[CP2K-user] [CP2K:19641] convergence problem of NEB calculations
theta
wishkb90 at gmail.com
Mon Dec 11 03:39:18 UTC 2023
Hi,
I'm doing NEB calculations, but the structures are not going to converge.
Can anybody suggest the problem? I have attached input and output.
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Loading vasp/6.4.0
Loading requirement: aocc/3.2.0
running 128 mpi-ranks, on 1 nodes
each image running on 32 cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 4 cores, 8 groups
vasp.6.4.0 14Feb23 (build Jul 16 2023 20:22:41) complex
POSCAR found type information on POSCAR FeH O Yb
01/POSCAR found : 4 types and 161 ions
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
scaLAPACK will be used
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR FeH O Yb
00/POSCAR found : 4 types and 161 ions
POSCAR found type information on POSCAR FeH O Yb
05/POSCAR found : 4 types and 161 ions
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.152210876909E+05 0.15221E+05 -0.49596E+05 11776 0.183E+03
DAV: 2 0.212920648143E+04 -0.13092E+05 -0.11832E+05 11776 0.547E+02
DAV: 3 -0.908127251910E+03 -0.30373E+04 -0.27357E+04 12560 0.240E+02
DAV: 4 -0.130496521797E+04 -0.39684E+03 -0.37534E+03 14576 0.865E+01
DAV: 5 -0.132497032925E+04 -0.20005E+02 -0.19803E+02 15680 0.208E+01 0.216E+02
RMM: 6 -0.140151312943E+04 -0.76543E+02 -0.30424E+03 13269 0.972E+01 0.408E+02
RMM: 7 -0.103947144832E+04 0.36204E+03 -0.40864E+02 11776 0.392E+01 0.100E+02
RMM: 8 -0.109822150859E+04 -0.58750E+02 -0.55715E+01 12151 0.106E+01 0.111E+02
RMM: 9 -0.111356840649E+04 -0.15347E+02 -0.11388E+02 12562 0.192E+01 0.129E+02
RMM: 10 -0.107860434303E+04 0.34964E+02 -0.32582E+01 11800 0.111E+01 0.745E+01
RMM: 11 -0.109512972782E+04 -0.16525E+02 -0.16587E+01 11777 0.731E+00 0.860E+01
RMM: 12 -0.107522721469E+04 0.19903E+02 -0.19581E+01 11846 0.892E+00 0.527E+01
RMM: 13 -0.106725727929E+04 0.79699E+01 -0.59258E+00 11783 0.440E+00 0.455E+01
RMM: 14 -0.106867642007E+04 -0.14191E+01 -0.14211E+00 12694 0.178E+00 0.467E+01
RMM: 15 -0.106837438127E+04 0.30204E+00 -0.36612E-01 13848 0.716E-01 0.452E+01
RMM: 16 -0.106825898126E+04 0.11540E+00 -0.49161E-02 14511 0.231E-01 0.450E+01
RMM: 17 -0.106841488018E+04 -0.15590E+00 -0.21788E-02 11834 0.213E-01 0.448E+01
RMM: 18 -0.106842785024E+04 -0.12970E-01 -0.51404E-03 11932 0.802E-02 0.448E+01
RMM: 19 -0.106852805475E+04 -0.10020E+00 -0.20385E-02 12709 0.238E-01 0.450E+01
RMM: 20 -0.107039624277E+04 -0.18682E+01 -0.40741E-01 18875 0.106E+00 0.445E+01
RMM: 21 -0.107194590969E+04 -0.15497E+01 -0.59018E-01 19520 0.119E+00 0.432E+01
RMM: 22 -0.107296140507E+04 -0.10155E+01 -0.48090E-01 19348 0.109E+00 0.426E+01
RMM: 23 -0.107379495341E+04 -0.83355E+00 -0.29512E-01 19066 0.929E-01 0.423E+01
RMM: 24 -0.107452305744E+04 -0.72810E+00 -0.53250E-01 19793 0.124E+00 0.417E+01
RMM: 25 -0.107515733118E+04 -0.63427E+00 -0.55408E-01 19670 0.125E+00 0.404E+01
RMM: 26 -0.107556383257E+04 -0.40650E+00 -0.73150E-01 20000 0.148E+00 0.373E+01
RMM: 27 -0.107538030229E+04 0.18353E+00 -0.72229E-01 19698 0.143E+00 0.348E+01
RMM: 28 -0.107503631726E+04 0.34399E+00 -0.50261E-01 19228 0.114E+00 0.306E+01
RMM: 29 -0.107579524806E+04 -0.75893E+00 -0.55634E-01 19583 0.124E+00 0.275E+01
RMM: 30 -0.107552218751E+04 0.27306E+00 -0.44486E-01 19489 0.112E+00 0.234E+01
RMM: 31 -0.107484312277E+04 0.67906E+00 -0.45048E-01 19659 0.110E+00 0.197E+01
RMM: 32 -0.107473278883E+04 0.11033E+00 -0.22866E-01 18849 0.752E-01 0.172E+01
RMM: 33 -0.107502679618E+04 -0.29401E+00 -0.75098E-02 16880 0.453E-01 0.165E+01
RMM: 34 -0.107511400798E+04 -0.87212E-01 -0.81475E-03 12921 0.155E-01 0.162E+01
RMM: 35 -0.107545288444E+04 -0.33888E+00 -0.10576E-01 18463 0.537E-01 0.144E+01
RMM: 36 -0.107561468954E+04 -0.16181E+00 -0.99913E-02 18714 0.522E-01 0.121E+01
RMM: 37 -0.107565872422E+04 -0.44035E-01 -0.90668E-02 18419 0.501E-01 0.995E+00
RMM: 38 -0.107567672052E+04 -0.17996E-01 -0.79981E-02 18178 0.467E-01 0.793E+00
RMM: 39 -0.107566829850E+04 0.84220E-02 -0.26339E-02 15760 0.270E-01 0.674E+00
RMM: 40 -0.107570997698E+04 -0.41678E-01 -0.36082E-02 16500 0.312E-01 0.577E+00
RMM: 41 -0.107575135572E+04 -0.41379E-01 -0.26086E-02 15690 0.265E-01 0.508E+00
RMM: 42 -0.107576038624E+04 -0.90305E-02 -0.13103E-02 14257 0.204E-01 0.437E+00
RMM: 43 -0.107574748904E+04 0.12897E-01 -0.18801E-02 15194 0.249E-01 0.394E+00
RMM: 44 -0.107574726937E+04 0.21967E-03 -0.59866E-03 12526 0.151E-01 0.356E+00
RMM: 45 -0.107575276267E+04 -0.54933E-02 -0.86998E-03 14012 0.157E-01 0.308E+00
RMM: 46 -0.107574742999E+04 0.53327E-02 -0.47746E-03 12777 0.118E-01 0.274E+00
RMM: 47 -0.107573733368E+04 0.10096E-01 -0.57085E-03 13656 0.118E-01 0.246E+00
RMM: 48 -0.107572911520E+04 0.82185E-02 -0.32673E-03 12489 0.920E-02 0.235E+00
RMM: 49 -0.107572312424E+04 0.59910E-02 -0.19101E-03 11525 0.677E-02 0.233E+00
RMM: 50 -0.107572122454E+04 0.18997E-02 -0.50949E-04 9583 0.323E-02 0.233E+00
RMM: 51 -0.107567675795E+04 0.44467E-01 -0.39988E-02 19545 0.344E-01 0.232E+00
RMM: 52 -0.107568339035E+04 -0.66324E-02 -0.12213E-03 11050 0.547E-02 0.226E+00
RMM: 53 -0.107569709035E+04 -0.13700E-01 -0.58324E-03 15604 0.131E-01 0.214E+00
RMM: 54 -0.107571226136E+04 -0.15171E-01 -0.14993E-02 18266 0.208E-01 0.215E+00
RMM: 55 -0.107571850984E+04 -0.62485E-02 -0.48550E-03 15385 0.118E-01 0.216E+00
RMM: 56 -0.107569031662E+04 0.28193E-01 -0.30765E-02 18890 0.290E-01 0.257E+00
RMM: 57 -0.107569053752E+04 -0.22090E-03 -0.81547E-04 10192 0.393E-02 0.249E+00
RMM: 58 -0.107569515499E+04 -0.46175E-02 -0.22695E-03 12398 0.865E-02 0.252E+00
RMM: 59 -0.107569294188E+04 0.22131E-02 -0.68380E-04 9384 0.483E-02 0.248E+00
RMM: 60 -0.107569154337E+04 0.13985E-02 -0.16205E-03 11808 0.726E-02 0.240E+00
RMM: 61 -0.107574847451E+04 -0.56931E-01 -0.83133E-02 19946 0.452E-01 0.319E+00
RMM: 62 -0.107574329695E+04 0.51776E-02 -0.77709E-03 16321 0.157E-01 0.263E+00
RMM: 63 -0.107574093883E+04 0.23581E-02 -0.80763E-03 18210 0.166E-01 0.199E+00
RMM: 64 -0.107574753954E+04 -0.66007E-02 -0.52393E-03 15936 0.123E-01 0.155E+00
RMM: 65 -0.107575023425E+04 -0.26947E-02 -0.17832E-03 12387 0.751E-02 0.122E+00
RMM: 66 -0.107575650199E+04 -0.62677E-02 -0.48816E-03 15812 0.123E-01 0.878E-01
RMM: 67 -0.107575659033E+04 -0.88345E-04 -0.10627E-03 10738 0.622E-02 0.722E-01
RMM: 68 -0.107575600185E+04 0.58848E-03 -0.13809E-03 11329 0.705E-02 0.529E-01
RMM: 69 -0.107575716469E+04 -0.11628E-02 -0.45773E-04 9261 0.438E-02 0.420E-01
RMM: 70 -0.107575785123E+04 -0.68654E-03 -0.44039E-04 9003 0.412E-02 0.379E-01
RMM: 71 -0.107576136615E+04 -0.35149E-02 -0.12186E-03 10979 0.634E-02 0.376E-01
RMM: 72 -0.107576258075E+04 -0.12146E-02 -0.31233E-04 8463 0.343E-02 0.329E-01
RMM: 73 -0.107576359619E+04 -0.10154E-02 -0.19252E-04 7596 0.243E-02 0.322E-01
RMM: 74 -0.107576602904E+04 -0.24329E-02 -0.70607E-04 9351 0.474E-02 0.314E-01
RMM: 75 -0.107576988640E+04 -0.38574E-02 -0.20442E-03 12302 0.851E-02 0.302E-01
RMM: 76 -0.107577502376E+04 -0.51374E-02 -0.38983E-03 14808 0.122E-01 0.285E-01
RMM: 77 -0.107578167110E+04 -0.66473E-02 -0.87648E-03 17536 0.181E-01 0.250E-01
RMM: 78 -0.107578473891E+04 -0.30678E-02 -0.28572E-03 13723 0.101E-01 0.223E-01
RMM: 79 -0.107578527304E+04 -0.53413E-03 -0.37487E-04 8636 0.404E-02 0.206E-01
RMM: 80 -0.107578799664E+04 -0.27236E-02 -0.26320E-03 12964 0.977E-02
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
1 F= -.10757880E+04 E0= -.10757800E+04 d E =-.107579E+04 mag= 117.0175
BRION: g(F)= 0.267E+01 g(S)= 0.000E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107595894199E+04 -0.17367E+00 -0.83463E+01 12656 0.109E+01 0.370E+00
RMM: 2 -0.107626773028E+04 -0.30879E+00 -0.22576E+00 11776 0.240E+00 0.302E+00
RMM: 3 -0.107634540650E+04 -0.77676E-01 -0.50439E-01 12626 0.106E+00 0.237E+00
RMM: 4 -0.107634084256E+04 0.45639E-02 -0.86222E-02 13026 0.536E-01 0.176E+00
RMM: 5 -0.107634058983E+04 0.25273E-03 -0.30254E-02 12844 0.243E-01 0.119E+00
RMM: 6 -0.107634675822E+04 -0.61684E-02 -0.13024E-02 12112 0.175E-01 0.165E+00
RMM: 7 -0.107634923658E+04 -0.24784E-02 -0.55296E-03 11802 0.124E-01 0.132E+00
RMM: 8 -0.107635526365E+04 -0.60271E-02 -0.41005E-03 12211 0.969E-02 0.145E+00
RMM: 9 -0.107636190325E+04 -0.66396E-02 -0.42373E-03 12198 0.105E-01 0.135E+00
RMM: 10 -0.107636588569E+04 -0.39824E-02 -0.19144E-03 11538 0.692E-02 0.129E+00
RMM: 11 -0.107637418187E+04 -0.82962E-02 -0.56039E-03 14246 0.125E-01 0.118E+00
RMM: 12 -0.107639078599E+04 -0.16604E-01 -0.22879E-02 18060 0.261E-01 0.846E-01
RMM: 13 -0.107639163385E+04 -0.84786E-03 -0.14404E-03 11110 0.703E-02 0.790E-01
RMM: 14 -0.107640421174E+04 -0.12578E-01 -0.11030E-02 16323 0.179E-01 0.195E+00
RMM: 15 -0.107640456655E+04 -0.35482E-03 -0.41314E-04 8645 0.323E-02 0.202E+00
RMM: 16 -0.107640557429E+04 -0.10077E-02 -0.10411E-04 7563 0.181E-02 0.219E+00
RMM: 17 -0.107640547448E+04 0.99802E-04 -0.34462E-04 8964 0.301E-02
2 F= -.10764055E+04 E0= -.10763964E+04 d E =-.617478E+00 mag= 117.0085
BRION: g(F)= 0.122E+01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.85
eig: 0.852
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107652880347E+04 -0.12323E+00 -0.34391E+01 12368 0.695E+00 0.229E+00
RMM: 2 -0.107664132704E+04 -0.11252E+00 -0.10413E+00 11776 0.158E+00 0.191E+00
RMM: 3 -0.107667148253E+04 -0.30155E-01 -0.23066E-01 12924 0.694E-01 0.232E+00
RMM: 4 -0.107666723066E+04 0.42519E-02 -0.33333E-02 13675 0.304E-01 0.950E-01
RMM: 5 -0.107666905269E+04 -0.18220E-02 -0.10055E-02 12019 0.151E-01 0.165E+00
RMM: 6 -0.107667310961E+04 -0.40569E-02 -0.36764E-03 12298 0.903E-02 0.219E+00
RMM: 7 -0.107667111778E+04 0.19918E-02 -0.71338E-04 10072 0.373E-02 0.181E+00
RMM: 8 -0.107666860351E+04 0.25143E-02 -0.14939E-03 11267 0.608E-02 0.131E+00
RMM: 9 -0.107666708066E+04 0.15229E-02 -0.62982E-04 10479 0.459E-02 0.955E-01
RMM: 10 -0.107666483174E+04 0.22489E-02 -0.13494E-03 11262 0.656E-02 0.584E-01
RMM: 11 -0.107666349146E+04 0.13403E-02 -0.84191E-04 10707 0.571E-02 0.658E-01
RMM: 12 -0.107666261844E+04 0.87302E-03 -0.39209E-04 9327 0.381E-02 0.711E-01
RMM: 13 -0.107666244942E+04 0.16903E-03 -0.90113E-05 7097 0.167E-02 0.727E-01
RMM: 14 -0.107666352958E+04 -0.10802E-02 -0.18156E-04 7416 0.284E-02 0.648E-01
RMM: 15 -0.107666613741E+04 -0.26078E-02 -0.14268E-03 10944 0.706E-02 0.802E-01
RMM: 16 -0.107666936989E+04 -0.32325E-02 -0.10071E-03 10205 0.622E-02 0.141E+00
RMM: 17 -0.107666570888E+04 0.36610E-02 -0.88229E-04 9303 0.558E-02 0.697E-01
RMM: 18 -0.107666434469E+04 0.13642E-02 -0.54272E-04 8749 0.461E-02 0.572E-01
RMM: 19 -0.107666372673E+04 0.61796E-03 -0.28930E-04 7891 0.342E-02 0.601E-01
RMM: 20 -0.107666240503E+04 0.13217E-02 -0.54342E-04 8786 0.433E-02 0.714E-01
RMM: 21 -0.107666000481E+04 0.24002E-02 -0.86224E-04 10035 0.546E-02 0.960E-01
RMM: 22 -0.107666010201E+04 -0.97192E-04 -0.44028E-05 6930 0.146E-02
3 F= -.10766601E+04 E0= -.10766594E+04 d E =-.254628E+00 mag= 117.1578
BRION: g(F)= 0.699E+00 g(S)= 0.000E+00 retain N= 2 mean eig= 0.86
eig: 0.858 0.858
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107669506062E+04 -0.35056E-01 -0.17478E+01 12112 0.515E+00 0.194E+00
RMM: 2 -0.107675971852E+04 -0.64658E-01 -0.54004E-01 11776 0.124E+00 0.173E+00
RMM: 3 -0.107677334720E+04 -0.13629E-01 -0.12254E-01 12665 0.557E-01 0.156E+00
RMM: 4 -0.107677171625E+04 0.16309E-02 -0.21530E-02 13351 0.249E-01 0.691E-01
RMM: 5 -0.107677188280E+04 -0.16655E-03 -0.53558E-03 12375 0.121E-01 0.575E-01
RMM: 6 -0.107677209252E+04 -0.20972E-03 -0.25209E-03 11272 0.809E-02 0.506E-01
RMM: 7 -0.107677229121E+04 -0.19868E-03 -0.97510E-04 10633 0.511E-02 0.201E-01
RMM: 8 -0.107677245267E+04 -0.16146E-03 -0.33278E-04 9196 0.299E-02 0.189E-01
RMM: 9 -0.107677258485E+04 -0.13218E-03 -0.17911E-04 7783 0.233E-02 0.114E-01
RMM: 10 -0.107677267156E+04 -0.86706E-04 -0.97219E-05 7434 0.174E-02
4 F= -.10767727E+04 E0= -.10767717E+04 d E =-.112570E+00 mag= 117.0052
BRION: g(F)= 0.397E+00 g(S)= 0.000E+00 retain N= 3 mean eig= 1.00
eig: 1.002 0.994 0.994
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107678317725E+04 -0.10592E-01 -0.13942E+01 12104 0.470E+00 0.140E+00
RMM: 2 -0.107682965743E+04 -0.46480E-01 -0.37477E-01 11776 0.111E+00 0.111E+00
