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 0.461478764341E+04 0.46148E+04 -0.32023E+05 4256 0.174E+03 DAV: 2 -0.338350981642E+03 -0.49531E+04 -0.48351E+04 5184 0.383E+02 DAV: 3 -0.742089667831E+03 -0.40374E+03 -0.40209E+03 5536 0.115E+02 DAV: 4 -0.751297088621E+03 -0.92074E+01 -0.91817E+01 5792 0.168E+01 DAV: 5 -0.751792136843E+03 -0.49505E+00 -0.49487E+00 6816 0.266E+00 0.133E+02 DAV: 6 -0.674030394174E+03 0.77762E+02 -0.32557E+02 5088 0.292E+01 0.767E+01 DAV: 7 -0.674089077105E+03 -0.58683E-01 -0.21651E+01 5344 0.769E+00 0.125E+01 DAV: 8 -0.673919833469E+03 0.16924E+00 -0.12556E+00 5664 0.221E+00 0.401E+00 DAV: 9 -0.673916189555E+03 0.36439E-02 -0.24033E-01 5280 0.111E+00 0.106E+00 DAV: 10 -0.673923934888E+03 -0.77453E-02 -0.58379E-02 5824 0.575E-01 0.531E-01 DAV: 11 -0.673926581948E+03 -0.26471E-02 -0.11963E-02 5056 0.252E-01 0.254E-01 DAV: 12 -0.673926845883E+03 -0.26393E-03 -0.41761E-03 4992 0.157E-01 0.827E-02 DAV: 13 -0.673926867406E+03 -0.21523E-04 -0.14762E-03 5248 0.965E-02 0.566E-02 DAV: 14 -0.673926882632E+03 -0.15227E-04 -0.54360E-04 4960 0.549E-02 1 F= -.68607040E+03 E0= -.68607040E+03 d E =-.686070E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.336E+01 g(S)= 0.143E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.351E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.672119439830E+03 0.18074E+01 -0.47563E+02 4736 0.417E+01 0.150E+01 DAV: 2 -0.672745338157E+03 -0.62590E+00 -0.15088E+01 5344 0.718E+00 0.995E+00 DAV: 3 -0.672470899045E+03 0.27444E+00 -0.11828E+00 5216 0.216E+00 0.585E+00 DAV: 4 -0.672405432140E+03 0.65467E-01 -0.24369E-01 5312 0.108E+00 0.177E+00 DAV: 5 -0.672400727752E+03 0.47044E-02 -0.56819E-02 5600 0.559E-01 0.437E-01 DAV: 6 -0.672399966651E+03 0.76110E-03 -0.16480E-02 5088 0.240E-01 0.258E-01 DAV: 7 -0.672399307300E+03 0.65935E-03 -0.22546E-03 5280 0.981E-02 0.130E-01 DAV: 8 -0.672399163593E+03 0.14371E-03 -0.57904E-04 5184 0.574E-02 0.455E-02 DAV: 9 -0.672399114114E+03 0.49480E-04 -0.14134E-04 4256 0.334E-02 2 F= -.68445043E+03 E0= -.68445043E+03 d E =0.161997E+01 trial-energy change: 1.619972 1 .order 1.808144 -3.506654 7.122941 step: 0.3542(harm= 0.3299) dis= 0.02279 next Energy= -686.699773 (dE=-0.629E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674557700215E+03 -0.21585E+01 -0.19898E+02 4224 0.271E+01 0.124E+01 DAV: 2 -0.674707299575E+03 -0.14960E+00 -0.63800E+00 5376 0.475E+00 0.517E+00 DAV: 3 -0.674604865896E+03 0.10243E+00 -0.53826E-01 5120 0.154E+00 0.210E+00 DAV: 4 -0.674589530099E+03 0.15336E-01 -0.11129E-01 5344 0.665E-01 0.558E-01 DAV: 5 -0.674588576328E+03 0.95377E-03 -0.10368E-02 5216 0.229E-01 0.258E-01 DAV: 6 -0.674588206512E+03 0.36982E-03 -0.20736E-03 5472 0.926E-02 0.116E-01 DAV: 7 -0.674588070295E+03 0.13622E-03 -0.41049E-04 5184 0.521E-02 0.497E-02 DAV: 8 -0.674588023534E+03 0.46761E-04 -0.17048E-04 4416 0.352E-02 3 F= -.68669840E+03 E0= -.68669840E+03 d E =-.628003E+00 curvature: -0.16 expect dE=-0.229E+00 dE for cont linesearch -0.330E-04 trial: gam= 0.40437 g(F)= 0.132E+01 g(S)= 0.752E-01 ort =-0.265E-01 (trialstep = 0.871E+00) search vector abs. value= 0.194E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675175325839E+03 -0.58726E+00 -0.11602E+02 4352 0.205E+01 0.735E+00 DAV: 2 -0.675184758580E+03 -0.94327E-02 -0.30271E+00 5248 0.323E+00 0.394E+00 DAV: 3 -0.675115013153E+03 0.69745E-01 -0.22977E-01 5248 0.977E-01 0.229E+00 DAV: 4 -0.675104678689E+03 0.10334E-01 -0.55328E-02 5376 0.501E-01 0.730E-01 DAV: 5 -0.675104448443E+03 0.23025E-03 -0.79033E-03 5344 0.202E-01 0.200E-01 DAV: 6 -0.675104282665E+03 0.16578E-03 -0.19068E-03 5280 0.927E-02 0.105E-01 DAV: 7 -0.675104231804E+03 0.50860E-04 -0.29852E-04 5056 0.388E-02 4 F= -.68710857E+03 E0= -.68710857E+03 d E =-.410170E+00 trial-energy change: -0.410170 1 .order -0.414819 -1.202410 0.372773 step: 0.6619(harm= 0.6648) dis= 0.03801 next Energy= -687.153347 (dE=-0.455E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675128743848E+03 -0.24461E-01 -0.66639E+00 4480 0.493E+00 0.188E+00 DAV: 2 -0.675127811684E+03 0.93216E-03 -0.17246E-01 5216 0.773E-01 0.849E-01 DAV: 3 -0.675124035838E+03 0.37758E-02 -0.13222E-02 5248 0.239E-01 0.409E-01 DAV: 4 -0.675123617397E+03 0.41844E-03 -0.31057E-03 5408 0.114E-01 0.146E-01 DAV: 5 -0.675123640321E+03 -0.22924E-04 -0.37723E-04 5216 0.426E-02 5 F= -.68715328E+03 E0= -.68715328E+03 d E =-.454874E+00 curvature: -0.47 expect dE=-0.551E+00 dE for cont linesearch -0.504E-07 trial: gam= 0.85230 g(F)= 0.116E+01 g(S)= 0.215E-01 ort = 0.458E-03 (trialstep = 0.622E+00) search vector abs. value= 0.259E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675456645471E+03 -0.33303E+00 -0.91739E+01 4224 0.183E+01 0.550E+00 DAV: 2 -0.675521039275E+03 -0.64394E-01 -0.23391E+00 5184 0.284E+00 0.307E+00 DAV: 3 -0.675480538652E+03 0.40501E-01 -0.10096E-01 5344 0.695E-01 0.147E+00 DAV: 4 -0.675472954172E+03 0.75845E-02 -0.42810E-02 5248 0.410E-01 0.389E-01 DAV: 5 -0.675472564290E+03 0.38988E-03 -0.69668E-03 5920 0.192E-01 0.221E-01 DAV: 6 -0.675472498505E+03 0.65786E-04 -0.11459E-03 5280 0.679E-02 0.827E-02 DAV: 7 -0.675472414593E+03 0.83911E-04 -0.21995E-04 4608 0.365E-02 6 F= -.68743786E+03 E0= -.68743786E+03 d E =-.284589E+00 trial-energy change: -0.284589 1 .order -0.281598 -0.733103 0.169906 step: 0.5067(harm= 0.5048) dis= 0.03276 next Energy= -687.453575 (dE=-0.300E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675475722464E+03 -0.32240E-02 -0.31481E+00 4288 0.340E+00 0.955E-01 DAV: 2 -0.675477914482E+03 -0.21920E-02 -0.82228E-02 5184 0.526E-01 0.609E-01 DAV: 3 -0.675476676884E+03 0.12376E-02 -0.25721E-03 5312 0.113E-01 0.364E-01 DAV: 4 -0.675476302352E+03 0.37453E-03 -0.20208E-03 5472 0.895E-02 0.783E-02 DAV: 5 -0.675476304895E+03 -0.25430E-05 -0.34579E-04 5152 0.411E-02 7 F= -.68745369E+03 E0= -.68745369E+03 d E =-.300415E+00 curvature: -0.55 expect dE=-0.215E+00 dE for cont linesearch -0.553E-06 trial: gam= 0.31720 g(F)= 0.382E+00 g(S)= 0.639E-02 ort =-0.161E-02 (trialstep = 0.599E+00) search vector abs. value= 0.648E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675577382156E+03 -0.10108E+00 -0.22268E+01 4224 0.903E+00 0.342E+00 DAV: 2 -0.675607355820E+03 -0.29974E-01 -0.67916E-01 5376 0.152E+00 0.191E+00 DAV: 3 -0.675595549312E+03 0.11807E-01 -0.28473E-02 5248 0.374E-01 0.876E-01 DAV: 4 -0.675593902244E+03 0.16471E-02 -0.11497E-02 5312 0.219E-01 0.214E-01 DAV: 5 -0.675593731140E+03 0.17110E-03 -0.20247E-03 5376 0.106E-01 0.928E-02 DAV: 6 -0.675593689232E+03 0.41907E-04 -0.29076E-04 4704 0.347E-02 8 F= -.68756265E+03 E0= -.68756265E+03 d E =-.108957E+00 trial-energy change: -0.108957 1 .order -0.107942 -0.232307 0.016423 step: 0.5602(harm= 0.5593) dis= 0.02153 next Energy= -687.563177 (dE=-0.109E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675593542000E+03 0.18914E-03 -0.91320E-02 4608 0.577E-01 0.225E-01 DAV: 2 -0.675593662977E+03 -0.12098E-03 -0.27794E-03 5376 0.957E-02 0.135E-01 DAV: 3 -0.675593617556E+03 0.45421E-04 -0.91112E-05 3264 0.229E-02 9 F= -.68756314E+03 E0= -.68756314E+03 d E =-.109453E+00 curvature: -0.47 expect dE=-0.219E+00 dE for cont linesearch -0.203E-05 trial: gam= 1.20826 g(F)= 0.438E+00 g(S)= 0.313E-01 ort =-0.168E-02 (trialstep = 0.271E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675728447397E+03 -0.13478E+00 -0.79664E+00 4224 0.524E+00 0.133E+00 DAV: 2 -0.675730631334E+03 -0.21839E-02 -0.20115E-01 5152 0.808E-01 0.475E-01 DAV: 3 -0.675727653455E+03 0.29779E-02 -0.80631E-03 5376 0.190E-01 0.234E-01 DAV: 4 -0.675727131379E+03 0.52208E-03 -0.24764E-03 5600 0.102E-01 0.102E-01 DAV: 5 -0.675727090734E+03 0.40645E-04 -0.34797E-04 4800 0.437E-02 10 F= -.68767782E+03 E0= -.68767782E+03 d E =-.114675E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.114675 1 .order -0.114480 -0.126820 -0.102139 step: 1.0857(harm= 1.3948) dis= 0.06151 next Energy= -687.888974 (dE=-0.326E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675988877278E+03 -0.26175E+00 -0.71652E+01 4224 0.157E+01 0.393E+00 DAV: 2 -0.676013287537E+03 -0.24410E-01 -0.17814E+00 5152 0.239E+00 0.144E+00 DAV: 3 -0.675986049190E+03 0.27238E-01 -0.75810E-02 5376 0.573E-01 0.696E-01 DAV: 4 -0.675981618860E+03 0.44303E-02 -0.20709E-02 5408 0.294E-01 0.313E-01 DAV: 5 -0.675981360834E+03 0.25803E-03 -0.32607E-03 5568 0.132E-01 0.143E-01 DAV: 6 -0.675981311503E+03 0.49331E-04 -0.45292E-04 5312 0.490E-02 11 F= -.68787370E+03 E0= -.68787370E+03 d E =-.310552E+00 curvature: -1.95 expect dE=-0.112E+01 dE for cont linesearch -0.149E-01 trial: gam= 1.01096 g(F)= 0.555E+00 g(S)= 0.177E-01 ort = 0.104E+00 (trialstep = 0.275E+00) search vector abs. value= 0.223E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676126297130E+03 -0.14494E+00 -0.15180E+01 4224 0.706E+00 0.233E+00 DAV: 2 -0.676142290619E+03 -0.15993E-01 -0.39573E-01 5248 0.113E+00 0.110E+00 DAV: 3 -0.676135686320E+03 0.66043E-02 -0.17711E-02 5184 0.280E-01 0.594E-01 DAV: 4 -0.676134279469E+03 0.14069E-02 -0.59474E-03 5184 0.170E-01 0.170E-01 DAV: 5 -0.676134240594E+03 0.38875E-04 -0.10001E-03 5632 0.696E-02 0.656E-02 DAV: 6 -0.676134194497E+03 0.46097E-04 -0.18112E-04 3840 0.297E-02 12 F= -.68800060E+03 E0= -.68800060E+03 d E =-.126906E+00 trial-energy change: -0.126906 1 .order -0.127158 -0.186686 -0.067631 step: 0.4320(harm= 0.4320) dis= 0.02664 next Energy= -688.020064 (dE=-0.146E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676165854465E+03 -0.31614E-01 -0.48942E+00 4352 0.403E+00 0.133E+00 DAV: 2 -0.676171091927E+03 -0.52375E-02 -0.12888E-01 5280 0.645E-01 0.618E-01 DAV: 3 -0.676168896488E+03 0.21954E-02 -0.57925E-03 5184 0.161E-01 0.322E-01 DAV: 4 -0.676168407499E+03 0.48899E-03 -0.17975E-03 5184 0.957E-02 0.963E-02 DAV: 5 -0.676168383479E+03 0.24020E-04 -0.34076E-04 5056 0.416E-02 13 F= -.68801994E+03 E0= -.68801994E+03 d E =-.146242E+00 curvature: -0.71 expect dE=-0.163E+00 dE for cont linesearch -0.143E-05 trial: gam= 0.64726 g(F)= 0.196E+00 g(S)= 0.334E-01 ort = 0.212E-02 (trialstep = 0.307E+00) search vector abs. value= 0.116E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676211866839E+03 -0.43459E-01 -0.79569E+00 4224 0.516E+00 0.962E-01 DAV: 2 -0.676222807594E+03 -0.10941E-01 -0.18082E-01 5280 0.780E-01 0.587E-01 DAV: 3 -0.676220648530E+03 0.21591E-02 -0.60247E-03 5216 0.172E-01 0.333E-01 DAV: 4 -0.676219958058E+03 0.69047E-03 -0.26249E-03 5184 0.110E-01 0.946E-02 DAV: 5 -0.676219919268E+03 0.38791E-04 -0.39275E-04 5184 0.544E-02 14 F= -.68807818E+03 E0= -.68807818E+03 d E =-.582429E-01 trial-energy change: -0.058243 1 .order -0.058275 -0.070886 -0.045664 step: 0.8622(harm= 0.8622) dis= 0.04604 next Energy= -688.119549 (dE=-0.996E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676222654251E+03 -0.26962E-02 -0.26020E+01 4224 0.934E+00 0.172E+00 DAV: 2 -0.676258515331E+03 -0.35861E-01 -0.59231E-01 5280 0.141E+00 0.106E+00 DAV: 3 -0.676251501122E+03 0.70142E-02 -0.19414E-02 5216 0.310E-01 0.605E-01 DAV: 4 -0.676249132679E+03 0.23684E-02 -0.86271E-03 5184 0.199E-01 0.171E-01 DAV: 5 -0.676248996128E+03 0.13655E-03 -0.13191E-03 5280 0.100E-01 0.679E-02 DAV: 6 -0.676249011226E+03 -0.15098E-04 -0.46040E-04 5024 0.414E-02 15 F= -.68811915E+03 E0= -.68811915E+03 d E =-.992073E-01 curvature: -2.17 expect dE=-0.836E+00 dE for cont linesearch -0.353E-06 trial: gam= 1.31836 g(F)= 0.338E+00 g(S)= 0.466E-01 ort =-0.435E-03 (trialstep = 0.202E+00) search vector abs. value= 0.241E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676287900802E+03 -0.38905E-01 -0.65404E+00 4224 0.477E+00 0.133E+00 DAV: 2 -0.676292127863E+03 -0.42271E-02 -0.15548E-01 5248 0.727E-01 0.623E-01 DAV: 3 -0.676289331215E+03 0.27966E-02 -0.90364E-03 5184 0.207E-01 0.324E-01 DAV: 4 -0.676288793974E+03 0.53724E-03 -0.21947E-03 5472 0.105E-01 0.120E-01 DAV: 5 -0.676288789406E+03 0.45680E-05 -0.35632E-04 5216 0.425E-02 16 F= -.68818134E+03 E0= -.68818134E+03 d E =-.621966E-01 trial-energy change: -0.062197 1 .order -0.062103 -0.077668 -0.046538 step: 0.5042(harm= 0.5042) dis= 0.04130 next Energy= -688.216034 (dE=-0.969E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676288849324E+03 -0.55349E-04 -0.14617E+01 4224 0.714E+00 0.200E+00 DAV: 2 -0.676298087933E+03 -0.92386E-02 -0.34758E-01 5248 0.109E+00 0.936E-01 DAV: 3 -0.676291806305E+03 0.62816E-02 -0.19499E-02 5184 0.304E-01 0.487E-01 DAV: 4 -0.676290587504E+03 0.12188E-02 -0.50104E-03 5472 0.158E-01 0.173E-01 DAV: 5 -0.676290575182E+03 0.12322E-04 -0.78931E-04 5760 0.629E-02 17 F= -.68821664E+03 E0= -.68821664E+03 d E =-.974927E-01 curvature: -1.58 expect dE=-0.305E+00 dE for cont linesearch -0.240E-07 trial: gam= 0.49333 g(F)= 0.190E+00 g(S)= 0.328E-02 ort =-0.191E-03 (trialstep = 0.263E+00) search vector abs. value= 0.779E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676312127245E+03 -0.21540E-01 -0.40224E+00 4352 0.374E+00 0.107E+00 DAV: 2 -0.676314906572E+03 -0.27793E-02 -0.10464E-01 5344 0.599E-01 0.511E-01 DAV: 3 -0.676313229678E+03 0.16769E-02 -0.52892E-03 5184 0.152E-01 0.252E-01 DAV: 4 -0.676312930457E+03 0.29922E-03 -0.15638E-03 5504 0.854E-02 0.807E-02 DAV: 5 -0.676312921815E+03 0.86420E-05 -0.18970E-04 3968 0.378E-02 18 F= -.68825582E+03 E0= -.68825582E+03 d E =-.391785E-01 trial-energy change: -0.039179 1 .order -0.039137 -0.050673 -0.027600 step: 0.5766(harm= 0.5766) dis= 0.02452 next Energy= -688.272283 (dE=-0.556E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676308108599E+03 0.48219E-02 -0.57437E+00 4288 0.448E+00 0.127E+00 DAV: 2 -0.676311998438E+03 -0.38898E-02 -0.14978E-01 5344 0.719E-01 0.609E-01 DAV: 3 -0.676309567080E+03 0.24314E-02 -0.76396E-03 5184 0.185E-01 0.303E-01 DAV: 4 -0.676309106096E+03 0.46098E-03 -0.22611E-03 5440 0.103E-01 0.976E-02 DAV: 5 -0.676309087980E+03 0.18115E-04 -0.32201E-04 4896 0.470E-02 19 F= -.68827213E+03 E0= -.68827213E+03 d E =-.554935E-01 curvature: -1.16 expect dE=-0.221E+00 dE for cont linesearch -0.146E-07 trial: gam= 0.98497 g(F)= 0.187E+00 g(S)= 0.241E-02 ort =-0.990E-04 (trialstep = 0.268E+00) search vector abs. value= 0.945E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676329854219E+03 -0.20748E-01 -0.44003E+00 4288 0.404E+00 0.113E+00 DAV: 2 -0.676334139481E+03 -0.42853E-02 -0.11583E-01 5216 0.632E-01 0.421E-01 DAV: 3 -0.676332721026E+03 0.14185E-02 -0.42611E-03 5184 0.139E-01 0.224E-01 