Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SnO H N C
POSCAR found : 5 types and 40 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.514596560624E+03 0.51460E+03 -0.23817E+04 162 0.705E+02
DAV: 2 0.624176057766E+02 -0.45218E+03 -0.44239E+03 225 0.154E+02
DAV: 3 -0.653504225964E+02 -0.12777E+03 -0.11935E+03 189 0.767E+01
DAV: 4 -0.795433076112E+02 -0.14193E+02 -0.12833E+02 216 0.229E+01
DAV: 5 -0.813458748170E+02 -0.18026E+01 -0.17049E+01 234 0.777E+00 0.285E+01
DAV: 6 -0.189935534995E+03 -0.10859E+03 -0.82489E+02 207 0.322E+01 0.654E+01
DAV: 7 -0.925107070021E+02 0.97425E+02 -0.12494E+02 225 0.207E+01 0.374E+01
DAV: 8 -0.795593039103E+02 0.12951E+02 -0.61027E+01 225 0.884E+00 0.310E+01
DAV: 9 -0.745072818865E+02 0.50520E+01 -0.16799E+01 261 0.381E+00 0.261E+01
DAV: 10 -0.731448228182E+02 0.13625E+01 -0.14045E+01 225 0.204E+00 0.284E+01
DAV: 11 -0.706455132197E+02 0.24993E+01 -0.30752E+00 252 0.137E+00 0.238E+01
DAV: 12 -0.690315666025E+02 0.16139E+01 -0.20565E+00 225 0.110E+00 0.243E+01
DAV: 13 -0.682516019806E+02 0.77996E+00 -0.23060E+00 252 0.112E+00 0.235E+01
DAV: 14 -0.674539946658E+02 0.79761E+00 -0.75512E+00 243 0.189E+00 0.174E+01
DAV: 15 -0.668912476882E+02 0.56275E+00 -0.45648E+00 243 0.291E+00 0.133E+01
DAV: 16 -0.665058525407E+02 0.38540E+00 -0.45273E+00 225 0.224E+00 0.138E+01
DAV: 17 -0.669347689985E+02 -0.42892E+00 -0.52403E+00 243 0.194E+00 0.158E+01
DAV: 18 -0.673267644747E+02 -0.39200E+00 -0.31293E+00 216 0.209E+00 0.184E+01
DAV: 19 -0.669408103157E+02 0.38595E+00 -0.38580E+00 234 0.161E+00 0.155E+01
DAV: 20 -0.664492669101E+02 0.49154E+00 -0.22790E+00 225 0.128E+00 0.138E+01
DAV: 21 -0.659341568834E+02 0.51511E+00 -0.19200E+00 243 0.113E+00 0.819E+00
DAV: 22 -0.658622862913E+02 0.71871E-01 -0.92423E-01 225 0.939E-01 0.666E+00
DAV: 23 -0.658372630795E+02 0.25023E-01 -0.11656E+00 225 0.803E-01 0.625E+00
DAV: 24 -0.658891463359E+02 -0.51883E-01 -0.42331E-01 225 0.659E-01 0.821E+00
DAV: 25 -0.659773235364E+02 -0.88177E-01 -0.21935E-01 216 0.491E-01 0.108E+01
DAV: 26 -0.661744538306E+02 -0.19713E+00 -0.17861E-01 234 0.463E-01 0.124E+01
DAV: 27 -0.661836146945E+02 -0.91609E-02 -0.77322E-02 189 0.322E-01 0.126E+01
DAV: 28 -0.660302152315E+02 0.15340E+00 -0.81950E-02 225 0.238E-01 0.115E+01
DAV: 29 -0.657445310149E+02 0.28568E+00 -0.69733E-01 234 0.497E-01 0.354E+00
DAV: 30 -0.658364404361E+02 -0.91909E-01 -0.17238E-01 189 0.623E-01 0.553E+00
DAV: 31 -0.657858982569E+02 0.50542E-01 -0.19459E-02 180 0.341E-01 0.501E+00
DAV: 32 -0.657792705339E+02 0.66277E-02 -0.27930E-02 225 0.189E-01 0.487E+00
DAV: 33 -0.657533531699E+02 0.25917E-01 -0.65830E-02 216 0.255E-01 0.186E+00
DAV: 34 -0.657971917614E+02 -0.43839E-01 -0.20306E-02 189 0.264E-01 0.260E+00
DAV: 35 -0.658000195288E+02 -0.28278E-02 -0.11966E-01 216 0.212E-01 0.231E+00
DAV: 36 -0.658286236683E+02 -0.28604E-01 -0.33834E-01 225 0.299E-01 0.416E+00
DAV: 37 -0.658024163375E+02 0.26207E-01 -0.24807E-02 162 0.242E-01 0.227E+00
DAV: 38 -0.658017731879E+02 0.64315E-03 -0.27285E-02 261 0.137E-01 0.592E-01
DAV: 39 -0.658130602822E+02 -0.11287E-01 -0.13650E-02 189 0.136E-01 0.137E+00
DAV: 40 -0.658100175601E+02 0.30427E-02 -0.34249E-03 198 0.107E-01 0.731E-01
DAV: 41 -0.658115122627E+02 -0.14947E-02 -0.33563E-03 216 0.527E-02 0.188E-01
DAV: 42 -0.658141597933E+02 -0.26475E-02 -0.58479E-04 189 0.572E-02 0.212E-01
DAV: 43 -0.658149087932E+02 -0.74900E-03 -0.42534E-04 216 0.412E-02 0.152E-01
DAV: 44 -0.658154293814E+02 -0.52059E-03 -0.14220E-04 171 0.311E-02 0.131E-01
DAV: 45 -0.658157778026E+02 -0.34842E-03 -0.19892E-04 207 0.204E-02 0.261E-01
DAV: 46 -0.658158799793E+02 -0.10218E-03 -0.71297E-05 144 0.172E-02 0.198E-01
DAV: 47 -0.658160865843E+02 -0.20660E-03 -0.22363E-05 135 0.141E-02 0.193E-01
DAV: 48 -0.658161445848E+02 -0.58001E-04 -0.18503E-04 117 0.993E-03 0.547E-02
DAV: 49 -0.658162871930E+02 -0.14261E-03 -0.90117E-05 144 0.184E-02 0.710E-02
DAV: 50 -0.658163335318E+02 -0.46339E-04 -0.16724E-05 117 0.122E-02 0.453E-02
DAV: 51 -0.658163586700E+02 -0.25138E-04 -0.10775E-05 99 0.546E-03 0.118E-02
DAV: 52 -0.658163808189E+02 -0.22149E-04 -0.32502E-06 99 0.525E-03 0.693E-03
DAV: 53 -0.658163935852E+02 -0.12766E-04 -0.35505E-06 99 0.347E-03 0.204E-02
DAV: 54 -0.658163957404E+02 -0.21552E-05 -0.16565E-06 99 0.275E-03
1 F= -.65816396E+02 E0= -.65650913E+02 d E =-.658164E+02
BRION: g(F)= 0.173E+02 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.615710275950E+01 0.71973E+02 -0.21214E+03 144 0.124E+02 0.757E+01
DAV: 2 -0.135219396560E+02 -0.19679E+02 -0.20322E+02 144 0.352E+01 0.767E+01
DAV: 3 -0.213728586991E+02 -0.78509E+01 -0.16392E+02 216 0.134E+01 0.625E+01
DAV: 4 -0.284127450775E+02 -0.70399E+01 -0.24237E+02 189 0.181E+01 0.446E+01
DAV: 5 -0.401485616359E+02 -0.11736E+02 -0.22151E+02 189 0.166E+01 0.461E+01
DAV: 6 -0.637999622224E+01 0.33769E+02 -0.89659E+01 189 0.100E+01 0.342E+01
DAV: 7 -0.525235844981E+01 0.11276E+01 -0.50601E+01 189 0.605E+00 0.260E+01
DAV: 8 0.101588787693E+01 0.62682E+01 -0.10988E+01 225 0.402E+00 0.193E+01
DAV: 9 0.240636558817E+01 0.13905E+01 -0.49910E+00 216 0.221E+00 0.125E+01
DAV: 10 0.154390869743E+01 -0.86246E+00 -0.63002E+00 225 0.196E+00 0.197E+01
DAV: 11 0.238757802864E+01 0.84367E+00 -0.45435E+00 216 0.208E+00 0.136E+01
DAV: 12 0.252507797712E+01 0.13750E+00 -0.31369E+00 225 0.151E+00 0.147E+01
DAV: 13 0.251500968405E+01 -0.10068E-01 -0.74429E+00 216 0.143E+00 0.136E+01
DAV: 14 0.296919088120E+01 0.45418E+00 -0.11336E+00 189 0.879E-01 0.117E+01
DAV: 15 0.300269177241E+01 0.33501E-01 -0.15098E+00 198 0.795E-01 0.103E+01
DAV: 16 0.315809721099E+01 0.15541E+00 -0.94617E-01 207 0.651E-01 0.938E+00
DAV: 17 0.316890195575E+01 0.10805E-01 -0.91294E-01 225 0.590E-01 0.971E+00
DAV: 18 0.320072205922E+01 0.31820E-01 -0.10328E+00 234 0.540E-01 0.829E+00
DAV: 19 0.332120633989E+01 0.12048E+00 -0.32781E-01 180 0.533E-01 0.555E+00
DAV: 20 0.323098020305E+01 -0.90226E-01 -0.39301E-01 216 0.564E-01 0.702E+00
DAV: 21 0.335749752416E+01 0.12652E+00 -0.48623E-01 216 0.446E-01 0.345E+00
DAV: 22 0.335777195563E+01 0.27443E-03 -0.21968E-01 234 0.387E-01 0.374E+00
DAV: 23 0.337118852509E+01 0.13417E-01 -0.50912E-02 153 0.273E-01 0.258E+00
DAV: 24 0.334764742930E+01 -0.23541E-01 -0.87447E-02 216 0.181E-01 0.405E+00
DAV: 25 0.336667672069E+01 0.19029E-01 -0.48134E-02 207 0.226E-01 0.249E+00
DAV: 26 0.335855270850E+01 -0.81240E-02 -0.92662E-02 207 0.242E-01 0.236E+00
DAV: 27 0.336407990643E+01 0.55272E-02 -0.20361E-02 171 0.209E-01 0.178E+00
DAV: 28 0.336783180819E+01 0.37519E-02 -0.91000E-03 162 0.109E-01 0.101E+00
DAV: 29 0.336471788430E+01 -0.31139E-02 -0.39921E-03 216 0.109E-01 0.773E-01
DAV: 30 0.336363196431E+01 -0.10859E-02 -0.98226E-03 198 0.113E-01 0.728E-01
DAV: 31 0.336293031904E+01 -0.70165E-03 -0.30459E-03 144 0.924E-02 0.581E-01
DAV: 32 0.336292881006E+01 -0.15090E-05 -0.18236E-03 180 0.559E-02 0.297E-01
DAV: 33 0.336218422867E+01 -0.74458E-03 -0.44024E-04 225 0.358E-02 0.115E-01
DAV: 34 0.336142845938E+01 -0.75577E-03 -0.68648E-04 153 0.375E-02 0.265E-01
DAV: 35 0.336130855331E+01 -0.11991E-03 -0.37966E-04 162 0.409E-02 0.142E-01
DAV: 36 0.336098792902E+01 -0.32062E-03 -0.11496E-04 180 0.200E-02 0.703E-02
DAV: 37 0.336075443780E+01 -0.23349E-03 -0.63313E-05 126 0.167E-02 0.597E-02
DAV: 38 0.336067038707E+01 -0.84051E-04 -0.22971E-05 72 0.956E-03 0.418E-02
DAV: 39 0.336061629678E+01 -0.54090E-04 -0.18967E-05 90 0.759E-03 0.282E-02
DAV: 40 0.336057790925E+01 -0.38388E-04 -0.11226E-05 72 0.658E-03 0.275E-02
DAV: 41 0.336055313576E+01 -0.24773E-04 -0.39586E-06 72 0.522E-03 0.261E-02
DAV: 42 0.336054266019E+01 -0.10476E-04 -0.38632E-06 72 0.349E-03 0.109E-02
DAV: 43 0.336053324315E+01 -0.94170E-05 -0.23890E-06 72 0.327E-03
2 F= 0.33605332E+01 E0= 0.35255617E+01 d E =0.691769E+02
BRION: g(F)= 0.244E+05 g(S)= 0.000E+00 retain N= 1 mean eig= 0.02
eig: 0.015
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.920100043227E+02 -0.95371E+02 -0.11563E+03 144 0.708E+01 0.609E+01
DAV: 2 -0.107266727321E+03 -0.15257E+02 -0.18779E+02 207 0.167E+01 0.508E+01
DAV: 3 -0.109441671381E+03 -0.21749E+01 -0.39147E+02 216 0.224E+01 0.538E+01
DAV: 4 -0.903889066611E+02 0.19053E+02 -0.15051E+02 198 0.128E+01 0.386E+01
DAV: 5 -0.926845038615E+02 -0.22956E+01 -0.10325E+02 234 0.113E+01 0.403E+01
DAV: 6 -0.104539945793E+03 -0.11855E+02 -0.90034E+01 216 0.110E+01 0.397E+01
DAV: 7 -0.888110946667E+02 0.15729E+02 -0.62802E+01 207 0.866E+00 0.280E+01
DAV: 8 -0.852608295208E+02 0.35503E+01 -0.50684E+01 216 0.666E+00 0.237E+01
DAV: 9 -0.825672362980E+02 0.26936E+01 -0.17676E+01 216 0.539E+00 0.284E+01
DAV: 10 -0.825949094009E+02 -0.27673E-01 -0.19073E+01 189 0.495E+00 0.216E+01
DAV: 11 -0.807580270057E+02 0.18369E+01 -0.23564E+01 243 0.379E+00 0.196E+01
DAV: 12 -0.797006049363E+02 0.10574E+01 -0.12926E+01 207 0.218E+00 0.168E+01
DAV: 13 -0.792695322803E+02 0.43107E+00 -0.40048E+00 234 0.206E+00 0.178E+01
DAV: 14 -0.782421447169E+02 0.10274E+01 -0.42914E+00 234 0.129E+00 0.128E+01
DAV: 15 -0.779221015479E+02 0.32004E+00 -0.31173E-01 216 0.722E-01 0.101E+01
DAV: 16 -0.778365134275E+02 0.85588E-01 -0.71721E-01 225 0.626E-01 0.823E+00
DAV: 17 -0.776990457644E+02 0.13747E+00 -0.26977E-01 216 0.475E-01 0.624E+00
DAV: 18 -0.777351632276E+02 -0.36117E-01 -0.56814E-01 207 0.396E-01 0.703E+00
DAV: 19 -0.777061523373E+02 0.29011E-01 -0.70649E-01 243 0.479E-01 0.742E+00
DAV: 20 -0.777599108006E+02 -0.53758E-01 -0.73399E-01 234 0.537E-01 0.725E+00
DAV: 21 -0.777729581348E+02 -0.13047E-01 -0.17963E+00 225 0.740E-01 0.884E+00
DAV: 22 -0.778056838625E+02 -0.32726E-01 -0.54028E-01 225 0.636E-01 0.115E+01
DAV: 23 -0.776657770019E+02 0.13991E+00 -0.66673E-02 198 0.317E-01 0.839E+00
DAV: 24 -0.775897779879E+02 0.75999E-01 -0.30092E-01 216 0.260E-01 0.449E+00
DAV: 25 -0.776751022296E+02 -0.85324E-01 -0.12399E+00 225 0.423E-01 0.558E+00
DAV: 26 -0.776147029262E+02 0.60399E-01 -0.13615E-01 189 0.370E-01 0.282E+00
DAV: 27 -0.776064606010E+02 0.82423E-02 -0.28302E-02 216 0.187E-01 0.145E+00
DAV: 28 -0.776116163056E+02 -0.51557E-02 -0.15951E-02 189 0.131E-01 0.787E-01
DAV: 29 -0.776156317170E+02 -0.40154E-02 -0.15111E-02 189 0.114E-01 0.890E-01
DAV: 30 -0.776160507598E+02 -0.41904E-03 -0.81557E-03 180 0.112E-01 0.515E-01
DAV: 31 -0.776160365114E+02 0.14248E-04 -0.38849E-03 189 0.727E-02 0.357E-01
DAV: 32 -0.776165599750E+02 -0.52346E-03 -0.67888E-04 171 0.513E-02 0.216E-01
DAV: 33 -0.776170478373E+02 -0.48786E-03 -0.13122E-03 225 0.336E-02 0.260E-01
DAV: 34 -0.776174188709E+02 -0.37103E-03 -0.84438E-04 144 0.403E-02 0.172E-01
DAV: 35 -0.776176693709E+02 -0.25050E-03 -0.36661E-04 171 0.263E-02 0.178E-01
DAV: 36 -0.776178359785E+02 -0.16661E-03 -0.23163E-04 144 0.242E-02 0.723E-02
DAV: 37 -0.776181307123E+02 -0.29473E-03 -0.67258E-05 117 0.174E-02 0.701E-02
DAV: 38 -0.776183121864E+02 -0.18147E-03 -0.55896E-05 135 0.118E-02 0.385E-02
DAV: 39 -0.776184275504E+02 -0.11536E-03 -0.66802E-05 99 0.103E-02 0.523E-02
DAV: 40 -0.776185063065E+02 -0.78756E-04 -0.67520E-05 117 0.846E-03 0.454E-02
DAV: 41 -0.776185511241E+02 -0.44818E-04 -0.24810E-05 81 0.746E-03 0.101E-02
DAV: 42 -0.776185740374E+02 -0.22913E-04 -0.46118E-06 72 0.388E-03 0.141E-02
DAV: 43 -0.776185904904E+02 -0.16453E-04 -0.51054E-06 72 0.306E-03 0.123E-02
DAV: 44 -0.776185970987E+02 -0.66083E-05 -0.14530E-06 72 0.277E-03
3 F= -.77618597E+02 E0= -.77459840E+02 d E =-.809791E+02
BRION: g(F)= 0.279E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.02
eig: 0.015
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.232638876589E+03 0.31026E+03 -0.25868E+03 153 0.113E+02 0.429E+02
DAV: 2 0.195914461932E+03 -0.36724E+02 -0.26086E+02 207 0.292E+01 0.562E+02
DAV: 3 -0.381087143475E+03 -0.57700E+03 -0.22029E+03 198 0.162E+02 0.678E+02
DAV: 4 -0.771647360249E+03 -0.39056E+03 -0.64506E+03 180 0.225E+02 0.137E+03
DAV: 5 0.219294094091E+03 0.99094E+03 -0.47500E+03 252 0.136E+02 0.286E+02
DAV: 6 0.158538030189E+03 -0.60756E+02 -0.10154E+03 225 0.708E+01 0.258E+02
DAV: 7 0.165558622117E+03 0.70206E+01 -0.18853E+02 216 0.273E+01 0.277E+02
DAV: 8 0.169472041398E+03 0.39134E+01 -0.31623E+01 225 0.108E+01 0.288E+02
DAV: 9 0.178111475460E+03 0.86394E+01 -0.18072E+01 216 0.505E+00 0.275E+02
DAV: 10 0.183759149892E+03 0.56477E+01 -0.32134E+01 189 0.350E+00 0.281E+02
DAV: 11 0.193806444102E+03 0.10047E+02 -0.21036E+01 207 0.441E+00 0.271E+02
DAV: 12 0.201226537920E+03 0.74201E+01 -0.22938E+01 189 0.379E+00 0.224E+02
DAV: 13 0.208266438393E+03 0.70399E+01 -0.12861E+01 216 0.326E+00 0.221E+02
DAV: 14 0.207170743125E+03 -0.10957E+01 -0.45731E+01 180 0.243E+00 0.205E+02
DAV: 15 0.214431391904E+03 0.72606E+01 -0.73754E+00 207 0.336E+00 0.138E+02
DAV: 16 0.219646957697E+03 0.52156E+01 -0.12807E+01 216 0.292E+00 0.102E+02
DAV: 17 0.222313891481E+03 0.26669E+01 -0.16310E+01 189 0.223E+00 0.866E+01
DAV: 18 0.224281560154E+03 0.19677E+01 -0.31475E+00 216 0.149E+00 0.910E+01
