N E dE d eps ncg rms rms(c) DAV: 1 0.615474657214E+04 0.61547E+04 -0.26847E+05 1408 0.161E+03 DAV: 2 0.322175475284E+03 -0.58326E+04 -0.56507E+04 1984 0.354E+02 DAV: 3 -0.722916800465E+03 -0.10451E+04 -0.10418E+04 1728 0.150E+02 DAV: 4 -0.751852916751E+03 -0.28936E+02 -0.28845E+02 1792 0.289E+01 DAV: 5 -0.753010696859E+03 -0.11578E+01 -0.11571E+01 2368 0.424E+00 0.126E+02 DAV: 6 -0.672627872109E+03 0.80383E+02 -0.36750E+02 1728 0.290E+01 0.742E+01 DAV: 7 -0.671518851955E+03 0.11090E+01 -0.20830E+01 1792 0.772E+00 0.123E+01 DAV: 8 -0.671131184656E+03 0.38767E+00 -0.12983E+00 1952 0.253E+00 0.402E+00 DAV: 9 -0.670954187745E+03 0.17700E+00 -0.33773E-01 1728 0.157E+00 0.128E+00 DAV: 10 -0.670906324218E+03 0.47864E-01 -0.13314E-01 1920 0.957E-01 0.697E-01 DAV: 11 -0.670893149559E+03 0.13175E-01 -0.49918E-02 1664 0.659E-01 0.347E-01 DAV: 12 -0.670891161169E+03 0.19884E-02 -0.20902E-02 1792 0.438E-01 0.181E-01 DAV: 13 -0.670896121417E+03 -0.49602E-02 -0.10863E-02 1664 0.308E-01 0.112E-01 DAV: 14 -0.670902453856E+03 -0.63324E-02 -0.59326E-03 1696 0.269E-01 0.694E-02 DAV: 15 -0.670907290381E+03 -0.48365E-02 -0.45890E-03 1664 0.150E-01 0.727E-02 DAV: 16 -0.670908617416E+03 -0.13270E-02 -0.67625E-04 1760 0.448E-02 0.545E-02 DAV: 17 -0.670909943684E+03 -0.13263E-02 -0.12206E-04 1696 0.190E-02 0.226E-02 DAV: 18 -0.670911859531E+03 -0.19158E-02 -0.17209E-04 1472 0.218E-02 0.265E-02 DAV: 19 -0.670912624503E+03 -0.76497E-03 -0.74570E-05 1600 0.143E-02 0.128E-02 DAV: 20 -0.670913052862E+03 -0.42836E-03 -0.13129E-05 1280 0.662E-03 0.799E-03 DAV: 21 -0.670913494213E+03 -0.44135E-03 -0.20702E-05 1408 0.643E-03 0.435E-03 DAV: 22 -0.670913794985E+03 -0.30077E-03 -0.15352E-05 1376 0.607E-03 0.282E-03 DAV: 23 -0.670913912035E+03 -0.11705E-03 -0.20005E-06 1088 0.300E-03 0.172E-03 DAV: 24 -0.670913991193E+03 -0.79157E-04 -0.11972E-06 1152 0.207E-03 0.135E-03 DAV: 25 -0.670914028477E+03 -0.37285E-04 -0.87249E-08 1120 0.149E-03 0.649E-04 DAV: 26 -0.670914045303E+03 -0.16825E-04 0.68626E-07 1152 0.891E-04 0.405E-04 DAV: 27 -0.670914054237E+03 -0.89346E-05 0.86724E-07 1152 0.517E-04 1 F= -.68044808E+03 E0= -.68044808E+03 d E =-.680448E+03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670912652592E+03 0.13927E-02 -0.61129E-01 1568 0.145E+00 0.530E-01 DAV: 2 -0.670913920566E+03 -0.12680E-02 -0.17749E-02 1728 0.232E-01 0.198E-01 DAV: 3 -0.670913682799E+03 0.23777E-03 -0.73299E-04 1664 0.550E-02 0.964E-02 DAV: 4 -0.670913622995E+03 0.59804E-04 -0.37687E-04 1664 0.386E-02 0.328E-02 DAV: 5 -0.670913616253E+03 0.67428E-05 -0.61758E-05 1728 0.181E-02 2 F= -.68044798E+03 E0= -.68044798E+03 d E =0.104646E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670914355088E+03 -0.73209E-03 -0.16166E-01 1600 0.748E-01 0.270E-01 DAV: 2 -0.670914684379E+03 -0.32929E-03 -0.46570E-03 1696 0.119E-01 0.102E-01 DAV: 3 -0.670914624207E+03 0.60172E-04 -0.19847E-04 1696 0.284E-02 0.493E-02 DAV: 4 -0.670914613006E+03 0.11201E-04 -0.97787E-05 1664 0.193E-02 0.164E-02 DAV: 5 -0.670914612918E+03 0.88490E-07 -0.12483E-05 1280 0.887E-03 3 F= -.68044880E+03 E0= -.68044880E+03 d E =-.721412E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670914692531E+03 -0.79525E-04 -0.21758E-01 1536 0.865E-01 0.232E-01 DAV: 2 -0.670915095642E+03 -0.40311E-03 -0.52422E-03 1696 0.125E-01 0.733E-02 DAV: 3 -0.670915046735E+03 0.48907E-04 -0.18367E-04 1696 0.274E-02 0.377E-02 DAV: 4 -0.670915034154E+03 0.12581E-04 -0.10997E-04 1632 0.210E-02 0.150E-02 DAV: 5 -0.670915033109E+03 0.10454E-05 -0.14263E-05 1440 0.893E-03 4 F= -.68044969E+03 E0= -.68044969E+03 d E =-.884771E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670914724969E+03 0.30919E-03 -0.10162E-01 1536 0.591E-01 0.162E-01 DAV: 2 -0.670914917011E+03 -0.19204E-03 -0.24859E-03 1728 0.858E-02 0.503E-02 DAV: 3 -0.670914891577E+03 0.25434E-04 -0.82316E-05 1696 0.190E-02 0.254E-02 DAV: 4 -0.670914885465E+03 0.61121E-05 -0.55360E-05 1696 0.149E-02 5 F= -.68044986E+03 E0= -.68044986E+03 d E =-.105386E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915188203E+03 -0.29663E-03 -0.18921E-01 1536 