DAV: 4 -0.676332420482E+03 0.30054E-03 -0.18642E-03 5408 0.926E-02 0.831E-02 DAV: 5 -0.676332415381E+03 0.51000E-05 -0.24997E-04 4672 0.388E-02 20 F= -.68831331E+03 E0= -.68831331E+03 d E =-.411814E-01 trial-energy change: -0.041181 1 .order -0.041272 -0.050799 -0.031745 step: 0.7149(harm= 0.7149) dis= 0.03531 next Energy= -688.339847 (dE=-0.677E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676321428939E+03 0.10992E-01 -0.12178E+01 4224 0.673E+00 0.188E+00 DAV: 2 -0.676333073192E+03 -0.11644E-01 -0.32253E-01 5248 0.105E+00 0.701E-01 DAV: 3 -0.676329095971E+03 0.39772E-02 -0.11879E-02 5184 0.235E-01 0.372E-01 DAV: 4 -0.676328220720E+03 0.87525E-03 -0.52353E-03 5408 0.157E-01 0.139E-01 DAV: 5 -0.676328188944E+03 0.31776E-04 -0.74625E-04 5376 0.658E-02 21 F= -.68833901E+03 E0= -.68833901E+03 d E =-.668784E-01 curvature: -1.78 expect dE=-0.374E+00 dE for cont linesearch -0.668E-05 trial: gam= 1.08974 g(F)= 0.205E+00 g(S)= 0.428E-02 ort =-0.188E-02 (trialstep = 0.254E+00) search vector abs. value= 0.133E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676344773075E+03 -0.16552E-01 -0.60459E+00 4224 0.472E+00 0.102E+00 DAV: 2 -0.676350988956E+03 -0.62159E-02 -0.15151E-01 5280 0.740E-01 0.595E-01 DAV: 3 -0.676348760455E+03 0.22285E-02 -0.54903E-03 5472 0.166E-01 0.335E-01 DAV: 4 -0.676348022541E+03 0.73791E-03 -0.31690E-03 5248 0.122E-01 0.109E-01 DAV: 5 -0.676347992295E+03 0.30245E-04 -0.57592E-04 5440 0.587E-02 22 F= -.68837761E+03 E0= -.68837761E+03 d E =-.385949E-01 trial-energy change: -0.038595 1 .order -0.038860 -0.052792 -0.024929 step: 0.4821(harm= 0.4821) dis= 0.02651 next Energy= -688.389023 (dE=-0.500E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676339593585E+03 0.84290E-02 -0.48340E+00 4288 0.422E+00 0.924E-01 DAV: 2 -0.676344463121E+03 -0.48695E-02 -0.12104E-01 5280 0.662E-01 0.532E-01 DAV: 3 -0.676342653674E+03 0.18094E-02 -0.44228E-03 5440 0.149E-01 0.293E-01 DAV: 4 -0.676342057691E+03 0.59598E-03 -0.24692E-03 5248 0.109E-01 0.964E-02 DAV: 5 -0.676342029417E+03 0.28273E-04 -0.46115E-04 5440 0.531E-02 23 F= -.68838850E+03 E0= -.68838850E+03 d E =-.494849E-01 curvature: -1.54 expect dE=-0.162E+00 dE for cont linesearch -0.200E-07 trial: gam= 0.46462 g(F)= 0.102E+00 g(S)= 0.289E-02 ort =-0.131E-03 (trialstep = 0.300E+00) search vector abs. value= 0.392E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676359658528E+03 -0.17601E-01 -0.34888E+00 4288 0.347E+00 0.659E-01 DAV: 2 -0.676365500355E+03 -0.58418E-02 -0.76484E-02 5312 0.513E-01 0.329E-01 DAV: 3 -0.676364481209E+03 0.10191E-02 -0.21279E-03 5504 0.108E-01 0.181E-01 DAV: 4 -0.676364220389E+03 0.26082E-03 -0.13537E-03 5184 0.764E-02 0.492E-02 DAV: 5 -0.676364216164E+03 0.42246E-05 -0.19339E-04 4256 0.340E-02 24 F= -.68841287E+03 E0= -.68841287E+03 d E =-.243781E-01 trial-energy change: -0.024378 1 .order -0.024440 -0.031534 -0.017345 step: 0.6667(harm= 0.6667) dis= 0.01700 next Energy= -688.423536 (dE=-0.350E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676365464742E+03 -0.12444E-02 -0.52068E+00 4288 0.423E+00 0.809E-01 DAV: 2 -0.676374105636E+03 -0.86409E-02 -0.11360E-01 5312 0.625E-01 0.405E-01 DAV: 3 -0.676372566885E+03 0.15388E-02 -0.31710E-03 5504 0.132E-01 0.222E-01 DAV: 4 -0.676372173333E+03 0.39355E-03 -0.20162E-03 5184 0.939E-02 0.603E-02 DAV: 5 -0.676372166548E+03 0.67852E-05 -0.30302E-04 4672 0.421E-02 25 F= -.68842351E+03 E0= -.68842351E+03 d E =-.350181E-01 curvature: -1.24 expect dE=-0.196E+00 dE for cont linesearch -0.181E-05 trial: gam= 1.51689 g(F)= 0.149E+00 g(S)= 0.912E-02 ort = 0.755E-03 (trialstep = 0.138E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676393309253E+03 -0.21136E-01 -0.15374E+00 4288 0.235E+00 0.383E-01 DAV: 2 -0.676395364274E+03 -0.20550E-02 -0.31497E-02 5216 0.335E-01 0.216E-01 DAV: 3 -0.676394977292E+03 0.38698E-03 -0.92731E-04 5440 0.710E-02 0.123E-01 DAV: 4 -0.676394856201E+03 0.12109E-03 -0.58810E-04 5184 0.530E-02 0.373E-02 DAV: 5 -0.676394844019E+03 0.12182E-04 -0.74456E-05 3136 0.243E-02 26 F= -.68844343E+03 E0= -.68844343E+03 d E =-.199132E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.019913 1 .order -0.019905 -0.021893 -0.017916 step: 0.5511(harm= 0.7584) dis= 0.02686 next Energy= -688.483767 (dE=-0.603E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676425678387E+03 -0.30822E-01 -0.13814E+01 4224 0.705E+00 0.114E+00 DAV: 2 -0.676443874376E+03 -0.18196E-01 -0.27952E-01 5216 0.100E+00 0.648E-01 DAV: 3 -0.676440352758E+03 0.35216E-02 -0.84530E-03 5440 0.213E-01 0.365E-01 DAV: 4 -0.676439290797E+03 0.10620E-02 -0.52325E-03 5184 0.158E-01 0.111E-01 DAV: 5 -0.676439219932E+03 0.70865E-04 -0.77236E-04 5536 0.711E-02 27 F= -.68847952E+03 E0= -.68847952E+03 d E =-.560048E-01 curvature: -2.25 expect dE=-0.138E+00 dE for cont linesearch -0.413E-02 ZBRENT: increasing intervall opt : 1.3779 next Energy= -688.445015 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676360627579E+03 0.78663E-01 -0.55002E+01 4224 0.141E+01 0.228E+00 DAV: 2 -0.676433405609E+03 -0.72778E-01 -0.11076E+00 5248 0.199E+00 0.129E+00 DAV: 3 -0.676419188318E+03 0.14217E-01 -0.34504E-02 5440 0.430E-01 0.720E-01 DAV: 4 -0.676414977502E+03 0.42108E-02 -0.20219E-02 5184 0.311E-01 0.220E-01 DAV: 5 -0.676414701113E+03 0.27639E-03 -0.30071E-03 5568 0.141E-01 0.108E-01 DAV: 6 -0.676414683245E+03 0.17869E-04 -0.86157E-04 5056 0.590E-02 28 F= -.68843827E+03 E0= -.68843827E+03 d E =-.147563E-01 curvature: 18.79 expect dE= 0.851E+01 dE for cont linesearch 0.386E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7413 next Energy= -688.483716 (dE=-0.602E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676415359924E+03 -0.65881E-03 -0.32563E+01 4224 0.108E+01 0.174E+00 DAV: 2 -0.676458387896E+03 -0.43028E-01 -0.67547E-01 5248 0.155E+00 0.101E+00 DAV: 3 -0.676450053153E+03 0.83347E-02 -0.19897E-02 5440 0.323E-01 0.606E-01 DAV: 4 -0.676447355537E+03 0.26976E-02 -0.13251E-02 5184 0.251E-01 0.184E-01 DAV: 5 -0.676447236104E+03 0.11943E-03 -0.19778E-03 5536 0.114E-01 0.915E-02 DAV: 6 -0.676447260104E+03 -0.24000E-04 -0.62492E-04 5088 0.489E-02 29 F= -.68848373E+03 E0= -.68848373E+03 d E =-.602182E-01 curvature: -0.20 expect dE=-0.192E-01 dE for cont linesearch -0.105E-05 trial: gam= 0.58987 g(F)= 0.902E-01 g(S)= 0.360E-02 ort = 0.233E-02 (trialstep = 0.258E+00) search vector abs. value= 0.466E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676464704912E+03 -0.17469E-01 -0.33154E+00 4224 0.334E+00 0.764E-01 DAV: 2 -0.676469388041E+03 -0.46831E-02 -0.74870E-02 5280 0.504E-01 0.386E-01 DAV: 3 -0.676468387253E+03 0.10008E-02 -0.22364E-03 5536 0.107E-01 0.204E-01 DAV: 4 -0.676468139351E+03 0.24790E-03 -0.13821E-03 5248 0.823E-02 0.520E-02 DAV: 5 -0.676468124971E+03 0.14380E-04 -0.23642E-04 4736 0.372E-02 30 F= -.68850113E+03 E0= -.68850113E+03 d E =-.173950E-01 trial-energy change: -0.017395 1 .order -0.017593 -0.024615 -0.010571 step: 0.4531(harm= 0.4531) dis= 0.01199 next Energy= -688.505304 (dE=-0.216E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676472675008E+03 -0.45357E-02 -0.18826E+00 4224 0.252E+00 0.578E-01 DAV: 2 -0.676475466008E+03 -0.27910E-02 -0.43148E-02 5280 0.382E-01 0.286E-01 DAV: 3 -0.676474915823E+03 0.55019E-03 -0.12360E-03 5504 0.801E-02 0.149E-01 DAV: 4 -0.676474775675E+03 0.14015E-03 -0.75642E-04 5216 0.617E-02 0.381E-02 DAV: 5 -0.676474765471E+03 0.10204E-04 -0.12725E-04 3872 0.281E-02 31 F= -.68850514E+03 E0= -.68850514E+03 d E =-.214057E-01 curvature: -1.11 expect dE=-0.742E-01 dE for cont linesearch -0.736E-06 trial: gam= 0.70119 g(F)= 0.586E-01 g(S)= 0.835E-02 ort = 0.556E-03 (trialstep = 0.297E+00) search vector abs. value= 0.297E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676489447918E+03 -0.14672E-01 -0.26648E+00 4224 0.300E+00 0.786E-01 DAV: 2 -0.676493105023E+03 -0.36571E-02 -0.61425E-02 5216 0.451E-01 0.352E-01 DAV: 3 -0.676492251081E+03 0.85394E-03 -0.19550E-03 5472 0.978E-02 0.198E-01 DAV: 4 -0.676492032032E+03 0.21905E-03 -0.12463E-03 5184 0.761E-02 0.535E-02 DAV: 5 -0.676492019117E+03 0.12915E-04 -0.17519E-04 4384 0.326E-02 32 F= -.68852022E+03 E0= -.68852022E+03 d E =-.150812E-01 trial-energy change: -0.015081 1 .order -0.015067 -0.020028 -0.010106 step: 0.6004(harm= 0.6004) dis= 0.01151 next Energy= -688.525352 (dE=-0.202E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676496763638E+03 -0.47316E-02 -0.27623E+00 4224 0.305E+00 0.807E-01 DAV: 2 -0.676500577792E+03 -0.38142E-02 -0.63550E-02 5216 0.458E-01 0.356E-01 DAV: 3 -0.676499695952E+03 0.88184E-03 -0.19886E-03 5472 0.989E-02 0.198E-01 DAV: 4 -0.676499476177E+03 0.21977E-03 -0.12778E-03 5184 0.770E-02 0.532E-02 DAV: 5 -0.676499463167E+03 0.13009E-04 -0.18016E-04 4320 0.329E-02 33 F= -.68852541E+03 E0= -.68852541E+03 d E =-.202730E-01 curvature: -1.32 expect dE=-0.856E-01 dE for cont linesearch -0.318E-06 trial: gam= 0.97566 g(F)= 0.614E-01 g(S)= 0.333E-02 ort = 0.267E-03 (trialstep = 0.306E+00) search vector abs. value= 0.348E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676515831244E+03 -0.16355E-01 -0.21625E+00 4224 0.273E+00 0.547E-01 DAV: 2 -0.676517905370E+03 -0.20741E-02 -0.44299E-02 5216 0.399E-01 0.310E-01 DAV: 3 -0.676517124647E+03 0.78072E-03 -0.19898E-03 5440 0.101E-01 0.163E-01 DAV: 4 -0.676516915069E+03 0.20958E-03 -0.90741E-04 5216 0.635E-02 0.497E-02 DAV: 5 -0.676516895853E+03 0.19216E-04 -0.99444E-05 3296 0.294E-02 34 F= -.68854098E+03 E0= -.68854098E+03 d E =-.155669E-01 trial-energy change: -0.015567 1 .order -0.015488 -0.019858 -0.011118 step: 0.6941(harm= 0.6941) dis= 0.01617 next Energy= -688.547969 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676524840431E+03 -0.79254E-02 -0.34920E+00 4224 0.348E+00 0.696E-01 DAV: 2 -0.676528153167E+03 -0.33127E-02 -0.71260E-02 5216 0.507E-01 0.395E-01 DAV: 3 -0.676526880968E+03 0.12722E-02 -0.32122E-03 5440 0.129E-01 0.207E-01 DAV: 4 -0.676526535061E+03 0.34591E-03 -0.14798E-03 5216 0.810E-02 0.633E-02 DAV: 5 -0.676526504571E+03 0.30490E-04 -0.17962E-04 4128 0.380E-02 35 F= -.68854810E+03 E0= -.68854810E+03 d E =-.226863E-01 curvature: -1.86 expect dE=-0.107E+00 dE for cont linesearch -0.330E-06 trial: gam= 0.89112 g(F)= 0.544E-01 g(S)= 0.301E-02 ort =-0.248E-03 (trialstep = 0.383E+00) search vector abs. value= 0.333E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676532583657E+03 -0.60486E-02 -0.43711E+00 4224 0.382E+00 0.922E-01 DAV: 2 -0.676538761301E+03 -0.61776E-02 -0.94354E-02 5184 0.568E-01 0.466E-01 DAV: 3 -0.676537060554E+03 0.17007E-02 -0.30503E-03 5504 0.134E-01 0.241E-01 DAV: 4 -0.676536699933E+03 0.36062E-03 -0.17361E-03 5184 0.885E-02 0.574E-02 DAV: 5 -0.676536691233E+03 0.86992E-05 -0.24295E-04 4896 0.355E-02 36 F= -.68856203E+03 E0= -.68856203E+03 d E =-.139330E-01 trial-energy change: -0.013933 1 .order -0.013961 -0.021932 -0.005989 step: 0.5272(harm= 0.5272) dis= 0.01190 next Energy= -688.563183 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676535752294E+03 0.94764E-03 -0.61625E-01 4352 0.143E+00 0.346E-01 DAV: 2 -0.676536645765E+03 -0.89347E-03 -0.13459E-02 5184 0.214E-01 0.177E-01 DAV: 3 -0.676536404453E+03 0.24131E-03 -0.41605E-04 5120 0.506E-02 0.931E-02 DAV: 4 -0.676536347920E+03 0.56534E-04 -0.25184E-04 4864 0.349E-02 37 F= -.68856307E+03 E0= -.68856307E+03 d E =-.149757E-01 curvature: -1.53 expect dE=-0.922E-01 dE for cont linesearch -0.178E-04 trial: gam= 1.04416 g(F)= 0.568E-01 g(S)= 0.327E-02 ort =-0.197E-02 (trialstep = 0.327E+00) search vector abs. value= 0.419E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676545395935E+03 -0.89915E-02 -0.35630E+00 4224 0.346E+00 0.670E-01 DAV: 2 -0.676549710884E+03 -0.43149E-02 -0.72145E-02 5184 0.488E-01 0.338E-01 DAV: 3 -0.676548403417E+03 0.13075E-02 -0.22806E-03 5440 0.116E-01 0.175E-01 DAV: 4 -0.676548082824E+03 0.32059E-03 -0.12597E-03 5216 0.734E-02 0.465E-02 DAV: 5 -0.676548080669E+03 0.21548E-05 -0.15124E-04 4256 0.281E-02 38 F= -.68857916E+03 E0= -.68857916E+03 d E =-.160898E-01 trial-energy change: -0.016090 1 .order -0.015880 -0.018999 -0.012762 step: 0.9975(harm= 0.9975) dis= 0.02643 next Energy= -688.592010 (dE=-0.289E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676540688396E+03 0.73944E-02 -0.14872E+01 4224 0.707E+00 0.137E+00 DAV: 2 -0.676558453299E+03 -0.17765E-01 -0.29765E-01 5184 0.994E-01 0.691E-01 DAV: 3 -0.676552966912E+03 0.54864E-02 -0.93872E-03 5408 0.235E-01 0.356E-01 DAV: 4 -0.676551626398E+03 0.13405E-02 -0.50937E-03 5248 0.148E-01 0.937E-02 DAV: 5 -0.676551623652E+03 0.27460E-05 -0.64954E-04 5152 0.564E-02 39 F= -.68859156E+03 E0= -.68859156E+03 d E =-.284893E-01 curvature: -3.60 expect dE=-0.329E+00 dE for cont linesearch -0.177E-04 trial: gam= 1.49741 g(F)= 0.876E-01 g(S)= 0.371E-02 ort =-0.144E-02 (trialstep = 0.188E+00) search vector abs. value= 0.103E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676563626344E+03 -0.12000E-01 -0.25634E+00 4224 0.301E+00 0.697E-01 DAV: 2 -0.676566840552E+03 -0.32142E-02 -0.53757E-02 5248 0.429E-01 0.336E-01 DAV: 3 -0.676565871099E+03 0.96945E-03 -0.17887E-03 5344 0.103E-01 0.177E-01 DAV: 4 -0.676565653234E+03 0.21786E-03 -0.99301E-04 5184 0.667E-02 0.445E-02 DAV: 5 -0.676565646725E+03 0.65090E-05 -0.12277E-04 3616 0.274E-02 40 F= -.68860497E+03 E0= -.68860497E+03 d E =-.134102E-01 trial-energy change: -0.013410 1 .order -0.013446 -0.016790 -0.010101 step: 0.4729(harm= 0.4729) dis= 0.01912 next Energy= -688.612636 (dE=-0.211E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676570173801E+03 -0.45206E-02 -0.58360E+00 4224 0.454E+00 0.104E+00 DAV: 2 -0.676577320607E+03 -0.71468E-02 -0.12090E-01 5248 0.644E-01 0.507E-01 DAV: 3 -0.676575067886E+03 0.22527E-02 -0.41198E-03 5312 0.156E-01 0.269E-01 DAV: 4 -0.676574535197E+03 0.53269E-03 -0.22465E-03 5184 0.100E-01 0.667E-02 DAV: 5 -0.676574523275E+03 0.11921E-04 -0.30161E-04 4832 0.405E-02 41 F= -.68861292E+03 E0= -.68861292E+03 d E =-.213560E-01 curvature: -2.72 expect dE=-0.124E+00 dE for cont linesearch -0.212E-04 trial: gam= 0.43611 g(F)= 0.440E-01 g(S)= 0.150E-02 ort = 0.283E-02 (trialstep = 0.245E+00) search vector abs. value= 0.243E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676581780343E+03 -0.72451E-02 -0.11791E+00 4288 0.203E+00 0.459E-01 DAV: 2 -0.676583540351E+03 -0.17600E-02 -0.27993E-02 5248 0.311E-01 0.226E-01 