N E dE d eps ncg rms rms(c)
DAV: 1 0.191564585506E+05 0.19156E+05 -0.14021E+06 4552 0.108E+03
DAV: 2 -0.512629556041E+04 -0.24283E+05 -0.23355E+05 5896 0.286E+02
DAV: 3 -0.762770309610E+04 -0.25014E+04 -0.24659E+04 5352 0.952E+01
DAV: 4 -0.770741398368E+04 -0.79711E+02 -0.79231E+02 5656 0.181E+01
DAV: 5 -0.771015456206E+04 -0.27406E+01 -0.27356E+01 5920 0.317E+00 0.138E+02
DAV: 6 -0.725773442042E+04 0.45242E+03 -0.83569E+02 5248 0.206E+01 0.802E+01
DAV: 7 -0.720649496897E+04 0.51239E+02 -0.37204E+02 6144 0.195E+01 0.552E+01
DAV: 8 -0.716507579944E+04 0.41419E+02 -0.14518E+02 6064 0.171E+01 0.324E+01
DAV: 9 -0.715070749351E+04 0.14368E+02 -0.11406E+02 6088 0.109E+01 0.206E+01
DAV: 10 -0.714842003461E+04 0.22875E+01 -0.50478E+01 5568 0.611E+00 0.149E+01
DAV: 11 -0.714774002481E+04 0.68001E+00 -0.10305E+01 5664 0.380E+00 0.125E+01
DAV: 12 -0.714650994533E+04 0.12301E+01 -0.14796E+01 5776 0.310E+00 0.850E+00
DAV: 13 -0.714630503812E+04 0.20491E+00 -0.68130E+00 5728 0.223E+00 0.595E+00
DAV: 14 -0.714588330396E+04 0.42173E+00 -0.37451E+00 5568 0.157E+00 0.465E+00
DAV: 15 -0.714567576853E+04 0.20754E+00 -0.24749E+00 5600 0.968E-01 0.404E+00
DAV: 16 -0.714561548970E+04 0.60279E-01 -0.23885E+00 6056 0.651E-01 0.227E+00
DAV: 17 -0.714556470567E+04 0.50784E-01 -0.28227E-01 5640 0.454E-01 0.164E+00
DAV: 18 -0.714557617657E+04 -0.11471E-01 -0.22418E-01 5576 0.328E-01 0.137E+00
DAV: 19 -0.714557399098E+04 0.21856E-02 -0.15716E-01 5064 0.257E-01 0.813E-01
DAV: 20 -0.714558620054E+04 -0.12210E-01 -0.55971E-02 5248 0.183E-01 0.122E+00
DAV: 21 -0.714558756465E+04 -0.13641E-02 -0.10050E-01 5248 0.148E-01 0.689E-01
DAV: 22 -0.714559250836E+04 -0.49437E-02 -0.15045E-02 5104 0.107E-01 0.389E-01
DAV: 23 -0.714559745822E+04 -0.49499E-02 -0.10151E-02 5184 0.791E-02 0.334E-01
DAV: 24 -0.714560069419E+04 -0.32360E-02 -0.10535E-02 5104 0.640E-02 0.236E-01
DAV: 25 -0.714560542507E+04 -0.47309E-02 -0.60059E-03 5160 0.549E-02 0.192E-01
DAV: 26 -0.714560912276E+04 -0.36977E-02 -0.30002E-03 5216 0.448E-02 0.110E-01
DAV: 27 -0.714561127294E+04 -0.21502E-02 -0.12702E-03 5384 0.304E-02 0.101E-01
DAV: 28 -0.714561274776E+04 -0.14748E-02 -0.58572E-04 5256 0.213E-02 0.538E-02
DAV: 29 -0.714561366875E+04 -0.92099E-03 -0.30124E-04 5392 0.145E-02 0.493E-02
DAV: 30 -0.714561431092E+04 -0.64217E-03 -0.22473E-04 5336 0.111E-02 0.445E-02
DAV: 31 -0.714561465694E+04 -0.34601E-03 -0.16929E-04 4736 0.829E-03 0.266E-02
DAV: 32 -0.714561490525E+04 -0.24832E-03 -0.59656E-05 4392 0.553E-03 0.181E-02
DAV: 33 -0.714561504194E+04 -0.13669E-03 -0.27757E-05 3800 0.416E-03 0.115E-02
DAV: 34 -0.714561513894E+04 -0.96994E-04 -0.14112E-05 3664 0.299E-03 0.754E-03
DAV: 35 -0.714561519460E+04 -0.55661E-04 -0.70425E-06 3584 0.207E-03 0.637E-03
DAV: 36 -0.714561523462E+04 -0.40025E-04 -0.43339E-06 3528 0.157E-03 0.446E-03
