N E dE d eps ncg rms rms(c)
DAV: 1 0.300334096457E+04 0.30033E+04 -0.23165E+05 2520 0.122E+03
DAV: 2 -0.621087949488E+03 -0.36244E+04 -0.35487E+04 3060 0.318E+02
DAV: 3 -0.878485745407E+03 -0.25740E+03 -0.25623E+03 2880 0.927E+01
DAV: 4 -0.883170244048E+03 -0.46845E+01 -0.46688E+01 3090 0.130E+01
DAV: 5 -0.883278820942E+03 -0.10858E+00 -0.10844E+00 2940 0.187E+00 0.795E+01
DAV: 6 -0.781403407678E+03 0.10188E+03 -0.42507E+02 2820 0.342E+01 0.376E+01
DAV: 7 -0.780613600901E+03 0.78981E+00 -0.14865E+01 3270 0.673E+00 0.144E+01
DAV: 8 -0.780452456056E+03 0.16114E+00 -0.12302E+00 3000 0.263E+00 0.600E+00
DAV: 9 -0.780532921504E+03 -0.80465E-01 -0.42372E-01 3165 0.182E+00 0.114E+00
DAV: 10 -0.780531995300E+03 0.92620E-03 -0.52069E-02 3165 0.670E-01 0.812E-01
DAV: 11 -0.780538472813E+03 -0.64775E-02 -0.49574E-02 3090 0.604E-01 0.594E-01
DAV: 12 -0.780538261587E+03 0.21123E-03 -0.12260E-02 3375 0.337E-01 0.297E-01
DAV: 13 -0.780539092229E+03 -0.83064E-03 -0.28464E-03 2970 0.178E-01 0.166E-01
DAV: 14 -0.780539262461E+03 -0.17023E-03 -0.11708E-03 2970 0.919E-02 0.632E-02
DAV: 15 -0.780539301782E+03 -0.39321E-04 -0.31583E-04 3030 0.498E-02 0.410E-02
DAV: 16 -0.780539292969E+03 0.88125E-05 -0.80366E-05 3075 0.253E-02
1 T= 565. E= -.77272727E+03 F= -.78053929E+03 E0= -.78056106E+03 EK= 0.78120E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780786355611E+03 -0.24705E+00 -0.17548E+02 2730 0.274E+01 0.484E+00
DAV: 2 -0.781069388875E+03 -0.28303E+00 -0.48775E+00 2985 0.416E+00 0.233E+00
DAV: 3 -0.780987863676E+03 0.81525E-01 -0.20708E-01 2970 0.109E+00 0.138E+00
DAV: 4 -0.780966212533E+03 0.21651E-01 -0.93777E-02 2985 0.827E-01 0.556E-01
DAV: 5 -0.780965858089E+03 0.35444E-03 -0.22174E-02 3210 0.411E-01 0.359E-01
DAV: 6 -0.780964939228E+03 0.91886E-03 -0.51598E-03 3135 0.214E-01 0.190E-01
DAV: 7 -0.780964619962E+03 0.31927E-03 -0.11227E-03 3000 0.887E-02 0.113E-01
DAV: 8 -0.780964380808E+03 0.23915E-03 -0.35597E-04 3180 0.782E-02 0.494E-02
DAV: 9 -0.780964292863E+03 0.87944E-04 -0.23671E-04 3510 0.687E-02 0.229E-02
DAV: 10 -0.780964278768E+03 0.14096E-04 -0.13565E-04 3000 0.342E-02 0.205E-02
DAV: 11 -0.780964269445E+03 0.93231E-05 -0.13396E-05 2055 0.131E-02
2 T= 600. E= -.77266379E+03 F= -.78096427E+03 E0= -.78098614E+03 EK= 0.83005E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780460911767E+03 0.50337E+00 -0.16492E+02 2520 0.271E+01 0.430E+00
DAV: 2 -0.780761695417E+03 -0.30078E+00 -0.40509E+00 3000 0.391E+00 0.180E+00
DAV: 3 -0.780705990380E+03 0.55705E-01 -0.12182E-01 3000 0.920E-01 0.104E+00
DAV: 4 -0.780686765880E+03 0.19225E-01 -0.74737E-02 2985 0.783E-01 0.366E-01
DAV: 5 -0.780686371120E+03 0.39476E-03 -0.21998E-02 3090 0.383E-01 0.294E-01
DAV: 6 -0.780685695072E+03 0.67605E-03 -0.44180E-03 2955 0.177E-01 0.173E-01
DAV: 7 -0.780685228863E+03 0.46621E-03 -0.49767E-04 3135 0.941E-02 0.974E-02
DAV: 8 -0.780684842676E+03 0.38619E-03 -0.30478E-04 3360 0.113E-01 0.299E-02
DAV: 9 -0.780684779475E+03 0.63201E-04 -0.45873E-04 3120 0.724E-02 0.255E-02
DAV: 10 -0.780684757077E+03 0.22398E-04 -0.10007E-04 2955 0.328E-02 0.259E-02
DAV: 11 -0.780684743357E+03 0.13720E-04 -0.10632E-05 1980 0.178E-02 0.152E-02
DAV: 12 -0.780684730725E+03 0.12632E-04 -0.25267E-05 2355 0.305E-02 0.793E-03
DAV: 13 -0.780684732146E+03 -0.14202E-05 -0.23658E-05 1950 0.101E-02
3 T= 593. E= -.77248079E+03 F= -.78068473E+03 E0= -.78069569E+03 EK= 0.82039E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780757956346E+03 -0.73226E-01 -0.17169E+02 2520 0.277E+01 0.461E+00
DAV: 2 -0.781092622936E+03 -0.33467E+00 -0.42941E+00 3000 0.404E+00 0.176E+00
DAV: 3 -0.781037548246E+03 0.55075E-01 -0.11290E-01 3000 0.924E-01 0.102E+00
DAV: 4 -0.781019381439E+03 0.18167E-01 -0.83477E-02 2985 0.765E-01 0.325E-01
DAV: 5 -0.781019813940E+03 -0.43250E-03 -0.19903E-02 3015 0.341E-01 0.285E-01
DAV: 6 -0.781019599134E+03 0.21481E-03 -0.36084E-03 2985 0.146E-01 0.159E-01
DAV: 7 -0.781019432307E+03 0.16683E-03 -0.35159E-04 3000 0.623E-02 0.976E-02
DAV: 8 -0.781019300813E+03 0.13149E-03 -0.20192E-04 3030 0.655E-02 0.286E-02
DAV: 9 -0.781019282661E+03 0.18152E-04 -0.17027E-04 3225 0.390E-02 0.170E-02
DAV: 10 -0.781019273781E+03 0.88791E-05 -0.34476E-05 2445 0.198E-02
4 T= 598. E= -.77275525E+03 F= -.78101927E+03 E0= -.78103028E+03 EK= 0.82640E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780637701766E+03 0.38158E+00 -0.17292E+02 2520 0.276E+01 0.471E+00
DAV: 2 -0.780951167753E+03 -0.31347E+00 -0.44303E+00 3000 0.401E+00 0.204E+00
DAV: 3 -0.780886382884E+03 0.64785E-01 -0.15550E-01 3000 0.932E-01 0.114E+00
DAV: 4 -0.780868309186E+03 0.18074E-01 -0.77730E-02 2985 0.709E-01 0.327E-01
DAV: 5 -0.780868620096E+03 -0.31091E-03 -0.17711E-02 3015 0.339E-01 0.249E-01
DAV: 6 -0.780868506597E+03 0.11350E-03 -0.27183E-03 2985 0.126E-01 0.148E-01
DAV: 7 -0.780868282208E+03 0.22439E-03 -0.29928E-04 3030 0.642E-02 0.924E-02
DAV: 8 -0.780868121502E+03 0.16071E-03 -0.21894E-04 3150 0.781E-02 0.294E-02
DAV: 9 -0.780868077029E+03 0.44473E-04 -0.20396E-04 3330 0.556E-02 0.192E-02
DAV: 10 -0.780868062493E+03 0.14536E-04 -0.10010E-04 2940 0.344E-02 0.168E-02
DAV: 11 -0.780868046183E+03 0.16309E-04 -0.84903E-06 2025 0.243E-02 0.113E-02
DAV: 12 -0.780868031332E+03 0.14851E-04 -0.22725E-05 2355 0.376E-02 0.581E-03
DAV: 13 -0.780868032195E+03 -0.86262E-06 -0.45696E-05 2685 0.201E-02
5 T= 558. E= -.77315570E+03 F= -.78086803E+03 E0= -.78088192E+03 EK= 0.77123E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779744650075E+03 0.11234E+01 -0.15891E+02 2520 0.266E+01 0.431E+00
DAV: 2 -0.780022039175E+03 -0.27739E+00 -0.38848E+00 3000 0.385E+00 0.180E+00
DAV: 3 -0.779964598824E+03 0.57440E-01 -0.12970E-01 3000 0.925E-01 0.101E+00
DAV: 4 -0.779944250475E+03 0.20348E-01 -0.67150E-02 3015 0.816E-01 0.336E-01
DAV: 5 -0.779943707083E+03 0.54339E-03 -0.26946E-02 3015 0.438E-01 0.303E-01
DAV: 6 -0.779942826969E+03 0.88011E-03 -0.39866E-03 2985 0.169E-01 0.201E-01
DAV: 7 -0.779941860235E+03 0.96673E-03 -0.41047E-04 3360 0.126E-01 0.127E-01
DAV: 8 -0.779940947236E+03 0.91300E-03 -0.82056E-04 3645 0.189E-01 0.633E-02
DAV: 9 -0.779940816173E+03 0.13106E-03 -0.99900E-04 3000 0.979E-02 0.575E-02
DAV: 10 -0.779940766404E+03 0.49769E-04 -0.22661E-04 2970 0.363E-02 0.415E-02
DAV: 11 -0.779940686825E+03 0.79579E-04 -0.74392E-05 2955 0.473E-02 0.252E-02
DAV: 12 -0.779940662885E+03 0.23940E-04 -0.65504E-05 2940 0.299E-02 0.145E-02
DAV: 13 -0.779940659677E+03 0.32076E-05 -0.42093E-05 2805 0.217E-02
6 T= 514. E= -.77282927E+03 F= -.77994066E+03 E0= -.77998027E+03 EK= 0.71114E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780117245170E+03 -0.17658E+00 -0.16748E+02 2610 0.269E+01 0.441E+00
DAV: 2 -0.780440189206E+03 -0.32294E+00 -0.47879E+00 3000 0.402E+00 0.226E+00
DAV: 3 -0.780370561459E+03 0.69628E-01 -0.17188E-01 2955 0.959E-01 0.133E+00
DAV: 4 -0.780353418311E+03 0.17143E-01 -0.10333E-01 3015 0.723E-01 0.604E-01
DAV: 5 -0.780350255455E+03 0.31629E-02 -0.34988E-02 3030 0.421E-01 0.285E-01
DAV: 6 -0.780349972538E+03 0.28292E-03 -0.59611E-03 2985 0.207E-01 0.186E-01
DAV: 7 -0.780349764265E+03 0.20827E-03 -0.15944E-03 3000 0.100E-01 0.108E-01
DAV: 8 -0.780349659718E+03 0.10455E-03 -0.22208E-04 3000 0.493E-02 0.672E-02
DAV: 9 -0.780349579763E+03 0.79955E-04 -0.20632E-04 3090 0.599E-02 0.235E-02
DAV: 10 -0.780349564141E+03 0.15622E-04 -0.12773E-04 3315 0.356E-02 0.163E-02
DAV: 11 -0.780349552693E+03 0.11447E-04 -0.24028E-05 2205 0.180E-02 0.111E-02
DAV: 12 -0.780349537026E+03 0.15667E-04 0.16668E-07 2100 0.265E-02 0.751E-03
DAV: 13 -0.780349530638E+03 0.63878E-05 -0.22058E-05 2670 0.241E-02
7 T= 536. E= -.77294246E+03 F= -.78034953E+03 E0= -.78038701E+03 EK= 0.74071E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779634866385E+03 0.71467E+00 -0.15974E+02 2520 0.266E+01 0.404E+00
DAV: 2 -0.779951900105E+03 -0.31703E+00 -0.41169E+00 3000 0.388E+00 0.177E+00
DAV: 3 -0.779903658632E+03 0.48241E-01 -0.11176E-01 3000 0.804E-01 0.103E+00
DAV: 4 -0.779887407619E+03 0.16251E-01 -0.61820E-02 2985 0.695E-01 0.413E-01
DAV: 5 -0.779886310219E+03 0.10974E-02 -0.18601E-02 3015 0.350E-01 0.254E-01
DAV: 6 -0.779886058133E+03 0.25209E-03 -0.45794E-03 2985 0.170E-01 0.162E-01
DAV: 7 -0.779885904573E+03 0.15356E-03 -0.10262E-03 3105 0.871E-02 0.961E-02
DAV: 8 -0.779885806335E+03 0.98238E-04 -0.22395E-04 3150 0.496E-02 0.537E-02
DAV: 9 -0.779885742137E+03 0.64197E-04 -0.13212E-04 3075 0.497E-02 0.196E-02
DAV: 10 -0.779885733350E+03 0.87869E-05 -0.99672E-05 3015 0.293E-02
8 T= 530. E= -.77254944E+03 F= -.77988573E+03 E0= -.77991699E+03 EK= 0.73363E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779910953412E+03 -0.25211E-01 -0.15425E+02 2520 0.262E+01 0.415E+00
DAV: 2 -0.780191926044E+03 -0.28097E+00 -0.37867E+00 3000 0.391E+00 0.166E+00
DAV: 3 -0.780144428450E+03 0.47498E-01 -0.11406E-01 2985 0.882E-01 0.101E+00
DAV: 4 -0.780129406796E+03 0.15022E-01 -0.10774E-01 3015 0.797E-01 0.525E-01
DAV: 5 -0.780126285039E+03 0.31218E-02 -0.22239E-02 3120 0.382E-01 0.298E-01
DAV: 6 -0.780126027679E+03 0.25736E-03 -0.76245E-03 2985 0.204E-01 0.177E-01
DAV: 7 -0.780125926636E+03 0.10104E-03 -0.13681E-03 3045 0.900E-02 0.109E-01
DAV: 8 -0.780125849391E+03 0.77245E-04 -0.24216E-04 3000 0.445E-02 0.507E-02
DAV: 9 -0.780125816344E+03 0.33047E-04 -0.13277E-04 3075 0.394E-02 0.159E-02
DAV: 10 -0.780125815881E+03 0.46236E-06 -0.63039E-05 2955 0.203E-02
9 T= 567. E= -.77228928E+03 F= -.78012582E+03 E0= -.78015664E+03 EK= 0.78365E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780469317497E+03 -0.34350E+00 -0.17176E+02 2520 0.276E+01 0.465E+00