RMM: 3 -0.107684143494E+04 -0.11778E-01 -0.83135E-02 12541 0.465E-01 0.103E+00
RMM: 4 -0.107684074525E+04 0.68969E-03 -0.14321E-02 12458 0.226E-01 0.625E-01
RMM: 5 -0.107684036551E+04 0.37975E-03 -0.42973E-03 12257 0.102E-01 0.394E-01
RMM: 6 -0.107684047544E+04 -0.10994E-03 -0.16332E-03 10979 0.610E-02 0.418E-01
RMM: 7 -0.107684056999E+04 -0.94550E-04 -0.62872E-04 10096 0.432E-02
5 F= -.10768406E+04 E0= -.10768398E+04 d E =-.678984E-01 mag= 117.0006
BRION: g(F)= 0.209E+00 g(S)= 0.000E+00 retain N= 4 mean eig= 1.48
eig: 1.757 1.757 1.207 1.207
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107680669825E+04 0.33777E-01 -0.22371E+01 11920 0.601E+00 0.170E+00
RMM: 2 -0.107687906972E+04 -0.72371E-01 -0.60893E-01 11776 0.141E+00 0.129E+00
RMM: 3 -0.107689770254E+04 -0.18633E-01 -0.13752E-01 12773 0.593E-01 0.122E+00
RMM: 4 -0.107689688544E+04 0.81710E-03 -0.21709E-02 12613 0.275E-01 0.778E-01
RMM: 5 -0.107689639478E+04 0.49066E-03 -0.60534E-03 12779 0.120E-01 0.493E-01
RMM: 6 -0.107689646907E+04 -0.74291E-04 -0.21743E-03 11122 0.715E-02 0.542E-01
RMM: 7 -0.107689660501E+04 -0.13594E-03 -0.10881E-03 10829 0.568E-02 0.179E-01
RMM: 8 -0.107689688091E+04 -0.27590E-03 -0.44718E-04 9824 0.350E-02 0.185E-01
RMM: 9 -0.107689698606E+04 -0.10515E-03 -0.18065E-04 7813 0.231E-02 0.105E-01
RMM: 10 -0.107689710996E+04 -0.12390E-03 -0.87394E-05 7491 0.164E-02 0.824E-02
RMM: 11 -0.107689725797E+04 -0.14801E-03 -0.67915E-05 7280 0.145E-02 0.771E-02
RMM: 12 -0.107689746021E+04 -0.20224E-03 -0.88437E-05 7238 0.165E-02 0.728E-02
RMM: 13 -0.107689772318E+04 -0.26296E-03 -0.14336E-04 7378 0.211E-02 0.713E-02
RMM: 14 -0.107689820477E+04 -0.48159E-03 -0.50720E-04 8934 0.400E-02 0.685E-02
RMM: 15 -0.107689885333E+04 -0.64856E-03 -0.11525E-03 10743 0.619E-02 0.663E-02
RMM: 16 -0.107689933482E+04 -0.48149E-03 -0.78380E-04 9878 0.541E-02 0.620E-02
RMM: 17 -0.107689962798E+04 -0.29317E-03 -0.37114E-04 8524 0.360E-02 0.593E-02
RMM: 18 -0.107689997583E+04 -0.34784E-03 -0.47190E-04 9043 0.377E-02 0.575E-02
RMM: 19 -0.107690043933E+04 -0.46350E-03 -0.85587E-04 9951 0.529E-02 0.538E-02
RMM: 20 -0.107690097537E+04 -0.53605E-03 -0.13124E-03 11014 0.660E-02 0.533E-02
RMM: 21 -0.107690124357E+04 -0.26819E-03 -0.36403E-04 8687 0.370E-02 0.507E-02
RMM: 22 -0.107690141082E+04 -0.16726E-03 -0.19316E-04 7480 0.244E-02 0.507E-02
RMM: 23 -0.107690149645E+04 -0.85628E-04 -0.63585E-05 6909 0.127E-02
6 F= -.10769015E+04 E0= -.10769007E+04 d E =-.609265E-01 mag= 117.0000
BRION: g(F)= 0.137E+00 g(S)= 0.000E+00 retain N= 5 mean eig= 1.90
eig: 2.940 2.940 1.316 1.146 1.146
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107690458622E+04 -0.31754E-02 -0.21944E+00 12336 0.182E+00 0.504E-01
RMM: 2 -0.107691172508E+04 -0.71389E-02 -0.65241E-02 11776 0.415E-01 0.426E-01
RMM: 3 -0.107691356737E+04 -0.18423E-02 -0.14062E-02 12662 0.178E-01 0.408E-01
RMM: 4 -0.107691351337E+04 0.53996E-04 -0.20912E-03 12558 0.809E-02 0.193E-01
RMM: 5 -0.107691352015E+04 -0.67791E-05 -0.56905E-04 9676 0.402E-02
7 F= -.10769135E+04 E0= -.10769128E+04 d E =-.120237E-01 mag= 117.0000
BRION: g(F)= 0.996E-01 g(S)= 0.000E+00 retain N= 6 mean eig= 2.01
eig: 3.967 3.967 1.302 1.294 1.294 0.218
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107689333520E+04 0.20178E-01 -0.13507E+01 11904 0.473E+00 0.122E+00
RMM: 2 -0.107693492109E+04 -0.41586E-01 -0.34752E-01 11778 0.107E+00 0.798E-01
RMM: 3 -0.107694575983E+04 -0.10839E-01 -0.76773E-02 12450 0.444E-01 0.650E-01
RMM: 4 -0.107694633170E+04 -0.57187E-03 -0.12266E-02 12933 0.208E-01 0.580E-01
RMM: 5 -0.107694625916E+04 0.72540E-04 -0.28621E-03 12131 0.861E-02 0.338E-01
RMM: 6 -0.107694667442E+04 -0.41526E-03 -0.13437E-03 11022 0.586E-02 0.313E-01
RMM: 7 -0.107694717236E+04 -0.49793E-03 -0.80763E-04 10673 0.475E-02 0.167E-01
RMM: 8 -0.107694753488E+04 -0.36253E-03 -0.30523E-04 8930 0.303E-02 0.154E-01
RMM: 9 -0.107694785876E+04 -0.32388E-03 -0.19876E-04 7933 0.236E-02 0.122E-01
RMM: 10 -0.107694818595E+04 -0.32719E-03 -0.14689E-04 7721 0.204E-02 0.109E-01
RMM: 11 -0.107694864095E+04 -0.45500E-03 -0.20122E-04 7721 0.245E-02 0.104E-01
RMM: 12 -0.107694934120E+04 -0.70025E-03 -0.47787E-04 8785 0.370E-02 0.981E-02
RMM: 13 -0.107695073117E+04 -0.13900E-02 -0.21848E-03 11984 0.819E-02 0.943E-02
RMM: 14 -0.107695161794E+04 -0.88677E-03 -0.11642E-03 10556 0.640E-02 0.879E-02
RMM: 15 -0.107695202386E+04 -0.40593E-03 -0.35717E-04 8599 0.351E-02 0.836E-02
RMM: 16 -0.107695264469E+04 -0.62083E-03 -0.71273E-04 9602 0.455E-02 0.773E-02
RMM: 17 -0.107695372769E+04 -0.10830E-02 -0.25566E-03 12412 0.890E-02 0.742E-02
RMM: 18 -0.107695443571E+04 -0.70802E-03 -0.12751E-03 10724 0.657E-02 0.628E-02
RMM: 19 -0.107695519888E+04 -0.76317E-03 -0.22549E-03 12314 0.845E-02 0.597E-02
RMM: 20 -0.107695554979E+04 -0.35091E-03 -0.49261E-04 9161 0.417E-02 0.485E-02
RMM: 21 -0.107695612568E+04 -0.57589E-03 -0.29909E-03 12762 0.948E-02 0.744E-02
RMM: 22 -0.107695625968E+04 -0.13400E-03 -0.11801E-04 7429 0.211E-02 0.414E-02
RMM: 23 -0.107695654306E+04 -0.28337E-03 -0.98040E-04 9946 0.565E-02 0.583E-02
RMM: 24 -0.107695676036E+04 -0.21731E-03 -0.58157E-04 9137 0.430E-02 0.559E-02
RMM: 25 -0.107695701248E+04 -0.25211E-03 -0.60401E-04 9386 0.418E-02 0.357E-02
RMM: 26 -0.107695724842E+04 -0.23594E-03 -0.96169E-04 9937 0.533E-02 0.235E-02
RMM: 27 -0.107695735451E+04 -0.10609E-03 -0.46130E-04 8845 0.376E-02 0.294E-02
RMM: 28 -0.107695745641E+04 -0.10191E-03 -0.40611E-04 8588 0.342E-02 0.257E-02
RMM: 29 -0.107695753008E+04 -0.73667E-04 -0.19211E-04 7584 0.232E-02
8 F= -.10769575E+04 E0= -.10769570E+04 d E =-.440099E-01 mag= 117.0000
BRION: g(F)= 0.485E-01 g(S)= 0.000E+00 retain N= 7 mean eig= 2.79
eig: 4.856 4.856 3.352 3.352 0.907 0.907 1.307
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107695280058E+04 0.46558E-02 -0.52473E+00 11984 0.293E+00 0.723E-01
RMM: 2 -0.107696791273E+04 -0.15112E-01 -0.13611E-01 11782 0.632E-01 0.482E-01
RMM: 3 -0.107697186848E+04 -0.39557E-02 -0.29863E-02 12231 0.271E-01 0.410E-01
RMM: 4 -0.107697190664E+04 -0.38157E-04 -0.47734E-03 12960 0.131E-01 0.302E-01
RMM: 5 -0.107697173086E+04 0.17578E-03 -0.10668E-03 10874 0.530E-02 0.169E-01
RMM: 6 -0.107697166179E+04 0.69071E-04 -0.50429E-04 9928 0.338E-02
9 F= -.10769717E+04 E0= -.10769712E+04 d E =-.141317E-01 mag= 117.0000
BRION: g(F)= 0.437E-01 g(S)= 0.000E+00 retain N= 8 mean eig= 3.43
eig: 7.032 7.032 4.254 4.254 1.142 1.142 1.454 1.165
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107697300574E+04 -0.12749E-02 -0.21210E+00 12048 0.189E+00 0.475E-01
RMM: 2 -0.107697892845E+04 -0.59227E-02 -0.50196E-02 11815 0.396E-01 0.318E-01
RMM: 3 -0.107698055403E+04 -0.16256E-02 -0.11341E-02 12412 0.171E-01 0.274E-01
RMM: 4 -0.107698059465E+04 -0.40622E-04 -0.19294E-03 12872 0.805E-02 0.182E-01
RMM: 5 -0.107698054658E+04 0.48073E-04 -0.37342E-04 9206 0.328E-02
10 F= -.10769805E+04 E0= -.10769801E+04 d E =-.888479E-02 mag= 117.0000
BRION: g(F)= 0.351E-01 g(S)= 0.000E+00 retain N= 9 mean eig= 3.73
eig: 7.688 7.688 4.076 4.076 3.401 3.401 1.358 0.938 0.938
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107697963582E+04 0.95883E-03 -0.20451E+00 11904 0.185E+00 0.477E-01
RMM: 2 -0.107698553657E+04 -0.59008E-02 -0.50804E-02 11806 0.385E-01 0.362E-01
RMM: 3 -0.107698710019E+04 -0.15636E-02 -0.11242E-02 12413 0.168E-01 0.302E-01
RMM: 4 -0.107698708484E+04 0.15348E-04 -0.18202E-03 12597 0.790E-02 0.167E-01
RMM: 5 -0.107698701171E+04 0.73129E-04 -0.37891E-04 9417 0.343E-02
11 F= -.10769870E+04 E0= -.10769866E+04 d E =-.646513E-02 mag= 117.0000
BRION: g(F)= 0.328E-01 g(S)= 0.000E+00 retain N= 10 mean eig= 3.92
eig: 7.969 7.969 4.811 4.811 4.421 3.023 3.023 0.929 0.929 1.302
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107697969024E+04 0.73946E-02 -0.49327E+00 11904 0.289E+00 0.723E-01
RMM: 2 -0.107699309617E+04 -0.13406E-01 -0.11071E-01 11868 0.576E-01 0.504E-01
RMM: 3 -0.107699666138E+04 -0.35652E-02 -0.24541E-02 12542 0.251E-01 0.378E-01
RMM: 4 -0.107699672172E+04 -0.60339E-04 -0.41913E-03 13323 0.115E-01 0.229E-01
RMM: 5 -0.107699659172E+04 0.13000E-03 -0.74883E-04 10387 0.446E-02 0.132E-01
RMM: 6 -0.107699652852E+04 0.63196E-04 -0.35239E-04 9309 0.293E-02
12 F= -.10769965E+04 E0= -.10769961E+04 d E =-.951681E-02 mag= 117.0000
BRION: g(F)= 0.214E-01 g(S)= 0.000E+00 retain N= 7 mean eig= 5.05
eig: 7.907 7.907 6.973 6.973 2.296 2.296 1.032
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698391395E+04 0.12678E-01 -0.51811E+00 11888 0.295E+00 0.747E-01
RMM: 2 -0.107699823914E+04 -0.14325E-01 -0.11632E-01 11874 0.586E-01 0.471E-01
RMM: 3 -0.107700211787E+04 -0.38787E-02 -0.25736E-02 12588 0.254E-01 0.351E-01
RMM: 4 -0.107700224667E+04 -0.12880E-03 -0.42423E-03 13309 0.114E-01 0.232E-01
RMM: 5 -0.107700211454E+04 0.13213E-03 -0.67960E-04 10362 0.435E-02 0.132E-01
RMM: 6 -0.107700204571E+04 0.68827E-04 -0.34456E-04 9314 0.291E-02
13 F= -.10770020E+04 E0= -.10770017E+04 d E =-.551719E-02 mag= 117.0000
BRION: g(F)= 0.165E-01 g(S)= 0.000E+00 retain N= 3 mean eig= 5.56
eig: 2.197 7.235 7.235
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700163949E+04 0.47505E-03 -0.13698E-01 12904 0.487E-01 0.126E-01
RMM: 2 -0.107700203812E+04 -0.39863E-03 -0.35977E-03 11787 0.103E-01 0.114E-01
RMM: 3 -0.107700212975E+04 -0.91629E-04 -0.73781E-04 11426 0.453E-02
14 F= -.10770021E+04 E0= -.10770018E+04 d E =-.840413E-04 mag= 117.0000
BRION: g(F)= 0.124E-01 g(S)= 0.000E+00 retain N= 3 mean eig= 5.74
eig: 7.609 7.609 2.006
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699614609E+04 0.58920E-02 -0.22546E+00 11904 0.194E+00 0.524E-01
RMM: 2 -0.107700275318E+04 -0.66071E-02 -0.50596E-02 11917 0.375E-01 0.310E-01
RMM: 3 -0.107700451042E+04 -0.17572E-02 -0.10915E-02 12610 0.162E-01 0.202E-01
RMM: 4 -0.107700455588E+04 -0.45461E-04 -0.16584E-03 12636 0.708E-02 0.140E-01
RMM: 5 -0.107700449897E+04 0.56908E-04 -0.25047E-04 8198 0.290E-02
15 F= -.10770045E+04 E0= -.10770042E+04 d E =-.236922E-02 mag= 117.0000
BRION: g(F)= 0.122E-01 g(S)= 0.000E+00 retain N= 3 mean eig= 3.48
eig: 6.821 0.999 2.628
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700048265E+04 0.40732E-02 -0.14862E+00 11904 0.159E+00 0.430E-01
RMM: 2 -0.107700470977E+04 -0.42271E-02 -0.31631E-02 11951 0.309E-01 0.290E-01
RMM: 3 -0.107700578946E+04 -0.10797E-02 -0.67722E-03 12288 0.131E-01 0.184E-01
RMM: 4 -0.107700582549E+04 -0.36030E-04 -0.11712E-03 12222 0.598E-02 0.117E-01
RMM: 5 -0.107700578944E+04 0.36045E-04 -0.19249E-04 7688 0.261E-02
16 F= -.10770058E+04 E0= -.10770055E+04 d E =-.129047E-02 mag= 117.0000
BRION: g(F)= 0.100E-01 g(S)= 0.000E+00 retain N= 4 mean eig= 4.24
eig: 7.021 7.021 1.454 1.454
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700191180E+04 0.39137E-02 -0.11971E+00 11904 0.142E+00 0.377E-01
RMM: 2 -0.107700527290E+04 -0.33611E-02 -0.26003E-02 11938 0.279E-01 0.273E-01
RMM: 3 -0.107700613760E+04 -0.86470E-03 -0.56108E-03 12193 0.120E-01 0.182E-01
RMM: 4 -0.107700616161E+04 -0.24012E-04 -0.98003E-04 12053 0.562E-02
17 F= -.10770062E+04 E0= -.10770059E+04 d E =-.372165E-03 mag= 117.0000
BRION: g(F)= 0.826E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 5.07
eig: 6.847 6.847 1.522
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700303599E+04 0.31016E-02 -0.85603E-01 12032 0.122E+00 0.282E-01
RMM: 2 -0.107700527226E+04 -0.22363E-02 -0.19198E-02 11938 0.244E-01 0.196E-01
RMM: 3 -0.107700583797E+04 -0.56571E-03 -0.41448E-03 12366 0.103E-01 0.160E-01
RMM: 4 -0.107700584318E+04 -0.52098E-05 -0.65550E-04 10924 0.479E-02
18 F= -.10770058E+04 E0= -.10770055E+04 d E =0.318433E-03 mag= 117.0000
BRION: g(F)= 0.710E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 4.97
eig: 7.306 7.306 1.867 3.401
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700266958E+04 0.31684E-02 -0.71952E-01 12016 0.111E+00 0.286E-01
RMM: 2 -0.107700468532E+04 -0.20157E-02 -0.15621E-02 12019 0.217E-01 0.170E-01
RMM: 3 -0.107700518488E+04 -0.49956E-03 -0.32355E-03 12397 0.896E-02 0.117E-01
RMM: 4 -0.107700520365E+04 -0.18765E-04 -0.49917E-04 9980 0.404E-02
19 F= -.10770052E+04 E0= -.10770049E+04 d E =0.639530E-03 mag= 117.0000
