N E dE d eps ncg rms rms(c) DAV: 1 0.480559350211E+04 0.48056E+04 -0.33252E+05 4224 0.185E+03 DAV: 2 -0.314591190522E+03 -0.51202E+04 -0.49937E+04 5184 0.392E+02 DAV: 3 -0.741739075458E+03 -0.42715E+03 -0.42536E+03 5504 0.119E+02 DAV: 4 -0.751388864608E+03 -0.96498E+01 -0.96230E+01 5760 0.174E+01 DAV: 5 -0.751926585881E+03 -0.53772E+00 -0.53755E+00 6880 0.276E+00 0.133E+02 DAV: 6 -0.674202347284E+03 0.77724E+02 -0.32497E+02 5056 0.292E+01 0.768E+01 DAV: 7 -0.674222086891E+03 -0.19740E-01 -0.21551E+01 5280 0.770E+00 0.124E+01 DAV: 8 -0.674052764468E+03 0.16932E+00 -0.12433E+00 5696 0.220E+00 0.403E+00 DAV: 9 -0.674047691080E+03 0.50734E-02 -0.23880E-01 5216 0.111E+00 0.104E+00 DAV: 10 -0.674055024843E+03 -0.73338E-02 -0.57345E-02 5856 0.569E-01 0.534E-01 DAV: 11 -0.674057676697E+03 -0.26519E-02 -0.11861E-02 5024 0.252E-01 0.255E-01 DAV: 12 -0.674057943361E+03 -0.26666E-03 -0.41591E-03 4800 0.157E-01 1 F= -.68620146E+03 E0= -.68620146E+03 d E =-.686201E+03 N E dE d eps ncg rms rms(c) DAV: 1 -0.672359512623E+03 0.16982E+01 -0.46770E+02 4704 0.414E+01 0.150E+01 DAV: 2 -0.672936836864E+03 -0.57732E+00 -0.14804E+01 5344 0.713E+00 0.983E+00 DAV: 3 -0.672662782705E+03 0.27405E+00 -0.12078E+00 5184 0.217E+00 0.573E+00 DAV: 4 -0.672599491290E+03 0.63291E-01 -0.23825E-01 5344 0.107E+00 0.175E+00 DAV: 5 -0.672594879443E+03 0.46118E-02 -0.53498E-02 5568 0.540E-01 0.425E-01 DAV: 6 -0.672594122040E+03 0.75740E-03 -0.15715E-02 5152 0.235E-01 0.249E-01 DAV: 7 -0.672593513397E+03 0.60864E-03 -0.20370E-03 4480 0.942E-02 2 F= -.68463722E+03 E0= -.68463722E+03 d E =0.156424E+01 N E dE d eps ncg rms rms(c) DAV: 1 -0.674715505304E+03 -0.21214E+01 -0.19294E+02 4224 0.267E+01 0.122E+01 DAV: 2 -0.674842709430E+03 -0.12720E+00 -0.61916E+00 5376 0.469E+00 0.507E+00 DAV: 3 -0.674743359219E+03 0.99350E-01 -0.52407E-01 5120 0.151E+00 0.208E+00 DAV: 4 -0.674728246409E+03 0.15113E-01 -0.10720E-01 5344 0.654E-01 0.553E-01 DAV: 5 -0.674727392614E+03 0.85379E-03 -0.99669E-03 5248 0.223E-01 3 F= -.68683463E+03 E0= -.68683463E+03 d E =-.633169E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675366396836E+03 -0.63815E+00 -0.11971E+02 4288 0.210E+01 0.771E+00 DAV: 2 -0.675330908248E+03 0.35489E-01 -0.31967E+00 5280 0.335E+00 0.415E+00 DAV: 3 -0.675254142270E+03 0.76766E-01 -0.26168E-01 5216 0.103E+00 0.242E+00 DAV: 4 -0.675242074816E+03 0.12067E-01 -0.59968E-02 5440 0.525E-01 0.777E-01 DAV: 5 -0.675241625814E+03 0.44900E-03 -0.87860E-03 5344 0.212E-01 4 F= -.68723069E+03 E0= -.68723069E+03 d E =-.396057E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675276501685E+03 -0.34427E-01 -0.79867E+00 4480 0.542E+00 0.213E+00 DAV: 2 -0.675271086202E+03 0.54155E-02 -0.21225E-01 5216 0.869E-01 0.957E-01 DAV: 3 -0.675266134068E+03 0.49521E-02 -0.18823E-02 5248 0.280E-01 0.463E-01 DAV: 4 -0.675265535949E+03 0.59812E-03 -0.40199E-03 5376 0.131E-01 5 F= -.68728506E+03 E0= -.68728506E+03 d E =-.450435E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675606346301E+03 -0.34021E+00 -0.98484E+01 4224 0.190E+01 0.583E+00 DAV: 2 -0.675671910882E+03 -0.65565E-01 -0.25278E+00 5184 0.296E+00 0.319E+00 DAV: 3 -0.675626787932E+03 0.45123E-01 -0.11211E-01 5312 0.731E-01 0.150E+00 DAV: 4 -0.675618557164E+03 0.82308E-02 -0.45787E-02 5280 0.422E-01 0.403E-01 DAV: 5 -0.675618122953E+03 0.43421E-03 -0.74147E-03 5952 0.199E-01 6 F= -.68756948E+03 E0= -.68756948E+03 d E =-.284421E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675625271053E+03 -0.67139E-02 -0.41080E+00 4480 0.389E+00 0.112E+00 DAV: 2 -0.675626800816E+03 -0.15298E-02 -0.10791E-01 5184 0.609E-01 0.708E-01 DAV: 3 -0.675625003831E+03 0.17970E-02 -0.38573E-03 5152 0.137E-01 0.421E-01 DAV: 4 -0.675624454406E+03 0.54943E-03 -0.26564E-03 4352 0.104E-01 7 F= -.68758978E+03 E0= -.68758978E+03 d E =-.304718E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675714620619E+03 -0.89617E-01 -0.24596E+01 4224 0.949E+00 0.363E+00 DAV: 2 -0.675750768059E+03 -0.36147E-01 -0.75377E-01 5376 0.160E+00 0.199E+00 DAV: 3 -0.675737846072E+03 0.12922E-01 -0.31276E-02 5248 0.390E-01 0.906E-01 DAV: 4 -0.675736117380E+03 0.17287E-02 -0.12550E-02 5280 0.227E-01 0.225E-01 DAV: 5 -0.675735905097E+03 0.21228E-03 -0.20298E-03 3872 0.110E-01 8 F= -.68769331E+03 E0= -.68769331E+03 d E =-.103533E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675737291107E+03 -0.11737E-02 -0.50955E-01 4608 0.136E+00 0.519E-01 DAV: 2 -0.675737915653E+03 -0.62455E-03 -0.15939E-02 5376 0.234E-01 0.310E-01 DAV: 3 -0.675737642658E+03 0.27299E-03 -0.59439E-04 3264 0.567E-02 9 F= -.68769624E+03 E0= -.68769624E+03 d E =-.106462E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675885655220E+03 -0.14774E+00 -0.99649E+00 4224 0.585E+00 0.141E+00 DAV: 2 -0.675889198242E+03 -0.35430E-02 -0.24866E-01 5152 0.895E-01 0.527E-01 DAV: 3 -0.675885579733E+03 0.36185E-02 -0.98397E-03 5184 0.210E-01 0.261E-01 DAV: 4 -0.675884934868E+03 0.64486E-03 -0.28934E-03 4768 0.112E-01 10 F= -.68782345E+03 E0= -.68782345E+03 d E =-.127208E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676144213942E+03 -0.25863E+00 -0.89517E+01 4224 0.175E+01 0.417E+00 DAV: 2 -0.676181676628E+03 -0.37463E-01 -0.21947E+00 5152 0.264E+00 0.160E+00 DAV: 3 -0.676148663532E+03 0.33013E-01 -0.93861E-02 5376 0.636E-01 0.777E-01 DAV: 4 -0.676143365845E+03 0.52977E-02 -0.25006E-02 5376 0.321E-01 0.351E-01 DAV: 5 -0.676143059452E+03 0.30639E-03 -0.39941E-03 4992 0.147E-01 11 F= -.68801889E+03 E0= -.68801889E+03 d E =-.322647E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676270248176E+03 -0.12688E+00 -0.10021E+01 4224 0.568E+00 0.167E+00 DAV: 2 -0.676279972955E+03 -0.97248E-02 -0.25159E-01 5184 0.887E-01 0.741E-01 DAV: 3 -0.676276003227E+03 0.39697E-02 -0.10490E-02 5248 0.216E-01 0.400E-01 DAV: 4 -0.676275124045E+03 0.87918E-03 -0.34998E-03 5184 0.127E-01 12 F= -.68813054E+03 E0= -.68813054E+03 d E =-.111652E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676343975306E+03 -0.67972E-01 -0.14858E+01 4224 0.693E+00 0.203E+00 DAV: 2 -0.676358569835E+03 -0.14595E-01 -0.37711E-01 5248 0.109E+00 0.916E-01 DAV: 3 -0.676352605253E+03 0.59646E-02 -0.15759E-02 5216 0.266E-01 0.488E-01 DAV: 4 -0.676351216696E+03 0.13886E-02 -0.51004E-03 5184 0.159E-01 0.159E-01 DAV: 5 -0.676351138942E+03 0.77754E-04 -0.77365E-04 3424 0.694E-02 13 F= -.68818144E+03 E0= -.68818144E+03 d E =-.162552E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676383543096E+03 -0.32326E-01 -0.33008E+00 4288 0.335E+00 0.666E-01 DAV: 2 -0.676387624968E+03 -0.40819E-02 -0.78261E-02 5376 0.522E-01 0.372E-01 DAV: 3 -0.676386602713E+03 0.10223E-02 -0.30793E-03 4832 0.122E-01 0.204E-01 DAV: 4 -0.676386276122E+03 0.32659E-03 -0.95315E-04 3392 0.705E-02 14 F= -.68822393E+03 E0= -.68822393E+03 d E =-.424892E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676394545114E+03 -0.79424E-02 -0.25684E+01 4224 0.934E+00 0.186E+00 DAV: 2 -0.676425058270E+03 -0.30513E-01 -0.60601E-01 5344 0.146E+00 0.106E+00 DAV: 3 -0.676417164800E+03 0.78935E-02 -0.24286E-02 5216 0.343E-01 0.580E-01 DAV: 4 -0.676414534734E+03 0.26301E-02 -0.85708E-03 5184 0.200E-01 0.191E-01 DAV: 5 -0.676414259687E+03 0.27505E-03 -0.11231E-03 3648 0.106E-01 15 F= -.68827223E+03 E0= -.68827223E+03 d E =-.907912E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676436413556E+03 -0.21879E-01 -0.23523E+00 4416 0.288E+00 0.763E-01 DAV: 2 -0.676437660553E+03 -0.12470E-02 -0.55316E-02 5248 0.433E-01 0.301E-01 DAV: 3 -0.676436596054E+03 0.10645E-02 -0.26591E-03 4608 0.113E-01 0.157E-01 DAV: 4 -0.676436364384E+03 0.23167E-03 -0.71393E-04 2848 0.622E-02 16 F= -.68830703E+03 E0= -.68830703E+03 d E =-.347947E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676455217553E+03 -0.18621E-01 -0.21138E+01 4224 0.864E+00 0.229E+00 DAV: 2 -0.676463787025E+03 -0.85695E-02 -0.49660E-01 5280 0.131E+00 0.918E-01 DAV: 3 -0.676454098554E+03 0.96885E-02 -0.27656E-02 5184 0.360E-01 0.490E-01 DAV: 4 -0.676451836296E+03 0.22623E-02 -0.70915E-03 5216 0.194E-01 0.190E-01 DAV: 5 -0.676451674676E+03 0.16162E-03 -0.11458E-03 3648 0.825E-02 17 F= -.68836039E+03 E0= -.68836039E+03 d E =-.881559E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676445714245E+03 0.61221E-02 -0.80852E-01 4608 0.169E+00 0.459E-01 DAV: 2 -0.676446192980E+03 -0.47874E-03 -0.18980E-02 5248 0.253E-01 0.179E-01 DAV: 3 -0.676445808393E+03 0.38459E-03 -0.79629E-04 3168 0.653E-02 18 F= -.68836195E+03 E0= -.68836195E+03 d E =-.897161E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676464809673E+03 -0.18617E-01 -0.22405E+00 4352 0.280E+00 0.731E-01 DAV: 2 -0.676466095386E+03 -0.12857E-02 -0.58078E-02 5344 0.448E-01 0.358E-01 DAV: 3 -0.676465105967E+03 0.98942E-03 -0.29127E-03 4928 0.115E-01 19 F= -.68839355E+03 E0= -.68839355E+03 d E =-.316003E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676464753095E+03 0.13423E-02 -0.75810E+00 4224 0.515E+00 0.137E+00 DAV: 2 -0.676468370108E+03 -0.36170E-02 -0.19575E-01 5344 0.828E-01 0.672E-01 DAV: 3 -0.676464965590E+03 0.34045E-02 -0.10356E-02 5184 0.217E-01 0.332E-01 