DAV: 19 0.224268979947E+03 -0.12580E-01 -0.32501E+00 216 0.169E+00 0.104E+02
DAV: 20 0.224131761635E+03 -0.13722E+00 -0.18075E+00 207 0.188E+00 0.105E+02
DAV: 21 0.225893676345E+03 0.17619E+01 -0.11935E+01 225 0.313E+00 0.668E+01
DAV: 22 0.226446097010E+03 0.55242E+00 -0.35293E+00 171 0.151E+00 0.445E+01
DAV: 23 0.226936718812E+03 0.49062E+00 -0.18934E+00 225 0.838E-01 0.408E+01
DAV: 24 0.226060345106E+03 -0.87637E+00 -0.35769E+00 216 0.795E-01 0.375E+01
DAV: 25 0.227167899686E+03 0.11076E+01 -0.30284E+00 198 0.110E+00 0.405E+01
DAV: 26 0.227059008070E+03 -0.10889E+00 -0.39936E+00 207 0.872E-01 0.480E+01
DAV: 27 0.227328847968E+03 0.26984E+00 -0.46971E-01 180 0.567E-01 0.454E+01
DAV: 28 0.227447928648E+03 0.11908E+00 -0.39488E-01 207 0.794E-01 0.293E+01
DAV: 29 0.227375079785E+03 -0.72849E-01 -0.55661E-01 216 0.696E-01 0.339E+01
DAV: 30 0.227717649568E+03 0.34257E+00 -0.47969E-01 207 0.764E-01 0.169E+01
DAV: 31 0.227295486604E+03 -0.42216E+00 -0.11766E+00 207 0.678E-01 0.187E+01
DAV: 32 0.227829785580E+03 0.53430E+00 -0.72117E-01 207 0.519E-01 0.860E+00
DAV: 33 0.227558011961E+03 -0.27177E+00 -0.83776E-01 198 0.436E-01 0.121E+01
DAV: 34 0.227796916197E+03 0.23890E+00 -0.63376E-01 225 0.472E-01 0.650E+00
DAV: 35 0.227633199820E+03 -0.16372E+00 -0.68602E-01 189 0.447E-01 0.118E+01
DAV: 36 0.227728815598E+03 0.95616E-01 -0.73731E-02 171 0.300E-01 0.933E+00
DAV: 37 0.227816180627E+03 0.87365E-01 -0.28498E-01 216 0.349E-01 0.122E+01
DAV: 38 0.227850851563E+03 0.34671E-01 -0.63053E-01 198 0.382E-01 0.171E+01
DAV: 39 0.227822952228E+03 -0.27899E-01 -0.25849E-02 153 0.295E-01 0.107E+01
DAV: 40 0.227835517245E+03 0.12565E-01 -0.12487E-02 144 0.165E-01 0.119E+01
DAV: 41 0.227800383602E+03 -0.35134E-01 -0.60754E-02 189 0.192E-01 0.770E+00
DAV: 42 0.227807923837E+03 0.75402E-02 -0.53805E-02 207 0.215E-01 0.827E+00
DAV: 43 0.227834926056E+03 0.27002E-01 -0.12738E-01 207 0.201E-01 0.625E+00
DAV: 44 0.227842716560E+03 0.77905E-02 -0.10955E-02 153 0.179E-01 0.334E+00
DAV: 45 0.227827316202E+03 -0.15400E-01 -0.74783E-02 225 0.167E-01 0.245E+00
DAV: 46 0.227835566806E+03 0.82506E-02 -0.43336E-02 162 0.173E-01 0.966E-01
DAV: 47 0.227830986342E+03 -0.45805E-02 -0.89339E-03 189 0.101E-01 0.121E+00
DAV: 48 0.227833335052E+03 0.23487E-02 -0.66341E-03 153 0.881E-02 0.513E-01
DAV: 49 0.227831376889E+03 -0.19582E-02 -0.68156E-04 162 0.628E-02 0.274E-01
DAV: 50 0.227830811288E+03 -0.56560E-03 -0.84632E-04 171 0.399E-02 0.314E-01
DAV: 51 0.227830500968E+03 -0.31032E-03 -0.12485E-04 153 0.306E-02 0.273E-01
DAV: 52 0.227830508068E+03 0.71002E-05 -0.19021E-04 153 0.190E-02 0.393E-01
DAV: 53 0.227830407737E+03 -0.10033E-03 -0.19543E-04 126 0.190E-02 0.204E-01
DAV: 54 0.227830270831E+03 -0.13691E-03 -0.53848E-05 135 0.188E-02 0.125E-01
DAV: 55 0.227830204220E+03 -0.66611E-04 -0.13690E-05 99 0.858E-03 0.115E-01
DAV: 56 0.227830172438E+03 -0.31782E-04 -0.27612E-05 108 0.476E-03 0.428E-02
DAV: 57 0.227830156494E+03 -0.15944E-04 -0.47908E-05 99 0.562E-03 0.689E-02
DAV: 58 0.227830145200E+03 -0.11294E-04 -0.77724E-06 99 0.510E-03 0.410E-02
DAV: 59 0.227830136696E+03 -0.85039E-05 -0.90236E-06 99 0.305E-03
4 F= 0.22783014E+03 E0= 0.22797813E+03 d E =0.305449E+03
BRION: g(F)= 0.353E+06 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.015 0.005
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.870008820446E+02 -0.31483E+03 -0.20226E+03 144 0.672E+01 0.368E+02
DAV: 2 -0.895392176161E+02 -0.25383E+01 -0.79852E+01 198 0.126E+01 0.234E+02
DAV: 3 -0.313647500448E+03 -0.22411E+03 -0.20253E+03 198 0.551E+01 0.581E+01
DAV: 4 -0.183635030727E+03 0.13001E+03 -0.10165E+02 180 0.242E+01 0.434E+01
DAV: 5 -0.142423867780E+03 0.41211E+02 -0.59659E+01 189 0.127E+01 0.422E+01
DAV: 6 -0.124722465244E+03 0.17701E+02 -0.33520E+01 171 0.522E+00 0.312E+01
DAV: 7 -0.115286037157E+03 0.94364E+01 -0.24300E+01 171 0.380E+00 0.229E+01
DAV: 8 -0.105850081368E+03 0.94360E+01 -0.93120E+00 189 0.355E+00 0.213E+01
DAV: 9 -0.103430500818E+03 0.24196E+01 -0.98187E+00 189 0.267E+00 0.247E+01
DAV: 10 -0.985319342675E+02 0.48986E+01 -0.84382E+00 189 0.264E+00 0.207E+01
DAV: 11 -0.949023781313E+02 0.36296E+01 -0.30366E+00 207 0.191E+00 0.162E+01
DAV: 12 -0.904601988727E+02 0.44422E+01 -0.61235E+00 207 0.185E+00 0.171E+01
DAV: 13 -0.880871848631E+02 0.23730E+01 -0.36023E+00 234 0.148E+00 0.136E+01
DAV: 14 -0.855535340760E+02 0.25337E+01 -0.19425E+00 234 0.122E+00 0.121E+01
DAV: 15 -0.843021150263E+02 0.12514E+01 -0.34186E-01 234 0.741E-01 0.107E+01
DAV: 16 -0.836199895727E+02 0.68213E+00 -0.65250E-01 198 0.569E-01 0.973E+00
DAV: 17 -0.831406061803E+02 0.47938E+00 -0.11148E+00 243 0.718E-01 0.901E+00
DAV: 18 -0.828409667411E+02 0.29964E+00 -0.66710E-01 234 0.683E-01 0.976E+00
DAV: 19 -0.835504891922E+02 -0.70952E+00 -0.13067E+00 216 0.613E-01 0.112E+01
DAV: 20 -0.831815192803E+02 0.36897E+00 -0.89236E-02 171 0.458E-01 0.105E+01
DAV: 21 -0.823780624575E+02 0.80346E+00 -0.15597E-01 198 0.552E-01 0.689E+00
DAV: 22 -0.839781416579E+02 -0.16001E+01 -0.74595E+00 216 0.103E+00 0.220E+01
DAV: 23 -0.822757530956E+02 0.17024E+01 -0.43415E+00 198 0.135E+00 0.727E+00
DAV: 24 -0.823368985844E+02 -0.61145E-01 -0.73042E-01 171 0.605E-01 0.622E+00
DAV: 25 -0.827009224847E+02 -0.36402E+00 -0.69235E-01 225 0.484E-01 0.141E+01
DAV: 26 -0.824271661801E+02 0.27376E+00 -0.11102E-01 162 0.393E-01 0.107E+01
DAV: 27 -0.826062589398E+02 -0.17909E+00 -0.12389E-01 207 0.183E-01 0.137E+01
DAV: 28 -0.822793452007E+02 0.32691E+00 -0.40946E+00 207 0.608E-01 0.632E+00
DAV: 29 -0.824500032201E+02 -0.17066E+00 -0.10362E+00 180 0.612E-01 0.927E+00
DAV: 30 -0.823778022140E+02 0.72201E-01 -0.29783E+00 207 0.601E-01 0.652E+00
DAV: 31 -0.823280120385E+02 0.49790E-01 -0.44695E-02 153 0.382E-01 0.474E+00
DAV: 32 -0.823415000786E+02 -0.13488E-01 -0.40292E-02 207 0.133E-01 0.554E+00
DAV: 33 -0.823578445722E+02 -0.16344E-01 -0.63450E-03 207 0.107E-01 0.600E+00
DAV: 34 -0.822673654365E+02 0.90479E-01 -0.19310E-01 216 0.186E-01 0.233E+00
DAV: 35 -0.822928772637E+02 -0.25512E-01 -0.11294E-02 144 0.262E-01 0.219E+00
DAV: 36 -0.822931633296E+02 -0.28607E-03 -0.54454E-03 180 0.105E-01 0.250E+00
DAV: 37 -0.822849423686E+02 0.82210E-02 -0.35466E-02 189 0.805E-02 0.116E+00
DAV: 38 -0.822886393813E+02 -0.36970E-02 -0.15364E-03 189 0.856E-02 0.103E+00
DAV: 39 -0.823024134680E+02 -0.13774E-01 -0.33895E-02 207 0.694E-02 0.262E+00
DAV: 40 -0.822857664287E+02 0.16647E-01 -0.69071E-02 207 0.109E-01 0.362E-01
DAV: 41 -0.822913719443E+02 -0.56055E-02 -0.31654E-03 144 0.106E-01 0.502E-01
DAV: 42 -0.822912068792E+02 0.16507E-03 -0.13022E-03 153 0.500E-02 0.182E-01
DAV: 43 -0.822917026498E+02 -0.49577E-03 -0.63949E-04 144 0.284E-02 0.262E-01
DAV: 44 -0.822916961475E+02 0.65023E-05 -0.28960E-04 135 0.198E-02 0.969E-02
DAV: 45 -0.822918710048E+02 -0.17486E-03 -0.39156E-05 126 0.149E-02 0.585E-02
DAV: 46 -0.822919620854E+02 -0.91081E-04 -0.10464E-04 108 0.886E-03 0.654E-02
DAV: 47 -0.822920609267E+02 -0.98841E-04 -0.41093E-04 117 0.113E-02 0.172E-01
DAV: 48 -0.822920085387E+02 0.52388E-04 -0.35821E-05 108 0.136E-02 0.109E-01
DAV: 49 -0.822920004128E+02 0.81259E-05 -0.11750E-04 72 0.453E-03 0.180E-02
DAV: 50 -0.822920305138E+02 -0.30101E-04 -0.61932E-06 72 0.934E-03 0.331E-02
DAV: 51 -0.822920315357E+02 -0.10220E-05 -0.58107E-06 72 0.395E-03
5 F= -.82292032E+02 E0= -.82136888E+02 d E =-.310122E+03
BRION: g(F)= 0.247E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.005
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.173376691953E+01 0.80558E+02 -0.17003E+03 162 0.103E+02 0.134E+02
DAV: 2 -0.503183533604E+02 -0.48585E+02 -0.33596E+02 171 0.325E+01 0.558E+01
DAV: 3 -0.930425419029E+02 -0.42724E+02 -0.58635E+02 198 0.322E+01 0.610E+01
DAV: 4 -0.441018335023E+02 0.48941E+02 -0.14037E+02 198 0.218E+01 0.372E+01
DAV: 5 -0.282005181000E+02 0.15901E+02 -0.51918E+01 171 0.121E+01 0.379E+01
DAV: 6 -0.136658791294E+02 0.14535E+02 -0.20599E+01 171 0.595E+00 0.265E+01
DAV: 7 -0.974363411663E+01 0.39222E+01 -0.49262E+00 207 0.363E+00 0.260E+01
DAV: 8 -0.495664409934E+01 0.47870E+01 -0.19019E+01 189 0.273E+00 0.263E+01
DAV: 9 -0.345139588706E+01 0.15052E+01 -0.24153E+00 189 0.143E+00 0.234E+01
DAV: 10 -0.338836994980E+01 0.63026E-01 -0.17918E+01 198 0.160E+00 0.265E+01
DAV: 11 -0.243643935556E+01 0.95193E+00 -0.38095E+01 189 0.249E+00 0.212E+01
DAV: 12 -0.354513495280E+01 -0.11087E+01 -0.37220E+01 198 0.256E+00 0.239E+01
DAV: 13 -0.116869704358E+00 0.34283E+01 -0.25011E+00 171 0.193E+00 0.177E+01
DAV: 14 0.224414703562E+00 0.34128E+00 -0.12896E+01 180 0.167E+00 0.126E+01
DAV: 15 0.442127131822E+00 0.21771E+00 -0.30840E+00 144 0.100E+00 0.118E+01
DAV: 16 0.739468846266E+00 0.29734E+00 -0.83750E-01 198 0.861E-01 0.107E+01
DAV: 17 0.661968405715E+00 -0.77500E-01 -0.22173E+00 207 0.839E-01 0.136E+01
DAV: 18 0.131359360072E+01 0.65163E+00 -0.15277E+00 162 0.968E-01 0.140E+01
DAV: 19 0.154357482010E+01 0.22998E+00 -0.48442E-01 198 0.979E-01 0.130E+01
DAV: 20 0.149541718340E+01 -0.48158E-01 -0.31023E+00 198 0.954E-01 0.138E+01
DAV: 21 0.181817012320E+01 0.32275E+00 -0.13341E+00 162 0.634E-01 0.113E+01
DAV: 22 0.191418612704E+01 0.96016E-01 -0.21941E+00 162 0.670E-01 0.118E+01
DAV: 23 0.211345037648E+01 0.19926E+00 -0.10033E+00 180 0.563E-01 0.859E+00
DAV: 24 0.214412486460E+01 0.30674E-01 -0.45732E-01 171 0.454E-01 0.887E+00
DAV: 25 0.223045348559E+01 0.86329E-01 -0.97488E-01 180 0.516E-01 0.542E+00
DAV: 26 0.224147240763E+01 0.11019E-01 -0.72995E-02 153 0.354E-01 0.393E+00
DAV: 27 0.223083559908E+01 -0.10637E-01 -0.12475E-01 189 0.248E-01 0.402E+00
DAV: 28 0.225241709142E+01 0.21581E-01 -0.59438E-02 171 0.286E-01 0.259E+00
DAV: 29 0.223364762327E+01 -0.18769E-01 -0.15422E-01 207 0.234E-01 0.331E+00
DAV: 30 0.224704260569E+01 0.13395E-01 -0.96424E-02 162 0.201E-01 0.149E+00
DAV: 31 0.224036334491E+01 -0.66793E-02 -0.16711E-02 162 0.135E-01 0.193E+00
DAV: 32 0.224473213106E+01 0.43688E-02 -0.25398E-02 171 0.110E-01 0.102E+00
DAV: 33 0.223840448233E+01 -0.63276E-02 -0.72504E-03 171 0.100E-01 0.155E+00
DAV: 34 0.224350337288E+01 0.50989E-02 -0.11879E-02 171 0.669E-02 0.108E+00
DAV: 35 0.224320313669E+01 -0.30024E-03 -0.90207E-03 171 0.622E-02 0.528E-01
DAV: 36 0.224184090970E+01 -0.13622E-02 -0.15447E-03 144 0.549E-02 0.463E-01
DAV: 37 0.224152066009E+01 -0.32025E-03 -0.23297E-03 144 0.467E-02 0.231E-01
DAV: 38 0.224107426065E+01 -0.44640E-03 -0.37967E-04 144 0.377E-02 0.245E-01
DAV: 39 0.224086489347E+01 -0.20937E-03 -0.62621E-04 162 0.221E-02 0.154E-01
DAV: 40 0.224048631283E+01 -0.37858E-03 -0.43422E-04 144 0.272E-02 0.297E-01
DAV: 41 0.224061625766E+01 0.12994E-03 -0.20361E-04 126 0.206E-02 0.148E-01
DAV: 42 0.224053469924E+01 -0.81558E-04 -0.16400E-04 117 0.103E-02 0.503E-02
DAV: 43 0.224043459107E+01 -0.10011E-03 -0.33226E-05 108 0.144E-02 0.280E-02
DAV: 44 0.224041006385E+01 -0.24527E-04 -0.17437E-05 72 0.556E-03 0.257E-02
DAV: 45 0.224038116746E+01 -0.28896E-04 -0.78601E-06 90 0.554E-03 0.326E-02
DAV: 46 0.224037290769E+01 -0.82598E-05 -0.64389E-06 72 0.416E-03
6 F= 0.22403729E+01 E0= 0.24027875E+01 d E =0.845324E+02
BRION: g(F)= 0.320E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.005 0.013
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106191886925E+03 -0.10843E+03 -0.11696E+03 144 0.588E+01 0.731E+01
DAV: 2 -0.122509466544E+03 -0.16318E+02 -0.16718E+02 216 0.145E+01 0.559E+01
DAV: 3 -0.123001436817E+03 -0.49197E+00 -0.36600E+02 207 0.235E+01 0.578E+01
DAV: 4 -0.112682521980E+03 0.10319E+02 -0.20785E+02 171 0.155E+01 0.466E+01
DAV: 5 -0.117909392009E+03 -0.52269E+01 -0.22650E+02 207 0.145E+01 0.437E+01
DAV: 6 -0.115371140561E+03 0.25383E+01 -0.71741E+01 171 0.133E+01 0.371E+01
DAV: 7 -0.104519493852E+03 0.10852E+02 -0.75017E+01 162 0.904E+00 0.262E+01
DAV: 8 -0.962227359273E+02 0.82968E+01 -0.35787E+01 189 0.625E+00 0.191E+01
DAV: 9 -0.972613292931E+02 -0.10386E+01 -0.24965E+01 216 0.435E+00 0.248E+01
DAV: 10 -0.962642825591E+02 0.99705E+00 -0.23371E+01 207 0.376E+00 0.234E+01
DAV: 11 -0.944928659600E+02 0.17714E+01 -0.28119E+01 189 0.254E+00 0.132E+01
DAV: 12 -0.935995599364E+02 0.89331E+00 -0.52215E+00 153 0.175E+00 0.127E+01
DAV: 13 -0.931077342871E+02 0.49183E+00 -0.23001E+00 180 0.113E+00 0.118E+01
DAV: 14 -0.929945214419E+02 0.11321E+00 -0.34470E+00 189 0.119E+00 0.119E+01
DAV: 15 -0.933505133839E+02 -0.35599E+00 -0.41496E+00 180 0.126E+00 0.166E+01
DAV: 16 -0.927498915190E+02 0.60062E+00 -0.29684E+00 180 0.914E-01 0.952E+00
DAV: 17 -0.926200039426E+02 0.12989E+00 -0.13985E+00 180 0.726E-01 0.688E+00
DAV: 18 -0.926856140291E+02 -0.65610E-01 -0.16189E+00 189 0.663E-01 0.504E+00
DAV: 19 -0.926296883412E+02 0.55926E-01 -0.59527E-01 198 0.640E-01 0.399E+00
DAV: 20 -0.926796638877E+02 -0.49976E-01 -0.10360E+00 198 0.623E-01 0.552E+00
DAV: 21 -0.926027696573E+02 0.76894E-01 -0.64807E-01 180 0.451E-01 0.352E+00