BRION: g(F)= 0.640E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.84
eig: 6.313 6.313 1.899
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699803625E+04 0.71486E-02 -0.15653E+00 11888 0.163E+00 0.434E-01
RMM: 2 -0.107700259638E+04 -0.45601E-02 -0.33814E-02 11987 0.319E-01 0.254E-01
RMM: 3 -0.107700374963E+04 -0.11533E-02 -0.71315E-03 12441 0.133E-01 0.167E-01
RMM: 4 -0.107700379385E+04 -0.44221E-04 -0.11466E-03 12163 0.597E-02 0.133E-01
RMM: 5 -0.107700376268E+04 0.31167E-04 -0.20516E-04 7754 0.263E-02
20 F= -.10770038E+04 E0= -.10770035E+04 d E =0.144096E-02 mag= 117.0000
BRION: g(F)= 0.669E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 5.57
eig: 1.566 7.565 7.565
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700365818E+04 0.13567E-03 -0.18404E-01 12248 0.563E-01 0.152E-01
RMM: 2 -0.107700422023E+04 -0.56205E-03 -0.44619E-03 11902 0.113E-01 0.129E-01
RMM: 3 -0.107700436244E+04 -0.14221E-03 -0.93141E-04 11479 0.502E-02 0.864E-02
RMM: 4 -0.107700436953E+04 -0.70844E-05 -0.15122E-04 6721 0.246E-02
21 F= -.10770044E+04 E0= -.10770041E+04 d E =-.606845E-03 mag= 117.0000
BRION: g(F)= 0.697E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.50
eig: 4.507 4.507 1.499
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700449554E+04 -0.13309E-03 -0.18564E-02 12672 0.181E-01 0.483E-02
RMM: 2 -0.107700454763E+04 -0.52088E-04 -0.43883E-04 8529 0.361E-02
22 F= -.10770045E+04 E0= -.10770043E+04 d E =-.178097E-03 mag= 117.0000
BRION: g(F)= 0.693E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 1.90
eig: 2.436 2.436 0.823
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700458697E+04 -0.91433E-04 -0.82885E-02 11904 0.379E-01 0.108E-01
RMM: 2 -0.107700484234E+04 -0.25537E-03 -0.18800E-03 12003 0.753E-02 0.817E-02
RMM: 3 -0.107700490656E+04 -0.64223E-04 -0.39140E-04 8909 0.320E-02
23 F= -.10770049E+04 E0= -.10770046E+04 d E =-.358936E-03 mag= 117.0000
BRION: g(F)= 0.676E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.46
eig: 3.220 3.220 0.943
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700214281E+04 0.26995E-02 -0.52391E-01 11904 0.941E-01 0.256E-01
RMM: 2 -0.107700371215E+04 -0.15693E-02 -0.11331E-02 11953 0.184E-01 0.151E-01
RMM: 3 -0.107700413360E+04 -0.42145E-03 -0.24098E-03 12279 0.779E-02 0.992E-02
RMM: 4 -0.107700415365E+04 -0.20047E-04 -0.37283E-04 8826 0.354E-02
24 F= -.10770042E+04 E0= -.10770039E+04 d E =0.752913E-03 mag= 117.0000
BRION: g(F)= 0.563E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 4.52
eig: 7.604 7.604 1.432 1.432
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700302120E+04 0.11124E-02 -0.15986E-01 11904 0.520E-01 0.141E-01
RMM: 2 -0.107700351612E+04 -0.49492E-03 -0.36971E-03 11950 0.109E-01 0.861E-02
RMM: 3 -0.107700364623E+04 -0.13011E-03 -0.79994E-04 11199 0.444E-02 0.565E-02
RMM: 4 -0.107700365834E+04 -0.12108E-04 -0.10853E-04 6768 0.213E-02
25 F= -.10770037E+04 E0= -.10770034E+04 d E =0.495305E-03 mag= 117.0000
BRION: g(F)= 0.677E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 3.89
eig: 7.867 7.867 1.444 1.444 0.850
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700358201E+04 0.64228E-04 -0.72251E-03 13120 0.114E-01 0.433E-02
RMM: 2 -0.107700361782E+04 -0.35809E-04 -0.17778E-04 6698 0.247E-02
26 F= -.10770036E+04 E0= -.10770034E+04 d E =0.405277E-04 mag= 117.0000
BRION: g(F)= 0.694E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 1.76
eig: 2.306 2.306 1.439 1.911 0.856
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700254527E+04 0.10367E-02 -0.25202E-01 11904 0.651E-01 0.153E-01
RMM: 2 -0.107700321983E+04 -0.67455E-03 -0.58808E-03 11836 0.131E-01 0.981E-02
RMM: 3 -0.107700340441E+04 -0.18458E-03 -0.12847E-03 11701 0.567E-02 0.733E-02
RMM: 4 -0.107700341300E+04 -0.85926E-05 -0.17715E-04 6886 0.268E-02
27 F= -.10770034E+04 E0= -.10770031E+04 d E =0.204814E-03 mag= 117.0000
BRION: g(F)= 0.670E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.78
eig: 5.091 5.091 2.303 1.652 1.652 0.883
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700344181E+04 -0.37400E-04 -0.38401E-03 12896 0.855E-02 0.418E-02
RMM: 2 -0.107700345968E+04 -0.17873E-04 -0.12572E-04 6529 0.203E-02
28 F= -.10770035E+04 E0= -.10770032E+04 d E =-.466804E-04 mag= 117.0000
BRION: g(F)= 0.735E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.74
eig: 4.077 4.077 3.126 3.126 1.160 0.857
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700144509E+04 0.19967E-02 -0.82313E-01 11848 0.118E+00 0.276E-01
RMM: 2 -0.107700366907E+04 -0.22240E-02 -0.18975E-02 11862 0.234E-01 0.165E-01
RMM: 3 -0.107700425864E+04 -0.58958E-03 -0.41299E-03 12510 0.101E-01 0.120E-01
RMM: 4 -0.107700427736E+04 -0.18717E-04 -0.61687E-04 10444 0.446E-02
29 F= -.10770043E+04 E0= -.10770040E+04 d E =-.817680E-03 mag= 117.0000
BRION: g(F)= 0.706E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 6.25
eig: 6.255
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700378133E+04 0.47731E-03 -0.55921E-02 11912 0.304E-01 0.109E-01
RMM: 2 -0.107700398593E+04 -0.20460E-03 -0.15231E-03 11742 0.674E-02 0.764E-02
RMM: 3 -0.107700404798E+04 -0.62048E-04 -0.34412E-04 8171 0.294E-02
30 F= -.10770040E+04 E0= -.10770038E+04 d E =0.229385E-03 mag= 117.0000
BRION: g(F)= 0.596E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.26
eig: 6.214 0.298
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700303980E+04 0.94613E-03 -0.26610E-01 11904 0.660E-01 0.159E-01
RMM: 2 -0.107700374583E+04 -0.70603E-03 -0.63141E-03 11854 0.131E-01 0.101E-01
RMM: 3 -0.107700394015E+04 -0.19432E-03 -0.14061E-03 11670 0.574E-02 0.777E-02
RMM: 4 -0.107700394217E+04 -0.20210E-05 -0.17915E-04 6918 0.277E-02
31 F= -.10770039E+04 E0= -.10770037E+04 d E =0.105804E-03 mag= 117.0000
BRION: g(F)= 0.731E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.97
eig: 7.107 7.107 0.701
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700398545E+04 -0.45297E-04 -0.43826E-02 11904 0.272E-01 0.693E-02
RMM: 2 -0.107700410946E+04 -0.12401E-03 -0.11246E-03 11706 0.566E-02 0.572E-02
RMM: 3 -0.107700414533E+04 -0.35872E-04 -0.24794E-04 6963 0.256E-02
32 F= -.10770041E+04 E0= -.10770039E+04 d E =-.203155E-03 mag= 117.0000
BRION: g(F)= 0.684E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.49
eig: 0.818 3.324 3.324
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700196253E+04 0.21469E-02 -0.56339E-01 11824 0.978E-01 0.220E-01
RMM: 2 -0.107700345085E+04 -0.14883E-02 -0.13205E-02 11907 0.198E-01 0.141E-01
RMM: 3 -0.107700384759E+04 -0.39674E-03 -0.28892E-03 12371 0.848E-02 0.109E-01
RMM: 4 -0.107700385827E+04 -0.10680E-04 -0.43271E-04 9549 0.380E-02
33 F= -.10770039E+04 E0= -.10770036E+04 d E =0.287062E-03 mag= 117.0000
BRION: g(F)= 0.624E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.64
eig: 1.261 6.328 6.328
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700353879E+04 0.30880E-03 -0.31887E-02 11944 0.236E-01 0.716E-02
RMM: 2 -0.107700361528E+04 -0.76493E-04 -0.71580E-04 11452 0.483E-02
34 F= -.10770036E+04 E0= -.10770034E+04 d E =0.242987E-03 mag= 117.0000
BRION: g(F)= 0.626E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.96
eig: 6.939 6.939 0.988 0.988
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700356463E+04 -0.25849E-04 -0.30261E-03 14568 0.830E-02 0.555E-02
RMM: 2 -0.107700358035E+04 -0.15714E-04 -0.11567E-04 6276 0.202E-02
35 F= -.10770036E+04 E0= -.10770033E+04 d E =0.349307E-04 mag= 117.0000
BRION: g(F)= 0.661E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 3.30
eig: 6.838 6.838 1.196 0.906 0.736
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700315912E+04 0.40552E-03 -0.10624E-01 11904 0.420E-01 0.963E-02
RMM: 2 -0.107700345536E+04 -0.29624E-03 -0.26017E-03 11841 0.867E-02 0.574E-02
RMM: 3 -0.107700353433E+04 -0.78970E-04 -0.54550E-04 9600 0.370E-02
36 F= -.10770035E+04 E0= -.10770033E+04 d E =0.460224E-04 mag= 117.0000
BRION: g(F)= 0.749E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.98
eig: 5.063 5.063 0.779 1.013
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700322597E+04 0.22939E-03 -0.35340E-02 11904 0.245E-01 0.682E-02
RMM: 2 -0.107700332974E+04 -0.10377E-03 -0.82851E-04 11611 0.507E-02 0.490E-02
RMM: 3 -0.107700336045E+04 -0.30709E-04 -0.19387E-04 6148 0.223E-02
37 F= -.10770034E+04 E0= -.10770031E+04 d E =0.173879E-03 mag= 117.0000
BRION: g(F)= 0.615E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 2.30
eig: 4.700 4.700 0.977 0.390 0.727
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700276442E+04 0.56532E-03 -0.75128E-02 11904 0.352E-01 0.972E-02
RMM: 2 -0.107700298658E+04 -0.22216E-03 -0.17347E-03 11794 0.711E-02 0.598E-02
RMM: 3 -0.107700304524E+04 -0.58670E-04 -0.37406E-04 8527 0.313E-02
38 F= -.10770030E+04 E0= -.10770028E+04 d E =0.315202E-03 mag= 117.0000
BRION: g(F)= 0.745E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.59
eig: 4.695 4.695 4.271 0.671 0.671 0.540
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700331316E+04 -0.32658E-03 -0.19721E-01 11872 0.577E-01 0.143E-01
RMM: 2 -0.107700384913E+04 -0.53598E-03 -0.44163E-03 11835 0.114E-01 0.886E-02
RMM: 3 -0.107700399685E+04 -0.14772E-03 -0.98211E-04 11503 0.495E-02 0.637E-02
RMM: 4 -0.107700399929E+04 -0.24349E-05 -0.13492E-04 6705 0.236E-02
39 F= -.10770040E+04 E0= -.10770037E+04 d E =-.954042E-03 mag= 117.0000
BRION: g(F)= 0.684E-02 g(S)= 0.000E+00 retain N= 7 mean eig= 2.91
eig: 5.235 4.683 4.683 4.549 0.425 0.425 0.355
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700410220E+04 -0.10534E-03 -0.34370E-02 11904 0.241E-01 0.603E-02
RMM: 2 -0.107700419593E+04 -0.93731E-04 -0.82277E-04 11561 0.500E-02
40 F= -.10770042E+04 E0= -.10770039E+04 d E =-.196641E-03 mag= 117.0000
BRION: g(F)= 0.759E-02 g(S)= 0.000E+00 retain N= 7 mean eig= 2.93
eig: 6.410 4.984 4.984 2.322 0.549 0.880 0.380
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700458423E+04 -0.48203E-03 -0.13010E-01 11904 0.468E-01 0.133E-01
RMM: 2 -0.107700497237E+04 -0.38814E-03 -0.28985E-03 12038 0.935E-02 0.992E-02
RMM: 3 -0.107700506937E+04 -0.96996E-04 -0.61979E-04 10608 0.395E-02
41 F= -.10770051E+04 E0= -.10770048E+04 d E =-.873439E-03 mag= 117.0000
BRION: g(F)= 0.665E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.47
eig: 1.473 1.473
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700339927E+04 0.15731E-02 -0.24209E-01 11856 0.638E-01 0.180E-01
RMM: 2 -0.107700415497E+04 -0.75571E-03 -0.54401E-03 11957 0.131E-01 0.117E-01
RMM: 3 -0.107700435564E+04 -0.20067E-03 -0.11528E-03 11524 0.548E-02 0.836E-02
RMM: 4 -0.107700436029E+04 -0.46492E-05 -0.17998E-04 6895 0.270E-02
42 F= -.10770044E+04 E0= -.10770041E+04 d E =0.709075E-03 mag= 117.0000
BRION: g(F)= 0.621E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 1.67
eig: 2.468 2.468 0.076
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700457171E+04 -0.21607E-03 -0.15048E-01 11872 0.506E-01 0.144E-01
RMM: 2 -0.107700502157E+04 -0.44985E-03 -0.33297E-03 11974 0.990E-02 0.850E-02
RMM: 3 -0.107700513923E+04 -0.11766E-03 -0.70574E-04 10913 0.417E-02 0.558E-02
RMM: 4 -0.107700514176E+04 -0.25281E-05 -0.93585E-05 6686 0.201E-02
43 F= -.10770051E+04 E0= -.10770049E+04 d E =-.781466E-03 mag= 117.0000
BRION: g(F)= 0.605E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.20
eig: 0.203
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700405374E+04 0.10855E-02 -0.11247E-01 11904 0.438E-01 0.111E-01
RMM: 2 -0.107700439384E+04 -0.34010E-03 -0.27161E-03 11911 0.918E-02 0.676E-02
RMM: 3 -0.107700448383E+04 -0.89986E-04 -0.57641E-04 9916 0.386E-02
44 F= -.10770045E+04 E0= -.10770042E+04 d E =0.657929E-03 mag= 117.0000
BRION: g(F)= 0.568E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.86
eig: 1.857 1.857
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700412329E+04 0.27055E-03 -0.33612E-02 11952 0.242E-01 0.731E-02
RMM: 2 -0.107700423009E+04 -0.10680E-03 -0.79329E-04 11636 0.519E-02 0.607E-02
RMM: 3 -0.107700425936E+04 -0.29273E-04 -0.19180E-04 6807 0.230E-02
45 F= -.10770043E+04 E0= -.10770040E+04 d E =0.224469E-03 mag= 117.0000
BRION: g(F)= 0.544E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.08
eig: 3.973 3.973 1.289