DAV: 4 -0.676464254948E+03 0.71064E-03 -0.31095E-03 5056 0.123E-01 20 F= -.68841535E+03 E0= -.68841535E+03 d E =-.534016E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676480074910E+03 -0.15109E-01 -0.31509E+00 4288 0.345E+00 0.106E+00 DAV: 2 -0.676481968589E+03 -0.18937E-02 -0.84504E-02 5216 0.547E-01 0.338E-01 DAV: 3 -0.676480872070E+03 0.10965E-02 -0.37576E-03 5056 0.128E-01 0.174E-01 DAV: 4 -0.676480638240E+03 0.23383E-03 -0.11866E-03 3296 0.768E-02 21 F= -.68844988E+03 E0= -.68844988E+03 d E =-.345242E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676471740814E+03 0.91313E-02 -0.10675E+01 4224 0.636E+00 0.196E+00 DAV: 2 -0.676477580708E+03 -0.58399E-02 -0.28547E-01 5216 0.100E+00 0.625E-01 DAV: 3 -0.676473762623E+03 0.38181E-02 -0.13006E-02 5184 0.238E-01 0.320E-01 DAV: 4 -0.676472953597E+03 0.80903E-03 -0.45224E-03 5184 0.144E-01 22 F= -.68847574E+03 E0= -.68847574E+03 d E =-.603845E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676489631147E+03 -0.15869E-01 -0.58948E+00 4224 0.469E+00 0.108E+00 DAV: 2 -0.676494715059E+03 -0.50839E-02 -0.14685E-01 5312 0.734E-01 0.569E-01 DAV: 3 -0.676492348405E+03 0.23667E-02 -0.58905E-03 5280 0.171E-01 0.313E-01 DAV: 4 -0.676491630997E+03 0.71741E-03 -0.30722E-03 4544 0.123E-01 23 F= -.68851421E+03 E0= -.68851421E+03 d E =-.384760E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676483933455E+03 0.84150E-02 -0.39963E+00 4288 0.386E+00 0.902E-01 DAV: 2 -0.676487390531E+03 -0.34571E-02 -0.99470E-02 5344 0.603E-01 0.477E-01 DAV: 3 -0.676485744808E+03 0.16457E-02 -0.40001E-03 5088 0.142E-01 0.256E-01 DAV: 4 -0.676485253478E+03 0.49133E-03 -0.19688E-03 4224 0.990E-02 24 F= -.68852417E+03 E0= -.68852417E+03 d E =-.484370E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676506298406E+03 -0.20554E-01 -0.50264E+00 4224 0.417E+00 0.833E-01 DAV: 2 -0.676514331086E+03 -0.80327E-02 -0.10917E-01 5312 0.621E-01 0.427E-01 DAV: 3 -0.676512850966E+03 0.14801E-02 -0.32360E-03 5280 0.133E-01 0.230E-01 DAV: 4 -0.676512472285E+03 0.37868E-03 -0.20705E-03 4672 0.943E-02 25 F= -.68855280E+03 E0= -.68855280E+03 d E =-.286291E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676516071346E+03 -0.32204E-02 -0.39137E+00 4224 0.368E+00 0.735E-01 DAV: 2 -0.676522330745E+03 -0.62594E-02 -0.85326E-02 5344 0.549E-01 0.378E-01 DAV: 3 -0.676521153617E+03 0.11771E-02 -0.24457E-03 4864 0.118E-01 0.201E-01 DAV: 4 -0.676520847219E+03 0.30640E-03 -0.16460E-03 4288 0.863E-02 26 F= -.68856242E+03 E0= -.68856242E+03 d E =-.382457E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676549997497E+03 -0.28844E-01 -0.31269E+00 4224 0.334E+00 0.558E-01 DAV: 2 -0.676554141511E+03 -0.41440E-02 -0.64049E-02 5216 0.478E-01 0.293E-01 DAV: 3 -0.676553336272E+03 0.80524E-03 -0.18863E-03 4128 0.104E-01 27 F= -.68859067E+03 E0= -.68859067E+03 d E =-.282501E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676569275597E+03 -0.15134E-01 -0.27835E+01 4224 0.998E+00 0.167E+00 DAV: 2 -0.676604437177E+03 -0.35162E-01 -0.55212E-01 5248 0.141E+00 0.886E-01 DAV: 3 -0.676597331950E+03 0.71052E-02 -0.18321E-02 5408 0.309E-01 0.478E-01 DAV: 4 -0.676595393744E+03 0.19382E-02 -0.98424E-03 5184 0.215E-01 0.148E-01 DAV: 5 -0.676595251864E+03 0.14188E-03 -0.12339E-03 3904 0.948E-02 28 F= -.68861978E+03 E0= -.68861978E+03 d E =-.573615E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676604700064E+03 -0.93063E-02 -0.68871E+00 4224 0.481E+00 0.873E-01 DAV: 2 -0.676615958935E+03 -0.11259E-01 -0.14388E-01 5184 0.687E-01 0.427E-01 DAV: 3 -0.676614352642E+03 0.16063E-02 -0.27969E-03 5216 0.122E-01 0.237E-01 DAV: 4 -0.676613933518E+03 0.41912E-03 -0.30629E-03 4800 0.114E-01 29 F= -.68863682E+03 E0= -.68863682E+03 d E =-.170378E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676615872159E+03 -0.15195E-02 -0.12098E+00 4416 0.201E+00 0.375E-01 DAV: 2 -0.676617858619E+03 -0.19865E-02 -0.26173E-02 5184 0.293E-01 0.188E-01 DAV: 3 -0.676617572172E+03 0.28645E-03 -0.49462E-04 3040 0.545E-02 30 F= -.68863975E+03 E0= -.68863975E+03 d E =-.199724E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676611596725E+03 0.62619E-02 -0.47044E+00 4224 0.398E+00 0.719E-01 DAV: 2 -0.676618685662E+03 -0.70889E-02 -0.94649E-02 5184 0.562E-01 0.358E-01 DAV: 3 -0.676617621633E+03 0.10640E-02 -0.21275E-03 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DAV: 2 -0.676748977216E+03 -0.19422E-03 -0.39810E-03 4896 0.120E-01 46 F= -.68876160E+03 E0= -.68876160E+03 d E =-.137132E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676756564581E+03 -0.77816E-02 -0.10213E+00 4224 0.195E+00 0.347E-01 DAV: 2 -0.676758045048E+03 -0.14805E-02 -0.22310E-02 5088 0.281E-01 0.149E-01 DAV: 3 -0.676757763462E+03 0.28159E-03 -0.64386E-04 3200 0.611E-02 47 F= -.68877104E+03 E0= -.68877104E+03 d E =-.943461E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676762827314E+03 -0.47823E-02 -0.90900E+00 4224 0.580E+00 0.107E+00 DAV: 2 -0.676773685415E+03 -0.10858E-01 -0.18922E-01 5088 0.823E-01 0.492E-01 DAV: 3 -0.676770723720E+03 0.29617E-02 -0.70138E-03 5280 0.187E-01 0.278E-01 DAV: 4 -0.676769680343E+03 0.10434E-02 -0.33933E-03 4896 0.134E-01 0.860E-02 DAV: 5 -0.676769618771E+03 0.61572E-04 -0.47369E-04 3168 0.592E-02 48 F= -.68878482E+03 E0= -.68878482E+03 d E =-.232152E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676771492887E+03 -0.18125E-02 -0.22375E+00 4352 0.277E+00 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DAV: 1 -0.676891358219E+03 -0.23223E-02 -0.10226E+00 4352 0.190E+00 0.489E-01 DAV: 2 -0.676892918566E+03 -0.15603E-02 -0.24608E-02 5344 0.293E-01 0.236E-01 DAV: 3 -0.676892677130E+03 0.24144E-03 -0.76097E-04 3296 0.642E-02 77 F= -.68898877E+03 E0= -.68898877E+03 d E =-.779791E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676895651706E+03 -0.27331E-02 -0.14974E-01 4608 0.728E-01 0.127E-01 DAV: 2 -0.676895870865E+03 -0.21916E-03 -0.29287E-03 4576 0.102E-01 78 F= -.68899171E+03 E0= -.68899171E+03 d E =-.293273E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676901991312E+03 -0.63396E-02 -0.13809E+00 4224 0.221E+00 0.370E-01 DAV: 2 -0.676904234201E+03 -0.22429E-02 -0.29037E-02 5152 0.315E-01 0.174E-01 DAV: 3 -0.676903978491E+03 0.25571E-03 -0.58101E-04 3488 0.570E-02 79 F= -.68899903E+03 E0= -.68899903E+03 d E =-.102604E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676904904962E+03 -0.67076E-03 -0.54855E+00 4224 0.441E+00 0.724E-01 DAV: 2 -0.676913838093E+03 -0.89331E-02 -0.11450E-01 5056 0.626E-01 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DAV: 3 -0.676925575223E+03 0.21318E-03 -0.51209E-04 3264 0.562E-02 102 F= -.68913259E+03 E0= -.68913259E+03 d E =-.927682E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676922468493E+03 0.33199E-02 -0.16894E+00 4352 0.247E+00 0.769E-01 DAV: 2 -0.676925685892E+03 -0.32174E-02 -0.42489E-02 5344 0.381E-01 0.422E-01 DAV: 3 -0.676925116609E+03 0.56928E-03 -0.14702E-03 3616 0.950E-02 103 F= -.68913812E+03 E0= -.68913812E+03 d E =-.148123E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676929814195E+03 -0.41283E-02 -0.42911E-01 4544 0.126E+00 0.443E-01 DAV: 2 -0.676930391162E+03 -0.57697E-03 -0.10461E-02 5376 0.193E-01 0.214E-01 DAV: 3 -0.676930224631E+03 0.16653E-03 -0.44859E-04 3232 0.483E-02 104 F= -.68914345E+03 E0= -.68914345E+03 d E =-.532999E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676931637877E+03 -0.12467E-02 -0.17329E+00 4352 0.254E+00 0.861E-01 DAV: 2 -0.676934059227E+03 -0.24214E-02 -0.42910E-02 5376 0.392E-01 0.417E-01 DAV: 3 -0.676933351207E+03 0.70802E-03 -0.21378E-03 4704 0.996E-02 105 F= -.68914702E+03 E0= -.68914702E+03 d E =-.889396E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676940382741E+03 -0.63235E-02 -0.31736E-01 4608 0.109E+00 0.263E-01 DAV: 2 -0.676940574974E+03 -0.19223E-03 -0.69884E-03 5376 0.167E-01 106 F= -.68915249E+03 E0= -.68915249E+03 d E =-.547948E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676952701780E+03 -0.12319E-01 -0.28915E+00 4288 0.328E+00 0.783E-01 DAV: 2 -0.676955089785E+03 -0.23880E-02 -0.64511E-02 5376 0.493E-01 0.383E-01 DAV: 3 -0.676954035245E+03 0.10545E-02 -0.37629E-03 5152 0.131E-01 0.207E-01 DAV: 4 -0.676953728150E+03 0.30709E-03 -0.10428E-03 3264 0.740E-02 107 F= -.68916039E+03 E0= -.68916039E+03 d E =-.133774E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676958208978E+03 -0.41737E-02 -0.65660E-01 4416 0.156E+00 0.502E-01 DAV: 2 -0.676959557243E+03 -0.13483E-02 -0.17896E-02 5376 0.249E-01 0.290E-01 DAV: 3 -0.676959348565E+03 0.20868E-03 -0.49217E-04 3264 0.531E-02 108 F= -.68916741E+03 E0= -.68916741E+03 d E =-.701639E-02 N E dE d eps 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DAV: 1 -0.676997687156E+03 0.10614E-01 -0.12942E+01 4224 0.688E+00 0.119E+00 DAV: 2 -0.677018344644E+03 -0.20657E-01 -0.26356E-01 5184 0.959E-01 0.590E-01 DAV: 3 -0.677015840023E+03 0.25046E-02 -0.60248E-03 5280 0.187E-01 0.335E-01 DAV: 4 -0.677015339601E+03 0.50042E-03 -0.52932E-03 5184 0.152E-01 128 F= -.68930058E+03 E0= -.68930058E+03 d E =-.322813E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677024464587E+03 -0.86246E-02 -0.19793E+00 4288 0.267E+00 0.572E-01 DAV: 2 -0.677028065445E+03 -0.36009E-02 -0.45907E-02 5216 0.397E-01 0.276E-01 DAV: 3 -0.677027548286E+03 0.51716E-03 -0.10263E-03 3488 0.898E-02 129 F= -.68931519E+03 E0= -.68931519E+03 d E =-.146149E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677006929967E+03 0.21135E-01 -0.17517E+01 4224 0.795E+00 0.171E+00 DAV: 2 -0.677036402482E+03 -0.29473E-01 -0.38325E-01 5248 0.116E+00 0.822E-01 DAV: 3 -0.677032086913E+03 0.43156E-02 -0.92999E-03 5376 0.242E-01 0.460E-01 DAV: 4 -0.677030914332E+03 0.11726E-02 -0.69636E-03 5216 0.193E-01 0.117E-01 DAV: 5 -0.677030813635E+03 0.10070E-03 -0.13661E-03 3552 0.984E-02 130 F= -.68932561E+03 E0= -.68932561E+03 d E =-.250308E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677033040665E+03 -0.21263E-02 -0.12065E+00 4288 0.209E+00 0.444E-01 DAV: 2 -0.677035005931E+03 -0.19653E-02 -0.26352E-02 5184 0.305E-01 0.216E-01 DAV: 3 -0.677034697951E+03 0.30798E-03 -0.59584E-04 3072 0.625E-02 131 F= -.68932763E+03 E0= -.68932763E+03 d E =-.270534E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677043010452E+03 -0.80045E-02 -0.32694E+00 4224 0.340E+00 0.620E-01 DAV: 2 -0.677048404869E+03 -0.53944E-02 -0.70172E-02 5152 0.490E-01 0.341E-01 DAV: 3 -0.677047640788E+03 0.76408E-03 -0.16670E-03 3680 0.106E-01 132 F= -.68934129E+03 E0= -.68934129E+03 d E =-.136580E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677019028911E+03 0.29376E-01 -0.28871E+01 4224 0.101E+01 0.189E+00 DAV: 2 -0.677064231493E+03 -0.45203E-01 -0.59894E-01 5184 0.143E+00 0.105E+00 DAV: 3 -0.677058124915E+03 0.61066E-02 -0.15876E-02 5376 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-0.18185E-02 -0.29970E+00 4224 0.321E+00 0.705E-01 DAV: 2 -0.677150831711E+03 -0.45258E-02 -0.63070E-02 5216 0.455E-01 0.340E-01 DAV: 3 -0.677150103941E+03 0.72777E-03 -0.20470E-03 4448 0.106E-01 141 F= -.68946329E+03 E0= -.68946329E+03 d E =-.165881E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677140156542E+03 0.10675E-01 -0.36126E+00 4224 0.352E+00 0.802E-01 DAV: 2 -0.677145208616E+03 -0.50521E-02 -0.72823E-02 5216 0.491E-01 0.391E-01 DAV: 3 -0.677144317346E+03 0.89127E-03 -0.26241E-03 4800 0.118E-01 142 F= -.68946920E+03 E0= -.68946920E+03 d E =-.224936E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677149128106E+03 -0.39195E-02 -0.36741E+00 4224 0.359E+00 0.762E-01 DAV: 2 -0.677154305671E+03 -0.51776E-02 -0.74405E-02 5216 0.508E-01 0.362E-01 DAV: 3 -0.677153536322E+03 0.76935E-03 -0.21091E-03 4192 0.110E-01 143 F= -.68948674E+03 E0= -.68948674E+03 d E =-.175420E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677120611196E+03 0.33694E-01 -0.21628E+01 4224 0.873E+00 0.184E+00 DAV: 2 -0.677151548163E+03 -0.30937E-01 -0.44909E-01 5216 0.124E+00 0.896E-01 DAV: 3 -0.677146820766E+03 0.47274E-02 -0.12837E-02 5312 0.265E-01 0.487E-01 DAV: 4 -0.677145864470E+03 0.95630E-03 -0.72933E-03 5280 0.186E-01 144 F= -.68949843E+03 E0= -.68949843E+03 d E =-.292291E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677150748241E+03 -0.39275E-02 -0.21727E+00 4256 0.277E+00 0.539E-01 DAV: 2 -0.677153746050E+03 -0.29978E-02 -0.43488E-02 5184 0.388E-01 0.265E-01 DAV: 3 -0.677153204203E+03 0.54185E-03 -0.11039E-03 3488 0.800E-02 145 F= -.68949976E+03 E0= -.68949976E+03 d E =-.305629E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677160974616E+03 -0.72286E-02 -0.29124E+00 4224 0.317E+00 0.590E-01 DAV: 2 -0.677166096019E+03 -0.51214E-02 -0.63105E-02 5184 0.458E-01 0.341E-01 DAV: 3 -0.677165493785E+03 0.60223E-03 -0.13732E-03 4160 0.911E-02 146 F= -.68951556E+03 E0= -.68951556E+03 d E =-.157946E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677159156937E+03 0.69391E-02 -0.60438E+00 4224 0.455E+00 0.898E-01 DAV: 2 -0.677168996033E+03 -0.98391E-02 -0.12528E-01 5184 0.647E-01 0.525E-01 DAV: 3 -0.677167899025E+03 0.10970E-02 -0.30635E-03 5120 0.131E-01 0.288E-01 DAV: 4 -0.677167729212E+03 0.16981E-03 -0.18925E-03 4096 0.976E-02 147 F= -.68952262E+03 E0= -.68952262E+03 d E =-.228567E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677168505258E+03 -0.60623E-03 -0.23071E-01 4544 0.894E-01 0.170E-01 DAV: 2 -0.677168855663E+03 -0.35041E-03 -0.46258E-03 4832 0.126E-01 148 F= -.68952283E+03 E0= -.68952283E+03 d E =-.230662E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677172977468E+03 -0.44722E-02 -0.11377E+00 4224 0.194E+00 0.442E-01 DAV: 2 -0.677174992203E+03 -0.20147E-02 -0.25911E-02 5312 0.288E-01 