DAV: 2 -0.780794763034E+03 -0.32545E+00 -0.44529E+00 3000 0.410E+00 0.197E+00
DAV: 3 -0.780735830387E+03 0.58933E-01 -0.12739E-01 3000 0.100E+00 0.120E+00
DAV: 4 -0.780721455999E+03 0.14374E-01 -0.68198E-02 3165 0.796E-01 0.775E-01
DAV: 5 -0.780711624199E+03 0.98318E-02 -0.28358E-02 3060 0.504E-01 0.268E-01
DAV: 6 -0.780711664846E+03 -0.40646E-04 -0.14247E-02 2955 0.293E-01 0.231E-01
DAV: 7 -0.780711221201E+03 0.44364E-03 -0.26767E-03 3060 0.128E-01 0.142E-01
DAV: 8 -0.780710956433E+03 0.26477E-03 -0.30082E-04 3090 0.636E-02 0.919E-02
DAV: 9 -0.780710698093E+03 0.25834E-03 -0.28061E-04 3180 0.880E-02 0.283E-02
DAV: 10 -0.780710694167E+03 0.39265E-05 -0.26613E-04 3015 0.396E-02 0.243E-02
DAV: 11 -0.780710689317E+03 0.48499E-05 -0.33177E-05 2385 0.135E-02
10 T= 629. E= -.77200950E+03 F= -.78071069E+03 E0= -.78074605E+03 EK= 0.87012E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779817211827E+03 0.89348E+00 -0.18897E+02 2520 0.288E+01 0.521E+00
DAV: 2 -0.780090935712E+03 -0.27372E+00 -0.49386E+00 3000 0.438E+00 0.246E+00
DAV: 3 -0.780002662221E+03 0.88273E-01 -0.22888E-01 3000 0.126E+00 0.140E+00
DAV: 4 -0.779985996264E+03 0.16666E-01 -0.12175E-01 3015 0.874E-01 0.757E-01
DAV: 5 -0.779978194800E+03 0.78015E-02 -0.27270E-02 3045 0.485E-01 0.303E-01
DAV: 6 -0.779978568864E+03 -0.37406E-03 -0.13430E-02 2955 0.278E-01 0.238E-01
DAV: 7 -0.779978142816E+03 0.42605E-03 -0.27425E-03 3105 0.121E-01 0.131E-01
DAV: 8 -0.779978031780E+03 0.11104E-03 -0.44756E-04 2985 0.517E-02 0.851E-02
DAV: 9 -0.779977920093E+03 0.11169E-03 -0.29356E-04 3000 0.547E-02 0.259E-02
DAV: 10 -0.779977903591E+03 0.16503E-04 -0.12117E-04 3285 0.348E-02 0.174E-02
DAV: 11 -0.779977893530E+03 0.10061E-04 -0.36505E-05 2805 0.208E-02 0.114E-02
DAV: 12 -0.779977884457E+03 0.90721E-05 -0.45222E-06 2010 0.189E-02
11 T= 615. E= -.77146660E+03 F= -.77997788E+03 E0= -.78001107E+03 EK= 0.85113E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780655146015E+03 -0.67725E+00 -0.19224E+02 2535 0.292E+01 0.505E+00
DAV: 2 -0.781009609119E+03 -0.35446E+00 -0.52949E+00 3000 0.434E+00 0.231E+00
DAV: 3 -0.780932074979E+03 0.77534E-01 -0.18692E-01 2985 0.103E+00 0.134E+00
DAV: 4 -0.780909788828E+03 0.22286E-01 -0.99372E-02 2970 0.823E-01 0.412E-01
DAV: 5 -0.780909880378E+03 -0.91550E-04 -0.21851E-02 3075 0.388E-01 0.290E-01
DAV: 6 -0.780909716605E+03 0.16377E-03 -0.41812E-03 2970 0.152E-01 0.176E-01
DAV: 7 -0.780909463404E+03 0.25320E-03 -0.38163E-04 3030 0.691E-02 0.110E-01
DAV: 8 -0.780909296648E+03 0.16676E-03 -0.29674E-04 3210 0.733E-02 0.411E-02
DAV: 9 -0.780909244371E+03 0.52277E-04 -0.14910E-04 3345 0.502E-02 0.203E-02
DAV: 10 -0.780909234274E+03 0.10097E-04 -0.95025E-05 2970 0.277E-02 0.163E-02
DAV: 11 -0.780909224559E+03 0.97147E-05 -0.43233E-06 1965 0.146E-02
12 T= 641. E= -.77204337E+03 F= -.78090922E+03 E0= -.78093874E+03 EK= 0.88659E+01 SP= 0.00E+00 SK= 0.00E+00
13 T= 612. E= -.77176303E+03 F= -.78022854E+03 E0= -.78022854E+03 EK= 0.84655E+01 SP= 0.00E+00 SK= 0.00E+00
14 T= 618. E= -.77140869E+03 F= -.77995957E+03 E0= -.77995957E+03 EK= 0.85509E+01 SP= 0.00E+00 SK= 0.00E+00
15 T= 627. E= -.77157507E+03 F= -.78024824E+03 E0= -.78024824E+03 EK= 0.86732E+01 SP= 0.00E+00 SK= 0.00E+00
16 T= 579. E= -.77230951E+03 F= -.78031661E+03 E0= -.78031661E+03 EK= 0.80071E+01 SP= 0.00E+00 SK= 0.00E+00
17 T= 562. E= -.77206502E+03 F= -.77984455E+03 E0= -.77984455E+03 EK= 0.77795E+01 SP= 0.00E+00 SK= 0.00E+00
18 T= 596. E= -.77173747E+03 F= -.77998057E+03 E0= -.77998057E+03 EK= 0.82431E+01 SP= 0.00E+00 SK= 0.00E+00
19 T= 585. E= -.77141504E+03 F= -.77950670E+03 E0= -.77950670E+03 EK= 0.80917E+01 SP= 0.00E+00 SK= 0.00E+00
20 T= 609. E= -.77114324E+03 F= -.77957104E+03 E0= -.77957104E+03 EK= 0.84278E+01 SP= 0.00E+00 SK= 0.00E+00
21 T= 650. E= -.77112954E+03 F= -.78011376E+03 E0= -.78011376E+03 EK= 0.89842E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750232836386E+03 0.30676E+02 -0.78984E+03 2520 0.188E+02
DAV: 2 -0.785440810646E+03 -0.35208E+02 -0.35187E+02 3000 0.343E+01
DAV: 3 -0.785884448323E+03 -0.44364E+00 -0.44352E+00 3000 0.408E+00
DAV: 4 -0.785897849014E+03 -0.13401E-01 -0.13398E-01 3000 0.637E-01 0.159E+01
DAV: 5 -0.780694745429E+03 0.52031E+01 -0.63297E+00 2955 0.681E+00 0.827E+00
DAV: 6 -0.779563665553E+03 0.11311E+01 -0.72890E+00 3000 0.658E+00 0.257E+00
DAV: 7 -0.779618162906E+03 -0.54497E-01 -0.14371E+00 2985 0.285E+00 0.238E+00
DAV: 8 -0.779619901974E+03 -0.17391E-02 -0.14391E-01 2970 0.937E-01 0.125E+00
DAV: 9 -0.779608540119E+03 0.11362E-01 -0.48660E-02 3030 0.641E-01 0.596E-01
DAV: 10 -0.779601972083E+03 0.65680E-02 -0.20883E-02 3150 0.457E-01 0.318E-01
DAV: 11 -0.779601350617E+03 0.62147E-03 -0.20499E-02 2940 0.419E-01 0.278E-01
DAV: 12 -0.779600233595E+03 0.11170E-02 -0.48482E-03 3285 0.209E-01 0.142E-01
DAV: 13 -0.779600024145E+03 0.20945E-03 -0.89856E-04 2940 0.652E-02 0.124E-01
DAV: 14 -0.779599709240E+03 0.31491E-03 -0.12929E-04 3225 0.576E-02 0.122E-01
DAV: 15 -0.779598261680E+03 0.14476E-02 -0.93520E-04 4065 0.194E-01 0.912E-02
DAV: 16 -0.779598268507E+03 -0.68274E-05 -0.81540E-04 2925 0.472E-02 0.815E-02
DAV: 17 -0.779598036705E+03 0.23180E-03 -0.78094E-05 2835 0.327E-02 0.857E-02
DAV: 18 -0.779598938769E+03 -0.90206E-03 -0.27966E-03 2925 0.131E-01 0.196E-01
DAV: 19 -0.779599036806E+03 -0.98037E-04 -0.43547E-04 2925 0.405E-02 0.220E-01
DAV: 20 -0.779598816352E+03 0.22045E-03 -0.63451E-05 2970 0.472E-02 0.237E-01
DAV: 21 -0.779598499135E+03 0.31722E-03 -0.11332E-03 3540 0.170E-01 0.329E-01
DAV: 22 -0.779598141756E+03 0.35738E-03 -0.86051E-04 3000 0.701E-02 0.297E-01
DAV: 23 -0.779598150238E+03 -0.84820E-05 -0.94950E-05 2880 0.188E-02
22 T= 664. E= -.77040881E+03 F= -.77959815E+03 E0= -.77961349E+03 EK= 0.91893E+01 SP= 0.00E+00 SK= 0.00E+00
23 T= 688. E= -.77025483E+03 F= -.77977135E+03 E0= -.77977135E+03 EK= 0.95165E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.778577558855E+03 0.10206E+01 -0.66157E+02 2565 0.543E+01
DAV: 2 -0.780465418016E+03 -0.18879E+01 -0.18872E+01 3000 0.799E+00
DAV: 3 -0.780490541191E+03 -0.25123E-01 -0.25122E-01 2955 0.890E-01
DAV: 4 -0.780491429973E+03 -0.88878E-03 -0.88875E-03 3045 0.151E-01 0.627E+00
DAV: 5 -0.779749108733E+03 0.74232E+00 -0.11058E+00 3075 0.261E+00 0.326E+00
DAV: 6 -0.779594306113E+03 0.15480E+00 -0.95545E-01 3030 0.260E+00 0.106E+00
DAV: 7 -0.779599584491E+03 -0.52784E-02 -0.21918E-01 2970 0.111E+00 0.897E-01
DAV: 8 -0.779596907572E+03 0.26769E-02 -0.23805E-02 2970 0.352E-01 0.503E-01
DAV: 9 -0.779595110723E+03 0.17968E-02 -0.97497E-03 3135 0.247E-01 0.330E-01
DAV: 10 -0.779593562225E+03 0.15485E-02 -0.60623E-03 3420 0.197E-01 0.152E-01
DAV: 11 -0.779593004430E+03 0.55779E-03 -0.19221E-03 3105 0.141E-01 0.734E-02
DAV: 12 -0.779592866212E+03 0.13822E-03 -0.11663E-03 3075 0.104E-01 0.531E-02
DAV: 13 -0.779592812505E+03 0.53707E-04 -0.26066E-04 3060 0.471E-02 0.406E-02
DAV: 14 -0.779592715959E+03 0.96546E-04 -0.65593E-05 2865 0.456E-02 0.187E-02
DAV: 15 -0.779592670918E+03 0.45041E-04 -0.90469E-05 3180 0.501E-02 0.172E-02
DAV: 16 -0.779592664366E+03 0.65519E-05 -0.10642E-04 3000 0.323E-02 0.975E-03
DAV: 17 -0.779592662434E+03 0.19319E-05 -0.18177E-05 1965 0.103E-02
24 T= 688. E= -.77007838E+03 F= -.77959266E+03 E0= -.77961720E+03 EK= 0.95143E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.778991906795E+03 0.60076E+00 -0.18003E+02 2520 0.283E+01 0.436E+00
DAV: 2 -0.779305881407E+03 -0.31397E+00 -0.44868E+00 2970 0.419E+00 0.205E+00
DAV: 3 -0.779251932878E+03 0.53949E-01 -0.17045E-01 3270 0.125E+00 0.130E+00
DAV: 4 -0.779224835951E+03 0.27097E-01 -0.10485E-01 3405 0.813E-01 0.756E-01
DAV: 5 -0.779216849264E+03 0.79867E-02 -0.37793E-02 3000 0.536E-01 0.267E-01
DAV: 6 -0.779216008848E+03 0.84042E-03 -0.12679E-02 3000 0.316E-01 0.205E-01
DAV: 7 -0.779215234836E+03 0.77401E-03 -0.25783E-03 3030 0.161E-01 0.142E-01
DAV: 8 -0.779214639811E+03 0.59503E-03 -0.65468E-04 3195 0.108E-01 0.902E-02
DAV: 9 -0.779214244117E+03 0.39569E-03 -0.59371E-04 3435 0.110E-01 0.400E-02
DAV: 10 -0.779214213150E+03 0.30967E-04 -0.36062E-04 3000 0.478E-02 0.385E-02
DAV: 11 -0.779214203366E+03 0.97841E-05 -0.57989E-05 2925 0.184E-02
25 T= 641. E= -.77035162E+03 F= -.77921420E+03 E0= -.77924489E+03 EK= 0.88626E+01 SP= 0.00E+00 SK= 0.00E+00
26 T= 605. E= -.77072136E+03 F= -.77909528E+03 E0= -.77909528E+03 EK= 0.83739E+01 SP= 0.00E+00 SK= 0.00E+00
27 T= 610. E= -.77094607E+03 F= -.77938741E+03 E0= -.77938741E+03 EK= 0.84413E+01 SP= 0.00E+00 SK= 0.00E+00
28 T= 593. E= -.77154529E+03 F= -.77974405E+03 E0= -.77974405E+03 EK= 0.81988E+01 SP= 0.00E+00 SK= 0.00E+00
29 T= 571. E= -.77181685E+03 F= -.77971845E+03 E0= -.77971845E+03 EK= 0.79016E+01 SP= 0.00E+00 SK= 0.00E+00
30 T= 586. E= -.77236819E+03 F= -.78046825E+03 E0= -.78046825E+03 EK= 0.81001E+01 SP= 0.00E+00 SK= 0.00E+00
31 T= 551. E= -.77259203E+03 F= -.78021299E+03 E0= -.78021299E+03 EK= 0.76210E+01 SP= 0.00E+00 SK= 0.00E+00
32 T= 556. E= -.77259274E+03 F= -.78028307E+03 E0= -.78028307E+03 EK= 0.76903E+01 SP= 0.00E+00 SK= 0.00E+00
33 T= 570. E= -.77259064E+03 F= -.78047296E+03 E0= -.78047296E+03 EK= 0.78823E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758919106694E+03 0.20295E+02 -0.66960E+03 2520 0.172E+02
DAV: 2 -0.785483760048E+03 -0.26565E+02 -0.26549E+02 2985 0.302E+01
DAV: 3 -0.785812008598E+03 -0.32825E+00 -0.32816E+00 2970 0.348E+00
DAV: 4 -0.785821979732E+03 -0.99711E-02 -0.99692E-02 3000 0.553E-01 0.148E+01
