-01 0.735E-02 DAV: 5 -0.677153693492E+03 -0.36856E-04 -0.47915E-04 14208 0.510E-02 0.378E-02 DAV: 6 -0.677153704661E+03 -0.11168E-04 -0.10790E-04 13856 0.201E-02 0.227E-02 DAV: 7 -0.677153700859E+03 0.38014E-05 -0.84102E-06 8448 0.802E-03 164 F= -.69064328E+03 E0= -.69064328E+03 d E =-.120867E-01 curvature: -5.78 expect dE=-0.119E+00 dE for cont linesearch -0.218E-03 ZBRENT: extrapolating opt : 0.7157 next Energy= -690.643493 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677153336707E+03 0.36795E-03 -0.46916E-01 11392 0.127E+00 0.181E-01 DAV: 2 -0.677154253834E+03 -0.91713E-03 -0.10381E-02 13408 0.184E-01 0.860E-02 DAV: 3 -0.677154209282E+03 0.44552E-04 -0.17625E-04 14816 0.285E-02 0.520E-02 DAV: 4 -0.677154203771E+03 0.55118E-05 -0.13148E-04 13888 0.243E-02 0.155E-02 DAV: 5 -0.677154204895E+03 -0.11244E-05 -0.19792E-05 12064 0.106E-02 165 F= -.69064352E+03 E0= -.69064352E+03 d E =-.123288E-01 curvature: -5.74 expect dE=-0.152E+00 dE for cont linesearch -0.488E-06 trial: gam= 0.72709 g(F)= 0.260E-01 g(S)= 0.388E-03 ort = 0.216E-03 (trialstep = 0.267E+00) search vector abs. value= 0.317E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677156559032E+03 -0.23553E-02 -0.20870E+00 11264 0.267E+00 0.466E-01 DAV: 2 -0.677160697294E+03 -0.41383E-02 -0.47574E-02 13536 0.393E-01 0.206E-01 DAV: 3 -0.677160472043E+03 0.22525E-03 -0.91960E-04 14784 0.660E-02 0.118E-01 DAV: 4 -0.677160448131E+03 0.23912E-04 -0.50878E-04 13824 0.478E-02 0.375E-02 DAV: 5 -0.677160455703E+03 -0.75722E-05 -0.81952E-05 14752 0.219E-02 166 F= -.69064828E+03 E0= -.69064828E+03 d E =-.475797E-02 trial-energy change: -0.004758 1 .order -0.004735 -0.007095 -0.002375 step: 0.4017(harm= 0.4017) dis= 0.00923 next Energy= -690.648851 (dE=-0.533E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677160828432E+03 -0.38030E-03 -0.52793E-01 11328 0.134E+00 0.239E-01 DAV: 2 -0.677161887893E+03 -0.10595E-02 -0.12114E-02 13536 0.198E-01 0.102E-01 DAV: 3 -0.677161835620E+03 0.52273E-04 -0.22774E-04 14816 0.330E-02 0.584E-02 DAV: 4 -0.677161831818E+03 0.38020E-05 -0.12584E-04 13824 0.238E-02 0.183E-02 DAV: 5 -0.677161833203E+03 -0.13848E-05 -0.19048E-05 12128 0.110E-02 167 F= -.69064888E+03 E0= -.69064888E+03 d E =-.536230E-02 curvature: -2.40 expect dE=-0.255E-01 dE for cont linesearch -0.628E-07 trial: gam= 0.42759 g(F)= 0.102E-01 g(S)= 0.458E-03 ort =-0.911E-04 (trialstep = 0.294E+00) search vector abs. value= 0.685E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677162608295E+03 -0.77648E-03 -0.50698E-01 11328 0.130E+00 0.220E-01 DAV: 2 -0.677163567664E+03 -0.95937E-03 -0.11222E-02 13504 0.187E-01 0.102E-01 DAV: 3 -0.677163507843E+03 0.59821E-04 -0.18297E-04 14784 0.295E-02 0.590E-02 DAV: 4 -0.677163504827E+03 0.30162E-05 -0.14115E-04 13824 0.242E-02 0.175E-02 DAV: 5 -0.677163507578E+03 -0.27513E-05 -0.20493E-05 11488 0.108E-02 168 F= -.69065147E+03 E0= -.69065147E+03 d E =-.259196E-02 trial-energy change: -0.002592 1 .order -0.002582 -0.003112 -0.002052 step: 0.8632(harm= 0.8632) dis= 0.00968 next Energy= -690.653448 (dE=-0.457E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677160417798E+03 0.30870E-02 -0.18971E+00 11328 0.251E+00 0.427E-01 DAV: 2 -0.677164000823E+03 -0.35830E-02 -0.41933E-02 13568 0.362E-01 0.198E-01 DAV: 3 -0.677163773853E+03 0.22697E-03 -0.68303E-04 14752 0.568E-02 0.115E-01 DAV: 4 -0.677163759826E+03 0.14026E-04 -0.52996E-04 13824 0.471E-02 0.340E-02 DAV: 5 -0.677163769282E+03 -0.94558E-05 -0.81963E-05 13920 0.211E-02 169 F= -.69065347E+03 E0= -.69065347E+03 d E =-.459155E-02 curvature: -2.80 expect dE=-0.659E-01 dE for cont linesearch -0.156E-06 trial: gam= 2.20777 g(F)= 0.227E-01 g(S)= 0.887E-03 ort = 0.618E-04 (trialstep = 0.781E-01) search vector abs. value= 0.358E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677164297513E+03 -0.53769E-03 -0.19276E-01 11456 0.797E-01 0.114E-01 DAV: 2 -0.677164660403E+03 -0.36289E-03 -0.41676E-03 13344 0.113E-01 0.564E-02 DAV: 3 -0.677164641550E+03 0.18853E-04 -0.60457E-05 14816 0.175E-02 0.352E-02 DAV: 4 -0.677164641261E+03 0.28840E-06 -0.62689E-05 13312 0.175E-02 170 F= -.69065522E+03 E0= -.69065522E+03 d E =-.174757E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001748 1 .order -0.001715 -0.001851 -0.001580 step: 0.3125(harm= 0.5324) dis= 0.00811 next Energy= -690.659780 (dE=-0.631E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677163161138E+03 0.14804E-02 -0.17389E+00 11392 0.239E+00 0.335E-01 DAV: 2 -0.677166353461E+03 -0.31923E-02 -0.37145E-02 13312 0.338E-01 0.173E-01 DAV: 3 -0.677166159769E+03 0.19369E-03 -0.54869E-04 14816 0.522E-02 0.108E-01 DAV: 4 -0.677166137920E+03 0.21849E-04 -0.60115E-04 13824 0.540E-02 0.292E-02 DAV: 5 -0.677166142881E+03 -0.49606E-05 -0.10946E-04 13696 0.230E-02 0.174E-02 DAV: 6 -0.677166144338E+03 -0.14565E-05 -0.18513E-05 9248 0.885E-03 171 F= -.69065932E+03 E0= -.69065932E+03 d E =-.584541E-02 curvature: -3.08 expect dE=-0.332E-01 dE for cont linesearch -0.161E-02 ZBRENT: increasing intervall opt : 0.7812 next Energy= -690.662661 (dE=-0.919E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677152293550E+03 0.13849E-01 -0.69479E+00 11264 0.479E+00 0.669E-01 DAV: 2 -0.677165019511E+03 -0.12726E-01 -0.14816E-01 13248 0.676E-01 0.346E-01 DAV: 3 -0.677164238015E+03 0.78150E-03 -0.21639E-03 14816 0.103E-01 0.216E-01 DAV: 4 -0.677164135490E+03 0.10252E-03 -0.24020E-03 13824 0.108E-01 0.574E-02 DAV: 5 -0.677164152677E+03 -0.17187E-04 -0.43867E-04 13696 0.455E-02 0.348E-02 DAV: 6 -0.677164156190E+03 -0.35135E-05 -0.81132E-05 13984 0.176E-02 172 F= -.69066237E+03 E0= -.69066237E+03 d E =-.890193E-02 curvature: -6.40 expect dE=-0.111E+00 dE for cont linesearch -0.133E-04 trial: gam= 0.77992 g(F)= 0.165E-01 g(S)= 0.841E-03 ort =-0.862E-03 (trialstep = 0.219E+00) search vector abs. value= 0.234E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677166121770E+03 -0.19691E-02 -0.94894E-01 11392 0.176E+00 0.287E-01 DAV: 2 -0.677167936775E+03 -0.18150E-02 -0.20561E-02 13312 0.253E-01 0.145E-01 DAV: 3 -0.677167834301E+03 0.10247E-03 -0.36483E-04 14848 0.427E-02 0.864E-02 DAV: 4 -0.677167823462E+03 0.10838E-04 -0.25883E-04 13824 0.334E-02 0.245E-02 DAV: 5 -0.677167827549E+03 -0.40867E-05 -0.42406E-05 14080 0.151E-02 173 F= -.69066536E+03 E0= -.69066536E+03 d E =-.298132E-02 trial-energy change: -0.002981 1 .order -0.002968 -0.003650 -0.002287 step: 0.5855(harm= 0.5855) dis= 0.01243 next Energy= -690.667260 (dE=-0.489E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677166204976E+03 0.16185E-02 -0.26607E+00 11328 0.294E+00 0.478E-01 DAV: 2 -0.677171249590E+03 -0.50446E-02 -0.57354E-02 13312 0.422E-01 0.242E-01 DAV: 3 -0.677170946663E+03 0.30293E-03 -0.10108E-03 14848 0.714E-02 0.143E-01 DAV: 4 -0.677170904448E+03 0.42215E-04 -0.72837E-04 13824 0.563E-02 0.408E-02 DAV: 5 -0.677170914426E+03 -0.99772E-05 -0.12056E-04 14304 0.260E-02 0.197E-02 DAV: 6 -0.677170916064E+03 -0.16383E-05 -0.21715E-05 10816 0.976E-03 174 F= -.69066721E+03 E0= -.69066721E+03 d E =-.483127E-02 curvature: -4.10 expect dE=-0.721E-01 dE for cont linesearch -0.488E-05 trial: gam= 0.97958 g(F)= 0.172E-01 g(S)= 0.336E-03 ort =-0.527E-03 (trialstep = 0.283E+00) search vector abs. value= 0.241E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677174531066E+03 -0.36166E-02 -0.16381E+00 11328 0.228E+00 0.391E-01 DAV: 2 -0.677177465129E+03 -0.29341E-02 -0.34487E-02 13504 0.323E-01 0.176E-01 DAV: 3 -0.677177266787E+03 0.19834E-03 -0.56353E-04 14752 0.516E-02 0.105E-01 DAV: 4 -0.677177254040E+03 0.12748E-04 -0.48127E-04 13792 0.442E-02 0.278E-02 DAV: 5 -0.677177258510E+03 -0.44706E-05 -0.73945E-05 13792 0.183E-02 175 F= -.69067114E+03 E0= -.69067114E+03 d E =-.393605E-02 trial-energy change: -0.003936 1 .order -0.003904 -0.004838 -0.002971 step: 0.7346(harm= 0.7346) dis= 0.01594 next Energy= -690.673474 (dE=-0.627E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176618494E+03 0.63555E-03 -0.41431E+00 11264 0.363E+00 0.623E-01 DAV: 2 -0.677184021106E+03 -0.74026E-02 -0.86912E-02 13472 0.513E-01 0.281E-01 DAV: 3 -0.677183525806E+03 0.49530E-03 -0.14258E-03 14784 0.822E-02 0.167E-01 DAV: 4 -0.677183497051E+03 0.28755E-04 -0.12231E-03 13792 0.707E-02 0.444E-02 DAV: 5 -0.677183509456E+03 -0.12405E-04 -0.18970E-04 13760 0.294E-02 0.246E-02 DAV: 6 -0.677183511263E+03 -0.18064E-05 -0.32915E-05 12992 0.109E-02 176 F= -.69067344E+03 E0= -.69067344E+03 d E =-.623135E-02 curvature: -5.18 expect dE=-0.937E-01 dE for cont linesearch -0.723E-05 trial: gam= 1.04069 g(F)= 0.173E-01 g(S)= 0.733E-03 ort =-0.580E-03 (trialstep = 0.324E+00) search vector abs. value= 0.278E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677187383060E+03 -0.38736E-02 -0.22349E+00 11392 0.268E+00 0.447E-01 DAV: 2 -0.677191458471E+03 -0.40754E-02 -0.49484E-02 13632 0.387E-01 0.228E-01 DAV: 3 -0.677191150641E+03 0.30783E-03 -0.81085E-04 14688 0.651E-02 0.138E-01 DAV: 4 -0.677191104973E+03 0.45667E-04 -0.76101E-04 13856 0.597E-02 0.362E-02 DAV: 5 -0.677191109255E+03 -0.42810E-05 -0.13737E-04 14048 0.254E-02 0.216E-02 DAV: 6 -0.677191107351E+03 0.19035E-05 -0.18943E-05 11136 0.864E-03 177 F= -.69067722E+03 E0= -.69067722E+03 d E =-.378479E-02 trial-energy change: -0.003785 1 .order -0.003718 -0.005661 -0.001776 step: 0.4537(harm= 0.4722) dis= 0.01032 next Energy= -690.677581 (dE=-0.414E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677192483344E+03 -0.13741E-02 -0.35782E-01 11456 0.107E+00 0.180E-01 DAV: 2 -0.677193144168E+03 -0.66082E-03 -0.79983E-03 13536 0.156E-01 0.914E-02 DAV: 3 -0.677193095015E+03 0.49153E-04 -0.13087E-04 14752 0.262E-02 0.551E-02 DAV: 4 -0.677193086099E+03 0.89168E-05 -0.12566E-04 13824 0.245E-02 0.145E-02 DAV: 5 -0.677193085750E+03 0.34853E-06 -0.22446E-05 11744 0.105E-02 178 F= -.69067765E+03 E0= -.69067765E+03 d E =-.421147E-02 curvature: -3.69 expect dE=-0.331E-01 dE for cont linesearch -0.839E-05 trial: gam= 0.43351 g(F)= 0.877E-02 g(S)= 0.199E-03 ort = 0.794E-03 (trialstep = 0.350E+00) search vector abs. value= 0.618E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677198398803E+03 -0.53127E-02 -0.58028E-01 11392 0.139E+00 0.320E-01 DAV: 2 -0.677199431617E+03 -0.10328E-02 -0.14036E-02 13600 0.211E-01 0.134E-01 DAV: 3 -0.677199314913E+03 0.11670E-03 -0.32018E-04 14848 0.409E-02 0.750E-02 DAV: 4 -0.677199298238E+03 0.16675E-04 -0.20901E-04 13920 0.303E-02 0.241E-02 DAV: 5 -0.677199296833E+03 0.14042E-05 -0.37719E-05 13728 0.153E-02 179 F= -.69068006E+03 E0= -.69068006E+03 d E =-.241462E-02 trial-energy change: -0.002415 1 .order -0.002400 -0.003258 -0.001542 step: 0.6645(harm= 0.6645) dis= 0.00654 next Energy= -690.680742 (dE=-0.309E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677202695570E+03 -0.33973E-02 -0.46811E-01 11392 0.125E+00 0.290E-01 DAV: 2 -0.677203530044E+03 -0.83447E-03 -0.11292E-02 13664 0.189E-01 0.121E-01 DAV: 3 -0.677203436600E+03 