0.192E-01 DAV: 3 -0.677174735284E+03 0.25692E-03 -0.64659E-04 3328 0.621E-02 149 F= -.68953229E+03 E0= -.68953229E+03 d E =-.946423E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677170097513E+03 0.48947E-02 -0.33497E+00 4224 0.333E+00 0.773E-01 DAV: 2 -0.677175504684E+03 -0.54072E-02 -0.72428E-02 5312 0.484E-01 0.341E-01 DAV: 3 -0.677174725724E+03 0.77896E-03 -0.22232E-03 5056 0.108E-01 150 F= -.68953837E+03 E0= -.68953837E+03 d E =-.155414E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677177965472E+03 -0.24608E-02 -0.17670E+00 4224 0.241E+00 0.540E-01 DAV: 2 -0.677180532462E+03 -0.25670E-02 -0.36309E-02 5248 0.344E-01 0.247E-01 DAV: 3 -0.677180241364E+03 0.29110E-03 -0.11938E-03 3520 0.782E-02 151 F= -.68954889E+03 E0= -.68954889E+03 d E =-.105199E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677170252233E+03 0.10280E-01 -0.55926E+00 4224 0.429E+00 0.943E-01 DAV: 2 -0.677178590857E+03 -0.83386E-02 -0.11626E-01 5248 0.612E-01 0.428E-01 DAV: 3 -0.677177600929E+03 0.98993E-03 -0.38523E-03 5248 0.135E-01 152 F= -.68955498E+03 E0= -.68955498E+03 d E =-.166149E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677181363101E+03 -0.27722E-02 -0.25748E+00 4224 0.290E+00 0.660E-01 DAV: 2 -0.677185566619E+03 -0.42035E-02 -0.53238E-02 5216 0.410E-01 0.301E-01 DAV: 3 -0.677185050544E+03 0.51608E-03 -0.13462E-03 3808 0.866E-02 153 F= -.68956424E+03 E0= -.68956424E+03 d E =-.925526E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677181500440E+03 0.40662E-02 -0.26287E+00 4224 0.293E+00 0.655E-01 DAV: 2 -0.677185909890E+03 -0.44095E-02 -0.54471E-02 5216 0.411E-01 0.308E-01 DAV: 3 -0.677185384775E+03 0.52512E-03 -0.11856E-03 3776 0.814E-02 154 F= -.68956634E+03 E0= -.68956634E+03 d E =-.113567E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677188870813E+03 -0.29609E-02 -0.29193E+00 4224 0.309E+00 0.774E-01 DAV: 2 -0.677194057617E+03 -0.51868E-02 -0.64987E-02 5280 0.454E-01 0.362E-01 DAV: 3 -0.677193399800E+03 0.65782E-03 -0.16790E-03 4480 0.994E-02 155 F= -.68957613E+03 E0= -.68957613E+03 d E =-.979075E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677192445837E+03 0.16118E-02 -0.79412E-01 4288 0.161E+00 0.416E-01 DAV: 2 -0.677193704224E+03 -0.12584E-02 -0.16918E-02 5312 0.235E-01 0.205E-01 DAV: 3 -0.677193505257E+03 0.19897E-03 -0.49121E-04 3232 0.573E-02 156 F= -.68957716E+03 E0= -.68957716E+03 d E =-.108183E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677195625446E+03 -0.19212E-02 -0.18548E+00 4288 0.244E+00 0.604E-01 DAV: 2 -0.677198763300E+03 -0.31379E-02 -0.40957E-02 5280 0.352E-01 0.214E-01 DAV: 3 -0.677198421414E+03 0.34189E-03 -0.11706E-03 3584 0.740E-02 157 F= -.68958605E+03 E0= -.68958605E+03 d E =-.889007E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677196480022E+03 0.22833E-02 -0.66723E-01 4288 0.146E+00 0.378E-01 DAV: 2 -0.677197483583E+03 -0.10036E-02 -0.13811E-02 5280 0.207E-01 0.143E-01 DAV: 3 -0.677197357543E+03 0.12604E-03 -0.47757E-04 3168 0.476E-02 158 F= -.68958738E+03 E0= -.68958738E+03 d E =-.102186E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677199584658E+03 -0.21011E-02 -0.24271E+00 4224 0.281E+00 0.658E-01 DAV: 2 -0.677203644307E+03 -0.40596E-02 -0.53648E-02 5344 0.415E-01 0.293E-01 DAV: 3 -0.677203069324E+03 0.57498E-03 -0.14835E-03 3776 0.900E-02 159 F= -.68959427E+03 E0= -.68959427E+03 d E =-.688712E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677202613927E+03 0.10304E-02 -0.13744E-01 4672 0.668E-01 0.180E-01 DAV: 2 -0.677202738595E+03 -0.12467E-03 -0.25870E-03 4640 0.977E-02 160 F= -.68959422E+03 E0= -.68959422E+03 d E =-.683792E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677209242484E+03 -0.66286E-02 -0.18638E+00 4288 0.242E+00 0.495E-01 DAV: 2 -0.677212371921E+03 -0.31294E-02 -0.40318E-02 5344 0.349E-01 0.211E-01 DAV: 3 -0.677211968615E+03 0.40331E-03 -0.89267E-04 3328 0.717E-02 161 F= -.68960020E+03 E0= -.68960020E+03 d E =-.598278E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677213855372E+03 -0.14835E-02 -0.10757E+00 4288 0.184E+00 0.384E-01 DAV: 2 -0.677215540353E+03 -0.16850E-02 -0.22348E-02 5344 0.262E-01 0.164E-01 DAV: 3 -0.677215326509E+03 0.21384E-03 -0.55219E-04 3232 0.552E-02 162 F= -.68960106E+03 E0= -.68960106E+03 d E =-.683948E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677222248084E+03 -0.67077E-02 -0.91652E-01 4288 0.170E+00 0.339E-01 DAV: 2 -0.677223656059E+03 -0.14080E-02 -0.19723E-02 5184 0.244E-01 0.150E-01 DAV: 3 -0.677223488321E+03 0.16774E-03 -0.46268E-04 2944 