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700309766E+04 0.11324E-02 -0.15758E-01 11840 0.518E-01 0.142E-01
RMM: 2 -0.107700358514E+04 -0.48748E-03 -0.35420E-03 12003 0.107E-01 0.873E-02
RMM: 3 -0.107700371080E+04 -0.12566E-03 -0.76529E-04 11186 0.442E-02 0.567E-02
RMM: 4 -0.107700371579E+04 -0.49885E-05 -0.10542E-04 6715 0.213E-02
46 F= -.10770037E+04 E0= -.10770035E+04 d E =0.543573E-03 mag= 117.0000
BRION: g(F)= 0.598E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.32
eig: 5.415 5.415 1.230 1.230
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700381629E+04 -0.10549E-03 -0.84520E-03 12448 0.122E-01 0.429E-02
RMM: 2 -0.107700384837E+04 -0.32085E-04 -0.23292E-04 7177 0.269E-02
47 F= -.10770038E+04 E0= -.10770036E+04 d E =-.132584E-03 mag= 117.0000
BRION: g(F)= 0.724E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 1.70
eig: 1.173 1.970 1.970
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700326535E+04 0.55094E-03 -0.64340E-02 11904 0.327E-01 0.717E-02
RMM: 2 -0.107700343994E+04 -0.17459E-03 -0.16069E-03 11736 0.685E-02 0.584E-02
RMM: 3 -0.107700348271E+04 -0.42769E-04 -0.33316E-04 8184 0.298E-02
48 F= -.10770035E+04 E0= -.10770032E+04 d E =0.365662E-03 mag= 117.0000
BRION: g(F)= 0.733E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 1.32
eig: 1.495 1.460 1.460 0.858
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700324643E+04 0.19351E-03 -0.86222E-03 12016 0.124E-01 0.414E-02
RMM: 2 -0.107700326916E+04 -0.22737E-04 -0.23695E-04 7026 0.283E-02
49 F= -.10770033E+04 E0= -.10770030E+04 d E =0.213545E-03 mag= 117.0000
BRION: g(F)= 0.732E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 1.63
eig: 3.425 2.566 0.884 0.634 0.634
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700262284E+04 0.62358E-03 -0.75398E-02 11872 0.355E-01 0.858E-02
RMM: 2 -0.107700282313E+04 -0.20029E-03 -0.17646E-03 11767 0.716E-02 0.626E-02
RMM: 3 -0.107700287018E+04 -0.47055E-04 -0.36147E-04 8656 0.311E-02
50 F= -.10770029E+04 E0= -.10770026E+04 d E =0.398978E-03 mag= 117.0000
BRION: g(F)= 0.762E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.36
eig: 6.818 3.336 2.188 0.626 0.626 0.590
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700234668E+04 0.47645E-03 -0.43879E-02 11904 0.273E-01 0.703E-02
RMM: 2 -0.107700246049E+04 -0.11382E-03 -0.10294E-03 11672 0.576E-02 0.528E-02
RMM: 3 -0.107700248985E+04 -0.29358E-04 -0.23652E-04 7059 0.252E-02
51 F= -.10770025E+04 E0= -.10770022E+04 d E =0.380333E-03 mag= 117.0000
BRION: g(F)= 0.810E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 1.75
eig: 1.903 1.903 2.550 0.635
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698327642E+04 0.19184E-01 -0.65763E+00 11776 0.330E+00 0.724E-01
RMM: 2 -0.107700057513E+04 -0.17299E-01 -0.15192E-01 11866 0.671E-01 0.415E-01
RMM: 3 -0.107700495323E+04 -0.43781E-02 -0.31544E-02 12314 0.285E-01 0.292E-01
RMM: 4 -0.107700521455E+04 -0.26132E-03 -0.53648E-03 13620 0.125E-01 0.254E-01
RMM: 5 -0.107700508342E+04 0.13114E-03 -0.69820E-04 10137 0.432E-02 0.141E-01
RMM: 6 -0.107700494908E+04 0.13433E-03 -0.38561E-04 9713 0.310E-02 0.139E-01
RMM: 7 -0.107700496255E+04 -0.13464E-04 -0.27900E-04 8949 0.250E-02
52 F= -.10770050E+04 E0= -.10770047E+04 d E =-.247269E-02 mag= 117.0000
BRION: g(F)= 0.711E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 3.52
eig: 6.769 6.769 1.699 1.699 0.666
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700454276E+04 0.40632E-03 -0.11810E-01 12632 0.448E-01 0.124E-01
RMM: 2 -0.107700489916E+04 -0.35640E-03 -0.27512E-03 11863 0.919E-02 0.822E-02
RMM: 3 -0.107700500438E+04 -0.10523E-03 -0.62004E-04 10653 0.402E-02 0.708E-02
RMM: 4 -0.107700501495E+04 -0.10569E-04 -0.99385E-05 6753 0.207E-02
53 F= -.10770050E+04 E0= -.10770048E+04 d E =-.524081E-04 mag= 117.0000
BRION: g(F)= 0.541E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.77
eig: 6.017 6.017 2.275
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700275519E+04 0.22492E-02 -0.39314E-01 11840 0.800E-01 0.182E-01
RMM: 2 -0.107700381749E+04 -0.10623E-02 -0.94575E-03 11825 0.167E-01 0.105E-01
RMM: 3 -0.107700410023E+04 -0.28274E-03 -0.20283E-03 11869 0.718E-02 0.821E-02
RMM: 4 -0.107700411400E+04 -0.13767E-04 -0.29927E-04 7889 0.329E-02
54 F= -.10770041E+04 E0= -.10770039E+04 d E =0.900959E-03 mag= 117.0000
BRION: g(F)= 0.662E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 1.89
eig: 1.888
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700254670E+04 0.15535E-02 -0.59858E-01 11824 0.997E-01 0.223E-01
RMM: 2 -0.107700415440E+04 -0.16077E-02 -0.14092E-02 11819 0.206E-01 0.128E-01
RMM: 3 -0.107700459120E+04 -0.43680E-03 -0.30328E-03 12361 0.888E-02 0.914E-02
RMM: 4 -0.107700461937E+04 -0.28164E-04 -0.45646E-04 9746 0.390E-02
55 F= -.10770046E+04 E0= -.10770044E+04 d E =-.505374E-03 mag= 117.0000
BRION: g(F)= 0.602E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 4.90
eig: 3.247 6.555
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700462870E+04 -0.37499E-04 -0.32918E-03 12648 0.798E-02 0.466E-02
RMM: 2 -0.107700463543E+04 -0.67240E-05 -0.11674E-04 6443 0.189E-02
56 F= -.10770046E+04 E0= -.10770044E+04 d E =-.160587E-04 mag= 117.0000
BRION: g(F)= 0.690E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.93
eig: 4.604 2.962 1.232
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700387677E+04 0.75193E-03 -0.89519E-02 11904 0.384E-01 0.864E-02
RMM: 2 -0.107700412449E+04 -0.24772E-03 -0.21978E-03 11797 0.795E-02 0.558E-02
RMM: 3 -0.107700418911E+04 -0.64621E-04 -0.45277E-04 9370 0.343E-02
57 F= -.10770042E+04 E0= -.10770040E+04 d E =0.446317E-03 mag= 117.0000
BRION: g(F)= 0.706E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.13
eig: 4.447 4.516 3.074 0.491
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700155711E+04 0.25674E-02 -0.49106E-01 11808 0.903E-01 0.195E-01
RMM: 2 -0.107700282696E+04 -0.12699E-02 -0.11456E-02 11816 0.188E-01 0.124E-01
RMM: 3 -0.107700315301E+04 -0.32605E-03 -0.25029E-03 12355 0.806E-02 0.101E-01
RMM: 4 -0.107700315893E+04 -0.59171E-05 -0.37859E-04 9012 0.359E-02
58 F= -.10770032E+04 E0= -.10770029E+04 d E =0.103018E-02 mag= 117.0000
BRION: g(F)= 0.714E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 4.24
eig: 7.431 5.908 5.908 1.818 0.115
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700334950E+04 -0.19648E-03 -0.29125E-02 11904 0.221E-01 0.661E-02
RMM: 2 -0.107700342595E+04 -0.76456E-04 -0.78260E-04 11492 0.467E-02
59 F= -.10770034E+04 E0= -.10770032E+04 d E =-.267021E-03 mag= 117.0000
BRION: g(F)= 0.613E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.22
eig: 3.718 0.354 2.585
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700193735E+04 0.14121E-02 -0.54497E-01 11792 0.961E-01 0.227E-01
RMM: 2 -0.107700347727E+04 -0.15399E-02 -0.12694E-02 11876 0.196E-01 0.148E-01
RMM: 3 -0.107700386199E+04 -0.38472E-03 -0.26281E-03 12087 0.830E-02 0.101E-01
RMM: 4 -0.107700387911E+04 -0.17117E-04 -0.44521E-04 9441 0.377E-02
60 F= -.10770039E+04 E0= -.10770037E+04 d E =-.453158E-03 mag= 117.0000
BRION: g(F)= 0.635E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.22
eig: 1.636 1.738 3.289
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700344285E+04 0.41914E-03 -0.86525E-02 11904 0.386E-01 0.102E-01
RMM: 2 -0.107700367296E+04 -0.23011E-03 -0.18924E-03 11989 0.779E-02 0.679E-02
RMM: 3 -0.107700372771E+04 -0.54748E-04 -0.39790E-04 9095 0.318E-02
61 F= -.10770037E+04 E0= -.10770035E+04 d E =0.151404E-03 mag= 117.0000
BRION: g(F)= 0.644E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.57
eig: 3.042 3.042 2.096 2.096
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700283709E+04 0.83587E-03 -0.31590E-01 11808 0.733E-01 0.184E-01
RMM: 2 -0.107700372311E+04 -0.88603E-03 -0.69910E-03 11933 0.145E-01 0.125E-01
RMM: 3 -0.107700395225E+04 -0.22914E-03 -0.14432E-03 11689 0.621E-02 0.884E-02
RMM: 4 -0.107700396012E+04 -0.78623E-05 -0.23224E-04 7054 0.299E-02
62 F= -.10770040E+04 E0= -.10770037E+04 d E =-.232408E-03 mag= 117.0000
BRION: g(F)= 0.689E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 5.27
eig: 0.642 7.586 7.586
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700154795E+04 0.24043E-02 -0.40414E-01 11808 0.821E-01 0.184E-01
RMM: 2 -0.107700260230E+04 -0.10543E-02 -0.91572E-03 11959 0.164E-01 0.106E-01
RMM: 3 -0.107700284754E+04 -0.24524E-03 -0.18461E-03 11990 0.679E-02 0.741E-02
RMM: 4 -0.107700284743E+04 0.10568E-06 -0.25459E-04 7548 0.303E-02
63 F= -.10770028E+04 E0= -.10770026E+04 d E =0.111268E-02 mag= 117.0000
BRION: g(F)= 0.678E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 6.25
eig: 5.957 6.540
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699836230E+04 0.44852E-02 -0.12179E+00 11776 0.144E+00 0.342E-01
RMM: 2 -0.107700177280E+04 -0.34105E-02 -0.27808E-02 11900 0.290E-01 0.195E-01
RMM: 3 -0.107700265495E+04 -0.88215E-03 -0.57599E-03 12164 0.123E-01 0.126E-01
RMM: 4 -0.107700271079E+04 -0.55843E-04 -0.99495E-04 11882 0.548E-02
64 F= -.10770027E+04 E0= -.10770025E+04 d E =0.136638E-03 mag= 117.0000
BRION: g(F)= 0.728E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 5.28
eig: 5.656 4.912
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700125598E+04 0.13990E-02 -0.34425E-01 11808 0.764E-01 0.192E-01
RMM: 2 -0.107700220657E+04 -0.95059E-03 -0.79594E-03 11867 0.153E-01 0.103E-01
RMM: 3 -0.107700247251E+04 -0.26594E-03 -0.16690E-03 11782 0.659E-02 0.636E-02
RMM: 4 -0.107700249126E+04 -0.18750E-04 -0.24781E-04 7450 0.302E-02
65 F= -.10770025E+04 E0= -.10770023E+04 d E =0.219528E-03 mag= 117.0000
BRION: g(F)= 0.774E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 6.65
eig: 5.885 7.037 7.037
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700252160E+04 -0.49090E-04 -0.86226E-02 11824 0.386E-01 0.912E-02
RMM: 2 -0.107700275474E+04 -0.23313E-03 -0.20214E-03 11803 0.786E-02 0.516E-02
RMM: 3 -0.107700282187E+04 -0.67130E-04 -0.44174E-04 9132 0.344E-02
66 F= -.10770028E+04 E0= -.10770026E+04 d E =-.330604E-03 mag= 117.0000
BRION: g(F)= 0.718E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 6.06
eig: 6.060 6.060
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700150449E+04 0.12502E-02 -0.16631E-01 11824 0.535E-01 0.141E-01
RMM: 2 -0.107700200819E+04 -0.50370E-03 -0.37558E-03 11967 0.110E-01 0.781E-02
RMM: 3 -0.107700213942E+04 -0.13123E-03 -0.81909E-04 11358 0.456E-02 0.454E-02
RMM: 4 -0.107700214280E+04 -0.33873E-05 -0.10347E-04 6700 0.217E-02
67 F= -.10770021E+04 E0= -.10770019E+04 d E =0.679065E-03 mag= 117.0000
BRION: g(F)= 0.816E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.45
eig: 1.446 1.446
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700201795E+04 0.12147E-03 -0.81551E-04 13320 0.423E-02 0.306E-02
RMM: 2 -0.107700202332E+04 -0.53716E-05 -0.33598E-05 6205 0.119E-02
68 F= -.10770020E+04 E0= -.10770018E+04 d E =0.119482E-03 mag= 117.0000
BRION: g(F)= 0.844E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 1.17
eig: 1.109 1.201 1.201
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700170771E+04 0.31024E-03 -0.19881E-01 11872 0.587E-01 0.152E-01
RMM: 2 -0.107700228724E+04 -0.57952E-03 -0.42881E-03 11945 0.113E-01 0.855E-02
RMM: 3 -0.107700243501E+04 -0.14777E-03 -0.86623E-04 11427 0.477E-02 0.512E-02
RMM: 4 -0.107700244079E+04 -0.57792E-05 -0.12706E-04 6680 0.224E-02
69 F= -.10770024E+04 E0= -.10770022E+04 d E =-.417467E-03 mag= 117.0000
BRION: g(F)= 0.802E-02 g(S)= 0.000E+00 BRIONS problems: POTIM should be increased
retain N= 1 mean eig= 8.13
eig: 8.127
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700213007E+04 0.30494E-03 -0.28162E-02 11904 0.224E-01 0.630E-02
RMM: 2 -0.107700220864E+04 -0.78573E-04 -0.65349E-04 11065 0.457E-02
70 F= -.10770022E+04 E0= -.10770020E+04 d E =0.232144E-03 mag= 117.0000
BRION: g(F)= 0.851E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.57
eig: 0.570
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700144042E+04 0.68966E-03 -0.10130E-01 11824 0.416E-01 0.107E-01
RMM: 2 -0.107700172183E+04 -0.28141E-03 -0.21443E-03 11782 0.815E-02 0.686E-02
RMM: 3 -0.107700180052E+04 -0.78696E-04 -0.47903E-04 9437 0.357E-02
71 F= -.10770018E+04 E0= -.10770016E+04 d E =0.408122E-03 mag= 117.0000