DAV: 5 -0.781072071911E+03 0.47499E+01 -0.61478E+00 2985 0.658E+00 0.763E+00
DAV: 6 -0.780047217150E+03 0.10249E+01 -0.63123E+00 3000 0.608E+00 0.255E+00
DAV: 7 -0.780071964013E+03 -0.24747E-01 -0.12824E+00 3000 0.277E+00 0.226E+00
DAV: 8 -0.780060210880E+03 0.11753E-01 -0.15139E-01 2970 0.857E-01 0.120E+00
DAV: 9 -0.780045515677E+03 0.14695E-01 -0.31826E-02 3000 0.484E-01 0.545E-01
DAV: 10 -0.780038903027E+03 0.66127E-02 -0.13586E-02 3285 0.534E-01 0.231E-01
DAV: 11 -0.780038832289E+03 0.70738E-04 -0.16824E-02 3000 0.338E-01 0.191E-01
DAV: 12 -0.780038515855E+03 0.31643E-03 -0.18000E-03 2970 0.979E-02 0.147E-01
DAV: 13 -0.780038135922E+03 0.37993E-03 -0.59491E-04 3000 0.736E-02 0.710E-02
DAV: 14 -0.780037896903E+03 0.23902E-03 -0.59019E-04 3000 0.114E-01 0.509E-02
DAV: 15 -0.780037877893E+03 0.19010E-04 -0.43799E-04 3150 0.635E-02 0.280E-02
DAV: 16 -0.780037882233E+03 -0.43401E-05 -0.14633E-04 2850 0.264E-02 0.197E-02
DAV: 17 -0.780037879991E+03 0.22421E-05 -0.10366E-05 1950 0.929E-03
34 T= 543. E= -.77252325E+03 F= -.78003788E+03 E0= -.78004921E+03 EK= 0.75146E+01 SP= 0.00E+00 SK= 0.00E+00
35 T= 565. E= -.77280638E+03 F= -.78062264E+03 E0= -.78062264E+03 EK= 0.78163E+01 SP= 0.00E+00 SK= 0.00E+00
36 T= 570. E= -.77274751E+03 F= -.78063388E+03 E0= -.78063388E+03 EK= 0.78864E+01 SP= 0.00E+00 SK= 0.00E+00
37 T= 551. E= -.77304237E+03 F= -.78066846E+03 E0= -.78066846E+03 EK= 0.76261E+01 SP= 0.00E+00 SK= 0.00E+00
38 T= 530. E= -.77345011E+03 F= -.78077388E+03 E0= -.78077388E+03 EK= 0.73238E+01 SP= 0.00E+00 SK= 0.00E+00
39 T= 556. E= -.77366340E+03 F= -.78135168E+03 E0= -.78135168E+03 EK= 0.76883E+01 SP= 0.00E+00 SK= 0.00E+00
40 T= 559. E= -.77337332E+03 F= -.78110642E+03 E0= -.78110642E+03 EK= 0.77331E+01 SP= 0.00E+00 SK= 0.00E+00
41 T= 579. E= -.77336076E+03 F= -.78136685E+03 E0= -.78136685E+03 EK= 0.80061E+01 SP= 0.00E+00 SK= 0.00E+00
42 T= 576. E= -.77354375E+03 F= -.78151666E+03 E0= -.78151666E+03 EK= 0.79729E+01 SP= 0.00E+00 SK= 0.00E+00
43 T= 555. E= -.77361282E+03 F= -.78129171E+03 E0= -.78129171E+03 EK= 0.76789E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761047769180E+03 0.18990E+02 -0.65064E+03 2520 0.169E+02
DAV: 2 -0.786206904687E+03 -0.25159E+02 -0.25146E+02 3000 0.290E+01
DAV: 3 -0.786511267832E+03 -0.30436E+00 -0.30430E+00 3015 0.335E+00
DAV: 4 -0.786519692104E+03 -0.84243E-02 -0.84230E-02 3000 0.506E-01 0.145E+01
DAV: 5 -0.782417316301E+03 0.41024E+01 -0.54037E+00 2970 0.617E+00 0.754E+00
DAV: 6 -0.781591721997E+03 0.82559E+00 -0.57023E+00 2970 0.578E+00 0.233E+00
DAV: 7 -0.781640071159E+03 -0.48349E-01 -0.11120E+00 2970 0.243E+00 0.203E+00
DAV: 8 -0.781639804023E+03 0.26714E-03 -0.10081E-01 2955 0.715E-01 0.101E+00
DAV: 9 -0.781634839629E+03 0.49644E-02 -0.29923E-02 2955 0.399E-01 0.402E-01
DAV: 10 -0.781633988845E+03 0.85078E-03 -0.78612E-03 3300 0.280E-01 0.186E-01
DAV: 11 -0.781634064444E+03 -0.75599E-04 -0.63233E-03 2955 0.187E-01 0.110E-01
DAV: 12 -0.781633972417E+03 0.92027E-04 -0.82603E-04 2985 0.735E-02 0.548E-02
DAV: 13 -0.781633958623E+03 0.13794E-04 -0.21360E-04 3060 0.414E-02 0.278E-02
DAV: 14 -0.781633937638E+03 0.20985E-04 -0.61222E-05 2775 0.414E-02 0.140E-02
DAV: 15 -0.781633938772E+03 -0.11343E-05 -0.83067E-05 2970 0.227E-02
44 T= 598. E= -.77336390E+03 F= -.78163394E+03 E0= -.78163789E+03 EK= 0.82700E+01 SP= 0.00E+00 SK= 0.00E+00
45 T= 621. E= -.77291567E+03 F= -.78150717E+03 E0= -.78150717E+03 EK= 0.85915E+01 SP= 0.00E+00 SK= 0.00E+00
46 T= 605. E= -.77284219E+03 F= -.78121195E+03 E0= -.78121195E+03 EK= 0.83698E+01 SP= 0.00E+00 SK= 0.00E+00
47 T= 589. E= -.77287669E+03 F= -.78102219E+03 E0= -.78102219E+03 EK= 0.81455E+01 SP= 0.00E+00 SK= 0.00E+00
48 T= 585. E= -.77278544E+03 F= -.78087930E+03 E0= -.78087930E+03 EK= 0.80939E+01 SP= 0.00E+00 SK= 0.00E+00
49 T= 573. E= -.77281399E+03 F= -.78074273E+03 E0= -.78074273E+03 EK= 0.79287E+01 SP= 0.00E+00 SK= 0.00E+00
50 T= 584. E= -.77302342E+03 F= -.78109783E+03 E0= -.78109783E+03 EK= 0.80744E+01 SP= 0.00E+00 SK= 0.00E+00
51 T= 615. E= -.77303892E+03 F= -.78154475E+03 E0= -.78154475E+03 EK= 0.85058E+01 SP= 0.00E+00 SK= 0.00E+00
52 T= 636. E= -.77287200E+03 F= -.78167264E+03 E0= -.78167264E+03 EK= 0.88006E+01 SP= 0.00E+00 SK= 0.00E+00
53 T= 624. E= -.77277385E+03 F= -.78140762E+03 E0= -.78140762E+03 EK= 0.86338E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751424788314E+03 0.30209E+02 -0.76836E+03 2520 0.184E+02
DAV: 2 -0.786268851752E+03 -0.34844E+02 -0.34821E+02 3045 0.339E+01
DAV: 3 -0.786692440507E+03 -0.42359E+00 -0.42350E+00 3000 0.397E+00
DAV: 4 -0.786704035175E+03 -0.11595E-01 -0.11593E-01 3000 0.601E-01 0.150E+01
DAV: 5 -0.781961127879E+03 0.47429E+01 -0.56326E+00 3000 0.671E+00 0.782E+00
DAV: 6 -0.780929077340E+03 0.10321E+01 -0.71370E+00 2970 0.669E+00 0.237E+00
DAV: 7 -0.780982378644E+03 -0.53301E-01 -0.14159E+00 2985 0.279E+00 0.230E+00
DAV: 8 -0.780978417865E+03 0.39608E-02 -0.12137E-01 2940 0.788E-01 0.147E+00
DAV: 9 -0.780974684998E+03 0.37329E-02 -0.41830E-02 3000 0.527E-01 0.728E-01
DAV: 10 -0.780966568962E+03 0.81160E-02 -0.24900E-02 2955 0.517E-01 0.275E-01
DAV: 11 -0.780966574516E+03 -0.55535E-05 -0.15658E-02 3000 0.330E-01 0.234E-01
DAV: 12 -0.780966509266E+03 0.65250E-04 -0.36581E-03 2940 0.129E-01 0.123E-01
DAV: 13 -0.780966300816E+03 0.20845E-03 -0.68573E-04 3000 0.645E-02 0.749E-02
DAV: 14 -0.780966233221E+03 0.67596E-04 -0.39354E-04 3090 0.715E-02 0.467E-02
DAV: 15 -0.780966182988E+03 0.50232E-04 -0.22234E-04 3645 0.705E-02 0.194E-02
DAV: 16 -0.780966193377E+03 -0.10389E-04 -0.17085E-04 2910 0.286E-02 0.189E-02
DAV: 17 -0.780966190525E+03 0.28522E-05 -0.53814E-06 1710 0.535E-03
54 T= 591. E= -.77278905E+03 F= -.78096619E+03 E0= -.78097543E+03 EK= 0.81771E+01 SP= 0.00E+00 SK= 0.00E+00
55 T= 515. E= -.77333254E+03 F= -.78046135E+03 E0= -.78046135E+03 EK= 0.71288E+01 SP= 0.00E+00 SK= 0.00E+00
56 T= 491. E= -.77333069E+03 F= -.78012584E+03 E0= -.78012584E+03 EK= 0.67952E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.778429689739E+03 0.25365E+01 -0.11114E+03 2520 0.702E+01
DAV: 2 -0.781407920858E+03 -0.29782E+01 -0.29777E+01 3000 0.102E+01
DAV: 3 -0.781445844401E+03 -0.37924E-01 -0.37922E-01 3105 0.113E+00
DAV: 4 -0.781446723401E+03 -0.87900E-03 -0.87898E-03 3000 0.160E-01 0.687E+00
DAV: 5 -0.780483444590E+03 0.96328E+00 -0.12986E+00 3000 0.290E+00 0.357E+00
DAV: 6 -0.780272415417E+03 0.21103E+00 -0.13260E+00 2955 0.293E+00 0.116E+00
DAV: 7 -0.780285423349E+03 -0.13008E-01 -0.29531E-01 2970 0.122E+00 0.115E+00
DAV: 8 -0.780279147163E+03 0.62762E-02 -0.27428E-02 3030 0.398E-01 0.715E-01
DAV: 9 -0.780276743342E+03 0.24038E-02 -0.11113E-02 3000 0.283E-01 0.361E-01
DAV: 10 -0.780273898446E+03 0.28449E-02 -0.47509E-03 3105 0.298E-01 0.151E-01
DAV: 11 -0.780273700455E+03 0.19799E-03 -0.65726E-03 2985 0.225E-01 0.924E-02
DAV: 12 -0.780273594178E+03 0.10628E-03 -0.11512E-03 3030 0.862E-02 0.563E-02
DAV: 13 -0.780273513142E+03 0.81036E-04 -0.16982E-04 3000 0.446E-02 0.304E-02
DAV: 14 -0.780273404476E+03 0.10867E-03 -0.19942E-04 3090 0.818E-02 0.242E-02
DAV: 15 -0.780273401922E+03 0.25540E-05 -0.17962E-04 3000 0.411E-02 0.199E-02
DAV: 16 -0.780273400914E+03 0.10078E-05 -0.76218E-05 2850 0.196E-02
57 T= 555. E= -.77259984E+03 F= -.78027340E+03 E0= -.78028381E+03 EK= 0.76736E+01 SP= 0.00E+00 SK= 0.00E+00
58 T= 580. E= -.77245614E+03 F= -.78047117E+03 E0= -.78047117E+03 EK= 0.80150E+01 SP= 0.00E+00 SK= 0.00E+00
59 T= 566. E= -.77301161E+03 F= -.78083651E+03 E0= -.78083651E+03 EK= 0.78249E+01 SP= 0.00E+00 SK= 0.00E+00
60 T= 534. E= -.77340693E+03 F= -.78079586E+03 E0= -.78079586E+03 EK= 0.73889E+01 SP= 0.00E+00 SK= 0.00E+00
61 T= 499. E= -.77358274E+03 F= -.78048434E+03 E0= -.78048434E+03 EK= 0.69016E+01 SP= 0.00E+00 SK= 0.00E+00
62 T= 521. E= -.77335499E+03 F= -.78055764E+03 E0= -.78055764E+03 EK= 0.72027E+01 SP= 0.00E+00 SK= 0.00E+00
63 T= 531. E= -.77312675E+03 F= -.78047731E+03 E0= -.78047731E+03 EK= 0.73506E+01 SP= 0.00E+00 SK= 0.00E+00
64 T= 486. E= -.77335235E+03 F= -.78007281E+03 E0= -.78007281E+03 EK= 0.67205E+01 SP= 0.00E+00 SK= 0.00E+00
65 T= 478. E= -.77379285E+03 F= -.78040026E+03 E0= -.78040026E+03 EK= 0.66074E+01 SP= 0.00E+00 SK= 0.00E+00
66 T= 517. E= -.77364109E+03 F= -.78078756E+03 E0= -.78078756E+03 EK= 0.71465E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765225635972E+03 0.15048E+02 -0.53326E+03 2520 0.154E+02
DAV: 2 -0.785298885721E+03 -0.20073E+02 -0.20064E+02 3000 0.260E+01
DAV: 3 -0.785547345774E+03 -0.24846E+00 -0.24841E+00 3015 0.301E+00
DAV: 4 -0.785554807164E+03 -0.74614E-02 -0.74604E-02 3000 0.472E-01 0.138E+01
DAV: 5 -0.781847680287E+03 0.37071E+01 -0.48657E+00 2940 0.561E+00 0.720E+00
DAV: 6 -0.781072828222E+03 0.77485E+00 -0.52261E+00 2970 0.534E+00 0.219E+00
DAV: 7 -0.781118436265E+03 -0.45608E-01 -0.10275E+00 2955 0.241E+00 0.197E+00
DAV: 8 -0.781120694501E+03 -0.22582E-02 -0.10644E-01 2985 0.779E-01 0.945E-01
DAV: 9 -0.781110661566E+03 0.10033E-01 -0.45287E-02 2985 0.546E-01 0.330E-01
DAV: 10 -0.781110184049E+03 0.47752E-03 -0.12783E-02 3225 0.348E-01 0.228E-01
DAV: 11 -0.781110278793E+03 -0.94743E-04 -0.72706E-03 2955 0.199E-01 0.145E-01
DAV: 12 -0.781110079435E+03 0.19936E-03 -0.11249E-03 3000 0.731E-02 0.761E-02
DAV: 13 -0.781109955063E+03 0.12437E-03 -0.47899E-04 3000 0.732E-02 0.373E-02
DAV: 14 -0.781109881297E+03 0.73766E-04 -0.18746E-04 3405 0.793E-02 0.264E-02
DAV: 15 -0.781109889739E+03 -0.84418E-05 -0.26756E-04 2940 0.387E-02 0.161E-02
DAV: 16 -0.781109887524E+03 0.22147E-05 -0.16096E-05 1950 0.918E-03