DAV: 22 -0.925857768000E+02 0.16993E-01 -0.11426E-01 198 0.281E-01 0.178E+00
DAV: 23 -0.925857394340E+02 0.37366E-04 -0.82706E-02 189 0.232E-01 0.153E+00
DAV: 24 -0.925912811799E+02 -0.55417E-02 -0.66048E-02 180 0.198E-01 0.194E+00
DAV: 25 -0.925916792820E+02 -0.39810E-03 -0.54452E-02 180 0.152E-01 0.181E+00
DAV: 26 -0.925842676985E+02 0.74116E-02 -0.17376E-02 180 0.145E-01 0.102E+00
DAV: 27 -0.925885641854E+02 -0.42965E-02 -0.31441E-02 171 0.112E-01 0.124E+00
DAV: 28 -0.925864016245E+02 0.21626E-02 -0.50627E-03 153 0.110E-01 0.414E-01
DAV: 29 -0.925883376562E+02 -0.19360E-02 -0.18682E-03 162 0.669E-02 0.171E-01
DAV: 30 -0.925893551612E+02 -0.10175E-02 -0.11338E-03 171 0.450E-02 0.238E-01
DAV: 31 -0.925902057969E+02 -0.85064E-03 -0.19574E-03 153 0.359E-02 0.372E-01
DAV: 32 -0.925903455179E+02 -0.13972E-03 -0.12964E-03 153 0.387E-02 0.134E-01
DAV: 33 -0.925907674617E+02 -0.42194E-03 -0.23543E-04 162 0.263E-02 0.132E-01
DAV: 34 -0.925909983836E+02 -0.23092E-03 -0.22602E-04 144 0.199E-02 0.792E-02
DAV: 35 -0.925911661216E+02 -0.16774E-03 -0.44039E-05 135 0.159E-02 0.591E-02
DAV: 36 -0.925912743628E+02 -0.10824E-03 -0.42302E-05 117 0.830E-03 0.232E-02
DAV: 37 -0.925913808293E+02 -0.10647E-03 -0.15076E-05 117 0.743E-03 0.152E-02
DAV: 38 -0.925914300077E+02 -0.49178E-04 -0.59875E-06 72 0.463E-03 0.182E-02
DAV: 39 -0.925914652192E+02 -0.35212E-04 -0.96187E-06 90 0.425E-03 0.608E-03
DAV: 40 -0.925914792986E+02 -0.14079E-04 -0.17806E-06 72 0.299E-03 0.922E-03
DAV: 41 -0.925914862160E+02 -0.69175E-05 -0.15334E-06 72 0.204E-03
7 F= -.92591486E+02 E0= -.92439046E+02 d E =-.948319E+02
BRION: g(F)= 0.262E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.01
eig: 0.013
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.936684945643E+02 0.18626E+03 -0.25038E+03 153 0.123E+02 0.387E+02
DAV: 2 0.458678876537E+02 -0.47801E+02 -0.32801E+02 198 0.350E+01 0.327E+02
DAV: 3 -0.452829695131E+03 -0.49870E+03 -0.39393E+03 216 0.921E+01 0.438E+02
DAV: 4 0.317215921473E+01 0.45600E+03 -0.33188E+02 162 0.499E+01 0.118E+02
DAV: 5 0.325755055097E+02 0.29403E+02 -0.13725E+02 171 0.214E+01 0.537E+01
DAV: 6 0.539705609560E+02 0.21395E+02 -0.64181E+01 189 0.888E+00 0.689E+01
DAV: 7 0.665364168275E+02 0.12566E+02 -0.17195E+01 180 0.570E+00 0.685E+01
DAV: 8 0.739003132643E+02 0.73639E+01 -0.20984E+01 198 0.464E+00 0.536E+01
DAV: 9 0.780704553725E+02 0.41701E+01 -0.34904E+01 198 0.440E+00 0.304E+01
DAV: 10 0.803242413276E+02 0.22538E+01 -0.39245E+01 171 0.323E+00 0.261E+01
DAV: 11 0.801831856563E+02 -0.14106E+00 -0.36310E-01 162 0.156E+00 0.260E+01
DAV: 12 0.803222137993E+02 0.13903E+00 -0.12107E-02 225 0.263E-01 0.258E+01
DAV: 13 0.809425997678E+02 0.62039E+00 -0.34453E+00 189 0.109E+00 0.257E+01
DAV: 14 0.810171259216E+02 0.74526E-01 -0.26562E-01 171 0.686E-01 0.252E+01
DAV: 15 0.801467495260E+02 -0.87038E+00 -0.14210E+00 171 0.898E-01 0.238E+01
DAV: 16 0.804966936283E+02 0.34994E+00 -0.19714E+00 171 0.153E+00 0.251E+01
DAV: 17 0.797156007748E+02 -0.78109E+00 -0.47155E-02 162 0.689E-01 0.254E+01
DAV: 18 0.865323304628E+02 0.68167E+01 -0.18141E+00 171 0.311E+00 0.245E+01
DAV: 19 0.882717626649E+02 0.17394E+01 -0.15747E+00 162 0.230E+00 0.229E+01
DAV: 20 0.882927453800E+02 0.20983E-01 -0.68560E-02 189 0.727E-01 0.227E+01
DAV: 21 0.886267038613E+02 0.33396E+00 -0.25065E-01 180 0.408E-01 0.235E+01
DAV: 22 0.886909340245E+02 0.64230E-01 -0.22063E-02 180 0.234E-01 0.237E+01
DAV: 23 0.882513153662E+02 -0.43962E+00 -0.12661E+00 180 0.821E-01 0.246E+01
DAV: 24 0.880853424180E+02 -0.16597E+00 -0.13625E+00 162 0.879E-01 0.257E+01
DAV: 25 0.898499838030E+02 0.17646E+01 -0.35276E-01 180 0.181E+00 0.271E+01
DAV: 26 0.814361488011E+02 -0.84138E+01 -0.67669E+01 189 0.356E+00 0.319E+01
DAV: 27 0.846382478974E+02 0.32021E+01 -0.31018E+00 171 0.258E+00 0.264E+01
DAV: 28 0.836632616695E+02 -0.97499E+00 -0.96115E-02 180 0.910E-01 0.268E+01
DAV: 29 0.827214084808E+02 -0.94185E+00 -0.44717E-01 189 0.573E-01 0.302E+01
DAV: 30 0.856544119840E+02 0.29330E+01 -0.25209E-01 171 0.931E-01 0.293E+01
DAV: 31 0.852270358319E+02 -0.42738E+00 -0.18748E-02 162 0.381E-01 0.294E+01
DAV: 32 0.868705071166E+02 0.16435E+01 -0.13760E-01 180 0.614E-01 0.289E+01
DAV: 33 0.876424840740E+02 0.77198E+00 -0.14214E-01 189 0.414E-01 0.278E+01
DAV: 34 0.892573572072E+02 0.16149E+01 -0.14844E+00 180 0.161E+00 0.346E+01
DAV: 35 0.881753061677E+02 -0.10821E+01 -0.15150E-01 180 0.181E+00 0.330E+01
DAV: 36 0.822576611348E+02 -0.59176E+01 -0.11675E+01 162 0.335E+00 0.216E+01
DAV: 37 0.820737392982E+02 -0.18392E+00 -0.35430E-01 171 0.170E+00 0.209E+01
DAV: 38 0.828564851674E+02 0.78275E+00 -0.45510E-01 189 0.713E-01 0.186E+01
DAV: 39 0.826889677637E+02 -0.16752E+00 -0.10233E+00 171 0.125E+00 0.238E+01
DAV: 40 0.810467776527E+02 -0.16422E+01 -0.18303E+00 189 0.142E+00 0.181E+01
DAV: 41 0.822392842396E+02 0.11925E+01 -0.14863E+00 180 0.104E+00 0.156E+01
DAV: 42 0.837039902556E+02 0.14647E+01 -0.15604E+00 180 0.106E+00 0.244E+01
DAV: 43 0.844346409760E+02 0.73065E+00 -0.59812E-01 171 0.802E-01 0.199E+01
DAV: 44 0.845493950241E+02 0.11475E+00 -0.14760E-02 171 0.339E-01 0.196E+01
DAV: 45 0.863378635603E+02 0.17885E+01 -0.40586E-01 198 0.563E-01 0.193E+01
DAV: 46 0.876363674172E+02 0.12985E+01 -0.23935E-01 207 0.750E-01 0.200E+01
DAV: 47 0.870302035162E+02 -0.60616E+00 -0.39837E-01 162 0.691E-01 0.161E+01
DAV: 48 0.872273114115E+02 0.19711E+00 -0.19962E-01 189 0.596E-01 0.130E+01
DAV: 49 0.877209650747E+02 0.49365E+00 -0.41069E-02 180 0.376E-01 0.127E+01
DAV: 50 0.879758862585E+02 0.25492E+00 -0.84377E-03 180 0.167E-01 0.126E+01
DAV: 51 0.883878646003E+02 0.41198E+00 -0.10580E-02 162 0.170E-01 0.125E+01
DAV: 52 0.899744874795E+02 0.15866E+01 -0.18115E+00 171 0.112E+00 0.145E+01
DAV: 53 0.909903879291E+02 0.10159E+01 -0.52097E-01 162 0.664E-01 0.119E+01
DAV: 54 0.919373954723E+02 0.94701E+00 -0.23977E-01 171 0.503E-01 0.119E+01
DAV: 55 0.928326428751E+02 0.89525E+00 -0.11321E+00 153 0.662E-01 0.176E+01
DAV: 56 0.928983957275E+02 0.65753E-01 -0.99252E-02 180 0.709E-01 0.183E+01
DAV: 57 0.933171002119E+02 0.41870E+00 -0.11262E+00 198 0.436E-01 0.130E+01
DAV: 58 0.932519999658E+02 -0.65100E-01 -0.99514E-03 162 0.264E-01 0.136E+01
DAV: 59 0.929472190859E+02 -0.30478E+00 -0.62819E-01 189 0.191E-01 0.181E+01
DAV: 60 0.934540557002E+02 0.50684E+00 -0.57939E+00 180 0.519E-01 0.107E+01
DAV: 61 0.934662447125E+02 0.12189E-01 -0.48880E-02 153 0.389E-01 0.970E+00
DAV: 62 0.933948410958E+02 -0.71404E-01 -0.22079E+00 180 0.651E-01 0.175E+01
DAV: 63 0.932280261941E+02 -0.16681E+00 -0.58740E-02 180 0.483E-01 0.171E+01
DAV: 64 0.933049558817E+02 0.76930E-01 -0.11087E-01 189 0.293E-01 0.122E+01
DAV: 65 0.926882189235E+02 -0.61674E+00 0.76038E-03 198 0.363E-01 0.105E+01
DAV: 66 0.926605153666E+02 -0.27704E-01 -0.38552E-03 162 0.192E-01 0.105E+01
DAV: 67 0.933413541084E+02 0.68084E+00 -0.35276E-01 189 0.526E-01 0.137E+01
DAV: 68 0.933381003313E+02 -0.32538E-02 -0.31625E-02 171 0.366E-01 0.127E+01
DAV: 69 0.925579993382E+02 -0.78010E+00 -0.43559E-01 180 0.406E-01 0.123E+01
DAV: 70 0.922898990567E+02 -0.26810E+00 -0.59126E-02 171 0.281E-01 0.919E+00
DAV: 71 0.927339209706E+02 0.44402E+00 -0.18949E-02 180 0.211E-01 0.871E+00
DAV: 72 0.937574233316E+02 0.10235E+01 -0.19134E-01 162 0.310E-01 0.637E+00
DAV: 73 0.937874088185E+02 0.29985E-01 -0.34946E-02 171 0.244E-01 0.583E+00
DAV: 74 0.937937511320E+02 0.63423E-02 -0.30016E-03 207 0.711E-02 0.579E+00
DAV: 75 0.937939611424E+02 0.21001E-03 -0.20726E-03 180 0.530E-02 0.584E+00
DAV: 76 0.938351516306E+02 0.41190E-01 -0.27394E-02 207 0.123E-01 0.541E+00
DAV: 77 0.930402481327E+02 -0.79490E+00 -0.19769E+00 207 0.462E-01 0.170E+01
DAV: 78 0.925120539025E+02 -0.52819E+00 -0.21328E-01 180 0.501E-01 0.182E+01
DAV: 79 0.925221623714E+02 0.10108E-01 -0.50235E-03 162 0.232E-01 0.182E+01
DAV: 80 0.924742143109E+02 -0.47948E-01 -0.39334E-03 207 0.679E-02 0.180E+01
DAV: 81 0.923595974216E+02 -0.11462E+00 -0.18786E-01 189 0.360E-01 0.175E+01
DAV: 82 0.936473454482E+02 0.12877E+01 -0.38949E-02 198 0.482E-01 0.116E+01
DAV: 83 0.937592692203E+02 0.11192E+00 -0.57018E-02 171 0.321E-01 0.936E+00
DAV: 84 0.937705860279E+02 0.11317E-01 -0.30621E-03 180 0.125E-01 0.886E+00
DAV: 85 0.938533268947E+02 0.82741E-01 -0.17200E+00 216 0.267E-01 0.639E+00
DAV: 86 0.935867774720E+02 -0.26655E+00 -0.68030E-01 189 0.336E-01 0.817E+00
DAV: 87 0.937626915853E+02 0.17591E+00 -0.16542E-01 171 0.240E-01 0.615E+00
DAV: 88 0.937591302016E+02 -0.35614E-02 -0.27393E-03 153 0.115E-01 0.630E+00
DAV: 89 0.938438797310E+02 0.84750E-01 -0.16303E-01 180 0.759E-02 0.443E+00
DAV: 90 0.938607802788E+02 0.16901E-01 -0.12107E-02 180 0.102E-01 0.423E+00
DAV: 91 0.938694722783E+02 0.86920E-02 -0.70573E-04 162 0.629E-02 0.414E+00
DAV: 92 0.938724379665E+02 0.29657E-02 -0.27446E-02 180 0.712E-02 0.416E+00
DAV: 93 0.938771491719E+02 0.47112E-02 -0.91157E-03 180 0.821E-02 0.377E+00
DAV: 94 0.938546549059E+02 -0.22494E-01 -0.55324E-02 180 0.615E-02 0.470E+00
DAV: 95 0.938605863670E+02 0.59315E-02 -0.45475E-03 162 0.736E-02 0.431E+00
DAV: 96 0.938704372246E+02 0.98509E-02 -0.41001E-03 180 0.327E-02 0.392E+00
DAV: 97 0.938527965659E+02 -0.17641E-01 -0.23450E-02 180 0.418E-02 0.455E+00
DAV: 98 0.938584688604E+02 0.56723E-02 -0.17501E-03 144 0.477E-02 0.427E+00
DAV: 99 0.938620271989E+02 0.35583E-02 -0.16601E-04 162 0.196E-02 0.420E+00
DAV: 100 0.938870930001E+02 0.25066E-01 -0.35779E-02 171 0.414E-02 0.305E+00
DAV: 101 0.938977706440E+02 0.10678E-01 -0.19595E-02 171 0.667E-02 0.238E+00
DAV: 102 0.938987321519E+02 0.96151E-03 -0.35930E-03 144 0.773E-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. |
| |
-----------------------------------------------------------------------------
8 F= 0.93898732E+02 E0= 0.94033916E+02 d E =0.186490E+03
BRION: g(F)= 0.144E+06 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.013 0.007
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102682327674E+03 -0.19658E+03 -0.17988E+03 144 0.650E+01 0.297E+02
DAV: 2 -0.110060692612E+03 -0.73784E+01 -0.11710E+02 207 0.129E+01 0.192E+02
DAV: 3 -0.341048313309E+03 -0.23099E+03 -0.13405E+03 189 0.485E+01 0.691E+01
DAV: 4 -0.199780508114E+03 0.14127E+03 -0.35257E+02 180 0.214E+01 0.471E+01
DAV: 5 -0.156079722756E+03 0.43701E+02 -0.91122E+01 171 0.138E+01 0.358E+01
DAV: 6 -0.142516126045E+03 0.13564E+02 -0.33772E+01 189 0.625E+00 0.288E+01
DAV: 7 -0.137959741075E+03 0.45564E+01 -0.64255E+01 162 0.316E+00 0.304E+01
DAV: 8 -0.121197444039E+03 0.16762E+02 -0.11029E+01 153 0.363E+00 0.294E+01
DAV: 9 -0.114473971217E+03 0.67235E+01 -0.83640E+00 189 0.329E+00 0.221E+01
DAV: 10 -0.109267745299E+03 0.52062E+01 -0.15937E+01 180 0.461E+00 0.255E+01
DAV: 11 -0.105643126100E+03 0.36246E+01 -0.16319E+01 198 0.342E+00 0.168E+01
DAV: 12 -0.104354490902E+03 0.12886E+01 -0.13813E+01 189 0.261E+00 0.203E+01
DAV: 13 -0.103014485477E+03 0.13400E+01 -0.23078E+00 189 0.134E+00 0.152E+01
DAV: 14 -0.102713300303E+03 0.30119E+00 -0.80126E+00 189 0.150E+00 0.171E+01
DAV: 15 -0.101638016466E+03 0.10753E+01 -0.14189E+00 180 0.126E+00 0.156E+01
DAV: 16 -0.101157951824E+03 0.48006E+00 -0.67063E-01 189 0.564E-01 0.135E+01
DAV: 17 -0.100204490654E+03 0.95346E+00 -0.11452E+00 189 0.885E-01 0.135E+01
DAV: 18 -0.996961052144E+02 0.50839E+00 -0.11877E+00 180 0.109E+00 0.131E+01
DAV: 19 -0.998417524391E+02 -0.14565E+00 -0.74803E+00 207 0.161E+00 0.888E+00
DAV: 20 -0.995992531869E+02 0.24250E+00 -0.13087E+00 171 0.771E-01 0.831E+00
DAV: 21 -0.992496036518E+02 0.34965E+00 -0.68983E-01 171 0.680E-01 0.553E+00
DAV: 22 -0.992407427070E+02 0.88609E-02 -0.48382E-01 207 0.445E-01 0.719E+00
DAV: 23 -0.995194541683E+02 -0.27871E+00 -0.94667E-01 198 0.432E-01 0.880E+00
DAV: 24 -0.992296718763E+02 0.28978E+00 -0.10099E+00 225 0.534E-01 0.872E+00
DAV: 25 -0.991673404586E+02 0.62331E-01 -0.35929E-01 180 0.438E-01 0.741E+00
DAV: 26 -0.991436812545E+02 0.23659E-01 -0.98844E-01 207 0.385E-01 0.699E+00
DAV: 27 -0.990519353854E+02 0.91746E-01 -0.57861E-01 171 0.350E-01 0.239E+00
DAV: 28 -0.990735373886E+02 -0.21602E-01 -0.11797E-01 216 0.280E-01 0.267E+00
DAV: 29 -0.990759969535E+02 -0.24596E-02 -0.75771E-02 216 0.214E-01 0.283E+00
DAV: 30 -0.991062652098E+02 -0.30268E-01 -0.36337E-01 189 0.212E-01 0.371E+00
DAV: 31 -0.990590922705E+02 0.47173E-01 -0.10856E-01 162 0.204E-01 0.861E-01
DAV: 32 -0.990741630198E+02 -0.15071E-01 -0.21301E-02 171 0.133E-01 0.159E+00
DAV: 33 -0.990705013129E+02 0.36617E-02 -0.39740E-02 189 0.110E-01 0.825E-01
DAV: 34 -0.990757800078E+02 -0.52787E-02 -0.34554E-03 171 0.109E-01 0.118E+00
DAV: 35 -0.990745785026E+02 0.12015E-02 -0.23135E-02 189 0.816E-02 0.989E-01
DAV: 36 -0.990748581758E+02 -0.27967E-03 -0.81482E-03 162 0.937E-02 0.299E-01
DAV: 37 -0.990761036714E+02 -0.12455E-02 -0.15078E-03 171 0.457E-02 0.375E-01
DAV: 38 -0.990762370135E+02 -0.13334E-03 -0.19966E-04 144 0.355E-02 0.339E-01