DAV: 37 -0.714561526178E+04 -0.27153E-04 -0.34010E-06 3504 0.119E-03 0.465E-03
DAV: 38 -0.714561527658E+04 -0.14801E-04 -0.19463E-06 3464 0.938E-04 0.226E-03
DAV: 39 -0.714561528756E+04 -0.10986E-04 -0.12788E-06 3440 0.726E-04 0.179E-03
DAV: 40 -0.714561529209E+04 -0.45262E-05 -0.73269E-07 3488 0.525E-04
1 T= 773. E= -.70357740E+04 F= -.71456153E+04 E0= -.71456125E+04 EK= 0.10981E+03 SP= 0.00E+00 SK= 0.34E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.705381626551E+04 0.91799E+02 -0.15714E+04 4544 0.930E+01 0.471E+01
DAV: 2 -0.708883067429E+04 -0.35014E+02 -0.55560E+02 5496 0.165E+01 0.303E+01
DAV: 3 -0.708363156069E+04 0.51991E+01 -0.43697E+01 5664 0.613E+00 0.198E+01
DAV: 4 -0.708172132956E+04 0.19102E+01 -0.28524E+01 6048 0.487E+00 0.140E+01
DAV: 5 -0.708140157857E+04 0.31975E+00 -0.15842E+01 5808 0.324E+00 0.881E+00
DAV: 6 -0.708041095661E+04 0.99062E+00 -0.61042E+00 5864 0.214E+00 0.401E+00
DAV: 7 -0.708027363968E+04 0.13732E+00 -0.31688E+00 5440 0.129E+00 0.287E+00
DAV: 8 -0.708027217402E+04 0.14657E-02 -0.22715E+00 5656 0.910E-01 0.244E+00
DAV: 9 -0.708018051518E+04 0.91659E-01 -0.58098E-01 5592 0.560E-01 0.122E+00
DAV: 10 -0.708018044094E+04 0.74234E-04 -0.13950E-01 5432 0.337E-01 0.859E-01
DAV: 11 -0.708017485353E+04 0.55874E-02 -0.62607E-02 5240 0.228E-01 0.505E-01
DAV: 12 -0.708017384190E+04 0.10116E-02 -0.33567E-02 5208 0.129E-01 0.345E-01
DAV: 13 -0.708017300749E+04 0.83440E-03 -0.12344E-02 5304 0.834E-02 0.214E-01
DAV: 14 -0.708017276654E+04 0.24095E-03 -0.47385E-03 5320 0.566E-02 0.121E-01
DAV: 15 -0.708017275873E+04 0.78064E-05 -0.13442E-03 5272 0.335E-02 0.712E-02
DAV: 16 -0.708017285008E+04 -0.91350E-04 -0.45715E-04 5328 0.206E-02 0.498E-02
DAV: 17 -0.708017293505E+04 -0.84971E-04 -0.20294E-04 5272 0.147E-02 0.372E-02
DAV: 18 -0.708017301490E+04 -0.79849E-04 -0.10259E-04 5280 0.109E-02 0.225E-02
DAV: 19 -0.708017310128E+04 -0.86377E-04 -0.68108E-05 4608 0.793E-03 0.160E-02
DAV: 20 -0.708017316179E+04 -0.60512E-04 -0.43768E-05 3824 0.532E-03 0.117E-02
DAV: 21 -0.708017321432E+04 -0.52532E-04 -0.19232E-05 3592 0.399E-03 0.722E-03
DAV: 22 -0.708017326719E+04 -0.52869E-04 -0.10755E-05 3608 0.330E-03 0.451E-03
DAV: 23 -0.708017329839E+04 -0.31193E-04 -0.67438E-06 3544 0.211E-03 0.316E-03
DAV: 24 -0.708017331606E+04 -0.17676E-04 -0.31238E-06 3496 0.131E-03 0.223E-03
DAV: 25 -0.708017333034E+04 -0.14273E-04 -0.18308E-06 3432 0.954E-04 0.145E-03
DAV: 26 -0.708017333786E+04 -0.75222E-05 -0.93564E-07 3440 0.622E-04
2 T= 5435. E= -.62846458E+04 F= -.70801733E+04 E0= -.70802114E+04 EK= 0.77205E+03 SP= 0.71E+00 SK= 0.23E+02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623440945850E+04 0.84576E+03 -0.44266E+04 5520 0.175E+02 0.140E+02
DAV: 2 -0.658996171951E+04 -0.35555E+03 -0.40540E+03 5352 0.450E+01 0.772E+01
DAV: 3 -0.655570290619E+04 0.34259E+02 -0.36542E+02 5576 0.192E+01 0.538E+01