0.93444E-04 -0.25569E-04 14816 0.365E-02 0.678E-02 DAV: 4 -0.677203422967E+03 0.13633E-04 -0.16599E-04 13920 0.273E-02 0.214E-02 DAV: 5 -0.677203421330E+03 0.16369E-05 -0.30117E-05 13376 0.139E-02 180 F= -.69068075E+03 E0= -.69068075E+03 d E =-.310297E-02 curvature: -2.21 expect dE=-0.228E-01 dE for cont linesearch -0.169E-06 trial: gam= 1.23953 g(F)= 0.101E-01 g(S)= 0.179E-03 ort =-0.688E-04 (trialstep = 0.243E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677207233521E+03 -0.38106E-02 -0.44954E-01 11392 0.122E+00 0.229E-01 DAV: 2 -0.677208021212E+03 -0.78769E-03 -0.10506E-02 13664 0.183E-01 0.105E-01 DAV: 3 -0.677207949950E+03 0.71262E-04 -0.24541E-04 14848 0.340E-02 0.629E-02 DAV: 4 -0.677207938537E+03 0.11412E-04 -0.16390E-04 13824 0.259E-02 0.230E-02 DAV: 5 -0.677207937503E+03 0.10341E-05 -0.20463E-05 11584 0.129E-02 181 F= -.69068280E+03 E0= -.69068280E+03 d E =-.205112E-02 trial-energy change: -0.002051 1 .order -0.002046 -0.002484 -0.001607 step: 0.6879(harm= 0.6879) dis= 0.00829 next Energy= -690.684270 (dE=-0.352E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677211679126E+03 -0.37406E-02 -0.15108E+00 11264 0.224E+00 0.418E-01 DAV: 2 -0.677214309318E+03 -0.26302E-02 -0.35232E-02 13664 0.335E-01 0.193E-01 DAV: 3 -0.677214062690E+03 0.24663E-03 -0.82121E-04 14848 0.623E-02 0.116E-01 DAV: 4 -0.677214023423E+03 0.39267E-04 -0.55818E-04 13824 0.477E-02 0.422E-02 DAV: 5 -0.677214023252E+03 0.17139E-06 -0.79139E-05 15008 0.239E-02 182 F= -.69068431E+03 E0= -.69068431E+03 d E =-.356283E-02 curvature: -3.54 expect dE=-0.363E-01 dE for cont linesearch -0.308E-06 trial: gam= 0.90152 g(F)= 0.995E-02 g(S)= 0.302E-03 ort = 0.958E-04 (trialstep = 0.332E+00) search vector abs. value= 0.959E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677215947443E+03 -0.19240E-02 -0.67744E-01 11328 0.151E+00 0.296E-01 DAV: 2 -0.677217356846E+03 -0.14094E-02 -0.16098E-02 13888 0.224E-01 0.156E-01 DAV: 3 -0.677217255102E+03 0.10174E-03 -0.33359E-04 14784 0.425E-02 0.941E-02 DAV: 4 -0.677217241639E+03 0.13463E-04 -0.22014E-04 13952 0.328E-02 0.250E-02 DAV: 5 -0.677217243111E+03 -0.14719E-05 -0.41482E-05 14080 0.158E-02 183 F= -.69068670E+03 E0= -.69068670E+03 d E =-.238637E-02 trial-energy change: -0.002386 1 .order -0.002398 -0.003431 -0.001364 step: 0.5509(harm= 0.5509) dis= 0.00586 next Energy= -690.687162 (dE=-0.285E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677217679731E+03 -0.43809E-03 -0.29543E-01 11328 0.999E-01 0.196E-01 DAV: 2 -0.677218297331E+03 -0.61760E-03 -0.70457E-03 13856 0.148E-01 0.102E-01 DAV: 3 -0.677218252911E+03 0.44420E-04 -0.14444E-04 14816 0.283E-02 0.612E-02 DAV: 4 -0.677218245998E+03 0.69131E-05 -0.94179E-05 14048 0.222E-02 184 F= -.69068714E+03 E0= -.69068714E+03 d E =-.282403E-02 curvature: -2.55 expect dE=-0.237E-01 dE for cont linesearch -0.466E-05 trial: gam= 0.93243 g(F)= 0.914E-02 g(S)= 0.132E-03 ort =-0.418E-03 (trialstep = 0.376E+00) search vector abs. value= 0.919E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677219827493E+03 -0.15746E-02 -0.89853E-01 11328 0.170E+00 0.269E-01 DAV: 2 -0.677221545849E+03 -0.17184E-02 -0.19460E-02 13312 0.240E-01 0.142E-01 DAV: 3 -0.677221435352E+03 0.11050E-03 -0.30288E-04 14848 0.402E-02 0.893E-02 DAV: 4 -0.677221415242E+03 0.20110E-04 -0.30473E-04 13920 0.362E-02 0.210E-02 DAV: 5 -0.677221420959E+03 -0.57175E-05 -0.55962E-05 13856 0.151E-02 185 F= -.69069006E+03 E0= -.69069006E+03 d E =-.292062E-02 trial-energy change: -0.002921 1 .order -0.002863 -0.003336 -0.002391 step: 0.8863(harm= 1.3262) dis= 0.00886 next Energy= -690.691829 (dE=-0.469E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677221112025E+03 0.30322E-03 -0.16597E+00 11264 0.232E+00 0.365E-01 DAV: 2 -0.677224305510E+03 -0.31935E-02 -0.36084E-02 13312 0.327E-01 0.193E-01 DAV: 3 -0.677224102982E+03 0.20253E-03 -0.55509E-04 14848 0.540E-02 0.121E-01 DAV: 4 -0.677224063213E+03 0.39769E-04 -0.56097E-04 13920 0.488E-02 0.283E-02 DAV: 5 -0.677224073375E+03 -0.10162E-04 -0.10326E-04 14048 0.202E-02 0.180E-02 DAV: 6 -0.677224073920E+03 -0.54447E-06 -0.75069E-06 8896 0.600E-03 186 F= -.69069231E+03 E0= -.69069231E+03 d E =-.517026E-02 curvature: -5.39 expect dE=-0.581E-01 dE for cont linesearch -0.350E-03 ZBRENT: increasing intervall opt : 1.9077 next Energy= -690.690795 (dE=-0.366E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677211971918E+03 0.12101E-01 -0.66426E+00 11264 0.463E+00 0.726E-01 DAV: 2 -0.677224703465E+03 -0.12732E-01 -0.14441E-01 13344 0.655E-01 0.389E-01 DAV: 3 -0.677223865844E+03 0.83762E-03 -0.22061E-03 14848 0.107E-01 0.246E-01 DAV: 4 -0.677223686417E+03 0.17943E-03 -0.23082E-03 13920 0.986E-02 0.570E-02 DAV: 5 -0.677223724189E+03 -0.37772E-04 -0.42212E-04 13984 0.407E-02 0.363E-02 DAV: 6 -0.677223725588E+03 -0.13988E-05 -0.34921E-05 13344 0.120E-02 187 F= -.69069096E+03 E0= -.69069096E+03 d E =-.382342E-02 curvature: 23.33 expect dE= 0.113E+01 dE for cont linesearch 0.694E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2115 next Energy= -690.692706 (dE=-0.557E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677219447516E+03 0.42767E-02 -0.30800E+00 11264 0.316E+00 0.485E-01 DAV: 2 -0.677225272481E+03 -0.58250E-02 -0.65820E-02 13344 0.443E-01 0.265E-01 DAV: 3 -0.677224868270E+03 0.40421E-03 -0.10255E-03 14848 0.727E-02 0.167E-01 DAV: 4 -0.677224771625E+03 0.96645E-04 -0.10542E-03 13920 0.660E-02 0.388E-02 DAV: 5 -0.677224786824E+03 -0.15200E-04 -0.18884E-04 13952 0.267E-02 0.241E-02 DAV: 6 -0.677224785763E+03 0.10618E-05 -0.12416E-05 9120 0.752E-03 188 F= -.69069273E+03 E0= -.69069273E+03 d E =-.559264E-02 curvature: -1.33 expect dE=-0.249E-01 dE for cont linesearch -0.609E-06 trial: gam= 1.96472 g(F)= 0.186E-01 g(S)= 0.721E-04 ort = 0.205E-03 (trialstep = 0.133E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677225776002E+03 -0.98918E-03 -0.47095E-01 11264 0.123E+00 0.234E-01 DAV: 2 -0.677226694700E+03 -0.91870E-03 -0.10569E-02 13504 0.178E-01 0.108E-01 DAV: 3 -0.677226625733E+03 0.68967E-04 -0.17885E-04 14816 0.308E-02 0.635E-02 DAV: 4 -0.677226617210E+03 0.85225E-05 -0.14050E-04 13856 0.240E-02 0.154E-02 DAV: 5 -0.677226620643E+03 -0.34330E-05 -0.21305E-05 11264 0.102E-02 189 F= -.69069488E+03 E0= -.69069488E+03 d E =-.214482E-02 trial-energy change: -0.002145 1 .order -0.002158 -0.002543 -0.001773 step: 0.4402(harm= 0.4402) dis= 0.00961 next Energy= -690.696931 (dE=-0.420E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677223538315E+03 0.30789E-02 -0.25059E+00 11264 0.284E+00 0.549E-01 DAV: 2 -0.677228546777E+03 -0.50085E-02 -0.57091E-02 13504 0.412E-01 0.248E-01 DAV: 3 -0.677228203212E+03 0.34356E-03 -0.94441E-04 14816 0.706E-02 0.146E-01 DAV: 4 -0.677228166289E+03 0.36923E-04 -0.74646E-04 13856 0.552E-02 0.352E-02 DAV: 5 -0.677228181691E+03 -0.15402E-04 -0.11932E-04 14016 0.235E-02 0.205E-02 DAV: 6 -0.677228183733E+03 -0.20417E-05 -0.96966E-06 9024 0.647E-03 190 F= -.69069709E+03 E0= -.69069709E+03 d E =-.435659E-02 curvature: -4.32 expect dE=-0.347E-01 dE for cont linesearch -0.902E-05 trial: gam= 0.39493 g(F)= 0.756E-02 g(S)= 0.482E-03 ort = 0.884E-03 (trialstep = 0.195E+00) search vector abs. value= 0.671E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677229043630E+03 -0.86194E-03 -0.14681E-01 11392 0.702E-01 0.150E-01 DAV: 2 -0.677229328223E+03 -0.28459E-03 -0.33221E-03 14048 0.102E-01 0.812E-02 DAV: 3 -0.677229308882E+03 0.19341E-04 -0.70410E-05 14112 0.182E-02 0.487E-02 DAV: 4 -0.677229308673E+03 0.20917E-06 -0.50502E-05 13408 0.153E-02 191 F= -.69069849E+03 E0= -.69069849E+03 d E =-.140486E-02 trial-energy change: -0.001405 1 .order -0.001373 -0.001635 -0.001112 step: 0.6090(harm= 0.6090) dis= 0.00675 next Energy= -690.699645 (dE=-0.256E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677228931040E+03 0.37784E-03 -0.66349E-01 11264 0.149E+00 0.323E-01 DAV: 2 -0.677230193020E+03 -0.12620E-02 -0.14922E-02 14016 0.216E-01 0.175E-01 DAV: 3 -0.677230103118E+03 0.89902E-04 -0.32203E-04 14528 0.394E-02 0.104E-01 DAV: 4 -0.677230099302E+03 0.38160E-05 -0.23012E-04 13888 0.331E-02 0.218E-02 DAV: 5 -0.677230100374E+03 -0.10716E-05 -0.40913E-05 13760 0.148E-02 192 F= -.69069987E+03 E0= -.69069987E+03 d E =-.278117E-02 curvature: -2.43 expect dE=-0.228E-01 dE for cont linesearch -0.178E-04 trial: gam= 1.14762 g(F)= 0.899E-02 g(S)= 0.368E-03 ort = 0.700E-03 (trialstep = 0.187E+00) search vector abs. value= 0.993E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677232000715E+03 -0.19014E-02 -0.23313E-01 11264 0.859E-01 0.130E-01 DAV: 2 -0.677232423043E+03 -0.42233E-03 -0.48780E-03 13312 0.121E-01 0.710E-02 DAV: 3 -0.677232395672E+03 0.27372E-04 -0.88896E-05 14336 0.206E-02 0.443E-02 DAV: 4 -0.677232393370E+03 0.23018E-05 -0.94189E-05 13824 0.199E-02 193 F= -.69070160E+03 E0= -.69070160E+03 d E =-.172879E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001729 1 .order -0.001692 -0.001905 -0.001480 step: 0.7499(harm= 0.8395) dis= 0.00982 next Energy= -690.704134 (dE=-0.427E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677233843173E+03 -0.14475E-02 -0.20987E+00 11264 0.258E+00 0.389E-01 DAV: 2 -0.677237560024E+03 -0.37169E-02 -0.43455E-02 13312 0.363E-01 0.216E-01 DAV: 3 -0.677237306502E+03 0.25352E-03 -0.82456E-04 14656 0.623E-02 0.135E-01 DAV: 4 -0.677237276632E+03 0.29870E-04 -0.86347E-04 13824 0.609E-02 0.374E-02 DAV: 5 -0.677237280052E+03 -0.34196E-05 -0.13157E-04 14048 0.260E-02 0.202E-02 DAV: 6 -0.677237281071E+03 -0.10188E-05 -0.36910E-05 12288 0.120E-02 194 F= -.69070476E+03 E0= -.69070476E+03 d E =-.489394E-02 curvature: -4.03 expect dE=-0.259E-01 dE for cont linesearch -0.333E-03 ZBRENT: increasing intervall opt : 1.8747 next Energy= -690.702336 (dE=-0.247E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677224373980E+03 0.12906E-01 -0.83852E+00 11264 0.515E+00 0.773E-01 DAV: 2 -0.677239215175E+03 -0.14841E-01 -0.17283E-01 13312 0.724E-01 0.430E-01 DAV: 3 -0.677238191921E+03 0.10233E-02 -0.32435E-03 14816 0.123E-01 0.269E-01 DAV: 4 -0.677238052269E+03 0.13965E-03 -0.33924E-03 13824 0.120E-01 0.728E-02 DAV: 5 -0.677238069409E+03 -0.17140E-04 -0.52578E-04 14400 0.512E-02 0.400E-02 DAV: 6 -0.677238072877E+03 -0.34682E-05 -0.13528E-04 13728 0.230E-02 0.233E-02 DAV: 7 -0.677238069425E+03 0.34519E-05 -0.10549E-05 8992 0.854E-03 195 F= -.69070197E+03 E0= -.69070197E+03 d E =-.210603E-02 curvature: 29.31 expect dE= 0.142E+01 dE for cont linesearch 0.189E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0468 next Energy= -690.705189 (dE=-0.532E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677231272296E+03 0.68006E-02 -0.45349E+00 11264 0.379E+00 0.564E-01 DAV: 2 -0.677239295531E+03 -0.80232E-02 -0.93867E-02 13312 0.533E-01 0.317E-01 DAV: 3 -0.677238724746E+03 0.57078E-03 -0.17700E-03 14464 0.910E-02 0.198E-01 DAV: 4 -0.677238642904E+03 0.81842E-04 -0.18783E-03 13824 