DAV: 39 -0.990763545510E+02 -0.11754E-03 -0.42343E-04 171 0.163E-02 0.176E-01
DAV: 40 -0.990766914670E+02 -0.33692E-03 -0.58407E-04 162 0.198E-02 0.689E-02
DAV: 41 -0.990768489154E+02 -0.15745E-03 -0.89829E-05 144 0.180E-02 0.410E-02
DAV: 42 -0.990768956368E+02 -0.46721E-04 -0.35012E-05 108 0.713E-03 0.349E-02
DAV: 43 -0.990769320340E+02 -0.36397E-04 -0.16583E-05 81 0.637E-03 0.707E-02
DAV: 44 -0.990769352249E+02 -0.31908E-05 -0.15591E-05 81 0.488E-03
9 F= -.99076935E+02 E0= -.98920924E+02 d E =-.192976E+03
BRION: g(F)= 0.297E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.01
eig: 0.007
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.290893074949E+02 0.69988E+02 -0.18855E+03 144 0.115E+02 0.911E+01
DAV: 2 -0.678911752026E+02 -0.38802E+02 -0.30399E+02 189 0.339E+01 0.519E+01
DAV: 3 -0.795401403508E+02 -0.11649E+02 -0.20909E+02 162 0.261E+01 0.584E+01
DAV: 4 -0.670343612871E+02 0.12506E+02 -0.26497E+02 198 0.217E+01 0.376E+01
DAV: 5 -0.426990722222E+02 0.24335E+02 -0.98663E+01 162 0.136E+01 0.367E+01
DAV: 6 -0.323052777280E+02 0.10394E+02 -0.78096E+01 189 0.876E+00 0.192E+01
DAV: 7 -0.286442902775E+02 0.36610E+01 -0.19998E+01 171 0.424E+00 0.194E+01
DAV: 8 -0.261361040096E+02 0.25082E+01 -0.19422E+01 189 0.239E+00 0.160E+01
DAV: 9 -0.278676697915E+02 -0.17316E+01 -0.16652E+01 207 0.277E+00 0.236E+01
DAV: 10 -0.268248301598E+02 0.10428E+01 -0.37202E+01 153 0.221E+00 0.169E+01
DAV: 11 -0.263789227604E+02 0.44591E+00 -0.17822E+01 144 0.143E+00 0.124E+01
DAV: 12 -0.249276979903E+02 0.14512E+01 -0.95113E-01 171 0.121E+00 0.952E+00
DAV: 13 -0.254366445047E+02 -0.50895E+00 -0.87144E+00 153 0.111E+00 0.174E+01
DAV: 14 -0.253303760275E+02 0.10627E+00 -0.79550E+00 171 0.143E+00 0.113E+01
DAV: 15 -0.256618681631E+02 -0.33149E+00 -0.39477E+00 198 0.109E+00 0.117E+01
DAV: 16 -0.256469854734E+02 0.14883E-01 -0.56143E+00 153 0.782E-01 0.154E+01
DAV: 17 -0.246710482886E+02 0.97594E+00 -0.75550E+00 171 0.962E-01 0.772E+00
DAV: 18 -0.253825447848E+02 -0.71150E+00 -0.27409E+00 180 0.956E-01 0.171E+01
DAV: 19 -0.247041125570E+02 0.67843E+00 -0.33499E+00 189 0.804E-01 0.619E+00
DAV: 20 -0.245631663567E+02 0.14095E+00 -0.46729E-01 180 0.493E-01 0.485E+00
DAV: 21 -0.245794445786E+02 -0.16278E-01 -0.29964E-01 180 0.328E-01 0.586E+00
DAV: 22 -0.245274223140E+02 0.52022E-01 -0.79392E-02 153 0.242E-01 0.451E+00
DAV: 23 -0.244873275729E+02 0.40095E-01 -0.21760E-01 153 0.224E-01 0.380E+00
DAV: 24 -0.244759842927E+02 0.11343E-01 -0.15875E-01 198 0.268E-01 0.247E+00
DAV: 25 -0.244733133908E+02 0.26709E-02 -0.10798E-01 198 0.223E-01 0.230E+00
DAV: 26 -0.244703958975E+02 0.29175E-02 -0.78541E-02 144 0.157E-01 0.907E-01
DAV: 27 -0.244964191337E+02 -0.26023E-01 -0.17183E-01 171 0.129E-01 0.342E+00
DAV: 28 -0.244727219455E+02 0.23697E-01 -0.16510E-01 171 0.130E-01 0.127E+00
DAV: 29 -0.244750224993E+02 -0.23006E-02 -0.21927E-02 144 0.108E-01 0.413E-01
DAV: 30 -0.244752592966E+02 -0.23680E-03 -0.17691E-03 144 0.453E-02 0.373E-01
DAV: 31 -0.244758923849E+02 -0.63309E-03 -0.34905E-03 180 0.371E-02 0.357E-01
DAV: 32 -0.244759981868E+02 -0.10580E-03 -0.13768E-03 153 0.342E-02 0.152E-01
DAV: 33 -0.244765570044E+02 -0.55882E-03 -0.22405E-04 171 0.225E-02 0.101E-01
DAV: 34 -0.244769597199E+02 -0.40272E-03 -0.29666E-04 135 0.186E-02 0.114E-01
DAV: 35 -0.244771351810E+02 -0.17546E-03 -0.13839E-04 144 0.130E-02 0.257E-02
DAV: 36 -0.244773165993E+02 -0.18142E-03 -0.14030E-04 126 0.104E-02 0.129E-01
DAV: 37 -0.244773455780E+02 -0.28979E-04 -0.27912E-04 99 0.957E-03 0.715E-02
DAV: 38 -0.244773727166E+02 -0.27139E-04 -0.65305E-05 99 0.969E-03 0.231E-02
DAV: 39 -0.244773878476E+02 -0.15131E-04 -0.53278E-06 81 0.417E-03 0.139E-02
DAV: 40 -0.244774002090E+02 -0.12361E-04 -0.41211E-06 90 0.272E-03 0.464E-03
DAV: 41 -0.244774073086E+02 -0.70996E-05 -0.11182E-06 81 0.209E-03
10 F= -.24477407E+02 E0= -.24305697E+02 d E =0.745995E+02
BRION: g(F)= 0.235E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.007 0.016
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.118257623378E+03 -0.93780E+02 -0.11597E+03 144 0.551E+01 0.599E+01
DAV: 2 -0.132475022559E+03 -0.14217E+02 -0.19673E+02 216 0.140E+01 0.498E+01
DAV: 3 -0.117610563195E+03 0.14864E+02 -0.14861E+02 171 0.221E+01 0.450E+01
DAV: 4 -0.121606040290E+03 -0.39955E+01 -0.16985E+02 189 0.144E+01 0.443E+01
DAV: 5 -0.117514260735E+03 0.40918E+01 -0.25459E+02 180 0.112E+01 0.307E+01
DAV: 6 -0.118902147439E+03 -0.13879E+01 -0.12144E+02 225 0.950E+00 0.258E+01
DAV: 7 -0.114687899769E+03 0.42142E+01 -0.37998E+01 180 0.795E+00 0.264E+01
DAV: 8 -0.106903476064E+03 0.77844E+01 -0.27092E+01 189 0.574E+00 0.186E+01
DAV: 9 -0.106157107542E+03 0.74637E+00 -0.30282E+01 198 0.364E+00 0.199E+01
DAV: 10 -0.107295985407E+03 -0.11389E+01 -0.26009E+01 198 0.330E+00 0.226E+01
DAV: 11 -0.104901907701E+03 0.23941E+01 -0.10503E+01 171 0.257E+00 0.176E+01
DAV: 12 -0.104303949459E+03 0.59796E+00 -0.80955E+00 180 0.142E+00 0.142E+01
DAV: 13 -0.104047917586E+03 0.25603E+00 -0.60529E+00 162 0.118E+00 0.133E+01
DAV: 14 -0.103666058652E+03 0.38186E+00 -0.27775E+00 153 0.876E-01 0.875E+00
DAV: 15 -0.103492349065E+03 0.17371E+00 -0.28396E-01 180 0.558E-01 0.561E+00
DAV: 16 -0.103500420950E+03 -0.80719E-02 -0.43168E-01 189 0.566E-01 0.574E+00
DAV: 17 -0.103658602784E+03 -0.15818E+00 -0.14488E+00 189 0.740E-01 0.962E+00
DAV: 18 -0.103759953787E+03 -0.10135E+00 -0.13508E+00 180 0.998E-01 0.107E+01
DAV: 19 -0.103613489259E+03 0.14646E+00 -0.28772E+00 162 0.949E-01 0.907E+00
DAV: 20 -0.103583843759E+03 0.29646E-01 -0.33951E+00 198 0.738E-01 0.110E+01
DAV: 21 -0.103406451530E+03 0.17739E+00 -0.92990E-01 189 0.542E-01 0.494E+00
DAV: 22 -0.103397721199E+03 0.87303E-02 -0.67007E-01 198 0.430E-01 0.424E+00
DAV: 23 -0.103402671119E+03 -0.49499E-02 -0.19803E-01 180 0.384E-01 0.349E+00
DAV: 24 -0.103384923188E+03 0.17748E-01 -0.40037E-01 171 0.310E-01 0.263E+00
DAV: 25 -0.103389632858E+03 -0.47097E-02 -0.48429E-02 162 0.252E-01 0.326E+00
DAV: 26 -0.103376582192E+03 0.13051E-01 -0.23801E-01 180 0.182E-01 0.212E+00
DAV: 27 -0.103373643350E+03 0.29388E-02 -0.26773E-02 144 0.147E-01 0.661E-01
DAV: 28 -0.103375871555E+03 -0.22282E-02 -0.94730E-03 171 0.989E-02 0.695E-01
DAV: 29 -0.103376161115E+03 -0.28956E-03 -0.74141E-03 180 0.704E-02 0.351E-01
DAV: 30 -0.103376668034E+03 -0.50692E-03 -0.34044E-03 144 0.467E-02 0.357E-01
DAV: 31 -0.103376761236E+03 -0.93201E-04 -0.15506E-03 153 0.365E-02 0.129E-01
DAV: 32 -0.103377230408E+03 -0.46917E-03 -0.64460E-04 144 0.257E-02 0.144E-01
DAV: 33 -0.103377495563E+03 -0.26516E-03 -0.47366E-04 153 0.180E-02 0.778E-02
DAV: 34 -0.103377689263E+03 -0.19370E-03 -0.54861E-05 126 0.137E-02 0.610E-02
DAV: 35 -0.103377784154E+03 -0.94891E-04 -0.10992E-04 117 0.799E-03 0.652E-02
DAV: 36 -0.103377841261E+03 -0.57107E-04 -0.33358E-05 117 0.908E-03 0.275E-02
DAV: 37 -0.103377871608E+03 -0.30347E-04 -0.94625E-06 81 0.521E-03 0.143E-02
DAV: 38 -0.103377896130E+03 -0.24521E-04 -0.13947E-05 81 0.441E-03 0.277E-02
DAV: 39 -0.103377907249E+03 -0.11120E-04 -0.10895E-05 72 0.383E-03 0.783E-03
DAV: 40 -0.103377912799E+03 -0.55493E-05 -0.11383E-06 72 0.248E-03
11 F= -.10337791E+03 E0= -.10321110E+03 d E =-.789005E+02
BRION: g(F)= 0.351E+02 g(S)= 0.000E+00 retain N= 3 mean eig=*****
eig: 850.533 0.007 0.015
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109181529204E+03 -0.58036E+01 -0.28667E+02 144 0.483E+01 0.179E+01
DAV: 2 -0.147201291887E+03 -0.38020E+02 -0.22976E+02 162 0.172E+01 0.359E+01
DAV: 3 -0.121136802807E+03 0.26064E+02 -0.93458E+01 153 0.999E+00 0.254E+01
DAV: 4 -0.113308765968E+03 0.78280E+01 -0.18033E+01 171 0.576E+00 0.210E+01
DAV: 5 -0.112858081621E+03 0.45068E+00 -0.27219E+01 189 0.273E+00 0.159E+01
DAV: 6 -0.111149628455E+03 0.17085E+01 -0.76163E+00 162 0.194E+00 0.157E+01
DAV: 7 -0.110194071952E+03 0.95556E+00 -0.86467E+00 189 0.152E+00 0.110E+01
DAV: 8 -0.109958837320E+03 0.23523E+00 -0.38202E+00 171 0.897E-01 0.102E+01
DAV: 9 -0.109674594075E+03 0.28424E+00 -0.21424E+00 180 0.621E-01 0.110E+01
DAV: 10 -0.109334061623E+03 0.34053E+00 -0.10358E+00 180 0.682E-01 0.928E+00
DAV: 11 -0.108854211957E+03 0.47985E+00 -0.30539E+00 189 0.107E+00 0.125E+01
DAV: 12 -0.108777037127E+03 0.77175E-01 -0.36534E-02 162 0.611E-01 0.114E+01
DAV: 13 -0.109349952983E+03 -0.57292E+00 -0.10799E+00 180 0.586E-01 0.168E+01
DAV: 14 -0.108653050846E+03 0.69690E+00 -0.44136E+00 162 0.782E-01 0.104E+01
DAV: 15 -0.108607349140E+03 0.45702E-01 -0.10997E+00 180 0.474E-01 0.543E+00
DAV: 16 -0.108908026372E+03 -0.30068E+00 -0.28745E+00 198 0.706E-01 0.126E+01
DAV: 17 -0.108875625913E+03 0.32400E-01 -0.38223E-01 189 0.643E-01 0.136E+01
DAV: 18 -0.108738915777E+03 0.13671E+00 -0.44557E-01 171 0.382E-01 0.124E+01
DAV: 19 -0.108465802016E+03 0.27311E+00 -0.95219E-01 180 0.307E-01 0.561E+00
DAV: 20 -0.108553011097E+03 -0.87209E-01 -0.11818E-01 162 0.297E-01 0.614E+00
DAV: 21 -0.108529749836E+03 0.23261E-01 -0.17635E-01 171 0.230E-01 0.548E+00
DAV: 22 -0.108532907789E+03 -0.31580E-02 -0.10674E-02 180 0.166E-01 0.550E+00
DAV: 23 -0.108508930891E+03 0.23977E-01 -0.19423E-02 171 0.974E-02 0.432E+00
DAV: 24 -0.108479163846E+03 0.29767E-01 -0.11409E-01 171 0.180E-01 0.158E+00
DAV: 25 -0.108496723509E+03 -0.17560E-01 -0.77175E-03 162 0.148E-01 0.161E+00
DAV: 26 -0.108494752845E+03 0.19707E-02 -0.10242E-02 180 0.708E-02 0.683E-01
DAV: 27 -0.108497106299E+03 -0.23535E-02 -0.46597E-03 171 0.743E-02 0.302E-01
DAV: 28 -0.108499145241E+03 -0.20389E-02 -0.32345E-03 162 0.618E-02 0.618E-01
DAV: 29 -0.108498366753E+03 0.77849E-03 -0.45185E-03 162 0.403E-02 0.291E-01
DAV: 30 -0.108498793255E+03 -0.42650E-03 -0.24673E-04 162 0.432E-02 0.154E-01
DAV: 31 -0.108498925593E+03 -0.13234E-03 -0.16357E-04 153 0.152E-02 0.202E-01
DAV: 32 -0.108498895668E+03 0.29925E-04 -0.92899E-05 117 0.124E-02 0.111E-01
DAV: 33 -0.108498987706E+03 -0.92038E-04 -0.10176E-04 108 0.971E-03 0.285E-02
DAV: 34 -0.108499090171E+03 -0.10247E-03 -0.15484E-05 117 0.115E-02 0.417E-02
DAV: 35 -0.108499113030E+03 -0.22858E-04 -0.84547E-06 99 0.586E-03 0.256E-02
DAV: 36 -0.108499132467E+03 -0.19438E-04 -0.15614E-05 99 0.502E-03 0.233E-02
DAV: 37 -0.108499139881E+03 -0.74139E-05 -0.24370E-06 99 0.449E-03
12 F= -.10849914E+03 E0= -.10833378E+03 d E =-.512123E+01
BRION: g(F)= 0.244E+02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.15
eig: 0.015 0.290
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.336323171791E+02 0.74867E+02 -0.20024E+03 153 0.112E+02 0.105E+02
DAV: 2 -0.801512132863E+02 -0.46519E+02 -0.27284E+02 171 0.314E+01 0.111E+02
DAV: 3 -0.522448778852E+02 0.27906E+02 -0.46800E+01 162 0.107E+01 0.912E+01
DAV: 4 -0.106249685174E+03 -0.54005E+02 -0.30466E+02 171 0.191E+01 0.636E+01
DAV: 5 -0.973337055573E+02 0.89160E+01 -0.31162E+02 162 0.196E+01 0.570E+01
DAV: 6 -0.583480611167E+02 0.38986E+02 -0.67567E+01 162 0.122E+01 0.468E+01
DAV: 7 -0.490744661173E+02 0.92736E+01 -0.37568E+01 189 0.784E+00 0.279E+01
DAV: 8 -0.433350298176E+02 0.57394E+01 -0.21088E+01 171 0.373E+00 0.218E+01
DAV: 9 -0.429003490205E+02 0.43468E+00 -0.12306E+01 162 0.188E+00 0.223E+01
DAV: 10 -0.407150133246E+02 0.21853E+01 -0.20243E+00 198 0.147E+00 0.200E+01
DAV: 11 -0.394904386702E+02 0.12246E+01 -0.55248E+00 198 0.136E+00 0.192E+01
DAV: 12 -0.380712851196E+02 0.14192E+01 -0.38415E+00 171 0.155E+00 0.183E+01
DAV: 13 -0.402629209263E+02 -0.21916E+01 -0.22273E+01 171 0.168E+00 0.236E+01
DAV: 14 -0.384979211006E+02 0.17650E+01 -0.73513E+00 171 0.160E+00 0.202E+01
DAV: 15 -0.374751762129E+02 0.10227E+01 -0.10890E+00 171 0.923E-01 0.160E+01
DAV: 16 -0.374100489920E+02 0.65127E-01 -0.64487E-01 162 0.630E-01 0.154E+01
DAV: 17 -0.373372432933E+02 0.72806E-01 -0.10163E-01 162 0.374E-01 0.158E+01
DAV: 18 -0.368794288372E+02 0.45781E+00 -0.23842E+00 180 0.683E-01 0.108E+01
DAV: 19 -0.367001271210E+02 0.17930E+00 -0.24985E+00 171 0.921E-01 0.116E+01
DAV: 20 -0.365654627274E+02 0.13466E+00 -0.16436E+00 162 0.939E-01 0.105E+01
DAV: 21 -0.364075426065E+02 0.15792E+00 -0.61313E-01 189 0.548E-01 0.709E+00
DAV: 22 -0.364111183256E+02 -0.35757E-02 -0.27672E-01 180 0.360E-01 0.717E+00
DAV: 23 -0.366382291309E+02 -0.22711E+00 -0.99239E-01 171 0.385E-01 0.939E+00
DAV: 24 -0.367692391552E+02 -0.13101E+00 -0.15228E+00 171 0.509E-01 0.104E+01
DAV: 25 -0.365941678967E+02 0.17507E+00 -0.10114E-01 180 0.455E-01 0.776E+00
DAV: 26 -0.365207570395E+02 0.73411E-01 -0.87836E-01 189 0.303E-01 0.618E+00
DAV: 27 -0.364443665994E+02 0.76390E-01 -0.62067E-02 153 0.256E-01 0.520E+00
DAV: 28 -0.363251032278E+02 0.11926E+00 -0.76285E-02 180 0.141E-01 0.324E+00
DAV: 29 -0.363123628529E+02 0.12740E-01 -0.53485E-02 189 0.119E-01 0.184E+00
DAV: 30 -0.363228303305E+02 -0.10467E-01 -0.11149E-01 180 0.123E-01 0.193E+00
DAV: 31 -0.363337030335E+02 -0.10873E-01 -0.70017E-02 180 0.171E-01 0.149E+00
DAV: 32 -0.363229254967E+02 0.10778E-01 -0.27142E-02 162 0.119E-01 0.107E+00
DAV: 33 -0.363345590734E+02 -0.11634E-01 -0.53728E-02 180 0.111E-01 0.209E+00