0.501E-02 163 F= -.68960640E+03 E0= -.68960640E+03 d E =-.534167E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677228107946E+03 -0.44519E-02 -0.49293E+00 4224 0.394E+00 0.771E-01 DAV: 2 -0.677235869003E+03 -0.77611E-02 -0.10691E-01 5216 0.567E-01 0.344E-01 DAV: 3 -0.677234948674E+03 0.92033E-03 -0.26965E-03 4928 0.114E-01 164 F= -.68961131E+03 E0= -.68961131E+03 d E =-.102533E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677243432101E+03 -0.75631E-02 -0.18629E+00 4224 0.249E+00 0.616E-01 DAV: 2 -0.677246073768E+03 -0.26417E-02 -0.39088E-02 5248 0.352E-01 0.228E-01 DAV: 3 -0.677245595107E+03 0.47866E-03 -0.11259E-03 3616 0.806E-02 165 F= -.68961839E+03 E0= -.68961839E+03 d E =-.708201E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677248599669E+03 -0.25259E-02 -0.23594E+00 4224 0.280E+00 0.677E-01 DAV: 2 -0.677252106333E+03 -0.35067E-02 -0.49724E-02 5216 0.394E-01 0.245E-01 DAV: 3 -0.677251507296E+03 0.59904E-03 -0.12858E-03 3808 0.867E-02 166 F= -.68962027E+03 E0= -.68962027E+03 d E =-.895853E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677255199284E+03 -0.30930E-02 -0.13155E+00 4224 0.211E+00 0.375E-01 DAV: 2 -0.677257212122E+03 -0.20128E-02 -0.27358E-02 5280 0.303E-01 0.179E-01 DAV: 3 -0.677256913592E+03 0.29853E-03 -0.64200E-04 3296 0.617E-02 167 F= -.68962394E+03 E0= -.68962394E+03 d E =-.367554E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677257706144E+03 -0.49402E-03 -0.58280E-01 4288 0.140E+00 0.255E-01 DAV: 2 -0.677258560995E+03 -0.85485E-03 -0.11953E-02 5344 0.201E-01 0.126E-01 DAV: 3 -0.677258427274E+03 0.13372E-03 -0.28896E-04 2944 0.410E-02 168 F= -.68962429E+03 E0= -.68962429E+03 d E =-.402627E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677259666243E+03 -0.11052E-02 -0.13581E+00 4224 0.217E+00 0.517E-01 DAV: 2 -0.677262192641E+03 -0.25264E-02 -0.33122E-02 5216 0.335E-01 0.236E-01 DAV: 3 -0.677261807923E+03 0.38472E-03 -0.75652E-04 3232 0.677E-02 169 F= -.68962885E+03 E0= -.68962885E+03 d E =-.455378E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260794558E+03 0.13981E-02 -0.43403E-01 4224 0.123E+00 0.300E-01 DAV: 2 -0.677261520444E+03 -0.72589E-03 -0.10234E-02 5280 0.188E-01 0.144E-01 DAV: 3 -0.677261398605E+03 0.12184E-03 -0.26544E-04 2816 0.391E-02 170 F= -.68962910E+03 E0= -.68962910E+03 d E =-.480933E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260729231E+03 0.79121E-03 -0.15080E+00 4224 0.234E+00 0.431E-01 DAV: 2 -0.677263097765E+03 -0.23685E-02 -0.34988E-02 5216 0.352E-01 0.211E-01 DAV: 3 -0.677262648437E+03 0.44933E-03 -0.79960E-04 3360 0.724E-02 171 F= -.68963400E+03 E0= -.68963400E+03 d E =-.489182E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677258269371E+03 0.48284E-02 -0.13532E+00 4224 0.221E+00 0.415E-01 DAV: 2 -0.677260211611E+03 -0.19422E-02 -0.30618E-02 5216 0.332E-01 0.207E-01 DAV: 3 -0.677259798535E+03 0.41308E-03 -0.75955E-04 3392 0.697E-02 172 F= -.68963461E+03 E0= -.68963461E+03 d E =-.550722E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677259827036E+03 0.38458E-03 -0.72633E-01 4224 0.163E+00 0.346E-01 DAV: 2 -0.677260823016E+03 -0.99598E-03 -0.16325E-02 5216 0.242E-01 0.157E-01 DAV: 3 -0.677260623783E+03 0.19923E-03 -0.42216E-04 3136 0.495E-02 173 F= -.68963819E+03 E0= -.68963819E+03 d E =-.358322E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677251732735E+03 0.90903E-02 -0.44709E+00 4224 0.403E+00 0.824E-01 DAV: 2 -0.677258416950E+03 -0.66842E-02 -0.10296E-01 5216 0.606E-01 0.378E-01 DAV: 3 -0.677257211265E+03 0.12057E-02 -0.27169E-03 4864 0.121E-01 0.216E-01 DAV: 4 -0.677256837397E+03 0.37387E-03 -0.17889E-03 4096 0.938E-02 174 F= -.68964120E+03 E0= -.68964120E+03 d E =-.659288E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677258135436E+03 -0.92417E-03 -0.21315E-01 4384 0.883E-01 0.169E-01 DAV: 2 -0.677258468726E+03 -0.33329E-03 -0.48851E-03 4800 0.133E-01 175 F= -.68964135E+03 E0= -.68964135E+03 d E =-.674013E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260506532E+03 -0.23711E-02 -0.32175E-01 4352 0.107E+00 0.289E-01 DAV: 2 -0.677261221147E+03 -0.71461E-03 -0.96403E-03 5248 0.185E-01 176 F= -.68964487E+03 E0= -.68964487E+03 d E =-.351695E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260967764E+03 -0.46123E-03 -0.30947E-01 4256 0.105E+00 0.322E-01 DAV: 2 -0.677261425470E+03 -0.45771E-03 -0.81676E-03 5312 0.174E-01 177 F= -.68964583E+03 E0= -.68964583E+03 d E =-.447534E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677261408103E+03 -0.44034E-03 -0.24430E-01 