DAV: 4 -0.653789532516E+04 0.17808E+02 -0.96811E+01 5608 0.116E+01 0.423E+01
DAV: 5 -0.654426759586E+04 -0.63723E+01 -0.68607E+01 5744 0.894E+00 0.349E+01
DAV: 6 -0.653018171016E+04 0.14086E+02 -0.39736E+01 5624 0.670E+00 0.217E+01
DAV: 7 -0.653002978088E+04 0.15193E+00 -0.21814E+01 5664 0.495E+00 0.183E+01
DAV: 8 -0.652737716837E+04 0.26526E+01 -0.11858E+01 5552 0.313E+00 0.143E+01
DAV: 9 -0.652586859187E+04 0.15086E+01 -0.61390E+00 5536 0.178E+00 0.101E+01
DAV: 10 -0.652548939508E+04 0.37920E+00 -0.32687E+00 5584 0.139E+00 0.104E+01
DAV: 11 -0.652526437101E+04 0.22502E+00 -0.28818E+00 5608 0.110E+00 0.814E+00
DAV: 12 -0.652496757615E+04 0.29679E+00 -0.24043E+00 5648 0.814E-01 0.591E+00
DAV: 13 -0.652499904838E+04 -0.31472E-01 -0.18944E+00 5592 0.557E-01 0.724E+00
DAV: 14 -0.652485251359E+04 0.14653E+00 -0.86383E-01 5544 0.412E-01 0.466E+00
DAV: 15 -0.652478014027E+04 0.72373E-01 -0.65879E-01 5528 0.338E-01 0.317E+00
DAV: 16 -0.652477256145E+04 0.75788E-02 -0.45771E-01 5328 0.295E-01 0.269E+00
DAV: 17 -0.652474048144E+04 0.32080E-01 -0.27503E-01 5160 0.238E-01 0.157E+00
DAV: 18 -0.652473986515E+04 0.61629E-03 -0.16106E-01 5088 0.169E-01 0.138E+00
DAV: 19 -0.652473775830E+04 0.21068E-02 -0.93882E-02 5128 0.128E-01 0.113E+00
DAV: 20 -0.652473241454E+04 0.53438E-02 -0.58279E-02 5048 0.951E-02 0.675E-01
DAV: 21 -0.652473249762E+04 -0.83081E-04 -0.20748E-02 5120 0.672E-02 0.556E-01
DAV: 22 -0.652473207276E+04 0.42486E-03 -0.92077E-03 5264 0.474E-02 0.338E-01
DAV: 23 -0.652473252252E+04 -0.44975E-03 -0.66939E-03 5216 0.436E-02 0.307E-01
DAV: 24 -0.652473276144E+04 -0.23893E-03 -0.55154E-03 5264 0.356E-02 0.243E-01
DAV: 25 -0.652473296961E+04 -0.20816E-03 -0.25172E-03 5264 0.304E-02 0.166E-01
DAV: 26 -0.652473318388E+04 -0.21428E-03 -0.14106E-03 5280 0.258E-02 0.149E-01
DAV: 27 -0.652473330599E+04 -0.12211E-03 -0.73183E-04 5216 0.207E-02 0.918E-02
DAV: 28 -0.652473352798E+04 -0.22199E-03 -0.79830E-04 5304 0.162E-02 0.120E-01
DAV: 29 -0.652473361478E+04 -0.86796E-04 -0.79872E-04 5256 0.121E-02 0.859E-02
DAV: 30 -0.652473375027E+04 -0.13549E-03 -0.32310E-04 4760 0.103E-02 0.568E-02
DAV: 31 -0.652473386088E+04 -0.11061E-03 -0.17042E-04 4640 0.838E-03 0.436E-02
DAV: 32 -0.652473395259E+04 -0.91707E-04 -0.88177E-05 4088 0.626E-03 0.285E-02
DAV: 33 -0.652473402979E+04 -0.77208E-04 -0.42612E-05 3680 0.427E-03 0.203E-02
DAV: 34 -0.652473408270E+04 -0.52906E-04 -0.20743E-05 3608 0.300E-03 0.166E-02
DAV: 35 -0.652473411889E+04 -0.36193E-04 -0.12196E-05 3536 0.205E-03 0.143E-02
DAV: 36 -0.652473415072E+04 -0.31831E-04 -0.56831E-06 3496 0.155E-03 0.989E-03
DAV: 37 -0.652473417577E+04 -0.25046E-04 -0.51231E-06 3456 0.132E-03 0.802E-03
DAV: 38 -0.652473419773E+04 -0.21960E-04 -0.42351E-06 3448 0.116E-03 0.680E-03
DAV: 39 -0.652473421519E+04 -0.17463E-04 -0.29388E-06 3416 0.911E-04 0.567E-03