DAV: 34 -0.363307923125E+02 0.37668E-02 -0.86708E-03 153 0.916E-02 0.166E+00
DAV: 35 -0.363291616281E+02 0.16307E-02 -0.43925E-02 162 0.762E-02 0.143E+00
DAV: 36 -0.363254661926E+02 0.36954E-02 -0.19638E-02 162 0.882E-02 0.456E-01
DAV: 37 -0.363278231606E+02 -0.23570E-02 -0.20054E-03 171 0.566E-02 0.457E-01
DAV: 38 -0.363285042953E+02 -0.68113E-03 -0.70517E-03 171 0.398E-02 0.453E-01
DAV: 39 -0.363289969517E+02 -0.49266E-03 -0.29134E-03 162 0.527E-02 0.352E-01
DAV: 40 -0.363290246016E+02 -0.27650E-04 -0.82910E-04 153 0.317E-02 0.341E-01
DAV: 41 -0.363288886891E+02 0.13591E-03 -0.64995E-04 153 0.222E-02 0.130E-01
DAV: 42 -0.363291471375E+02 -0.25845E-03 -0.14303E-04 153 0.150E-02 0.558E-02
DAV: 43 -0.363292847870E+02 -0.13765E-03 -0.12932E-04 126 0.113E-02 0.704E-02
DAV: 44 -0.363293097216E+02 -0.24935E-04 -0.81498E-05 108 0.900E-03 0.328E-02
DAV: 45 -0.363293426020E+02 -0.32880E-04 -0.41264E-06 108 0.553E-03 0.306E-02
DAV: 46 -0.363293556117E+02 -0.13010E-04 -0.24190E-05 99 0.323E-03 0.239E-02
DAV: 47 -0.363293604638E+02 -0.48521E-05 -0.79905E-06 99 0.374E-03
13 F= -.36329360E+02 E0= -.36181599E+02 d E =0.721698E+02
BRION: g(F)= 0.304E+05 g(S)= 0.000E+00 retain N= 3 mean eig= 0.11
eig: 0.290 0.015 0.013
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.120434773946E+03 -0.84105E+02 -0.13388E+03 144 0.553E+01 0.103E+02
DAV: 2 -0.126136378112E+03 -0.57016E+01 -0.98630E+01 216 0.110E+01 0.768E+01
DAV: 3 -0.196467607505E+03 -0.70331E+02 -0.48365E+02 189 0.253E+01 0.554E+01
DAV: 4 -0.183401824041E+03 0.13066E+02 -0.22219E+02 207 0.218E+01 0.488E+01
DAV: 5 -0.151418326827E+03 0.31983E+02 -0.10905E+02 162 0.153E+01 0.344E+01
DAV: 6 -0.133111952899E+03 0.18306E+02 -0.74276E+01 171 0.836E+00 0.199E+01
DAV: 7 -0.128489923715E+03 0.46220E+01 -0.29948E+01 171 0.486E+00 0.231E+01
DAV: 8 -0.126967063551E+03 0.15229E+01 -0.62270E+01 189 0.329E+00 0.196E+01
DAV: 9 -0.125287421625E+03 0.16796E+01 -0.26139E+00 171 0.150E+00 0.175E+01
DAV: 10 -0.124282731111E+03 0.10047E+01 -0.30193E+00 180 0.888E-01 0.180E+01
DAV: 11 -0.122748786060E+03 0.15339E+01 -0.88651E+00 189 0.140E+00 0.157E+01
DAV: 12 -0.121824316105E+03 0.92447E+00 -0.14756E+01 171 0.133E+00 0.165E+01
DAV: 13 -0.120750593181E+03 0.10737E+01 -0.10212E+00 171 0.864E-01 0.131E+01
DAV: 14 -0.119712400886E+03 0.10382E+01 -0.10908E+01 153 0.244E+00 0.201E+01
DAV: 15 -0.118982251464E+03 0.73015E+00 -0.40981E-01 162 0.111E+00 0.171E+01
DAV: 16 -0.118544158549E+03 0.43809E+00 -0.18917E-01 180 0.391E-01 0.169E+01
DAV: 17 -0.118072768016E+03 0.47139E+00 -0.38522E-01 162 0.837E-01 0.151E+01
DAV: 18 -0.118525073201E+03 -0.45231E+00 -0.66120E-01 162 0.706E-01 0.190E+01
DAV: 19 -0.117758648843E+03 0.76642E+00 -0.49592E+00 162 0.116E+00 0.130E+01
DAV: 20 -0.118253842305E+03 -0.49519E+00 -0.49775E+00 189 0.125E+00 0.129E+01
DAV: 21 -0.118053489458E+03 0.20035E+00 -0.14108E-01 162 0.635E-01 0.110E+01
DAV: 22 -0.117947509178E+03 0.10598E+00 -0.33540E+00 162 0.102E+00 0.170E+01
DAV: 23 -0.117234553015E+03 0.71296E+00 -0.44937E+00 162 0.983E-01 0.898E+00
DAV: 24 -0.117078179850E+03 0.15637E+00 -0.66253E-01 171 0.528E-01 0.501E+00
DAV: 25 -0.117336051122E+03 -0.25787E+00 -0.12807E+00 171 0.441E-01 0.116E+01
DAV: 26 -0.117068297454E+03 0.26775E+00 -0.66733E-01 171 0.405E-01 0.551E+00
DAV: 27 -0.117239177271E+03 -0.17088E+00 -0.75823E-01 180 0.326E-01 0.866E+00
DAV: 28 -0.117115554635E+03 0.12362E+00 -0.59505E-01 162 0.329E-01 0.669E+00
DAV: 29 -0.117057029314E+03 0.58525E-01 -0.12077E-01 171 0.279E-01 0.380E+00
DAV: 30 -0.117060487305E+03 -0.34580E-02 -0.12678E-01 180 0.220E-01 0.203E+00
DAV: 31 -0.117068816046E+03 -0.83287E-02 -0.24004E-02 144 0.174E-01 0.122E+00
DAV: 32 -0.117074273328E+03 -0.54573E-02 -0.79886E-02 171 0.116E-01 0.121E+00
DAV: 33 -0.117075007446E+03 -0.73412E-03 -0.31291E-02 144 0.108E-01 0.107E+00
DAV: 34 -0.117074392446E+03 0.61500E-03 -0.15460E-02 144 0.858E-02 0.459E-01
DAV: 35 -0.117078603686E+03 -0.42112E-02 -0.62249E-03 162 0.799E-02 0.105E+00
DAV: 36 -0.117077313109E+03 0.12906E-02 -0.68993E-03 153 0.736E-02 0.804E-01
DAV: 37 -0.117077897885E+03 -0.58478E-03 -0.11172E-03 153 0.499E-02 0.749E-01
DAV: 38 -0.117077437761E+03 0.46012E-03 -0.35864E-03 153 0.287E-02 0.443E-01
DAV: 39 -0.117078146569E+03 -0.70881E-03 -0.12755E-03 153 0.325E-02 0.449E-01
DAV: 40 -0.117078166000E+03 -0.19431E-04 -0.12693E-03 153 0.312E-02 0.308E-01
DAV: 41 -0.117078430328E+03 -0.26433E-03 -0.14672E-03 162 0.253E-02 0.152E-01
DAV: 42 -0.117078732764E+03 -0.30244E-03 -0.70285E-05 144 0.259E-02 0.140E-01
DAV: 43 -0.117078753214E+03 -0.20450E-04 -0.20223E-04 117 0.100E-02 0.236E-02
DAV: 44 -0.117078835612E+03 -0.82397E-04 -0.41450E-05 108 0.943E-03 0.438E-02
DAV: 45 -0.117078855571E+03 -0.19959E-04 -0.81479E-06 99 0.522E-03 0.456E-02
DAV: 46 -0.117078865128E+03 -0.95568E-05 -0.23590E-05 81 0.362E-03
14 F= -.11707887E+03 E0= -.11691301E+03 d E =-.807495E+02
BRION: g(F)= 0.302E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.01
eig: 0.013
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.143820024678E+02 0.13146E+03 -0.33054E+03 189 0.137E+02 0.148E+02
DAV: 2 -0.129662810513E+02 -0.27348E+02 -0.29180E+02 153 0.395E+01 0.770E+01
DAV: 3 -0.929745376961E+02 -0.80008E+02 -0.60708E+02 180 0.345E+01 0.743E+01
DAV: 4 -0.111335156892E+02 0.81841E+02 -0.13641E+02 180 0.224E+01 0.307E+01
DAV: 5 -0.103316633875E+01 0.10100E+02 -0.99872E+01 171 0.826E+00 0.237E+01
DAV: 6 0.496214803528E+01 0.59953E+01 -0.10114E+01 189 0.371E+00 0.170E+01
DAV: 7 0.565741292566E+01 0.69526E+00 -0.38041E+01 171 0.311E+00 0.202E+01
DAV: 8 0.859103935525E+01 0.29336E+01 -0.13593E+01 189 0.243E+00 0.152E+01
DAV: 9 0.111036563931E+02 0.25126E+01 -0.10946E+01 171 0.215E+00 0.112E+01
DAV: 10 0.866925617940E+01 -0.24344E+01 -0.14016E+01 171 0.194E+00 0.200E+01
DAV: 11 0.114841188020E+02 0.28149E+01 -0.96145E+00 189 0.186E+00 0.108E+01
DAV: 12 0.119034747764E+02 0.41936E+00 -0.77132E-01 171 0.965E-01 0.892E+00
DAV: 13 0.119534760263E+02 0.50001E-01 -0.23658E+00 180 0.552E-01 0.831E+00
DAV: 14 0.120024646779E+02 0.48989E-01 -0.15795E+00 180 0.493E-01 0.656E+00
DAV: 15 0.120499983490E+02 0.47534E-01 -0.65229E-01 180 0.376E-01 0.511E+00
DAV: 16 0.119445319750E+02 -0.10547E+00 -0.11379E+00 198 0.581E-01 0.743E+00
DAV: 17 0.120168048046E+02 0.72273E-01 -0.10633E+00 207 0.552E-01 0.498E+00
DAV: 18 0.120432507020E+02 0.26446E-01 -0.72115E-01 189 0.523E-01 0.434E+00
DAV: 19 0.119123548014E+02 -0.13090E+00 -0.21537E+00 180 0.435E-01 0.922E+00
DAV: 20 0.119766539245E+02 0.64299E-01 -0.28805E+00 189 0.570E-01 0.620E+00
DAV: 21 0.120651338534E+02 0.88480E-01 -0.73359E-02 162 0.343E-01 0.423E+00
DAV: 22 0.120751941310E+02 0.10060E-01 -0.85341E-02 198 0.275E-01 0.374E+00
DAV: 23 0.120895042855E+02 0.14310E-01 -0.15205E-01 180 0.251E-01 0.293E+00
DAV: 24 0.120660252455E+02 -0.23479E-01 -0.41571E-01 189 0.259E-01 0.351E+00
DAV: 25 0.120821389645E+02 0.16114E-01 -0.17149E-01 171 0.229E-01 0.182E+00
DAV: 26 0.120789037471E+02 -0.32352E-02 -0.37121E-02 162 0.162E-01 0.142E+00
DAV: 27 0.120779771313E+02 -0.92662E-03 -0.99754E-03 171 0.107E-01 0.909E-01
DAV: 28 0.120730097757E+02 -0.49674E-02 -0.22817E-02 153 0.105E-01 0.103E+00
DAV: 29 0.120720818523E+02 -0.92792E-03 -0.10045E-02 171 0.790E-02 0.409E-01
DAV: 30 0.120703567997E+02 -0.17251E-02 -0.24151E-03 162 0.585E-02 0.320E-01
DAV: 31 0.120693776461E+02 -0.97915E-03 -0.32736E-04 153 0.473E-02 0.180E-01
DAV: 32 0.120681472567E+02 -0.12304E-02 -0.14329E-03 162 0.278E-02 0.304E-01
DAV: 33 0.120681065078E+02 -0.40749E-04 -0.51309E-04 153 0.313E-02 0.894E-02
DAV: 34 0.120678775350E+02 -0.22897E-03 -0.20190E-04 144 0.157E-02 0.104E-01
DAV: 35 0.120677839232E+02 -0.93612E-04 -0.88334E-05 126 0.141E-02 0.690E-02
DAV: 36 0.120677354434E+02 -0.48480E-04 -0.39199E-05 108 0.740E-03 0.225E-02
DAV: 37 0.120676969814E+02 -0.38462E-04 -0.14087E-05 117 0.554E-03 0.270E-02
DAV: 38 0.120676821086E+02 -0.14873E-04 -0.25885E-05 99 0.362E-03 0.368E-02
DAV: 39 0.120676768307E+02 -0.52779E-05 -0.40015E-06 99 0.441E-03
15 F= 0.12067677E+02 E0= 0.12250125E+02 d E =0.129147E+03
BRION: g(F)= 0.402E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.013 0.017
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.137336590257E+03 -0.14940E+03 -0.24218E+03 153 0.969E+01 0.822E+01
DAV: 2 -0.158275049113E+03 -0.20938E+02 -0.18632E+02 198 0.207E+01 0.648E+01
DAV: 3 -0.131279242624E+03 0.26996E+02 -0.23668E+02 189 0.217E+01 0.498E+01
DAV: 4 -0.155545276342E+03 -0.24266E+02 -0.25035E+02 189 0.152E+01 0.425E+01
DAV: 5 -0.136027142882E+03 0.19518E+02 -0.72722E+01 171 0.148E+01 0.248E+01
DAV: 6 -0.133646297325E+03 0.23808E+01 -0.49676E+01 162 0.900E+00 0.234E+01
DAV: 7 -0.126030084796E+03 0.76162E+01 -0.17405E+01 180 0.664E+00 0.185E+01
DAV: 8 -0.127747516523E+03 -0.17174E+01 -0.80811E+01 162 0.401E+00 0.198E+01
DAV: 9 -0.123293388312E+03 0.44541E+01 -0.89671E+00 171 0.321E+00 0.176E+01
DAV: 10 -0.123129451027E+03 0.16394E+00 -0.17821E+01 162 0.202E+00 0.137E+01
DAV: 11 -0.122477987102E+03 0.65146E+00 -0.52421E+00 171 0.137E+00 0.151E+01
DAV: 12 -0.122170703652E+03 0.30728E+00 -0.53352E+00 171 0.105E+00 0.140E+01
DAV: 13 -0.121960153527E+03 0.21055E+00 -0.39398E+00 171 0.107E+00 0.142E+01
DAV: 14 -0.121776784810E+03 0.18337E+00 -0.65472E+00 153 0.927E-01 0.120E+01
DAV: 15 -0.121799493282E+03 -0.22708E-01 -0.19229E+00 171 0.755E-01 0.121E+01
DAV: 16 -0.121621710205E+03 0.17778E+00 -0.12029E+00 180 0.623E-01 0.844E+00
DAV: 17 -0.121481230925E+03 0.14048E+00 -0.65634E-01 189 0.562E-01 0.639E+00
DAV: 18 -0.121452280356E+03 0.28951E-01 -0.15546E+00 162 0.447E-01 0.613E+00
DAV: 19 -0.121486556656E+03 -0.34276E-01 -0.20056E-01 207 0.410E-01 0.728E+00
DAV: 20 -0.121433372805E+03 0.53184E-01 -0.14859E+00 189 0.372E-01 0.680E+00
DAV: 21 -0.121410860837E+03 0.22512E-01 -0.98628E-01 180 0.329E-01 0.401E+00
DAV: 22 -0.121449463243E+03 -0.38602E-01 -0.63483E-02 189 0.264E-01 0.547E+00
DAV: 23 -0.121399168251E+03 0.50295E-01 -0.17821E-02 171 0.154E-01 0.395E+00
DAV: 24 -0.121375133803E+03 0.24034E-01 -0.93928E-02 162 0.228E-01 0.252E+00
DAV: 25 -0.121374638766E+03 0.49504E-03 -0.63555E-02 189 0.206E-01 0.234E+00
DAV: 26 -0.121381571988E+03 -0.69332E-02 -0.16006E-01 180 0.193E-01 0.272E+00
DAV: 27 -0.121370244292E+03 0.11328E-01 -0.49215E-02 162 0.142E-01 0.160E+00
DAV: 28 -0.121367388974E+03 0.28553E-02 -0.18735E-02 198 0.988E-02 0.346E-01
DAV: 29 -0.121371945738E+03 -0.45568E-02 -0.29006E-03 162 0.955E-02 0.712E-01
DAV: 30 -0.121371160973E+03 0.78477E-03 -0.35901E-03 180 0.660E-02 0.312E-01
DAV: 31 -0.121372893931E+03 -0.17330E-02 -0.39391E-03 180 0.502E-02 0.820E-01
DAV: 32 -0.121372240129E+03 0.65380E-03 -0.79490E-03 171 0.495E-02 0.439E-01
DAV: 33 -0.121372407630E+03 -0.16750E-03 -0.23314E-03 162 0.457E-02 0.173E-01
DAV: 34 -0.121372597778E+03 -0.19015E-03 -0.39045E-04 162 0.242E-02 0.124E-01
DAV: 35 -0.121372766850E+03 -0.16907E-03 -0.55336E-04 144 0.158E-02 0.153E-01
DAV: 36 -0.121372827203E+03 -0.60353E-04 -0.21414E-04 153 0.168E-02 0.350E-02
DAV: 37 -0.121372937634E+03 -0.11043E-03 -0.27826E-05 126 0.103E-02 0.331E-02
DAV: 38 -0.121372988001E+03 -0.50367E-04 -0.27671E-05 99 0.547E-03 0.371E-02
DAV: 39 -0.121373014678E+03 -0.26677E-04 -0.16680E-05 99 0.558E-03 0.292E-02
DAV: 40 -0.121373028074E+03 -0.13396E-04 -0.34405E-06 90 0.439E-03 0.178E-02
DAV: 41 -0.121373035665E+03 -0.75906E-05 -0.98898E-06 90 0.304E-03
16 F= -.12137304E+03 E0= -.12120451E+03 d E =-.133441E+03
BRION: g(F)= 0.433E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.02
eig: 0.017
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207243934513E+02 0.10065E+03 -0.25744E+03 153 0.143E+02 0.164E+02
DAV: 2 -0.821456776089E+02 -0.61421E+02 -0.57121E+02 207 0.390E+01 0.159E+02
DAV: 3 -0.356982290887E+02 0.46447E+02 -0.72574E+01 180 0.165E+01 0.106E+02
DAV: 4 -0.143296509930E+03 -0.10760E+03 -0.67783E+02 189 0.294E+01 0.722E+01
DAV: 5 -0.471132990678E+02 0.96183E+02 -0.17499E+02 171 0.198E+01 0.475E+01
DAV: 6 -0.321115158458E+02 0.15002E+02 -0.26354E+01 162 0.811E+00 0.337E+01
DAV: 7 -0.302250279005E+02 0.18865E+01 -0.53479E+01 180 0.380E+00 0.266E+01
DAV: 8 -0.280638238465E+02 0.21612E+01 -0.14141E+01 180 0.164E+00 0.251E+01
DAV: 9 -0.254055837646E+02 0.26582E+01 -0.26088E+01 162 0.204E+00 0.223E+01
DAV: 10 -0.246566927304E+02 0.74889E+00 -0.16374E+01 189 0.266E+00 0.169E+01
DAV: 11 -0.239591695034E+02 0.69752E+00 -0.25744E+01 162 0.198E+00 0.183E+01
DAV: 12 -0.231246878296E+02 0.83448E+00 -0.57714E+00 144 0.124E+00 0.930E+00
DAV: 13 -0.229798606447E+02 0.14483E+00 -0.88734E-01 180 0.703E-01 0.915E+00
DAV: 14 -0.228550367384E+02 0.12482E+00 -0.30149E+00 180 0.649E-01 0.115E+01
DAV: 15 -0.226817475437E+02 0.17329E+00 -0.27753E+00 189 0.822E-01 0.112E+01
DAV: 16 -0.244704045765E+02 -0.17887E+01 -0.24753E+00 171 0.120E+00 0.200E+01