67 T= 553. E= -.77346678E+03 F= -.78110989E+03 E0= -.78111408E+03 EK= 0.76431E+01 SP= 0.00E+00 SK= 0.00E+00
68 T= 550. E= -.77387926E+03 F= -.78148292E+03 E0= -.78148292E+03 EK= 0.76037E+01 SP= 0.00E+00 SK= 0.00E+00
69 T= 526. E= -.77392271E+03 F= -.78120058E+03 E0= -.78120058E+03 EK= 0.72779E+01 SP= 0.00E+00 SK= 0.00E+00
70 T= 524. E= -.77407120E+03 F= -.78131491E+03 E0= -.78131491E+03 EK= 0.72437E+01 SP= 0.00E+00 SK= 0.00E+00
71 T= 497. E= -.77456148E+03 F= -.78143230E+03 E0= -.78143230E+03 EK= 0.68708E+01 SP= 0.00E+00 SK= 0.00E+00
72 T= 501. E= -.77457286E+03 F= -.78150816E+03 E0= -.78150816E+03 EK= 0.69353E+01 SP= 0.00E+00 SK= 0.00E+00
73 T= 545. E= -.77450292E+03 F= -.78203537E+03 E0= -.78203537E+03 EK= 0.75325E+01 SP= 0.00E+00 SK= 0.00E+00
74 T= 557. E= -.77421405E+03 F= -.78192328E+03 E0= -.78192328E+03 EK= 0.77092E+01 SP= 0.00E+00 SK= 0.00E+00
75 T= 554. E= -.77424101E+03 F= -.78190539E+03 E0= -.78190539E+03 EK= 0.76644E+01 SP= 0.00E+00 SK= 0.00E+00
76 T= 537. E= -.77442624E+03 F= -.78184763E+03 E0= -.78184763E+03 EK= 0.74214E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755111812822E+03 0.25998E+02 -0.72602E+03 2520 0.179E+02
DAV: 2 -0.786174489398E+03 -0.31063E+02 -0.31048E+02 2985 0.320E+01
DAV: 3 -0.786551370428E+03 -0.37688E+00 -0.37681E+00 3000 0.373E+00
DAV: 4 -0.786562433406E+03 -0.11063E-01 -0.11062E-01 2985 0.580E-01 0.148E+01
DAV: 5 -0.782358971507E+03 0.42035E+01 -0.50620E+00 2985 0.600E+00 0.776E+00
DAV: 6 -0.781440293058E+03 0.91868E+00 -0.61937E+00 3000 0.605E+00 0.218E+00
DAV: 7 -0.781503974174E+03 -0.63681E-01 -0.12066E+00 3000 0.253E+00 0.212E+00
DAV: 8 -0.781497379039E+03 0.65951E-02 -0.92790E-02 3030 0.723E-01 0.141E+00
DAV: 9 -0.781496114411E+03 0.12646E-02 -0.47005E-02 2925 0.563E-01 0.753E-01
DAV: 10 -0.781486499334E+03 0.96151E-02 -0.29517E-02 3015 0.591E-01 0.272E-01
DAV: 11 -0.781486880813E+03 -0.38148E-03 -0.18635E-02 3000 0.334E-01 0.192E-01
DAV: 12 -0.781486813208E+03 0.67606E-04 -0.22529E-03 2955 0.107E-01 0.112E-01
DAV: 13 -0.781486649506E+03 0.16370E-03 -0.52872E-04 3000 0.579E-02 0.669E-02
DAV: 14 -0.781486549835E+03 0.99672E-04 -0.45982E-04 3120 0.865E-02 0.459E-02
DAV: 15 -0.781486501328E+03 0.48507E-04 -0.30601E-04 3645 0.715E-02 0.252E-02
DAV: 16 -0.781486507412E+03 -0.60841E-05 -0.14611E-04 2880 0.258E-02 0.201E-02
DAV: 17 -0.781486503487E+03 0.39244E-05 -0.46544E-06 1815 0.607E-03
77 T= 542. E= -.77398924E+03 F= -.78148650E+03 E0= -.78150275E+03 EK= 0.74973E+01 SP= 0.00E+00 SK= 0.00E+00
78 T= 563. E= -.77381420E+03 F= -.78160589E+03 E0= -.78160589E+03 EK= 0.77917E+01 SP= 0.00E+00 SK= 0.00E+00
79 T= 545. E= -.77386384E+03 F= -.78140186E+03 E0= -.78140186E+03 EK= 0.75380E+01 SP= 0.00E+00 SK= 0.00E+00
80 T= 525. E= -.77429487E+03 F= -.78155573E+03 E0= -.78155573E+03 EK= 0.72609E+01 SP= 0.00E+00 SK= 0.00E+00
81 T= 491. E= -.77493749E+03 F= -.78172732E+03 E0= -.78172732E+03 EK= 0.67898E+01 SP= 0.00E+00 SK= 0.00E+00
82 T= 487. E= -.77491185E+03 F= -.78164412E+03 E0= -.78164412E+03 EK= 0.67323E+01 SP= 0.00E+00 SK= 0.00E+00
83 T= 531. E= -.77454032E+03 F= -.78187850E+03 E0= -.78187850E+03 EK= 0.73382E+01 SP= 0.00E+00 SK= 0.00E+00
84 T= 564. E= -.77413439E+03 F= -.78193553E+03 E0= -.78193553E+03 EK= 0.78011E+01 SP= 0.00E+00 SK= 0.00E+00
85 T= 559. E= -.77398571E+03 F= -.78172111E+03 E0= -.78172111E+03 EK= 0.77354E+01 SP= 0.00E+00 SK= 0.00E+00
86 T= 536. E= -.77402141E+03 F= -.78142874E+03 E0= -.78142874E+03 EK= 0.74073E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760796077470E+03 0.20690E+02 -0.62995E+03 2520 0.167E+02
DAV: 2 -0.785875952654E+03 -0.25080E+02 -0.25066E+02 3000 0.290E+01
DAV: 3 -0.786177651427E+03 -0.30170E+00 -0.30163E+00 3000 0.335E+00
DAV: 4 -0.786186849260E+03 -0.91978E-02 -0.91963E-02 3000 0.524E-01 0.144E+01
DAV: 5 -0.781988984901E+03 0.41979E+01 -0.53619E+00 2940 0.598E+00 0.747E+00
DAV: 6 -0.781099582906E+03 0.88940E+00 -0.57219E+00 3000 0.557E+00 0.223E+00
DAV: 7 -0.781148331210E+03 -0.48748E-01 -0.10955E+00 2970 0.248E+00 0.193E+00
DAV: 8 -0.781149753912E+03 -0.14227E-02 -0.10752E-01 2970 0.763E-01 0.933E-01
DAV: 9 -0.781138222734E+03 0.11531E-01 -0.29183E-02 3000 0.477E-01 0.478E-01
DAV: 10 -0.781128973449E+03 0.92493E-02 -0.15220E-02 3360 0.432E-01 0.334E-01
DAV: 11 -0.781125750614E+03 0.32228E-02 -0.21694E-02 3315 0.326E-01 0.229E-01
DAV: 12 -0.781123825516E+03 0.19251E-02 -0.32148E-03 3000 0.234E-01 0.191E-01
DAV: 13 -0.781123803451E+03 0.22065E-04 -0.41118E-03 3540 0.171E-01 0.165E-01
DAV: 14 -0.781122873912E+03 0.92954E-03 -0.14816E-03 3000 0.120E-01 0.107E-01
DAV: 15 -0.781122216955E+03 0.65696E-03 -0.11731E-03 3705 0.144E-01 0.527E-02
DAV: 16 -0.781121766029E+03 0.45093E-03 -0.64971E-04 3630 0.163E-01 0.520E-02
DAV: 17 -0.781121667067E+03 0.98962E-04 -0.95462E-04 2985 0.851E-02 0.435E-02
DAV: 18 -0.781121588264E+03 0.78803E-04 -0.10640E-04 3015 0.349E-02 0.330E-02
DAV: 19 -0.781121394196E+03 0.19407E-03 0.19815E-05 3855 0.903E-02 0.401E-02
DAV: 20 -0.781121250670E+03 0.14353E-03 -0.36873E-04 3525 0.107E-01 0.239E-02
DAV: 21 -0.781121280321E+03 -0.29651E-04 -0.26658E-04 2940 0.340E-02 0.212E-02
DAV: 22 -0.781121261039E+03 0.19282E-04 -0.32478E-05 2490 0.340E-02 0.902E-03
DAV: 23 -0.781121259574E+03 0.14653E-05 -0.32924E-05 2625 0.155E-02
87 T= 529. E= -.77380733E+03 F= -.78112126E+03 E0= -.78115466E+03 EK= 0.73139E+01 SP= 0.00E+00 SK= 0.00E+00
88 T= 534. E= -.77384577E+03 F= -.78123051E+03 E0= -.78123051E+03 EK= 0.73847E+01 SP= 0.00E+00 SK= 0.00E+00
89 T= 562. E= -.77368173E+03 F= -.78145715E+03 E0= -.78145715E+03 EK= 0.77754E+01 SP= 0.00E+00 SK= 0.00E+00
90 T= 617. E= -.77330376E+03 F= -.78183320E+03 E0= -.78183320E+03 EK= 0.85294E+01 SP= 0.00E+00 SK= 0.00E+00
91 T= 631. E= -.77331308E+03 F= -.78204121E+03 E0= -.78204121E+03 EK= 0.87281E+01 SP= 0.00E+00 SK= 0.00E+00
92 T= 612. E= -.77356953E+03 F= -.78203224E+03 E0= -.78203224E+03 EK= 0.84627E+01 SP= 0.00E+00 SK= 0.00E+00
93 T= 578. E= -.77364497E+03 F= -.78163906E+03 E0= -.78163906E+03 EK= 0.79941E+01 SP= 0.00E+00 SK= 0.00E+00
94 T= 572. E= -.77357155E+03 F= -.78148028E+03 E0= -.78148028E+03 EK= 0.79087E+01 SP= 0.00E+00 SK= 0.00E+00
95 T= 555. E= -.77359939E+03 F= -.78127054E+03 E0= -.78127054E+03 EK= 0.76712E+01 SP= 0.00E+00 SK= 0.00E+00
96 T= 534. E= -.77391483E+03 F= -.78129456E+03 E0= -.78129456E+03 EK= 0.73797E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756651061657E+03 0.24470E+02 -0.70648E+03 2520 0.176E+02
DAV: 2 -0.786277286143E+03 -0.29626E+02 -0.29609E+02 2970 0.314E+01
DAV: 3 -0.786648387716E+03 -0.37110E+00 -0.37101E+00 2955 0.371E+00
DAV: 4 -0.786659656423E+03 -0.11269E-01 -0.11267E-01 3000 0.580E-01 0.152E+01
DAV: 5 -0.782225211608E+03 0.44344E+01 -0.52412E+00 3000 0.623E+00 0.803E+00
DAV: 6 -0.781197896444E+03 0.10273E+01 -0.65322E+00 2955 0.631E+00 0.236E+00
DAV: 7 -0.781260954813E+03 -0.63058E-01 -0.13009E+00 2970 0.261E+00 0.230E+00
DAV: 8 -0.781254602245E+03 0.63526E-02 -0.11961E-01 2985 0.758E-01 0.149E+00
DAV: 9 -0.781257379869E+03 -0.27776E-02 -0.45465E-02 3135 0.617E-01 0.104E+00
DAV: 10 -0.781243621884E+03 0.13758E-01 -0.29684E-02 3195 0.515E-01 0.460E-01
DAV: 11 -0.781241126417E+03 0.24955E-02 -0.22498E-02 3105 0.467E-01 0.271E-01
DAV: 12 -0.781241221488E+03 -0.95071E-04 -0.10718E-02 2940 0.238E-01 0.157E-01
DAV: 13 -0.781241118485E+03 0.10300E-03 -0.12594E-03 3000 0.859E-02 0.846E-02
DAV: 14 -0.781240941228E+03 0.17726E-03 -0.45129E-04 3120 0.867E-02 0.527E-02
DAV: 15 -0.781240861650E+03 0.79578E-04 -0.21571E-04 3300 0.793E-02 0.311E-02
DAV: 16 -0.781240823589E+03 0.38061E-04 -0.23606E-04 3255 0.604E-02 0.181E-02
DAV: 17 -0.781240818899E+03 0.46901E-05 -0.86281E-05 3000 0.269E-02
97 T= 535. E= -.77383724E+03 F= -.78124082E+03 E0= -.78127862E+03 EK= 0.74036E+01 SP= 0.00E+00 SK= 0.00E+00
98 T= 569. E= -.77388919E+03 F= -.78175533E+03 E0= -.78175533E+03 EK= 0.78661E+01 SP= 0.00E+00 SK= 0.00E+00
99 T= 596. E= -.77345532E+03 F= -.78169673E+03 E0= -.78169673E+03 EK= 0.82414E+01 SP= 0.00E+00 SK= 0.00E+00
100 T= 592. E= -.77359210E+03 F= -.78177651E+03 E0= -.78177651E+03 EK= 0.81844E+01 SP= 0.00E+00 SK= 0.00E+00
101 T= 569. E= -.77407084E+03 F= -.78193436E+03 E0= -.78193436E+03 EK= 0.78635E+01 SP= 0.00E+00 SK= 0.00E+00
102 T= 525. E= -.77448811E+03 F= -.78174941E+03 E0= -.78174941E+03 EK= 0.72613E+01 SP= 0.00E+00 SK= 0.00E+00
103 T= 521. E= -.77439437E+03 F= -.78160484E+03 E0= -.78160484E+03 EK= 0.72105E+01 SP= 0.00E+00 SK= 0.00E+00
104 T= 579. E= -.77386817E+03 F= -.78188216E+03 E0= -.78188216E+03 EK= 0.80140E+01 SP= 0.00E+00 SK= 0.00E+00
105 T= 621. E= -.77345460E+03 F= -.78204968E+03 E0= -.78204968E+03 EK= 0.85951E+01 SP= 0.00E+00 SK= 0.00E+00
106 T= 644. E= -.77331517E+03 F= -.78222148E+03 E0= -.78222148E+03 EK= 0.89063E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762847612731E+03 0.18393E+02 -0.59536E+03 2520 0.163E+02
DAV: 2 -0.786473873215E+03 -0.23626E+02 -0.23612E+02 3060 0.281E+01
DAV: 3 -0.786742939838E+03 -0.26907E+00 -0.26901E+00 3000 0.319E+00
DAV: 4 -0.786750460190E+03 -0.75204E-02 -0.75193E-02 3000 0.486E-01 0.139E+01
DAV: 5 -0.782920384257E+03 0.38301E+01 -0.45425E+00 3000 0.591E+00 0.735E+00
DAV: 6 -0.782058100395E+03 0.86228E+00 -0.58239E+00 2985 0.600E+00 0.216E+00
DAV: 7 -0.782110407440E+03 -0.52307E-01 -0.11983E+00 2955 0.260E+00 0.194E+00
DAV: 8 -0.782109867259E+03 0.54018E-03 -0.11204E-01 2955 0.811E-01 0.979E-01
DAV: 9 -0.782102725203E+03 0.71421E-02 -0.47239E-02 2940 0.525E-01 0.404E-01
DAV: 10 -0.782101895964E+03 0.82924E-03 -0.14431E-02 3270 0.383E-01 0.248E-01
DAV: 11 -0.782101870600E+03 0.25365E-04 -0.13254E-02 2970 0.295E-01 0.152E-01