DAV: 3 -0.676583061337E+03 0.47901E-03 -0.10417E-03 5312 0.775E-02 0.113E-01 DAV: 4 -0.676582948570E+03 0.11277E-03 -0.42815E-04 5088 0.449E-02 0.337E-02 DAV: 5 -0.676582942942E+03 0.56274E-05 -0.54596E-05 3232 0.198E-02 42 F= -.68862159E+03 E0= -.68862159E+03 d E =-.866894E-02 trial-energy change: -0.008669 1 .order -0.008691 -0.011462 -0.005921 step: 0.5074(harm= 0.5074) dis= 0.01084 next Energy= -688.624772 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676584642474E+03 -0.16939E-02 -0.13465E+00 4288 0.217E+00 0.496E-01 DAV: 2 -0.676586624421E+03 -0.19819E-02 -0.31755E-02 5248 0.331E-01 0.243E-01 DAV: 3 -0.676586065360E+03 0.55906E-03 -0.11993E-03 5344 0.833E-02 0.119E-01 DAV: 4 -0.676585939441E+03 0.12592E-03 -0.48334E-04 5184 0.475E-02 0.349E-02 DAV: 5 -0.676585932837E+03 0.66038E-05 -0.59274E-05 3264 0.205E-02 43 F= -.68862484E+03 E0= -.68862484E+03 d E =-.119177E-01 curvature: -1.32 expect dE=-0.618E-01 dE for cont linesearch -0.863E-06 trial: gam= 1.05273 g(F)= 0.456E-01 g(S)= 0.115E-02 ort = 0.399E-03 (trialstep = 0.228E+00) search vector abs. value= 0.317E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676591657985E+03 -0.57185E-02 -0.13718E+00 4288 0.224E+00 0.397E-01 DAV: 2 -0.676593533144E+03 -0.18752E-02 -0.28842E-02 5056 0.316E-01 0.208E-01 DAV: 3 -0.676593116711E+03 0.41643E-03 -0.88709E-04 5312 0.674E-02 0.118E-01 DAV: 4 -0.676592977210E+03 0.13950E-03 -0.54635E-04 5216 0.544E-02 0.313E-02 DAV: 5 -0.676592971895E+03 0.53149E-05 -0.75522E-05 3136 0.222E-02 44 F= -.68863443E+03 E0= -.68863443E+03 d E =-.959115E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009591 1 .order -0.009548 -0.010775 -0.008321 step: 0.9132(harm= 1.0026) dis= 0.02146 next Energy= -688.648494 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676588280483E+03 0.46967E-02 -0.12338E+01 4224 0.671E+00 0.119E+00 DAV: 2 -0.676604851528E+03 -0.16571E-01 -0.25772E-01 5056 0.945E-01 0.626E-01 DAV: 3 -0.676601075425E+03 0.37761E-02 -0.80684E-03 5312 0.203E-01 0.352E-01 DAV: 4 -0.676599834654E+03 0.12408E-02 -0.48607E-03 5216 0.162E-01 0.934E-02 DAV: 5 -0.676599797332E+03 0.37322E-04 -0.74650E-04 5248 0.657E-02 45 F= -.68864891E+03 E0= -.68864891E+03 d E =-.240737E-01 curvature: -3.32 expect dE=-0.161E+00 dE for cont linesearch -0.385E-03 trial: gam= 0.90472 g(F)= 0.476E-01 g(S)= 0.810E-03 ort = 0.606E-02 (trialstep = 0.363E+00) search vector abs. value= 0.319E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676606803287E+03 -0.69686E-02 -0.34227E+00 4224 0.351E+00 0.748E-01 DAV: 2 -0.676612786393E+03 -0.59831E-02 -0.85359E-02 5184 0.542E-01 0.387E-01 DAV: 3 -0.676611868415E+03 0.91798E-03 -0.23416E-03 5344 0.110E-01 0.211E-01 DAV: 4 -0.676611609983E+03 0.25843E-03 -0.12536E-03 5184 0.759E-02 0.642E-02 DAV: 5 -0.676611588271E+03 0.21713E-04 -0.16378E-04 3968 0.369E-02 46 F= -.68866163E+03 E0= -.68866163E+03 d E =-.127179E-01 trial-energy change: -0.012718 1 .order -0.012826 -0.019591 -0.006062 step: 0.5259(harm= 0.5259) dis= 0.01221 next Energy= -688.663094 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676611569203E+03 0.40781E-04 -0.68675E-01 4416 0.157E+00 0.336E-01 DAV: 2 -0.676612779687E+03 -0.12105E-02 -0.17032E-02 5184 0.241E-01 0.172E-01 DAV: 3 -0.676612596695E+03 0.18299E-03 -0.45566E-04 5312 0.485E-02 0.921E-02 DAV: 4 -0.676612543663E+03 0.53031E-04 -0.22866E-04 4096 0.335E-02 47 F= -.68866300E+03 E0= -.68866300E+03 d E =-.140905E-01 curvature: -1.56 expect dE=-0.722E-01 dE for cont linesearch -0.935E-06 trial: gam= 1.10938 g(F)= 0.460E-01 g(S)= 0.443E-03 ort =-0.438E-03 (trialstep = 0.288E+00) search vector abs. value= 0.438E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676620701326E+03 -0.81046E-02 -0.29505E+00 4224 0.327E+00 0.522E-01 DAV: 2 -0.676625467681E+03 -0.47664E-02 -0.67736E-02 5088 0.484E-01 0.336E-01 DAV: 3 -0.676624868498E+03 0.59918E-03 -0.18987E-03 5440 0.953E-02 0.206E-01 DAV: 4 -0.676624646334E+03 0.22216E-03 -0.12807E-03 5216 0.792E-02 0.660E-02 DAV: 5 -0.676624624475E+03 0.21859E-04 -0.16826E-04 3648 0.373E-02 48 F= -.68867482E+03 E0= -.68867482E+03 d E =-.118172E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011817 1 .order -0.011687 -0.013233 -0.010141 step: 1.1528(harm= 1.2332) dis= 0.03313 next Energy= -688.691313 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676605762574E+03 0.18884E-01 -0.26513E+01 4224 0.981E+00 0.153E+00 DAV: 2 -0.676649076191E+03 -0.43314E-01 -0.60702E-01 5088 0.145E+00 0.988E-01 DAV: 3 -0.676643723849E+03 0.53523E-02 -0.16804E-02 5472 0.283E-01 0.631E-01 DAV: 4 -0.676641668873E+03 0.20550E-02 -0.11282E-02 5216 0.236E-01 0.203E-01 DAV: 5 -0.676641499546E+03 0.16933E-03 -0.17601E-03 5440 0.114E-01 0.734E-02 DAV: 6 -0.676641532444E+03 -0.32898E-04 -0.57247E-04 4992 0.441E-02 49 F= -.68869099E+03 E0= -.68869099E+03 d E =-.279909E-01 curvature: -5.84 expect dE=-0.588E+00 dE for cont linesearch -0.105E-04 trial: gam= 1.83385 g(F)= 0.964E-01 g(S)= 0.436E-02 ort = 0.888E-03 (trialstep = 0.128E+00) search vector abs. value= 0.158E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676647353750E+03 -0.58542E-02 -0.23186E+00 4288 0.290E+00 0.505E-01 DAV: 2 -0.676651635209E+03 -0.42815E-02 -0.53862E-02 5184 0.427E-01 0.236E-01 DAV: 3 -0.676651152978E+03 0.48223E-03 -0.12791E-03 5408 0.777E-02 0.139E-01 DAV: 4 -0.676651006184E+03 0.14679E-03 -0.87071E-04 5184 0.675E-02 0.412E-02 DAV: 5 -0.676651005234E+03 0.95019E-06 -0.12118E-04 3520 0.274E-02 50 F= -.68870281E+03 E0= -.68870281E+03 d E =-.118155E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.011816 1 .order -0.011650 -0.013108 -0.010192 step: 0.5123(harm= 0.5756) dis= 0.02836 next Energy= -688.720447 (dE=-0.295E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676629820571E+03 0.21186E-01 -0.20776E+01 4224 0.868E+00 0.151E+00 DAV: 2 -0.676667614808E+03 -0.37794E-01 -0.47881E-01 5184 0.127E+00 0.711E-01 DAV: 3 -0.676663153925E+03 0.44609E-02 -0.11190E-02 5440 0.233E-01 0.415E-01 DAV: 4 -0.676661819318E+03 0.13346E-02 -0.79634E-03 5184 0.202E-01 0.125E-01 DAV: 5 -0.676661802985E+03 0.16333E-04 -0.11863E-03 5184 0.835E-02 0.651E-02 DAV: 6 -0.676661811878E+03 -0.88931E-05 -0.36382E-04 5024 0.364E-02 51 F= -.68872061E+03 E0= -.68872061E+03 d E =-.296176E-01 curvature: -4.35 expect dE=-0.258E+00 dE for cont linesearch -0.342E-03 trial: gam= 0.52132 g(F)= 0.571E-01 g(S)= 0.230E-02 ort = 0.111E-01 (trialstep = 0.205E+00) search vector abs. value= 0.500E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676665062487E+03 -0.32595E-02 -0.17680E+00 4288 0.250E+00 0.604E-01 DAV: 2 -0.676668853279E+03 -0.37908E-02 -0.47256E-02 5280 0.402E-01 0.348E-01 DAV: 3 -0.676668477693E+03 0.37559E-03 -0.12617E-03 5472 0.800E-02 0.188E-01 DAV: 4 -0.676668399643E+03 0.78050E-04 -0.71973E-04 5312 0.573E-02 52 F= -.68873097E+03 E0= -.68873097E+03 d E =-.103568E-01 trial-energy change: -0.010357 1 .order -0.010054 -0.013360 -0.006748 step: 0.4140(harm= 0.4140) dis= 0.01425 next Energy= -688.734105 (dE=-0.135E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676665310642E+03 0.31671E-02 -0.18416E+00 4288 0.255E+00 0.626E-01 DAV: 2 -0.676669266525E+03 -0.39559E-02 -0.49933E-02 5280 0.413E-01 0.367E-01 DAV: 3 -0.676668842319E+03 0.42421E-03 -0.13409E-03 5472 0.843E-02 0.196E-01 DAV: 4 -0.676668751968E+03 0.90351E-04 -0.80748E-04 5312 0.606E-02 53 F= -.68873515E+03 E0= -.68873515E+03 d E =-.145442E-01 curvature: -1.59 expect dE=-0.512E-01 dE for cont linesearch -0.147E-04 trial: gam= 0.60446 g(F)= 0.316E-01 g(S)= 0.674E-03 ort = 0.215E-02 (trialstep = 0.247E+00) search vector abs. value= 0.217E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676673020242E+03 -0.41779E-02 -0.95476E-01 4448 0.183E+00 0.271E-01 DAV: 2 -0.676674955565E+03 -0.19353E-02 -0.22901E-02 5024 0.279E-01 0.151E-01 DAV: 3 -0.676674829474E+03 0.12609E-03 -0.47136E-04 5376 0.493E-02 0.937E-02 DAV: 4 -0.676674788687E+03 0.40787E-04 -0.40127E-04 4608 0.446E-02 54 F= -.68874302E+03 E0= -.68874302E+03 d E =-.786474E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007865 1 .order -0.007499 -0.008284 -0.006714 step: 0.9870(harm= 1.3015) dis= 0.02542 next Energy= -688.757002 (dE=-0.218E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676668420617E+03 0.64089E-02 -0.85838E+00 4224 0.550E+00 0.797E-01 DAV: 2 -0.676685549979E+03 -0.17129E-01 -0.20318E-01 5024 0.832E-01 0.451E-01 DAV: 3 -0.676684430167E+03 0.11198E-02 -0.42254E-03 5568 0.143E-01 0.284E-01 DAV: 4 -0.676684001693E+03 0.42847E-03 -0.35135E-03 5184 0.133E-01 0.979E-02 DAV: 5 -0.676683983916E+03 0.17777E-04 -0.54818E-04 5184 0.576E-02 55 F= -.68875770E+03 E0= -.68875770E+03 d E =-.225426E-01 curvature: -3.84 expect dE=-0.139E+00 dE for cont linesearch -0.215E-02 ZBRENT: increasing intervall opt : 2.4674 next Energy= -688.750064 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676600161697E+03 0.83840E-01 -0.34287E+01 4224 0.110E+01 0.159E+00 DAV: 2 -0.676669073955E+03 -0.68912E-01 -0.81286E-01 4992 0.166E+00 0.891E-01 DAV: 3 -0.676664708610E+03 0.43653E-02 -0.16585E-02 5568 0.283E-01 0.564E-01 DAV: 4 -0.676662982991E+03 0.17256E-02 -0.13759E-02 5184 0.264E-01 0.194E-01 DAV: 5 -0.676662910365E+03 0.72626E-04 -0.21819E-03 5312 0.114E-01 0.905E-02 DAV: 6 -0.676662931187E+03 -0.20821E-04 -0.77115E-04 5184 0.539E-02 56 F= -.68874758E+03 E0= -.68874758E+03 d E =-.124286E-01 curvature: 13.65 expect dE= 0.298E+01 dE for cont linesearch 0.399E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.4373 next Energy= -688.760178 (dE=-0.250E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676653249843E+03 0.96605E-02 -0.16573E+01 4224 0.764E+00 0.108E+00 DAV: 2 -0.676686351687E+03 -0.33102E-01 -0.39118E-01 4992 0.115E+00 0.629E-01 DAV: 3 -0.676684092320E+03 0.22594E-02 -0.82492E-03 5568 0.199E-01 0.397E-01 DAV: 4 -0.676683154492E+03 0.93783E-03 -0.67689E-03 5184 0.183E-01 0.139E-01 DAV: 5 -0.676683111659E+03 0.42833E-04 -0.10292E-03 5216 0.789E-02 0.624E-02 DAV: 6 -0.676683121152E+03 -0.94929E-05 -0.38032E-04 4864 0.380E-02 57 F= -.68876017E+03 E0= -.68876017E+03 d E =-.250168E-01 curvature: -0.85 expect dE=-0.598E-01 dE for cont linesearch -0.270E-05 trial: gam= 2.21022 g(F)= 0.701E-01 g(S)= 0.392E-03 ort = 0.832E-03 (trialstep = 0.928E-01) search vector abs. value= 0.114E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676685628211E+03 -0.25166E-02 -0.79351E-01 4352 0.164E+00 0.238E-01 DAV: 2 -0.676687244863E+03 -0.16167E-02 -0.18693E-02 5120 0.248E-01 0.143E-01 DAV: 3 -0.676687118065E+03 0.12680E-03 -0.33302E-04 5312 0.413E-02 0.917E-02 DAV: 4 -0.676687070271E+03 0.47794E-04 -0.34874E-04 4640 0.414E-02 58 F= -.68876618E+03 E0= -.68876618E+03 d E =-.601304E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006013 1 .order -0.005943 -0.006707 -0.005179 step: 0.3711(harm= 0.4074) dis= 0.02173 next Energy= -688.774894 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676679151615E+03 0.79664E-02 -0.71901E+00 4224 0.493E+00 0.738E-01 DAV: 2 -0.676694210839E+03 -0.15059E-01 -0.17236E-01 5152 0.750E-01 0.425E-01 DAV: 3 -0.676693180388E+03 0.10305E-02 -0.30498E-03 5504 0.124E-01 0.274E-01 DAV: 4 -0.676692848321E+03 0.33207E-03 -0.30320E-03 5184 0.122E-01 0.820E-02 DAV: 5 -0.676692848030E+03 0.29051E-06 -0.51440E-04 5152 0.531E-02 59 F= -.68877814E+03 E0= -.68877814E+03 d E =-.179714E-01 curvature: -3.16 expect dE=-0.110E+00 dE for cont linesearch -0.196E-02 ZBRENT: increasing intervall opt : 0.9278 next Energy= -688.776588 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676621553926E+03 0.71294E-01 -0.28719E+01 4224 0.986E+00 0.147E+00 DAV: 2 -0.676681998531E+03 -0.60445E-01 -0.68853E-01 5088 0.150E+00 0.844E-01 DAV: 3 -0.676678049552E+03 0.39490E-02 -0.12010E-02 5536 0.245E-01 0.551E-01 DAV: 4 -0.676676689476E+03 0.13601E-02 -0.12013E-02 5184 0.244E-01 0.163E-01 DAV: 5 -0.676676685356E+03 0.41200E-05 -0.20762E-03 5152 0.106E-01 0.813E-02 DAV: 6 -0.676676707645E+03 -0.22290E-04 -0.52214E-04 5120 0.419E-02 60 F= -.68877430E+03 E0= -.68877430E+03 d E =-.141281E-01 curvature: 2.51 expect dE= 0.391E+00 dE for cont linesearch 0.399E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5850 next Energy= -688.780976 (dE=-0.208E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676670537344E+03 0.61480E-02 -0.10861E+01 4224 0.606E+00 0.900E-01 DAV: 2 -0.676693219377E+03 -0.22682E-01 -0.25928E-01 5088 0.920E-01 0.517E-01 DAV: 3 -0.676691578167E+03 0.16412E-02 -0.46681E-03 5536 0.153E-01 0.326E-01 DAV: 4 -0.676691032760E+03 0.54541E-03 -0.45444E-03 5184 0.148E-01 0.988E-02 DAV: 5 -0.676691030234E+03 0.25261E-05 -0.74155E-04 5152 0.632E-02 61 F= -.68878106E+03 E0= -.68878106E+03 d E =-.208922E-01 curvature: -1.78 expect dE=-0.100E+00 dE for cont linesearch -0.788E-06 trial: gam= 0.70094 g(F)= 0.551E-01 g(S)= 0.109E-02 ort = 0.709E-03 (trialstep = 0.191E+00) search vector abs. value= 0.616E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676694149441E+03 -0.31167E-02 -0.16193E+00 4224 0.233E+00 0.422E-01 DAV: 2 -0.676697541703E+03 -0.33923E-02 -0.40115E-02 5120 0.368E-01 0.224E-01 DAV: 3 -0.676697270861E+03 0.27084E-03 -0.93324E-04 5472 0.688E-02 0.131E-01 DAV: 4 -0.676697200017E+03 0.70844E-04 -0.57561E-04 5152 0.495E-02 62 F= -.68879027E+03 E0= -.68879027E+03 d E =-.920609E-02 trial-energy change: -0.009206 1 .order -0.008953 -0.010847 -0.007059 step: 0.5475(harm= 0.5475) dis= 0.02398 next Energy= -688.796591 (dE=-0.155E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676688821296E+03 0.84496E-02 -0.56204E+00 4224 0.435E+00 0.805E-01 DAV: 2 -0.676700948902E+03 -0.12128E-01 -0.14218E-01 5120 0.690E-01 0.418E-01 DAV: 3 -0.676700073845E+03 0.87506E-03 -0.31565E-03 5472 0.131E-01 0.244E-01 DAV: 4 -0.676699890072E+03 0.18377E-03 -0.20223E-03 5152 0.931E-02 0.831E-02 DAV: 5 -0.676699878480E+03 0.11592E-04 -0.35260E-04 5120 0.498E-02 63 F= -.68879862E+03 E0= -.68879862E+03 d E =-.175570E-01 curvature: -2.97 expect dE=-0.158E+00 dE for cont linesearch -0.306E-03 trial: gam= 0.83402 g(F)= 0.525E-01 g(S)= 0.603E-03 ort = 0.797E-02 (trialstep = 0.262E+00) search vector abs. value= 0.495E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676707442519E+03 -0.75524E-02 -0.25632E+00 4224 0.298E+00 0.539E-01 DAV: 2 -0.676712523563E+03 -0.50810E-02 -0.59143E-02 5024 0.446E-01 0.239E-01 DAV: 3 -0.676712146838E+03 