DAV: 17 -0.235958395668E+02 0.87457E+00 -0.14087E+01 189 0.121E+00 0.141E+01
DAV: 18 -0.234113657345E+02 0.18447E+00 -0.82047E-01 162 0.789E-01 0.164E+01
DAV: 19 -0.226915096003E+02 0.71986E+00 -0.87692E-01 171 0.524E-01 0.111E+01
DAV: 20 -0.226504770976E+02 0.41033E-01 -0.19902E-02 171 0.248E-01 0.108E+01
DAV: 21 -0.226642270134E+02 -0.13750E-01 -0.23678E-03 198 0.704E-02 0.108E+01
DAV: 22 -0.222820017670E+02 0.38223E+00 -0.17331E-01 171 0.257E-01 0.770E+00
DAV: 23 -0.225969701904E+02 -0.31497E+00 -0.29052E+00 180 0.574E-01 0.107E+01
DAV: 24 -0.223494056504E+02 0.24756E+00 -0.43356E-01 153 0.446E-01 0.814E+00
DAV: 25 -0.222330066319E+02 0.11640E+00 -0.42158E-01 180 0.309E-01 0.732E+00
DAV: 26 -0.220861509132E+02 0.14686E+00 -0.36854E-01 189 0.303E-01 0.272E+00
DAV: 27 -0.221300718327E+02 -0.43921E-01 -0.14466E-01 153 0.241E-01 0.364E+00
DAV: 28 -0.221355307197E+02 -0.54589E-02 -0.59830E-02 180 0.147E-01 0.413E+00
DAV: 29 -0.221116659887E+02 0.23865E-01 -0.41565E-02 162 0.131E-01 0.323E+00
DAV: 30 -0.220967483621E+02 0.14918E-01 -0.24204E-02 189 0.111E-01 0.212E+00
DAV: 31 -0.221124084872E+02 -0.15660E-01 -0.12567E-01 180 0.155E-01 0.253E+00
DAV: 32 -0.221104919161E+02 0.19166E-02 -0.21043E-01 189 0.154E-01 0.179E+00
DAV: 33 -0.221044940462E+02 0.59979E-02 -0.33903E-02 162 0.121E-01 0.907E-01
DAV: 34 -0.221048277284E+02 -0.33368E-03 -0.12041E-02 153 0.712E-02 0.573E-01
DAV: 35 -0.221072529335E+02 -0.24252E-02 -0.86141E-03 171 0.601E-02 0.979E-01
DAV: 36 -0.221072394568E+02 0.13477E-04 -0.38111E-02 180 0.601E-02 0.774E-01
DAV: 37 -0.221062775665E+02 0.96189E-03 -0.74461E-03 162 0.619E-02 0.330E-01
DAV: 38 -0.221069025342E+02 -0.62497E-03 -0.14606E-03 162 0.370E-02 0.198E-01
DAV: 39 -0.221072371813E+02 -0.33465E-03 -0.13555E-03 162 0.259E-02 0.239E-01
DAV: 40 -0.221073036075E+02 -0.66426E-04 -0.63479E-04 162 0.175E-02 0.125E-01
DAV: 41 -0.221074109707E+02 -0.10736E-03 -0.18606E-04 153 0.136E-02 0.620E-02
DAV: 42 -0.221075036016E+02 -0.92631E-04 -0.17677E-04 126 0.958E-03 0.487E-02
DAV: 43 -0.221075335295E+02 -0.29928E-04 -0.12341E-04 99 0.641E-03 0.610E-02
DAV: 44 -0.221075479047E+02 -0.14375E-04 -0.26665E-05 99 0.422E-03 0.176E-02
DAV: 45 -0.221075637525E+02 -0.15848E-04 -0.11246E-05 90 0.363E-03 0.228E-02
DAV: 46 -0.221075674884E+02 -0.37359E-05 -0.28544E-06 99 0.321E-03
17 F= -.22107567E+02 E0= -.21938541E+02 d E =0.992655E+02
BRION: g(F)= 0.496E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.017 0.011
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.132964740521E+03 -0.11086E+03 -0.14777E+03 162 0.586E+01 0.156E+02
DAV: 2 -0.137713999959E+03 -0.47493E+01 -0.95037E+01 198 0.120E+01 0.108E+02
DAV: 3 -0.298760690320E+03 -0.16105E+03 -0.11633E+03 198 0.295E+01 0.644E+01
DAV: 4 -0.204938775495E+03 0.93822E+02 -0.77230E+01 162 0.163E+01 0.364E+01
DAV: 5 -0.179724086725E+03 0.25215E+02 -0.64902E+01 180 0.900E+00 0.305E+01
DAV: 6 -0.171052358402E+03 0.86717E+01 -0.12356E+02 189 0.491E+00 0.306E+01
DAV: 7 -0.144351325558E+03 0.26701E+02 -0.18273E+01 171 0.508E+00 0.253E+01
DAV: 8 -0.138296105049E+03 0.60552E+01 -0.48741E+01 189 0.355E+00 0.198E+01
DAV: 9 -0.135718235091E+03 0.25779E+01 -0.23078E+01 180 0.159E+00 0.168E+01
DAV: 10 -0.134698820639E+03 0.10194E+01 -0.19278E+01 180 0.145E+00 0.197E+01
DAV: 11 -0.134121505926E+03 0.57731E+00 -0.13006E+00 198 0.826E-01 0.157E+01
DAV: 12 -0.133319090731E+03 0.80242E+00 -0.15032E+00 180 0.672E-01 0.123E+01
DAV: 13 -0.133097307949E+03 0.22178E+00 -0.38205E+00 180 0.752E-01 0.185E+01
DAV: 14 -0.132729716824E+03 0.36759E+00 -0.32993E+00 171 0.739E-01 0.198E+01
DAV: 15 -0.130853746714E+03 0.18760E+01 -0.37106E+00 162 0.990E-01 0.182E+01
DAV: 16 -0.131140814949E+03 -0.28707E+00 -0.85543E+00 189 0.115E+00 0.219E+01
DAV: 17 -0.130836638843E+03 0.30418E+00 -0.74539E+00 189 0.192E+00 0.128E+01
DAV: 18 -0.130935900078E+03 -0.99261E-01 -0.85875E-01 189 0.782E-01 0.105E+01
DAV: 19 -0.131699284948E+03 -0.76338E+00 -0.26145E+00 153 0.901E-01 0.110E+01
DAV: 20 -0.131575259529E+03 0.12403E+00 -0.13313E-01 180 0.446E-01 0.101E+01
DAV: 21 -0.131529276599E+03 0.45983E-01 -0.16554E+00 171 0.619E-01 0.135E+01
DAV: 22 -0.131448620740E+03 0.80656E-01 -0.67229E-01 198 0.620E-01 0.106E+01
DAV: 23 -0.130848007674E+03 0.60061E+00 -0.34844E-01 162 0.611E-01 0.982E+00
DAV: 24 -0.130660277563E+03 0.18773E+00 -0.60501E-02 171 0.337E-01 0.896E+00
DAV: 25 -0.129945389264E+03 0.71489E+00 -0.21024E-01 171 0.469E-01 0.883E+00
DAV: 26 -0.129599622270E+03 0.34577E+00 -0.36490E-01 189 0.485E-01 0.716E+00
DAV: 27 -0.129614107335E+03 -0.14485E-01 -0.64179E-03 162 0.232E-01 0.713E+00
DAV: 28 -0.129623561989E+03 -0.94547E-02 -0.81856E-04 216 0.549E-02 0.706E+00
DAV: 29 -0.129609140111E+03 0.14422E-01 -0.23341E-03 162 0.293E-02 0.697E+00
DAV: 30 -0.129631177402E+03 -0.22037E-01 -0.25560E-03 162 0.345E-02 0.701E+00
DAV: 31 -0.129639845224E+03 -0.86678E-02 -0.71927E-02 171 0.155E-01 0.798E+00
DAV: 32 -0.129799734175E+03 -0.15989E+00 -0.64323E-02 171 0.158E-01 0.871E+00
DAV: 33 -0.129870321133E+03 -0.70587E-01 -0.52722E-03 171 0.126E-01 0.864E+00
DAV: 34 -0.129801229860E+03 0.69091E-01 -0.31304E-03 171 0.953E-02 0.883E+00
DAV: 35 -0.129528660299E+03 0.27257E+00 -0.88308E-03 162 0.233E-01 0.896E+00
DAV: 36 -0.129549297749E+03 -0.20637E-01 -0.17881E-03 162 0.853E-02 0.889E+00
DAV: 37 -0.129564366386E+03 -0.15069E-01 -0.13819E-03 171 0.242E-02 0.898E+00
DAV: 38 -0.129508050288E+03 0.56316E-01 -0.28690E-02 171 0.117E-01 0.847E+00
DAV: 39 -0.129573060415E+03 -0.65010E-01 -0.21308E-01 180 0.264E-01 0.627E+00
DAV: 40 -0.130225564261E+03 -0.65250E+00 -0.10468E-01 153 0.372E-01 0.746E+00
DAV: 41 -0.130550656419E+03 -0.32509E+00 -0.31323E-02 180 0.236E-01 0.740E+00
DAV: 42 -0.130210992702E+03 0.33966E+00 -0.38685E-02 162 0.175E-01 0.710E+00
DAV: 43 -0.129969891194E+03 0.24110E+00 -0.13440E-02 171 0.142E-01 0.749E+00
DAV: 44 -0.129574045809E+03 0.39585E+00 -0.26753E-02 162 0.196E-01 0.697E+00
DAV: 45 -0.129650366128E+03 -0.76320E-01 -0.25669E-03 162 0.107E-01 0.691E+00
DAV: 46 -0.130180938269E+03 -0.53057E+00 -0.41725E-02 162 0.200E-01 0.723E+00
DAV: 47 -0.129149515542E+03 0.10314E+01 -0.41633E-01 162 0.428E-01 0.377E+00
DAV: 48 -0.129191913365E+03 -0.42398E-01 -0.69021E-02 180 0.284E-01 0.389E+00
DAV: 49 -0.130933190564E+03 -0.17413E+01 -0.27970E+00 207 0.470E-01 0.136E+01
DAV: 50 -0.129417608755E+03 0.15156E+01 -0.12451E+00 180 0.603E-01 0.583E+00
DAV: 51 -0.129196784925E+03 0.22082E+00 -0.24481E-02 171 0.288E-01 0.453E+00
DAV: 52 -0.129150571676E+03 0.46213E-01 -0.40519E-01 189 0.180E-01 0.343E+00
DAV: 53 -0.129138709934E+03 0.11862E-01 -0.23627E-01 171 0.207E-01 0.115E+00
DAV: 54 -0.129147378817E+03 -0.86689E-02 -0.25068E-02 171 0.114E-01 0.106E+00
DAV: 55 -0.129256421500E+03 -0.10904E+00 -0.48499E-01 198 0.163E-01 0.712E+00
DAV: 56 -0.129216485004E+03 0.39936E-01 -0.28405E+00 198 0.282E-01 0.437E+00
DAV: 57 -0.129528464315E+03 -0.31198E+00 -0.74405E-02 171 0.252E-01 0.429E+00
DAV: 58 -0.129365930021E+03 0.16253E+00 -0.16627E-02 162 0.132E-01 0.439E+00
DAV: 59 -0.129375697868E+03 -0.97678E-02 -0.46549E-04 171 0.667E-02 0.434E+00
DAV: 60 -0.129186855848E+03 0.18884E+00 -0.78263E-03 162 0.788E-02 0.370E+00
DAV: 61 -0.129136470123E+03 0.50386E-01 -0.15636E-01 180 0.673E-02 0.464E-01
DAV: 62 -0.129150166362E+03 -0.13696E-01 -0.54578E-03 162 0.111E-01 0.913E-01
DAV: 63 -0.129148841408E+03 0.13250E-02 -0.14052E-02 171 0.589E-02 0.516E-01
DAV: 64 -0.129197631557E+03 -0.48790E-01 -0.11690E-01 198 0.851E-02 0.358E+00
DAV: 65 -0.129140787737E+03 0.56844E-01 -0.11730E-01 171 0.104E-01 0.237E-01
DAV: 66 -0.129165650592E+03 -0.24863E-01 -0.38593E-02 171 0.950E-02 0.236E+00
DAV: 67 -0.129144430653E+03 0.21220E-01 -0.42775E-02 162 0.573E-02 0.188E-01
DAV: 68 -0.129154479149E+03 -0.10048E-01 -0.11207E-02 162 0.649E-02 0.140E+00
DAV: 69 -0.129148583571E+03 0.58956E-02 -0.35646E-03 153 0.346E-02 0.740E-01
DAV: 70 -0.129148551347E+03 0.32225E-04 -0.19374E-03 162 0.216E-02 0.158E-01
DAV: 71 -0.129149774665E+03 -0.12233E-02 -0.23144E-04 144 0.276E-02 0.327E-01
DAV: 72 -0.129149505976E+03 0.26869E-03 -0.50642E-04 144 0.853E-03 0.343E-02
DAV: 73 -0.129150359557E+03 -0.85358E-03 -0.20759E-03 162 0.213E-02 0.542E-01
DAV: 74 -0.129149409800E+03 0.94976E-03 -0.53950E-03 153 0.303E-02 0.115E-01
DAV: 75 -0.129149721907E+03 -0.31211E-03 -0.38209E-04 144 0.242E-02 0.121E-01
DAV: 76 -0.129149774837E+03 -0.52931E-04 -0.69505E-05 126 0.855E-03 0.208E-01
DAV: 77 -0.129149647571E+03 0.12727E-03 -0.82140E-04 144 0.857E-03 0.982E-02
DAV: 78 -0.129149693792E+03 -0.46221E-04 -0.39024E-05 135 0.153E-02 0.297E-02
DAV: 79 -0.129149700947E+03 -0.71553E-05 -0.21502E-06 99 0.170E-03
18 F= -.12914970E+03 E0= -.12896838E+03 d E =-.107042E+03
BRION: g(F)= 0.564E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.01
eig: 0.011
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.585286006886E+04 0.59820E+04 -0.56665E+03 207 0.185E+02 0.290E+02
DAV: 2 0.577268274992E+04 -0.80177E+02 -0.91514E+02 144 0.692E+01 0.266E+02
DAV: 3 0.579120790397E+04 0.18525E+02 -0.46044E+02 189 0.306E+01 0.101E+02
DAV: 4 0.578039337249E+04 -0.10815E+02 -0.62208E+02 198 0.301E+01 0.193E+02
DAV: 5 0.582253777761E+04 0.42144E+02 -0.18785E+02 153 0.149E+01 0.346E+01
DAV: 6 0.582535335234E+04 0.28156E+01 -0.82767E+01 180 0.777E+00 0.901E+01
DAV: 7 0.582872961253E+04 0.33763E+01 -0.10646E+01 171 0.318E+00 0.807E+01
DAV: 8 0.582656445473E+04 -0.21652E+01 -0.32383E+01 207 0.341E+00 0.223E+01
DAV: 9 0.582478285259E+04 -0.17816E+01 -0.68898E+01 162 0.315E+00 0.481E+01
DAV: 10 0.582808151710E+04 0.32987E+01 -0.34198E+01 171 0.278E+00 0.222E+01
DAV: 11 0.582973409622E+04 0.16526E+01 -0.52112E+01 189 0.274E+00 0.353E+01
DAV: 12 0.583107522608E+04 0.13411E+01 -0.12015E+01 180 0.165E+00 0.297E+01
DAV: 13 0.583203138325E+04 0.95616E+00 -0.28716E+00 189 0.968E-01 0.261E+01
DAV: 14 0.583252452494E+04 0.49314E+00 -0.15968E+00 180 0.601E-01 0.266E+01
DAV: 15 0.583268029931E+04 0.15577E+00 -0.76835E-01 171 0.434E-01 0.242E+01
DAV: 16 0.583281349913E+04 0.13320E+00 -0.29227E-01 180 0.341E-01 0.243E+01
DAV: 17 0.583300235292E+04 0.18885E+00 -0.14668E+00 207 0.437E-01 0.227E+01
DAV: 18 0.583329217556E+04 0.28982E+00 -0.19894E+00 189 0.432E-01 0.218E+01
DAV: 19 0.583318842442E+04 -0.10375E+00 -0.17676E+00 180 0.361E-01 0.211E+01
DAV: 20 0.583338877030E+04 0.20035E+00 -0.68804E-01 180 0.367E-01 0.189E+01
DAV: 21 0.583348471822E+04 0.95948E-01 -0.72121E-01 189 0.281E-01 0.194E+01
DAV: 22 0.583354704366E+04 0.62325E-01 -0.14646E+00 180 0.347E-01 0.214E+01
DAV: 23 0.583287004464E+04 -0.67700E+00 -0.19370E+00 189 0.763E-01 0.148E+01
DAV: 24 0.583243722475E+04 -0.43282E+00 -0.55130E+00 189 0.884E-01 0.345E+01
DAV: 25 0.583376699514E+04 0.13298E+01 -0.13262E+00 171 0.657E-01 0.191E+01
DAV: 26 0.583365198963E+04 -0.11501E+00 -0.62797E-01 180 0.406E-01 0.114E+01
DAV: 27 0.583347769379E+04 -0.17430E+00 -0.12492E+00 180 0.342E-01 0.153E+01
DAV: 28 0.583361352968E+04 0.13584E+00 -0.38806E-01 180 0.309E-01 0.174E+01
DAV: 29 0.583391680871E+04 0.30328E+00 -0.26827E-01 180 0.294E-01 0.996E+00
DAV: 30 0.583390542468E+04 -0.11384E-01 -0.16268E-01 180 0.271E-01 0.564E+00
DAV: 31 0.583390600627E+04 0.58159E-03 -0.20769E-01 189 0.227E-01 0.524E+00
DAV: 32 0.583390152466E+04 -0.44816E-02 -0.21769E-02 144 0.166E-01 0.499E+00
DAV: 33 0.583392035817E+04 0.18834E-01 -0.37059E-01 216 0.184E-01 0.293E+00
DAV: 34 0.583388313777E+04 -0.37220E-01 -0.89881E-02 180 0.199E-01 0.467E+00
DAV: 35 0.583391009082E+04 0.26953E-01 -0.47077E-01 171 0.188E-01 0.280E+00
DAV: 36 0.583390448371E+04 -0.56071E-02 -0.39632E-02 180 0.177E-01 0.161E+00
DAV: 37 0.583389266082E+04 -0.11823E-01 -0.21944E-02 180 0.967E-02 0.315E+00
DAV: 38 0.583390549796E+04 0.12837E-01 -0.10257E-01 180 0.113E-01 0.176E+00
DAV: 39 0.583390437332E+04 -0.11246E-02 -0.66842E-03 171 0.109E-01 0.122E+00
DAV: 40 0.583390273250E+04 -0.16408E-02 -0.90534E-03 180 0.546E-02 0.532E-01
DAV: 41 0.583390183658E+04 -0.89592E-03 -0.72216E-03 162 0.540E-02 0.598E-01
DAV: 42 0.583390187800E+04 0.41415E-04 -0.15221E-03 153 0.433E-02 0.152E-01
DAV: 43 0.583390120536E+04 -0.67264E-03 -0.10201E-03 153 0.257E-02 0.432E-01
DAV: 44 0.583390105808E+04 -0.14728E-03 -0.38892E-04 153 0.231E-02 0.203E-01
DAV: 45 0.583390101680E+04 -0.41274E-04 -0.36794E-04 135 0.153E-02 0.577E-02
DAV: 46 0.583390092303E+04 -0.93775E-04 -0.22448E-05 135 0.130E-02 0.507E-02
DAV: 47 0.583390088594E+04 -0.37091E-04 -0.25041E-05 126 0.473E-03 0.426E-02
DAV: 48 0.583390085677E+04 -0.29173E-04 -0.20126E-05 117 0.558E-03 0.554E-02
DAV: 49 0.583390085602E+04 -0.74142E-06 -0.71764E-06 99 0.399E-03
19 F= 0.58339009E+04 E0= 0.58340769E+04 d E =0.596305E+04
BRION: g(F)= 0.171E+10 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.011 0.000
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.213803535099E+03 -0.56201E+04 -0.25227E+03 171 0.579E+01 0.846E+01