BRION: g(F)= 0.770E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.34
eig: 1.299 1.372
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700139578E+04 0.32605E-03 -0.11055E-02 11904 0.142E-01 0.527E-02
RMM: 2 -0.107700143740E+04 -0.41620E-04 -0.29715E-04 7944 0.319E-02
72 F= -.10770014E+04 E0= -.10770012E+04 d E =0.363126E-03 mag= 117.0000
BRION: g(F)= 0.856E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.82
eig: 6.881 0.195 1.395
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699961374E+04 0.17820E-02 -0.93594E-01 11792 0.125E+00 0.421E-01
RMM: 2 -0.107700304607E+04 -0.34323E-02 -0.19462E-02 11991 0.246E-01 0.228E-01
RMM: 3 -0.107700392708E+04 -0.88101E-03 -0.40305E-03 12265 0.102E-01 0.117E-01
RMM: 4 -0.107700395926E+04 -0.32183E-04 -0.70745E-04 11033 0.462E-02
73 F= -.10770040E+04 E0= -.10770037E+04 d E =-.252186E-02 mag= 117.0000
BRION: g(F)= 0.819E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.28
eig: 5.837 5.837 1.383 0.049
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700291605E+04 0.10110E-02 -0.66185E-01 11776 0.105E+00 0.357E-01
RMM: 2 -0.107700533522E+04 -0.24192E-02 -0.13785E-02 12098 0.209E-01 0.194E-01
RMM: 3 -0.107700589811E+04 -0.56289E-03 -0.28050E-03 12519 0.835E-02 0.102E-01
RMM: 4 -0.107700589722E+04 0.89152E-06 -0.45144E-04 9697 0.370E-02
74 F= -.10770059E+04 E0= -.10770057E+04 d E =-.193796E-02 mag= 117.0000
BRION: g(F)= 0.621E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.57
eig: 0.498 6.611 6.611
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700610035E+04 -0.20224E-03 -0.43240E-02 12744 0.271E-01 0.912E-02
RMM: 2 -0.107700623138E+04 -0.13103E-03 -0.91034E-04 11711 0.551E-02 0.547E-02
RMM: 3 -0.107700626053E+04 -0.29155E-04 -0.21450E-04 6995 0.236E-02
75 F= -.10770063E+04 E0= -.10770060E+04 d E =-.363315E-03 mag= 117.0000
BRION: g(F)= 0.567E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.06
eig: 4.371 4.371 0.430
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700537823E+04 0.85315E-03 -0.99054E-02 11824 0.399E-01 0.147E-01
RMM: 2 -0.107700578111E+04 -0.40289E-03 -0.24440E-03 11832 0.823E-02 0.983E-02
RMM: 3 -0.107700588695E+04 -0.10584E-03 -0.52953E-04 10072 0.360E-02 0.783E-02
RMM: 4 -0.107700588307E+04 0.38779E-05 -0.77743E-05 6649 0.191E-02
76 F= -.10770059E+04 E0= -.10770057E+04 d E =0.377456E-03 mag= 117.0000
BRION: g(F)= 0.419E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.12
eig: 5.419 5.419 1.155 0.480
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700638545E+04 -0.49850E-03 -0.40535E-02 11872 0.260E-01 0.760E-02
RMM: 2 -0.107700652068E+04 -0.13523E-03 -0.10393E-03 11687 0.541E-02 0.451E-02
RMM: 3 -0.107700655854E+04 -0.37862E-04 -0.22783E-04 6848 0.241E-02
77 F= -.10770066E+04 E0= -.10770063E+04 d E =-.675469E-03 mag= 117.0000
BRION: g(F)= 0.444E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.02
eig: 1.239 4.792
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700468381E+04 0.18369E-02 -0.24977E-01 11792 0.645E-01 0.222E-01
RMM: 2 -0.107700560981E+04 -0.92600E-03 -0.51965E-03 11912 0.128E-01 0.122E-01
RMM: 3 -0.107700584596E+04 -0.23615E-03 -0.10875E-03 11593 0.530E-02 0.618E-02
RMM: 4 -0.107700585257E+04 -0.66067E-05 -0.16510E-04 6851 0.252E-02
78 F= -.10770059E+04 E0= -.10770056E+04 d E =0.705975E-03 mag= 117.0000
BRION: g(F)= 0.356E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.90
eig: 5.053 1.756 4.904
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700274103E+04 0.31049E-02 -0.49966E-01 11776 0.919E-01 0.297E-01
RMM: 2 -0.107700450740E+04 -0.17664E-02 -0.10848E-02 11922 0.185E-01 0.168E-01
RMM: 3 -0.107700493383E+04 -0.42643E-03 -0.22277E-03 12105 0.755E-02 0.961E-02
RMM: 4 -0.107700494465E+04 -0.10822E-04 -0.36753E-04 8845 0.350E-02
79 F= -.10770049E+04 E0= -.10770047E+04 d E =0.907912E-03 mag= 117.0000
BRION: g(F)= 0.322E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.93
eig: 5.376 3.213 3.213
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699930991E+04 0.56239E-02 -0.88527E-01 11776 0.123E+00 0.366E-01
RMM: 2 -0.107700221791E+04 -0.29080E-02 -0.19161E-02 12037 0.245E-01 0.201E-01
RMM: 3 -0.107700291180E+04 -0.69389E-03 -0.38416E-03 12286 0.985E-02 0.112E-01
RMM: 4 -0.107700293287E+04 -0.21072E-04 -0.62217E-04 10825 0.438E-02
80 F= -.10770029E+04 E0= -.10770027E+04 d E =0.201179E-02 mag= 117.0000
BRION: g(F)= 0.257E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.21
eig: 0.663 5.765
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700105999E+04 0.18518E-02 -0.21680E-01 11920 0.609E-01 0.168E-01
RMM: 2 -0.107700168608E+04 -0.62610E-03 -0.45915E-03 12036 0.120E-01 0.102E-01
RMM: 3 -0.107700183345E+04 -0.14737E-03 -0.94411E-04 11285 0.491E-02 0.690E-02
RMM: 4 -0.107700183824E+04 -0.47911E-05 -0.14365E-04 6787 0.243E-02
81 F= -.10770018E+04 E0= -.10770016E+04 d E =0.109463E-02 mag= 117.0000
BRION: g(F)= 0.265E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.03
eig: 3.815 2.254
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700089347E+04 0.93998E-03 -0.71529E-02 12440 0.350E-01 0.981E-02
RMM: 2 -0.107700110760E+04 -0.21414E-03 -0.14533E-03 11854 0.667E-02 0.686E-02
RMM: 3 -0.107700116117E+04 -0.53563E-04 -0.30071E-04 8043 0.288E-02
82 F= -.10770012E+04 E0= -.10770009E+04 d E =0.677073E-03 mag= 117.0000
BRION: g(F)= 0.210E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.71
eig: 6.359 6.359 1.407
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699646337E+04 0.46442E-02 -0.63691E-01 11776 0.104E+00 0.298E-01
RMM: 2 -0.107699848190E+04 -0.20185E-02 -0.13490E-02 12022 0.204E-01 0.165E-01
RMM: 3 -0.107699898415E+04 -0.50225E-03 -0.27862E-03 12476 0.842E-02 0.893E-02
RMM: 4 -0.107699899989E+04 -0.15735E-04 -0.42238E-04 9453 0.361E-02
83 F= -.10769990E+04 E0= -.10769988E+04 d E =0.216128E-02 mag= 117.0000
BRION: g(F)= 0.224E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 4.35
eig: 5.901 5.901 1.247
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699909525E+04 -0.11110E-03 -0.12299E-02 13016 0.147E-01 0.623E-02
RMM: 2 -0.107699913776E+04 -0.42507E-04 -0.33969E-04 8511 0.325E-02
84 F= -.10769991E+04 E0= -.10769989E+04 d E =-.137873E-03 mag= 117.0000
BRION: g(F)= 0.282E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.77
eig: 1.199 3.549 3.549
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699944236E+04 -0.34710E-03 -0.25771E-01 11792 0.662E-01 0.166E-01
RMM: 2 -0.107700018068E+04 -0.73832E-03 -0.56856E-03 11910 0.131E-01 0.111E-01
RMM: 3 -0.107700037499E+04 -0.19432E-03 -0.12238E-03 11583 0.568E-02 0.795E-02
RMM: 4 -0.107700038030E+04 -0.53080E-05 -0.18546E-04 6842 0.272E-02
85 F= -.10770004E+04 E0= -.10770002E+04 d E =-.124254E-02 mag= 117.0000
BRION: g(F)= 0.262E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.11
eig: 4.385 4.385 1.028 2.640
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700042009E+04 -0.45103E-04 -0.90622E-04 11792 0.472E-02 0.294E-02
RMM: 2 -0.107700042035E+04 -0.26005E-06 -0.41517E-05 6027 0.136E-02
86 F= -.10770004E+04 E0= -.10770002E+04 d E =-.400551E-04 mag= 117.0000
BRION: g(F)= 0.237E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.88
eig: 3.671 0.088
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699983163E+04 0.58846E-03 -0.35151E-01 11776 0.762E-01 0.199E-01
RMM: 2 -0.107700086306E+04 -0.10314E-02 -0.77814E-03 11939 0.154E-01 0.115E-01
RMM: 3 -0.107700111342E+04 -0.25036E-03 -0.15712E-03 11674 0.643E-02 0.758E-02
RMM: 4 -0.107700112058E+04 -0.71580E-05 -0.24972E-04 7422 0.296E-02
87 F= -.10770011E+04 E0= -.10770009E+04 d E =-.700222E-03 mag= 117.0000
BRION: g(F)= 0.288E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.34
eig: 3.650 0.093 3.290
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700071406E+04 0.39936E-03 -0.35317E-01 11776 0.769E-01 0.194E-01
RMM: 2 -0.107700170914E+04 -0.99508E-03 -0.77348E-03 12038 0.152E-01 0.107E-01
RMM: 3 -0.107700192687E+04 -0.21773E-03 -0.14514E-03 11691 0.608E-02 0.635E-02
RMM: 4 -0.107700192619E+04 0.67975E-06 -0.21133E-04 7183 0.270E-02
88 F= -.10770019E+04 E0= -.10770017E+04 d E =-.805617E-03 mag= 117.0000
BRION: g(F)= 0.278E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.68
eig: 0.017 2.344 5.672
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700152184E+04 0.40503E-03 -0.38982E-02 12624 0.251E-01 0.100E-01
RMM: 2 -0.107700167046E+04 -0.14862E-03 -0.74454E-04 11562 0.485E-02 0.586E-02
RMM: 3 -0.107700170334E+04 -0.32879E-04 -0.15690E-04 6727 0.210E-02
89 F= -.10770017E+04 E0= -.10770015E+04 d E =0.222857E-03 mag= 117.0000
BRION: g(F)= 0.292E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.65
eig: 0.136 1.360 2.718 6.385
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700135840E+04 0.31205E-03 -0.39165E-02 11840 0.255E-01 0.903E-02
RMM: 2 -0.107700149801E+04 -0.13961E-03 -0.82508E-04 11581 0.521E-02 0.582E-02
RMM: 3 -0.107700153241E+04 -0.34401E-04 -0.19263E-04 6796 0.231E-02
90 F= -.10770015E+04 E0= -.10770013E+04 d E =0.170924E-03 mag= 117.0000
BRION: g(F)= 0.310E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 2.61
eig: 5.116 5.116 0.432 1.195 1.195
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700105959E+04 0.43842E-03 -0.13817E-02 12144 0.153E-01 0.658E-02
RMM: 2 -0.107700112200E+04 -0.62417E-04 -0.31873E-04 8397 0.332E-02
91 F= -.10770011E+04 E0= -.10770009E+04 d E =0.410408E-03 mag= 117.0000
BRION: g(F)= 0.286E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.84
eig: 2.757 2.757 4.728 4.728 1.029 1.029
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699473475E+04 0.63248E-02 -0.85074E-01 11776 0.117E+00 0.448E-01
RMM: 2 -0.107699824106E+04 -0.35063E-02 -0.17130E-02 12018 0.225E-01 0.252E-01
RMM: 3 -0.107699906230E+04 -0.82124E-03 -0.33233E-03 12545 0.925E-02 0.149E-01
RMM: 4 -0.107699905002E+04 0.12283E-04 -0.48993E-04 10316 0.387E-02
92 F= -.10769991E+04 E0= -.10769988E+04 d E =0.207199E-02 mag= 117.0000
BRION: g(F)= 0.415E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.64
eig: 4.658 4.658 2.979 1.310 1.310 0.951
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107697088315E+04 0.28179E-01 -0.70354E+00 11776 0.340E+00 0.992E-01
RMM: 2 -0.107699335201E+04 -0.22469E-01 -0.15149E-01 11994 0.671E-01 0.521E-01
RMM: 3 -0.107699890160E+04 -0.55496E-02 -0.29642E-02 12503 0.278E-01 0.258E-01
RMM: 4 -0.107699915872E+04 -0.25712E-03 -0.54021E-03 13729 0.119E-01 0.221E-01
RMM: 5 -0.107699899931E+04 0.15941E-03 -0.58449E-04 9644 0.394E-02 0.126E-01
RMM: 6 -0.107699882623E+04 0.17308E-03 -0.35907E-04 9758 0.286E-02 0.116E-01
RMM: 7 -0.107699881554E+04 0.10688E-04 -0.25932E-04 8543 0.232E-02
93 F= -.10769988E+04 E0= -.10769986E+04 d E =0.234474E-03 mag= 117.0000
BRION: g(F)= 0.343E-02 g(S)= 0.000E+00 retain N= 7 mean eig= 3.04
eig: 6.725 5.343 5.343 1.804 1.804 0.205 0.087
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699921360E+04 -0.38737E-03 -0.32801E-02 12544 0.236E-01 0.526E-02
RMM: 2 -0.107699929383E+04 -0.80229E-04 -0.73004E-04 11460 0.482E-02
94 F= -.10769993E+04 E0= -.10769991E+04 d E =-.478287E-03 mag= 117.0000
BRION: g(F)= 0.308E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.82
eig: 6.954 2.884 2.884 1.910 1.910 0.394
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699956100E+04 -0.34740E-03 -0.32570E-01 11776 0.744E-01 0.190E-01
RMM: 2 -0.107700052786E+04 -0.96686E-03 -0.74864E-03 11931 0.151E-01 0.129E-01
RMM: 3 -0.107700075560E+04 -0.22775E-03 -0.14867E-03 11708 0.630E-02 0.920E-02
RMM: 4 -0.107700075608E+04 -0.47747E-06 -0.24234E-04 7231 0.297E-02
95 F= -.10770008E+04 E0= -.10770006E+04 d E =-.146225E-02 mag= 117.0000
BRION: g(F)= 0.267E-02 g(S)= 0.000E+00 retain N= 7 mean eig= 2.93
eig: 7.763 4.037 4.037 2.156 1.569 0.856 0.072
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699999838E+04 0.75722E-03 -0.45628E-02 11896 0.269E-01 0.126E-01
RMM: 2 -0.107700021750E+04 -0.21912E-03 -0.88322E-04 11647 0.551E-02 0.683E-02
RMM: 3 -0.107700026834E+04 -0.50842E-04 -0.19040E-04 6772 0.226E-02
96 F= -.10770003E+04 E0= -.10770001E+04 d E =0.487743E-03 mag= 117.0000
BRION: g(F)= 0.296E-02 g(S)= 0.000E+00 retain N= 8 mean eig= 3.19