0.37673E-03 -0.11461E-03 5536 0.765E-02 0.142E-01 DAV: 4 -0.676712063486E+03 0.83351E-04 -0.10277E-03 5024 0.679E-02 0.416E-02 DAV: 5 -0.676712053402E+03 0.10084E-04 -0.14920E-04 3936 0.298E-02 64 F= -.68881234E+03 E0= -.68881234E+03 d E =-.137204E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013720 1 .order -0.013715 -0.015671 -0.011759 step: 1.0499(harm= 1.0513) dis= 0.03772 next Energy= -688.830004 (dE=-0.314E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676685479660E+03 0.26584E-01 -0.23103E+01 4224 0.895E+00 0.163E+00 DAV: 2 -0.676730999860E+03 -0.45520E-01 -0.53160E-01 4992 0.134E+00 0.723E-01 DAV: 3 -0.676727493199E+03 0.35067E-02 -0.10679E-02 5568 0.233E-01 0.426E-01 DAV: 4 -0.676726640890E+03 0.85231E-03 -0.94309E-03 5024 0.207E-01 0.127E-01 DAV: 5 -0.676726561194E+03 0.79696E-04 -0.14741E-03 5344 0.899E-02 0.774E-02 DAV: 6 -0.676726559882E+03 0.13122E-05 -0.52129E-04 5024 0.423E-02 65 F= -.68883147E+03 E0= -.68883147E+03 d E =-.328532E-01 curvature: -4.35 expect dE=-0.349E+00 dE for cont linesearch -0.872E-04 trial: gam= 1.72578 g(F)= 0.789E-01 g(S)= 0.128E-02 ort = 0.315E-02 (trialstep = 0.133E+00) search vector abs. value= 0.156E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676729930645E+03 -0.33695E-02 -0.20404E+00 4224 0.260E+00 0.462E-01 DAV: 2 -0.676734137408E+03 -0.42068E-02 -0.48491E-02 4992 0.399E-01 0.226E-01 DAV: 3 -0.676733827533E+03 0.30988E-03 -0.94170E-04 5568 0.717E-02 0.130E-01 DAV: 4 -0.676733757001E+03 0.70532E-04 -0.70369E-04 5152 0.539E-02 66 F= -.68884132E+03 E0= -.68884132E+03 d E =-.985111E-02 trial-energy change: -0.009851 1 .order -0.009528 -0.011369 -0.007688 step: 0.4101(harm= 0.4101) dis= 0.02501 next Energy= -688.849028 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676722427995E+03 0.11400E-01 -0.88926E+00 4224 0.542E+00 0.972E-01 DAV: 2 -0.676740572251E+03 -0.18144E-01 -0.21207E-01 5024 0.836E-01 0.483E-01 DAV: 3 -0.676739072556E+03 0.14997E-02 -0.42212E-03 5504 0.154E-01 0.273E-01 DAV: 4 -0.676738736506E+03 0.33605E-03 -0.31770E-03 5152 0.113E-01 0.845E-02 DAV: 5 -0.676738720049E+03 0.16457E-04 -0.49971E-04 5248 0.573E-02 67 F= -.68885179E+03 E0= -.68885179E+03 d E =-.203217E-01 curvature: -3.75 expect dE=-0.140E+00 dE for cont linesearch -0.489E-03 ZBRENT: extrapolating opt : 0.5010 next Energy= -688.852443 (dE=-0.210E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676735572386E+03 0.31641E-02 -0.95161E-01 4224 0.177E+00 0.321E-01 DAV: 2 -0.676737548704E+03 -0.19763E-02 -0.22785E-02 5024 0.273E-01 0.154E-01 DAV: 3 -0.676737400826E+03 0.14788E-03 -0.43628E-04 5408 0.495E-02 0.870E-02 DAV: 4 -0.676737368492E+03 0.32334E-04 -0.31313E-04 4896 0.360E-02 68 F= -.68885223E+03 E0= -.68885223E+03 d E =-.207622E-01 curvature: -4.97 expect dE=-0.267E+00 dE for cont linesearch -0.118E-03 trial: gam= 0.70526 g(F)= 0.528E-01 g(S)= 0.875E-03 ort =-0.608E-02 (trialstep = 0.206E+00) search vector abs. value= 0.823E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676736699254E+03 0.70157E-03 -0.24574E+00 4224 0.288E+00 0.456E-01 DAV: 2 -0.676741405930E+03 -0.47067E-02 -0.54771E-02 4992 0.428E-01 0.244E-01 DAV: 3 -0.676741056108E+03 0.34982E-03 -0.11179E-03 5568 0.772E-02 0.146E-01 DAV: 4 -0.676740971044E+03 0.85065E-04 -0.79846E-04 5120 0.594E-02 69 F= -.68886148E+03 E0= -.68886148E+03 d E =-.924917E-02 trial-energy change: -0.009249 1 .order -0.008587 -0.010205 -0.006968 step: 0.3505(harm= 0.6508) dis= 0.01552 next Energy= -688.864139 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676739743750E+03 0.13124E-02 -0.12008E+00 4224 0.201E+00 0.328E-01 DAV: 2 -0.676742058054E+03 -0.23143E-02 -0.26996E-02 4992 0.300E-01 0.174E-01 DAV: 3 -0.676741889217E+03 0.16884E-03 -0.55661E-04 5568 0.553E-02 0.103E-01 DAV: 4 -0.676741855526E+03 0.33691E-04 -0.40727E-04 5088 0.426E-02 70 F= -.68886632E+03 E0= -.68886632E+03 d E =-.140821E-01 curvature: -2.94 expect dE=-0.108E+00 dE for cont linesearch -0.238E-02 ZBRENT: increasing intervall opt : 0.6386 next Energy= -688.871454 (dE=-0.192E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676731307876E+03 0.10581E-01 -0.47875E+00 4224 0.402E+00 0.640E-01 DAV: 2 -0.676740462961E+03 -0.91551E-02 -0.10674E-01 4992 0.597E-01 0.342E-01 DAV: 3 -0.676739779368E+03 0.68359E-03 -0.21639E-03 5568 0.108E-01 0.205E-01 DAV: 4 -0.676739612124E+03 0.16724E-03 -0.15726E-03 5088 0.837E-02 0.555E-02 DAV: 5 -0.676739612327E+03 -0.20258E-06 -0.26263E-04 5120 0.380E-02 71 F= -.68887199E+03 E0= -.68887199E+03 d E =-.197515E-01 curvature: -6.36 expect dE=-0.351E+00 dE for cont linesearch -0.879E-03 trial: gam= 0.67193 g(F)= 0.532E-01 g(S)= 0.199E-02 ort = 0.107E-01 (trialstep = 0.293E+00) search vector abs. value= 0.441E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676741697153E+03 -0.20850E-02 -0.28804E+00 4224 0.318E+00 0.669E-01 DAV: 2 -0.676746757999E+03 -0.50608E-02 -0.66401E-02 5088 0.480E-01 0.278E-01 DAV: 3 -0.676746119395E+03 0.63860E-03 -0.15630E-03 5472 0.919E-02 0.149E-01 DAV: 4 -0.676745965882E+03 0.15351E-03 -0.81321E-04 5248 0.605E-02 0.446E-02 DAV: 5 -0.676745968408E+03 -0.25263E-05 -0.11163E-04 3488 0.273E-02 72 F= -.68888602E+03 E0= -.68888602E+03 d E =-.140354E-01 trial-energy change: -0.014035 1 .order -0.014043 -0.018254 -0.009833 step: 0.6348(harm= 0.6348) dis= 0.01962 next Energy= -688.891769 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676737130743E+03 0.88351E-02 -0.39278E+00 4224 0.371E+00 0.783E-01 DAV: 2 -0.676744004493E+03 -0.68737E-02 -0.90215E-02 5088 0.559E-01 0.326E-01 DAV: 3 -0.676743117760E+03 0.88673E-03 -0.21015E-03 5504 0.106E-01 0.174E-01 DAV: 4 -0.676742902857E+03 0.21490E-03 -0.11038E-03 5248 0.706E-02 0.516E-02 DAV: 5 -0.676742906466E+03 -0.36093E-05 -0.15767E-04 3680 0.317E-02 73 F= -.68889196E+03 E0= -.68889196E+03 d E =-.199748E-01 curvature: -2.25 expect dE=-0.142E+00 dE for cont linesearch -0.284E-05 trial: gam= 1.35697 g(F)= 0.631E-01 g(S)= 0.185E-03 ort = 0.746E-03 (trialstep = 0.182E+00) search vector abs. value= 0.877E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676742377798E+03 0.52506E-03 -0.21838E+00 4224 0.275E+00 0.487E-01 DAV: 2 -0.676745909912E+03 -0.35321E-02 -0.46731E-02 4992 0.396E-01 0.216E-01 DAV: 3 -0.676745496819E+03 0.41309E-03 -0.10352E-03 5568 0.753E-02 0.120E-01 DAV: 4 -0.676745403543E+03 0.93276E-04 -0.60757E-04 5184 0.520E-02 74 F= -.68890238E+03 E0= -.68890238E+03 d E =-.104240E-01 trial-energy change: -0.010424 1 .order -0.010060 -0.011668 -0.008451 step: 0.6587(harm= 0.6587) dis= 0.02918 next Energy= -688.913121 (dE=-0.212E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676718894574E+03 0.26602E-01 -0.15072E+01 4224 0.722E+00 0.129E+00 DAV: 2 -0.676742908661E+03 -0.24014E-01 -0.32406E-01 4992 0.104E+00 0.572E-01 DAV: 3 -0.676739993427E+03 0.29152E-02 -0.72261E-03 5568 0.201E-01 0.319E-01 DAV: 4 -0.676739295313E+03 0.69811E-03 -0.44089E-03 5184 0.141E-01 0.911E-02 DAV: 5 -0.676739312054E+03 -0.16740E-04 -0.67480E-04 5376 0.596E-02 75 F= -.68891720E+03 E0= -.68891720E+03 d E =-.252383E-01 curvature: -4.50 expect dE=-0.287E+00 dE for cont linesearch -0.853E-03 ZBRENT: extrapolating opt : 0.8416 next Energy= -688.918378 (dE=-0.264E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676729027004E+03 0.10268E-01 -0.22113E+00 4288 0.277E+00 0.500E-01 DAV: 2 -0.676732631945E+03 -0.36049E-02 -0.47675E-02 4992 0.400E-01 0.219E-01 DAV: 3 -0.676732217995E+03 0.41395E-03 -0.10550E-03 5536 0.770E-02 0.122E-01 DAV: 4 -0.676732128749E+03 0.89245E-04 -0.62309E-04 5184 0.533E-02 76 F= -.68891805E+03 E0= -.68891805E+03 d E =-.260915E-01 curvature: -6.22 expect dE=-0.586E+00 dE for cont linesearch -0.273E-03 trial: gam= 1.31604 g(F)= 0.923E-01 g(S)= 0.189E-02 ort =-0.621E-02 (trialstep = 0.172E+00) search vector abs. value= 0.160E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676731698182E+03 0.51981E-03 -0.33397E+00 4224 0.343E+00 0.519E-01 DAV: 2 -0.676737142786E+03 -0.54446E-02 -0.70596E-02 4992 0.490E-01 0.279E-01 DAV: 3 -0.676736521822E+03 0.62096E-03 -0.16462E-03 5568 0.988E-02 0.160E-01 DAV: 4 -0.676736378689E+03 0.14313E-03 -0.99973E-04 5184 0.694E-02 0.473E-02 DAV: 5 -0.676736378000E+03 0.68902E-06 -0.15333E-04 4064 0.310E-02 77 F= -.68893145E+03 E0= -.68893145E+03 d E =-.133985E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.013398 1 .order -0.013050 -0.014823 -0.011277 step: 0.6890(harm= 0.7201) dis= 0.04108 next Energy= -688.949035 (dE=-0.310E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676681598537E+03 0.54780E-01 -0.29980E+01 4224 0.103E+01 0.155E+00 DAV: 2 -0.676730380555E+03 -0.48782E-01 -0.63651E-01 4992 0.147E+00 0.833E-01 DAV: 3 -0.676724800637E+03 0.55799E-02 -0.14516E-02 5568 0.293E-01 0.484E-01 DAV: 4 -0.676723369070E+03 0.14316E-02 -0.88554E-03 5184 0.207E-01 0.140E-01 DAV: 5 -0.676723352532E+03 0.16538E-04 -0.14816E-03 5312 0.920E-02 0.646E-02 DAV: 6 -0.676723365372E+03 -0.12840E-04 -0.24546E-04 4544 0.307E-02 78 F= -.68894578E+03 E0= -.68894578E+03 d E =-.277289E-01 curvature: -6.66 expect dE=-0.691E+00 dE for cont linesearch -0.523E-03 trial: gam= 1.09006 g(F)= 0.102E+00 g(S)= 0.215E-02 ort =-0.112E-01 (trialstep = 0.223E+00) search vector abs. value= 0.198E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676720716446E+03 0.26361E-02 -0.74539E+00 4288 0.508E+00 0.830E-01 DAV: 2 -0.676733220240E+03 -0.12504E-01 -0.16012E-01 4992 0.734E-01 0.434E-01 DAV: 3 -0.676731740986E+03 0.14793E-02 -0.35683E-03 5568 0.144E-01 0.251E-01 DAV: 4 -0.676731323571E+03 0.41742E-03 -0.25285E-03 5184 0.105E-01 0.758E-02 DAV: 5 -0.676731305991E+03 0.17580E-04 -0.40718E-04 5120 0.521E-02 79 F= -.68896250E+03 E0= -.68896250E+03 d E =-.167165E-01 trial-energy change: -0.016716 1 .order -0.016795 -0.020380 -0.013211 step: 0.6329(harm= 0.6329) dis= 0.04169 next Energy= -688.974750 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676690277870E+03 0.41046E-01 -0.25255E+01 4224 0.936E+00 0.153E+00 DAV: 2 -0.676732557557E+03 -0.42280E-01 -0.54184E-01 4992 0.135E+00 0.800E-01 DAV: 3 -0.676727535542E+03 0.50220E-02 -0.11969E-02 5568 0.264E-01 0.464E-01 DAV: 4 -0.676726100582E+03 0.14350E-02 -0.83365E-03 5184 0.191E-01 0.139E-01 DAV: 5 -0.676726045337E+03 0.55245E-04 -0.13584E-03 5280 0.950E-02 0.580E-02 DAV: 6 -0.676726064516E+03 -0.19179E-04 -0.24755E-04 4640 0.305E-02 80 F= -.68897307E+03 E0= -.68897307E+03 d E =-.272922E-01 curvature: -6.84 expect dE=-0.735E+00 dE for cont linesearch -0.188E-03 trial: gam= 0.89276 g(F)= 0.106E+00 g(S)= 0.133E-02 ort =-0.737E-02 (trialstep = 0.305E+00) search vector abs. value= 0.167E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676718339603E+03 0.77057E-02 -0.13826E+01 4224 0.694E+00 0.116E+00 DAV: 2 -0.676742434967E+03 -0.24095E-01 -0.29111E-01 5024 0.983E-01 0.533E-01 DAV: 3 -0.676739995128E+03 0.24398E-02 -0.58457E-03 5536 0.183E-01 0.305E-01 DAV: 4 -0.676739371085E+03 0.62404E-03 -0.47720E-03 5184 0.150E-01 0.813E-02 DAV: 5 -0.676739358230E+03 0.12855E-04 -0.76740E-04 5344 0.622E-02 81 F= -.68899358E+03 E0= -.68899358E+03 d E =-.205105E-01 trial-energy change: -0.020510 1 .order -0.020445 -0.030766 -0.010124 step: 0.4541(harm= 0.4541) dis= 0.02744 next Energy= -688.996001 (dE=-0.229E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676733086910E+03 0.62842E-02 -0.33235E+00 4224 0.340E+00 0.577E-01 DAV: 2 -0.676738983559E+03 -0.58966E-02 -0.70665E-02 5024 0.484E-01 0.263E-01 DAV: 3 -0.676738399723E+03 0.58384E-03 -0.13927E-03 5504 0.914E-02 0.151E-01 DAV: 4 -0.676738263970E+03 0.13575E-03 -0.11676E-03 5184 0.745E-02 0.407E-02 DAV: 5 -0.676738257718E+03 0.62520E-05 -0.18873E-04 4544 0.316E-02 82 F= -.68899591E+03 E0= -.68899591E+03 d E =-.228413E-01 curvature: -3.76 expect dE=-0.162E+00 dE for cont linesearch -0.434E-05 trial: gam= 0.37813 g(F)= 0.421E-01 g(S)= 0.101E-02 ort =-0.139E-02 (trialstep = 0.335E+00) search vector abs. value= 0.281E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676743069808E+03 -0.48058E-02 -0.24555E+00 4224 0.295E+00 0.517E-01 DAV: 2 -0.676747497120E+03 -0.44273E-02 -0.52560E-02 5024 0.416E-01 0.255E-01 DAV: 3 -0.676747018720E+03 0.47840E-03 -0.11002E-03 5568 0.826E-02 0.139E-01 DAV: 4 -0.676746927932E+03 0.90788E-04 -0.72449E-04 4992 0.543E-02 83 F= -.68900746E+03 E0= -.68900746E+03 d E =-.115449E-01 trial-energy change: -0.011545 1 .order -0.011110 -0.014253 -0.007967 step: 0.5811(harm= 0.7587) dis= 0.01503 next Energy= -689.010567 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676747664338E+03 -0.64562E-03 -0.13363E+00 4288 0.217E+00 0.388E-01 DAV: 2 -0.676750085456E+03 -0.24211E-02 -0.28806E-02 4992 0.308E-01 0.192E-01 DAV: 3 -0.676749818957E+03 0.26650E-03 -0.63433E-04 5568 0.631E-02 0.104E-01 DAV: 4 -0.676749772358E+03 0.46599E-04 -0.40875E-04 4960 0.406E-02 84 F= -.68901239E+03 E0= -.68901239E+03 d E =-.164732E-01 curvature: -2.06 expect dE=-0.664E-01 dE for cont linesearch -0.108E-02 ZBRENT: increasing intervall opt : 1.0740 next Energy= -689.012601 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676738068613E+03 0.11750E-01 -0.53303E+00 4224 0.435E+00 0.767E-01 DAV: 2 -0.676747603107E+03 -0.95345E-02 -0.11368E-01 4992 0.612E-01 0.379E-01 DAV: 3 -0.676746545268E+03 0.10578E-02 -0.24201E-03 5568 0.122E-01 0.206E-01 DAV: 4 -0.676746344592E+03 0.20068E-03 -0.16139E-03 4992 0.809E-02 0.635E-02 DAV: 5 -0.676746337361E+03 0.72303E-05 -0.27156E-04 5184 0.408E-02 85 F= -.68901303E+03 E0= -.68901303E+03 d E =-.171142E-01 curvature: -0.41 expect dE=-0.410E-01 dE for cont linesearch -0.169E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8421 next Energy= -689.014277 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676747708863E+03 -0.13643E-02 -0.11801E+00 4224 0.205E+00 0.352E-01 DAV: 2 -0.676749779582E+03 -0.20707E-02 -0.25117E-02 5056 0.288E-01 0.180E-01 DAV: 3 -0.676749530355E+03 0.24923E-03 -0.51937E-04 5504 0.563E-02 0.101E-01 DAV: 4 -0.676749477690E+03 0.52665E-04 -0.38384E-04 4992 0.396E-02 86 F= -.68901427E+03 E0= -.68901427E+03 d E =-.183521E-01 curvature: -3.02 expect dE=-0.178E+00 dE for cont linesearch -0.636E-04 trial: gam= 1.35620 g(F)= 0.585E-01 g(S)= 0.388E-03 ort = 0.243E-02 (trialstep = 0.210E+00) search vector abs. value= 0.582E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676755248471E+03 -0.57181E-02 -0.21266E+00 4288 0.274E+00 