0.893E-02 0.545E-02 DAV: 5 -0.677238651378E+03 -0.84734E-05 -0.28584E-04 14400 0.379E-02 0.297E-02 DAV: 6 -0.677238653771E+03 -0.23937E-05 -0.75888E-05 13632 0.172E-02 196 F= -.69070521E+03 E0= -.69070521E+03 d E =-.534076E-02 curvature: -0.66 expect dE=-0.801E-02 dE for cont linesearch -0.943E-07 trial: gam= 1.43587 g(F)= 0.120E-01 g(S)= 0.129E-03 ort = 0.119E-03 (trialstep = 0.164E+00) search vector abs. value= 0.217E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677240802989E+03 -0.21516E-02 -0.41076E-01 11328 0.114E+00 0.194E-01 DAV: 2 -0.677241539052E+03 -0.73606E-03 -0.85301E-03 13472 0.163E-01 0.111E-01 DAV: 3 -0.677241479515E+03 0.59537E-04 -0.15653E-04 14784 0.275E-02 0.668E-02 DAV: 4 -0.677241470211E+03 0.93047E-05 -0.15116E-04 13856 0.253E-02 0.145E-02 DAV: 5 -0.677241471213E+03 -0.10028E-05 -0.23288E-05 11264 0.104E-02 197 F= -.69070689E+03 E0= -.69070689E+03 d E =-.168464E-02 trial-energy change: -0.001685 1 .order -0.001675 -0.002019 -0.001331 step: 0.4821(harm= 0.4821) dis= 0.01031 next Energy= -690.708173 (dE=-0.296E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677242454009E+03 -0.98380E-03 -0.15414E+00 11264 0.221E+00 0.380E-01 DAV: 2 -0.677245323768E+03 -0.28698E-02 -0.32562E-02 13472 0.317E-01 0.212E-01 DAV: 3 -0.677245127866E+03 0.19590E-03 -0.57137E-04 14784 0.527E-02 0.128E-01 DAV: 4 -0.677245107883E+03 0.19983E-04 -0.54032E-04 13856 0.477E-02 0.269E-02 DAV: 5 -0.677245112666E+03 -0.47826E-05 -0.87808E-05 14048 0.194E-02 198 F= -.69070832E+03 E0= -.69070832E+03 d E =-.310774E-02 curvature: -4.26 expect dE=-0.375E-01 dE for cont linesearch -0.560E-05 trial: gam= 0.62273 g(F)= 0.862E-02 g(S)= 0.174E-03 ort = 0.534E-03 (trialstep = 0.228E+00) search vector abs. value= 0.937E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677246879771E+03 -0.17719E-02 -0.28560E-01 11456 0.962E-01 0.163E-01 DAV: 2 -0.677247414143E+03 -0.53437E-03 -0.61303E-03 13472 0.139E-01 0.896E-02 DAV: 3 -0.677247388982E+03 0.25160E-04 -0.11997E-04 14752 0.235E-02 0.545E-02 DAV: 4 -0.677247388660E+03 0.32193E-06 -0.84071E-05 13824 0.190E-02 199 F= -.69071012E+03 E0= -.69071012E+03 d E =-.180144E-02 trial-energy change: -0.001801 1 .order -0.001751 -0.002079 -0.001422 step: 0.4783(harm= 0.7211) dis= 0.00607 next Energy= -690.710968 (dE=-0.265E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677248619599E+03 -0.12306E-02 -0.34526E-01 11392 0.106E+00 0.181E-01 DAV: 2 -0.677249253731E+03 -0.63413E-03 -0.73505E-03 13472 0.153E-01 0.101E-01 DAV: 3 -0.677249221454E+03 0.32277E-04 -0.14776E-04 14752 0.262E-02 0.609E-02 DAV: 4 -0.677249220962E+03 0.49123E-06 -0.10755E-04 13824 0.214E-02 0.162E-02 DAV: 5 -0.677249221948E+03 -0.98559E-06 -0.15037E-05 11168 0.102E-02 200 F= -.69071142E+03 E0= -.69071142E+03 d E =-.310512E-02 curvature: -2.81 expect dE=-0.172E-01 dE for cont linesearch -0.426E-03 ZBRENT: increasing intervall opt : 0.9793 next Energy= -690.712075 (dE=-0.376E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677248417494E+03 0.80347E-03 -0.13792E+00 11328 0.212E+00 0.355E-01 DAV: 2 -0.677250957201E+03 -0.25397E-02 -0.29250E-02 13408 0.305E-01 0.199E-01 DAV: 3 -0.677250819199E+03 0.13800E-03 -0.56847E-04 14784 0.512E-02 0.121E-01 DAV: 4 -0.677250807435E+03 0.11764E-04 -0.42665E-04 13824 0.425E-02 0.314E-02 DAV: 5 -0.677250811882E+03 -0.44467E-05 -0.65731E-05 14176 0.198E-02 201 F= -.69071193E+03 E0= -.69071193E+03 d E =-.361169E-02 curvature: -4.30 expect dE=-0.901E-01 dE for cont linesearch -0.147E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8181 next Energy= -690.712073 (dE=-0.376E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677250379934E+03 0.42750E-03 -0.14264E-01 11456 0.680E-01 0.111E-01 DAV: 2 -0.677250627553E+03 -0.24762E-03 -0.29348E-03 13408 0.973E-02 0.663E-02 DAV: 3 -0.677250609890E+03 0.17664E-04 -0.63860E-05 14272 0.169E-02 0.407E-02 DAV: 4 -0.677250606200E+03 0.36892E-05 -0.45718E-05 13312 0.142E-02 202 F= -.69071208E+03 E0= -.69071208E+03 d E =-.375820E-02 curvature: -4.22 expect dE=-0.605E-01 dE for cont linesearch -0.454E-05 trial: gam= 1.69877 g(F)= 0.138E-01 g(S)= 0.561E-03 ort = 0.318E-03 (trialstep = 0.113E+00) search vector abs. value= 0.286E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677252077176E+03 -0.14673E-02 -0.25330E-01 11456 0.904E-01 0.165E-01 DAV: 2 -0.677252539212E+03 -0.46204E-03 -0.52690E-03 13312 0.127E-01 0.720E-02 DAV: 3 -0.677252501275E+03 0.37937E-04 -0.97248E-05 14848 0.221E-02 0.429E-02 DAV: 4 -0.677252494785E+03 0.64907E-05 -0.85251E-05 13856 0.205E-02 203 F= -.69071355E+03 E0= -.69071355E+03 d E =-.147429E-02 trial-energy change: -0.001474 1 .order -0.001471 -0.001688 -0.001253 step: 0.4400(harm= 0.4400) dis= 0.00901 next Energy= -690.715351 (dE=-0.328E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677252813216E+03 -0.31194E-03 -0.21063E+00 11392 0.260E+00 0.486E-01 DAV: 2 -0.677256665490E+03 -0.38523E-02 -0.44016E-02 13312 0.368E-01 0.207E-01 DAV: 3 -0.677256379080E+03 0.28641E-03 -0.82917E-04 14848 0.649E-02 0.123E-01 DAV: 4 -0.677256344401E+03 0.34678E-04 -0.71922E-04 13824 0.603E-02 0.307E-02 DAV: 5 -0.677256352219E+03 -0.78180E-05 -0.12707E-04 13952 0.236E-02 0.220E-02 DAV: 6 -0.677256351396E+03 0.82311E-06 -0.24732E-05 11680 0.101E-02 204 F= -.69071619E+03 E0= -.69071619E+03 d E =-.411384E-02 curvature: -4.22 expect dE=-0.258E-01 dE for cont linesearch -0.283E-03 ZBRENT: increasing intervall opt : 1.0933 next Energy= -690.714688 (dE=-0.261E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677242790944E+03 0.13561E-01 -0.84209E+00 11328 0.521E+00 0.969E-01 DAV: 2 -0.677258223267E+03 -0.15432E-01 -0.17607E-01 13312 0.737E-01 0.414E-01 DAV: 3 -0.677257059565E+03 0.11637E-02 -0.32742E-03 14848 0.129E-01 0.245E-01 DAV: 4 -0.677256899493E+03 0.16007E-03 -0.28571E-03 13824 0.120E-01 0.604E-02 DAV: 5 -0.677256932519E+03 -0.33026E-04 -0.50796E-04 13952 0.468E-02 0.437E-02 DAV: 6 -0.677256928443E+03 0.40760E-05 -0.94667E-05 13696 0.195E-02 205 F= -.69071423E+03 E0= -.69071423E+03 d E =-.215474E-02 curvature: 22.40 expect dE= 0.715E+00 dE for cont linesearch 0.841E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6341 next Energy= -690.716614 (dE=-0.454E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677250682715E+03 0.62498E-02 -0.41584E+00 11360 0.366E+00 0.665E-01 DAV: 2 -0.677258197074E+03 -0.75144E-02 -0.86257E-02 13312 0.517E-01 0.294E-01 DAV: 3 -0.677257593451E+03 0.60362E-03 -0.16421E-03 14816 0.905E-02 0.176E-01 DAV: 4 -0.677257499556E+03 0.93895E-04 -0.14616E-03 13824 0.841E-02 0.437E-02 DAV: 5 -0.677257514305E+03 -0.14750E-04 -0.24602E-04 13920 0.326E-02 0.303E-02 DAV: 6 -0.677257512041E+03 0.22642E-05 -0.51051E-05 12928 0.143E-02 206 F= -.69071661E+03 E0= -.69071661E+03 d E =-.453678E-02 curvature: -1.13 expect dE=-0.103E-01 dE for cont linesearch -0.120E-09 trial: gam= 0.57363 g(F)= 0.839E-02 g(S)= 0.678E-03 ort =-0.550E-05 (trialstep = 0.218E+00) search vector abs. value= 0.103E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677259785840E+03 -0.22715E-02 -0.35280E-01 11456 0.106E+00 0.214E-01 DAV: 2 -0.677260472642E+03 -0.68680E-03 -0.77078E-03 14208 0.155E-01 0.114E-01 DAV: 3 -0.677260418928E+03 0.53714E-04 -0.13701E-04 14720 0.260E-02 0.658E-02 DAV: 4 -0.677260413652E+03 0.52758E-05 -0.11434E-04 13888 0.213E-02 0.138E-02 DAV: 5 -0.677260414237E+03 -0.58437E-06 -0.17767E-05 10592 0.966E-03 207 F= -.69071818E+03 E0= -.69071818E+03 d E =-.156968E-02 trial-energy change: -0.001570 1 .order -0.001561 -0.001973 -0.001149 step: 0.5210(harm= 0.5210) dis= 0.00663 next Energy= -690.718975 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677261858278E+03 -0.14446E-02 -0.68799E-01 11456 0.149E+00 0.297E-01 DAV: 2 -0.677263235802E+03 -0.13775E-02 -0.15229E-02 14208 0.217E-01 0.154E-01 DAV: 3 -0.677263144664E+03 0.91139E-04 -0.25982E-04 14688 0.360E-02 0.900E-02 DAV: 4 -0.677263138841E+03 0.58231E-05 -0.21035E-04 13888 0.296E-02 0.186E-02 DAV: 5 -0.677263140768E+03 -0.19275E-05 -0.36536E-05 13152 0.134E-02 208 F= -.69071904E+03 E0= -.69071904E+03 d E =-.242897E-02 curvature: -2.96 expect dE=-0.256E-01 dE for cont linesearch -0.124E-05 trial: gam= 0.92499 g(F)= 0.813E-02 g(S)= 0.524E-03 ort = 0.208E-03 (trialstep = 0.278E+00) search vector abs. value= 0.973E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677266071035E+03 -0.29322E-02 -0.48240E-01 11456 0.126E+00 0.205E-01 DAV: 2 -0.677266909146E+03 -0.83811E-03 -0.99820E-03 13696 0.178E-01 0.102E-01 DAV: 3 -0.677266856683E+03 0.52463E-04 -0.19817E-04 14784 0.303E-02 0.626E-02 DAV: 4 -0.677266850282E+03 0.64012E-05 -0.15794E-04 13824 0.269E-02 0.169E-02 DAV: 5 -0.677266850253E+03 0.28303E-07 -0.25593E-05 11968 0.122E-02 209 F= -.69072115E+03 E0= -.69072115E+03 d E =-.210684E-02 trial-energy change: -0.002107 1 .order -0.002087 -0.002462 -0.001711 step: 0.9123(harm= 0.9123) dis= 0.01034 next Energy= -690.723079 (dE=-0.404E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677268512073E+03 -0.16618E-02 -0.25053E+00 11264 0.288E+00 0.464E-01 DAV: 2 -0.677272847027E+03 -0.43350E-02 -0.51626E-02 13696 0.406E-01 0.234E-01 DAV: 3 -0.677272561152E+03 0.28587E-03 -0.10174E-03 14784 0.688E-02 0.144E-01 DAV: 4 -0.677272523752E+03 0.37401E-04 -0.83397E-04 13824 0.618E-02 0.384E-02 DAV: 5 -0.677272526818E+03 -0.30669E-05 -0.14257E-04 14208 0.281E-02 0.221E-02 DAV: 6 -0.677272525043E+03 0.17755E-05 -0.39894E-05 13344 0.130E-02 210 F= -.69072315E+03 E0= -.69072315E+03 d E =-.410578E-02 curvature: -5.01 expect dE=-0.467E-01 dE for cont linesearch -0.271E-06 trial: gam= 1.13600 g(F)= 0.885E-02 g(S)= 0.467E-03 ort = 0.726E-04 (trialstep = 0.292E+00) search vector abs. value= 0.135E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677274865583E+03 -0.23388E-02 -0.66858E-01 11392 0.147E+00 0.254E-01 DAV: 2 -0.677276056769E+03 -0.11912E-02 -0.14103E-02 13824 0.211E-01 0.144E-01 DAV: 3 -0.677275957979E+03 0.98790E-04 -0.27483E-04 14752 0.374E-02 0.852E-02 DAV: 4 -0.677275947127E+03 0.10852E-04 -0.20848E-04 13856 0.298E-02 0.189E-02 DAV: 5 -0.677275948674E+03 -0.15469E-05 -0.33903E-05 12384 0.135E-02 211 F= -.69072521E+03 E0= -.69072521E+03 d E =-.206566E-02 trial-energy change: -0.002066 1 .order -0.002057 -0.002744 -0.001371 step: 0.5831(harm= 0.5831) dis= 0.00800 next Energy= -690.725888 (dE=-0.274E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677276949046E+03 -0.10019E-02 -0.66590E-01 11264 0.147E+00 0.253E-01 DAV: 2 -0.677278137355E+03 -0.11883E-02 -0.14044E-02 13824 0.210E-01 0.143E-01 DAV: 3 -0.677278038977E+03 0.98378E-04 -0.27144E-04 14752 0.373E-02 0.844E-02 DAV: 4 -0.677278028537E+03 0.10440E-04 -0.20842E-04 13856 0.297E-02 0.189E-02 DAV: 5 -0.677278029992E+03 -0.14553E-05 -0.33659E-05 12416 0.135E-02 212 F= -.69072593E+03 E0= -.69072593E+03 d E =-.278606E-02 curvature: -4.19 expect dE=-0.331E-01 dE for cont linesearch -0.199E-06 trial: gam= 0.83297 g(F)= 0.780E-02 g(S)= 0.112E-03 ort = 0.800E-04 (trialstep = 0.350E+00) search vector abs. value= 0.102E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677281496058E+03 -0.34675E-02 -0.58338E-01 11328 0.136E+00 0.248E-01 DAV: 2 -0.677282501131E+03 -0.10051E-02 -0.12298E-02 13376 0.202E-01 0.143E-01 DAV: 3 -0.677282430548E+03 0.70583E-04 -0.29766E-04 14848 0.375E-02 0.836E-02 DAV: 4 -0.677282421841E+03 0.87069E-05 -0.17513E-04 13664 0.280E-02 0.205E-02 DAV: 5 -0.677282421694E+03 0.14721E-06 -0.24719E-05 11680 0.129E-02 213 F= -.69072824E+03 E0= -.69072824E+03 d E =-.230977E-02 trial-energy change: -0.002310 1 .order -0.002287 -0.002792 -0.001782 step: 0.9673(harm= 0.9673) dis= 0.01242 next Energy= -690.729791 (dE=-0.386E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677284839183E+03 -0.24173E-02 -0.18133E+00 11264 0.240E+00 0.433E-01 DAV: 2 -0.677287960796E+03 -0.31216E-02 -0.38138E-02 13376 0.355E-01 0.251E-01 DAV: 3 -0.677287731972E+03 0.22882E-03 -0.89742E-04 14848 0.653E-02 0.148E-01 DAV: 4 -0.677287701564E+03 0.30408E-04 -0.55778E-04 13792 0.499E-02 0.357E-02 DAV: 5 -0.677287703094E+03 -0.15296E-05 -0.87034E-05 14368 0.229E-02 214 F= -.69072987E+03 E0= -.69072987E+03 d E =-.393397E-02 curvature: -6.17 expect dE=-0.124E+00 dE for cont linesearch -0.972E-07 trial: gam= 2.54838 g(F)= 0.198E-01 g(S)= 0.236E-03 ort = 0.400E-04 (trialstep = 0.707E-01) search vector abs. value= 0.681E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677289790522E+03 -0.20890E-02 -0.15953E-01 11456 0.704E-01 0.130E-01 DAV: 2 -0.677290077633E+03 -0.28711E-03 -0.33306E-03 13312 0.102E-01 0.590E-02 DAV: 3 -0.677290062274E+03 0.15358E-04 -0.68321E-05 14848 0.180E-02 0.352E-02 DAV: 4 -0.677290061840E+03 0.43437E-06 -0.48047E-05 13632 0.147E-02 215 F= -.69073124E+03 E0= -.69073124E+03 d E =-.137290E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001373 1 .order -0.001350 -0.001425 -0.001276 step: 0.2830(harm= 0.6760) dis= 0.00990 next Energy= -690.736674 (dE=-0.681E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677294218608E+03 -0.41563E-02 -0.14353E+00 11264 0.211E+00 0.386E-01 DAV: 2 -0.677296679207E+03 -0.24606E-02 -0.29332E-02 13312 0.305E-01 0.180E-01 DAV: 3 -0.677296513754E+03 0.16545E-03 -0.67860E-04 14848 0.565E-02 0.108E-01 DAV: 4 -0.677296494898E+03 0.18856E-04 -0.43331E-04 13760 0.457E-02 0.286E-02 DAV: 5 -0.677296499947E+03 -0.50493E-05 -0.66326E-05 13920 0.181E-02 216 F= -.69073473E+03 E0= -.69073473E+03 d E =-.485959E-02 curvature: -6.61 expect dE=-0.808E-01 dE for cont linesearch -0.191E-02 ZBRENT: increasing intervall opt : 0.7074 next Energy= -690.738981 (dE=-0.911E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677297305104E+03 -0.81021E-03 -0.57373E+00 11264 0.422E+00 0.771E-01 DAV: 2 -0.677307219076E+03 -0.99140E-02 -0.11747E-01 13312 0.610E-01 0.360E-01 DAV: 3 -0.677306550976E+03 0.66810E-03 -0.26462E-03 14848 0.112E-01 0.216E-01 DAV: 4 -0.677306472061E+03 0.78916E-04 -0.17386E-03 13824 0.911E-02 0.558E-02 DAV: 5 -0.677306493841E+03 -0.21780E-04 -0.26743E-04 14048 0.360E-02 0.348E-02 DAV: 6 -0.677306489843E+03 0.39978E-05 -0.76021E-05 13568 0.180E-02 217 F= -.69073885E+03 E0= -.69073885E+03 d E =-.897796E-02 curvature: -14.72 expect dE=-0.213E+00 dE for cont linesearch -0.582E-03 ZBRENT: increasing intervall opt : 1.5564 next Energy= -690.735744 (dE=-0.588E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677277923471E+03 0.28570E-01 -0.22918E+01 11264 0.844E+00 0.154E+00 DAV: 2 -0.677317521180E+03 -0.39598E-01 -0.46862E-01 13312 0.122E+00 0.719E-01 DAV: 3 -0.677314811879E+03 0.27093E-02 -0.10702E-02 14848 0.224E-01 0.432E-01 DAV: 4 -0.677314441142E+03 0.37074E-03 -0.68424E-03 13824 0.181E-01 0.112E-01 DAV: 5 -0.677314537378E+03 -0.96237E-04 -0.10767E-03 14048 0.722E-02 0.694E-02 DAV: 6 -0.677314523277E+03 0.14101E-04 -0.30154E-04 13600 0.359E-02 0.438E-02 DAV: 7 -0.677314516142E+03 0.71346E-05 -0.29328E-05 12256 0.131E-02 218 F= -.69073526E+03 E0= -.69073526E+03 d E =-.539491E-02 curvature: 78.47 expect dE= 0.552E+01 dE for cont linesearch 0.233E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9345 next Energy= -690.739434 (dE=-0.957E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677290867661E+03 0.23656E-01 -0.12288E+01 11264 0.618E+00 0.112E+00 DAV: 2 -0.677311874414E+03 -0.21007E-01 -0.25178E-01 13312 0.894E-01 0.528E-01 DAV: 3 -0.677310365030E+03 0.15094E-02 -0.57851E-03 14848 0.165E-01 0.318E-01 DAV: 4 -0.677310155241E+03 0.20979E-03 -0.37728E-03 13824 0.134E-01 0.835E-02 DAV: 5 -0.677310208513E+03 -0.53272E-04 -0.58236E-04 14016 0.531E-02 0.511E-02 DAV: 6 -0.677310203759E+03 0.47538E-05 -0.16616E-04 13504 0.266E-02 0.322E-02 DAV: 7 -0.677310201246E+03 0.25130E-05 -0.15276E-05 10944 0.961E-03 219 F= -.69073944E+03 E0= -.69073944E+03 d E =-.957773E-02 curvature: -1.99 expect dE=-0.446E-01 dE for cont linesearch -0.728E-06 trial: gam= 1.05176 g(F)= 0.202E-01 g(S)= 0.226E-02 ort = 0.500E-03 (trialstep = 0.213E+00) search vector abs. value= 0.777E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677311938867E+03 -0.17351E-02 -0.15676E+00 11264 0.220E+00 0.413E-01 DAV: 2 -0.677314816496E+03 -0.28776E-02 -0.31929E-02 13632 0.318E-01 0.227E-01 DAV: 3 -0.677314686224E+03 0.13027E-03 -0.61315E-04 14656 0.531E-02 0.137E-01 DAV: 4 -0.677314701958E+03 -0.15735E-04 -0.47507E-04 13728 0.450E-02 0.268E-02 DAV: 5 -0.677314706947E+03 -0.49886E-05 -0.72545E-05 14048 0.184E-02 220 F= -.69074346E+03 E0= -.69074346E+03 d E =-.401988E-02 trial-energy change: -0.004020 1 .order -0.004041 -0.004898 -0.003185 step: 0.6103(harm= 0.6103) dis= 0.02395 next Energy= -690.746446 (dE=-0.700E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677308937470E+03 0.57645E-02 -0.54286E+00 11264 0.409E+00 0.773E-01 DAV: 2 -0.677319098866E+03 -0.10161E-01 -0.11172E-01 13632 0.594E-01 0.420E-01 DAV: 3 -0.677318688870E+03 0.41000E-03 -0.21042E-03 14656 0.984E-02 0.254E-01 DAV: 4 -0.677318763768E+03 -0.74898E-04 -0.16183E-03 13760 0.830E-02 0.493E-02 DAV: 5 -0.677318780820E+03 -0.17051E-04 -0.24791E-04 14016 0.340E-02 0.316E-02 DAV: 6 -0.677318781220E+03 -0.40072E-06 -0.50317E-05 13408 0.138E-02 221 F= -.69074666E+03 E0= -.69074666E+03 d E =-.721803E-02 curvature: -10.33 expect dE=-0.300E+00 dE for cont linesearch -0.145E-04 trial: gam= 1.24662 g(F)= 0.272E-01 g(S)= 0.178E-02 ort = 0.105E-02 (trialstep = 0.184E+00) search vector abs. value= 0.124E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677320090404E+03 -0.13096E-02 -0.18140E+00 11264 0.232E+00 0.363E-01 DAV: 2 -0.677323382961E+03 -0.32926E-02 -0.35770E-02 13408 0.329E-01 0.202E-01 DAV: 3 -0.677323287764E+03 0.95197E-04 -0.60355E-04 14816 0.515E-02 0.124E-01 DAV: 4 -0.677323335393E+03 -0.47629E-04 -0.59756E-04 13728 0.500E-02 0.280E-02 DAV: 5 -0.677323338752E+03 -0.33595E-05 -0.93198E-05 13856 0.212E-02 222 F= -.69075185E+03 E0= -.69075185E+03 d E =-.518405E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005184 1 .order -0.005167 -0.005564 -0.004770 step: 0.7345(harm= 1.2871) dis= 0.03682 next Energy= -690.766161 (dE=-0.195E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677303531696E+03 0.19804E-01 -0.16303E+01 11264 0.695E+00 0.109E+00 DAV: 2 -0.677332888287E+03 -0.29357E-01 -0.32127E-01 13376 0.987E-01 0.609E-01 DAV: 3 -0.677331963036E+03 0.92525E-03 -0.53931E-03 14816 0.155E-01 0.374E-01 DAV: 4 -0.677332329677E+03 -0.36664E-03 -0.55287E-03 13824 0.152E-01 0.852E-02 DAV: 5 -0.677332344234E+03 -0.14557E-04 -0.86732E-04 13920 0.648E-02 0.553E-02 DAV: 6 -0.677332345653E+03 -0.14192E-05 -0.19797E-04 13792 0.281E-02 0.304E-02 DAV: 7 -0.677332340370E+03 0.52828E-05 -0.22748E-05 11840 0.123E-02 223 F= -.69076267E+03 E0= -.69076267E+03 d E =-.160109E-01 curvature: -19.71 expect dE=-0.599E+00 dE for cont linesearch -0.272E-02 ZBRENT: increasing intervall opt : 1.8362 next Energy= -690.762863 (dE=-0.162E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677212311533E+03 0.12003E+00 -0.65047E+01 11264 0.139E+01 0.218E+00 DAV: 2 -0.677329348198E+03 -0.11704E+00 -0.12965E+00 13376 0.198E+00 0.122E+00 DAV: 3 -0.677325329748E+03 0.40184E-02 -0.21838E-02 14816 0.312E-01 0.752E-01 DAV: 4 -0.677326581178E+03 -0.12514E-02 -0.22760E-02 13856 0.308E-01 0.174E-01 DAV: 5 -0.677326609666E+03 -0.28488E-04 -0.35991E-03 13824 0.132E-01 0.113E-01 DAV: 6 -0.677326605623E+03 0.40432E-05 -0.83124E-04 13856 0.574E-02 0.617E-02 DAV: 7 -0.677326580815E+03 0.24807E-04 -0.99630E-05 14144 0.248E-02 0.315E-02 DAV: 8 -0.677326579240E+03 0.15753E-05 -0.38824E-05 13568 0.147E-02 224 F= -.69075975E+03 E0= -.69075975E+03 d E =-.130916E-01 curvature: -1.37 expect dE=-0.243E+00 dE for cont linesearch -0.429E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1737 next Energy= -690.765545 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677292608604E+03 0.33972E-01 -0.23539E+01 11264 0.837E+00 0.130E+00 DAV: 2 -0.677335246357E+03 -0.42638E-01 -0.46523E-01 13376 0.119E+00 0.736E-01 DAV: 3 -0.677333676192E+03 0.15702E-02 -0.82523E-03 14816 0.190E-01 0.447E-01 DAV: 4 -0.677334124965E+03 -0.44877E-03 -0.76385E-03 13824 0.177E-01 0.105E-01 DAV: 5 -0.677334155717E+03 -0.30752E-04 -0.11904E-03 13888 0.767E-02 0.623E-02 DAV: 6 -0.677334157224E+03 -0.15070E-05 -0.23988E-04 13792 0.304E-02 0.363E-02 DAV: 7 -0.677334145128E+03 0.12096E-04 -0.29992E-05 13152 0.138E-02 0.191E-02 DAV: 8 -0.677334141672E+03 0.34557E-05 -0.12898E-05 9664 0.851E-03 225 F= -.69076581E+03 E0= -.69076581E+03 d E =-.191455E-01 curvature: -9.14 expect dE=-0.616E+00 dE for cont linesearch -0.121E-04 trial: gam= 2.31413 g(F)= 0.661E-01 g(S)= 0.127E-02 ort = 0.128E-02 (trialstep = 0.705E-01) search vector abs. value= 0.671E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677336359393E+03 -0.22143E-02 -0.14221E+00 11264 0.203E+00 0.316E-01 DAV: 2 -0.677338936875E+03 -0.25775E-02 -0.27602E-02 13504 0.284E-01 0.172E-01 DAV: 3 -0.677338864786E+03 0.72089E-04 -0.43957E-04 14720 0.432E-02 0.105E-01 DAV: 4 -0.677338905605E+03 -0.40819E-04 -0.43518E-04 13728 0.416E-02 0.228E-02 DAV: 5 -0.677338908528E+03 -0.29232E-05 -0.65868E-05 13888 0.174E-02 226 F= -.69077042E+03 E0= -.69077042E+03 d E =-.460952E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004610 1 .order -0.004605 -0.004955 -0.004254 step: 0.2820(harm= 0.4985) dis= 0.03369 next Energy= -690.783329 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326075101E+03 0.12831E-01 -0.12795E+01 11264 0.610E+00 0.953E-01 DAV: 2 -0.677349435075E+03 -0.23360E-01 -0.25024E-01 13536 0.855E-01 0.517E-01 DAV: 3 -0.677348797427E+03 0.63765E-03 -0.39289E-03 14688 0.130E-01 0.317E-01 DAV: 4 -0.677349165130E+03 -0.36770E-03 -0.40109E-03 13824 0.126E-01 0.689E-02 DAV: 5 -0.677349179852E+03 -0.14723E-04 -0.61875E-04 13856 0.536E-02 0.434E-02 DAV: 6 -0.677349184168E+03 -0.43151E-05 -0.12271E-04 13824 0.216E-02 0.246E-02 DAV: 7 -0.677349180959E+03 