DAV: 2 0.217968071372E+03 0.41645E+01 -0.12703E+02 144 0.154E+01 0.673E+01
DAV: 3 0.206885283834E+03 -0.11083E+02 -0.70906E+01 171 0.101E+01 0.590E+01
DAV: 4 0.211127685109E+03 0.42424E+01 -0.23148E+02 162 0.105E+01 0.462E+01
DAV: 5 0.202761188088E+03 -0.83665E+01 -0.16508E+02 162 0.121E+01 0.779E+01
DAV: 6 0.217886383360E+03 0.15125E+02 -0.48724E+01 180 0.855E+00 0.326E+01
DAV: 7 0.222337330921E+03 0.44509E+01 -0.39125E+01 162 0.487E+00 0.258E+01
DAV: 8 0.223690277552E+03 0.13529E+01 -0.70531E+01 171 0.318E+00 0.254E+01
DAV: 9 0.224459214551E+03 0.76894E+00 -0.16185E+01 180 0.224E+00 0.283E+01
DAV: 10 0.226066279134E+03 0.16071E+01 -0.13942E+01 162 0.182E+00 0.221E+01
DAV: 11 0.226102101447E+03 0.35822E-01 -0.23645E+01 180 0.214E+00 0.284E+01
DAV: 12 0.226728660751E+03 0.62656E+00 -0.57159E+00 162 0.155E+00 0.229E+01
DAV: 13 0.227990985416E+03 0.12623E+01 -0.16086E-01 171 0.928E-01 0.120E+01
DAV: 14 0.228145781233E+03 0.15480E+00 -0.52499E-01 162 0.575E-01 0.589E+00
DAV: 15 0.228071143759E+03 -0.74637E-01 -0.14403E+00 180 0.599E-01 0.735E+00
DAV: 16 0.228119139795E+03 0.47996E-01 -0.10293E+00 180 0.499E-01 0.107E+01
DAV: 17 0.227809222235E+03 -0.30992E+00 -0.16923E+00 180 0.859E-01 0.115E+01
DAV: 18 0.227987421456E+03 0.17820E+00 -0.75495E-01 171 0.646E-01 0.101E+01
DAV: 19 0.228155990618E+03 0.16857E+00 -0.14439E+00 180 0.578E-01 0.186E+01
DAV: 20 0.228257994029E+03 0.10200E+00 -0.54258E-01 171 0.442E-01 0.811E+00
DAV: 21 0.228254164964E+03 -0.38291E-02 -0.79692E-01 189 0.382E-01 0.723E+00
DAV: 22 0.228284877734E+03 0.30713E-01 -0.39749E-02 162 0.240E-01 0.448E+00
DAV: 23 0.228272810532E+03 -0.12067E-01 -0.27912E-02 162 0.151E-01 0.488E+00
DAV: 24 0.228305498724E+03 0.32688E-01 -0.24419E-01 180 0.337E-01 0.852E+00
DAV: 25 0.228328805035E+03 0.23306E-01 -0.88059E-02 171 0.248E-01 0.464E+00
DAV: 26 0.228331959129E+03 0.31541E-02 -0.21075E-01 180 0.145E-01 0.389E+00
DAV: 27 0.228350749052E+03 0.18790E-01 -0.14166E-01 171 0.177E-01 0.129E+00
DAV: 28 0.228330501997E+03 -0.20247E-01 -0.11441E-01 162 0.161E-01 0.518E+00
DAV: 29 0.228347121650E+03 0.16620E-01 -0.55682E-02 171 0.138E-01 0.199E+00
DAV: 30 0.228346331178E+03 -0.79047E-03 -0.48343E-02 180 0.112E-01 0.182E+00
DAV: 31 0.228346490329E+03 0.15915E-03 -0.13481E-02 180 0.110E-01 0.582E-01
DAV: 32 0.228344184034E+03 -0.23063E-02 -0.53801E-03 180 0.727E-02 0.165E+00
DAV: 33 0.228345470478E+03 0.12864E-02 -0.48247E-03 162 0.677E-02 0.126E+00
DAV: 34 0.228345869364E+03 0.39889E-03 -0.87492E-03 189 0.593E-02 0.124E+00
DAV: 35 0.228345755208E+03 -0.11416E-03 -0.48879E-03 189 0.620E-02 0.253E-01
DAV: 36 0.228345353908E+03 -0.40130E-03 -0.69821E-04 162 0.370E-02 0.175E-01
DAV: 37 0.228345013861E+03 -0.34005E-03 -0.34981E-04 162 0.187E-02 0.343E-01
DAV: 38 0.228345083340E+03 0.69479E-04 -0.55161E-04 171 0.149E-02 0.962E-02
DAV: 39 0.228344963705E+03 -0.11964E-03 -0.43420E-05 126 0.125E-02 0.117E-01
DAV: 40 0.228344878021E+03 -0.85684E-04 -0.29113E-05 144 0.736E-03 0.159E-01
DAV: 41 0.228344843639E+03 -0.34382E-04 -0.77422E-05 144 0.761E-03 0.275E-02
DAV: 42 0.228344819707E+03 -0.23932E-04 -0.16342E-05 126 0.572E-03 0.264E-02
DAV: 43 0.228344807116E+03 -0.12591E-04 -0.65755E-06 108 0.381E-03 0.289E-02
DAV: 44 0.228344797814E+03 -0.93026E-05 -0.31543E-06 117 0.263E-03
20 F= 0.22834480E+03 E0= 0.22852029E+03 d E =-.560556E+04
BRION: g(F)= 0.251E+06 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.000
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.850917299170E+01 -0.21984E+03 -0.92545E+03 198 0.232E+02 0.297E+02
DAV: 2 -0.122827499834E+03 -0.13134E+03 -0.22910E+03 225 0.553E+01 0.200E+02
DAV: 3 -0.150208017910E+03 -0.27381E+02 -0.25297E+03 270 0.614E+01 0.794E+01
DAV: 4 -0.483877917012E+02 0.10182E+03 -0.40199E+02 189 0.468E+01 0.668E+01
DAV: 5 -0.274548979183E+02 0.20933E+02 -0.11187E+02 198 0.170E+01 0.516E+01
DAV: 6 -0.217567899417E+02 0.56981E+01 -0.59232E+01 207 0.678E+00 0.419E+01
DAV: 7 -0.194216818675E+02 0.23351E+01 -0.31042E+00 207 0.248E+00 0.393E+01
DAV: 8 -0.181330482723E+02 0.12886E+01 -0.77712E+00 180 0.165E+00 0.413E+01
DAV: 9 -0.316081883019E+02 -0.13475E+02 -0.20340E+02 162 0.755E+00 0.433E+01
DAV: 10 -0.317635419224E+02 -0.15535E+00 -0.17903E+02 162 0.606E+00 0.417E+01
DAV: 11 -0.275310295137E+02 0.42325E+01 -0.38921E+01 180 0.646E+00 0.376E+01
DAV: 12 -0.263192771554E+02 0.12118E+01 -0.47151E+01 180 0.505E+00 0.310E+01
DAV: 13 -0.271778896780E+02 -0.85861E+00 -0.94031E+01 171 0.334E+00 0.340E+01
DAV: 14 -0.174669728884E+02 0.97109E+01 -0.81437E+00 189 0.338E+00 0.309E+01
DAV: 15 -0.150336123206E+02 0.24334E+01 -0.15252E+01 189 0.240E+00 0.253E+01
DAV: 16 -0.115287041198E+02 0.35049E+01 -0.89495E+00 162 0.167E+00 0.227E+01
DAV: 17 -0.103898805731E+02 0.11388E+01 -0.11153E+01 189 0.111E+00 0.250E+01
DAV: 18 -0.836992246975E+01 0.20200E+01 -0.38484E+00 162 0.114E+00 0.194E+01
DAV: 19 -0.822086285665E+01 0.14906E+00 -0.14884E+01 171 0.149E+00 0.221E+01
DAV: 20 -0.737111435924E+01 0.84975E+00 -0.55599E+00 180 0.220E+00 0.208E+01
DAV: 21 -0.669866969256E+01 0.67244E+00 -0.90530E+00 144 0.151E+00 0.144E+01
DAV: 22 -0.588941694835E+01 0.80925E+00 -0.29056E+00 162 0.951E-01 0.655E+00
DAV: 23 -0.641777071023E+01 -0.52835E+00 -0.29742E+00 153 0.861E-01 0.150E+01
DAV: 24 -0.609790556415E+01 0.31987E+00 -0.86292E-01 162 0.618E-01 0.120E+01
DAV: 25 -0.634921161922E+01 -0.25131E+00 -0.22536E+00 162 0.783E-01 0.159E+01
DAV: 26 -0.596876245343E+01 0.38045E+00 -0.73643E-01 162 0.666E-01 0.990E+00
DAV: 27 -0.608816520841E+01 -0.11940E+00 -0.27652E-01 189 0.341E-01 0.121E+01
DAV: 28 -0.625978990518E+01 -0.17162E+00 -0.15651E+00 171 0.345E-01 0.141E+01
DAV: 29 -0.607074055194E+01 0.18905E+00 -0.32207E+00 180 0.643E-01 0.795E+00
DAV: 30 -0.598838876570E+01 0.82352E-01 -0.33637E-01 153 0.513E-01 0.573E+00
DAV: 31 -0.592390999557E+01 0.64479E-01 -0.17274E-01 189 0.291E-01 0.588E+00
DAV: 32 -0.584588976306E+01 0.78020E-01 -0.52861E-01 180 0.326E-01 0.537E+00
DAV: 33 -0.584044962699E+01 0.54401E-02 -0.30809E-02 144 0.277E-01 0.378E+00
DAV: 34 -0.584550050484E+01 -0.50509E-02 -0.13250E-01 162 0.192E-01 0.388E+00
DAV: 35 -0.583070033891E+01 0.14800E-01 -0.72431E-02 153 0.193E-01 0.210E+00
DAV: 36 -0.583695204754E+01 -0.62517E-02 -0.17043E-01 153 0.130E-01 0.169E+00
DAV: 37 -0.584094289907E+01 -0.39909E-02 -0.47576E-02 144 0.145E-01 0.125E+00
DAV: 38 -0.584016979230E+01 0.77311E-03 -0.67465E-03 162 0.832E-02 0.753E-01
DAV: 39 -0.584799683563E+01 -0.78270E-02 -0.42597E-02 162 0.805E-02 0.156E+00
DAV: 40 -0.584584337148E+01 0.21535E-02 -0.41505E-02 162 0.100E-01 0.569E-01
DAV: 41 -0.584813647428E+01 -0.22931E-02 -0.27018E-03 135 0.751E-02 0.705E-01
DAV: 42 -0.585005904237E+01 -0.19226E-02 -0.84420E-04 162 0.535E-02 0.685E-01
DAV: 43 -0.585092871285E+01 -0.86967E-03 -0.40556E-03 171 0.411E-02 0.435E-01
DAV: 44 -0.585126663637E+01 -0.33792E-03 -0.79314E-04 153 0.436E-02 0.233E-01
DAV: 45 -0.585157369863E+01 -0.30706E-03 -0.30271E-04 135 0.237E-02 0.130E-01
DAV: 46 -0.585187374413E+01 -0.30005E-03 -0.67894E-05 135 0.173E-02 0.140E-01
DAV: 47 -0.585194406346E+01 -0.70319E-04 -0.14189E-04 108 0.948E-03 0.877E-02
DAV: 48 -0.585201608248E+01 -0.72019E-04 -0.37875E-05 108 0.109E-02 0.339E-02
DAV: 49 -0.585208121782E+01 -0.65135E-04 -0.26399E-05 117 0.734E-03 0.806E-02
DAV: 50 -0.585207617097E+01 0.50469E-05 -0.26780E-05 99 0.550E-03
21 F= -.58520762E+01 E0= -.56611887E+01 d E =-.234197E+03
BRION: g(F)= 0.437E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.42
eig: 0.000 0.850
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.865246878324E+02 -0.80673E+02 -0.46227E+03 162 0.136E+02 0.156E+02
DAV: 2 -0.172427002805E+03 -0.85902E+02 -0.15266E+03 252 0.296E+01 0.101E+02
DAV: 3 -0.204664732915E+03 -0.32238E+02 -0.10472E+03 261 0.565E+01 0.765E+01
DAV: 4 -0.158493266154E+03 0.46171E+02 -0.41426E+02 207 0.299E+01 0.555E+01
DAV: 5 -0.145307521605E+03 0.13186E+02 -0.35217E+02 189 0.181E+01 0.369E+01
DAV: 6 -0.124622210330E+03 0.20685E+02 -0.32257E+01 189 0.107E+01 0.302E+01
DAV: 7 -0.117722035814E+03 0.69002E+01 -0.10143E+02 180 0.614E+00 0.265E+01
DAV: 8 -0.109270023677E+03 0.84520E+01 -0.29778E+01 180 0.540E+00 0.198E+01
DAV: 9 -0.109896984031E+03 -0.62696E+00 -0.11364E+01 180 0.361E+00 0.364E+01
DAV: 10 -0.110078867457E+03 -0.18188E+00 -0.63881E+01 171 0.361E+00 0.239E+01
DAV: 11 -0.108965748447E+03 0.11131E+01 -0.30601E+00 171 0.181E+00 0.173E+01
DAV: 12 -0.108990194257E+03 -0.24446E-01 -0.28104E+00 216 0.820E-01 0.230E+01
DAV: 13 -0.108251978072E+03 0.73822E+00 -0.18149E+00 180 0.680E-01 0.173E+01
DAV: 14 -0.110592129226E+03 -0.23402E+01 -0.90676E+00 189 0.119E+00 0.265E+01
DAV: 15 -0.108828985278E+03 0.17631E+01 -0.71144E+00 198 0.114E+00 0.204E+01
DAV: 16 -0.107785725952E+03 0.10433E+01 -0.30783E+00 189 0.125E+00 0.179E+01
DAV: 17 -0.107389698304E+03 0.39603E+00 -0.37521E+00 189 0.137E+00 0.212E+01
DAV: 18 -0.107170278828E+03 0.21942E+00 -0.34925E+00 198 0.105E+00 0.221E+01
DAV: 19 -0.106760741981E+03 0.40954E+00 -0.18026E+00 198 0.973E-01 0.234E+01
DAV: 20 -0.105099268451E+03 0.16615E+01 -0.60030E+00 180 0.117E+00 0.169E+01
DAV: 21 -0.104241517586E+03 0.85775E+00 -0.29559E-01 198 0.860E-01 0.102E+01
DAV: 22 -0.104162417146E+03 0.79100E-01 -0.39654E-01 198 0.636E-01 0.109E+01
DAV: 23 -0.104157488789E+03 0.49284E-02 -0.11128E-02 162 0.286E-01 0.111E+01
DAV: 24 -0.104119872214E+03 0.37617E-01 -0.46692E-03 207 0.967E-02 0.111E+01
DAV: 25 -0.103987300255E+03 0.13257E+00 -0.21691E+00 189 0.632E-01 0.185E+01
DAV: 26 -0.103900614091E+03 0.86686E-01 -0.61748E+00 198 0.985E-01 0.126E+01
DAV: 27 -0.104266137195E+03 -0.36552E+00 -0.40926E+00 189 0.892E-01 0.194E+01
DAV: 28 -0.103425535582E+03 0.84060E+00 -0.16104E+00 171 0.755E-01 0.806E+00
DAV: 29 -0.103464624691E+03 -0.39089E-01 -0.10611E-01 162 0.426E-01 0.750E+00
DAV: 30 -0.103588807720E+03 -0.12418E+00 -0.73108E-01 180 0.466E-01 0.108E+01
DAV: 31 -0.103414824957E+03 0.17398E+00 -0.46674E-01 189 0.414E-01 0.449E+00
DAV: 32 -0.103416517460E+03 -0.16925E-02 -0.14158E-01 171 0.303E-01 0.576E+00
DAV: 33 -0.103378968609E+03 0.37549E-01 -0.64182E-01 162 0.276E-01 0.387E+00
DAV: 34 -0.103433850283E+03 -0.54882E-01 -0.28909E-01 171 0.351E-01 0.685E+00
DAV: 35 -0.103403286731E+03 0.30564E-01 -0.23637E-01 162 0.331E-01 0.537E+00
DAV: 36 -0.103362669304E+03 0.40617E-01 -0.19488E-01 162 0.276E-01 0.183E+00
DAV: 37 -0.103383551522E+03 -0.20882E-01 -0.30074E-02 171 0.179E-01 0.234E+00
DAV: 38 -0.103378407935E+03 0.51436E-02 -0.48009E-02 180 0.140E-01 0.165E+00
DAV: 39 -0.103380677413E+03 -0.22695E-02 -0.13381E-02 171 0.136E-01 0.976E-01
DAV: 40 -0.103383067276E+03 -0.23899E-02 -0.80438E-03 162 0.106E-01 0.801E-01
DAV: 41 -0.103387645604E+03 -0.45783E-02 -0.40268E-03 171 0.955E-02 0.191E+00
DAV: 42 -0.103383324026E+03 0.43216E-02 -0.62305E-03 171 0.766E-02 0.641E-01
DAV: 43 -0.103385742026E+03 -0.24180E-02 -0.29410E-03 171 0.706E-02 0.744E-01
DAV: 44 -0.103385592662E+03 0.14936E-03 -0.16533E-03 162 0.639E-02 0.130E-01
DAV: 45 -0.103386474824E+03 -0.88216E-03 -0.29005E-04 162 0.386E-02 0.272E-01
DAV: 46 -0.103386962838E+03 -0.48801E-03 -0.11175E-03 153 0.246E-02 0.601E-01
DAV: 47 -0.103386448892E+03 0.51395E-03 -0.38546E-04 162 0.353E-02 0.121E-01
DAV: 48 -0.103386807083E+03 -0.35819E-03 -0.71040E-05 135 0.221E-02 0.487E-02
DAV: 49 -0.103386897959E+03 -0.90876E-04 -0.32804E-05 108 0.989E-03 0.686E-02
DAV: 50 -0.103386926314E+03 -0.28355E-04 -0.14248E-05 108 0.732E-03 0.279E-02
DAV: 51 -0.103386955823E+03 -0.29509E-04 -0.55094E-06 99 0.459E-03 0.152E-02
DAV: 52 -0.103386965660E+03 -0.98372E-05 -0.29825E-06 99 0.302E-03
22 F= -.10338697E+03 E0= -.10318290E+03 d E =-.975349E+02
BRION: g(F)= 0.326E+02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.61
eig: 0.000 0.920 0.920
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.118555953489E+03 -0.15169E+02 -0.17858E+03 144 0.115E+02 0.385E+01
DAV: 2 -0.176618897509E+03 -0.58063E+02 -0.32102E+02 180 0.336E+01 0.412E+01
DAV: 3 -0.135797983200E+03 0.40821E+02 -0.14184E+02 162 0.117E+01 0.289E+01
DAV: 4 -0.122263026469E+03 0.13535E+02 -0.75192E+01 171 0.636E+00 0.203E+01
DAV: 5 -0.123739578179E+03 -0.14766E+01 -0.35462E+01 171 0.436E+00 0.235E+01
DAV: 6 -0.121260661995E+03 0.24789E+01 -0.45734E+01 180 0.336E+00 0.243E+01
DAV: 7 -0.120732628473E+03 0.52803E+00 -0.18337E+01 171 0.199E+00 0.174E+01
DAV: 8 -0.119252681816E+03 0.14799E+01 -0.78837E+00 162 0.191E+00 0.176E+01
DAV: 9 -0.118132506275E+03 0.11202E+01 -0.49681E+00 171 0.165E+00 0.134E+01
DAV: 10 -0.118686607507E+03 -0.55410E+00 -0.11907E+01 171 0.150E+00 0.189E+01
DAV: 11 -0.119147218280E+03 -0.46061E+00 -0.27663E+00 162 0.119E+00 0.156E+01
DAV: 12 -0.119144513683E+03 0.27046E-02 -0.39968E+00 153 0.105E+00 0.243E+01
DAV: 13 -0.117726029325E+03 0.14185E+01 -0.49738E+00 180 0.125E+00 0.117E+01
DAV: 14 -0.118628380148E+03 -0.90235E+00 -0.43559E+00 171 0.125E+00 0.264E+01