0.409E-01 DAV: 2 -0.676758814031E+03 -0.35656E-02 -0.44528E-02 5088 0.385E-01 0.213E-01 DAV: 3 -0.676758360680E+03 0.45335E-03 -0.87257E-04 5536 0.734E-02 0.121E-01 DAV: 4 -0.676758244692E+03 0.11599E-03 -0.76346E-04 5184 0.572E-02 0.349E-02 DAV: 5 -0.676758237727E+03 0.69650E-05 -0.11273E-04 3648 0.267E-02 87 F= -.68902449E+03 E0= -.68902449E+03 d E =-.102236E-01 trial-energy change: -0.010224 1 .order -0.010452 -0.013078 -0.007827 step: 0.5241(harm= 0.5241) dis= 0.02014 next Energy= -689.030552 (dE=-0.163E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676755769152E+03 0.24755E-02 -0.47322E+00 4224 0.409E+00 0.615E-01 DAV: 2 -0.676763795144E+03 -0.80260E-02 -0.99769E-02 5088 0.576E-01 0.319E-01 DAV: 3 -0.676762787562E+03 0.10076E-02 -0.20076E-03 5536 0.113E-01 0.181E-01 DAV: 4 -0.676762551670E+03 0.23589E-03 -0.17074E-03 5184 0.855E-02 0.536E-02 DAV: 5 -0.676762537847E+03 0.13824E-04 -0.28218E-04 4832 0.409E-02 88 F= -.68903090E+03 E0= -.68903090E+03 d E =-.166296E-01 curvature: -2.46 expect dE=-0.626E-01 dE for cont linesearch -0.791E-04 trial: gam= 0.39258 g(F)= 0.254E-01 g(S)= 0.749E-04 ort = 0.433E-02 (trialstep = 0.273E+00) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676766934281E+03 -0.43826E-02 -0.74757E-01 4288 0.164E+00 0.298E-01 DAV: 2 -0.676768279060E+03 -0.13448E-02 -0.16654E-02 5280 0.238E-01 0.169E-01 DAV: 3 -0.676768138695E+03 0.14037E-03 -0.39483E-04 5280 0.465E-02 0.978E-02 DAV: 4 -0.676768111992E+03 0.26703E-04 -0.26420E-04 4768 0.339E-02 89 F= -.68903727E+03 E0= -.68903727E+03 d E =-.637571E-02 trial-energy change: -0.006376 1 .order -0.006291 -0.007425 -0.005157 step: 0.8943(harm= 0.8943) dis= 0.01646 next Energy= -689.043049 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676767846951E+03 0.29174E-03 -0.38748E+00 4224 0.374E+00 0.673E-01 DAV: 2 -0.676774809306E+03 -0.69624E-02 -0.86736E-02 5280 0.544E-01 0.389E-01 DAV: 3 -0.676774058055E+03 0.75125E-03 -0.20499E-03 5472 0.106E-01 0.227E-01 DAV: 4 -0.676773907939E+03 0.15012E-03 -0.14814E-03 5216 0.798E-02 0.585E-02 DAV: 5 -0.676773893771E+03 0.14168E-04 -0.25252E-04 4736 0.380E-02 90 F= -.68904484E+03 E0= -.68904484E+03 d E =-.139474E-01 curvature: -1.95 expect dE=-0.842E-01 dE for cont linesearch -0.357E-03 trial: gam= 1.59426 g(F)= 0.422E-01 g(S)= 0.958E-03 ort = 0.466E-02 (trialstep = 0.131E+00) search vector abs. value= 0.359E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676777091061E+03 -0.31831E-02 -0.46438E-01 4288 0.130E+00 0.227E-01 DAV: 2 -0.676777966662E+03 -0.87560E-03 -0.10319E-02 5088 0.187E-01 0.101E-01 DAV: 3 -0.676777884365E+03 0.82297E-04 -0.21359E-04 4672 0.359E-02 91 F= -.68905112E+03 E0= -.68905112E+03 d E =-.627235E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006272 1 .order -0.006299 -0.006632 -0.005967 step: 0.5245(harm= 1.3066) dis= 0.01667 next Energy= -689.077887 (dE=-0.330E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676779247469E+03 -0.12808E-02 -0.41587E+00 4224 0.389E+00 0.678E-01 DAV: 2 -0.676786700533E+03 -0.74531E-02 -0.90337E-02 5056 0.556E-01 0.310E-01 DAV: 3 -0.676785933707E+03 0.76683E-03 -0.20130E-03 5504 0.106E-01 0.169E-01 DAV: 4 -0.676785787400E+03 0.14631E-03 -0.13301E-03 5184 0.770E-02 0.528E-02 DAV: 5 -0.676785787722E+03 -0.32189E-06 -0.21354E-04 4448 0.362E-02 92 F= -.68906585E+03 E0= -.68906585E+03 d E =-.210020E-01 curvature: -2.59 expect dE=-0.668E-01 dE for cont linesearch -0.647E-02 ZBRENT: increasing intervall opt : 1.3112 next Energy= -689.077232 (dE=-0.324E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676756133970E+03 0.29653E-01 -0.16697E+01 4224 0.779E+00 0.136E+00 DAV: 2 -0.676786869797E+03 -0.30736E-01 -0.36810E-01 5056 0.112E+00 0.611E-01 DAV: 3 -0.676783763372E+03 0.31064E-02 -0.78493E-03 5504 0.212E-01 0.336E-01 DAV: 4 -0.676783130180E+03 0.63319E-03 -0.52943E-03 5184 0.153E-01 0.104E-01 DAV: 5 -0.676783131980E+03 -0.17997E-05 -0.89013E-04 5248 0.719E-02 93 F= -.68907674E+03 E0= -.68907674E+03 d E =-.318984E-01 curvature: -4.55 expect dE=-0.574E+00 dE for cont linesearch -0.235E-04 trial: gam= 3.42172 g(F)= 0.124E+00 g(S)= 0.212E-02 ort =-0.136E-02 (trialstep = 0.305E-01) search vector abs. value= 0.433E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676784308968E+03 -0.11788E-02 -0.28334E-01 4416 0.102E+00 0.153E-01 DAV: 2 -0.676784837243E+03 -0.52828E-03 -0.60545E-03 5024 0.143E-01 0.759E-02 DAV: 3 -0.676784803634E+03 0.33609E-04 -0.10681E-04 3840 0.260E-02 94 F= -.68908027E+03 E0= -.68908027E+03 d E =-.352386E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003524 1 .order -0.003567 -0.003708 -0.003426 step: 0.1220(harm= 0.4014) dis= 0.01318 next Energy= -689.101132 (dE=-0.244E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676784354734E+03 0.48251E-03 -0.25462E+00 4224 0.305E+00 0.446E-01 DAV: 2 -0.676788763171E+03 -0.44084E-02 -0.52998E-02 5024 0.425E-01 0.231E-01 DAV: 3 -0.676788385275E+03 0.37790E-03 -0.11070E-03 5536 0.782E-02 0.134E-01 DAV: 4 -0.676788315516E+03 0.69759E-04 -0.86045E-04 5184 0.640E-02 95 F= -.68908933E+03 E0= -.68908933E+03 d E =-.125885E-01 curvature: -3.09 expect dE=-0.296E+00 dE for cont linesearch -0.409E-02 ZBRENT: increasing intervall opt : 0.3051 next Energy= -689.096475 (dE=-0.197E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676772502319E+03 0.15883E-01 -0.10254E+01 4224 0.612E+00 0.902E-01 DAV: 2 -0.676790716584E+03 -0.18214E-01 -0.21821E-01 5024 0.861E-01 0.465E-01 DAV: 3 -0.676789087201E+03 0.16294E-02 -0.45039E-03 5536 0.162E-01 0.269E-01 DAV: 4 -0.676788786462E+03 0.30074E-03 -0.36149E-03 5216 0.130E-01 0.882E-02 DAV: 5 -0.676788756712E+03 0.29750E-04 -0.62680E-04 5312 0.618E-02 96 F= -.68910085E+03 E0= -.68910085E+03 d E =-.241113E-01 curvature: -5.40 expect dE=-0.417E+00 dE for cont linesearch -0.203E-02 ZBRENT: increasing intervall opt : 0.6712 next Energy= -689.102694 (dE=-0.260E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676696616498E+03 0.92170E-01 -0.40869E+01 4224 0.122E+01 0.182E+00 DAV: 2 -0.676769421886E+03 -0.72805E-01 -0.87388E-01 5024 0.172E+00 0.920E-01 DAV: 3 -0.676762860230E+03 0.65617E-02 -0.17865E-02 5536 0.322E-01 0.527E-01 DAV: 4 -0.676761609238E+03 0.12510E-02 -0.13971E-02 5184 0.256E-01 0.171E-01 DAV: 5 -0.676761501828E+03 0.10741E-03 -0.24186E-03 5280 0.120E-01 0.742E-02 DAV: 6 -0.676761547962E+03 -0.46133E-04 -0.47367E-04 5056 0.393E-02 97 F= -.68909567E+03 E0= -.68909567E+03 d E =-.189290E-01 curvature: -4.89 expect dE=-0.764E+00 dE for cont linesearch -0.562E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4384 next Energy= -689.103541 (dE=-0.268E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676757661300E+03 0.38405E-02 -0.16525E+01 4224 0.777E+00 0.111E+00 DAV: 2 -0.676786667165E+03 -0.29006E-01 -0.34608E-01 4992 0.109E+00 0.598E-01 DAV: 3 -0.676784003875E+03 0.26633E-02 -0.74011E-03 5568 0.202E-01 0.356E-01 DAV: 4 -0.676783390570E+03 0.61330E-03 -0.57495E-03 5184 0.164E-01 0.115E-01 DAV: 5 -0.676783340343E+03 0.50227E-04 -0.96998E-04 5376 0.771E-02 98 F= -.68910347E+03 E0= -.68910347E+03 d E =-.267297E-01 curvature: -2.34 expect dE=-0.204E+00 dE for cont linesearch -0.787E-06 trial: gam= 0.23696 g(F)= 0.851E-01 g(S)= 0.195E-02 ort =-0.121E-02 (trialstep = 0.112E+00) search vector abs. value= 0.329E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676790737150E+03 -0.73466E-02 -0.33194E-01 4224 0.109E+00 0.263E-01 DAV: 2 -0.676791365537E+03 -0.62839E-03 -0.80805E-03 5344 0.164E-01 0.995E-02 DAV: 3 -0.676791269387E+03 0.96149E-04 -0.27657E-04 4864 0.383E-02 99 F= -.68911203E+03 E0= -.68911203E+03 d E =-.855532E-02 trial-energy change: -0.008555 1 .order -0.008501 -0.009721 -0.007280 step: 0.4464(harm= 0.4464) dis= 0.01217 next Energy= -689.122829 (dE=-0.194E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676795480339E+03 -0.41148E-02 -0.29335E+00 4224 0.323E+00 0.788E-01 DAV: 2 -0.676801104641E+03 -0.56243E-02 -0.71198E-02 5344 0.484E-01 0.298E-01 DAV: 3 -0.676800324600E+03 0.78004E-03 -0.23772E-03 5408 0.112E-01 0.139E-01 DAV: 4 -0.676800183351E+03 0.14125E-03 -0.72143E-04 5248 0.573E-02 0.475E-02 DAV: 5 -0.676800184456E+03 -0.11049E-05 -0.12678E-04 3872 0.264E-02 100 F= -.68912281E+03 E0= -.68912281E+03 d E =-.193427E-01 curvature: -0.85 expect dE=-0.554E-01 dE for cont linesearch -0.370E-06 trial: gam= 0.77144 g(F)= 0.632E-01 g(S)= 0.212E-02 ort =-0.379E-03 (trialstep = 0.179E+00) search vector abs. value= 0.261E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676810687124E+03 -0.10504E-01 -0.64741E-01 4224 0.154E+00 0.276E-01 DAV: 2 -0.676811666138E+03 -0.97901E-03 -0.13172E-02 5216 0.214E-01 0.132E-01 DAV: 3 -0.676811526872E+03 0.13927E-03 -0.34597E-04 5184 0.435E-02 0.711E-02 DAV: 4 -0.676811492354E+03 0.34518E-04 -0.17234E-04 4000 0.290E-02 101 F= -.68913337E+03 E0= -.68913337E+03 d E =-.105514E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010551 1 .order -0.010476 -0.011645 -0.009307 step: 0.7158(harm= 0.8911) dis= 0.01897 next Energy= -689.151809 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676824806981E+03 -0.13280E-01 -0.58245E+00 4224 0.461E+00 0.821E-01 DAV: 2 -0.676833531940E+03 -0.87250E-02 -0.11847E-01 5216 0.642E-01 0.401E-01 DAV: 3 -0.676832239071E+03 0.12929E-02 -0.32432E-03 5568 0.132E-01 0.216E-01 DAV: 4 -0.676831920873E+03 0.31820E-03 -0.16616E-03 5120 0.875E-02 0.613E-02 DAV: 5 -0.676831904518E+03 0.16355E-04 -0.25386E-04 5024 0.403E-02 102 F= -.68915150E+03 E0= -.68915150E+03 d E =-.286822E-01 curvature: -1.68 expect dE=-0.102E+00 dE for cont linesearch -0.148E-02 ZBRENT: extrapolating opt : 0.9368 next Energy= -689.153171 (dE=-0.304E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676833173224E+03 -0.12524E-02 -0.98629E-01 4224 0.190E+00 0.343E-01 DAV: 2 -0.676834692422E+03 -0.15192E-02 -0.20231E-02 5248 0.264E-01 0.162E-01 DAV: 3 -0.676834473311E+03 0.21911E-03 -0.51315E-04 5376 0.533E-02 0.858E-02 DAV: 4 -0.676834418493E+03 0.54818E-04 -0.27461E-04 4960 0.362E-02 103 F= -.68915307E+03 E0= -.68915307E+03 d E =-.302515E-01 curvature: -1.90 expect dE=-0.187E+00 dE for cont linesearch -0.169E-04 trial: gam= 1.54681 g(F)= 0.977E-01 g(S)= 0.792E-03 ort =-0.152E-02 (trialstep = 0.120E+00) search vector abs. value= 0.718E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676843018067E+03 -0.85448E-02 -0.68947E-01 4256 0.160E+00 0.305E-01 DAV: 2 -0.676844145228E+03 -0.11272E-02 -0.14660E-02 5248 0.228E-01 0.132E-01 DAV: 3 -0.676843997792E+03 0.14744E-03 -0.53565E-04 5184 0.536E-02 0.667E-02 DAV: 4 -0.676843967218E+03 0.30574E-04 -0.15313E-04 4224 0.280E-02 104 F= -.68916325E+03 E0= -.68916325E+03 d E =-.101843E-01 trial-energy change: -0.010184 1 .order -0.010071 -0.011547 -0.008595 step: 0.4697(harm= 0.4697) dis= 0.02223 next Energy= -689.175646 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676846274847E+03 -0.22771E-02 -0.58352E+00 4224 0.465E+00 0.889E-01 DAV: 2 -0.676855741669E+03 -0.94668E-02 -0.12323E-01 5248 0.662E-01 0.386E-01 DAV: 3 -0.676854458484E+03 0.12832E-02 -0.46339E-03 5376 0.156E-01 0.193E-01 DAV: 4 -0.676854194333E+03 0.26415E-03 -0.12872E-03 5216 0.800E-02 0.658E-02 DAV: 5 -0.676854178069E+03 0.16264E-04 -0.22422E-04 4640 0.386E-02 105 F= -.68917532E+03 E0= -.68917532E+03 d E =-.222543E-01 curvature: -1.75 expect dE=-0.946E-01 dE for cont linesearch -0.350E-04 trial: gam= 0.53813 g(F)= 0.521E-01 g(S)= 0.187E-02 ort =-0.378E-02 (trialstep = 0.190E+00) search vector abs. value= 0.258E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676858935313E+03 -0.47410E-02 -0.48534E-01 4288 0.136E+00 0.289E-01 DAV: 2 -0.676859661584E+03 -0.72627E-03 -0.10824E-02 5376 0.200E-01 0.135E-01 DAV: 3 -0.676859555521E+03 0.10606E-03 -0.38304E-04 5280 0.452E-02 0.717E-02 DAV: 4 -0.676859533529E+03 0.21993E-04 -0.13771E-04 3520 0.263E-02 106 F= -.68918433E+03 E0= -.68918433E+03 d E =-.901396E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009014 1 .order -0.009020 -0.009867 -0.008173 step: 0.7600(harm= 1.1068) dis= 0.02401 next Energy= -689.204059 (dE=-0.287E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676860193474E+03 -0.63795E-03 -0.43625E+00 4224 0.407E+00 0.876E-01 DAV: 2 -0.676866684028E+03 -0.64906E-02 -0.97232E-02 5376 0.598E-01 0.404E-01 DAV: 3 -0.676865710928E+03 0.97310E-03 -0.35434E-03 5504 0.137E-01 0.213E-01 DAV: 4 -0.676865531909E+03 0.17902E-03 -0.13585E-03 5312 0.767E-02 0.783E-02 DAV: 5 -0.676865517400E+03 0.14509E-04 -0.22504E-04 4096 0.435E-02 107 F= -.68920128E+03 E0= -.68920128E+03 d E =-.259591E-01 curvature: -2.35 expect dE=-0.190E+00 dE for cont linesearch -0.254E-02 ZBRENT: increasing intervall opt : 1.9000 next Energy= -689.190238 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676810379659E+03 0.55152E-01 -0.17473E+01 4224 0.814E+00 0.178E+00 DAV: 2 -0.676836479604E+03 -0.26100E-01 -0.39077E-01 5376 0.120E+00 0.800E-01 DAV: 3 -0.676832548196E+03 0.39314E-02 -0.13993E-02 5504 0.273E-01 0.422E-01 DAV: 4 -0.676831828753E+03 0.71944E-03 -0.53240E-03 5280 0.153E-01 0.151E-01 DAV: 5 -0.676831782599E+03 0.46154E-04 -0.96196E-04 6144 0.835E-02 108 F= -.68918933E+03 E0= -.68918933E+03 d E =-.140118E-01 curvature: 10.24 expect dE= 0.488E+01 dE for cont linesearch 0.543E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1143 next Energy= -689.204232 (dE=-0.289E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676851762149E+03 -0.19933E-01 -0.82997E+00 4224 0.561E+00 0.117E+00 DAV: 2 -0.676863915442E+03 -0.12153E-01 -0.18417E-01 5376 0.825E-01 0.577E-01 DAV: 3 -0.676862010169E+03 0.19053E-02 -0.69058E-03 5504 0.189E-01 0.320E-01 DAV: 4 -0.676861634132E+03 0.37604E-03 -0.26397E-03 5312 0.107E-01 0.119E-01 DAV: 5 -0.676861599757E+03 0.34375E-04 -0.46847E-04 5184 0.595E-02 109 F= -.68920416E+03 E0= -.68920416E+03 d E =-.288376E-01 curvature: -0.56 expect dE=-0.878E-01 dE for cont linesearch -0.365E-06 trial: gam= 2.81703 g(F)= 0.156E+00 g(S)= 0.137E-02 ort =-0.411E-03 (trialstep = 0.439E-01) search vector abs. value= 0.220E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676865864405E+03 -0.42303E-02 -0.24240E-01 4224 0.939E-01 0.169E-01 DAV: 2 -0.676866216081E+03 -0.35168E-03 -0.50560E-03 5216 0.133E-01 0.785E-02 DAV: 3 -0.676866169410E+03 0.46671E-04 -0.12456E-04 3840 0.252E-02 110 F= -.68921084E+03 E0= -.68921084E+03 d E =-.668294E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006683 1 .order -0.006711 -0.006862 -0.006561 step: 0.1756(harm= 1.0025) dis= 0.01659 next Energy= -689.282488 (dE=-0.783E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676874405219E+03 -0.81891E-02 -0.21668E+00 4224 0.281E+00 0.541E-01 DAV: 2 -0.676877760364E+03 -0.33551E-02 -0.44740E-02 5216 0.395E-01 0.221E-01 DAV: 3 -0.676877436961E+03 0.32340E-03 -0.11567E-03 5440 0.725E-02 0.127E-01 DAV: 4 -0.676877386376E+03 0.50585E-04 -0.79122E-04 5184 0.600E-02 111 F= -.68922837E+03 E0= -.68922837E+03 d E =-.242169E-01 curvature: -1.81 expect dE=-0.170E+00 dE for cont linesearch -0.104E-01 ZBRENT: increasing intervall opt : 0.4391 next Energy= -689.248365 (dE=-0.442E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676875940917E+03 0.14960E-02 -0.87388E+00 4224 0.564E+00 0.109E+00 DAV: 2 -0.676889996930E+03 -0.14056E-01 -0.18578E-01 5216 0.801E-01 0.441E-01 DAV: 3 -0.676888658608E+03 0.13383E-02 -0.45802E-03 5440 0.148E-01 0.254E-01 DAV: 4 -0.676888448793E+03 0.20982E-03 -0.33921E-03 5152 0.124E-01 0.812E-02 DAV: 5 -0.676888430790E+03 0.18002E-04 -0.51099E-04 5056 0.549E-02 112 F= -.68925192E+03 E0= -.68925192E+03 d E =-.477653E-01 curvature: -3.47 expect dE=-0.257E+00 dE for cont linesearch -0.575E-02 ZBRENT: increasing intervall opt : 0.9660 next Energy= -689.256248 (dE=-0.521E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676811131255E+03 0.77318E-01 -0.34916E+01 4224 0.113E+01 0.218E+00 DAV: 2 -0.676867764516E+03 -0.56633E-01 -0.75285E-01 5216 0.161E+00 0.877E-01 DAV: 3 -0.676862281724E+03 0.54828E-02 -0.17846E-02 5440 0.294E-01 0.504E-01 DAV: 4 -0.676861348447E+03 0.93328E-03 -0.13110E-02 5184 0.243E-01 0.159E-01 DAV: 5 -0.676861286099E+03 0.62347E-04 -0.19806E-03 5280 0.107E-01 0.923E-02 DAV: 6 -0.676861329264E+03 -0.43165E-04 -0.66250E-04 5152 0.489E-02 113 F= -.68924909E+03 E0= -.68924909E+03 d E =-.449361E-01 curvature: -2.61 expect dE=-0.801E+00 dE for cont linesearch -0.667E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6741 next Energy= -689.259025 (dE=-0.549E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676870314004E+03 -0.90279E-02 -0.10719E+01 4224 0.627E+00 0.115E+00 DAV: 2 -0.676887011511E+03 -0.16698E-01 -0.22206E-01 5248 0.881E-01 0.490E-01 DAV: 3 -0.676885254697E+03 0.17568E-02 -0.56725E-03 5472 0.162E-01 0.280E-01 DAV: 4 -0.676884896892E+03 0.35780E-03 -0.36957E-03 5184 0.129E-01 0.870E-02 DAV: 5 -0.676884879722E+03 0.17170E-04 -0.55300E-04 5120 0.574E-02 114 F= -.68925934E+03 E0= -.68925934E+03 d E =-.551792E-01 curvature: -2.78 expect dE=-0.365E+00 dE for cont linesearch -0.491E-05 trial: gam= 0.80579 g(F)= 0.127E+00 g(S)= 0.432E-02 ort = 0.197E-02 (trialstep = 0.170E+00) search vector abs. value= 0.156E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676895559880E+03 -0.10663E-01 -0.23864E+00 4224 0.294E+00 0.509E-01 DAV: 2 -0.676899542167E+03 -0.39823E-02 -0.49404E-02 5248 0.421E-01 0.276E-01 DAV: 3 -0.676899174483E+03 0.36768E-03 -0.12969E-03 5504 0.813E-02 0.154E-01 DAV: 4 -0.676899113766E+03 0.60717E-04 -0.69315E-04 5248 0.569E-02 115 F= -.68927926E+03 E0= -.68927926E+03 d E =-.199234E-01 trial-energy change: -0.019923 1 .order -0.019526 -0.022641 -0.016411 step: 0.6177(harm= 0.6177) dis= 0.04963 next Energy= -689.300480 (dE=-0.411E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676884914342E+03 0.14260E-01 -0.16564E+01 4224 0.776E+00 0.135E+00 DAV: 2 -0.676913580654E+03 -0.28666E-01 -0.35023E-01 5280 0.112E+00 0.730E-01 DAV: 3 -0.676911215442E+03 0.23652E-02 -0.88219E-03 5472 0.216E-01 0.416E-01 DAV: 4 -0.676910883883E+03 0.33156E-03 -0.50024E-03 5280 0.154E-01 0.118E-01 DAV: 5 -0.676910923386E+03 -0.39503E-04 -0.92793E-04 5280 0.738E-02 116 F= -.68930564E+03 E0= -.68930564E+03 d E =-.462995E-01 curvature: -3.62 expect dE=-0.499E+00 dE for cont linesearch -0.707E-03 trial: gam= 0.89988 g(F)= 0.136E+00 g(S)= 0.137E-02 ort = 0.175E-01 (trialstep = 0.259E+00) search vector abs. value= 0.144E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676928140432E+03 -0.17257E-01 -0.50024E+00 4224 0.427E+00 0.900E-01 DAV: 2 -0.676937522425E+03 -0.93820E-02 -0.10825E-01 5312 0.619E-01 0.349E-01 DAV: 3 -0.676936917634E+03 0.60479E-03 -0.27171E-03 5568 0.121E-01 0.189E-01 DAV: 4 -0.676936860437E+03 0.57197E-04 -0.11811E-03 5248 0.726E-02 0.606E-02 DAV: 5 -0.676936871992E+03 -0.11555E-04 -0.16298E-04 3680 0.354E-02 117 F= -.68933772E+03 E0= -.68933772E+03 d E =-.320839E-01 trial-energy change: -0.032084 1 .order -0.032108 -0.039827 -0.024389 step: 0.6695(harm= 0.6695) dis= 0.05130 next Energy= -689.357010 (dE=-0.514E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676925547457E+03 0.11313E-01 -0.12469E+01 4224 0.674E+00 0.142E+00 DAV: 2 -0.676948743373E+03 -0.23196E-01 -0.26953E-01 5312 0.976E-01 0.552E-01 DAV: 3 -0.676947167644E+03 0.15757E-02 -0.67409E-03 5568 0.190E-01 0.293E-01 DAV: 4 -0.676946997187E+03 0.17046E-03 -0.29135E-03 5248 0.114E-01 0.951E-02 DAV: 5 -0.676947021969E+03 -0.24782E-04 -0.43993E-04 5024 0.555E-02 118 F= -.68935710E+03 E0= -.68935710E+03 d E =-.514671E-01 curvature: -3.13 expect dE=-0.318E+00 dE for cont linesearch -0.538E-06 trial: gam= 0.91720 g(F)= 0.991E-01 g(S)= 0.262E-02 ort = 0.497E-03 (trialstep = 0.341E+00) search vector abs. value= 0.131E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676950162053E+03 -0.31649E-02 -0.97634E+00 4224 0.579E+00 0.110E+00 DAV: 2 -0.676968332032E+03 -0.18170E-01 -0.19810E-01 5280 0.808E-01 0.454E-01 DAV: 3 -0.676967182353E+03 0.11497E-02 -0.38281E-03 5536 0.136E-01 0.258E-01 DAV: 4 -0.676967083287E+03 0.99067E-04 -0.23750E-03 5248 0.103E-01 0.597E-02 DAV: 5 -0.676967121439E+03 -0.38152E-04 -0.36793E-04 4864 0.410E-02 119 F= -.68938031E+03 E0= -.68938031E+03 d E =-.232095E-01 trial-energy change: -0.023210 1 .order -0.023077 -0.034889 -0.011265 step: 0.5043(harm= 0.5043) dis= 0.03674 next Energy= -689.382866 (dE=-0.258E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676964544621E+03 0.25387E-02 -0.22226E+00 4288 0.276E+00 0.530E-01 DAV: 2 -0.676968746675E+03 -0.42021E-02 -0.45437E-02 5280 0.386E-01 0.217E-01 DAV: 3 -0.676968494976E+03 0.25170E-03 -0.84940E-04 5536 0.644E-02 0.125E-01 DAV: 4 -0.676968480077E+03 0.14899E-04 -0.54456E-04 5184 0.494E-02 120 F= -.68938305E+03 E0= -.68938305E+03 d E =-.259430E-01 curvature: -3.23 expect dE=-0.197E+00 dE for cont linesearch -0.610E-04 trial: gam= 0.49237 g(F)= 0.570E-01 g(S)= 0.384E-02 ort =-0.497E-02 (trialstep = 0.374E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676981095026E+03 -0.12600E-01 -0.33503E+00 4224 0.334E+00 0.739E-01 DAV: 2 -0.676987442984E+03 -0.63480E-02 -0.76044E-02 5280 0.493E-01 0.316E-01 DAV: 3 -0.676986705608E+03 0.73738E-03 -0.17236E-03 5504 0.987E-02 0.167E-01 DAV: 4 -0.676986599000E+03 0.10661E-03 -0.10859E-03 5184 0.692E-02 0.482E-02 DAV: 5 -0.676986604437E+03 -0.54375E-05 -0.17128E-04 4096 0.313E-02 121 F= -.68939956E+03 E0= -.68939956E+03 d E =-.165188E-01 trial-energy change: -0.016519 1 .order -0.016092 -0.021834 -0.010350 step: 0.6202(harm= 0.7111) dis= 0.02451 next Energy= -689.403091 (dE=-0.200E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676989508348E+03 -0.29093E-02 -0.14475E+00 4224 0.220E+00 0.492E-01 DAV: 2 -0.676992278749E+03 -0.27704E-02 -0.33053E-02 5280 0.325E-01 0.210E-01 DAV: 3 -0.676991957257E+03 0.32149E-03 -0.74094E-04 5312 0.645E-02 0.111E-01 DAV: 4 -0.676991905187E+03 0.52070E-04 -0.46651E-04 5024 0.461E-02 122 F= -.68940374E+03 E0= -.68940374E+03 d E =-.206957E-01 curvature: -2.11 expect dE=-0.169E+00 dE for cont linesearch -0.111E-03 trial: gam= 1.20159 g(F)= 0.788E-01 g(S)= 0.131E-02 ort = 0.443E-02 (trialstep = 0.251E+00) search vector abs. value= 0.630E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677012166949E+03 -0.20210E-01 -0.24034E+00 4224 0.278E+00 0.522E-01 DAV: 2 -0.677015801305E+03 -0.36344E-02 -0.54531E-02 5216 0.415E-01 0.247E-01 DAV: 3 -0.677015399499E+03 0.40181E-03 -0.15353E-03 5376 0.896E-02 0.136E-01 DAV: 4 -0.677015343069E+03 0.56429E-04 -0.75412E-04 5216 0.542E-02 123 F= -.68942202E+03 E0= -.68942202E+03 d E =-.182738E-01 trial-energy change: -0.018274 1 .order -0.017749 -0.021446 -0.014051 step: 0.5071(harm= 0.7277) dis= 0.02627 next Energy= -689.429747 (dE=-0.260E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677028591404E+03 -0.13192E-01 -0.25009E+00 4224 0.284E+00 0.541E-01 DAV: 2 -0.677032391897E+03 -0.38005E-02 -0.56874E-02 5216 0.424E-01 0.257E-01 DAV: 3 -0.677031960358E+03 0.43154E-03 -0.15941E-03 5376 0.923E-02 0.142E-01 DAV: 4 -0.677031906714E+03 0.53644E-04 -0.83081E-04 5184 0.564E-02 124 F= -.68943319E+03 E0= -.68943319E+03 d E =-.294437E-01 curvature: -2.11 expect dE=-0.474E-01 dE for cont linesearch -0.233E-02 ZBRENT: increasing intervall opt : 1.0194 next Energy= -689.431537 (dE=-0.278E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677029486061E+03 0.24743E-02 -0.99860E+00 4224 0.568E+00 0.107E+00 DAV: 2 -0.677044604517E+03 -0.15118E-01 -0.22484E-01 5216 0.845E-01 0.509E-01 DAV: 3 -0.677042890250E+03 0.17143E-02 -0.63163E-03 5376 0.182E-01 0.280E-01 DAV: 4 -0.677042661367E+03 0.22888E-03 -0.32034E-03 5184 0.111E-01 0.110E-01 DAV: 5 -0.677042642666E+03 0.18701E-04 -0.53702E-04 5152 0.633E-02 125 F= -.68943278E+03 E0= -.68943278E+03 d E =-.290394E-01 curvature: 1.49 expect dE= 0.172E+00 dE for cont linesearch 0.214E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7467 next Energy= -689.436346 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677037104596E+03 0.55568E-02 -0.28330E+00 4224 0.303E+00 0.572E-01 DAV: 2 -0.677041233700E+03 -0.41291E-02 -0.64657E-02 5216 0.454E-01 0.273E-01 DAV: 3 -0.677040731287E+03 0.50241E-03 -0.18330E-03 5248 0.974E-02 0.147E-01 DAV: 4 -0.677040650737E+03 0.80550E-04 -0.94818E-04 5184 0.612E-02 126 F= -.68943678E+03 E0= -.68943678E+03 d E =-.330348E-01 curvature: -2.21 expect dE=-0.109E+00 dE for cont linesearch -0.517E-04 trial: gam= 0.81491 g(F)= 0.483E-01 g(S)= 0.881E-03 ort = 0.384E-02 (trialstep = 0.350E+00) search vector abs. value= 0.474E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677053470841E+03 -0.12740E-01 -0.45482E+00 4224 0.374E+00 0.977E-01 DAV: 2 -0.677060702112E+03 -0.72313E-02 -0.10463E-01 5216 0.550E-01 0.355E-01 DAV: 3 -0.677059609868E+03 0.10922E-02 -0.28317E-03 5440 0.115E-01 0.184E-01 DAV: 4 -0.677059401844E+03 0.20802E-03 -0.14538E-03 5184 0.782E-02 0.603E-02 DAV: 5 -0.677059404728E+03 -0.28837E-05 -0.22484E-04 4704 0.329E-02 127 F= -.68944686E+03 E0= -.68944686E+03 d E =-.100850E-01 trial-energy change: -0.010085 1 .order -0.010573 -0.018326 -0.002821 step: 0.4332(harm= 0.4138) dis= 0.01847 next Energy= -689.447190 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677061359294E+03 -0.19574E-02 -0.25630E-01 4352 0.886E-01 0.244E-01 DAV: 2 -0.677061791672E+03 -0.43238E-03 -0.59896E-03 5216 0.131E-01 0.856E-02 DAV: 3 -0.677061735135E+03 0.56538E-04 -0.14239E-04 4384 0.269E-02 128 F= -.68944712E+03 E0= -.68944712E+03 d E =-.103406E-01 curvature: -1.70 expect dE=-0.387E-01 dE for cont linesearch -0.103E-04 trial: gam= 0.44950 g(F)= 0.222E-01 g(S)= 0.569E-03 ort =-0.169E-02 (trialstep = 0.367E+00) search vector abs. value= 0.117E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677070477448E+03 -0.86858E-02 -0.13609E+00 4288 0.201E+00 0.370E-01 DAV: 2 -0.677072702066E+03 -0.22246E-02 -0.30239E-02 5184 0.294E-01 0.161E-01 DAV: 3 -0.677072484382E+03 0.21768E-03 -0.60435E-04 5248 0.535E-02 0.898E-02 DAV: 4 -0.677072436384E+03 0.47998E-04 -0.41383E-04 5024 0.425E-02 129 F= -.68945348E+03 E0= -.68945348E+03 d E =-.636363E-02 trial-energy change: -0.006364 1 .order -0.006103 -0.008081 -0.004125 step: 0.7491(harm= 0.7491) dis= 0.01596 next Energy= -689.455372 (dE=-0.825E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677077713652E+03 -0.52293E-02 -0.14901E+00 4288 0.210E+00 0.393E-01 DAV: 2 -0.677080199488E+03 -0.24858E-02 -0.33588E-02 5184 0.310E-01 0.171E-01 DAV: 3 -0.677079953997E+03 0.24549E-03 -0.66022E-04 5248 0.574E-02 0.942E-02 DAV: 4 -0.677079902607E+03 0.51390E-04 -0.47407E-04 5184 0.454E-02 130 F= -.68945639E+03 E0= -.68945639E+03 d E =-.927712E-02 curvature: -1.99 expect dE=-0.571E-01 dE for cont linesearch -0.263E-04 trial: gam= 1.08962 g(F)= 0.276E-01 g(S)= 0.111E-02 ort = 0.124E-02 (trialstep = 0.304E+00) search vector abs. value= 0.170E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677088268992E+03 -0.83150E-02 -0.13077E+00 4288 0.204E+00 0.401E-01 DAV: 2 -0.677090677912E+03 -0.24089E-02 -0.29450E-02 5248 0.298E-01 0.163E-01 DAV: 3 -0.677090466488E+03 0.21142E-03 -0.60865E-04 5472 0.565E-02 0.911E-02 DAV: 4 -0.677090430835E+03 0.35653E-04 -0.42786E-04 5184 0.430E-02 131 F= -.68946353E+03 E0= -.68946353E+03 d E =-.713744E-02 trial-energy change: -0.007137 1 .order -0.006650 -0.009146 -0.004154 step: 0.4415(harm= 0.5579) dis= 0.01149 next Energy= -689.464511 (dE=-0.812E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677093133520E+03 -0.26670E-02 -0.26623E-01 4288 0.919E-01 0.188E-01 DAV: 2 -0.677093628694E+03 -0.49517E-03 -0.60974E-03 5248 0.136E-01 0.770E-02 DAV: 3 -0.677093583341E+03 0.45353E-04 -0.11854E-04 3648 0.268E-02 132 F= -.68946515E+03 E0= -.68946515E+03 d E =-.875287E-02 curvature: -1.25 expect dE=-0.132E-01 dE for cont linesearch -0.518E-03 ZBRENT: increasing intervall opt : 0.7156 next Energy= -689.466017 (dE=-0.962E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677095249485E+03 -0.16208E-02 -0.10470E+00 4288 0.182E+00 0.359E-01 DAV: 2 -0.677097099239E+03 -0.18498E-02 -0.22948E-02 5248 0.264E-01 0.147E-01 DAV: 3 -0.677096937072E+03 0.16217E-03 -0.49397E-04 5344 0.498E-02 0.824E-02 DAV: 4 -0.677096905079E+03 0.31993E-04 -0.33031E-04 4832 0.389E-02 133 F= -.68946537E+03 E0= -.68946537E+03 d E =-.898014E-02 curvature: -2.09 expect dE=-0.695E-01 dE for cont linesearch -0.765E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5830 next Energy= -689.465897 (dE=-0.950E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677095390816E+03 0.15463E-02 -0.24600E-01 4288 0.886E-01 0.164E-01 DAV: 2 -0.677095834676E+03 -0.44386E-03 -0.54720E-03 5216 0.128E-01 0.680E-02 DAV: 3 -0.677095789401E+03 0.45275E-04 -0.93758E-05 3552 0.230E-02 134 F= -.68946576E+03 E0= -.68946576E+03 d E =-.936542E-02 curvature: -1.43 