0.800E-01 0.166E-01 DAV: 2 -0.670915569781E+03 -0.38158E-03 -0.46322E-03 1728 0.117E-01 0.727E-02 DAV: 3 -0.670915532278E+03 0.37504E-04 -0.13350E-04 1728 0.248E-02 0.392E-02 DAV: 4 -0.670915527319E+03 0.49584E-05 -0.83031E-05 1632 0.176E-02 6 F= -.68045061E+03 E0= -.68045061E+03 d E =-.750940E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915567860E+03 -0.35582E-04 -0.18250E-02 1632 0.248E-01 0.545E-02 DAV: 2 -0.670915605574E+03 -0.37714E-04 -0.46939E-04 1728 0.369E-02 0.258E-02 DAV: 3 -0.670915600961E+03 0.46128E-05 -0.15053E-05 1280 0.901E-03 7 F= -.68045072E+03 E0= -.68045072E+03 d E =-.857898E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915453459E+03 0.15211E-03 -0.71629E-02 1600 0.492E-01 0.105E-01 DAV: 2 -0.670915589465E+03 -0.13601E-03 -0.17055E-03 1696 0.711E-02 0.467E-02 DAV: 3 -0.670915574692E+03 0.14773E-04 -0.48253E-05 1664 0.148E-02 0.249E-02 DAV: 4 -0.670915571302E+03 0.33897E-05 -0.29117E-05 1568 0.108E-02 8 F= -.68045075E+03 E0= -.68045075E+03 d E =-.894298E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915730495E+03 -0.15580E-03 -0.62507E-02 1568 0.460E-01 0.673E-02 DAV: 2 -0.670915855425E+03 -0.12493E-03 -0.14588E-03 1600 0.655E-02 0.384E-02 DAV: 3 -0.670915846330E+03 0.90944E-05 -0.34979E-05 1664 0.129E-02 9 F= -.68045118E+03 E0= -.68045118E+03 d E =-.431465E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915308869E+03 0.54656E-03 -0.55791E-01 1472 0.137E+00 0.203E-01 DAV: 2 -0.670916374056E+03 -0.10652E-02 -0.12538E-02 1600 0.193E-01 0.114E-01 DAV: 3 -0.670916299129E+03 0.74927E-04 -0.30948E-04 1792 0.367E-02 0.694E-02 DAV: 4 -0.670916277726E+03 0.21403E-04 -0.32537E-04 1600 0.373E-02 0.259E-02 DAV: 5 -0.670916274000E+03 0.37254E-05 -0.63071E-05 1728 0.168E-02 10 F= -.68045208E+03 E0= -.68045208E+03 d E =-.132448E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670911353959E+03 0.49238E-02 -0.22423E+00 1472 0.276E+00 0.401E-01 DAV: 2 -0.670915849840E+03 -0.44959E-02 -0.51768E-02 1632 0.391E-01 0.224E-01 DAV: 3 -0.670915522589E+03 0.32725E-03 -0.12293E-03 1792 0.747E-02 0.137E-01 DAV: 4 -0.670915424996E+03 0.97593E-04 -0.14044E-03 1600 0.766E-02 0.532E-02 DAV: 5 -0.670915404652E+03 0.20344E-04 -0.27731E-04 1728 0.351E-02 0.288E-02 DAV: 6 -0.670915406094E+03 -0.14415E-05 -0.68021E-05 1568 0.145E-02 11 F= -.68045212E+03 E0= -.68045212E+03 d E =-.136919E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670915078895E+03 0.32576E-03 -0.59693E-01 1472 0.142E+00 0.203E-01 DAV: 2 -0.670916255183E+03 -0.11763E-02 -0.13575E-02 1600 0.201E-01 0.116E-01 DAV: 3 -0.670916173794E+03 0.81388E-04 -0.32454E-04 1792 0.380E-02 0.712E-02 DAV: 4 -0.670916155634E+03 0.18160E-04 -0.36889E-04 1664 0.391E-02 0.273E-02 DAV: 5 -0.670916152277E+03 0.33573E-05 -0.71639E-05 1760 0.177E-02 12 F= -.68045240E+03 E0= -.68045240E+03 d E =-.164689E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670916679070E+03 -0.52344E-03 -0.17002E-01 1536 0.764E-01 0.135E-01 DAV: 2 -0.670917002790E+03 -0.32372E-03 -0.40568E-03 1632 0.111E-01 0.712E-02 DAV: 3 -0.670916967905E+03 0.34885E-04 -0.11809E-04 1760 0.232E-02 0.403E-02 DAV: 4 -0.670916959860E+03 0.80453E-05 -0.86789E-05 1632 0.191E-02 13 F= -.68045335E+03 E0= -.68045335E+03 d E =-.953666E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670917080185E+03 -0.11228E-03 -0.51052E-02 1536 0.418E-01 0.780E-02 DAV: 2 -0.670917176575E+03 -0.96390E-04 -0.12774E-03 1632 0.621E-02 0.411E-02 DAV: 3 -0.670917164856E+03 0.11719E-04 -0.41118E-05 1632 0.143E-02 0.230E-02 DAV: 4 -0.670917163092E+03 0.17639E-05 -0.31141E-05 1504 0.115E-02 14 F= -.68045363E+03 E0= -.68045363E+03 d E =-.123599E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670916731174E+03 0.43368E-03 -0.20348E-01 1472 0.835E-01 0.150E-01 DAV: 2 -0.670917122479E+03 -0.39130E-03 -0.49812E-03 1664 0.123E-01 0.782E-02 DAV: 3 -0.670917078562E+03 0.43917E-04 -0.15113E-04 1760 0.267E-02 0.441E-02 DAV: 4 -0.670917068697E+03 0.98648E-05 -0.11389E-04 1632 0.217E-02 0.165E-02 DAV: 5 -0.670917067574E+03 0.11231E-05 -0.19662E-05 1504 0.104E-02 15 F= -.68045370E+03 E0= -.68045370E+03 