DAV: 12 -0.782101656758E+03 0.21384E-03 -0.22967E-03 2985 0.115E-01 0.700E-02
DAV: 13 -0.782101645031E+03 0.11727E-04 -0.51967E-04 3000 0.574E-02 0.503E-02
DAV: 14 -0.782101585145E+03 0.59886E-04 -0.11338E-04 3330 0.756E-02 0.182E-02
DAV: 15 -0.782101590504E+03 -0.53589E-05 -0.20738E-04 3000 0.347E-02 0.156E-02
DAV: 16 -0.782101588997E+03 0.15069E-05 -0.16723E-05 2025 0.916E-03
107 T= 615. E= -.77360159E+03 F= -.78210159E+03 E0= -.78210499E+03 EK= 0.85000E+01 SP= 0.00E+00 SK= 0.00E+00
108 T= 562. E= -.77396531E+03 F= -.78174121E+03 E0= -.78174121E+03 EK= 0.77759E+01 SP= 0.00E+00 SK= 0.00E+00
109 T= 561. E= -.77377156E+03 F= -.78153303E+03 E0= -.78153303E+03 EK= 0.77615E+01 SP= 0.00E+00 SK= 0.00E+00
110 T= 557. E= -.77361791E+03 F= -.78131826E+03 E0= -.78131826E+03 EK= 0.77004E+01 SP= 0.00E+00 SK= 0.00E+00
111 T= 544. E= -.77374897E+03 F= -.78127613E+03 E0= -.78127613E+03 EK= 0.75272E+01 SP= 0.00E+00 SK= 0.00E+00
112 T= 556. E= -.77382747E+03 F= -.78151943E+03 E0= -.78151943E+03 EK= 0.76920E+01 SP= 0.00E+00 SK= 0.00E+00
113 T= 547. E= -.77423214E+03 F= -.78179361E+03 E0= -.78179361E+03 EK= 0.75615E+01 SP= 0.00E+00 SK= 0.00E+00
114 T= 528. E= -.77465994E+03 F= -.78196437E+03 E0= -.78196437E+03 EK= 0.73044E+01 SP= 0.00E+00 SK= 0.00E+00
115 T= 545. E= -.77455725E+03 F= -.78209245E+03 E0= -.78209245E+03 EK= 0.75352E+01 SP= 0.00E+00 SK= 0.00E+00
116 T= 561. E= -.77435113E+03 F= -.78211287E+03 E0= -.78211287E+03 EK= 0.77617E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762856519385E+03 0.19245E+02 -0.60623E+03 2520 0.164E+02
DAV: 2 -0.785710622868E+03 -0.22854E+02 -0.22844E+02 3000 0.279E+01
DAV: 3 -0.785985925151E+03 -0.27530E+00 -0.27525E+00 2970 0.317E+00
DAV: 4 -0.785994466913E+03 -0.85418E-02 -0.85405E-02 3000 0.504E-01 0.143E+01
DAV: 5 -0.782224007086E+03 0.37705E+01 -0.43798E+00 2955 0.575E+00 0.759E+00
DAV: 6 -0.781341414290E+03 0.88259E+00 -0.54921E+00 3000 0.587E+00 0.210E+00
DAV: 7 -0.781386845927E+03 -0.45432E-01 -0.11783E+00 2970 0.266E+00 0.191E+00
DAV: 8 -0.781380756000E+03 0.60899E-02 -0.10429E-01 3000 0.769E-01 0.110E+00
DAV: 9 -0.781369799847E+03 0.10956E-01 -0.35514E-02 3000 0.608E-01 0.720E-01
DAV: 10 -0.781357968966E+03 0.11831E-01 -0.19274E-02 3465 0.609E-01 0.404E-01
DAV: 11 -0.781356220339E+03 0.17486E-02 -0.16789E-02 3060 0.357E-01 0.284E-01
DAV: 12 -0.781356001647E+03 0.21869E-03 -0.68877E-03 3165 0.186E-01 0.175E-01
DAV: 13 -0.781355518019E+03 0.48363E-03 -0.15823E-03 3165 0.109E-01 0.911E-02
DAV: 14 -0.781355227876E+03 0.29014E-03 -0.78905E-04 3330 0.125E-01 0.800E-02
DAV: 15 -0.781355097838E+03 0.13004E-03 -0.65589E-04 3045 0.788E-02 0.290E-02
DAV: 16 -0.781355093078E+03 0.47604E-05 -0.24509E-04 3000 0.420E-02 0.243E-02
DAV: 17 -0.781355086149E+03 0.69295E-05 -0.38193E-05 2655 0.171E-02
117 T= 550. E= -.77375225E+03 F= -.78135509E+03 E0= -.78138205E+03 EK= 0.76028E+01 SP= 0.00E+00 SK= 0.00E+00
118 T= 514. E= -.77352392E+03 F= -.78063297E+03 E0= -.78063297E+03 EK= 0.71090E+01 SP= 0.00E+00 SK= 0.00E+00
119 T= 521. E= -.77354580E+03 F= -.78075793E+03 E0= -.78075793E+03 EK= 0.72121E+01 SP= 0.00E+00 SK= 0.00E+00
120 T= 530. E= -.77337802E+03 F= -.78070149E+03 E0= -.78070149E+03 EK= 0.73235E+01 SP= 0.00E+00 SK= 0.00E+00
121 T= 553. E= -.77323909E+03 F= -.78088668E+03 E0= -.78088668E+03 EK= 0.76476E+01 SP= 0.00E+00 SK= 0.00E+00
122 T= 578. E= -.77337726E+03 F= -.78136731E+03 E0= -.78136731E+03 EK= 0.79901E+01 SP= 0.00E+00 SK= 0.00E+00
123 T= 572. E= -.77335270E+03 F= -.78126537E+03 E0= -.78126537E+03 EK= 0.79127E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.771039953064E+03 0.10315E+02 -0.40134E+03 2520 0.134E+02
DAV: 2 -0.784756373766E+03 -0.13716E+02 -0.13711E+02 3000 0.216E+01
DAV: 3 -0.784921241218E+03 -0.16487E+00 -0.16484E+00 2970 0.245E+00
DAV: 4 -0.784926526638E+03 -0.52854E-02 -0.52849E-02 3000 0.391E-01 0.127E+01
DAV: 5 -0.781819570388E+03 0.31070E+01 -0.34962E+00 3000 0.522E+00 0.678E+00
DAV: 6 -0.781023959379E+03 0.79561E+00 -0.48799E+00 3000 0.598E+00 0.184E+00
DAV: 7 -0.781081703982E+03 -0.57745E-01 -0.12172E+00 2955 0.257E+00 0.202E+00
DAV: 8 -0.781076114967E+03 0.55890E-02 -0.81661E-02 2970 0.645E-01 0.134E+00
DAV: 9 -0.781062185544E+03 0.13929E-01 -0.62368E-02 2970 0.544E-01 0.748E-01
DAV: 10 -0.781055470825E+03 0.67147E-02 -0.22348E-02 3090 0.597E-01 0.429E-01
DAV: 11 -0.781053541806E+03 0.19290E-02 -0.20802E-02 3000 0.423E-01 0.280E-01
DAV: 12 -0.781053445689E+03 0.96116E-04 -0.90749E-03 2940 0.225E-01 0.145E-01
DAV: 13 -0.781052724202E+03 0.72149E-03 -0.11350E-03 3030 0.125E-01 0.876E-02
DAV: 14 -0.781052017824E+03 0.70638E-03 -0.85519E-04 3630 0.155E-01 0.658E-02
DAV: 15 -0.781051223652E+03 0.79417E-03 -0.10502E-03 3900 0.203E-01 0.440E-02
DAV: 16 -0.781050535735E+03 0.68792E-03 -0.11223E-03 3615 0.233E-01 0.371E-02
DAV: 17 -0.781050303521E+03 0.23221E-03 -0.13876E-03 3480 0.208E-01 0.304E-02
DAV: 18 -0.781050410639E+03 -0.10712E-03 -0.11780E-03 2910 0.717E-02 0.667E-02
DAV: 19 -0.781050414525E+03 -0.38857E-05 -0.29985E-05 2460 0.993E-03
124 T= 569. E= -.77317780E+03 F= -.78105041E+03 E0= -.78105787E+03 EK= 0.78726E+01 SP= 0.00E+00 SK= 0.00E+00
125 T= 565. E= -.77325748E+03 F= -.78107615E+03 E0= -.78107615E+03 EK= 0.78187E+01 SP= 0.00E+00 SK= 0.00E+00
126 T= 572. E= -.77303296E+03 F= -.78094759E+03 E0= -.78094759E+03 EK= 0.79146E+01 SP= 0.00E+00 SK= 0.00E+00
127 T= 622. E= -.77261434E+03 F= -.78121429E+03 E0= -.78121429E+03 EK= 0.85999E+01 SP= 0.00E+00 SK= 0.00E+00
128 T= 593. E= -.77284733E+03 F= -.78104806E+03 E0= -.78104806E+03 EK= 0.82007E+01 SP= 0.00E+00 SK= 0.00E+00
129 T= 549. E= -.77344758E+03 F= -.78103456E+03 E0= -.78103456E+03 EK= 0.75870E+01 SP= 0.00E+00 SK= 0.00E+00
130 T= 516. E= -.77386846E+03 F= -.78100986E+03 E0= -.78100986E+03 EK= 0.71414E+01 SP= 0.00E+00 SK= 0.00E+00
131 T= 522. E= -.77413061E+03 F= -.78134783E+03 E0= -.78134783E+03 EK= 0.72172E+01 SP= 0.00E+00 SK= 0.00E+00
132 T= 520. E= -.77442240E+03 F= -.78161622E+03 E0= -.78161622E+03 EK= 0.71938E+01 SP= 0.00E+00 SK= 0.00E+00
133 T= 543. E= -.77462036E+03 F= -.78213398E+03 E0= -.78213398E+03 EK= 0.75136E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764118189984E+03 0.16932E+02 -0.57462E+03 2520 0.160E+02
DAV: 2 -0.786091270834E+03 -0.21973E+02 -0.21962E+02 3000 0.272E+01
DAV: 3 -0.786354737223E+03 -0.26347E+00 -0.26342E+00 3060 0.311E+00
DAV: 4 -0.786361333129E+03 -0.65959E-02 -0.65951E-02 3000 0.458E-01 0.139E+01
DAV: 5 -0.782694416213E+03 0.36669E+01 -0.43281E+00 2985 0.559E+00 0.737E+00
DAV: 6 -0.781851520319E+03 0.84290E+00 -0.54510E+00 2970 0.565E+00 0.206E+00
DAV: 7 -0.781899065612E+03 -0.47545E-01 -0.11098E+00 2985 0.252E+00 0.185E+00
DAV: 8 -0.781900462155E+03 -0.13965E-02 -0.10004E-01 2955 0.805E-01 0.921E-01
DAV: 9 -0.781891016443E+03 0.94457E-02 -0.48500E-02 2940 0.545E-01 0.369E-01
DAV: 10 -0.781889856435E+03 0.11600E-02 -0.14791E-02 3210 0.392E-01 0.269E-01
DAV: 11 -0.781889892905E+03 -0.36471E-04 -0.13399E-02 2940 0.285E-01 0.169E-01
DAV: 12 -0.781889607840E+03 0.28507E-03 -0.23032E-03 2970 0.109E-01 0.849E-02
DAV: 13 -0.781889530783E+03 0.77057E-04 -0.55453E-04 3000 0.628E-02 0.473E-02
DAV: 14 -0.781889458453E+03 0.72330E-04 -0.16849E-04 3480 0.812E-02 0.215E-02
DAV: 15 -0.781889469481E+03 -0.11027E-04 -0.21945E-04 2985 0.334E-02 0.200E-02
DAV: 16 -0.781889467609E+03 0.18716E-05 -0.10755E-05 1785 0.728E-03
134 T= 534. E= -.77449907E+03 F= -.78188947E+03 E0= -.78189362E+03 EK= 0.73904E+01 SP= 0.00E+00 SK= 0.00E+00
135 T= 527. E= -.77466981E+03 F= -.78195789E+03 E0= -.78195789E+03 EK= 0.72881E+01 SP= 0.00E+00 SK= 0.00E+00
136 T= 504. E= -.77465825E+03 F= -.78162293E+03 E0= -.78162293E+03 EK= 0.69647E+01 SP= 0.00E+00 SK= 0.00E+00
137 T= 527. E= -.77434624E+03 F= -.78164066E+03 E0= -.78164066E+03 EK= 0.72944E+01 SP= 0.00E+00 SK= 0.00E+00
138 T= 500. E= -.77450487E+03 F= -.78141744E+03 E0= -.78141744E+03 EK= 0.69126E+01 SP= 0.00E+00 SK= 0.00E+00
139 T= 499. E= -.77460352E+03 F= -.78150424E+03 E0= -.78150424E+03 EK= 0.69007E+01 SP= 0.00E+00 SK= 0.00E+00
140 T= 526. E= -.77452182E+03 F= -.78179913E+03 E0= -.78179913E+03 EK= 0.72773E+01 SP= 0.00E+00 SK= 0.00E+00
141 T= 531. E= -.77439629E+03 F= -.78174420E+03 E0= -.78174420E+03 EK= 0.73479E+01 SP= 0.00E+00 SK= 0.00E+00
142 T= 533. E= -.77463255E+03 F= -.78199755E+03 E0= -.78199755E+03 EK= 0.73650E+01 SP= 0.00E+00 SK= 0.00E+00
143 T= 524. E= -.77456589E+03 F= -.78181589E+03 E0= -.78181589E+03 EK= 0.72500E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.763531002295E+03 0.18358E+02 -0.57716E+03 2520 0.160E+02
DAV: 2 -0.785887586234E+03 -0.22357E+02 -0.22346E+02 3000 0.274E+01
DAV: 3 -0.786156274127E+03 -0.26869E+00 -0.26864E+00 2985 0.317E+00
DAV: 4 -0.786164392437E+03 -0.81183E-02 -0.81172E-02 3000 0.493E-01 0.138E+01
DAV: 5 -0.782508168328E+03 0.36562E+01 -0.42041E+00 2925 0.541E+00 0.735E+00
DAV: 6 -0.781660442521E+03 0.84773E+00 -0.53952E+00 3000 0.555E+00 0.200E+00
DAV: 7 -0.781714418122E+03 -0.53976E-01 -0.10531E+00 2940 0.236E+00 0.193E+00
DAV: 8 -0.781710358965E+03 0.40592E-02 -0.80655E-02 2985 0.678E-01 0.113E+00
DAV: 9 -0.781702441442E+03 0.79175E-02 -0.38378E-02 2985 0.540E-01 0.520E-01
DAV: 10 -0.781701699292E+03 0.74215E-03 -0.14192E-02 3105 0.352E-01 0.265E-01
DAV: 11 -0.781701627278E+03 0.72014E-04 -0.83017E-03 2955 0.229E-01 0.190E-01
DAV: 12 -0.781701497893E+03 0.12939E-03 -0.12783E-03 3225 0.104E-01 0.116E-01
DAV: 13 -0.781701313610E+03 0.18428E-03 -0.51226E-04 3090 0.794E-02 0.595E-02
DAV: 14 -0.781701188988E+03 0.12462E-03 -0.18214E-04 3315 0.733E-02 0.394E-02