eig: 7.813 5.496 5.496 2.930 0.030 1.427 1.158 1.158
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699442867E+04 0.57888E-02 -0.13807E+00 11776 0.151E+00 0.482E-01
RMM: 2 -0.107699926160E+04 -0.48329E-02 -0.29763E-02 12014 0.303E-01 0.260E-01
RMM: 3 -0.107700040997E+04 -0.11484E-02 -0.58625E-03 12105 0.123E-01 0.135E-01
RMM: 4 -0.107700044783E+04 -0.37853E-04 -0.11018E-03 12177 0.557E-02 0.110E-01
RMM: 5 -0.107700039959E+04 0.48234E-04 -0.13968E-04 7459 0.223E-02
97 F= -.10770004E+04 E0= -.10770002E+04 d E =-.131256E-03 mag= 117.0000
BRION: g(F)= 0.324E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.72
eig: 7.727 2.809 2.809 1.158 1.158 0.659
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700177215E+04 -0.13243E-02 -0.28650E-01 11776 0.693E-01 0.213E-01
RMM: 2 -0.107700271915E+04 -0.94701E-03 -0.63069E-03 11909 0.143E-01 0.147E-01
RMM: 3 -0.107700295698E+04 -0.23782E-03 -0.13499E-03 11654 0.592E-02 0.925E-02
RMM: 4 -0.107700296108E+04 -0.41069E-05 -0.21745E-04 7075 0.291E-02
98 F= -.10770030E+04 E0= -.10770028E+04 d E =-.256149E-02 mag= 117.0000
BRION: g(F)= 0.317E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 2.38
eig: 6.156 1.877 1.877 1.931 1.931 0.486
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700229886E+04 0.65811E-03 -0.83283E-02 11792 0.371E-01 0.128E-01
RMM: 2 -0.107700260345E+04 -0.30459E-03 -0.18286E-03 11910 0.762E-02 0.743E-02
RMM: 3 -0.107700268362E+04 -0.80165E-04 -0.40214E-04 9062 0.328E-02
99 F= -.10770027E+04 E0= -.10770025E+04 d E =0.277465E-03 mag= 117.0000
BRION: g(F)= 0.227E-02 g(S)= 0.000E+00 retain N= 7 mean eig= 2.46
eig: 4.997 4.997 3.221 1.666 1.666 0.528 0.175
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700099195E+04 0.16115E-02 -0.56681E-02 11808 0.310E-01 0.917E-02
RMM: 2 -0.107700117626E+04 -0.18431E-03 -0.13375E-03 11782 0.667E-02 0.623E-02
RMM: 3 -0.107700122924E+04 -0.52986E-04 -0.31520E-04 7791 0.291E-02
100 F= -.10770012E+04 E0= -.10770010E+04 d E =0.145437E-02 mag= 117.0000
BRION: g(F)= 0.368E-02 g(S)= 0.000E+00 retain N= 8 mean eig= 2.70
eig: 4.904 4.866 4.866 1.857 1.857 0.360 1.428 1.428
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699831470E+04 0.28616E-02 -0.70168E-01 11776 0.108E+00 0.233E-01
RMM: 2 -0.107700014633E+04 -0.18316E-02 -0.16068E-02 11934 0.220E-01 0.128E-01
RMM: 3 -0.107700058715E+04 -0.44082E-03 -0.32043E-03 12090 0.916E-02 0.893E-02
RMM: 4 -0.107700060822E+04 -0.21064E-04 -0.51619E-04 10035 0.404E-02
101 F= -.10770006E+04 E0= -.10770004E+04 d E =0.621027E-03 mag= 117.0000
BRION: g(F)= 0.436E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.87
eig: 5.064 1.779 1.779
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699090504E+04 0.96821E-02 -0.26186E+00 11776 0.208E+00 0.533E-01
RMM: 2 -0.107699859942E+04 -0.76944E-02 -0.59176E-02 11931 0.423E-01 0.277E-01
RMM: 3 -0.107700052731E+04 -0.19279E-02 -0.11894E-02 12376 0.176E-01 0.153E-01
RMM: 4 -0.107700064573E+04 -0.11842E-03 -0.21153E-03 13183 0.754E-02 0.135E-01
RMM: 5 -0.107700059759E+04 0.48138E-04 -0.21084E-04 8064 0.252E-02
102 F= -.10770006E+04 E0= -.10770004E+04 d E =0.106260E-04 mag= 117.0000
BRION: g(F)= 0.300E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 4.58
eig: 2.339 6.812
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699596798E+04 0.46777E-02 -0.11088E+00 11776 0.135E+00 0.348E-01
RMM: 2 -0.107699905870E+04 -0.30907E-02 -0.23920E-02 11957 0.273E-01 0.214E-01
RMM: 3 -0.107699979283E+04 -0.73413E-03 -0.48768E-03 12063 0.113E-01 0.142E-01
RMM: 4 -0.107699981294E+04 -0.20107E-04 -0.85971E-04 11635 0.506E-02
103 F= -.10769998E+04 E0= -.10769996E+04 d E =0.784653E-03 mag= 117.0000
BRION: g(F)= 0.349E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.27
eig: 6.872 1.817 1.129
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699838021E+04 0.14126E-02 -0.30004E-01 11792 0.710E-01 0.181E-01
RMM: 2 -0.107699916681E+04 -0.78660E-03 -0.64336E-03 11990 0.143E-01 0.128E-01
RMM: 3 -0.107699934805E+04 -0.18123E-03 -0.13538E-03 11550 0.594E-02 0.105E-01
RMM: 4 -0.107699933878E+04 0.92681E-05 -0.21391E-04 7199 0.288E-02
104 F= -.10769993E+04 E0= -.10769991E+04 d E =0.474160E-03 mag= 117.0000
BRION: g(F)= 0.234E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.54
eig: 6.340 1.494 3.166 3.166
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699940538E+04 -0.57338E-04 -0.49824E-03 13064 0.976E-02 0.503E-02
RMM: 2 -0.107699942545E+04 -0.20068E-04 -0.17209E-04 6602 0.235E-02
105 F= -.10769994E+04 E0= -.10769992E+04 d E =-.866742E-04 mag= 117.0000
BRION: g(F)= 0.285E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 3.44
eig: 4.815 4.815 0.725 1.415 5.427
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699714942E+04 0.22560E-02 -0.69211E-01 11776 0.107E+00 0.270E-01
RMM: 2 -0.107699913310E+04 -0.19837E-02 -0.15231E-02 11814 0.215E-01 0.147E-01
RMM: 3 -0.107699964257E+04 -0.50947E-03 -0.32669E-03 12187 0.923E-02 0.944E-02
RMM: 4 -0.107699966681E+04 -0.24238E-04 -0.54352E-04 10206 0.411E-02
106 F= -.10769997E+04 E0= -.10769995E+04 d E =-.241356E-03 mag= 117.0000
BRION: g(F)= 0.264E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 4.10
eig: 7.080 7.080 3.853 3.853 1.374 1.374
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699817242E+04 0.14702E-02 -0.34420E-01 11776 0.757E-01 0.178E-01
RMM: 2 -0.107699907830E+04 -0.90589E-03 -0.76766E-03 12004 0.154E-01 0.101E-01
RMM: 3 -0.107699928090E+04 -0.20260E-03 -0.15558E-03 11674 0.625E-02 0.666E-02
RMM: 4 -0.107699927485E+04 0.60514E-05 -0.21351E-04 7253 0.281E-02
107 F= -.10769993E+04 E0= -.10769991E+04 d E =0.391957E-03 mag= 117.0000
BRION: g(F)= 0.289E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 2.19
eig: 2.188 2.188
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699788092E+04 0.14000E-02 -0.41790E-01 11776 0.828E-01 0.214E-01
RMM: 2 -0.107699909827E+04 -0.12174E-02 -0.94776E-03 11935 0.167E-01 0.110E-01
RMM: 3 -0.107699940701E+04 -0.30874E-03 -0.18774E-03 11827 0.705E-02 0.566E-02
RMM: 4 -0.107699942322E+04 -0.16206E-04 -0.29284E-04 8224 0.317E-02
108 F= -.10769994E+04 E0= -.10769992E+04 d E =-.148366E-03 mag= 117.0000
BRION: g(F)= 0.205E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.89
eig: 3.463 3.463 1.757
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699527677E+04 0.41302E-02 -0.10490E+00 11776 0.132E+00 0.328E-01
RMM: 2 -0.107699827882E+04 -0.30020E-02 -0.23671E-02 11931 0.267E-01 0.174E-01
RMM: 3 -0.107699904053E+04 -0.76170E-03 -0.47810E-03 12267 0.112E-01 0.104E-01
RMM: 4 -0.107699908524E+04 -0.44712E-04 -0.81375E-04 11144 0.491E-02
109 F= -.10769991E+04 E0= -.10769989E+04 d E =0.337977E-03 mag= 117.0000
BRION: g(F)= 0.327E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 2.38
eig: 2.381
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699378834E+04 0.52522E-02 -0.14367E+00 11776 0.154E+00 0.380E-01
RMM: 2 -0.107699788417E+04 -0.40958E-02 -0.32825E-02 11933 0.312E-01 0.196E-01
RMM: 3 -0.107699891417E+04 -0.10300E-02 -0.64813E-03 12223 0.130E-01 0.111E-01
RMM: 4 -0.107699898036E+04 -0.66198E-04 -0.10903E-03 11962 0.558E-02 0.879E-02
RMM: 5 -0.107699896108E+04 0.19282E-04 -0.12919E-04 7653 0.219E-02
110 F= -.10769990E+04 E0= -.10769988E+04 d E =0.124157E-03 mag= 117.0000
BRION: g(F)= 0.245E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 5.45
eig: 5.447
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699598898E+04 0.29914E-02 -0.63708E-01 11776 0.103E+00 0.263E-01
RMM: 2 -0.107699777163E+04 -0.17827E-02 -0.13632E-02 11976 0.206E-01 0.155E-01
RMM: 3 -0.107699819628E+04 -0.42465E-03 -0.27681E-03 12114 0.847E-02 0.960E-02
RMM: 4 -0.107699820591E+04 -0.96278E-05 -0.45759E-04 9698 0.375E-02
111 F= -.10769982E+04 E0= -.10769980E+04 d E =0.755171E-03 mag= 117.0000
BRION: g(F)= 0.315E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.00
eig: 5.510 0.484
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699792415E+04 0.27214E-03 -0.18825E-02 13040 0.181E-01 0.657E-02
RMM: 2 -0.107699796579E+04 -0.41645E-04 -0.39034E-04 9294 0.371E-02
112 F= -.10769980E+04 E0= -.10769978E+04 d E =0.240120E-03 mag= 117.0000
BRION: g(F)= 0.248E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.07
eig: 4.131 2.539 2.539
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699805294E+04 -0.12879E-03 -0.18750E-03 12816 0.644E-02 0.565E-02
RMM: 2 -0.107699806420E+04 -0.11263E-04 -0.74581E-05 6246 0.183E-02
113 F= -.10769981E+04 E0= -.10769979E+04 d E =-.984089E-04 mag= 117.0000
BRION: g(F)= 0.288E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.99
eig: 0.839 1.132
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699685436E+04 0.11986E-02 -0.49309E-02 11888 0.274E-01 0.162E-01
RMM: 2 -0.107699719867E+04 -0.34432E-03 -0.80340E-04 11781 0.522E-02 0.844E-02
RMM: 3 -0.107699727944E+04 -0.80765E-04 -0.14458E-04 6596 0.210E-02
114 F= -.10769973E+04 E0= -.10769971E+04 d E =0.784763E-03 mag= 117.0000
BRION: g(F)= 0.289E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.87
eig: 1.194 0.902 0.517
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699697949E+04 0.21918E-03 -0.38449E-03 12240 0.817E-02 0.503E-02
RMM: 2 -0.107699700484E+04 -0.25345E-04 -0.93973E-05 6388 0.191E-02
115 F= -.10769970E+04 E0= -.10769968E+04 d E =0.274602E-03 mag= 117.0000
BRION: g(F)= 0.299E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 1.80
eig: 4.361 1.168 0.738 0.929
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699635975E+04 0.61974E-03 -0.33420E-01 11776 0.707E-01 0.399E-01
RMM: 2 -0.107699853032E+04 -0.21706E-02 -0.54638E-03 12245 0.135E-01 0.203E-01
RMM: 3 -0.107699906069E+04 -0.53036E-03 -0.10385E-03 11409 0.504E-02 0.615E-02
RMM: 4 -0.107699905761E+04 0.30762E-05 -0.13973E-04 7235 0.248E-02
116 F= -.10769991E+04 E0= -.10769989E+04 d E =-.205278E-02 mag= 117.0000
BRION: g(F)= 0.278E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 2.49
eig: 4.845 4.845 1.142 0.910 0.720
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699925556E+04 -0.19487E-03 -0.12786E-01 11776 0.445E-01 0.230E-01
RMM: 2 -0.107699999914E+04 -0.74358E-03 -0.22495E-03 12189 0.855E-02 0.120E-01
RMM: 3 -0.107700016146E+04 -0.16233E-03 -0.43263E-04 9551 0.324E-02 0.537E-02
RMM: 4 -0.107700015716E+04 0.43035E-05 -0.60791E-05 6669 0.175E-02
117 F= -.10770002E+04 E0= -.10770000E+04 d E =-.109955E-02 mag= 117.0000
BRION: g(F)= 0.262E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 5.25
eig: 0.839 7.486 7.486 5.205
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700016225E+04 -0.78751E-06 -0.17255E-01 11776 0.518E-01 0.248E-01
RMM: 2 -0.107700108342E+04 -0.92117E-03 -0.31336E-03 12165 0.102E-01 0.127E-01
RMM: 3 -0.107700129907E+04 -0.21565E-03 -0.62862E-04 10663 0.390E-02 0.465E-02
RMM: 4 -0.107700129678E+04 0.22855E-05 -0.93643E-05 6685 0.204E-02
118 F= -.10770013E+04 E0= -.10770011E+04 d E =-.113962E-02 mag= 117.0000
BRION: g(F)= 0.251E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 6.21
eig: 6.213
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699994277E+04 0.13563E-02 -0.86604E-02 11792 0.352E-01 0.211E-01
RMM: 2 -0.107700054034E+04 -0.59757E-03 -0.14240E-03 12040 0.689E-02 0.108E-01
RMM: 3 -0.107700068974E+04 -0.14940E-03 -0.26156E-04 7731 0.270E-02 0.459E-02
RMM: 4 -0.107700069078E+04 -0.10437E-05 -0.42905E-05 6185 0.154E-02
119 F= -.10770007E+04 E0= -.10770005E+04 d E =0.606003E-03 mag= 117.0000
BRION: g(F)= 0.180E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 4.04
eig: 7.227 0.859
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700080228E+04 -0.11254E-03 -0.13609E-02 11904 0.152E-01 0.420E-02
RMM: 2 -0.107700084350E+04 -0.41221E-04 -0.33025E-04 8165 0.323E-02
120 F= -.10770008E+04 E0= -.10770006E+04 d E =-.152717E-03 mag= 117.0000
BRION: g(F)= 0.175E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.49
eig: 6.848 0.235 0.399
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107700053863E+04 0.26364E-03 -0.15788E-02 11872 0.163E-01 0.752E-02
RMM: 2 -0.107700061950E+04 -0.80865E-04 -0.33616E-04 8558 0.343E-02
121 F= -.10770006E+04 E0= -.10770004E+04 d E =0.223997E-03 mag= 117.0000
BRION: g(F)= 0.146E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.14