d E =-.129670E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670917128111E+03 -0.59414E-04 -0.38060E-02 1536 0.361E-01 0.631E-02 DAV: 2 -0.670917200359E+03 -0.72249E-04 -0.90877E-04 1632 0.528E-02 0.333E-02 DAV: 3 -0.670917193397E+03 0.69624E-05 -0.26190E-05 1568 0.111E-02 16 F= -.68045375E+03 E0= -.68045375E+03 d E =-.135531E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670917518591E+03 -0.31823E-03 -0.12285E-01 1472 0.647E-01 0.161E-01 DAV: 2 -0.670917788849E+03 -0.27026E-03 -0.31866E-03 1728 0.962E-02 0.725E-02 DAV: 3 -0.670917759987E+03 0.28862E-04 -0.91567E-05 1664 0.210E-02 0.380E-02 DAV: 4 -0.670917757864E+03 0.21234E-05 -0.72177E-05 1632 0.162E-02 17 F= -.68045438E+03 E0= -.68045438E+03 d E =-.629249E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670917767830E+03 -0.78427E-05 -0.10621E-01 1536 0.600E-01 0.156E-01 DAV: 2 -0.670917991940E+03 -0.22411E-03 -0.27606E-03 1696 0.896E-02 0.727E-02 DAV: 3 -0.670917967501E+03 0.24439E-04 -0.86074E-05 1664 0.203E-02 0.375E-02 DAV: 4 -0.670917966633E+03 0.86822E-06 -0.67020E-05 1632 0.157E-02 18 F= -.68045465E+03 E0= -.68045465E+03 d E =-.897572E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670918349935E+03 -0.38243E-03 -0.10110E-01 1408 0.591E-01 0.124E-01 DAV: 2 -0.670918563148E+03 -0.21321E-03 -0.25871E-03 1632 0.884E-02 0.490E-02 DAV: 3 -0.670918541537E+03 0.21610E-04 -0.84070E-05 1696 0.208E-02 0.250E-02 DAV: 4 -0.670918538516E+03 0.30217E-05 -0.42899E-05 1600 0.133E-02 19 F= -.68045531E+03 E0= -.68045531E+03 d E =-.657625E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670918498648E+03 0.42889E-04 -0.11273E-01 1472 0.624E-01 0.133E-01 DAV: 2 -0.670918731793E+03 -0.23314E-03 -0.28427E-03 1664 0.926E-02 0.542E-02 DAV: 3 -0.670918704334E+03 0.27459E-04 -0.94955E-05 1760 0.223E-02 0.274E-02 DAV: 4 -0.670918699170E+03 0.51638E-05 -0.48455E-05 1568 0.143E-02 20 F= -.68045556E+03 E0= -.68045556E+03 d E =-.908084E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670919086224E+03 -0.38189E-03 -0.56620E-02 1536 0.441E-01 0.737E-02 DAV: 2 -0.670919205230E+03 -0.11901E-03 -0.13780E-03 1728 0.641E-02 0.409E-02 DAV: 3 -0.670919196115E+03 0.91156E-05 -0.35044E-05 1696 0.134E-02 21 F= -.68045599E+03 E0= -.68045599E+03 d E =-.435439E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670919151858E+03 0.53372E-04 -0.50519E-01 1408 0.132E+00 0.221E-01 DAV: 2 -0.670920172360E+03 -0.10205E-02 -0.11907E-02 1664 0.189E-01 0.120E-01 DAV: 3 -0.670920095840E+03 0.76520E-04 -0.29197E-04 1728 0.370E-02 0.709E-02 DAV: 4 -0.670920084154E+03 0.11686E-04 -0.27129E-04 1632 0.341E-02 0.242E-02 DAV: 5 -0.670920081056E+03 0.30984E-05 -0.55231E-05 1696 0.162E-02 22 F= -.68045669E+03 E0= -.68045669E+03 d E =-.113447E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670920081350E+03 0.28049E-05 -0.42725E-02 1536 0.383E-01 0.655E-02 DAV: 2 -0.670920172738E+03 -0.91389E-04 -0.10462E-03 1664 0.559E-02 0.343E-02 DAV: 3 -0.670920166001E+03 0.67369E-05 -0.24204E-05 1536 0.115E-02 23 F= -.68045672E+03 E0= -.68045672E+03 d E =-.116499E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670920440173E+03 -0.26743E-03 -0.12175E-01 1440 0.644E-01 0.120E-01 DAV: 2 -0.670920683793E+03 -0.24362E-03 -0.28634E-03 1600 0.929E-02 0.463E-02 DAV: 3 -0.670920667907E+03 0.15886E-04 -0.79662E-05 1760 0.190E-02 0.255E-02 DAV: 4 -0.670920667031E+03 0.87664E-06 -0.55502E-05 1536 0.159E-02 24 F= -.68045727E+03 E0= -.68045727E+03 d E =-.549509E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670920616133E+03 0.51774E-04 -0.16047E-01 1408 0.739E-01 0.138E-01 DAV: 2 -0.670920950344E+03 -0.33421E-03 -0.39172E-03 1600 0.108E-01 0.547E-02 DAV: 3 -0.670920923626E+03 0.26718E-04 -0.10964E-04 1792 0.233E-02 0.298E-02 DAV: 4 -0.670920921472E+03 0.21540E-05 -0.86293E-05 1632 0.192E-02 25 F= -.68045758E+03 E0= -.68045758E+03 d E =-.858893E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670921423971E+03 -0.50035E-03 -0.46569E-02 1568 0.400E-01 0.964E-02 DAV: 2 -0.670921521210E+03 -0.97239E-04 -0.12518E-03 1760 0.616E-02 0.535E-02 DAV: 3 -0.670921509794E+03 0.11416E-04 -0.46828E-05 1696 0.147E-02 0.294E-02 DAV: 4 -0.670921510902E+03 -0.11081E-05 -0.33521E-05 1600 0.111E-02 26 F= -.68045809E+03 E0= -.68045809E+03 d E =-.509283E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670921698825E+03 -0.18903E-03 -0.31860E-01 1408 0.105E+00 0.252E-01 DAV: 2 -0.670922362540E+03 -0.66371E-03 -0.82596E-03 1760 0.159E-01 0.139E-01 DAV: 3 -0.670922289630E+03 0.72910E-04 -0.28702E-04 1792 0.356E-02 0.759E-02 DAV: 4 -0.670922284810E+03 0.48198E-05 -0.21565E-04 1664 0.281E-02 0.214E-02 DAV: 5 -0.670922281482E+03 0.33284E-05 -0.42679E-05 1632 0.141E-02 27 F= -.68045865E+03 E0= -.68045865E+03 d E =-.106975E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670922674624E+03 -0.38981E-03 -0.29783E-02 1536 0.318E-01 0.545E-02 DAV: 2 -0.670922737962E+03 -0.63338E-04 -0.73140E-04 1632 0.473E-02 0.266E-02 DAV: 3 -0.670922733907E+03 0.40555E-05 -0.17565E-05 1472 0.956E-03 28 F= -.68045899E+03 E0= -.68045899E+03 d E =-.337540E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670923334840E+03 -0.59688E-03 -0.26740E-01 1408 0.952E-01 0.163E-01 DAV: 2 -0.670923862265E+03 -0.52742E-03 -0.63621E-03 1664 0.141E-01 0.829E-02 DAV: 3 -0.670923823752E+03 0.38513E-04 -0.18420E-04 1856 0.280E-02 0.461E-02 DAV: 4 -0.670923821677E+03 0.20750E-05 -0.12753E-04 1600 0.221E-02 0.176E-02 DAV: 5 -0.670923821857E+03 -0.17957E-06 -0.21218E-05 1568 0.111E-02 29 F= -.68045973E+03 E0= -.68045973E+03 d E =-.108085E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670922725962E+03 0.10957E-02 -0.10747E+00 1408 0.191E+00 0.322E-01 DAV: 2 -0.670924937543E+03 -0.22116E-02 -0.25984E-02 1664 0.283E-01 0.163E-01 DAV: 3 -0.670924766213E+03 0.17133E-03 -0.71876E-04 1760 0.565E-02 0.913E-02 DAV: 4 -0.670924746165E+03 0.20048E-04 -0.54720E-04 1632 0.451E-02 0.356E-02 DAV: 5 -0.670924742366E+03 0.37997E-05 -0.10364E-04 1920 0.231E-02 0.166E-02 DAV: 6 -0.670924745294E+03 -0.29288E-05 -0.16887E-05 1280 0.791E-03 30 F= -.68045997E+03 E0= -.68045997E+03 d E =-.131504E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670924320085E+03 0.42228E-03 -0.15008E-01 1408 0.713E-01 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d eps ncg rms rms(c) DAV: 1 -0.670926893586E+03 0.14584E-02 -0.79473E-01 1408 0.163E+00 0.346E-01 DAV: 2 -0.670928592951E+03 -0.16994E-02 -0.19534E-02 1632 0.243E-01 0.188E-01 DAV: 3 -0.670928469657E+03 0.12329E-03 -0.56168E-04 1760 0.491E-02 0.106E-01 DAV: 4 -0.670928461176E+03 0.84809E-05 -0.41535E-04 1632 0.401E-02 0.342E-02 DAV: 5 -0.670928453381E+03 0.77942E-05 -0.10100E-04 1824 0.208E-02 0.162E-02 DAV: 6 -0.670928455342E+03 -0.19601E-05 -0.16146E-05 1536 0.698E-03 38 F= -.68046195E+03 E0= -.68046195E+03 d E =-.406861E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670927521325E+03 0.93206E-03 -0.50759E-01 1408 0.130E+00 0.273E-01 DAV: 2 -0.670928599545E+03 -0.10782E-02 -0.12524E-02 1664 0.195E-01 0.152E-01 DAV: 3 -0.670928520201E+03 0.79345E-04 -0.36593E-04 1760 0.395E-02 0.865E-02 DAV: 4 -0.670928516834E+03 0.33667E-05 -0.28427E-04 1600 0.329E-02 0.281E-02 DAV: 5 -0.670928512297E+03 0.45369E-05 -0.66361E-05 1792 0.170E-02 39 F= -.68046252E+03 E0= -.68046252E+03 d E =-.977906E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670928929841E+03 -0.41301E-03 -0.12041E-01 1472 0.637E-01 0.939E-02 DAV: 2 -0.670929161964E+03 -0.23212E-03 -0.27156E-03 1632 0.917E-02 0.465E-02 DAV: 3 -0.670929145410E+03 0.16554E-04 -0.66192E-05 1728 0.171E-02 0.272E-02 DAV: 4 -0.670929142081E+03 0.33288E-05 -0.56548E-05 1536 0.154E-02 40 F= -.68046310E+03 E0= -.68046310E+03 d E =-.585925E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670928826754E+03 0.31866E-03 -0.65649E-01 1408 0.149E+00 0.223E-01 DAV: 2 -0.670930132044E+03 -0.13053E-02 -0.15030E-02 1696 0.215E-01 0.108E-01 DAV: 3 -0.670930041837E+03 0.90207E-04 -0.36657E-04 1792 0.409E-02 0.629E-02 DAV: 4 -0.670930023251E+03 0.18586E-04 -0.31634E-04 1600 0.360E-02 0.256E-02 DAV: 5 -0.670930020260E+03 0.29907E-05 -0.62023E-05 1824 0.170E-02 41 F= -.68046388E+03 E0= -.68046388E+03 d E =-.136250E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670924474062E+03 