expect dE=-0.278E-01 dE for cont linesearch -0.116E-05 trial: gam= 0.86490 g(F)= 0.190E-01 g(S)= 0.421E-03 ort = 0.371E-03 (trialstep = 0.360E+00) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677099380518E+03 -0.35458E-02 -0.16705E+00 4224 0.227E+00 0.402E-01 DAV: 2 -0.677102673511E+03 -0.32930E-02 -0.37377E-02 5184 0.332E-01 0.176E-01 DAV: 3 -0.677102394594E+03 0.27892E-03 -0.61353E-04 5440 0.557E-02 0.975E-02 DAV: 4 -0.677102335865E+03 0.58728E-04 -0.51768E-04 4992 0.448E-02 135 F= -.68947086E+03 E0= -.68947086E+03 d E =-.509972E-02 trial-energy change: -0.005100 1 .order -0.004789 -0.007102 -0.002476 step: 0.5530(harm= 0.5530) dis= 0.01237 next Energy= -689.471211 (dE=-0.545E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677103366026E+03 -0.97143E-03 -0.47917E-01 4288 0.121E+00 0.226E-01 DAV: 2 -0.677104301746E+03 -0.93572E-03 -0.10752E-02 5184 0.178E-01 0.977E-02 DAV: 3 -0.677104224200E+03 0.77546E-04 -0.19044E-04 4992 0.317E-02 136 F= -.68947196E+03 E0= -.68947196E+03 d E =-.620340E-02 curvature: -2.07 expect dE=-0.363E-01 dE for cont linesearch -0.928E-04 trial: gam= 0.68322 g(F)= 0.170E-01 g(S)= 0.583E-03 ort = 0.257E-02 (trialstep = 0.399E+00) search vector abs. value= 0.899E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677106893010E+03 -0.25913E-02 -0.13827E+00 4224 0.209E+00 0.355E-01 DAV: 2 -0.677109413948E+03 -0.25209E-02 -0.31910E-02 5312 0.319E-01 0.182E-01 DAV: 3 -0.677109179300E+03 0.23465E-03 -0.75238E-04 5472 0.574E-02 0.102E-01 DAV: 4 -0.677109112424E+03 0.66876E-04 -0.39308E-04 4960 0.404E-02 137 F= -.68947763E+03 E0= -.68947763E+03 d E =-.566819E-02 trial-energy change: -0.005668 1 .order -0.005429 -0.007702 -0.003156 step: 0.6755(harm= 0.6755) dis= 0.01035 next Energy= -689.478487 (dE=-0.652E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677108893502E+03 0.28580E-03 -0.67111E-01 4288 0.145E+00 0.250E-01 DAV: 2 -0.677110146383E+03 -0.12529E-02 -0.15880E-02 5344 0.224E-01 0.128E-01 DAV: 3 -0.677110030920E+03 0.11546E-03 -0.36608E-04 5248 0.406E-02 0.712E-02 DAV: 4 -0.677109997831E+03 0.33089E-04 -0.19796E-04 4448 0.286E-02 138 F= -.68947905E+03 E0= -.68947905E+03 d E =-.708901E-02 curvature: -1.57 expect dE=-0.332E-01 dE for cont linesearch -0.103E-04 trial: gam= 1.32782 g(F)= 0.206E-01 g(S)= 0.538E-03 ort = 0.768E-03 (trialstep = 0.225E+00) search vector abs. value= 0.182E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677111425224E+03 -0.13943E-02 -0.84002E-01 4224 0.168E+00 0.287E-01 DAV: 2 -0.677112898891E+03 -0.14737E-02 -0.18991E-02 5216 0.248E-01 0.124E-01 DAV: 3 -0.677112741256E+03 0.15764E-03 -0.34957E-04 5280 0.425E-02 0.711E-02 DAV: 4 -0.677112699401E+03 0.41855E-04 -0.31121E-04 4960 0.392E-02 139 F= -.68948359E+03 E0= -.68948359E+03 d E =-.454265E-02 trial-energy change: -0.004543 1 .order -0.004288 -0.004976 -0.003599 step: 0.8124(harm= 0.8124) dis= 0.01727 next Energy= -689.488047 (dE=-0.899E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677105333824E+03 0.74074E-02 -0.57546E+00 4224 0.441E+00 0.750E-01 DAV: 2 -0.677115446614E+03 -0.10113E-01 -0.13008E-01 5184 0.650E-01 0.322E-01 DAV: 3 -0.677114349635E+03 0.10970E-02 -0.23480E-03 5408 0.110E-01 0.186E-01 DAV: 4 -0.677114034539E+03 0.31510E-03 -0.20884E-03 5216 0.103E-01 0.509E-02 DAV: 5 -0.677114035030E+03 -0.49042E-06 -0.37243E-04 5184 0.424E-02 140 F= -.68948972E+03 E0= -.68948972E+03 d E =-.106685E-01 curvature: -3.33 expect dE=-0.681E-01 dE for cont linesearch -0.241E-03 trial: gam= 0.83574 g(F)= 0.200E-01 g(S)= 0.410E-03 ort = 0.362E-02 (trialstep = 0.342E+00) search vector abs. value= 0.153E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677112611997E+03 0.14225E-02 -0.16235E+00 4224 0.237E+00 0.420E-01 DAV: 2 -0.677115735540E+03 -0.31235E-02 -0.39172E-02 5216 0.361E-01 0.194E-01 DAV: 3 -0.677115399556E+03 0.33598E-03 -0.88317E-04 5440 0.682E-02 0.110E-01 DAV: 4 -0.677115327810E+03 0.71746E-04 -0.45213E-04 4992 0.459E-02 141 F= -.68949493E+03 E0= -.68949493E+03 d E =-.520984E-02 trial-energy change: -0.005210 1 .order -0.005026 -0.008029 -0.002023 step: 0.4576(harm= 0.4576) dis= 0.00815 next Energy= -689.495087 (dE=-0.537E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114223247E+03 0.11763E-02 -0.18481E-01 4480 0.798E-01 0.147E-01 DAV: 2 -0.677114571927E+03 -0.34868E-03 -0.44188E-03 5248 0.121E-01 0.685E-02 DAV: 3 -0.677114532150E+03 0.39776E-04 -0.95634E-05 3680 0.245E-02 142 F= -.68949545E+03 E0= -.68949545E+03 d E =-.573298E-02 curvature: -1.50 expect dE=-0.199E-01 dE for cont linesearch -0.460E-04 trial: gam= 0.72129 g(F)= 0.132E-01 g(S)= 0.145E-03 ort = 0.217E-02 (trialstep = 0.365E+00) search vector abs. value= 0.962E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677113658347E+03 0.91358E-03 -0.11725E+00 4224 0.204E+00 0.366E-01 DAV: 2 -0.677115767353E+03 -0.21090E-02 -0.27341E-02 5184 0.307E-01 0.160E-01 DAV: 3 -0.677115576696E+03 0.19066E-03 -0.62906E-04 5376 0.529E-02 0.897E-02 DAV: 4 -0.677115535727E+03 0.40968E-04 -0.30381E-04 5184 0.375E-02 143 F= -.68949981E+03 E0= -.68949981E+03 d E =-.435413E-02 trial-energy change: -0.004354 1 .order -0.004202 -0.005438 -0.002966 step: 0.8036(harm= 0.8036) dis= 0.01020 next Energy= -689.501435 (dE=-0.598E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677111223658E+03 0.43530E-02 -0.16987E+00 4224 0.246E+00 0.443E-01 DAV: 2 -0.677114339938E+03 -0.31163E-02 -0.40156E-02 5184 0.372E-01 0.193E-01 DAV: 3 -0.677114061212E+03 0.27873E-03 -0.90357E-04 5376 0.646E-02 0.107E-01 DAV: 4 -0.677114003723E+03 0.57489E-04 -0.44551E-04 5248 0.449E-02 144 F= -.68950229E+03 E0= -.68950229E+03 d E =-.683977E-02 curvature: -2.60 expect dE=-0.420E-01 dE for cont linesearch -0.346E-04 trial: gam= 1.09429 g(F)= 0.159E-01 g(S)= 0.276E-03 ort = 0.113E-02 (trialstep = 0.326E+00) search vector abs. value= 0.134E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114048676E+03 0.12536E-04 -0.13414E+00 4224 0.221E+00 0.395E-01 DAV: 2 -0.677116502053E+03 -0.24534E-02 -0.31722E-02 5184 0.334E-01 0.177E-01 DAV: 3 -0.677116270568E+03 0.23148E-03 -0.73597E-04 5504 0.580E-02 0.101E-01 DAV: 4 -0.677116198342E+03 0.72226E-04 -0.39185E-04 5216 0.448E-02 145 F= -.68950654E+03 E0= -.68950654E+03 d E =-.424726E-02 trial-energy change: -0.004247 1 .order -0.003857 -0.005672 -0.002043 step: 0.5089(harm= 0.5089) dis= 0.00695 next Energy= -689.506726 (dE=-0.443E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677115153645E+03 0.11169E-02 -0.42587E-01 4288 0.124E+00 0.229E-01 DAV: 2 -0.677115925966E+03 -0.77232E-03 -0.10126E-02 5184 0.189E-01 0.102E-01 DAV: 3 -0.677115851042E+03 0.74924E-04 -0.22862E-04 4704 0.333E-02 146 F= -.68950735E+03 E0= -.68950735E+03 d E =-.505532E-02 curvature: -1.96 expect dE=-0.197E-01 dE for cont linesearch -0.467E-04 trial: gam= 0.71099 g(F)= 0.961E-02 g(S)= 0.441E-03 ort = 0.179E-02 (trialstep = 0.362E+00) search vector abs. value= 0.803E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114582020E+03 0.13439E-02 -0.97292E-01 4224 0.187E+00 0.315E-01 DAV: 2 -0.677116296101E+03 -0.17141E-02 -0.22565E-02 5184 0.282E-01 0.165E-01 DAV: 3 -0.677116129815E+03 0.16629E-03 -0.52260E-04 5472 0.501E-02 0.950E-02 DAV: 4 -0.677116088543E+03 0.41272E-04 -0.31658E-04 4832 0.392E-02 147 F= -.68951051E+03 E0= -.68951051E+03 d E =-.316176E-02 trial-energy change: -0.003162 1 .order -0.003093 -0.004101 -0.002085 step: 0.7370(harm= 0.7370) dis= 0.00661 next Energy= -689.511520 (dE=-0.417E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677112895824E+03 0.32340E-02 -0.10526E+00 4224 0.195E+00 0.327E-01 DAV: 2 -0.677114833855E+03 -0.19380E-02 -0.25181E-02 5184 0.297E-01 0.169E-01 DAV: 3 -0.677114648151E+03 0.18570E-03 -0.55931E-04 5472 0.526E-02 0.976E-02 DAV: 4 -0.677114599217E+03 0.48934E-04 -0.35502E-04 4864 0.410E-02 148 F= -.68951204E+03 E0= -.68951204E+03 d E =-.469561E-02 curvature: -2.61 expect dE=-0.480E-01 dE for cont linesearch -0.320E-04 trial: gam= 1.66782 g(F)= 0.180E-01 g(S)= 0.411E-03 ort = 0.992E-03 (trialstep = 0.143E+00) search vector abs. value= 0.245E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677114205436E+03 0.44271E-03 -0.41793E-01 4224 0.122E+00 0.199E-01 DAV: 2 -0.677115003737E+03 -0.79830E-03 -0.10211E-02 5088 0.189E-01 0.950E-02 DAV: 3 -0.677114947862E+03 0.55876E-04 -0.22761E-04 4928 0.339E-02 149 F= -.68951482E+03 E0= -.68951482E+03 d E =-.277450E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002775 1 .order -0.002714 -0.002871 -0.002558 step: 0.5730(harm= 1.3139) dis= 0.00997 next Energy= -689.525210 (dE=-0.132E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677106663778E+03 0.83400E-02 -0.37401E+00 4224 0.366E+00 0.598E-01 DAV: 2 -0.677113579638E+03 -0.69159E-02 -0.89220E-02 5120 0.561E-01 0.286E-01 DAV: 3 -0.677113077537E+03 0.50210E-03 -0.20872E-03 5440 0.985E-02 0.162E-01 DAV: 4 -0.677112958492E+03 0.11905E-03 -0.10022E-03 5184 0.672E-02 0.582E-02 DAV: 5 -0.677112956393E+03 0.20986E-05 -0.12855E-04 4000 0.342E-02 150 F= -.68952010E+03 E0= -.68952010E+03 d E =-.805255E-02 curvature: -4.81 expect dE=-0.572E-01 dE for cont linesearch -0.100E-02 ZBRENT: increasing intervall opt : 1.4325 next Energy= -689.517024 (dE=-0.498E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677069664780E+03 0.43294E-01 -0.15015E+01 4224 0.734E+00 0.120E+00 DAV: 2 -0.677098147955E+03 -0.28483E-01 -0.36345E-01 5088 0.113E+00 0.559E-01 DAV: 3 -0.677096148082E+03 0.19999E-02 -0.80729E-03 5472 0.195E-01 0.317E-01 DAV: 4 -0.677095640939E+03 0.50714E-03 -0.39902E-03 5184 0.134E-01 0.114E-01 DAV: 5 -0.677095628384E+03 0.12556E-04 -0.57956E-04 5344 0.676E-02 151 F= -.68951726E+03 E0= -.68951726E+03 d E =-.522038E-02 curvature: 14.77 expect dE= 0.130E+01 dE for cont linesearch 0.105E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8750 next Energy= -689.521175 (dE=-0.913E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677098095426E+03 -0.24545E-02 -0.63225E+00 4224 0.477E+00 0.752E-01 DAV: 2 -0.677110076666E+03 -0.11981E-01 -0.15193E-01 5088 0.731E-01 0.367E-01 DAV: 3 -0.677109162722E+03 0.91394E-03 -0.35878E-03 5440 0.129E-01 0.210E-01 DAV: 4 -0.677108925839E+03 0.23688E-03 -0.16669E-03 5184 0.864E-02 0.759E-02 DAV: 5 -0.677108911813E+03 0.14026E-04 -0.22394E-04 4608 0.427E-02 152 F= -.68952115E+03 E0= -.68952115E+03 d E =-.910969E-02 curvature: -1.52 expect dE=-0.410E-01 dE for cont linesearch -0.389E-06 trial: gam= 1.69809 g(F)= 0.267E-01 g(S)= 0.295E-03 ort =-0.250E-03 (trialstep = 0.968E-01) search vector abs. value= 0.733E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677107760284E+03 0.11656E-02 -0.64045E-01 4224 0.152E+00 0.238E-01 DAV: 2 -0.677108943784E+03 -0.11835E-02 -0.14632E-02 4992 0.226E-01 0.107E-01 DAV: 3 -0.677108838210E+03 0.10557E-03 -0.31226E-04 5248 0.383E-02 0.627E-02 DAV: 4 -0.677108807346E+03 0.30863E-04 -0.18086E-04 3968 0.313E-02 153 F= -.68952346E+03 E0= -.68952346E+03 d E =-.230780E-02 trial-energy change: -0.002308 1 .order -0.002217 -0.002573 -0.001860 step: 0.3494(harm= 0.3494) dis= 0.01023 next Energy= -689.525796 (dE=-0.464E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677098570664E+03 0.10268E-01 -0.43481E+00 4224 0.396E+00 0.632E-01 DAV: 2 -0.677106784455E+03 -0.82138E-02 -0.10010E-01 5088 0.589E-01 0.275E-01 DAV: 3 -0.677106150231E+03 0.63422E-03 -0.20270E-03 5440 0.983E-02 0.160E-01 DAV: 4 -0.677106002791E+03 0.14744E-03 -0.12248E-03 5216 0.774E-02 0.482E-02 DAV: 5 -0.677106011737E+03 -0.89466E-05 -0.18219E-04 3744 0.326E-02 154 F= -.68952694E+03 E0= -.68952694E+03 d E =-.578931E-02 curvature: -4.82 expect dE=-0.531E-01 dE for cont linesearch -0.233E-03 ZBRENT: extrapolating opt : 0.4630 next Energy= -689.527282 (dE=-0.613E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677102010921E+03 0.39919E-02 -0.87962E-01 4224 0.178E+00 0.287E-01 DAV: 2 -0.677103709143E+03 -0.16982E-02 -0.20389E-02 5088 0.265E-01 0.123E-01 DAV: 3 -0.677103585974E+03 0.12317E-03 -0.40011E-04 5248 0.441E-02 0.713E-02 DAV: 4 -0.677103561259E+03 0.24716E-04 -0.23968E-04 4704 0.343E-02 155 F= -.68952731E+03 E0= -.68952731E+03 d E =-.615559E-02 curvature: -6.98 expect dE=-0.937E-01 dE for cont linesearch -0.583E-04 trial: gam= 0.33518 g(F)= 0.126E-01 g(S)= 0.826E-03 ort =-0.247E-02 (trialstep = 0.170E+00) search vector abs. value= 0.941E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677105200315E+03 -0.16143E-02 -0.29858E-01 4224 0.102E+00 0.218E-01 DAV: 2 -0.677105787715E+03 -0.58740E-03 -0.71962E-03 5184 0.157E-01 0.875E-02 DAV: 3 -0.677105720862E+03 0.66853E-04 -0.15302E-04 4096 0.300E-02 156 F= -.68952908E+03 E0= -.68952908E+03 d E =-.177379E-02 trial-energy change: -0.001774 1 .order -0.001734 -0.002141 -0.001326 step: 0.4469(harm= 0.4469) dis= 0.00492 next Energy= -689.530123 (dE=-0.281E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677105765596E+03 0.22118E-04 -0.77949E-01 4224 0.165E+00 0.354E-01 DAV: 2 -0.677107235958E+03 -0.14704E-02 -0.18194E-02 5248 0.250E-01 0.144E-01 DAV: 3 -0.677107058876E+03 0.17708E-03 -0.42736E-04 5312 0.475E-02 0.771E-02 DAV: 4 -0.677107015182E+03 0.43694E-04 -0.21028E-04 4768 0.322E-02 157 F= -.68952975E+03 E0= -.68952975E+03 d E =-.243660E-02 curvature: -1.67 expect dE=-0.179E-01 dE for cont linesearch -0.170E-03 ZBRENT: interpolating opt : 0.3683 next Energy= -689.529868 (dE=-0.256E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677106815809E+03 0.24307E-03 -0.63183E-02 4448 0.471E-01 0.965E-02 DAV: 2 -0.677106938505E+03 -0.12270E-03 -0.15041E-03 5120 0.720E-02 0.399E-02 DAV: 3 -0.677106922050E+03 0.16455E-04 -0.27802E-05 2656 0.130E-02 158 F= -.68952983E+03 E0= -.68952983E+03 d E =-.252325E-02 curvature: -1.20 expect dE=-0.848E-02 dE for cont linesearch -0.887E-08 trial: gam= 0.51483 g(F)= 0.679E-02 g(S)= 0.302E-03 ort = 0.264E-04 (trialstep = 0.210E+00) search vector abs. value= 0.321E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677109820254E+03 -0.28817E-02 -0.14697E-01 4224 0.713E-01 0.133E-01 DAV: 2 -0.677110039407E+03 -0.21915E-03 -0.34436E-03 5152 0.108E-01 0.593E-02 DAV: 3 -0.677110004528E+03 0.34879E-04 -0.86358E-05 3456 0.217E-02 159 F= -.68953116E+03 E0= -.68953116E+03 d E =-.132435E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001324 1 .order -0.001321 -0.001490 -0.001152 step: 0.8389(harm= 0.9243) dis= 0.00562 next