4352 0.947E-01 0.289E-01 DAV: 2 -0.677261717938E+03 -0.30983E-03 -0.60789E-03 5280 0.149E-01 178 F= -.68964806E+03 E0= -.68964806E+03 d E =-.223063E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677258455444E+03 0.29527E-02 -0.88525E-01 4224 0.180E+00 0.560E-01 DAV: 2 -0.677259607542E+03 -0.11521E-02 -0.22026E-02 5312 0.281E-01 0.264E-01 DAV: 3 -0.677259207274E+03 0.40027E-03 -0.79822E-04 3392 0.674E-02 179 F= -.68964921E+03 E0= -.68964921E+03 d E =-.338408E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677259673539E+03 -0.65997E-04 -0.13369E-01 4352 0.696E-01 0.168E-01 DAV: 2 -0.677259852870E+03 -0.17933E-03 -0.30132E-03 4768 0.105E-01 180 F= -.68965109E+03 E0= -.68965109E+03 d E =-.188486E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677258015118E+03 0.16584E-02 -0.12441E+00 4224 0.212E+00 0.501E-01 DAV: 2 -0.677259890093E+03 -0.18750E-02 -0.29923E-02 5184 0.329E-01 0.189E-01 DAV: 3 -0.677259517119E+03 0.37297E-03 -0.87308E-04 3488 0.710E-02 181 F= -.68965446E+03 E0= -.68965446E+03 d E =-.525089E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677241566128E+03 0.18324E-01 -0.49582E+00 4224 0.424E+00 0.982E-01 DAV: 2 -0.677249166383E+03 -0.76003E-02 -0.11940E-01 5184 0.656E-01 0.358E-01 DAV: 3 -0.677247904778E+03 0.12616E-02 -0.39885E-03 5440 0.140E-01 0.193E-01 DAV: 4 -0.677247555257E+03 0.34952E-03 -0.13768E-03 3936 0.880E-02 182 F= -.68964983E+03 E0= -.68964983E+03 d E =-.618884E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.677254122658E+03 -0.62179E-02 -0.28508E+00 4224 0.322E+00 0.716E-01 DAV: 2 -0.677258861607E+03 -0.47389E-02 -0.70154E-02 5184 0.502E-01 0.265E-01 DAV: 3 -0.677258109634E+03 0.75197E-03 -0.20313E-03 4352 0.103E-01 183 F= -.68965487E+03 E0= -.68965487E+03 d E =-.565724E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260067897E+03 -0.12063E-02 -0.37523E-01 4224 0.116E+00 0.264E-01 DAV: 2 -0.677260961585E+03 -0.89369E-03 -0.10504E-02 5248 0.192E-01 0.138E-01 DAV: 3 -0.677260862583E+03 0.99002E-04 -0.18283E-04 2688 0.337E-02 184 F= -.68965764E+03 E0= -.68965764E+03 d E =-.277612E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677260854807E+03 0.10678E-03 -0.83337E-01 4224 0.173E+00 0.412E-01 DAV: 2 -0.677262524337E+03 -0.16695E-02 -0.20865E-02 5280 0.274E-01 0.204E-01 DAV: 3 -0.677262341459E+03 0.18288E-03 -0.43234E-04 3264 0.493E-02 185 F= -.68965915E+03 E0= -.68965915E+03 d E =-.428161E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677265342165E+03 -0.28178E-02 -0.30950E-01 4224 0.103E+00 0.241E-01 DAV: 2 -0.677265879076E+03 -0.53691E-03 -0.74304E-03 5344 0.161E-01 186 F= -.68966223E+03 E0= -.68966223E+03 d E =-.308228E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677267373475E+03 -0.20313E-02 -0.10948E+00 4224 0.194E+00 0.465E-01 DAV: 2 -0.677269171012E+03 -0.17975E-02 -0.26273E-02 5280 0.304E-01 0.252E-01 DAV: 3 -0.677268809330E+03 0.36168E-03 -0.83938E-04 3744 0.662E-02 187 F= -.68966430E+03 E0= -.68966430E+03 d E =-.514837E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677271915984E+03 -0.27450E-02 -0.46896E-01 4224 0.130E+00 0.259E-01 DAV: 2 -0.677272612061E+03 -0.69608E-03 -0.11349E-02 5248 0.212E-01 0.128E-01 DAV: 3 -0.677272521935E+03 0.90126E-04 -0.46108E-04 3200 0.469E-02 188 F= -.68966765E+03 E0= -.68966765E+03 d E =-.335399E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677273247178E+03 -0.63512E-03 -0.78605E-01 4224 0.168E+00 0.337E-01 DAV: 2 -0.677274404801E+03 -0.11576E-02 -0.19075E-02 5344 0.275E-01 0.175E-01 DAV: 3 -0.677274226986E+03 0.17781E-03 -0.76742E-04 3296 0.615E-02 189 F= -.68966888E+03 E0= -.68966888E+03 d E =-.458221E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677276804491E+03 -0.23997E-02 -0.51745E-01 4288 0.135E+00 0.397E-01 DAV: 2 -0.677277731151E+03 -0.92666E-03 -0.12658E-02 5280 0.209E-01 0.158E-01 DAV: 3 -0.677277595476E+03 0.13568E-03 -0.42555E-04 3200 0.453E-02 190 F= -.68967158E+03 E0= -.68967158E+03 d E =-.270421E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677278171640E+03 -0.44049E-03 -0.48233E-01 4224 0.130E+00 0.378E-01 DAV: 2 -0.677279048759E+03 -0.87712E-03 -0.11731E-02 5312 0.200E-01 0.152E-01 DAV: 3 -0.677278917175E+03 0.13158E-03 -0.35355E-04 3008 0.418E-02 191 F= -.68967226E+03 E0= -.68967226E+03 d E =-.338085E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677282496026E+03 -0.34473E-02 -0.38541E-01 4224 0.115E+00 0.282E-01 DAV: 2 -0.677283171971E+03 -0.67595E-03 -0.93907E-03 5152 0.183E-01 192 F= -.68967485E+03 E0= -.68967485E+03 d E =-.258589E-02