0.55492E-02 -0.26211E+00 1408 0.297E+00 0.441E-01 DAV: 2 -0.670929713532E+03 -0.52395E-02 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DAV: 4 -0.670934955872E+03 -0.17176E-05 -0.99639E-05 1664 0.190E-02 48 F= -.68046746E+03 E0= -.68046746E+03 d E =-.738688E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670935176869E+03 -0.22271E-03 -0.34152E-02 1472 0.337E-01 0.753E-02 DAV: 2 -0.670935245798E+03 -0.68929E-04 -0.84883E-04 1728 0.505E-02 0.294E-02 DAV: 3 -0.670935239359E+03 0.64384E-05 -0.26230E-05 1600 0.113E-02 49 F= -.68046768E+03 E0= -.68046768E+03 d E =-.956648E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670935376839E+03 -0.13104E-03 -0.13367E-01 1472 0.669E-01 0.145E-01 DAV: 2 -0.670935627157E+03 -0.25032E-03 -0.30514E-03 1696 0.966E-02 0.539E-02 DAV: 3 -0.670935605131E+03 0.22026E-04 -0.84202E-05 1728 0.189E-02 0.305E-02 DAV: 4 -0.670935603618E+03 0.15132E-05 -0.71031E-05 1632 0.164E-02 50 F= -.68046791E+03 E0= -.68046791E+03 d E =-.119032E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.670935938753E+03 -0.33362E-03 -0.22489E-01 1408 0.871E-01 0.173E-01 DAV: 2 -0.670936394179E+03 -0.45543E-03 -0.54274E-03 1728 0.131E-01 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=-.607780E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670949116163E+03 -0.11039E-03 -0.29378E-02 1600 0.311E-01 0.729E-02 DAV: 2 -0.670949175866E+03 -0.59703E-04 -0.71645E-04 1632 0.474E-02 0.309E-02 DAV: 3 -0.670949171753E+03 0.41127E-05 -0.20659E-05 1472 0.983E-03 76 F= -.68047762E+03 E0= -.68047762E+03 d E =-.776628E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670949027026E+03 0.14884E-03 -0.11615E-01 1504 0.619E-01 0.142E-01 DAV: 2 -0.670949250754E+03 -0.22373E-03 -0.26959E-03 1600 0.925E-02 0.589E-02 DAV: 3 -0.670949235139E+03 0.15616E-04 -0.81708E-05 1760 0.181E-02 0.301E-02 DAV: 4 -0.670949233072E+03 0.20665E-05 -0.38413E-05 1536 0.127E-02 77 F= -.68047769E+03 E0= -.68047769E+03 d E =-.844949E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670949222788E+03 0.12350E-04 -0.15229E-02 1568 0.224E-01 0.476E-02 DAV: 2 -0.670949254761E+03 -0.31972E-04 -0.35048E-04 1664 0.332E-02 0.193E-02 DAV: 3 -0.670949253948E+03 0.81234E-06 -0.69159E-06 1184 0.598E-03 78 F= -.68047771E+03 E0= -.68047771E+03 d E =-.863338E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670949555434E+03 -0.30067E-03 -0.59659E-02 1472 0.442E-01 0.807E-02 DAV: 2 -0.670949675183E+03 -0.11975E-03 -0.13341E-03 1632 0.647E-02 0.366E-02 DAV: 3 -0.670949668671E+03 0.65122E-05 -0.32074E-05 1728 0.117E-02 79 F= -.68047806E+03 E0= -.68047806E+03 d E =-.347942E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670949528222E+03 0.14696E-03 -0.42396E-01 1504 0.118E+00 0.221E-01 DAV: 2 -0.670950326931E+03 -0.79871E-03 -0.91178E-03 1600 0.170E-01 0.997E-02 DAV: 3 -0.670950283738E+03 0.43193E-04 -0.24969E-04 1760 0.316E-02 0.567E-02 DAV: 4 -0.670950277746E+03 0.59924E-05 -0.16815E-04 1600 0.271E-02 0.175E-02 DAV: 5 -0.670950277998E+03 -0.25227E-06 -0.30226E-05 1728 0.120E-02 80 F= -.68047849E+03 E0= -.68047849E+03 d E =-.777617E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670950716572E+03 -0.43883E-03 -0.43075E-02 1504 0.365E-01 0.706E-02 DAV: 2 -0.670950801494E+03 -0.84922E-04 -0.96821E-04 1600 0.537E-02 0.293E-02 DAV: 3 -0.670950796575E+03 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-0.670952326781E+03 0.15227E-04 -0.96099E-05 1792 0.194E-02 0.327E-02 DAV: 4 -0.670952325136E+03 0.16443E-05 -0.45500E-05 1600 0.139E-02 84 F= -.68047965E+03 E0= -.68047965E+03 d E =-.544617E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670952714653E+03 -0.38787E-03 -0.75259E-02 1568 0.500E-01 0.103E-01 DAV: 2 -0.670952861001E+03 -0.14635E-03 -0.17200E-03 1600 0.740E-02 0.417E-02 DAV: 3 -0.670952854254E+03 0.67473E-05 -0.47078E-05 1728 0.140E-02 85 F= -.68048001E+03 E0= -.68048001E+03 d E =-.369481E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670952923862E+03 -0.62861E-04 -0.25325E-01 1504 0.918E-01 0.189E-01 DAV: 2 -0.670953389988E+03 -0.46613E-03 -0.55340E-03 1600 