0.32085E-05 -0.12477E-05 9632 0.969E-03 227 F= -.69077994E+03 E0= -.69077994E+03 d E =-.141355E-01 curvature: -17.69 expect dE=-0.587E+00 dE for cont linesearch -0.210E-02 ZBRENT: increasing intervall opt : 0.7049 next Energy= -690.778263 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677255275246E+03 0.93909E-01 -0.51003E+01 11264 0.122E+01 0.191E+00 DAV: 2 -0.677348288007E+03 -0.93013E-01 -0.10076E+00 13664 0.172E+00 0.103E+00 DAV: 3 -0.677345426360E+03 0.28616E-02 -0.15670E-02 14592 0.259E-01 0.636E-01 DAV: 4 -0.677346735686E+03 -0.13093E-02 -0.16066E-02 13824 0.253E-01 0.139E-01 DAV: 5 -0.677346791997E+03 -0.56311E-04 -0.25092E-03 13856 0.109E-01 0.857E-02 DAV: 6 -0.677346808489E+03 -0.16492E-04 -0.46213E-04 13824 0.414E-02 0.492E-02 DAV: 7 -0.677346793743E+03 0.14746E-04 -0.56949E-05 14048 0.195E-02 0.249E-02 DAV: 8 -0.677346793775E+03 -0.31840E-07 -0.21449E-05 12320 0.116E-02 228 F= -.69077416E+03 E0= -.69077416E+03 d E =-.835360E-02 curvature: 14.18 expect dE= 0.146E+01 dE for cont linesearch 0.788E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4156 next Energy= -690.781827 (dE=-0.160E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677308834205E+03 0.37960E-01 -0.23870E+01 11264 0.837E+00 0.129E+00 DAV: 2 -0.677352944854E+03 -0.44111E-01 -0.47099E-01 13536 0.117E+00 0.710E-01 DAV: 3 -0.677351438584E+03 0.15063E-02 -0.78586E-03 14656 0.182E-01 0.435E-01 DAV: 4 -0.677352042854E+03 -0.60427E-03 -0.72014E-03 13824 0.168E-01 0.990E-02 DAV: 5 -0.677352083786E+03 -0.40932E-04 -0.11284E-03 13824 0.738E-02 0.552E-02 DAV: 6 -0.677352091392E+03 -0.76057E-05 -0.17413E-04 13824 0.250E-02 0.335E-02 DAV: 7 -0.677352081635E+03 0.97566E-05 -0.22109E-05 12448 0.122E-02 229 F= -.69078211E+03 E0= -.69078211E+03 d E =-.162974E-01 curvature: -3.39 expect dE=-0.129E+00 dE for cont linesearch -0.760E-05 trial: gam= 0.23161 g(F)= 0.356E-01 g(S)= 0.240E-02 ort = 0.388E-02 (trialstep = 0.140E+00) search vector abs. value= 0.399E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677357759566E+03 -0.56682E-02 -0.38004E-01 11392 0.108E+00 0.238E-01 DAV: 2 -0.677358410980E+03 -0.65141E-03 -0.78894E-03 14240 0.156E-01 0.138E-01 DAV: 3 -0.677358374444E+03 0.36537E-04 -0.20283E-04 14784 0.310E-02 0.750E-02 DAV: 4 -0.677358377209E+03 -0.27656E-05 -0.99244E-05 13952 0.203E-02 230 F= -.69078687E+03 E0= -.69078687E+03 d E =-.476278E-02 trial-energy change: -0.004763 1 .order -0.004708 -0.005423 -0.003993 step: 0.3793(harm= 0.5288) dis= 0.01261 next Energy= -690.790578 (dE=-0.847E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677364303361E+03 -0.59289E-02 -0.11274E+00 11264 0.187E+00 0.417E-01 DAV: 2 -0.677366275405E+03 -0.19720E-02 -0.23697E-02 14240 0.271E-01 0.239E-01 DAV: 3 -0.677366184163E+03 0.91242E-04 -0.61177E-04 14752 0.534E-02 0.129E-01 DAV: 4 -0.677366201723E+03 -0.17560E-04 -0.29498E-04 13920 0.348E-02 0.282E-02 DAV: 5 -0.677366205232E+03 -0.35092E-05 -0.44904E-05 14144 0.147E-02 231 F= -.69079203E+03 E0= -.69079203E+03 d E =-.992081E-02 curvature: -2.32 expect dE=-0.468E-01 dE for cont linesearch -0.105E-02 ZBRENT: increasing intervall opt : 0.8590 next Energy= -690.791188 (dE=-0.908E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677363060228E+03 0.31415E-02 -0.45050E+00 11264 0.373E+00 0.830E-01 DAV: 2 -0.677370947246E+03 -0.78870E-02 -0.94257E-02 14208 0.541E-01 0.475E-01 DAV: 3 -0.677370557161E+03 0.39008E-03 -0.24219E-03 14752 0.107E-01 0.258E-01 DAV: 4 -0.677370622315E+03 -0.65154E-04 -0.11856E-03 13920 0.695E-02 0.551E-02 DAV: 5 -0.677370638533E+03 -0.16218E-04 -0.17971E-04 14272 0.292E-02 0.306E-02 DAV: 6 -0.677370637975E+03 0.55788E-06 -0.39240E-05 12800 0.121E-02 232 F= -.69079097E+03 E0= -.69079097E+03 d E =-.886092E-02 curvature: 1.86 expect dE= 0.172E+00 dE for cont linesearch 0.149E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5850 next Energy= -690.793409 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677367519578E+03 0.31190E-02 -0.14674E+00 11328 0.213E+00 0.471E-01 DAV: 2 -0.677370036699E+03 -0.25171E-02 -0.30819E-02 14240 0.309E-01 0.274E-01 DAV: 3 -0.677369893944E+03 0.14276E-03 -0.78813E-04 14784 0.608E-02 0.150E-01 DAV: 4 -0.677369914292E+03 -0.20349E-04 -0.41305E-04 13920 0.408E-02 0.319E-02 DAV: 5 -0.677369921269E+03 -0.69771E-05 -0.61699E-05 14176 0.170E-02 233 F= -.69079341E+03 E0= -.69079341E+03 d E =-.113080E-01 curvature: -1.72 expect dE=-0.662E-01 dE for cont linesearch -0.615E-08 trial: gam= 1.04786 g(F)= 0.353E-01 g(S)= 0.316E-02 ort = 0.378E-04 (trialstep = 0.191E+00) search vector abs. value= 0.477E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677383137266E+03 -0.13223E-01 -0.86679E-01 11328 0.165E+00 0.332E-01 DAV: 2 -0.677384169560E+03 -0.10323E-02 -0.17938E-02 13664 0.238E-01 0.148E-01 DAV: 3 -0.677384048287E+03 0.12127E-03 -0.45760E-04 14848 0.456E-02 0.832E-02 DAV: 4 -0.677384040738E+03 0.75482E-05 -0.24789E-04 14016 0.332E-02 0.252E-02 DAV: 5 -0.677384041290E+03 -0.55161E-06 -0.35379E-05 13056 0.134E-02 234 F= -.69080005E+03 E0= -.69080005E+03 d E =-.663120E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006631 1 .order -0.006596 -0.007361 -0.005831 step: 0.7656(harm= 0.9205) dis= 0.02667 next Energy= -690.811116 (dE=-0.177E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677408956797E+03 -0.24916E-01 -0.78014E+00 11264 0.494E+00 0.100E+00 DAV: 2 -0.677418666970E+03 -0.97102E-02 -0.16188E-01 13600 0.713E-01 0.441E-01 DAV: 3 -0.677417640940E+03 0.10260E-02 -0.40331E-03 14848 0.136E-01 0.245E-01 DAV: 4 -0.677417630314E+03 0.10625E-04 -0.21588E-03 14016 0.976E-02 0.748E-02 DAV: 5 -0.677417659616E+03 -0.29301E-04 -0.31806E-04 14208 0.397E-02 0.449E-02 DAV: 6 -0.677417656092E+03 0.35234E-05 -0.69153E-05 14688 0.164E-02 235 F= -.69081094E+03 E0= -.69081094E+03 d E =-.175257E-01 curvature: -5.45 expect dE=-0.206E+00 dE for cont linesearch -0.521E-03 trial: gam= 0.79493 g(F)= 0.355E-01 g(S)= 0.222E-02 ort = 0.675E-02 (trialstep = 0.306E+00) search vector abs. value= 0.350E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677439366933E+03 -0.21707E-01 -0.13607E+00 11392 0.214E+00 0.631E-01 DAV: 2 -0.677440606075E+03 -0.12391E-02 -0.32058E-02 14304 0.330E-01 0.323E-01 DAV: 3 -0.677440289523E+03 0.31655E-03 -0.14997E-03 14688 0.857E-02 0.161E-01 DAV: 4 -0.677440283087E+03 0.64357E-05 -0.44754E-04 15360 0.444E-02 0.457E-02 DAV: 5 -0.677440279619E+03 0.34681E-05 -0.57999E-05 13856 0.167E-02 236 F= -.69082060E+03 E0= -.69082060E+03 d E =-.965892E-02 trial-energy change: -0.009659 1 .order -0.009549 -0.013202 -0.005895 step: 0.5204(harm= 0.5533) dis= 0.01533 next Energy= -690.822697 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677451296973E+03 -0.11014E-01 -0.66468E-01 11392 0.150E+00 0.440E-01 DAV: 2 -0.677451924855E+03 -0.62788E-03 -0.15700E-02 14336 0.231E-01 0.225E-01 DAV: 3 -0.677451771084E+03 0.15377E-03 -0.71675E-04 14656 0.598E-02 0.113E-01 DAV: 4 -0.677451766341E+03 0.47433E-05 -0.22265E-04 15360 0.316E-02 0.316E-02 DAV: 5 -0.677451762727E+03 0.36143E-05 -0.29477E-05 12640 0.121E-02 237 F= -.69082298E+03 E0= -.69082298E+03 d E =-.120357E-01 curvature: -2.21 expect dE=-0.607E-01 dE for cont linesearch -0.354E-04 trial: gam= 0.85952 g(F)= 0.262E-01 g(S)= 0.127E-02 ort = 0.237E-02 (trialstep = 0.349E+00) search vector abs. value= 0.290E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677465137780E+03 -0.13371E-01 -0.18003E+00 11264 0.242E+00 0.503E-01 DAV: 2 -0.677467739343E+03 -0.26016E-02 -0.40948E-02 13952 0.371E-01 0.282E-01 DAV: 3 -0.677467515926E+03 0.22342E-03 -0.11987E-03 14784 0.720E-02 0.166E-01 DAV: 4 -0.677467489288E+03 0.26638E-04 -0.64213E-04 14080 0.540E-02 0.448E-02 DAV: 5 -0.677467485734E+03 0.35545E-05 -0.99646E-05 14528 0.256E-02 238 F= -.69083137E+03 E0= -.69083137E+03 d E =-.839344E-02 trial-energy change: -0.008393 1 .order -0.008366 -0.010312 -0.006420 step: 0.9248(harm= 0.9248) dis= 0.02482 next Energy= -690.836636 (dE=-0.137E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677478716144E+03 -0.11227E-01 -0.48926E+00 11264 0.399E+00 0.827E-01 DAV: 2 -0.677485839242E+03 -0.71231E-02 -0.11134E-01 13952 0.612E-01 0.464E-01 DAV: 3 -0.677485228008E+03 0.61123E-03 -0.32244E-03 14720 0.118E-01 0.274E-01 DAV: 4 -0.677485154211E+03 0.73797E-04 -0.17439E-03 14112 0.887E-02 0.732E-02 DAV: 5 -0.677485146370E+03 0.78404E-05 -0.27206E-04 14720 0.426E-02 0.363E-02 DAV: 6 -0.677485142117E+03 0.42532E-05 -0.97872E-05 13856 0.202E-02 239 F= -.69083671E+03 E0= -.69083671E+03 d E =-.137376E-01 curvature: -4.54 expect dE=-0.214E+00 dE for cont linesearch -0.190E-06 trial: gam= 1.61044 g(F)= 0.453E-01 g(S)= 0.172E-02 ort = 0.110E-03 (trialstep = 0.168E+00) search vector abs. value= 0.800E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677493614133E+03 -0.84678E-02 -0.12722E+00 11392 0.202E+00 0.393E-01 DAV: 2 -0.677495860115E+03 -0.22460E-02 -0.28640E-02 13728 0.304E-01 0.190E-01 DAV: 3 -0.677495731833E+03 0.12828E-03 -0.71238E-04 14688 0.562E-02 0.112E-01 DAV: 4 -0.677495722117E+03 0.97154E-05 -0.43297E-04 13888 0.441E-02 0.311E-02 DAV: 5 -0.677495722639E+03 -0.52188E-06 -0.62099E-05 14304 0.190E-02 240 F= -.69084371E+03 E0= -.69084371E+03 d E =-.699591E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006996 1 .order -0.007009 -0.007954 -0.006064 step: 0.6735(harm= 0.7086) dis= 0.02841 next Energy= -690.853450 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677498123922E+03 -0.24018E-02 -0.11423E+01 11264 0.606E+00 0.117E+00 DAV: 2 -0.677518049784E+03 -0.19926E-01 -0.25462E-01 13728 0.909E-01 0.571E-01 DAV: 3 -0.677516860961E+03 0.11888E-02 -0.62908E-03 14688 0.167E-01 0.337E-01 DAV: 4 -0.677516773112E+03 0.87849E-04 -0.39624E-03 13856 0.134E-01 0.921E-02 DAV: 5 -0.677516784016E+03 -0.10904E-04 -0.56547E-04 14336 0.570E-02 0.541E-02 DAV: 6 -0.677516778534E+03 0.54818E-05 -0.24859E-04 13504 0.327E-02 0.316E-02 DAV: 7 -0.677516772513E+03 0.60205E-05 -0.21147E-05 11360 0.113E-02 241 F= -.69085357E+03 E0= -.69085357E+03 d E =-.168531E-01 curvature: -5.97 expect dE=-0.207E+00 dE for cont linesearch -0.559E-04 trial: gam= 0.62793 g(F)= 0.318E-01 g(S)= 0.291E-02 ort = 0.273E-02 (trialstep = 0.269E+00) search vector abs. value= 0.354E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677524923198E+03 -0.81447E-02 -0.13214E+00 11392 0.213E+00 0.494E-01 DAV: 2 -0.677527540178E+03 -0.26170E-02 -0.30967E-02 13888 0.323E-01 0.283E-01 DAV: 3 -0.677527356854E+03 0.18332E-03 -0.79833E-04 14848 0.634E-02 0.167E-01 DAV: 4 -0.677527348135E+03 0.87185E-05 -0.45623E-04 14208 0.460E-02 0.348E-02 DAV: 5 -0.677527345779E+03 0.23562E-05 -0.90908E-05 14336 0.233E-02 242 F= -.69086109E+03 E0= -.69086109E+03 d E =-.752638E-02 trial-energy change: -0.007526 1 .order -0.007538 -0.009818 -0.005258 step: 0.5800(harm= 0.5800) dis= 0.01766 next Energy= -690.864135 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677530590826E+03 -0.32427E-02 -0.17514E+00 11328 0.246E+00 0.574E-01 DAV: 2 -0.677534100059E+03 -0.35092E-02 -0.41458E-02 13856 0.374E-01 0.327E-01 DAV: 3 -0.677533855772E+03 0.24429E-03 -0.10537E-03 14848 0.730E-02 0.193E-01 DAV: 4 -0.677533845041E+03 0.10731E-04 -0.61480E-04 14208 0.533E-02 0.398E-02 DAV: 5 -0.677533840857E+03 0.41841E-05 -0.12382E-04 14336 0.274E-02 0.218E-02 DAV: 6 -0.677533841193E+03 -0.33589E-06 -0.26721E-05 12736 0.988E-03 243 F= -.69086399E+03 E0= -.69086399E+03 d E =-.104277E-01 curvature: -2.81 expect dE=-0.104E+00 dE for cont linesearch -0.701E-05 trial: gam= 1.14251 g(F)= 0.336E-01 g(S)= 0.329E-02 ort =-0.939E-03 (trialstep = 0.236E+00) search vector abs. value= 0.496E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677538658804E+03 -0.48179E-02 -0.17754E+00 11328 0.245E+00 0.382E-01 DAV: 2 -0.677541916686E+03 -0.32579E-02 -0.38848E-02 13792 0.358E-01 0.179E-01 DAV: 3 -0.677541737141E+03 0.17955E-03 -0.78921E-04 14624 0.606E-02 0.106E-01 DAV: 4 -0.677541726352E+03 0.10789E-04 -0.52824E-04 13920 0.474E-02 0.329E-02 DAV: 5 -0.677541729471E+03 -0.31193E-05 -0.72568E-05 14304 0.213E-02 244 F= -.69087114E+03 E0= -.69087114E+03 d E =-.714487E-02 trial-energy change: -0.007145 1 .order -0.007137 -0.008462 -0.005813 step: 0.7544(harm= 0.7544) dis= 0.02549 next Energy= -690.877507 (dE=-0.135E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677534955026E+03 0.67713E-02 -0.85246E+00 11264 0.537E+00 0.839E-01 DAV: 2 -0.677550590164E+03 -0.15635E-01 -0.18671E-01 13760 0.786E-01 0.395E-01 DAV: 3 -0.677549722423E+03 0.86774E-03 -0.37857E-03 14592 0.133E-01 0.234E-01 DAV: 4 -0.677549669082E+03 0.53341E-04 -0.26164E-03 13856 0.105E-01 0.726E-02 DAV: 5 -0.677549677557E+03 -0.84751E-05 -0.35367E-04 14368 0.472E-02 0.380E-02 DAV: 6 -0.677549688366E+03 -0.10809E-04 -0.13923E-04 13824 0.234E-02 0.232E-02 DAV: 7 -0.677549685311E+03 0.30551E-05 -0.10131E-05 9152 0.873E-03 245 F= -.69087719E+03 E0= -.69087719E+03 d E =-.132008E-01 curvature: -5.22 expect dE=-0.201E+00 dE for cont linesearch -0.243E-04 trial: gam= 0.86700 g(F)= 0.382E-01 g(S)= 0.338E-03 ort =-0.152E-02 (trialstep = 0.340E+00) search vector abs. value= 0.409E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677550238742E+03 -0.55038E-03 -0.38889E+00 11264 0.359E+00 0.671E-01 DAV: 2 -0.677557173068E+03 -0.69343E-02 -0.87445E-02 14176 0.525E-01 0.388E-01 DAV: 3 -0.677556695975E+03 0.47709E-03 -0.21202E-03 14848 0.962E-02 0.234E-01 DAV: 4 -0.677556629667E+03 0.66308E-04 -0.12700E-03 13920 0.756E-02 0.498E-02 DAV: 5 -0.677556636034E+03 -0.63671E-05 -0.20745E-04 14336 0.313E-02 0.322E-02 DAV: 6 -0.677556636948E+03 -0.91419E-06 -0.75463E-05 13472 0.169E-02 246 F= -.69088517E+03 E0= -.69088517E+03 d E =-.797066E-02 trial-energy change: -0.007971 1 .order -0.007945 -0.012636 -0.003253 step: 0.4576(harm= 0.4576) dis= 0.01219 next Energy= -690.885703 (dE=-0.851E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677556093806E+03 0.54223E-03 -0.46821E-01 11520 0.125E+00 0.236E-01 DAV: 2 -0.677556953840E+03 -0.86003E-03 -0.10690E-02 14144 0.183E-01 0.134E-01 DAV: 3 -0.677556898404E+03 0.55436E-04 -0.25094E-04 14848 0.333E-02 0.809E-02 DAV: 4 -0.677556892110E+03 0.62935E-05 -0.14883E-04 13920 0.259E-02 0.169E-02 DAV: 5 -0.677556893243E+03 -0.11329E-05 -0.23857E-05 11968 0.108E-02 247 F= -.69088574E+03 E0= -.69088574E+03 d E =-.854493E-02 curvature: -2.52 expect dE=-0.363E-01 dE for cont linesearch -0.178E-07 trial: gam= 0.33754 g(F)= 0.138E-01 g(S)= 0.679E-03 ort = 0.538E-04 (trialstep = 0.363E+00) search vector abs. value= 0.611E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677561246222E+03 -0.43541E-02 -0.58721E-01 11392 0.143E+00 0.320E-01 DAV: 2 -0.677562392714E+03 -0.11465E-02 -0.14895E-02 13664 0.220E-01 0.136E-01 DAV: 3 -0.677562299064E+03 0.93650E-04 -0.37439E-04 14720 0.435E-02 0.746E-02 DAV: 4 -0.677562283990E+03 0.15074E-04 -0.22087E-04 13984 0.318E-02 0.250E-02 DAV: 5 -0.677562281731E+03 0.22592E-05 -0.29835E-05 12800 0.150E-02 248 F= -.69089007E+03 E0= -.69089007E+03 d E =-.432780E-02 trial-energy change: -0.004328 1 .order -0.004325 -0.005252 -0.003397 step: 1.0285(harm= 1.0285) dis= 0.01078 next Energy= -690.893173 (dE=-0.743E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677563875757E+03 -0.15918E-02 -0.19656E+00 11264 0.261E+00 0.589E-01 DAV: 2 -0.677567699800E+03 -0.38240E-02 -0.49639E-02 13664 0.402E-01 0.250E-01 DAV: 3 -0.677567380847E+03 0.31895E-03 -0.12510E-03 14624 0.798E-02 0.137E-01 DAV: 4 -0.677567330300E+03 0.50547E-04 -0.73450E-04 13984 0.581E-02 0.453E-02 DAV: 5 -0.677567324288E+03 0.60116E-05 -0.10384E-04 14688 0.275E-02 0.219E-02 DAV: 6 -0.677567325027E+03 -0.73869E-06 -0.36248E-05 13312 0.122E-02 249 F= -.69089310E+03 E0= -.69089310E+03 d E =-.735723E-02 curvature: -2.17 expect dE=-0.564E-01 dE for cont linesearch -0.301E-05 trial: gam= 1.84889 g(F)= 0.257E-01 g(S)= 0.271E-03 ort =-0.291E-03 (trialstep = 0.130E+00) search vector abs. value= 0.234E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677570005595E+03 -0.26813E-02 -0.33781E-01 11456 0.109E+00 0.221E-01 DAV: 2 -0.677570667723E+03 -0.66213E-03 -0.83168E-03 13664 0.164E-01 0.923E-02 DAV: 3 -0.677570615133E+03 0.52590E-04 -0.17281E-04 14720 0.289E-02 0.540E-02 DAV: 4 -0.677570603374E+03 0.11760E-04 -0.12924E-04 13952 0.243E-02 0.161E-02 DAV: 5 -0.677570602235E+03 0.11388E-05 -0.17509E-05 10528 0.109E-02 250 F= -.69089600E+03 E0= -.69089600E+03 d E =-.290067E-02 trial-energy change: -0.002901 1 .order -0.002884 -0.003300 -0.002467 step: 0.5136(harm= 0.5136) dis= 0.01017 next Energy= -690.899629 (dE=-0.653E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677570302923E+03 0.30045E-03 -0.29541E+00 11264 0.321E+00 0.644E-01 DAV: 2 -0.677576060295E+03 -0.57574E-02 -0.72631E-02 13760 0.486E-01 0.274E-01 DAV: 3 -0.677575579060E+03 0.48124E-03 -0.15076E-03 14752 0.860E-02 0.160E-01 DAV: 4 -0.677575474054E+03 0.10501E-03 -0.11542E-03 13984 0.728E-02 0.487E-02 DAV: 5 -0.677575469220E+03 0.48344E-05 -0.17118E-04 14336 0.329E-02 0.268E-02 DAV: 6 -0.677575469186E+03 0.33906E-07 -0.61858E-05 13760 0.164E-02 251 F= -.69089967E+03 E0= -.69089967E+03 d E =-.657419E-02 curvature: -2.36 expect dE=-0.319E-01 dE for cont linesearch -0.711E-07 trial: gam= 0.48212 g(F)= 0.126E-01 g(S)= 0.974E-03 ort =-0.839E-04 (trialstep = 0.207E+00) search vector abs. value= 0.678E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677577531255E+03 -0.20620E-02 -0.27740E-01 11616 0.980E-01 0.214E-01 DAV: 2 -0.677578101914E+03 -0.57066E-03 -0.73760E-03 13856 0.156E-01 0.115E-01 DAV: 3 -0.677578059550E+03 0.42364E-04 -0.18646E-04 14816 0.297E-02 0.678E-02 DAV: 4 -0.677578049215E+03 0.10335E-04 -0.99955E-05 14144 0.218E-02 0.174E-02 DAV: 5 -0.677578048333E+03 0.88201E-06 -0.14203E-05 9760 0.979E-03 252 F= -.69090204E+03 E0= -.69090204E+03 d E =-.237411E-02 trial-energy change: -0.002374 1 .order -0.002357 -0.002787 -0.001928 step: 0.6703(harm= 0.6703) dis= 0.00700 next Energy= -690.904193 (dE=-0.452E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677578205023E+03 -0.15581E-03 -0.13973E+00 11264 0.220E+00 0.480E-01 DAV: 2 -0.677581055965E+03 -0.28509E-02 -0.36998E-02 13856 0.350E-01 0.259E-01 DAV: 3 -0.677580830360E+03 0.22561E-03 -0.92271E-04 14816 0.666E-02 0.152E-01 DAV: 4 -0.677580775667E+03 0.54693E-04 -0.51512E-04 14144 0.492E-02 0.392E-02 DAV: 5 -0.677580773844E+03 0.18231E-05 -0.81349E-05 14272 0.220E-02 253 F= -.69090427E+03 E0= -.69090427E+03 d E =-.460328E-02 curvature: -1.68 expect dE=-0.263E-01 dE for cont linesearch -0.893E-06 trial: gam= 1.15058 g(F)= 0.150E-01 g(S)= 0.631E-03 ort = 0.190E-03 (trialstep = 0.192E+00) search vector abs. value= 0.106E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677584803591E+03 -0.40279E-02 -0.34280E-01 11392 0.110E+00 0.243E-01 DAV: 2 -0.677585454828E+03 -0.65124E-03 -0.88994E-03 13344 0.171E-01 0.822E-02 DAV: 3 -0.677585405319E+03 0.49509E-04 -0.23720E-04 14816 0.326E-02 0.471E-02 DAV: 4 -0.677585391718E+03 0.13601E-04 -0.10121E-04 13792 0.217E-02 0.173E-02 DAV: 5 -0.677585390729E+03 0.98823E-06 -0.11485E-05 8896 0.897E-03 254 F= -.69090693E+03 E0= -.69090693E+03 d E =-.265595E-02 trial-energy change: -0.002656 1 .order -0.002648 -0.003041 -0.002256 step: 0.7425(harm= 0.7425) dis= 0.00963 next Energy= -690.910162 (dE=-0.589E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677589783584E+03 -0.43919E-02 -0.28317E+00 11264 0.315E+00 0.693E-01 DAV: 2 -0.677595033119E+03 -0.52495E-02 -0.72504E-02 13440 0.488E-01 0.242E-01 DAV: 3 -0.677594585699E+03 0.44742E-03 -0.20136E-03 14752 0.943E-02 0.139E-01 DAV: 4 -0.677594463163E+03 0.12254E-03 -0.82740E-04 13792 0.624E-02 0.504E-02 DAV: 5 -0.677594463253E+03 -0.89523E-07 -0.11449E-04 14848 0.262E-02 0.267E-02 DAV: 6 -0.677594461182E+03 0.20709E-05 -0.53548E-05 13312 0.157E-02 255 F= -.69091032E+03 E0= -.69091032E+03 d E =-.604749E-02 curvature: -2.48 expect dE=-0.284E-01 dE for cont linesearch -0.434E-05 trial: gam= 0.72947 g(F)= 0.110E-01 g(S)= 0.474E-03 ort = 0.431E-03 (trialstep = 0.302E+00) search vector abs. value= 0.684E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677596586756E+03 -0.21235E-02 -0.56544E-01 11456 0.141E+00 0.335E-01 DAV: 2 -0.677597840601E+03 -0.12538E-02 -0.15228E-02 13952 0.223E-01 0.173E-01 DAV: 3 -0.677597717411E+03 0.12319E-03 -0.36417E-04 14848 0.450E-02 0.101E-01 DAV: 4 -0.677597694572E+03 0.22838E-04 -0.22136E-04 14176 0.323E-02 0.241E-02 DAV: 5 -0.677597693359E+03 0.12135E-05 -0.41334E-05 13664 0.162E-02 256 F= -.69091276E+03 E0= -.69091276E+03 d E =-.244313E-02 trial-energy change: -0.002443 1 .order -0.002441 -0.003552 -0.001330 step: 0.4826(harm= 0.4826) dis= 0.00474 next Energy= -690.913161 (dE=-0.284E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677598166791E+03 -0.47222E-03 -0.20257E-01 11584 0.843E-01 0.202E-01 DAV: 2 -0.677598620211E+03 -0.45342E-03 -0.54906E-03 13920 0.134E-01 0.103E-01 DAV: 3 -0.677598576442E+03 0.43770E-04 -0.12858E-04 14848 0.269E-02 0.598E-02 DAV: 4 -0.677598567514E+03 0.89276E-05 -0.78106E-05 14176 0.197E-02 257 F= -.69091316E+03 E0= -.69091316E+03 d E =-.283800E-02 curvature: -1.40 expect dE=-0.113E-01 dE for cont linesearch -0.360E-05 trial: gam= 0.74306 g(F)= 0.727E-02 g(S)= 0.755E-03 ort =-0.419E-03 (trialstep = 0.338E+00) search vector abs. value= 0.452E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677597614682E+03 0.96176E-03 -0.51308E-01 11520 0.134E+00 0.257E-01 DAV: 2 -0.677598668697E+03 -0.10540E-02 -0.12513E-02 13664 0.200E-01 0.120E-01 DAV: 3 -0.677598592998E+03 0.75699E-04 -0.22752E-04 14848 0.340E-02 0.716E-02 DAV: 4 -0.677598579579E+03 0.13419E-04 -0.20352E-04 14048 0.306E-02 0.182E-02 DAV: 5 -0.677598579831E+03 -0.25186E-06 -0.31644E-05 12992 0.125E-02 258 F= -.69091541E+03 E0= -.69091541E+03 d E =-.224650E-02 trial-energy change: -0.002246 1 .order -0.002207 -0.002608 -0.001807 step: 1.1007(harm= 1.1007) dis= 0.00848 next Energy= -690.917405 (dE=-0.425E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677590508100E+03 0.80715E-02 -0.26083E+00 11264 0.302E+00 0.582E-01 DAV: 2 -0.677595866861E+03 -0.53588E-02 -0.63494E-02 13664 0.451E-01 0.271E-01 DAV: 3 -0.677595477601E+03 0.38926E-03 -0.11359E-03 14848 0.759E-02 0.162E-01 DAV: 4 -0.677595406683E+03 0.70919E-04 -0.10349E-03 14048 0.692E-02 0.403E-02 DAV: 5 -0.677595406999E+03 -0.31654E-06 -0.16479E-04 14112 0.282E-02 0.264E-02 DAV: 6 -0.677595407653E+03 -0.65404E-06 -0.45525E-05 12800 0.130E-02 259 F= -.69091724E+03 E0= -.69091724E+03 d E =-.408103E-02 curvature: -3.22 expect dE=-0.463E-01 dE for cont linesearch -0.228E-04 trial: gam= 1.79602 g(F)= 0.142E-01 g(S)= 0.184E-03 ort =-0.565E-03 (trialstep = 0.140E+00) search vector abs. value= 0.158E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677595635692E+03 -0.22869E-03 -0.31537E-01 11648 0.104E+00 0.173E-01 DAV: 2 -0.677596253101E+03 -0.61741E-03 -0.75325E-03 13760 0.155E-01 0.878E-02 DAV: 3 -0.677596213372E+03 0.39729E-04 -0.14080E-04 14752 0.251E-02 0.538E-02 DAV: 4 -0.677596204087E+03 0.92849E-05 -0.10542E-04 13952 0.215E-02 0.139E-02 DAV: 5 -0.677596204535E+03 -0.44767E-06 -0.14445E-05 9984 0.934E-03 260 F= -.69091885E+03 E0= -.69091885E+03 d E =-.160881E-02 trial-energy change: -0.001609 1 .order -0.001595 -0.001873 -0.001317 step: 0.4725(harm= 0.4725) dis= 0.00672 next Energy= -690.920398 (dE=-0.316E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677592785415E+03 0.34187E-02 -0.17701E+00 11264 0.247E+00 0.406E-01 DAV: 2 -0.677596231318E+03 -0.34459E-02 -0.42173E-02 13760 0.367E-01 0.210E-01 DAV: 3 -0.677595996615E+03 0.23470E-03 -0.78647E-04 14752 0.595E-02 0.129E-01 DAV: 4 -0.677595936646E+03 0.59969E-04 -0.61851E-04 13952 0.518E-02 0.338E-02 DAV: 5 -0.677595938301E+03 -0.16554E-05 -0.91234E-05 14336 0.227E-02 261 F= -.69092048E+03 E0= -.69092048E+03 d E =-.324155E-02 curvature: -2.79 expect dE=-0.151E-01 dE for cont linesearch -0.207E-05 trial: gam= 0.24423 g(F)= 0.535E-02 g(S)= 0.572E-04 ort = 0.342E-03 (trialstep = 0.207E+00) search vector abs. value= 0.150E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677597174953E+03 -0.12383E-02 -0.73452E-02 11904 0.512E-01 0.136E-01 DAV: 2 -0.677597319149E+03 -0.14420E-03 -0.19036E-03 14336 0.807E-02 0.850E-02 DAV: 3 -0.677597302277E+03 0.16872E-04 -0.65594E-05 14336 0.190E-02 0.450E-02 DAV: 4 -0.677597300455E+03 0.18224E-05 -0.30502E-05 13184 0.122E-02 262 F= -.69092143E+03 E0= -.69092143E+03 d E =-.951484E-03 trial-energy change: -0.000951 1 .order -0.000934 -0.001135 -0.000733 step: 0.5836(harm= 0.5836) dis= 0.00242 next Energy= -690.922085 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677598418782E+03 -0.11165E-02 -0.24450E-01 11520 0.934E-01 0.247E-01 DAV: 2 -0.677598881916E+03 -0.46313E-03 -0.61937E-03 14336 0.146E-01 0.157E-01 DAV: 3 -0.677598819287E+03 0.62630E-04 -0.21300E-04 14720 0.344E-02 0.828E-02 DAV: 4 -0.677598810065E+03 0.92221E-05 -0.10841E-04 14336 0.229E-02 0.197E-02 DAV: 5 -0.677598808662E+03 0.14026E-05 -0.17417E-05 9280 0.115E-02 263 F= -.69092219E+03 E0= -.69092219E+03 d E =-.170730E-02 curvature: -0.80 expect dE=-0.377E-02 dE for cont linesearch -0.411E-05 trial: gam= 0.85182 g(F)= 0.463E-02 g(S)= 0.941E-04 ort = 0.278E-03 (trialstep = 0.263E+00) search vector abs. value= 0.161E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677599409659E+03 -0.59959E-03 -0.13418E-01 11520 0.690E-01 0.144E-01 DAV: 2 -0.677599635367E+03 -0.22571E-03 -0.28866E-03 13856 0.987E-02 0.490E-02 DAV: 3 -0.677599613034E+03 0.22334E-04 -0.69360E-05 14816 0.175E-02 0.273E-02 DAV: 4 -0.677599608223E+03 0.48101E-05 -0.35787E-05 13856 0.126E-02 264 F= -.69092330E+03 E0= -.69092330E+03 d E =-.111208E-02 trial-energy change: -0.001112 1 .order -0.001099 -0.001306 -0.000892 step: 0.8305(harm= 0.8305) dis= 0.00320 next Energy= -690.924251 (dE=-0.206E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677599179482E+03 0.43355E-03 -0.62470E-01 11328 0.149E+00 0.312E-01 DAV: 2 -0.677600205977E+03 -0.10265E-02 -0.13355E-02 13824 0.213E-01 0.108E-01 DAV: 3 -0.677600102653E+03 0.10332E-03 -0.34517E-04 14816 0.388E-02 0.597E-02 DAV: 4 -0.677600080339E+03 0.22315E-04 -0.16712E-04 13984 0.275E-02 0.189E-02 DAV: 5 -0.677600081999E+03 -0.16604E-05 -0.24417E-05 12960 0.127E-02 265 F= -.69092443E+03 E0= -.69092443E+03 d E =-.224474E-02 curvature: -1.35 expect dE=-0.583E-02 dE for cont linesearch -0.172E-04 trial: gam= 0.91187 g(F)= 0.429E-02 g(S)= 0.422E-04 ort = 0.453E-03 (trialstep = 0.327E+00) search vector abs. value= 0.185E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677600699500E+03 -0.61916E-03 -0.23263E-01 11456 0.908E-01 0.198E-01 DAV: 2 -0.677601123902E+03 -0.42440E-03 -0.53168E-03 14336 0.134E-01 0.112E-01 DAV: 3 -0.677601084021E+03 0.39881E-04 -0.13546E-04 14848 0.254E-02 0.623E-02 DAV: 4 -0.677601078692E+03 0.53296E-05 -0.74095E-05 14016 0.185E-02 266 F= -.69092556E+03 E0= -.69092556E+03 d E =-.112588E-02 trial-energy change: -0.001126 1 .order -0.001084 -0.001550 -0.000618 step: 0.4817(harm= 0.5433) dis= 0.00191 next Energy= -690.925711 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677601169025E+03 -0.85004E-04 -0.52671E-02 11840 0.432E-01 0.958E-02 DAV: 2 -0.677601266027E+03 -0.97001E-04 -0.12171E-03 14336 0.642E-02 0.547E-02 DAV: 3 -0.677601257322E+03 0.87050E-05 -0.29306E-05 12928 0.119E-02 267 F= -.69092580E+03 E0= -.69092580E+03 d E =-.136250E-02 curvature: -0.98 expect dE=-0.239E-02 dE for cont linesearch -0.482E-04 ZBRENT: increasing intervall opt : 0.7915 next Energy= -690.925804 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677600736488E+03 0.52954E-03 -0.20713E-01 11456 0.856E-01 0.189E-01 DAV: 2 -0.677601095661E+03 -0.35917E-03 -0.45893E-03 14336 0.125E-01 0.108E-01 DAV: 3 -0.677601060611E+03 0.35049E-04 -0.12452E-04 14848 0.241E-02 0.591E-02 DAV: 4 -0.677601055481E+03 0.51304E-05 -0.63299E-05 14016 0.177E-02 268 F= -.69092570E+03 E0= -.69092570E+03 d E =-.127042E-02 curvature: -0.15 expect dE=-0.118E-02 dE for cont linesearch -0.251E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5910 next Energy= -690.925849 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677601135570E+03 -0.74958E-04 -0.87059E-02 11584 0.556E-01 0.118E-01 DAV: 2 -0.677601290348E+03 -0.15478E-03 -0.19539E-03 14336 0.818E-02 0.673E-02 DAV: 3 -0.677601273787E+03 0.16562E-04 -0.52040E-05 14624 0.158E-02 0.379E-02 DAV: 4 -0.677601270817E+03 0.29697E-05 -0.27440E-05 12288 0.113E-02 269 F= -.69092585E+03 E0= -.69092585E+03 d E =-.141566E-02 curvature: -0.31 expect dE=-0.118E-02 dE for cont linesearch -0.949E-06 trial: gam= 0.96247 g(F)= 0.367E-02 g(S)= 0.827E-04 ort = 0.236E-03 (trialstep = 0.329E+00) search vector abs. value= 0.214E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677601238794E+03 0.34993E-04 -0.25425E-01 11392 0.915E-01 0.145E-01 DAV: 2 -0.677601684517E+03 -0.44572E-03 -0.54753E-03 14080 0.133E-01 0.800E-02 DAV: 3 -0.677601652289E+03 0.32227E-04 -0.12512E-04 14848 0.230E-02 0.475E-02 DAV: 4 -0.677601644612E+03 0.76779E-05 -0.75839E-05 14016 0.186E-02 270 F= -.69092690E+03 E0= -.69092690E+03 d E =-.104752E-02 trial-energy change: -0.001048 1 .order -0.001038 -0.001310 -0.000765 step: 0.7922(harm= 0.7922) dis= 0.00353 next Energy= -690.927425 (dE=-0.158E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677600660605E+03 0.99168E-03 -0.50431E-01 11328 0.129E+00 0.210E-01 DAV: 2 -0.677601547795E+03 -0.88719E-03 -0.10919E-02 14080 0.188E-01 0.115E-01 DAV: 3 -0.677601490392E+03 0.57403E-04 -0.25135E-04 14848 0.327E-02 0.672E-02 DAV: 4 -0.677601479042E+03 0.11350E-04 -0.14812E-04 14048 0.262E-02 0.176E-02 DAV: 5 -0.677601481118E+03 -0.20765E-05 -0.26469E-05 12480 0.125E-02 271 F= -.69092766E+03 E0= -.69092766E+03 d E =-.181166E-02 curvature: -2.13 expect dE=-0.946E-02 dE for cont linesearch -0.587E-04 trial: gam= 0.88038 g(F)= 0.439E-02 g(S)= 0.520E-04 ort = 0.768E-03 (trialstep = 0.403E+00) search vector abs. value= 0.224E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677600438413E+03 0.10406E-02 -0.38277E-01 11328 0.116E+00 0.246E-01 DAV: 2 -0.677601087054E+03 -0.64864E-03 -0.85821E-03 14304 0.171E-01 0.150E-01 DAV: 3 -0.677601025395E+03 0.61658E-04 -0.27178E-04 14848 0.354E-02 0.813E-02 DAV: 4 -0.677601022215E+03 0.31806E-05 -0.13378E-04 14272 0.244E-02 0.192E-02 DAV: 5 -0.677601022967E+03 -0.75174E-06 -0.20608E-05 10464 0.114E-02 272 F= -.69092913E+03 E0= -.69092913E+03 d E =-.146359E-02 trial-energy change: -0.001464 1 .order -0.001466 -0.002065 -0.000867 step: 0.6951(harm= 0.6951) dis= 0.00344 next Energy= -690.929441 (dE=-0.178E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677599643443E+03 0.13788E-02 -0.20081E-01 11392 0.839E-01 0.178E-01 DAV: 2 -0.677599991108E+03 -0.34767E-03 -0.45204E-03 14304 0.124E-01 0.108E-01 DAV: 3 -0.677599958849E+03 0.32259E-04 -0.13719E-04 14848 0.254E-02 0.582E-02 DAV: 4 -0.677599957128E+03 0.17215E-05 -0.69006E-05 14272 0.178E-02 273 F= -.69092944E+03 E0= -.69092944E+03 d E =-.178127E-02 curvature: -1.52 expect dE=-0.465E-02 dE for cont linesearch -0.343E-05 trial: gam= 0.95720 g(F)= 0.289E-02 g(S)= 0.170E-03 ort =-0.225E-03 (trialstep = 0.446E+00) search vector abs. value= 0.231E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677599705675E+03 0.25317E-03 -0.42619E-01 11328 0.120E+00 0.189E-01 DAV: 2 -0.677600547683E+03 -0.84201E-03 -0.94472E-03 14144 0.174E-01 0.108E-01 DAV: 3 -0.677600509027E+03 0.38656E-04 -0.17042E-04 14656 0.263E-02 0.674E-02 DAV: 4 -0.677600505493E+03 0.35350E-05 -0.12979E-04 14112 0.244E-02 0.136E-02 DAV: 5 -0.677600506799E+03 -0.13061E-05 -0.21820E-05 11552 0.103E-02 274 F= -.69093042E+03 E0= -.69093042E+03 d E =-.981182E-03 trial-energy change: -0.000981 1 .order -0.000920 -0.001271 -0.000570 step: 0.6526(harm= 0.8096) dis= 0.00345 next Energy= -690.930561 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677600322333E+03 0.18316E-03 -0.90844E-02 11456 0.556E-01 0.874E-02 DAV: 2 -0.677600505695E+03 -0.18336E-03 -0.20363E-03 14176 0.807E-02 0.488E-02 DAV: 3 -0.677600498027E+03 0.76682E-05 -0.34375E-05 12064 0.120E-02 275 F= -.69093061E+03 E0= -.69093061E+03 d E =-.116822E-02 curvature: -2.67 expect dE=-0.975E-02 dE for cont linesearch -0.331E-04 trial: gam= 0.82952 g(F)= 0.345E-02 g(S)= 0.201E-03 ort = 0.535E-03 (trialstep = 0.488E+00) search vector abs. value= 0.204E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677602622222E+03 -0.21165E-02 -0.51490E-01 11328 0.133E+00 0.260E-01 DAV: 2 -0.677603566471E+03 -0.94425E-03 -0.11668E-02 14240 0.197E-01 0.161E-01 DAV: 3 -0.677603487313E+03 0.79158E-04 -0.29866E-04 14848 0.375E-02 0.924E-02 DAV: 4 -0.677603477164E+03 0.10149E-04 -0.16913E-04 14016 0.279E-02 0.205E-02 DAV: 5 -0.677603477386E+03 -0.22215E-06 -0.28984E-05 12064 0.128E-02 276 F= -.69093207E+03 E0= -.69093207E+03 d E =-.145669E-02 trial-energy change: -0.001457 1 .order -0.001433 -0.001995 -0.000871 step: 0.8654(harm= 0.8654) dis= 0.00441 next Energy= -690.932381 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677604462158E+03 -0.98499E-03 -0.31101E-01 11328 0.103E+00 0.203E-01 DAV: 2 -0.677605057690E+03 -0.59553E-03 -0.72077E-03 14272 0.154E-01 0.125E-01 DAV: 3 -0.677605010691E+03 0.46999E-04 -0.17090E-04 14848 0.287E-02 0.719E-02 DAV: 4 -0.677605003877E+03 0.68132E-05 -0.10107E-04 14080 0.216E-02 0.155E-02 DAV: 5 -0.677605003640E+03 0.23728E-06 -0.16977E-05 10464 0.101E-02 277 F= -.69093241E+03 E0= -.69093241E+03 d E =-.180141E-02 curvature: -2.16 expect dE=-0.767E-02 dE for cont linesearch -0.137E-06 trial: gam= 1.24686 g(F)= 0.350E-02 g(S)= 0.493E-04 ort =-0.360E-04 (trialstep = 0.327E+00) search vector abs. value= 0.352E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677606064226E+03 -0.10603E-02 -0.33823E-01 11328 0.108E+00 0.225E-01 DAV: 2 -0.677606734239E+03 -0.67001E-03 -0.80133E-03 13504 0.162E-01 0.884E-02 DAV: 3 -0.677606685584E+03 0.48654E-04 -0.17682E-04 14720 0.282E-02 0.517E-02 DAV: 4 -0.677606674023E+03 0.11561E-04 -0.91601E-05 13824 0.212E-02 0.136E-02 DAV: 5 -0.677606674562E+03 -0.53937E-06 -0.14277E-05 9824 0.860E-03 278 F= -.69093327E+03 E0= -.69093327E+03 d E =-.853701E-03 trial-energy change: -0.000854 1 .order -0.000834 -0.001145 -0.000523 step: 0.6012(harm= 0.6012) dis= 0.00390 next Energy= -690.933466 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677607161493E+03 -0.48747E-03 -0.23881E-01 11392 0.910E-01 0.191E-01 DAV: 2 -0.677607635546E+03 -0.47405E-03 -0.56723E-03 13536 0.136E-01 0.749E-02 DAV: 3 -0.677607600881E+03 0.34665E-04 -0.12399E-04 14720 0.237E-02 0.437E-02 DAV: 4 -0.677607592478E+03 0.84030E-05 -0.65264E-05 13824 0.181E-02 279 F= -.69093350E+03 E0= -.69093350E+03 d E =-.108277E-02 curvature: -3.02 expect dE=-0.119E-01 dE for cont linesearch -0.279E-05 trial: gam= 0.94962 g(F)= 0.389E-02 g(S)= 0.427E-04 ort =-0.180E-03 (trialstep = 0.380E+00) search vector abs. value= 0.354E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677607646009E+03 -0.45128E-04 -0.44867E-01 11328 0.124E+00 0.243E-01 DAV: 2 -0.677608555088E+03 -0.90908E-03 -0.11012E-02 13856 0.192E-01 0.149E-01 DAV: 3 -0.677608491476E+03 0.63613E-04 -0.26794E-04 14784 0.346E-02 0.901E-02 DAV: 4 -0.677608480362E+03 0.11114E-04 -0.17206E-04 14176 0.278E-02 0.218E-02 DAV: 5 -0.677608479996E+03 0.36550E-06 -0.28355E-05 12320 0.129E-02 280 F= -.69093457E+03 E0= -.69093457E+03 d E =-.107703E-02 trial-energy change: -0.001077 1 .order -0.001039 -0.001431 -0.000647 step: 0.6942(harm= 0.6942) dis= 0.00483 next Energy= -690.934802 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677607997005E+03 0.48336E-03 -0.30581E-01 11328 0.102E+00 0.203E-01 DAV: 2 -0.677608631193E+03 -0.63419E-03 -0.75653E-03 13888 0.158E-01 0.122E-01 DAV: 3 -0.677608587501E+03 0.43691E-04 -0.17210E-04 14784 0.278E-02 0.741E-02 DAV: 4 -0.677608579746E+03 0.77549E-05 -0.11417E-04 14144 0.224E-02 0.174E-02 DAV: 5 -0.677608579452E+03 0.29487E-06 -0.17853E-05 10528 0.104E-02 281 F= -.69093482E+03 E0= -.69093482E+03 d E =-.132792E-02 curvature: -3.26 expect dE=-0.116E-01 dE for cont linesearch -0.300E-05 trial: gam= 0.96778 g(F)= 0.355E-02 g(S)= 0.135E-04 ort =-0.180E-03 (trialstep = 0.431E+00) search vector abs. value= 0.363E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677606902058E+03 0.16777E-02 -0.67238E-01 11328 0.148E+00 0.226E-01 DAV: 2 -0.677608250180E+03 -0.13481E-02 -0.15825E-02 13344 0.221E-01 0.130E-01 DAV: 3 -0.677608155635E+03 0.94544E-04 -0.31214E-04 14816 0.379E-02 0.822E-02 DAV: 4 -0.677608126027E+03 0.29608E-04 -0.27155E-04 13856 0.355E-02 0.229E-02 DAV: 5 -0.677608128700E+03 -0.26723E-05 -0.51697E-05 13856 0.158E-02 282 F= -.69093573E+03 E0= -.69093573E+03 d E =-.905672E-03 trial-energy change: -0.000906 1 .order -0.000899 -0.001460 -0.000337 step: 0.5605(harm= 0.5605) dis= 0.00432 next Energy= -690.935772 (dE=-0.949E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677607655443E+03 0.47058E-03 -0.60434E-02 11584 0.443E-01 0.704E-02 DAV: 2 -0.677607780846E+03 -0.12540E-03 -0.14656E-03 13344 0.669E-02 0.382E-02 DAV: 3 -0.677607773047E+03 0.77989E-05 -0.26240E-05 12000 0.115E-02 283 F= -.69093578E+03 E0= -.69093578E+03 d E =-.954665E-03 curvature: -3.01 expect dE=-0.757E-02 dE for cont linesearch -0.409E-06 trial: gam= 0.62355 g(F)= 0.248E-02 g(S)= 0.406E-04 ort = 0.703E-04 (trialstep = 0.457E+00) search vector abs. value= 0.167E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677605494818E+03 0.22860E-02 -0.34261E-01 11328 0.109E+00 0.240E-01 DAV: 2 -0.677606119807E+03 -0.62499E-03 -0.82419E-03 13792 0.165E-01 0.151E-01 DAV: 3 -0.677606058283E+03 0.61524E-04 -0.22639E-04 14848 0.331E-02 0.856E-02 DAV: 4 -0.677606050338E+03 0.79446E-05 -0.14193E-04 13984 0.258E-02 0.190E-02 DAV: 5 -0.677606051658E+03 -0.13197E-05 -0.24531E-05 11712 0.117E-02 284 F= -.69093648E+03 E0= -.69093648E+03 d E =-.702327E-03 trial-energy change: -0.000702 1 .order -0.000711 -0.001170 -0.000252 step: 0.5824(harm= 0.5824) dis= 0.00276 next Energy= -690.936523 (dE=-0.745E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677605376367E+03 0.67397E-03 -0.25988E-02 11712 0.299E-01 0.675E-02 DAV: 2 -0.677605428791E+03 -0.52425E-04 -0.65528E-04 13824 0.458E-02 0.403E-02 DAV: 3 -0.677605424264E+03 0.45276E-05 -0.13199E-05 10176 0.872E-03 285 F= -.69093652E+03 E0= -.69093652E+03 d E =-.738837E-03 curvature: -1.90 expect dE=-0.210E-02 dE for cont linesearch -0.823E-06 trial: gam= 0.43572 g(F)= 0.103E-02 g(S)= 0.762E-04 ort = 0.850E-04 (trialstep = 0.482E+00) search vector abs. value= 0.435E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677603190641E+03 0.22382E-02 -0.89187E-02 11328 0.553E-01 0.152E-01 DAV: 2 -0.677603327671E+03 -0.13703E-03 -0.24031E-03 14016 0.878E-02 0.648E-02 DAV: 3 -0.677603300548E+03 0.27123E-04 -0.75999E-05 14816 0.196E-02 0.333E-02 DAV: 4 -0.677603296837E+03 0.37111E-05 -0.27957E-05 13120 0.127E-02 286 F= -.69093678E+03 E0= -.69093678E+03 d E =-.260988E-03 trial-energy change: -0.000261 1 .order -0.000269 -0.000550 0.000013 step: 0.4710(harm= 0.4710) dis= 0.00146 next Energy= -690.936785 (dE=-0.269E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677603353526E+03 -0.52978E-04 -0.55165E-05 12800 0.144E-02 0.512E-03 DAV: 2 -0.677603354140E+03 -0.61372E-06 -0.21982E-06 7168 0.317E-03 287 F= -.69093678E+03 E0= -.69093678E+03 d E =-.263462E-03 curvature: -0.90 expect dE=-0.808E-03 dE for cont linesearch -0.790E-07 trial: gam= 0.80379 g(F)= 0.892E-03 g(S)= 0.686E-05 ort = 0.196E-04 (trialstep = 0.480E+00) search vector abs. value= 0.374E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677601483466E+03 0.18701E-02 -0.79637E-02 11328 0.515E-01 0.113E-01 DAV: 2 -0.677601596836E+03 -0.11337E-03 -0.20163E-03 13856 0.803E-02 0.617E-02 DAV: 3 -0.677601579443E+03 0.17393E-04 -0.52123E-05 14784 0.155E-02 0.359E-02 DAV: 4 -0.677601577401E+03 0.20429E-05 -0.29556E-05 13888 0.111E-02 288 F= -.69093711E+03 E0= -.69093711E+03 d E =-.334732E-03 trial-energy change: -0.000335 1 .order -0.000330 -0.000439 -0.000221 step: 0.9681(harm= 0.9681) dis= 0.00237 next Energy= -690.937223 (dE=-0.443E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677599472744E+03 0.21067E-02 -0.82526E-02 11328 0.524E-01 0.117E-01 DAV: 2 -0.677599590583E+03 -0.11784E-03 -0.20947E-03 13984 0.819E-02 0.640E-02 DAV: 3 -0.677599573493E+03 0.17090E-04 -0.54595E-05 14848 0.159E-02 0.367E-02 DAV: 4 -0.677599572266E+03 0.12274E-05 -0.30487E-05 13952 0.113E-02 289 F= -.69093726E+03 E0= -.69093726E+03 d E =-.475309E-03 curvature: -1.98 expect dE=-0.237E-02 dE for cont linesearch -0.120E-05 trial: gam= 1.24520 g(F)= 0.119E-02 g(S)= 0.108E-04 ort = 0.477E-04 (trialstep = 0.304E+00) search vector abs. value= 0.712E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677598204583E+03 0.13689E-02 -0.60100E-02 11328 0.438E-01 0.867E-02 DAV: 2 -0.677598308477E+03 -0.10389E-03 -0.15325E-03 13888 0.688E-02 0.394E-02 DAV: 3 -0.677598298154E+03 0.10323E-04 -0.39637E-05 14400 0.129E-02 0.235E-02 DAV: 4 -0.677598296545E+03 0.16089E-05 -0.16252E-05 10816 0.894E-03 290 F= -.69093755E+03 E0= -.69093755E+03 d E =-.294632E-03 trial-energy change: -0.000295 1 .order -0.000286 -0.000381 -0.000192 step: 0.6103(harm= 0.6103) dis= 0.00186 next Energy= -690.937638 (dE=-0.383E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677596715414E+03 0.15827E-02 -0.61071E-02 11328 0.442E-01 0.876E-02 DAV: 2 -0.677596818959E+03 -0.10355E-03 -0.15492E-03 13888 0.692E-02 0.399E-02 DAV: 3 -0.677596808104E+03 0.10856E-04 -0.41139E-05 14368 0.132E-02 0.238E-02 DAV: 4 -0.677596806190E+03 0.19141E-05 -0.16160E-05 10816 0.913E-03 291 F= -.69093764E+03 E0= -.69093764E+03 d E =-.387355E-03 curvature: -1.73 expect dE=-0.143E-02 dE for cont linesearch -0.179E-06 trial: gam= 0.86577 g(F)= 0.788E-03 g(S)= 0.388E-04 ort =-0.272E-04 (trialstep = 0.365E+00) search vector abs. value= 0.612E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677595867918E+03 0.94019E-03 -0.70569E-02 11328 0.471E-01 0.887E-02 DAV: 2 -0.677596014453E+03 -0.14654E-03 -0.17710E-03 13792 0.744E-02 0.491E-02 DAV: 3 -0.677596004127E+03 0.10326E-04 -0.36633E-05 13920 0.128E-02 0.300E-02 DAV: 4 -0.677596002755E+03 0.13713E-05 -0.27339E-05 12928 0.110E-02 292 F= -.69093788E+03 E0= -.69093788E+03 d E =-.232983E-03 trial-energy change: -0.000233 1 .order -0.000219 -0.000293 -0.000145 step: 0.7201(harm= 0.7201) dis= 0.00217 next Energy= -690.937932 (dE=-0.289E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677594964669E+03 0.10395E-02 -0.67068E-02 11328 0.459E-01 0.881E-02 DAV: 2 -0.677595105892E+03 -0.14122E-03 -0.17007E-03 13824 0.729E-02 0.492E-02 DAV: 3 -0.677595095841E+03 0.10051E-04 -0.34618E-05 13536 0.126E-02 0.300E-02 DAV: 4 -0.677595094538E+03 0.13024E-05 -0.27331E-05 12832 0.109E-02 293 F= -.69093797E+03 E0= -.69093797E+03 d E =-.330622E-03 curvature: -2.74 expect dE=-0.285E-02 dE for cont linesearch -0.653E-06 trial: gam= 1.01511 g(F)= 0.978E-03 g(S)= 0.596E-04 ort = 0.382E-04 (trialstep = 0.359E+00) search vector abs. value= 0.742E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677595132090E+03 -0.36249E-04 -0.80373E-02 11328 0.511E-01 0.111E-01 DAV: 2 -0.677595304490E+03 -0.17240E-03 -0.20497E-03 13568 0.801E-02 0.451E-02 DAV: 3 -0.677595292416E+03 0.12075E-04 -0.47425E-05 14144 0.144E-02 0.268E-02 DAV: 4 -0.677595290592E+03 0.18234E-05 -0.24354E-05 13728 0.103E-02 294 F= -.69093826E+03 E0= -.69093826E+03 d E =-.287671E-03 trial-energy change: -0.000288 1 .order -0.000260 -0.000387 -0.000133 step: 0.5486(harm= 0.5486) dis= 0.00188 next Energy= -690.938269 (dE=-0.295E-03) reached required accuracy - stopping structural energy minimisation