DAV: 15 -0.781701016222E+03 0.17277E-03 -0.11865E-04 3840 0.867E-02 0.268E-02
DAV: 16 -0.781700939521E+03 0.76701E-04 -0.24619E-04 2985 0.560E-02 0.291E-02
DAV: 17 -0.781700895481E+03 0.44040E-04 -0.41913E-05 2640 0.248E-02 0.295E-02
DAV: 18 -0.781700920857E+03 -0.25376E-04 -0.93457E-06 1905 0.118E-02 0.330E-02
DAV: 19 -0.781701130264E+03 -0.20941E-03 0.19520E-04 4155 0.101E-01 0.411E-02
DAV: 20 -0.781701379973E+03 -0.24971E-03 -0.17319E-04 3660 0.121E-01 0.502E-02
DAV: 21 -0.781701024309E+03 0.35566E-03 0.11978E-04 3900 0.158E-01 0.379E-02
DAV: 22 -0.781699390308E+03 0.16340E-02 0.37244E-03 4605 0.439E-01 0.801E-02
DAV: 23 -0.781699822783E+03 -0.43247E-03 -0.28380E-03 2925 0.823E-02 0.748E-02
DAV: 24 -0.781699690860E+03 0.13192E-03 -0.13698E-05 3060 0.336E-02 0.701E-02
DAV: 25 -0.781699979614E+03 -0.28875E-03 0.15023E-04 3510 0.903E-02 0.556E-02
DAV: 26 -0.781700193853E+03 -0.21424E-03 -0.30294E-04 3570 0.775E-02 0.521E-02
DAV: 27 -0.781700535089E+03 -0.34124E-03 -0.25712E-04 3690 0.119E-01 0.673E-02
DAV: 28 -0.781700659424E+03 -0.12434E-03 -0.45066E-04 2955 0.483E-02 0.815E-02
DAV: 29 -0.781700776520E+03 -0.11710E-03 0.64594E-06 3015 0.385E-02 0.832E-02
DAV: 30 -0.781701048583E+03 -0.27206E-03 0.65702E-05 4035 0.101E-01 0.891E-02
DAV: 31 -0.781701415740E+03 -0.36716E-03 -0.66444E-05 3795 0.152E-01 0.103E-01
DAV: 32 -0.781701663944E+03 -0.24820E-03 -0.77293E-04 3000 0.853E-02 0.137E-01
DAV: 33 -0.781701753861E+03 -0.89918E-04 -0.10652E-04 2970 0.330E-02 0.144E-01
DAV: 34 -0.781701750660E+03 0.32015E-05 -0.22526E-05 2115 0.963E-03
144 T= 556. E= -.77401265E+03 F= -.78170175E+03 E0= -.78172724E+03 EK= 0.76891E+01 SP= 0.00E+00 SK= 0.00E+00
145 T= 543. E= -.77404672E+03 F= -.78155853E+03 E0= -.78155853E+03 EK= 0.75118E+01 SP= 0.00E+00 SK= 0.00E+00
146 T= 534. E= -.77399963E+03 F= -.78139058E+03 E0= -.78139058E+03 EK= 0.73909E+01 SP= 0.00E+00 SK= 0.00E+00
147 T= 556. E= -.77380924E+03 F= -.78150613E+03 E0= -.78150613E+03 EK= 0.76969E+01 SP= 0.00E+00 SK= 0.00E+00
148 T= 580. E= -.77359721E+03 F= -.78162567E+03 E0= -.78162567E+03 EK= 0.80285E+01 SP= 0.00E+00 SK= 0.00E+00
149 T= 618. E= -.77334461E+03 F= -.78189653E+03 E0= -.78189653E+03 EK= 0.85519E+01 SP= 0.00E+00 SK= 0.00E+00
150 T= 641. E= -.77321305E+03 F= -.78207510E+03 E0= -.78207510E+03 EK= 0.88621E+01 SP= 0.00E+00 SK= 0.00E+00
151 T= 641. E= -.77305748E+03 F= -.78192151E+03 E0= -.78192151E+03 EK= 0.88640E+01 SP= 0.00E+00 SK= 0.00E+00
152 T= 624. E= -.77262847E+03 F= -.78125211E+03 E0= -.78125211E+03 EK= 0.86236E+01 SP= 0.00E+00 SK= 0.00E+00
153 T= 576. E= -.77301893E+03 F= -.78098190E+03 E0= -.78098190E+03 EK= 0.79630E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757545322285E+03 0.24156E+02 -0.69579E+03 2520 0.177E+02
DAV: 2 -0.786046220806E+03 -0.28501E+02 -0.28486E+02 3000 0.308E+01
DAV: 3 -0.786394569246E+03 -0.34835E+00 -0.34827E+00 3000 0.359E+00
DAV: 4 -0.786404990014E+03 -0.10421E-01 -0.10419E-01 3000 0.561E-01 0.157E+01
DAV: 5 -0.781628785957E+03 0.47762E+01 -0.57882E+00 3000 0.636E+00 0.825E+00
DAV: 6 -0.780550957966E+03 0.10778E+01 -0.70516E+00 2970 0.642E+00 0.235E+00
DAV: 7 -0.780611462821E+03 -0.60505E-01 -0.13968E+00 2985 0.282E+00 0.228E+00
DAV: 8 -0.780612959637E+03 -0.14968E-02 -0.12277E-01 2955 0.824E-01 0.122E+00
DAV: 9 -0.780599717732E+03 0.13242E-01 -0.56489E-02 2985 0.595E-01 0.526E-01
DAV: 10 -0.780593668392E+03 0.60493E-02 -0.23651E-02 3405 0.511E-01 0.444E-01
DAV: 11 -0.780590775648E+03 0.28927E-02 -0.11622E-02 2940 0.267E-01 0.302E-01
DAV: 12 -0.780589151122E+03 0.16245E-02 -0.23106E-03 3000 0.147E-01 0.206E-01
DAV: 13 -0.780588126869E+03 0.10243E-02 -0.17254E-03 3330 0.221E-01 0.118E-01
DAV: 14 -0.780588154608E+03 -0.27739E-04 -0.20440E-03 2940 0.106E-01 0.937E-02
DAV: 15 -0.780588090966E+03 0.63642E-04 -0.37434E-04 3030 0.503E-02 0.541E-02
DAV: 16 -0.780588063860E+03 0.27106E-04 -0.18497E-04 3000 0.374E-02 0.306E-02
DAV: 17 -0.780588049025E+03 0.14835E-04 -0.61773E-05 2895 0.286E-02 0.182E-02
DAV: 18 -0.780588043316E+03 0.57087E-05 -0.19751E-05 2040 0.171E-02
154 T= 545. E= -.77304419E+03 F= -.78058804E+03 E0= -.78060994E+03 EK= 0.75439E+01 SP= 0.00E+00 SK= 0.00E+00
155 T= 578. E= -.77286597E+03 F= -.78086385E+03 E0= -.78086385E+03 EK= 0.79979E+01 SP= 0.00E+00 SK= 0.00E+00
156 T= 590. E= -.77315358E+03 F= -.78131408E+03 E0= -.78131408E+03 EK= 0.81605E+01 SP= 0.00E+00 SK= 0.00E+00
157 T= 592. E= -.77332133E+03 F= -.78151009E+03 E0= -.78151009E+03 EK= 0.81888E+01 SP= 0.00E+00 SK= 0.00E+00
158 T= 645. E= -.77303807E+03 F= -.78195373E+03 E0= -.78195373E+03 EK= 0.89157E+01 SP= 0.00E+00 SK= 0.00E+00
159 T= 637. E= -.77294728E+03 F= -.78175263E+03 E0= -.78175263E+03 EK= 0.88054E+01 SP= 0.00E+00 SK= 0.00E+00
160 T= 618. E= -.77294271E+03 F= -.78148926E+03 E0= -.78148926E+03 EK= 0.85465E+01 SP= 0.00E+00 SK= 0.00E+00
161 T= 614. E= -.77255715E+03 F= -.78105034E+03 E0= -.78105034E+03 EK= 0.84932E+01 SP= 0.00E+00 SK= 0.00E+00
162 T= 589. E= -.77208863E+03 F= -.78023561E+03 E0= -.78023561E+03 EK= 0.81470E+01 SP= 0.00E+00 SK= 0.00E+00
163 T= 596. E= -.77198928E+03 F= -.78023775E+03 E0= -.78023775E+03 EK= 0.82485E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753890853160E+03 0.26697E+02 -0.72909E+03 2520 0.180E+02
DAV: 2 -0.785650662916E+03 -0.31760E+02 -0.31737E+02 3000 0.327E+01
DAV: 3 -0.786042727011E+03 -0.39206E+00 -0.39196E+00 2985 0.384E+00
DAV: 4 -0.786054118708E+03 -0.11392E-01 -0.11390E-01 3000 0.591E-01 0.165E+01
DAV: 5 -0.781103613400E+03 0.49505E+01 -0.61889E+00 2940 0.656E+00 0.868E+00
DAV: 6 -0.780092788004E+03 0.10108E+01 -0.70461E+00 2970 0.635E+00 0.252E+00
DAV: 7 -0.780145275877E+03 -0.52488E-01 -0.14181E+00 2955 0.288E+00 0.230E+00
DAV: 8 -0.780149416805E+03 -0.41409E-02 -0.13982E-01 2955 0.896E-01 0.112E+00
DAV: 9 -0.780135964151E+03 0.13453E-01 -0.52042E-02 3000 0.600E-01 0.432E-01
DAV: 10 -0.780132854274E+03 0.31099E-02 -0.18986E-02 3375 0.464E-01 0.294E-01
DAV: 11 -0.780131615185E+03 0.12391E-02 -0.13408E-02 2940 0.319E-01 0.205E-01
DAV: 12 -0.780130892503E+03 0.72268E-03 -0.35249E-03 2955 0.149E-01 0.134E-01
DAV: 13 -0.780130054910E+03 0.83759E-03 -0.75181E-04 3075 0.112E-01 0.128E-01
DAV: 14 -0.780129139915E+03 0.91499E-03 -0.53887E-04 3435 0.114E-01 0.133E-01
DAV: 15 -0.780130511885E+03 -0.13720E-02 -0.57763E-04 3795 0.184E-01 0.119E-01
DAV: 16 -0.780131388476E+03 -0.87659E-03 -0.19945E-03 3570 0.144E-01 0.122E-01
DAV: 17 -0.780132641584E+03 -0.12531E-02 -0.11584E-03 3750 0.168E-01 0.144E-01
DAV: 18 -0.780125321416E+03 0.73202E-02 -0.71751E-03 4320 0.694E-01 0.266E-01
DAV: 19 -0.780131267855E+03 -0.59464E-02 0.47068E-03 4440 0.566E-01 0.141E-01
DAV: 20 -0.780132477843E+03 -0.12100E-02 -0.32739E-03 3000 0.130E-01 0.147E-01
DAV: 21 -0.780135766490E+03 -0.32886E-02 -0.33990E-03 4215 0.307E-01 0.226E-01
DAV: 22 -0.780140696338E+03 -0.49298E-02 -0.67370E-03 3390 0.297E-01 0.358E-01
DAV: 23 -0.780141226277E+03 -0.52994E-03 -0.25906E-03 2880 0.987E-02 0.397E-01
DAV: 24 -0.780142215521E+03 -0.98924E-03 -0.10840E-04 3390 0.453E-02 0.415E-01
DAV: 25 -0.780138384237E+03 0.38313E-02 -0.10789E-03 4095 0.178E-01 0.348E-01
DAV: 26 -0.780135937344E+03 0.24469E-02 -0.23514E-03 3630 0.163E-01 0.265E-01
DAV: 27 -0.780132361765E+03 0.35756E-02 -0.35547E-03 3945 0.306E-01 0.164E-01
DAV: 28 -0.780131101112E+03 0.12607E-02 -0.53223E-03 3000 0.236E-01 0.103E-01
DAV: 29 -0.780131060789E+03 0.40323E-04 -0.11885E-03 2925 0.704E-02 0.114E-01
DAV: 30 -0.780131146781E+03 -0.85992E-04 -0.58163E-06 2145 0.184E-02 0.114E-01
DAV: 31 -0.780130692217E+03 0.45456E-03 -0.60977E-05 3285 0.624E-02 0.119E-01
DAV: 32 -0.780127748411E+03 0.29438E-02 -0.12526E-03 4185 0.322E-01 0.198E-01
DAV: 33 -0.780127212782E+03 0.53563E-03 -0.30505E-03 3000 0.114E-01 0.211E-01
DAV: 34 -0.780127051491E+03 0.16129E-03 -0.17486E-04 2955 0.286E-02 0.222E-01
DAV: 35 -0.780127026147E+03 0.25344E-04 -0.55112E-06 1905 0.495E-03 0.223E-01
DAV: 36 -0.780126761535E+03 0.26461E-03 0.55805E-06 2220 0.251E-02 0.232E-01
DAV: 37 -0.780126861470E+03 -0.99934E-04 -0.14003E-05 1980 0.104E-02 0.234E-01
DAV: 38 -0.780127004598E+03 -0.14313E-03 -0.25711E-06 2070 0.110E-02 0.234E-01
DAV: 39 -0.780127053180E+03 -0.48582E-04 -0.47534E-06 1440 0.523E-03 0.233E-01
DAV: 40 -0.780127319374E+03 -0.26619E-03 0.25617E-06 2190 0.226E-02 0.226E-01
DAV: 41 -0.780127942446E+03 -0.62307E-03 -0.72402E-05 3435 0.613E-02 0.207E-01
DAV: 42 -0.780128243063E+03 -0.30062E-03 -0.14379E-04 2985 0.345E-02 0.195E-01
DAV: 43 -0.780128272900E+03 -0.29838E-04 -0.18704E-05 1905 0.829E-03 0.191E-01
DAV: 44 -0.780128417636E+03 -0.14474E-03 0.12246E-06 2040 0.186E-02 0.182E-01
DAV: 45 -0.780129419478E+03 -0.10018E-02 -0.23150E-04 3945 0.143E-01 0.126E-01
DAV: 46 -0.780129863543E+03 -0.44406E-03 -0.78371E-04 3000 0.719E-02 0.116E-01
DAV: 47 -0.780130031707E+03 -0.16816E-03 -0.89494E-05 2955 0.272E-02 0.112E-01
DAV: 48 -0.780130173972E+03 -0.14227E-03 -0.25784E-05 2490 0.219E-02 0.111E-01
DAV: 49 -0.780130297789E+03 -0.12382E-03 -0.12760E-05 2190 0.186E-02 0.110E-01
DAV: 50 -0.780130168023E+03 0.12977E-03 -0.41542E-06 2190 0.226E-02 0.112E-01
DAV: 51 -0.780130673965E+03 -0.50594E-03 -0.18357E-05 3480 0.714E-02 0.101E-01
DAV: 52 -0.780131753957E+03 -0.10800E-02 -0.10385E-03 3825 0.165E-01 0.118E-01
DAV: 53 -0.780132044402E+03 -0.29044E-03 -0.82610E-04 2970 0.560E-02 0.143E-01
DAV: 54 -0.780132109285E+03 -0.64883E-04 -0.22999E-05 2250 0.120E-02 0.145E-01
DAV: 55 -0.780132092922E+03 0.16363E-04 -0.20766E-06 1725 0.668E-03 0.142E-01