0.133E-01 0.778E-02 DAV: 3 -0.670953363698E+03 0.26290E-04 -0.16443E-04 1760 0.253E-02 0.436E-02 DAV: 4 -0.670953361671E+03 0.20271E-05 -0.10199E-04 1600 0.207E-02 0.138E-02 DAV: 5 -0.670953362411E+03 -0.73986E-06 -0.16595E-05 1504 0.915E-03 86 F= -.68048023E+03 E0= -.68048023E+03 d E =-.582487E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953417568E+03 -0.55897E-04 -0.12048E-01 1408 0.609E-01 0.108E-01 DAV: 2 -0.670953651344E+03 -0.23378E-03 -0.26080E-03 1600 0.882E-02 0.476E-02 DAV: 3 -0.670953637891E+03 0.13453E-04 -0.56696E-05 1696 0.157E-02 0.273E-02 DAV: 4 -0.670953637810E+03 0.81309E-07 -0.44877E-05 1472 0.135E-02 87 F= -.68048057E+03 E0= -.68048057E+03 d E =-.342092E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953624584E+03 0.13307E-04 -0.19998E-02 1472 0.248E-01 0.456E-02 DAV: 2 -0.670953663315E+03 -0.38731E-04 -0.44261E-04 1600 0.365E-02 0.203E-02 DAV: 3 -0.670953661534E+03 0.17808E-05 -0.87304E-06 1280 0.699E-03 88 F= -.68048062E+03 E0= -.68048062E+03 d E =-.392807E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953820485E+03 -0.15717E-03 -0.27870E-02 1600 0.312E-01 0.972E-02 DAV: 2 -0.670953875605E+03 -0.55120E-04 -0.72349E-04 1664 0.478E-02 0.388E-02 DAV: 3 -0.670953868876E+03 0.67291E-05 -0.26591E-05 1568 0.108E-02 89 F= -.68048092E+03 E0= -.68048092E+03 d E =-.299792E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953825230E+03 0.50375E-04 -0.31462E-02 1600 0.332E-01 0.106E-01 DAV: 2 -0.670953881259E+03 -0.56028E-04 -0.79126E-04 1760 0.504E-02 0.442E-02 DAV: 3 -0.670953873394E+03 0.78650E-05 -0.33196E-05 1664 0.117E-02 90 F= -.68048102E+03 E0= -.68048102E+03 d E =-.402752E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670954002213E+03 -0.12095E-03 -0.29600E-02 1600 0.318E-01 0.804E-02 DAV: 2 -0.670954051882E+03 -0.49669E-04 -0.69058E-04 1696 0.474E-02 0.315E-02 DAV: 3 -0.670954047882E+03 0.39996E-05 -0.24300E-05 1632 0.977E-03 91 F= -.68048124E+03 E0= -.68048124E+03 d E =-.217043E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670954008719E+03 0.43163E-04 -0.52262E-02 1472 0.423E-01 0.108E-01 DAV: 2 -0.670954094045E+03 -0.85325E-04 -0.12232E-03 1728 0.632E-02 0.445E-02 DAV: 3 -0.670954084016E+03 0.10029E-04 -0.45066E-05 1728 0.132E-02 0.235E-02 DAV: 4 -0.670954083527E+03 0.48883E-06 -0.25993E-05 1472 0.986E-03 92 F= -.68048133E+03 E0= -.68048133E+03 d E =-.308870E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670954014710E+03 0.69306E-04 -0.39683E-02 1536 0.359E-01 0.856E-02 DAV: 2 -0.670954091641E+03 -0.76931E-04 -0.96511E-04 1760 0.545E-02 0.315E-02 DAV: 3 -0.670954082968E+03 0.86733E-05 -0.28669E-05 1632 0.116E-02 93 F= -.68048153E+03 E0= -.68048153E+03 d E =-.193680E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953945718E+03 0.14592E-03 -0.20209E-02 1632 0.257E-01 0.642E-02 DAV: 2 -0.670953978549E+03 -0.32831E-04 -0.45178E-04 1728 0.379E-02 0.251E-02 DAV: 3 -0.670953973807E+03 0.47412E-05 -0.14599E-05 1408 0.844E-03 94 F= -.68048156E+03 E0= -.68048156E+03 d E =-.224639E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953977454E+03 0.10950E-05 -0.26563E-02 1600 0.300E-01 0.671E-02 DAV: 2 -0.670954025776E+03 -0.48322E-04 -0.59838E-04 1664 0.439E-02 0.305E-02 DAV: 3 -0.670954021013E+03 0.47624E-05 -0.15667E-05 1408 0.903E-03 95 F= -.68048175E+03 E0= -.68048175E+03 d E =-.194855E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953816880E+03 0.20890E-03 -0.55262E-02 1472 0.433E-01 0.967E-02 DAV: 2 -0.670953914532E+03 -0.97652E-04 -0.12438E-03 1664 0.636E-02 0.447E-02 DAV: 3 -0.670953904583E+03 0.99485E-05 -0.38566E-05 1728 0.132E-02 96 F= -.68048185E+03 E0= -.68048185E+03 d E =-.290962E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953967874E+03 -0.53342E-04 -0.16455E-02 1600 0.229E-01 0.498E-02 DAV: 2 -0.670953994552E+03 -0.26679E-04 -0.34049E-04 1632 0.332E-02 0.196E-02 DAV: 3 -0.670953993494E+03 0.10579E-05 -0.99953E-06 1216 0.706E-03 97 F= -.68048200E+03 E0= -.68048200E+03 d E =-.150860E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953772397E+03 0.22216E-03 -0.15013E-01 1408 0.693E-01 0.145E-01 DAV: 