eig: 5.252 0.696 0.484
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699927499E+04 0.12636E-02 -0.89689E-02 11776 0.376E-01 0.192E-01
RMM: 2 -0.107699979276E+04 -0.51776E-03 -0.15977E-03 12025 0.717E-02 0.125E-01
RMM: 3 -0.107699990760E+04 -0.11484E-03 -0.32360E-04 8262 0.302E-02 0.906E-02
RMM: 4 -0.107699990015E+04 0.74529E-05 -0.63804E-05 6652 0.182E-02
122 F= -.10769999E+04 E0= -.10769997E+04 d E =0.719352E-03 mag= 117.0000
BRION: g(F)= 0.111E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.58
eig: 4.173 4.173 0.990 0.990
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699861656E+04 0.12910E-02 -0.11281E-01 11776 0.436E-01 0.152E-01
RMM: 2 -0.107699904544E+04 -0.42888E-03 -0.23049E-03 11996 0.862E-02 0.835E-02
RMM: 3 -0.107699914840E+04 -0.10296E-03 -0.47673E-04 9589 0.350E-02 0.487E-02
RMM: 4 -0.107699915004E+04 -0.16394E-05 -0.74245E-05 6662 0.186E-02
123 F= -.10769992E+04 E0= -.10769990E+04 d E =0.750109E-03 mag= 117.0000
BRION: g(F)= 0.992E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 1.12
eig: 0.372 2.033 0.947
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699838063E+04 0.76777E-03 -0.44393E-02 11872 0.275E-01 0.755E-02
RMM: 2 -0.107699851386E+04 -0.13323E-03 -0.96062E-04 11739 0.547E-02 0.436E-02
RMM: 3 -0.107699854482E+04 -0.30958E-04 -0.19807E-04 6789 0.232E-02
124 F= -.10769985E+04 E0= -.10769983E+04 d E =0.605217E-03 mag= 117.0000
BRION: g(F)= 0.894E-03 g(S)= 0.000E+00 retain N= 4 mean eig= 1.11
eig: 1.898 1.181 0.385 0.964
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699731281E+04 0.12010E-02 -0.78577E-02 11776 0.365E-01 0.124E-01
RMM: 2 -0.107699760455E+04 -0.29173E-03 -0.16615E-03 12050 0.731E-02 0.686E-02
RMM: 3 -0.107699767461E+04 -0.70064E-04 -0.33875E-04 8588 0.299E-02
125 F= -.10769977E+04 E0= -.10769975E+04 d E =0.870212E-03 mag= 117.0000
BRION: g(F)= 0.840E-03 g(S)= 0.000E+00 retain N= 5 mean eig= 1.54
eig: 2.918 2.918 0.742 0.742 0.386
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699573399E+04 0.18706E-02 -0.15854E-01 11776 0.521E-01 0.150E-01
RMM: 2 -0.107699623707E+04 -0.50308E-03 -0.34358E-03 11939 0.106E-01 0.924E-02
RMM: 3 -0.107699636365E+04 -0.12658E-03 -0.76553E-04 11360 0.448E-02 0.630E-02
RMM: 4 -0.107699636428E+04 -0.62925E-06 -0.12027E-04 6678 0.223E-02
126 F= -.10769964E+04 E0= -.10769962E+04 d E =0.131033E-02 mag= 117.0000
BRION: g(F)= 0.828E-03 g(S)= 0.000E+00 retain N= 6 mean eig= 1.57
eig: 3.009 3.009 1.158 0.378 0.945 0.945
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699326960E+04 0.30941E-02 -0.31862E-01 11776 0.734E-01 0.214E-01
RMM: 2 -0.107699428270E+04 -0.10131E-02 -0.65258E-03 11920 0.142E-01 0.116E-01
RMM: 3 -0.107699452902E+04 -0.24631E-03 -0.13558E-03 11635 0.591E-02 0.615E-02
RMM: 4 -0.107699453400E+04 -0.49800E-05 -0.20377E-04 7040 0.277E-02
127 F= -.10769945E+04 E0= -.10769943E+04 d E =0.183028E-02 mag= 117.0000
BRION: g(F)= 0.788E-03 g(S)= 0.000E+00 retain N= 7 mean eig= 2.72
eig: 5.356 5.356 2.945 2.945 1.355 0.395 0.709
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699395199E+04 0.57703E-03 -0.25064E-02 12568 0.207E-01 0.670E-02
RMM: 2 -0.107699402703E+04 -0.75045E-04 -0.49936E-04 10108 0.395E-02
128 F= -.10769940E+04 E0= -.10769938E+04 d E =0.506964E-03 mag= 117.0000
BRION: g(F)= 0.772E-03 g(S)= 0.000E+00 retain N= 8 mean eig= 2.68
eig: 6.074 6.074 2.782 2.782 1.153 1.409 0.395 0.779
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699329857E+04 0.65341E-03 -0.34328E-02 11896 0.242E-01 0.929E-02
RMM: 2 -0.107699343600E+04 -0.13742E-03 -0.71405E-04 11552 0.496E-02 0.708E-02
RMM: 3 -0.107699346842E+04 -0.32428E-04 -0.17111E-04 6706 0.224E-02
129 F= -.10769935E+04 E0= -.10769933E+04 d E =0.558607E-03 mag= 117.0000
BRION: g(F)= 0.733E-03 g(S)= 0.000E+00 retain N= 5 mean eig= 2.26
eig: 3.901 3.901 0.993 1.252 1.252
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699203944E+04 0.13966E-02 -0.11506E-01 11776 0.441E-01 0.135E-01
RMM: 2 -0.107699242745E+04 -0.38802E-03 -0.24525E-03 12043 0.883E-02 0.723E-02
RMM: 3 -0.107699252011E+04 -0.92654E-04 -0.50753E-04 9622 0.363E-02
130 F= -.10769925E+04 E0= -.10769923E+04 d E =0.948317E-03 mag= 117.0000
BRION: g(F)= 0.631E-03 g(S)= 0.000E+00 retain N= 6 mean eig= 2.78
eig: 5.779 5.779 1.710 1.710 0.851 0.851
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698915586E+04 0.32716E-02 -0.36900E-01 11776 0.792E-01 0.236E-01
RMM: 2 -0.107699037334E+04 -0.12175E-02 -0.78000E-03 12013 0.158E-01 0.132E-01
RMM: 3 -0.107699067335E+04 -0.30001E-03 -0.16684E-03 11656 0.658E-02 0.809E-02
RMM: 4 -0.107699067869E+04 -0.53403E-05 -0.27000E-04 7772 0.316E-02
131 F= -.10769907E+04 E0= -.10769905E+04 d E =0.184142E-02 mag= 117.0000
BRION: g(F)= 0.746E-03 g(S)= 0.000E+00 retain N= 7 mean eig= 2.96
eig: 6.864 6.864 1.808 1.747 1.747 0.853 0.853
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699026506E+04 0.40829E-03 -0.16433E-02 12608 0.169E-01 0.596E-02
RMM: 2 -0.107699031308E+04 -0.48017E-04 -0.32971E-04 8607 0.331E-02
132 F= -.10769903E+04 E0= -.10769901E+04 d E =0.365609E-03 mag= 117.0000
BRION: g(F)= 0.754E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 2.65
eig: 5.074 2.696 0.177
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699085120E+04 -0.58614E-03 -0.19661E-01 11824 0.573E-01 0.181E-01
RMM: 2 -0.107699150918E+04 -0.65798E-03 -0.38947E-03 11870 0.111E-01 0.100E-01
RMM: 3 -0.107699169272E+04 -0.18354E-03 -0.88696E-04 11462 0.482E-02 0.614E-02
RMM: 4 -0.107699169714E+04 -0.44154E-05 -0.13053E-04 6496 0.237E-02
133 F= -.10769917E+04 E0= -.10769915E+04 d E =-.138406E-02 mag= 117.0000
BRION: g(F)= 0.108E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 3.59
eig: 4.490 4.490 5.153 0.230
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699089883E+04 0.79389E-03 -0.29843E-02 11872 0.221E-01 0.950E-02
RMM: 2 -0.107699103750E+04 -0.13866E-03 -0.60696E-04 10912 0.442E-02 0.500E-02
RMM: 3 -0.107699107642E+04 -0.38919E-04 -0.12637E-04 6043 0.197E-02
134 F= -.10769911E+04 E0= -.10769909E+04 d E =0.620722E-03 mag= 117.0000
BRION: g(F)= 0.748E-03 g(S)= 0.000E+00 retain N= 5 mean eig= 3.17
eig: 4.765 4.765 4.511 1.616 0.215
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699108643E+04 -0.48935E-04 -0.32575E-03 10496 0.745E-02 0.251E-02
RMM: 2 -0.107699109656E+04 -0.10129E-04 -0.83069E-05 6017 0.169E-02
135 F= -.10769911E+04 E0= -.10769909E+04 d E =-.201453E-04 mag= 117.0000
BRION: g(F)= 0.118E-02 g(S)= 0.000E+00 retain N= 6 mean eig= 3.25
eig: 5.782 5.782 5.706 1.530 0.340 0.340
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699106672E+04 0.19716E-04 -0.47538E-05 6344 0.206E-02 0.256E-02
RMM: 2 -0.107699107091E+04 -0.41965E-05 -0.30157E-05 5975 0.120E-02
136 F= -.10769911E+04 E0= -.10769909E+04 d E =0.256486E-04 mag= 117.0000
BRION: g(F)= 0.971E-03 g(S)= 0.000E+00 retain N= 7 mean eig= 3.17
eig: 6.353 6.353 3.892 3.233 1.648 0.206 0.471
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699100567E+04 0.61049E-04 -0.16405E-03 11464 0.566E-02 0.155E-02
RMM: 2 -0.107699101165E+04 -0.59839E-05 -0.50630E-05 5938 0.131E-02
137 F= -.10769910E+04 E0= -.10769908E+04 d E =0.592617E-04 mag= 117.0000
BRION: g(F)= 0.103E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.56
eig: 0.085 1.043
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107699031529E+04 0.69038E-03 -0.28485E-02 11824 0.224E-01 0.570E-02
RMM: 2 -0.107699039709E+04 -0.81799E-04 -0.63084E-04 10540 0.439E-02
138 F= -.10769904E+04 E0= -.10769902E+04 d E =0.614564E-03 mag= 117.0000
BRION: g(F)= 0.128E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.65
eig: 1.300 0.076 0.572
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698990255E+04 0.41274E-03 -0.13606E-02 11872 0.158E-01 0.667E-02
RMM: 2 -0.107698996188E+04 -0.59335E-04 -0.33650E-04 8818 0.338E-02
139 F= -.10769900E+04 E0= -.10769898E+04 d E =0.435206E-03 mag= 117.0000
BRION: g(F)= 0.134E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.21
eig: 7.051 1.251 0.090 0.431
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698978686E+04 0.11568E-03 -0.23406E-03 14344 0.775E-02 0.494E-02
RMM: 2 -0.107698979951E+04 -0.12652E-04 -0.96705E-05 6190 0.200E-02
140 F= -.10769898E+04 E0= -.10769896E+04 d E =0.162368E-03 mag= 117.0000
BRION: g(F)= 0.115E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.46
eig: 0.370 2.542
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698927741E+04 0.50945E-03 -0.47609E-02 11808 0.283E-01 0.615E-02
RMM: 2 -0.107698941114E+04 -0.13373E-03 -0.11596E-03 11709 0.611E-02 0.401E-02
RMM: 3 -0.107698944383E+04 -0.32691E-04 -0.24196E-04 6725 0.257E-02
141 F= -.10769894E+04 E0= -.10769892E+04 d E =0.355680E-03 mag= 117.0000
BRION: g(F)= 0.119E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 1.18
eig: 0.490 0.490 2.550
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698932103E+04 0.90114E-04 -0.10828E-02 11944 0.136E-01 0.408E-02
RMM: 2 -0.107698935378E+04 -0.32747E-04 -0.29160E-04 7412 0.308E-02
142 F= -.10769894E+04 E0= -.10769892E+04 d E =0.900571E-04 mag= 117.0000
BRION: g(F)= 0.118E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.81
eig: 0.462 7.167
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698928978E+04 0.31245E-04 -0.54718E-03 10616 0.911E-02 0.411E-02
RMM: 2 -0.107698931336E+04 -0.23574E-04 -0.18575E-04 6337 0.242E-02
143 F= -.10769893E+04 E0= -.10769891E+04 d E =0.404178E-04 mag= 117.0000
BRION: g(F)= 0.105E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.19
eig: 0.385 0.003
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698910552E+04 0.18427E-03 -0.13428E-02 11960 0.153E-01 0.449E-02
RMM: 2 -0.107698914758E+04 -0.42068E-04 -0.33108E-04 8075 0.342E-02
144 F= -.10769891E+04 E0= -.10769889E+04 d E =0.165776E-03 mag= 117.0000
BRION: g(F)= 0.855E-03 g(S)= 0.000E+00 retain N= 2 mean eig= 2.74
eig: 0.392 5.093
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698868623E+04 0.41929E-03 -0.44077E-02 11928 0.271E-01 0.885E-02
RMM: 2 -0.107698883686E+04 -0.15063E-03 -0.90698E-04 11651 0.536E-02 0.646E-02
RMM: 3 -0.107698887253E+04 -0.35664E-04 -0.20552E-04 6796 0.240E-02
145 F= -.10769889E+04 E0= -.10769887E+04 d E =0.275058E-03 mag= 117.0000
BRION: g(F)= 0.868E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 2.62
eig: 0.441 3.713 3.713
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698868159E+04 0.15527E-03 -0.11206E-02 11888 0.140E-01 0.481E-02
RMM: 2 -0.107698871915E+04 -0.37557E-04 -0.27736E-04 7865 0.305E-02
146 F= -.10769887E+04 E0= -.10769885E+04 d E =0.153375E-03 mag= 117.0000
BRION: g(F)= 0.953E-03 g(S)= 0.000E+00 retain N= 2 mean eig= 2.59
eig: 0.685 4.499
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698874219E+04 -0.60598E-04 -0.80076E-02 11800 0.361E-01 0.127E-01
RMM: 2 -0.107698903557E+04 -0.29338E-03 -0.15889E-03 11910 0.718E-02 0.875E-02
RMM: 3 -0.107698911612E+04 -0.80549E-04 -0.36244E-04 8525 0.318E-02
147 F= -.10769891E+04 E0= -.10769889E+04 d E =-.396971E-03 mag= 117.0000
BRION: g(F)= 0.146E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.26
eig: 4.470 0.752 1.548
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698879832E+04 0.23725E-03 -0.18186E-02 11840 0.174E-01 0.735E-02
RMM: 2 -0.107698887690E+04 -0.78585E-04 -0.32446E-04 7889 0.335E-02
148 F= -.10769889E+04 E0= -.10769887E+04 d E =0.239216E-03 mag= 117.0000
BRION: g(F)= 0.855E-03 g(S)= 0.000E+00 retain N= 4 mean eig= 3.10
eig: 1.698 0.723 4.981 4.981
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698897600E+04 -0.17768E-03 -0.31571E-02 11816 0.227E-01 0.538E-02
RMM: 2 -0.107698905937E+04 -0.83375E-04 -0.68889E-04 11412 0.472E-02
149 F= -.10769891E+04 E0= -.10769889E+04 d E =-.182466E-03 mag= 117.0000
BRION: g(F)= 0.156E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.42
eig: 0.420 0.420
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698793862E+04 0.10374E-02 -0.12757E-01 11776 0.457E-01 0.170E-01
RMM: 2 -0.107698844259E+04 -0.50397E-03 -0.24800E-03 12065 0.901E-02 0.116E-01
RMM: 3 -0.107698856948E+04 -0.12689E-03 -0.52921E-04 10587 0.383E-02 0.829E-02
RMM: 4 -0.107698856539E+04 0.40886E-05 -0.92924E-05 6021 0.197E-02