Energy= -689.533116 (dE=-0.328E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677115438380E+03 -0.53990E-02 -0.13031E+00 4224 0.212E+00 0.404E-01 DAV: 2 -0.677117223544E+03 -0.17852E-02 -0.29392E-02 5152 0.316E-01 0.180E-01 DAV: 3 -0.677116920717E+03 0.30283E-03 -0.89150E-04 5440 0.642E-02 0.971E-02 DAV: 4 -0.677116839780E+03 0.80937E-04 -0.29147E-04 4960 0.374E-02 160 F= -.68953271E+03 E0= -.68953271E+03 d E =-.288054E-02 curvature: -2.06 expect dE=-0.260E-01 dE for cont linesearch -0.340E-04 trial: gam= 1.88237 g(F)= 0.126E-01 g(S)= 0.629E-04 ort =-0.728E-03 (trialstep = 0.871E-01) search vector abs. value= 0.123E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677119357281E+03 -0.24366E-02 -0.99103E-02 4416 0.576E-01 0.104E-01 DAV: 2 -0.677119481932E+03 -0.12465E-03 -0.21895E-03 4992 0.849E-02 0.467E-02 DAV: 3 -0.677119459460E+03 0.22472E-04 -0.49230E-05 3424 0.172E-02 161 F= -.68953370E+03 E0= -.68953370E+03 d E =-.984388E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000984 1 .order -0.000966 -0.000982 -0.000950 step: 0.3485(harm= 2.6947) dis= 0.00435 next Energy= -689.547894 (dE=-0.152E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677125717912E+03 -0.62360E-02 -0.88769E-01 4224 0.173E+00 0.303E-01 DAV: 2 -0.677126805742E+03 -0.10878E-02 -0.19328E-02 4960 0.252E-01 0.139E-01 DAV: 3 -0.677126606217E+03 0.19952E-03 -0.49820E-04 5472 0.493E-02 0.749E-02 DAV: 4 -0.677126554995E+03 0.51222E-04 -0.23888E-04 4768 0.324E-02 162 F= -.68953588E+03 E0= -.68953588E+03 d E =-.316849E-02 curvature: -2.81 expect dE=-0.187E-01 dE for cont linesearch -0.611E-03 ZBRENT: increasing intervall opt : 0.8712 next Energy= -689.535599 (dE=-0.289E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677133855549E+03 -0.72493E-02 -0.35720E+00 4224 0.346E+00 0.606E-01 DAV: 2 -0.677138358039E+03 -0.45025E-02 -0.78491E-02 4960 0.508E-01 0.277E-01 DAV: 3 -0.677137546805E+03 0.81123E-03 -0.20123E-03 5568 0.100E-01 0.149E-01 DAV: 4 -0.677137348206E+03 0.19860E-03 -0.93595E-04 5184 0.636E-02 0.508E-02 DAV: 5 -0.677137346116E+03 0.20896E-05 -0.14161E-04 4256 0.264E-02 163 F= -.68953683E+03 E0= -.68953683E+03 d E =-.411173E-02 curvature: 1.30 expect dE= 0.193E-01 dE for cont linesearch 0.943E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6799 next Energy= -689.537111 (dE=-0.440E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677133519115E+03 0.38291E-02 -0.47759E-01 4224 0.127E+00 0.219E-01 DAV: 2 -0.677134089232E+03 -0.57012E-03 -0.10567E-02 4960 0.186E-01 0.101E-01 DAV: 3 -0.677133972326E+03 0.11691E-03 -0.26313E-04 4992 0.365E-02 0.552E-02 DAV: 4 -0.677133942507E+03 0.29819E-04 -0.13910E-04 3712 0.253E-02 164 F= -.68953703E+03 E0= -.68953703E+03 d E =-.431512E-02 curvature: -3.95 expect dE=-0.376E-01 dE for cont linesearch -0.300E-04 trial: gam= 0.55142 g(F)= 0.944E-02 g(S)= 0.770E-04 ort = 0.968E-03 (trialstep = 0.206E+00) search vector abs. value= 0.481E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677136873007E+03 -0.29007E-02 -0.21850E-01 4224 0.852E-01 0.163E-01 DAV: 2 -0.677137228642E+03 -0.35563E-03 -0.52408E-03 5024 0.133E-01 0.789E-02 DAV: 3 -0.677137173193E+03 0.55449E-04 -0.12038E-04 3808 0.263E-02 165 F= -.68953866E+03 E0= -.68953866E+03 d E =-.162673E-02 trial-energy change: -0.001627 1 .order -0.001673 -0.002066 -0.001281 step: 0.5408(harm= 0.5408) dis= 0.00456 next Energy= -689.539745 (dE=-0.272E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677139979661E+03 -0.27510E-02 -0.57424E-01 4224 0.138E+00 0.274E-01 DAV: 2 -0.677140827370E+03 -0.84771E-03 -0.13297E-02 5024 0.213E-01 0.135E-01 DAV: 3 -0.677140681982E+03 0.14539E-03 -0.37657E-04 5568 0.437E-02 0.700E-02 DAV: 4 -0.677140633773E+03 0.48210E-04 -0.16746E-04 4224 0.283E-02 166 F= -.68953950E+03 E0= -.68953950E+03 d E =-.246665E-02 curvature: -1.30 expect dE=-0.136E-01 dE for cont linesearch -0.198E-04 trial: gam= 1.21513 g(F)= 0.104E-01 g(S)= 0.758E-04 ort =-0.857E-03 (trialstep = 0.165E+00) search vector abs. value= 0.794E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677142828019E+03 -0.21460E-02 -0.21146E-01 4224 0.837E-01 0.181E-01 DAV: 2 -0.677143158127E+03 -0.33011E-03 -0.47794E-03 4992 0.125E-01 0.715E-02 DAV: 3 -0.677143116738E+03 0.41389E-04 -0.11773E-04 3872 0.247E-02 167 F= -.68954093E+03 E0= -.68954093E+03 d E =-.143451E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001435 1 .order -0.001441 -0.001557 -0.001325 step: 0.6608(harm= 1.1116) dis= 0.00759 next Energy= -689.544732 (dE=-0.524E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146097276E+03 -0.29391E-02 -0.18935E+00 4224 0.250E+00 0.539E-01 DAV: 2 -0.677148994418E+03 -0.28971E-02 -0.41925E-02 4992 0.370E-01 0.215E-01 DAV: 3 -0.677148634730E+03 0.35969E-03 -0.12104E-03 5568 0.734E-02 0.123E-01 DAV: 4 -0.677148517763E+03 0.11697E-03 -0.66316E-04 5184 0.546E-02 0.411E-02 DAV: 5 -0.677148510941E+03 0.68216E-05 -0.93002E-05 3744 0.236E-02 168 F= -.68954316E+03 E0= -.68954316E+03 d E =-.366557E-02 curvature: -3.62 expect dE=-0.324E-01 dE for cont linesearch -0.757E-04 trial: gam= 0.47049 g(F)= 0.874E-02 g(S)= 0.209E-03 ort = 0.129E-02 (trialstep = 0.264E+00) search vector abs. value= 0.277E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677149909693E+03 -0.13919E-02 -0.21530E-01 4288 0.854E-01 0.215E-01 DAV: 2 -0.677150368206E+03 -0.45851E-03 -0.55507E-03 5280 0.135E-01 0.940E-02 DAV: 3 -0.677150305622E+03 0.62584E-04 -0.14227E-04 3968 0.287E-02 169 F= -.68954494E+03 E0= -.68954494E+03 d E =-.177752E-02 trial-energy change: -0.001778 1 .order -0.001782 -0.002524 -0.001040 step: 0.4495(harm= 0.4495) dis= 0.00299 next Energy= -689.545307 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150471355E+03 -0.10315E-03 -0.10280E-01 4288 0.589E-01 0.151E-01 DAV: 2 -0.677150665968E+03 -0.19461E-03 -0.24522E-03 5376 0.903E-02 0.720E-02 DAV: 3 -0.677150634075E+03 0.31894E-04 -0.64072E-05 3232 0.196E-02 170 F= -.68954525E+03 E0= -.68954525E+03 d E =-.209155E-02 curvature: -0.65 expect dE=-0.363E-02 dE for cont linesearch -0.344E-06 trial: gam= 0.75009 g(F)= 0.534E-02 g(S)= 0.216E-03 ort =-0.121E-03 (trialstep = 0.301E+00) search vector abs. value= 0.210E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150532606E+03 0.13336E-03 -0.16011E-01 4288 0.743E-01 0.161E-01 DAV: 2 -0.677150806540E+03 -0.27393E-03 -0.37604E-03 5024 0.112E-01 0.912E-02 DAV: 3 -0.677150773888E+03 0.32652E-04 -0.76321E-05 3712 0.207E-02 171 F= -.68954662E+03 E0= -.68954662E+03 d E =-.136770E-02 trial-energy change: -0.001368 1 .order -0.001405 -0.001647 -0.001162 step: 1.0239(harm= 1.0239) dis= 0.00641 next Energy= -689.548050 (dE=-0.280E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677147621399E+03 0.31851E-02 -0.92212E-01 4224 0.178E+00 0.383E-01 DAV: 2 -0.677149199207E+03 -0.15778E-02 -0.21727E-02 5024 0.271E-01 0.217E-01 DAV: 3 -0.677149017375E+03 0.18183E-03 -0.53415E-04 5536 0.511E-02 0.129E-01 DAV: 4 -0.677148969178E+03 0.48197E-04 -0.33484E-04 4864 0.384E-02 172 F= -.68954774E+03 E0= -.68954774E+03 d E =-.249157E-02 curvature: -1.97 expect dE=-0.289E-01 dE for cont linesearch -0.739E-04 trial: gam= 2.52102 g(F)= 0.141E-01 g(S)= 0.647E-03 ort =-0.888E-03 (trialstep = 0.652E-01) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677148486164E+03 0.53121E-03 -0.46749E-02 4416 0.396E-01 0.761E-02 DAV: 2 -0.677148553210E+03 -0.67046E-04 -0.11196E-03 4992 0.609E-02 0.333E-02 DAV: 3 -0.677148545644E+03 0.75653E-05 -0.26051E-05 2784 0.123E-02 173 F= -.68954856E+03 E0= -.68954856E+03 d E =-.820040E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000820 1 .order -0.000803 -0.000813 -0.000793 step: 0.2606(harm= 2.6627) dis= 0.00450 next Energy= -689.564348 (dE=-0.166E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146298107E+03 0.22551E-02 -0.41522E-01 4224 0.118E+00 0.219E-01 DAV: 2 -0.677146871450E+03 -0.57334E-03 -0.95677E-03 5024 0.178E-01 0.102E-01 DAV: 3 -0.677146792211E+03 0.79239E-04 -0.24339E-04 4480 0.342E-02 174 F= -.68955053E+03 E0= -.68955053E+03 d E =-.279043E-02 curvature: -2.22 expect dE=-0.195E-01 dE for cont linesearch -0.111E-02 ZBRENT: increasing intervall opt : 0.6516 next Energy= -689.552408 (dE=-0.466E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677139233032E+03 0.76384E-02 -0.16563E+00 4224 0.236E+00 0.440E-01 DAV: 2 -0.677141458773E+03 -0.22257E-02 -0.37873E-02 5024 0.354E-01 0.205E-01 DAV: 3 -0.677141149389E+03 0.30938E-03 -0.10401E-03 5536 0.688E-02 0.118E-01 DAV: 4 -0.677141078224E+03 0.71164E-04 -0.43076E-04 4960 0.435E-02 175 F= -.68955224E+03 E0= -.68955224E+03 d E =-.449375E-02 curvature: -3.74 expect dE=-0.347E-01 dE for cont linesearch -0.122E-05 trial: gam= 0.35943 g(F)= 0.911E-02 g(S)= 0.163E-03 ort =-0.216E-03 (trialstep = 0.182E+00) search vector abs. value= 0.277E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140463963E+03 0.68543E-03 -0.10739E-01 4352 0.604E-01 0.190E-01 DAV: 2 -0.677140654331E+03 -0.19037E-03 -0.27068E-03 5312 0.944E-02 0.940E-02 DAV: 3 -0.677140622366E+03 0.31964E-04 -0.78712E-05 3520 0.208E-02 176 F= -.68955358E+03 E0= -.68955358E+03 d E =-.134640E-02 trial-energy change: -0.001346 1 .order -0.001325 -0.001678 -0.000973 step: 0.4341(harm= 0.4341) dis= 0.00305 next Energy= -689.554234 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138361279E+03 0.22931E-02 -0.20130E-01 4288 0.827E-01 0.263E-01 DAV: 2 -0.677138706061E+03 -0.34478E-03 -0.49879E-03 5312 0.129E-01 0.135E-01 DAV: 3 -0.677138638731E+03 0.67330E-04 -0.15011E-04 3840 0.282E-02 177 F= -.68955408E+03 E0= -.68955408E+03 d E =-.184719E-02 curvature: -0.65 expect dE=-0.425E-02 dE for cont linesearch -0.141E-04 trial: gam= 0.84434 g(F)= 0.620E-02 g(S)= 0.302E-03 ort =-0.773E-03 (trialstep = 0.233E+00) search vector abs. value= 0.249E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677139246214E+03 -0.54015E-03 -0.11470E-01 4288 0.642E-01 0.160E-01 DAV: 2 -0.677139442486E+03 -0.19627E-03 -0.26032E-03 5184 0.953E-02 0.685E-02 DAV: 3 -0.677139426541E+03 0.15945E-04 -0.76879E-05 3392 0.190E-02 178 F= -.68955525E+03 E0= -.68955525E+03 d E =-.116231E-02 trial-energy change: -0.001162 1 .order -0.001191 -0.001362 -0.001020 step: 0.9276(harm= 0.9276) dis= 0.00605 next Energy= -689.556798 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138010301E+03 0.14322E-02 -0.10351E+00 4224 0.193E+00 0.466E-01 DAV: 2 -0.677139817738E+03 -0.18074E-02 -0.23883E-02 5152 0.288E-01 0.202E-01 DAV: 3 -0.677139649150E+03 0.16859E-03 -0.76982E-04 5504 0.566E-02 0.110E-01 DAV: 4 -0.677139615117E+03 0.34033E-04 -0.40724E-04 5184 0.404E-02 179 F= -.68955654E+03 E0= -.68955654E+03 d E =-.245487E-02 curvature: -1.98 expect dE=-0.191E-01 dE for cont linesearch -0.907E-04 trial: gam= 1.19754 g(F)= 0.857E-02 g(S)= 0.111E-02 ort =-0.107E-02 (trialstep = 0.216E+00) search vector abs. value= 0.429E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677143267438E+03 -0.36183E-02 -0.14504E-01 4352 0.720E-01 0.223E-01 DAV: 2 -0.677143501721E+03 -0.23428E-03 -0.40551E-03 5216 0.119E-01 0.111E-01 DAV: 3 -0.677143458179E+03 0.43542E-04 -0.15142E-04 3712 0.290E-02 180 F= -.68955795E+03 E0= -.68955795E+03 d E =-.140901E-02 trial-energy change: -0.001409 1 .order -0.001372 -0.001815 -0.000928 step: 0.4421(harm= 0.4421) dis= 0.00384 next Energy= -689.558396 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146200683E+03 -0.26990E-02 -0.15585E-01 4288 0.746E-01 0.243E-01 DAV: 2 -0.677146433405E+03 -0.23272E-03 -0.41122E-03 5376 0.120E-01 0.121E-01 DAV: 3 -0.677146386571E+03 0.46835E-04 -0.16710E-04 3712 0.291E-02 181 F= -.68955833E+03 E0= -.68955833E+03 d E =-.179019E-02 curvature: -1.13 expect dE=-0.651E-02 dE for cont linesearch -0.113E-04 trial: gam= 0.58174 g(F)= 0.554E-02 g(S)= 0.236E-03 ort =-0.655E-03 (trialstep = 0.261E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150587810E+03 -0.41544E-02 -0.14318E-01 4288 0.706E-01 0.210E-01 DAV: 2 -0.677150703659E+03 -0.11585E-03 -0.34675E-03 5312 0.110E-01 0.102E-01 DAV: 3 -0.677150652362E+03 0.51296E-04 -0.15621E-04 3872 0.265E-02 182 F= -.68955940E+03 E0= -.68955940E+03 d E =-.107028E-02 trial-energy change: -0.001070 1 .order -0.001070 -0.001409 -0.000732 step: 0.5436(harm= 0.5436) dis= 0.00319 next Energy= -689.559795 (dE=-0.147E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677154435621E+03 -0.37320E-02 -0.16666E-01 4224 0.761E-01 0.227E-01 DAV: 2 -0.677154551402E+03 -0.11578E-03 -0.39873E-03 5312 0.119E-01 0.109E-01 DAV: 3 -0.677154489959E+03 0.61444E-04 -0.20029E-04 4288 0.298E-02 183 F= -.68955979E+03 E0= -.68955979E+03 d E =-.145670E-02 curvature: -0.98 expect dE=-0.480E-02 dE for cont linesearch -0.219E-06 trial: gam= 0.77173 g(F)= 0.474E-02 g(S)= 0.146E-03 ort =-0.659E-04 (trialstep = 0.318E+00) search vector abs. value= 0.164E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677158004496E+03 -0.34531E-02 -0.16578E-01 4224 0.781E-01 0.210E-01 DAV: 2 -0.677158171695E+03 -0.16720E-03 -0.40818E-03 5376 0.122E-01 0.910E-02 DAV: 3 -0.677158117979E+03 0.53717E-04 -0.15022E-04 3648 0.271E-02 184 F= -.68956093E+03 E0= -.68956093E+03 d E =-.114843E-02 trial-energy change: -0.001148 1 .order -0.001185 -0.001536 -0.000834 step: 0.6954(harm= 0.6954) dis= 0.00347 next Energy= -689.561467 (dE=-0.168E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677161259369E+03 -0.30877E-02 -0.23202E-01 4224 0.924E-01 0.252E-01 DAV: 2 -0.677161468802E+03 -0.20943E-03 -0.56166E-03 5376 0.143E-01 0.117E-01 DAV: 3 -0.677161393562E+03 0.75241E-04 -0.23166E-04 4576 0.325E-02 185 F= -.68956126E+03 E0= -.68956126E+03 d E =-.147665E-02 curvature: -1.18 expect dE=-0.548E-02 dE for cont linesearch -0.153E-04 trial: gam= 1.10377 g(F)= 0.462E-02 g(S)= 0.193E-04 ort =-0.461E-03 (trialstep = 0.273E+00) search vector abs. value= 0.236E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677164396043E+03 -0.29272E-02 -0.17160E-01 4224 0.776E-01 0.225E-01 DAV: 2 -0.677164614208E+03 -0.21817E-03 -0.44369E-03 5344 0.123E-01 0.118E-01 DAV: 3 -0.677164559415E+03 0.54793E-04 -0.14252E-04 3680 0.272E-02 186 F= -.68956201E+03 E0= -.68956201E+03 d E =-.742931E-03 trial-energy change: -0.000743 1 .order -0.000800 -0.001129 -0.000471 step: 0.4692(harm= 0.4692) dis= 0.00280 next Energy= -689.562232 (dE=-0.969E-03) reached required accuracy - stopping structural energy minimisation