2 -0.670954045828E+03 -0.27343E-03 -0.32467E-03 1664 0.101E-01 0.568E-02 DAV: 3 -0.670954024587E+03 0.21241E-04 -0.89417E-05 1760 0.199E-02 0.311E-02 DAV: 4 -0.670954022897E+03 0.16900E-05 -0.55773E-05 1600 0.150E-02 98 F= -.68048221E+03 E0= -.68048221E+03 d E =-.365449E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953984663E+03 0.39924E-04 -0.41030E-02 1536 0.361E-01 0.878E-02 DAV: 2 -0.670954065652E+03 -0.80989E-04 -0.94948E-04 1600 0.539E-02 0.369E-02 DAV: 3 -0.670954060293E+03 0.53589E-05 -0.22983E-05 1632 0.105E-02 99 F= -.68048243E+03 E0= -.68048243E+03 d E =-.214417E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953740816E+03 0.32484E-03 -0.85039E-02 1472 0.520E-01 0.128E-01 DAV: 2 -0.670953899107E+03 -0.15829E-03 -0.18874E-03 1600 0.763E-02 0.557E-02 DAV: 3 -0.670953886217E+03 0.12890E-04 -0.51424E-05 1728 0.147E-02 0.293E-02 DAV: 4 -0.670953884505E+03 0.17119E-05 -0.30445E-05 1536 0.118E-02 100 F= -.68048251E+03 E0= -.68048251E+03 d E =-.295315E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953948484E+03 -0.62267E-04 -0.64829E-03 1600 0.144E-01 0.325E-02 DAV: 2 -0.670953961934E+03 -0.13450E-04 -0.14335E-04 1632 0.211E-02 0.136E-02 DAV: 3 -0.670953961332E+03 0.60244E-06 -0.19453E-06 1152 0.378E-03 101 F= -.68048251E+03 E0= -.68048251E+03 d E =-.301357E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953918954E+03 0.42980E-04 -0.40196E-02 1568 0.365E-01 0.785E-02 DAV: 2 -0.670953998047E+03 -0.79093E-04 -0.90506E-04 1600 0.535E-02 0.313E-02 DAV: 3 -0.670953991758E+03 0.62891E-05 -0.20389E-05 1536 0.103E-02 102 F= -.68048273E+03 E0= -.68048273E+03 d E =-.213153E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953744732E+03 0.25332E-03 -0.66983E-02 1504 0.471E-01 0.104E-01 DAV: 2 -0.670953864711E+03 -0.11998E-03 -0.14314E-03 1568 0.677E-02 0.425E-02 DAV: 3 -0.670953855494E+03 0.92176E-05 -0.39121E-05 1664 0.136E-02 103 F= -.68048283E+03 E0= -.68048283E+03 d E =-.315189E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953778915E+03 0.85796E-04 -0.35890E-02 1600 0.332E-01 0.639E-02 DAV: 2 -0.670953839113E+03 -0.60198E-04 -0.70235E-04 1568 0.462E-02 0.264E-02 DAV: 3 -0.670953835527E+03 0.35861E-05 -0.16388E-05 1408 0.864E-03 104 F= -.68048302E+03 E0= -.68048302E+03 d E =-.190050E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670952904425E+03 0.93469E-03 -0.32642E-01 1408 0.100E+00 0.186E-01 DAV: 2 -0.670953490046E+03 -0.58562E-03 -0.66276E-03 1600 0.141E-01 0.774E-02 DAV: 3 -0.670953447300E+03 0.42746E-04 -0.14814E-04 1728 0.251E-02 0.448E-02 DAV: 4 -0.670953441197E+03 0.61031E-05 -0.14199E-04 1600 0.243E-02 0.130E-02 DAV: 5 -0.670953441390E+03 -0.19380E-06 -0.23293E-05 1568 0.103E-02 105 F= -.68048326E+03 E0= -.68048326E+03 d E =-.425960E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953268192E+03 0.17300E-03 -0.58548E-02 1408 0.427E-01 0.921E-02 DAV: 2 -0.670953386127E+03 -0.11793E-03 -0.13099E-03 1600 0.631E-02 0.405E-02 DAV: 3 -0.670953379978E+03 0.61492E-05 -0.31779E-05 1696 0.122E-02 106 F= -.68048347E+03 E0= -.68048347E+03 d E =-.209332E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953121499E+03 0.26463E-03 -0.47261E-02 1504 0.383E-01 0.844E-02 DAV: 2 -0.670953207152E+03 -0.85654E-04 -0.99280E-04 1600 0.555E-02 0.389E-02 DAV: 3 -0.670953202308E+03 0.48444E-05 -0.27298E-05 1728 0.110E-02 107 F= -.68048353E+03 E0= -.68048353E+03 d E =-.277078E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953288227E+03 -0.81075E-04 -0.41380E-02 1536 0.362E-01 0.766E-02 DAV: 2 -0.670953364082E+03 -0.75855E-04 -0.90031E-04 1600 0.533E-02 0.348E-02 DAV: 3 -0.670953361227E+03 0.28546E-05 -0.24560E-05 1696 0.106E-02 108 F= -.68048376E+03 E0= -.68048376E+03 d E =-.227744E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953137397E+03 0.22669E-03 -0.14600E-01 1472 0.679E-01 0.145E-01 DAV: 2 -0.670953404146E+03 -0.26675E-03 -0.31932E-03 1600 0.101E-01 0.667E-02 DAV: 3 -0.670953387867E+03 0.16279E-04 -0.93084E-05 1728 0.201E-02 0.356E-02 DAV: 4 -0.670953388324E+03 -0.45685E-06 -0.55760E-05 1664 0.147E-02 109 F= -.68048392E+03 E0= -.68048392E+03 