150 F= -.10769886E+04 E0= -.10769884E+04 d E =0.493982E-03 mag= 117.0000
BRION: g(F)= 0.104E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.57
eig: 0.696 0.696 0.331
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698847254E+04 0.96940E-04 -0.30041E-03 11584 0.724E-02 0.274E-02
RMM: 2 -0.107698848085E+04 -0.83096E-05 -0.63819E-05 5947 0.149E-02
151 F= -.10769885E+04 E0= -.10769883E+04 d E =0.845420E-04 mag= 117.0000
BRION: g(F)= 0.118E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 1.42
eig: 3.439 0.831 0.831 0.594
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698852747E+04 -0.54937E-04 -0.12107E-03 10672 0.449E-02 0.223E-02
RMM: 2 -0.107698853251E+04 -0.50351E-05 -0.24568E-05 5912 0.943E-03
152 F= -.10769885E+04 E0= -.10769883E+04 d E =-.516622E-04 mag= 117.0000
BRION: g(F)= 0.148E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 2.20
eig: 7.107 1.667 0.847 0.847 0.554
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698853040E+04 -0.29230E-05 -0.43571E-06 6080 0.136E-02 0.134E-02
RMM: 2 -0.107698853165E+04 -0.12514E-05 -0.41075E-06 5030 0.448E-03
153 F= -.10769885E+04 E0= -.10769883E+04 d E =0.860713E-06 mag= 117.0000
BRION: g(F)= 0.123E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.02
eig: 0.022
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698822554E+04 0.30486E-03 -0.30602E-02 11808 0.224E-01 0.660E-02
RMM: 2 -0.107698832576E+04 -0.10022E-03 -0.65694E-04 11181 0.450E-02 0.339E-02
RMM: 3 -0.107698835088E+04 -0.25119E-04 -0.13576E-04 5974 0.199E-02
154 F= -.10769884E+04 E0= -.10769882E+04 d E =0.180772E-03 mag= 117.0000
BRION: g(F)= 0.120E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.36
eig: 0.020 0.692
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698817562E+04 0.15013E-03 -0.11245E-02 11856 0.139E-01 0.451E-02
RMM: 2 -0.107698821439E+04 -0.38763E-04 -0.25976E-04 7546 0.291E-02
155 F= -.10769882E+04 E0= -.10769880E+04 d E =0.136490E-03 mag= 117.0000
BRION: g(F)= 0.123E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.90
eig: 1.977 0.021 0.715
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698827760E+04 -0.10198E-03 -0.42341E-03 11568 0.848E-02 0.445E-02
RMM: 2 -0.107698829613E+04 -0.18526E-04 -0.88413E-05 5935 0.183E-02
156 F= -.10769883E+04 E0= -.10769881E+04 d E =-.817425E-04 mag= 117.0000
BRION: g(F)= 0.154E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.48
eig: 0.420 0.534
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698791455E+04 0.36305E-03 -0.27715E-02 11808 0.213E-01 0.942E-02
RMM: 2 -0.107698804789E+04 -0.13335E-03 -0.50729E-04 10282 0.418E-02 0.625E-02
RMM: 3 -0.107698808140E+04 -0.33503E-04 -0.10602E-04 5924 0.194E-02
157 F= -.10769881E+04 E0= -.10769879E+04 d E =0.214731E-03 mag= 117.0000
BRION: g(F)= 0.143E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.50
eig: 0.640 0.427 0.427
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698797520E+04 0.72698E-04 -0.43691E-03 11904 0.886E-02 0.383E-02
RMM: 2 -0.107698799465E+04 -0.19450E-04 -0.10385E-04 5949 0.195E-02
158 F= -.10769880E+04 E0= -.10769878E+04 d E =0.867514E-04 mag= 117.0000
BRION: g(F)= 0.140E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.18
eig: 0.184
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698784207E+04 0.13313E-03 -0.23842E-02 12104 0.201E-01 0.382E-02
RMM: 2 -0.107698790316E+04 -0.61098E-04 -0.59820E-04 10681 0.431E-02
159 F= -.10769879E+04 E0= -.10769877E+04 d E =0.914813E-04 mag= 117.0000
BRION: g(F)= 0.127E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.41
eig: 0.176 0.650
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698780724E+04 0.34826E-04 -0.86176E-03 12280 0.127E-01 0.358E-02
RMM: 2 -0.107698782963E+04 -0.22387E-04 -0.21240E-04 6792 0.264E-02
160 F= -.10769878E+04 E0= -.10769876E+04 d E =0.735374E-04 mag= 117.0000
BRION: g(F)= 0.147E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.18
eig: 5.689 0.204 0.632
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698785892E+04 -0.51680E-04 -0.12258E-02 11816 0.144E-01 0.420E-02
RMM: 2 -0.107698789397E+04 -0.35050E-04 -0.28525E-04 6927 0.308E-02
161 F= -.10769879E+04 E0= -.10769877E+04 d E =-.643431E-04 mag= 117.0000
BRION: g(F)= 0.198E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.35
eig: 0.313 0.392
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698751453E+04 0.34439E-03 -0.46720E-02 11776 0.279E-01 0.935E-02
RMM: 2 -0.107698767660E+04 -0.16207E-03 -0.89954E-04 11697 0.560E-02 0.711E-02
RMM: 3 -0.107698772066E+04 -0.44061E-04 -0.22294E-04 6530 0.251E-02
162 F= -.10769877E+04 E0= -.10769875E+04 d E =0.173308E-03 mag= 117.0000
BRION: g(F)= 0.153E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.27
eig: 0.377 0.377 0.063
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698765651E+04 0.20096E-04 -0.29835E-03 12248 0.786E-02 0.357E-02
RMM: 2 -0.107698766834E+04 -0.11835E-04 -0.87546E-05 6004 0.184E-02
163 F= -.10769877E+04 E0= -.10769875E+04 d E =0.523223E-04 mag= 117.0000
BRION: g(F)= 0.161E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 3.04
eig: 0.545 5.544
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698729156E+04 0.36495E-03 -0.55142E-02 11776 0.306E-01 0.848E-02
RMM: 2 -0.107698746313E+04 -0.17158E-03 -0.11854E-03 11773 0.607E-02 0.568E-02
RMM: 3 -0.107698750380E+04 -0.40667E-04 -0.25203E-04 7280 0.265E-02
164 F= -.10769875E+04 E0= -.10769873E+04 d E =0.164539E-03 mag= 117.0000
BRION: g(F)= 0.173E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.70
eig: 7.166 0.727 0.213
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698749233E+04 -0.29195E-04 -0.42377E-04 10000 0.394E-02 0.254E-02
RMM: 2 -0.107698749310E+04 -0.77037E-06 -0.40000E-05 5983 0.140E-02
165 F= -.10769875E+04 E0= -.10769873E+04 d E =0.107011E-04 mag= 117.0000
BRION: g(F)= 0.192E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 1.45
eig: 2.197 0.695
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698718089E+04 0.31144E-03 -0.13679E-01 11776 0.478E-01 0.127E-01
RMM: 2 -0.107698759915E+04 -0.41826E-03 -0.29875E-03 12053 0.960E-02 0.635E-02
RMM: 3 -0.107698770344E+04 -0.10429E-03 -0.59627E-04 9907 0.391E-02 0.364E-02
RMM: 4 -0.107698770748E+04 -0.40386E-05 -0.81555E-05 6235 0.191E-02
166 F= -.10769877E+04 E0= -.10769875E+04 d E =-.214383E-03 mag= 117.0000
BRION: g(F)= 0.184E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.70
eig: 0.727 3.682 3.682
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698663240E+04 0.10710E-02 -0.34012E-01 11776 0.754E-01 0.211E-01
RMM: 2 -0.107698770307E+04 -0.10707E-02 -0.72013E-03 12044 0.149E-01 0.106E-01
RMM: 3 -0.107698794436E+04 -0.24130E-03 -0.13659E-03 11507 0.592E-02 0.469E-02
RMM: 4 -0.107698794472E+04 -0.35163E-06 -0.20344E-04 7060 0.269E-02
167 F= -.10769879E+04 E0= -.10769877E+04 d E =-.237233E-03 mag= 117.0000
BRION: g(F)= 0.189E-02 g(S)= 0.000E+00 retain N= 4 mean eig= 4.71
eig: 0.705 5.490 5.490 7.166
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698678641E+04 0.11580E-02 -0.32121E-01 11776 0.730E-01 0.214E-01
RMM: 2 -0.107698782167E+04 -0.10353E-02 -0.67334E-03 12124 0.143E-01 0.112E-01
RMM: 3 -0.107698804494E+04 -0.22328E-03 -0.12403E-03 11374 0.560E-02 0.587E-02
RMM: 4 -0.107698804404E+04 0.90630E-06 -0.18817E-04 6986 0.262E-02
168 F= -.10769880E+04 E0= -.10769878E+04 d E =-.993198E-04 mag= 117.0000
BRION: g(F)= 0.160E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 4.45
eig: 4.454 4.454
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698623411E+04 0.18108E-02 -0.40953E-01 11776 0.824E-01 0.208E-01
RMM: 2 -0.107698746519E+04 -0.12311E-02 -0.95538E-03 12030 0.171E-01 0.993E-02
RMM: 3 -0.107698777586E+04 -0.31066E-03 -0.19070E-03 11839 0.698E-02 0.452E-02
RMM: 4 -0.107698778846E+04 -0.12601E-04 -0.26543E-04 7928 0.309E-02
169 F= -.10769878E+04 E0= -.10769876E+04 d E =0.255576E-03 mag= 117.0000
BRION: g(F)= 0.106E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 2.02
eig: 3.218 0.815
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698756727E+04 0.20859E-03 -0.12849E-02 11808 0.145E-01 0.691E-02
RMM: 2 -0.107698762504E+04 -0.57764E-04 -0.29717E-04 7330 0.288E-02
170 F= -.10769876E+04 E0= -.10769874E+04 d E =0.163423E-03 mag= 117.0000
BRION: g(F)= 0.132E-02 g(S)= 0.000E+00 retain N= 3 mean eig= 3.16
eig: 6.782 1.910 0.788
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698747238E+04 0.94894E-04 -0.41479E-03 11808 0.811E-02 0.530E-02
RMM: 2 -0.107698750490E+04 -0.32520E-04 -0.11139E-04 6445 0.219E-02
171 F= -.10769875E+04 E0= -.10769873E+04 d E =0.120139E-03 mag= 117.0000
BRION: g(F)= 0.997E-03 g(S)= 0.000E+00 retain N= 4 mean eig= 3.59
eig: 3.456 3.456 6.568 0.887
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698710335E+04 0.36903E-03 -0.32424E-02 11776 0.233E-01 0.775E-02
RMM: 2 -0.107698722570E+04 -0.12235E-03 -0.80129E-04 11497 0.510E-02 0.759E-02
RMM: 3 -0.107698725222E+04 -0.26512E-04 -0.18581E-04 6208 0.228E-02
172 F= -.10769873E+04 E0= -.10769871E+04 d E =0.252683E-03 mag= 117.0000
BRION: g(F)= 0.117E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 4.74
eig: 7.347 7.347 6.659 1.624 0.737
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698690644E+04 0.31926E-03 -0.48623E-03 11888 0.953E-02 0.343E-02
RMM: 2 -0.107698692240E+04 -0.15958E-04 -0.13558E-04 6055 0.217E-02
173 F= -.10769869E+04 E0= -.10769867E+04 d E =0.329815E-03 mag= 117.0000
BRION: g(F)= 0.806E-03 g(S)= 0.000E+00 retain N= 5 mean eig= 3.99
eig: 7.545 7.545 0.733 2.069 2.069
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698645924E+04 0.44720E-03 -0.20455E-02 11808 0.183E-01 0.791E-02
RMM: 2 -0.107698655491E+04 -0.95673E-04 -0.39756E-04 9407 0.366E-02
174 F= -.10769866E+04 E0= -.10769864E+04 d E =0.367489E-03 mag= 117.0000
BRION: g(F)= 0.809E-03 g(S)= 0.000E+00 retain N= 6 mean eig= 4.08
eig: 7.942 7.942 5.637 1.837 0.744 0.405
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698629600E+04 0.16324E-03 -0.89205E-03 12056 0.125E-01 0.705E-02
RMM: 2 -0.107698634935E+04 -0.53355E-04 -0.21083E-04 6824 0.285E-02
175 F= -.10769863E+04 E0= -.10769862E+04 d E =0.205560E-03 mag= 117.0000
BRION: g(F)= 0.861E-03 g(S)= 0.000E+00 retain N= 6 mean eig= 3.86
eig: 7.442 7.442 5.301 1.956 0.521 0.521
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698647403E+04 -0.17803E-03 -0.40840E-03 12168 0.904E-02 0.616E-02
RMM: 2 -0.107698650925E+04 -0.35227E-04 -0.10606E-04 6463 0.212E-02
176 F= -.10769865E+04 E0= -.10769863E+04 d E =-.159901E-03 mag= 117.0000
BRION: g(F)= 0.107E-02 g(S)= 0.000E+00 retain N= 5 mean eig= 3.01
eig: 6.508 6.508 1.588 0.084 0.344
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698629193E+04 0.18210E-03 -0.64758E-03 12368 0.111E-01 0.445E-02
RMM: 2 -0.107698631992E+04 -0.27993E-04 -0.17912E-04 5984 0.262E-02
177 F= -.10769863E+04 E0= -.10769861E+04 d E =0.189331E-03 mag= 117.0000
BRION: g(F)= 0.762E-03 g(S)= 0.000E+00 retain N= 2 mean eig= 3.48
eig: 0.215 6.739
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698598429E+04 0.30764E-03 -0.27763E-02 11832 0.220E-01 0.495E-02
RMM: 2 -0.107698606128E+04 -0.76997E-04 -0.64377E-04 11124 0.448E-02
178 F= -.10769861E+04 E0= -.10769859E+04 d E =0.258638E-03 mag= 117.0000
BRION: g(F)= 0.641E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 2.66
eig: 7.105 0.431 0.431
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698573494E+04 0.24934E-03 -0.20683E-02 11896 0.192E-01 0.585E-02
RMM: 2 -0.107698579954E+04 -0.64598E-04 -0.47182E-04 9706 0.394E-02
179 F= -.10769858E+04 E0= -.10769856E+04 d E =0.261742E-03 mag= 117.0000
BRION: g(F)= 0.786E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 1.56
eig: 3.524 0.575 0.575
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698565832E+04 0.76621E-04 -0.64877E-03 12288 0.102E-01 0.666E-02
RMM: 2 -0.107698570412E+04 -0.45797E-04 -0.14011E-04 6775 0.248E-02
180 F= -.10769857E+04 E0= -.10769855E+04 d E =0.954220E-04 mag= 117.0000
BRION: g(F)= 0.810E-03 g(S)= 0.000E+00 retain N= 3 mean eig= 2.63
eig: 6.748 0.571 0.571
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107698570259E+04 -0.44267E-04 -0.98285E-02 11776 0.400E-01 0.163E-01
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