DAV: 56 -0.780132238884E+03 -0.14596E-03 -0.10340E-05 2205 0.187E-02 0.142E-01
DAV: 57 -0.780132894947E+03 -0.65606E-03 -0.23262E-04 3660 0.772E-02 0.163E-01
DAV: 58 -0.780132921733E+03 -0.26786E-04 -0.14317E-04 2940 0.200E-02 0.174E-01
DAV: 59 -0.780132924407E+03 -0.26734E-05 -0.11229E-06 1620 0.210E-03
164 T= 584. E= -.77205021E+03 F= -.78013292E+03 E0= -.78014591E+03 EK= 0.80827E+01 SP= 0.00E+00 SK= 0.00E+00
165 T= 574. E= -.77240572E+03 F= -.78034868E+03 E0= -.78034868E+03 EK= 0.79430E+01 SP= 0.00E+00 SK= 0.00E+00
166 T= 590. E= -.77279012E+03 F= -.78095438E+03 E0= -.78095438E+03 EK= 0.81643E+01 SP= 0.00E+00 SK= 0.00E+00
167 T= 558. E= -.77324263E+03 F= -.78096125E+03 E0= -.78096125E+03 EK= 0.77186E+01 SP= 0.00E+00 SK= 0.00E+00
168 T= 553. E= -.77337430E+03 F= -.78102298E+03 E0= -.78102298E+03 EK= 0.76487E+01 SP= 0.00E+00 SK= 0.00E+00
169 T= 561. E= -.77339563E+03 F= -.78115232E+03 E0= -.78115232E+03 EK= 0.77567E+01 SP= 0.00E+00 SK= 0.00E+00
170 T= 531. E= -.77366421E+03 F= -.78100775E+03 E0= -.78100775E+03 EK= 0.73435E+01 SP= 0.00E+00 SK= 0.00E+00
171 T= 542. E= -.77366188E+03 F= -.78116122E+03 E0= -.78116122E+03 EK= 0.74993E+01 SP= 0.00E+00 SK= 0.00E+00
172 T= 550. E= -.77310893E+03 F= -.78072046E+03 E0= -.78072046E+03 EK= 0.76115E+01 SP= 0.00E+00 SK= 0.00E+00
173 T= 552. E= -.77323727E+03 F= -.78087847E+03 E0= -.78087847E+03 EK= 0.76412E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761121511563E+03 0.19011E+02 -0.62746E+03 2520 0.166E+02
DAV: 2 -0.785689491990E+03 -0.24568E+02 -0.24554E+02 3000 0.287E+01
DAV: 3 -0.785985596371E+03 -0.29610E+00 -0.29603E+00 2985 0.332E+00
DAV: 4 -0.785994851611E+03 -0.92552E-02 -0.92541E-02 3030 0.518E-01 0.151E+01
DAV: 5 -0.781851609682E+03 0.41432E+01 -0.49996E+00 3000 0.600E+00 0.789E+00
DAV: 6 -0.780979179658E+03 0.87243E+00 -0.56611E+00 2970 0.589E+00 0.238E+00
DAV: 7 -0.781039788804E+03 -0.60609E-01 -0.11899E+00 2970 0.248E+00 0.222E+00
DAV: 8 -0.781034232206E+03 0.55566E-02 -0.11743E-01 3000 0.762E-01 0.140E+00
DAV: 9 -0.781032142543E+03 0.20897E-02 -0.41478E-02 2970 0.535E-01 0.743E-01
DAV: 10 -0.781025247497E+03 0.68950E-02 -0.18550E-02 3225 0.584E-01 0.281E-01
DAV: 11 -0.781025388797E+03 -0.14130E-03 -0.13310E-02 2955 0.271E-01 0.182E-01
DAV: 12 -0.781025153666E+03 0.23513E-03 -0.20620E-03 3000 0.126E-01 0.111E-01
DAV: 13 -0.781025049077E+03 0.10459E-03 -0.62621E-04 3015 0.745E-02 0.635E-02
DAV: 14 -0.781024978212E+03 0.70865E-04 -0.33811E-04 3000 0.627E-02 0.306E-02
DAV: 15 -0.781024926353E+03 0.51859E-04 -0.12511E-04 3360 0.611E-02 0.170E-02
DAV: 16 -0.781024928757E+03 -0.24041E-05 -0.17390E-04 3000 0.384E-02 0.180E-02
DAV: 17 -0.781024926965E+03 0.17918E-05 -0.21050E-05 2025 0.101E-02
174 T= 550. E= -.77342277E+03 F= -.78102493E+03 E0= -.78104049E+03 EK= 0.76022E+01 SP= 0.00E+00 SK= 0.00E+00
175 T= 568. E= -.77332247E+03 F= -.78117395E+03 E0= -.78117395E+03 EK= 0.78515E+01 SP= 0.00E+00 SK= 0.00E+00
176 T= 574. E= -.77337488E+03 F= -.78131132E+03 E0= -.78131132E+03 EK= 0.79364E+01 SP= 0.00E+00 SK= 0.00E+00
177 T= 581. E= -.77334736E+03 F= -.78138530E+03 E0= -.78138530E+03 EK= 0.80379E+01 SP= 0.00E+00 SK= 0.00E+00
178 T= 586. E= -.77318665E+03 F= -.78129154E+03 E0= -.78129154E+03 EK= 0.81049E+01 SP= 0.00E+00 SK= 0.00E+00
179 T= 560. E= -.77361681E+03 F= -.78135601E+03 E0= -.78135601E+03 EK= 0.77392E+01 SP= 0.00E+00 SK= 0.00E+00
180 T= 550. E= -.77351898E+03 F= -.78112962E+03 E0= -.78112962E+03 EK= 0.76106E+01 SP= 0.00E+00 SK= 0.00E+00
181 T= 558. E= -.77320501E+03 F= -.78092020E+03 E0= -.78092020E+03 EK= 0.77152E+01 SP= 0.00E+00 SK= 0.00E+00
182 T= 535. E= -.77332250E+03 F= -.78072143E+03 E0= -.78072143E+03 EK= 0.73989E+01 SP= 0.00E+00 SK= 0.00E+00
183 T= 532. E= -.77346364E+03 F= -.78082144E+03 E0= -.78082144E+03 EK= 0.73578E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753243278920E+03 0.27782E+02 -0.74783E+03 2520 0.182E+02
DAV: 2 -0.785644596551E+03 -0.32401E+02 -0.32376E+02 3030 0.331E+01
DAV: 3 -0.786033589319E+03 -0.38899E+00 -0.38890E+00 2970 0.382E+00
DAV: 4 -0.786044467948E+03 -0.10879E-01 -0.10877E-01 3030 0.582E-01 0.146E+01
DAV: 5 -0.781697663799E+03 0.43468E+01 -0.50883E+00 2970 0.618E+00 0.766E+00
DAV: 6 -0.780744501340E+03 0.95316E+00 -0.60646E+00 2985 0.639E+00 0.237E+00
DAV: 7 -0.780802256498E+03 -0.57755E-01 -0.12757E+00 2925 0.248E+00 0.232E+00
DAV: 8 -0.780779443919E+03 0.22813E-01 -0.12566E-01 2985 0.840E-01 0.147E+00
DAV: 9 -0.780773252993E+03 0.61909E-02 -0.48739E-02 2985 0.591E-01 0.720E-01
DAV: 10 -0.780770970795E+03 0.22822E-02 -0.16971E-02 3135 0.438E-01 0.328E-01
DAV: 11 -0.780771799736E+03 -0.82894E-03 -0.88107E-03 3285 0.293E-01 0.314E-01
DAV: 12 -0.780770267991E+03 0.15317E-02 -0.24520E-03 3195 0.196E-01 0.123E-01
DAV: 13 -0.780770277853E+03 -0.98619E-05 -0.12728E-03 2985 0.926E-02 0.744E-02
DAV: 14 -0.780770225258E+03 0.52594E-04 -0.41874E-04 3000 0.581E-02 0.370E-02
DAV: 15 -0.780770194011E+03 0.31248E-04 -0.65473E-05 3015 0.364E-02 0.240E-02
DAV: 16 -0.780770157354E+03 0.36656E-04 -0.57278E-05 3105 0.571E-02 0.161E-02
DAV: 17 -0.780770160196E+03 -0.28412E-05 -0.10524E-04 2970 0.238E-02 0.153E-02
DAV: 18 -0.780770155622E+03 0.45741E-05 -0.81501E-06 1920 0.103E-02
184 T= 533. E= -.77339170E+03 F= -.78077016E+03 E0= -.78080282E+03 EK= 0.73785E+01 SP= 0.00E+00 SK= 0.00E+00
185 T= 504. E= -.77347867E+03 F= -.78045449E+03 E0= -.78045449E+03 EK= 0.69758E+01 SP= 0.00E+00 SK= 0.00E+00
186 T= 473. E= -.77370966E+03 F= -.78024636E+03 E0= -.78024636E+03 EK= 0.65367E+01 SP= 0.00E+00 SK= 0.00E+00
187 T= 469. E= -.77371064E+03 F= -.78019697E+03 E0= -.78019697E+03 EK= 0.64863E+01 SP= 0.00E+00 SK= 0.00E+00
188 T= 483. E= -.77337998E+03 F= -.78005911E+03 E0= -.78005911E+03 EK= 0.66791E+01 SP= 0.00E+00 SK= 0.00E+00
189 T= 569. E= -.77299767E+03 F= -.78087014E+03 E0= -.78087014E+03 EK= 0.78725E+01 SP= 0.00E+00 SK= 0.00E+00
190 T= 557. E= -.77300864E+03 F= -.78070877E+03 E0= -.78070877E+03 EK= 0.77001E+01 SP= 0.00E+00 SK= 0.00E+00
191 T= 536. E= -.77325875E+03 F= -.78066809E+03 E0= -.78066809E+03 EK= 0.74093E+01 SP= 0.00E+00 SK= 0.00E+00
192 T= 548. E= -.77316957E+03 F= -.78075234E+03 E0= -.78075234E+03 EK= 0.75828E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762925128817E+03 0.17845E+02 -0.56342E+03 2520 0.159E+02
DAV: 2 -0.784581132154E+03 -0.21656E+02 -0.21648E+02 3000 0.271E+01
DAV: 3 -0.784829680437E+03 -0.24855E+00 -0.24851E+00 2970 0.304E+00
DAV: 4 -0.784836937675E+03 -0.72572E-02 -0.72563E-02 3000 0.473E-01 0.137E+01
DAV: 5 -0.781100411002E+03 0.37365E+01 -0.47001E+00 2955 0.560E+00 0.724E+00
DAV: 6 -0.780378928842E+03 0.72148E+00 -0.51374E+00 3030 0.555E+00 0.246E+00
DAV: 7 -0.780401821942E+03 -0.22893E-01 -0.98130E-01 3045 0.222E+00 0.242E+00
DAV: 8 -0.780390166484E+03 0.11655E-01 -0.12183E-01 2970 0.763E-01 0.164E+00
DAV: 9 -0.780388010399E+03 0.21561E-02 -0.54312E-02 2985 0.498E-01 0.921E-01
DAV: 10 -0.780386207590E+03 0.18028E-02 -0.53943E-02 3630 0.496E-01 0.577E-01
DAV: 11 -0.780383576431E+03 0.26312E-02 -0.18575E-02 3225 0.330E-01 0.277E-01
DAV: 12 -0.780383158056E+03 0.41838E-03 -0.51050E-03 3030 0.166E-01 0.157E-01
DAV: 13 -0.780383139920E+03 0.18136E-04 -0.16513E-03 3060 0.985E-02 0.783E-02
DAV: 14 -0.780383159361E+03 -0.19441E-04 -0.44647E-04 3075 0.522E-02 0.419E-02
DAV: 15 -0.780383166443E+03 -0.70821E-05 -0.15107E-04 3060 0.318E-02 0.264E-02
DAV: 16 -0.780383161839E+03 0.46037E-05 -0.47899E-05 2670 0.242E-02
193 T= 526. E= -.77310406E+03 F= -.78038316E+03 E0= -.78042340E+03 EK= 0.72791E+01 SP= 0.00E+00 SK= 0.00E+00
194 T= 549. E= -.77314977E+03 F= -.78074588E+03 E0= -.78074588E+03 EK= 0.75961E+01 SP= 0.00E+00 SK= 0.00E+00
195 T= 545. E= -.77330942E+03 F= -.78085025E+03 E0= -.78085025E+03 EK= 0.75408E+01 SP= 0.00E+00 SK= 0.00E+00
196 T= 541. E= -.77272139E+03 F= -.78019904E+03 E0= -.78019904E+03 EK= 0.74776E+01 SP= 0.00E+00 SK= 0.00E+00
197 T= 580. E= -.77280088E+03 F= -.78082086E+03 E0= -.78082086E+03 EK= 0.80200E+01 SP= 0.00E+00 SK= 0.00E+00
198 T= 526. E= -.77244086E+03 F= -.77971055E+03 E0= -.77971055E+03 EK= 0.72697E+01 SP= 0.00E+00 SK= 0.00E+00
199 T= 556. E= -.77195243E+03 F= -.77964822E+03 E0= -.77964822E+03 EK= 0.76958E+01 SP= 0.00E+00 SK= 0.00E+00
200 T= 551. E= -.77166842E+03 F= -.77929289E+03 E0= -.77929289E+03 EK= 0.76245E+01 SP= 0.00E+00 SK= 0.00E+00
201 T= 511. E= -.77211823E+03 F= -.77918439E+03 E0= -.77918439E+03 EK= 0.70662E+01 SP= 0.00E+00 SK= 0.00E+00
202 T= 520. E= -.77221322E+03 F= -.77940513E+03 E0= -.77940513E+03 EK= 0.71919E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758911209460E+03 0.21472E+02 -0.65123E+03 2520 0.171E+02
DAV: 2 -0.784465589790E+03 -0.25554E+02 -0.25541E+02 3000 0.293E+01
DAV: 3 -0.784769792735E+03 -0.30420E+00 -0.30413E+00 3000 0.338E+00
DAV: 4 -0.784779080075E+03 -0.92873E-02 -0.92856E-02 3000 0.527E-01 0.135E+01
DAV: 5 -0.780937831558E+03 0.38412E+01 -0.44104E+00 2970 0.540E+00 0.721E+00
DAV: 6 -0.780056991182E+03 0.88084E+00 -0.54116E+00 2955 0.572E+00 0.231E+00
DAV: 7 -0.780109852202E+03 -0.52861E-01 -0.10799E+00 2970 0.228E+00 0.232E+00
DAV: 8 -0.780087048312E+03 0.22804E-01 -0.10362E-01 2925 0.774E-01 0.167E+00
DAV: 9 -0.780072125951E+03 0.14922E-01 -0.62317E-02 3165 0.745E-01 0.103E+00
DAV: 10 -0.780074685817E+03 -0.25599E-02 -0.56055E-02 3210 0.657E-01 0.816E-01
DAV: 11 -0.780065337540E+03 0.93483E-02 -0.18255E-02 3195 0.482E-01 0.287E-01
DAV: 12 -0.780065746341E+03 -0.40880E-03 -0.14155E-02 2970 0.263E-01 0.185E-01
DAV: 13 -0.780065313106E+03 0.43324E-03 -0.25328E-03 2970 0.115E-01 0.946E-02