d E =-.383863E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953400247E+03 -0.12380E-04 -0.20808E-02 1568 0.252E-01 0.469E-02 DAV: 2 -0.670953440029E+03 -0.39782E-04 -0.45838E-04 1632 0.371E-02 0.207E-02 DAV: 3 -0.670953437846E+03 0.21831E-05 -0.89989E-06 1248 0.722E-03 110 F= -.68048405E+03 E0= -.68048405E+03 d E =-.137946E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953144958E+03 0.29507E-03 -0.18459E-01 1408 0.753E-01 0.136E-01 DAV: 2 -0.670953474045E+03 -0.32909E-03 -0.38025E-03 1600 0.107E-01 0.589E-02 DAV: 3 -0.670953455798E+03 0.18247E-04 -0.93545E-05 1728 0.193E-02 0.354E-02 DAV: 4 -0.670953455517E+03 0.28134E-06 -0.95998E-05 1600 0.196E-02 111 F= -.68048434E+03 E0= -.68048434E+03 d E =-.421064E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953376717E+03 0.79081E-04 -0.21781E-02 1472 0.258E-01 0.500E-02 DAV: 2 -0.670953417754E+03 -0.41037E-04 -0.50426E-04 1696 0.391E-02 0.213E-02 DAV: 3 -0.670953415671E+03 0.20833E-05 -0.11122E-05 1184 0.774E-03 112 F= -.68048439E+03 E0= -.68048439E+03 d E =-.471503E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953130259E+03 0.28750E-03 -0.85051E-02 1408 0.512E-01 0.935E-02 DAV: 2 -0.670953278398E+03 -0.14814E-03 -0.17380E-03 1600 0.728E-02 0.402E-02 DAV: 3 -0.670953270884E+03 0.75139E-05 -0.44917E-05 1728 0.132E-02 113 F= -.68048442E+03 E0= -.68048442E+03 d E =-.507372E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953255699E+03 0.22699E-04 -0.28875E-02 1600 0.296E-01 0.657E-02 DAV: 2 -0.670953305919E+03 -0.50221E-04 -0.60162E-04 1600 0.430E-02 0.295E-02 DAV: 3 -0.670953302859E+03 0.30600E-05 -0.20626E-05 1472 0.938E-03 114 F= -.68048463E+03 E0= -.68048463E+03 d E =-.207160E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953051281E+03 0.25464E-03 -0.65432E-02 1504 0.445E-01 0.975E-02 DAV: 2 -0.670953170246E+03 -0.11897E-03 -0.14064E-03 1600 0.648E-02 0.447E-02 DAV: 3 -0.670953159762E+03 0.10484E-04 -0.40646E-05 1728 0.130E-02 0.232E-02 DAV: 4 -0.670953158044E+03 0.17178E-05 -0.18651E-05 1344 0.910E-03 115 F= -.68048475E+03 E0= -.68048475E+03 d E =-.323758E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953239690E+03 -0.79928E-04 -0.34521E-02 1536 0.337E-01 0.872E-02 DAV: 2 -0.670953310904E+03 -0.71214E-04 -0.80034E-04 1632 0.504E-02 0.316E-02 DAV: 3 -0.670953307991E+03 0.29128E-05 -0.20318E-05 1504 0.947E-03 116 F= -.68048496E+03 E0= -.68048496E+03 d E =-.214597E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953221315E+03 0.89589E-04 -0.52872E-02 1600 0.417E-01 0.110E-01 DAV: 2 -0.670953323282E+03 -0.10197E-03 -0.11819E-03 1600 0.616E-02 0.419E-02 DAV: 3 -0.670953317459E+03 0.58229E-05 -0.35824E-05 1664 0.121E-02 117 F= -.68048505E+03 E0= -.68048505E+03 d E =-.304696E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953377045E+03 -0.53763E-04 -0.38380E-02 1600 0.347E-01 0.604E-02 DAV: 2 -0.670953440076E+03 -0.63031E-04 -0.76289E-04 1600 0.491E-02 0.279E-02 DAV: 3 -0.670953437501E+03 0.25748E-05 -0.22882E-05 1632 0.964E-03 118 F= -.68048526E+03 E0= -.68048526E+03 d E =-.210855E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953179849E+03 0.26023E-03 -0.14598E-01 1408 0.677E-01 0.117E-01 DAV: 2 -0.670953423412E+03 -0.24356E-03 -0.29382E-03 1632 0.961E-02 0.544E-02 DAV: 3 -0.670953408014E+03 0.15397E-04 -0.85385E-05 1728 0.183E-02 0.320E-02 DAV: 4 -0.670953406937E+03 0.10770E-05 -0.55301E-05 1600 0.149E-02 119 F= -.68048541E+03 E0= -.68048541E+03 d E =-.357015E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953432548E+03 -0.24534E-04 -0.54302E-03 1568 0.131E-01 0.198E-02 DAV: 2 -0.670953443008E+03 -0.10460E-04 -0.10983E-04 1632 0.185E-02 0.102E-02 DAV: 3 -0.670953442500E+03 0.50831E-06 -0.90100E-07 1152 0.308E-03 120 F= -.68048541E+03 E0= -.68048541E+03 d E =-.358560E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.670953485744E+03 -0.42735E-04 -0.15508E-02 1600 0.224E-01 0.696E-02 DAV: 2 -0.670953519954E+03 -0.34210E-04 -0.41323E-04 1664 0.353E-02 0.231E-02 DAV: 3 -0.670953515263E+03 0.46906E-05 -0.10491E-05 1376 0.766E-03 121 F= -.68048553E+03 E0= -.68048553E+03 d E =-.120513E-03