DAV: 40 -0.652473422504E+04 -0.98482E-05 -0.18017E-06 3376 0.733E-04
3 T= 31123. E= 0.51474299E+03 F= -.65247342E+04 E0= -.65245270E+04 EK= 0.44212E+04 SP= 0.17E+02 SK= 0.26E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.595788050269E+04 0.56685E+03 -0.54821E+04 5176 0.179E+02 0.156E+02
DAV: 2 -0.628161534196E+04 -0.32373E+03 -0.49352E+03 5480 0.498E+01 0.997E+01
DAV: 3 -0.620289820136E+04 0.78717E+02 -0.50782E+02 5488 0.234E+01 0.737E+01
DAV: 4 -0.618926042646E+04 0.13638E+02 -0.13962E+02 5272 0.149E+01 0.592E+01
DAV: 5 -0.619874454852E+04 -0.94841E+01 -0.65420E+01 5760 0.132E+01 0.547E+01
DAV: 6 -0.618422001329E+04 0.14525E+02 -0.52057E+01 5928 0.113E+01 0.374E+01
DAV: 7 -0.617514411092E+04 0.90759E+01 -0.39300E+01 5632 0.915E+00 0.288E+01
DAV: 8 -0.616347628775E+04 0.11668E+02 -0.22151E+01 5344 0.596E+00 0.185E+01
DAV: 9 -0.616149538545E+04 0.19809E+01 -0.13243E+01 5440 0.367E+00 0.153E+01
DAV: 10 -0.616022618092E+04 0.12692E+01 -0.67980E+00 5536 0.255E+00 0.131E+01
DAV: 11 -0.615940929343E+04 0.81689E+00 -0.44161E+00 5448 0.163E+00 0.102E+01
DAV: 12 -0.615960319507E+04 -0.19390E+00 -0.36048E+00 5624 0.122E+00 0.975E+00
DAV: 13 -0.615907088421E+04 0.53231E+00 -0.22625E+00 5600 0.108E+00 0.754E+00
DAV: 14 -0.615893994062E+04 0.13094E+00 -0.15573E+00 5512 0.819E-01 0.754E+00
DAV: 15 -0.615881203413E+04 0.12791E+00 -0.10105E+00 5432 0.517E-01 0.502E+00
DAV: 16 -0.615876356032E+04 0.48474E-01 -0.60999E-01 5504 0.419E-01 0.440E+00
DAV: 17 -0.615869148492E+04 0.72075E-01 -0.53514E-01 5392 0.353E-01 0.274E+00
DAV: 18 -0.615866887031E+04 0.22615E-01 -0.20186E-01 5312 0.234E-01 0.164E+00
DAV: 19 -0.615866568232E+04 0.31880E-02 -0.92169E-02 5248 0.163E-01 0.107E+00
DAV: 20 -0.615866814447E+04 -0.24621E-02 -0.42455E-02 5256 0.114E-01 0.841E-01
DAV: 21 -0.615867073829E+04 -0.25938E-02 -0.18956E-02 5152 0.922E-02 0.651E-01
DAV: 22 -0.615867280201E+04 -0.20637E-02 -0.13169E-02 5136 0.843E-02 0.497E-01
DAV: 23 -0.615867533583E+04 -0.25338E-02 -0.85894E-03 5096 0.600E-02 0.478E-01
DAV: 24 -0.615867712214E+04 -0.17863E-02 -0.58043E-03 5168 0.363E-02 0.346E-01
DAV: 25 -0.615867828206E+04 -0.11599E-02 -0.30519E-03 5224 0.295E-02 0.213E-01
DAV: 26 -0.615867949970E+04 -0.12176E-02 -0.17581E-03 5080 0.269E-02 0.162E-01
DAV: 27 -0.615868052847E+04 -0.10288E-02 -0.98358E-04 5136 0.212E-02 0.134E-01
DAV: 28 -0.615868125662E+04 -0.72816E-03 -0.53902E-04 5120 0.153E-02 0.108E-01
DAV: 29 -0.615868184780E+04 -0.59118E-03 -0.40108E-04 5120 0.111E-02 0.887E-02
DAV: 30 -0.615868232836E+04 -0.48056E-03 -0.30458E-04 4840 0.944E-03 0.642E-02
DAV: 31 -0.615868268597E+04 -0.35761E-03 -0.15437E-04 4576 0.655E-03 0.432E-02
DAV: 32 -0.615868294841E+04 -0.26244E-03 -0.91559E-05 4144 0.539E-03 0.318E-02
DAV: 33 -0.615868318679E+04 -0.23838E-03 -0.65857E-05 3976 0.461E-03 0.289E-02