DAV: 14 -0.780065300782E+03 0.12323E-04 -0.66083E-04 3000 0.626E-02 0.475E-02
DAV: 15 -0.780065302789E+03 -0.20062E-05 -0.15861E-04 3405 0.426E-02 0.295E-02
DAV: 16 -0.780065295607E+03 0.71816E-05 -0.56956E-05 2940 0.297E-02
203 T= 556. E= -.77238211E+03 F= -.78006530E+03 E0= -.78009311E+03 EK= 0.76832E+01 SP= 0.00E+00 SK= 0.00E+00
204 T= 550. E= -.77198853E+03 F= -.77959521E+03 E0= -.77959521E+03 EK= 0.76067E+01 SP= 0.00E+00 SK= 0.00E+00
205 T= 571. E= -.77219117E+03 F= -.78009324E+03 E0= -.78009324E+03 EK= 0.79021E+01 SP= 0.00E+00 SK= 0.00E+00
206 T= 535. E= -.77288680E+03 F= -.78028378E+03 E0= -.78028378E+03 EK= 0.73970E+01 SP= 0.00E+00 SK= 0.00E+00
207 T= 511. E= -.77329020E+03 F= -.78035770E+03 E0= -.78035770E+03 EK= 0.70675E+01 SP= 0.00E+00 SK= 0.00E+00
208 T= 558. E= -.77323123E+03 F= -.78095046E+03 E0= -.78095046E+03 EK= 0.77192E+01 SP= 0.00E+00 SK= 0.00E+00
209 T= 594. E= -.77268905E+03 F= -.78090274E+03 E0= -.78090274E+03 EK= 0.82137E+01 SP= 0.00E+00 SK= 0.00E+00
210 T= 632. E= -.77259555E+03 F= -.78133658E+03 E0= -.78133658E+03 EK= 0.87410E+01 SP= 0.00E+00 SK= 0.00E+00
211 T= 663. E= -.77247414E+03 F= -.78163971E+03 E0= -.78163971E+03 EK= 0.91656E+01 SP= 0.00E+00 SK= 0.00E+00
212 T= 632. E= -.77290145E+03 F= -.78163846E+03 E0= -.78163846E+03 EK= 0.87370E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758576708185E+03 0.21489E+02 -0.67452E+03 2520 0.173E+02
DAV: 2 -0.786312548067E+03 -0.27736E+02 -0.27719E+02 3030 0.303E+01
DAV: 3 -0.786645576623E+03 -0.33303E+00 -0.33295E+00 3000 0.353E+00
DAV: 4 -0.786655515393E+03 -0.99388E-02 -0.99373E-02 3030 0.541E-01 0.145E+01
DAV: 5 -0.782516490390E+03 0.41390E+01 -0.48124E+00 2940 0.588E+00 0.770E+00
DAV: 6 -0.781509684615E+03 0.10068E+01 -0.56861E+00 2985 0.611E+00 0.221E+00
DAV: 7 -0.781581387628E+03 -0.71703E-01 -0.13039E+00 2970 0.268E+00 0.196E+00
DAV: 8 -0.781572858751E+03 0.85289E-02 -0.10413E-01 2985 0.692E-01 0.117E+00
DAV: 9 -0.781562795545E+03 0.10063E-01 -0.34134E-02 3000 0.453E-01 0.568E-01
DAV: 10 -0.781558413583E+03 0.43820E-02 -0.10219E-02 3015 0.459E-01 0.251E-01
DAV: 11 -0.781557948127E+03 0.46546E-03 -0.16207E-02 3000 0.361E-01 0.148E-01
DAV: 12 -0.781557713253E+03 0.23487E-03 -0.32827E-03 3015 0.158E-01 0.811E-02
DAV: 13 -0.781557560345E+03 0.15291E-03 -0.51188E-04 3000 0.707E-02 0.496E-02
DAV: 14 -0.781557367012E+03 0.19333E-03 -0.30647E-04 3315 0.106E-01 0.271E-02
DAV: 15 -0.781557362034E+03 0.49778E-05 -0.32285E-04 3000 0.522E-02 0.170E-02
DAV: 16 -0.781557369735E+03 -0.77009E-05 -0.10481E-04 2835 0.226E-02 0.243E-02
DAV: 17 -0.781557367236E+03 0.24984E-05 -0.10252E-05 1905 0.854E-03
213 T= 575. E= -.77360058E+03 F= -.78155737E+03 E0= -.78155976E+03 EK= 0.79568E+01 SP= 0.00E+00 SK= 0.00E+00
214 T= 530. E= -.77364897E+03 F= -.78098401E+03 E0= -.78098401E+03 EK= 0.73350E+01 SP= 0.00E+00 SK= 0.00E+00
215 T= 511. E= -.77354905E+03 F= -.78061624E+03 E0= -.78061624E+03 EK= 0.70672E+01 SP= 0.00E+00 SK= 0.00E+00
216 T= 534. E= -.77308148E+03 F= -.78046292E+03 E0= -.78046292E+03 EK= 0.73814E+01 SP= 0.00E+00 SK= 0.00E+00
217 T= 524. E= -.77282537E+03 F= -.78007018E+03 E0= -.78007018E+03 EK= 0.72448E+01 SP= 0.00E+00 SK= 0.00E+00
218 T= 506. E= -.77324372E+03 F= -.78023916E+03 E0= -.78023916E+03 EK= 0.69954E+01 SP= 0.00E+00 SK= 0.00E+00
219 T= 510. E= -.77366095E+03 F= -.78070805E+03 E0= -.78070805E+03 EK= 0.70471E+01 SP= 0.00E+00 SK= 0.00E+00
220 T= 518. E= -.77361424E+03 F= -.78077852E+03 E0= -.78077852E+03 EK= 0.71643E+01 SP= 0.00E+00 SK= 0.00E+00
221 T= 509. E= -.77391384E+03 F= -.78095333E+03 E0= -.78095333E+03 EK= 0.70395E+01 SP= 0.00E+00 SK= 0.00E+00
222 T= 496. E= -.77412948E+03 F= -.78098315E+03 E0= -.78098315E+03 EK= 0.68537E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764092438760E+03 0.17465E+02 -0.53763E+03 2520 0.154E+02
DAV: 2 -0.784991745685E+03 -0.20899E+02 -0.20888E+02 3000 0.264E+01
DAV: 3 -0.785253850143E+03 -0.26210E+00 -0.26205E+00 2985 0.312E+00
DAV: 4 -0.785261923929E+03 -0.80738E-02 -0.80726E-02 3000 0.489E-01 0.141E+01
DAV: 5 -0.781583543713E+03 0.36784E+01 -0.44824E+00 2985 0.587E+00 0.747E+00
DAV: 6 -0.780863872946E+03 0.71967E+00 -0.55333E+00 2940 0.606E+00 0.233E+00
DAV: 7 -0.780911520630E+03 -0.47648E-01 -0.12143E+00 3000 0.249E+00 0.246E+00
DAV: 8 -0.780896079863E+03 0.15441E-01 -0.11851E-01 3000 0.863E-01 0.165E+00
DAV: 9 -0.780894179903E+03 0.19000E-02 -0.53362E-02 3060 0.647E-01 0.101E+00
DAV: 10 -0.780881307198E+03 0.12873E-01 -0.24414E-02 3060 0.592E-01 0.336E-01
DAV: 11 -0.780880713926E+03 0.59327E-03 -0.20549E-02 3075 0.419E-01 0.253E-01
DAV: 12 -0.780880556466E+03 0.15746E-03 -0.77544E-03 2985 0.210E-01 0.134E-01
DAV: 13 -0.780880293572E+03 0.26289E-03 -0.10008E-03 3075 0.820E-02 0.837E-02
DAV: 14 -0.780880043921E+03 0.24965E-03 -0.59715E-04 3015 0.929E-02 0.545E-02
DAV: 15 -0.780879950992E+03 0.92929E-04 -0.45432E-04 3300 0.852E-02 0.447E-02
DAV: 16 -0.780879920212E+03 0.30780E-04 -0.30885E-04 3075 0.576E-02 0.249E-02
DAV: 17 -0.780879918482E+03 0.17306E-05 -0.10952E-04 2940 0.257E-02 0.164E-02
DAV: 18 -0.780879914029E+03 0.44530E-05 -0.88583E-06 1935 0.142E-02
223 T= 502. E= -.77394187E+03 F= -.78087991E+03 E0= -.78090882E+03 EK= 0.69380E+01 SP= 0.00E+00 SK= 0.00E+00
224 T= 490. E= -.77390995E+03 F= -.78068699E+03 E0= -.78068699E+03 EK= 0.67770E+01 SP= 0.00E+00 SK= 0.00E+00
225 T= 459. E= -.77425188E+03 F= -.78059643E+03 E0= -.78059643E+03 EK= 0.63446E+01 SP= 0.00E+00 SK= 0.00E+00
226 T= 486. E= -.77400507E+03 F= -.78073017E+03 E0= -.78073017E+03 EK= 0.67251E+01 SP= 0.00E+00 SK= 0.00E+00
227 T= 534. E= -.77371190E+03 F= -.78109924E+03 E0= -.78109924E+03 EK= 0.73873E+01 SP= 0.00E+00 SK= 0.00E+00
228 T= 534. E= -.77358546E+03 F= -.78096457E+03 E0= -.78096457E+03 EK= 0.73791E+01 SP= 0.00E+00 SK= 0.00E+00
229 T= 554. E= -.77395389E+03 F= -.78161265E+03 E0= -.78161265E+03 EK= 0.76588E+01 SP= 0.00E+00 SK= 0.00E+00
230 T= 503. E= -.77436298E+03 F= -.78132053E+03 E0= -.78132053E+03 EK= 0.69575E+01 SP= 0.00E+00 SK= 0.00E+00
231 T= 463. E= -.77469901E+03 F= -.78110864E+03 E0= -.78110864E+03 EK= 0.64096E+01 SP= 0.00E+00 SK= 0.00E+00
232 T= 446. E= -.77484275E+03 F= -.78100753E+03 E0= -.78100753E+03 EK= 0.61648E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.763403276449E+03 0.17477E+02 -0.58687E+03 2520 0.160E+02
DAV: 2 -0.785930568030E+03 -0.22527E+02 -0.22513E+02 3000 0.276E+01
DAV: 3 -0.786206331186E+03 -0.27576E+00 -0.27570E+00 2985 0.321E+00
DAV: 4 -0.786214707977E+03 -0.83768E-02 -0.83757E-02 3015 0.499E-01 0.150E+01
DAV: 5 -0.781897925786E+03 0.43168E+01 -0.55565E+00 2955 0.609E+00 0.775E+00
DAV: 6 -0.780993795238E+03 0.90413E+00 -0.57227E+00 3000 0.584E+00 0.230E+00
DAV: 7 -0.781045572237E+03 -0.51777E-01 -0.11303E+00 3000 0.241E+00 0.213E+00
DAV: 8 -0.781042667099E+03 0.29051E-02 -0.10015E-01 2940 0.692E-01 0.115E+00
DAV: 9 -0.781034874298E+03 0.77928E-02 -0.33201E-02 3000 0.449E-01 0.463E-01
DAV: 10 -0.781033557514E+03 0.13168E-02 -0.79223E-03 3165 0.336E-01 0.192E-01
DAV: 11 -0.781033626173E+03 -0.68659E-04 -0.82270E-03 3000 0.233E-01 0.141E-01
DAV: 12 -0.781033453195E+03 0.17298E-03 -0.10163E-03 2985 0.835E-02 0.809E-02
DAV: 13 -0.781033364130E+03 0.89065E-04 -0.23405E-04 3000 0.520E-02 0.394E-02
DAV: 14 -0.781033272343E+03 0.91787E-04 -0.20883E-04 3075 0.874E-02 0.323E-02
DAV: 15 -0.781033272727E+03 -0.38367E-06 -0.23699E-04 2985 0.388E-02 0.219E-02
DAV: 16 -0.781033269352E+03 0.33741E-05 -0.38200E-05 2505 0.153E-02
233 T= 464. E= -.77461178E+03 F= -.78103327E+03 E0= -.78103585E+03 EK= 0.64215E+01 SP= 0.00E+00 SK= 0.00E+00
234 T= 499. E= -.77405572E+03 F= -.78095410E+03 E0= -.78095410E+03 EK= 0.68984E+01 SP= 0.00E+00 SK= 0.00E+00
235 T= 505. E= -.77368783E+03 F= -.78067071E+03 E0= -.78067071E+03 EK= 0.69829E+01 SP= 0.00E+00 SK= 0.00E+00
236 T= 527. E= -.77361868E+03 F= -.78091318E+03 E0= -.78091318E+03 EK= 0.72945E+01 SP= 0.00E+00 SK= 0.00E+00
237 T= 500. E= -.77389877E+03 F= -.78081949E+03 E0= -.78081949E+03 EK= 0.69207E+01 SP= 0.00E+00 SK= 0.00E+00
238 T= 497. E= -.77403060E+03 F= -.78090901E+03 E0= -.78090901E+03 EK= 0.68784E+01 SP= 0.00E+00 SK= 0.00E+00
239 T= 491. E= -.77424077E+03 F= -.78103340E+03 E0= -.78103340E+03 EK= 0.67926E+01 SP= 0.00E+00 SK= 0.00E+00
240 T= 463. E= -.77445846E+03 F= -.78086889E+03 E0= -.78086889E+03 EK= 0.64104E+01 SP= 0.00E+00 SK= 0.00E+00
241 T= 478. E= -.77432099E+03 F= -.78093435E+03 E0= -.78093435E+03 EK= 0.66134E+01 SP= 0.00E+00 SK= 0.00E+00
242 T= 524. E= -.77389778E+03 F= -.78115064E+03 E0= -.78115064E+03 EK= 0.72529E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764286819646E+03 0.16746E+02 -0.53015E+03 2520 0.154E+02
DAV: 2 -0.784719454428E+03 -0.20433E+02 -0.20422E+02 3000 0.263E+01
DAV: 3 -0.784969393256E+03 -0.24994E+00 -0.24989E+00 3000 0.308E+00
DAV: 4 -0.784976975272E+03 -0.75820E-02 -0.75811E-02 3000 0.479E-01 0.138E+01
DAV: 5 -0.781194384998E+03 0.37826E+01 -0.48556E+00 2940 0.581E+00 0.721E+00
DAV: 6 -0.780411404538E+03 0.78298E+00 -0.51600E+00 2985 0.583E+00 0.226E+00
DAV: 7 -0.780457236802E+03 -0.45832E-01 -0.10697E+00 2970 0.235E+00 0.224E+00
DAV: 8 -0.780450992375E+03 0.62444E-02 -0.10779E-01 2895 0.748E-01 0.154E+00
DAV: 9 -0.780457328338E+03 -0.63360E-02 -0.47523E-02 3645 0.677E-01 0.146E+00
DAV: 10 -0.780437791109E+03 0.19537E-01 -0.25870E-02 3345 0.509E-01 0.468E-01
DAV: 11 -0.780438120745E+03 -0.32964E-03 -0.11665E-02 3000 0.318E-01 0.208E-01
DAV: 12 -0.780438075898E+03 0.44847E-04 -0.57266E-03 2970 0.203E-01 0.140E-01
DAV: 13 -0.780437873056E+03 0.20284E-03 -0.13070E-03 3225 0.111E-01 0.706E-02