DAV: 15 -0.117363752485E+03 0.12646E+01 -0.22779E+00 162 0.830E-01 0.692E+00
DAV: 16 -0.117712951115E+03 -0.34920E+00 -0.17931E+00 171 0.685E-01 0.120E+01
DAV: 17 -0.117847457203E+03 -0.13451E+00 -0.22380E+00 198 0.645E-01 0.152E+01
DAV: 18 -0.117616664860E+03 0.23079E+00 -0.15088E-01 162 0.480E-01 0.130E+01
DAV: 19 -0.117391287348E+03 0.22538E+00 -0.56653E-01 171 0.282E-01 0.797E+00
DAV: 20 -0.117584091800E+03 -0.19280E+00 -0.45514E-01 189 0.381E-01 0.158E+01
DAV: 21 -0.117426835273E+03 0.15726E+00 -0.22072E-01 162 0.339E-01 0.123E+01
DAV: 22 -0.117319912824E+03 0.10692E+00 -0.21645E-01 171 0.193E-01 0.542E+00
DAV: 23 -0.117345477934E+03 -0.25565E-01 -0.98353E-02 171 0.222E-01 0.244E+00
DAV: 24 -0.117401144148E+03 -0.55666E-01 -0.11240E-01 180 0.210E-01 0.567E+00
DAV: 25 -0.117374328138E+03 0.26816E-01 -0.37714E-02 180 0.171E-01 0.596E+00
DAV: 26 -0.117337001933E+03 0.37326E-01 -0.10060E-01 171 0.146E-01 0.314E+00
DAV: 27 -0.117352733473E+03 -0.15732E-01 -0.23243E-02 162 0.157E-01 0.174E+00
DAV: 28 -0.117356239073E+03 -0.35056E-02 -0.78181E-03 171 0.102E-01 0.815E-01
DAV: 29 -0.117357974097E+03 -0.17350E-02 -0.27302E-03 162 0.772E-02 0.450E-01
DAV: 30 -0.117358479916E+03 -0.50582E-03 -0.62880E-04 162 0.554E-02 0.285E-01
DAV: 31 -0.117359118067E+03 -0.63815E-03 -0.18413E-04 153 0.280E-02 0.404E-01
DAV: 32 -0.117359096793E+03 0.21273E-04 -0.53361E-04 153 0.211E-02 0.409E-01
DAV: 33 -0.117359391051E+03 -0.29426E-03 -0.24827E-04 153 0.309E-02 0.445E-01
DAV: 34 -0.117359303220E+03 0.87831E-04 -0.99006E-05 153 0.202E-02 0.226E-01
DAV: 35 -0.117359482907E+03 -0.17969E-03 -0.22118E-04 144 0.154E-02 0.587E-02
DAV: 36 -0.117359654468E+03 -0.17156E-03 -0.68668E-05 126 0.161E-02 0.155E-01
DAV: 37 -0.117359650852E+03 0.36156E-05 -0.28606E-05 108 0.118E-02
23 F= -.11735965E+03 E0= -.11714136E+03 d E =-.139727E+02
BRION: g(F)= 0.863E+02 g(S)= 0.000E+00 retain N= 4 mean eig= 0.53
eig: 0.000 0.919 0.919 0.271
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.131447198295E+03 -0.14088E+02 -0.56297E+02 144 0.535E+01 0.186E+01
DAV: 2 -0.155485713421E+03 -0.24039E+02 -0.66242E+01 162 0.122E+01 0.398E+01
DAV: 3 -0.136022645437E+03 0.19463E+02 -0.67971E+01 162 0.980E+00 0.237E+01
DAV: 4 -0.126959434551E+03 0.90632E+01 -0.24778E+01 162 0.565E+00 0.211E+01
DAV: 5 -0.123095399615E+03 0.38640E+01 -0.12900E+01 162 0.237E+00 0.177E+01
DAV: 6 -0.122699422154E+03 0.39598E+00 -0.23283E-01 171 0.601E-01 0.152E+01
DAV: 7 -0.123210192729E+03 -0.51077E+00 -0.51809E+00 171 0.884E-01 0.192E+01
DAV: 8 -0.124007423791E+03 -0.79723E+00 -0.13123E+01 171 0.174E+00 0.293E+01
DAV: 9 -0.122115679227E+03 0.18917E+01 -0.65129E+00 171 0.116E+00 0.289E+01
DAV: 10 -0.120593214051E+03 0.15225E+01 -0.12940E+00 162 0.737E-01 0.142E+01
DAV: 11 -0.120872491523E+03 -0.27928E+00 -0.10231E+00 171 0.644E-01 0.222E+01
DAV: 12 -0.120718456479E+03 0.15404E+00 -0.13377E+00 180 0.628E-01 0.146E+01
DAV: 13 -0.120873853205E+03 -0.15540E+00 -0.25064E+00 198 0.956E-01 0.204E+01
DAV: 14 -0.120552966762E+03 0.32089E+00 -0.19916E+00 207 0.881E-01 0.117E+01
DAV: 15 -0.121553248083E+03 -0.10003E+01 -0.59978E+00 180 0.118E+00 0.273E+01
DAV: 16 -0.120605728419E+03 0.94752E+00 -0.58061E+00 153 0.106E+00 0.104E+01
DAV: 17 -0.120595795936E+03 0.99325E-02 -0.19331E+00 162 0.865E-01 0.132E+01
DAV: 18 -0.120446515139E+03 0.14928E+00 -0.10872E+00 171 0.590E-01 0.107E+01
DAV: 19 -0.120330741177E+03 0.11577E+00 -0.15103E-01 171 0.400E-01 0.921E+00
DAV: 20 -0.120329941739E+03 0.79944E-03 -0.24316E-01 180 0.330E-01 0.898E+00
DAV: 21 -0.120261919120E+03 0.68023E-01 -0.21049E-01 171 0.232E-01 0.596E+00
DAV: 22 -0.120331834923E+03 -0.69916E-01 -0.30055E-01 189 0.280E-01 0.784E+00
DAV: 23 -0.120243187569E+03 0.88647E-01 -0.12366E-01 162 0.224E-01 0.463E+00
DAV: 24 -0.120271781587E+03 -0.28594E-01 -0.45669E-01 171 0.342E-01 0.658E+00
DAV: 25 -0.120343716119E+03 -0.71935E-01 -0.67142E-01 189 0.416E-01 0.804E+00
DAV: 26 -0.120267128224E+03 0.76588E-01 -0.83872E-02 144 0.270E-01 0.526E+00
DAV: 27 -0.120245403737E+03 0.21724E-01 -0.26280E-01 180 0.206E-01 0.627E+00
DAV: 28 -0.120219628624E+03 0.25775E-01 -0.56181E-02 144 0.216E-01 0.228E+00
DAV: 29 -0.120229276299E+03 -0.96477E-02 -0.74420E-02 180 0.158E-01 0.296E+00
DAV: 30 -0.120220709308E+03 0.85670E-02 -0.19626E-02 144 0.140E-01 0.138E+00
DAV: 31 -0.120224773218E+03 -0.40639E-02 -0.11702E-02 171 0.894E-02 0.200E+00
DAV: 32 -0.120220644767E+03 0.41285E-02 -0.10450E-02 144 0.106E-01 0.258E-01
DAV: 33 -0.120223065418E+03 -0.24207E-02 -0.11265E-03 162 0.661E-02 0.625E-01
DAV: 34 -0.120222650304E+03 0.41511E-03 -0.13159E-03 144 0.376E-02 0.221E-01
DAV: 35 -0.120223178561E+03 -0.52826E-03 -0.55181E-04 162 0.332E-02 0.188E-01
DAV: 36 -0.120223374852E+03 -0.19629E-03 -0.41655E-04 117 0.168E-02 0.254E-01
DAV: 37 -0.120223420670E+03 -0.45818E-04 -0.25940E-04 135 0.174E-02 0.154E-01
DAV: 38 -0.120223501414E+03 -0.80744E-04 -0.50973E-05 108 0.185E-02 0.918E-02
DAV: 39 -0.120223535675E+03 -0.34262E-04 -0.35592E-05 117 0.708E-03 0.695E-02
DAV: 40 -0.120223592502E+03 -0.56826E-04 -0.10723E-05 99 0.794E-03 0.297E-02
DAV: 41 -0.120223627916E+03 -0.35414E-04 -0.11192E-05 99 0.441E-03 0.732E-02
DAV: 42 -0.120223634732E+03 -0.68166E-05 -0.28691E-06 99 0.459E-03
24 F= -.12022363E+03 E0= -.11999014E+03 d E =-.286398E+01
BRION: g(F)= 0.317E+02 g(S)= 0.000E+00 retain N= 5 mean eig= 1.50
eig: 5.474 0.000 0.919 0.919 0.190
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.124246537984E+03 -0.40229E+01 -0.31933E+02 144 0.414E+01 0.112E+01
DAV: 2 -0.141684882447E+03 -0.17438E+02 -0.48232E+01 171 0.101E+01 0.284E+01
DAV: 3 -0.134986741486E+03 0.66981E+01 -0.23068E+01 171 0.484E+00 0.358E+01
DAV: 4 -0.129968490939E+03 0.50183E+01 -0.10153E+02 189 0.257E+00 0.225E+01
DAV: 5 -0.125725357316E+03 0.42431E+01 -0.19465E+01 171 0.248E+00 0.194E+01
DAV: 6 -0.124265647851E+03 0.14597E+01 -0.11175E+01 171 0.146E+00 0.112E+01
DAV: 7 -0.124845197720E+03 -0.57955E+00 -0.63602E+00 162 0.127E+00 0.168E+01
DAV: 8 -0.124291989577E+03 0.55321E+00 -0.36600E+00 189 0.121E+00 0.177E+01
DAV: 9 -0.124007372248E+03 0.28462E+00 -0.22417E+00 189 0.782E-01 0.972E+00
DAV: 10 -0.123933771111E+03 0.73601E-01 -0.21641E+00 207 0.675E-01 0.969E+00
DAV: 11 -0.124227184116E+03 -0.29341E+00 -0.26551E+00 171 0.758E-01 0.132E+01
DAV: 12 -0.124457782725E+03 -0.23060E+00 -0.13995E+00 180 0.756E-01 0.178E+01
DAV: 13 -0.124442526785E+03 0.15256E-01 -0.41951E+00 180 0.983E-01 0.112E+01
DAV: 14 -0.124885581176E+03 -0.44305E+00 -0.19614E+00 171 0.851E-01 0.128E+01
DAV: 15 -0.124739757822E+03 0.14582E+00 -0.36437E-01 162 0.419E-01 0.132E+01
DAV: 16 -0.124465431581E+03 0.27433E+00 -0.83279E-02 162 0.281E-01 0.122E+01
DAV: 17 -0.123984029072E+03 0.48140E+00 -0.40763E-01 171 0.383E-01 0.714E+00
DAV: 18 -0.124108793778E+03 -0.12476E+00 -0.21661E+00 171 0.617E-01 0.147E+01
DAV: 19 -0.123781221706E+03 0.32757E+00 -0.58446E-01 162 0.563E-01 0.562E+00
DAV: 20 -0.123784692644E+03 -0.34709E-02 -0.57059E-01 171 0.374E-01 0.438E+00
DAV: 21 -0.123815794123E+03 -0.31101E-01 -0.33395E-02 144 0.282E-01 0.528E+00
DAV: 22 -0.123784912430E+03 0.30882E-01 -0.13252E-02 144 0.112E-01 0.422E+00
DAV: 23 -0.123770858638E+03 0.14054E-01 -0.25319E-02 171 0.914E-02 0.274E+00
DAV: 24 -0.123765104386E+03 0.57543E-02 -0.31778E-02 162 0.123E-01 0.968E-01
DAV: 25 -0.123771381414E+03 -0.62770E-02 -0.27993E-02 162 0.142E-01 0.964E-01
DAV: 26 -0.123774038596E+03 -0.26572E-02 -0.60204E-03 153 0.952E-02 0.130E+00
DAV: 27 -0.123770883838E+03 0.31548E-02 -0.44624E-03 153 0.607E-02 0.106E+00
DAV: 28 -0.123769455080E+03 0.14288E-02 -0.28660E-03 153 0.534E-02 0.507E-01
DAV: 29 -0.123769975130E+03 -0.52005E-03 -0.13860E-03 144 0.432E-02 0.366E-01
DAV: 30 -0.123770002544E+03 -0.27415E-04 -0.61175E-04 162 0.311E-02 0.108E-01
DAV: 31 -0.123770145105E+03 -0.14256E-03 -0.33559E-04 108 0.177E-02 0.156E-01
DAV: 32 -0.123770186965E+03 -0.41859E-04 -0.21817E-04 126 0.177E-02 0.118E-01
DAV: 33 -0.123770292277E+03 -0.10531E-03 -0.25518E-04 144 0.142E-02 0.208E-01
DAV: 34 -0.123770246445E+03 0.45831E-04 -0.16132E-04 117 0.170E-02 0.581E-02
DAV: 35 -0.123770303072E+03 -0.56627E-04 -0.48806E-05 81 0.888E-03 0.546E-02
DAV: 36 -0.123770319796E+03 -0.16724E-04 -0.84453E-06 99 0.721E-03 0.528E-02
DAV: 37 -0.123770332267E+03 -0.12472E-04 -0.24228E-05 81 0.393E-03 0.458E-02
DAV: 38 -0.123770338211E+03 -0.59431E-05 -0.92344E-06 99 0.531E-03
25 F= -.12377034E+03 E0= -.12353797E+03 d E =-.354670E+01
BRION: g(F)= 0.379E+02 g(S)= 0.000E+00 retain N= 6 mean eig= 4.18
eig: 22.663 0.000 0.917 0.917 0.299 0.299
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122963684773E+03 0.80665E+00 -0.54914E+00 144 0.561E+00 0.250E+00
DAV: 2 -0.126721269388E+03 -0.37576E+01 -0.72383E+00 189 0.290E+00 0.275E+01
DAV: 3 -0.125410753340E+03 0.13105E+01 -0.13363E+01 153 0.135E+00 0.154E+01
DAV: 4 -0.123931581102E+03 0.14792E+01 -0.35844E+00 162 0.132E+00 0.178E+01
DAV: 5 -0.123285475913E+03 0.64611E+00 -0.12498E+00 153 0.817E-01 0.107E+01
DAV: 6 -0.123032689574E+03 0.25279E+00 -0.64486E-01 171 0.537E-01 0.539E+00
DAV: 7 -0.122997797076E+03 0.34892E-01 -0.21585E-01 162 0.272E-01 0.446E+00
DAV: 8 -0.122971136697E+03 0.26660E-01 -0.45177E-01 180 0.307E-01 0.317E+00
DAV: 9 -0.122991432034E+03 -0.20295E-01 -0.17539E-01 153 0.323E-01 0.408E+00
DAV: 10 -0.122969970363E+03 0.21462E-01 -0.15224E-01 162 0.253E-01 0.331E+00
DAV: 11 -0.122944588986E+03 0.25381E-01 -0.81707E-02 153 0.170E-01 0.131E+00
DAV: 12 -0.122952881817E+03 -0.82928E-02 -0.47074E-02 180 0.145E-01 0.128E+00
DAV: 13 -0.122954220306E+03 -0.13385E-02 -0.31699E-02 144 0.155E-01 0.158E+00
DAV: 14 -0.122951468163E+03 0.27521E-02 -0.16465E-02 153 0.109E-01 0.136E+00
DAV: 15 -0.122955056873E+03 -0.35887E-02 -0.18198E-02 180 0.790E-02 0.159E+00
DAV: 16 -0.122949388054E+03 0.56688E-02 -0.19112E-02 171 0.940E-02 0.878E-01
DAV: 17 -0.122949536878E+03 -0.14882E-03 -0.36861E-03 144 0.702E-02 0.655E-01
DAV: 18 -0.122949336615E+03 0.20026E-03 -0.10370E-02 171 0.529E-02 0.543E-01
DAV: 19 -0.122950026447E+03 -0.68983E-03 -0.11345E-03 135 0.605E-02 0.699E-01
DAV: 20 -0.122948410865E+03 0.16156E-02 -0.21125E-03 153 0.345E-02 0.188E-01
DAV: 21 -0.122948794726E+03 -0.38386E-03 -0.83646E-04 171 0.271E-02 0.192E-01
DAV: 22 -0.122948879706E+03 -0.84980E-04 -0.67603E-04 126 0.256E-02 0.152E-01
DAV: 23 -0.122948826296E+03 0.53409E-04 -0.10247E-04 90 0.124E-02 0.419E-02
DAV: 24 -0.122948839424E+03 -0.13128E-04 -0.17096E-05 99 0.511E-03 0.441E-02
DAV: 25 -0.122948839482E+03 -0.57918E-07 -0.13474E-05 99 0.444E-03
26 F= -.12294884E+03 E0= -.12271768E+03 d E =0.821499E+00
BRION: g(F)= 0.411E+02 g(S)= 0.000E+00 retain N= 7 mean eig= 4.34
eig: 27.561 0.914 0.914 0.000 0.492 0.492 0.004
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.126982429482E+03 -0.40336E+01 -0.33917E+02 144 0.482E+01 0.141E+01
DAV: 2 -0.152677245306E+03 -0.25695E+02 -0.53525E+01 162 0.118E+01 0.325E+01
DAV: 3 -0.134162341588E+03 0.18515E+02 -0.37647E+01 171 0.547E+00 0.230E+01
DAV: 4 -0.132543506725E+03 0.16188E+01 -0.73836E+01 162 0.274E+00 0.335E+01
DAV: 5 -0.128507700190E+03 0.40358E+01 -0.49225E+00 171 0.176E+00 0.195E+01
DAV: 6 -0.126808713145E+03 0.16990E+01 -0.16346E+01 162 0.145E+00 0.119E+01
DAV: 7 -0.126614168395E+03 0.19454E+00 -0.41296E+00 171 0.128E+00 0.211E+01
DAV: 8 -0.127433285183E+03 -0.81912E+00 -0.68310E+00 162 0.132E+00 0.194E+01
DAV: 9 -0.126144093461E+03 0.12892E+01 -0.40698E+00 162 0.104E+00 0.105E+01
DAV: 10 -0.126688695785E+03 -0.54460E+00 -0.47578E+00 171 0.103E+00 0.188E+01
DAV: 11 -0.126674129044E+03 0.14567E-01 -0.28272E+00 162 0.897E-01 0.183E+01
DAV: 12 -0.125997806481E+03 0.67632E+00 -0.21320E+00 171 0.675E-01 0.127E+01
DAV: 13 -0.125793744753E+03 0.20406E+00 -0.13645E+00 171 0.526E-01 0.668E+00
DAV: 14 -0.125791478688E+03 0.22661E-02 -0.48878E-01 162 0.441E-01 0.721E+00
DAV: 15 -0.125716514948E+03 0.74964E-01 -0.33959E-01 189 0.403E-01 0.397E+00
DAV: 16 -0.126060018906E+03 -0.34350E+00 -0.17618E+00 189 0.549E-01 0.131E+01
DAV: 17 -0.125663852867E+03 0.39617E+00 -0.13704E+00 180 0.455E-01 0.322E+00
DAV: 18 -0.125702377669E+03 -0.38525E-01 -0.12644E-01 171 0.286E-01 0.314E+00
DAV: 19 -0.125856082515E+03 -0.15370E+00 -0.89631E-01 180 0.331E-01 0.883E+00
DAV: 20 -0.125829322494E+03 0.26760E-01 -0.76440E-02 162 0.232E-01 0.864E+00
DAV: 21 -0.125682640479E+03 0.14668E+00 -0.28826E-01 180 0.170E-01 0.374E+00
DAV: 22 -0.125695468381E+03 -0.12828E-01 -0.12035E-02 162 0.126E-01 0.322E+00
DAV: 23 -0.125692448617E+03 0.30198E-02 -0.19063E-02 198 0.870E-02 0.227E+00
DAV: 24 -0.125690632204E+03 0.18164E-02 -0.14138E-02 171 0.105E-01 0.178E+00
DAV: 25 -0.125686329704E+03 0.43025E-02 -0.21845E-02 171 0.103E-01 0.760E-01
DAV: 26 -0.125688074056E+03 -0.17444E-02 -0.35704E-03 162 0.940E-02 0.572E-01
DAV: 27 -0.125688323361E+03 -0.24931E-03 -0.21212E-03 171 0.456E-02 0.659E-01
DAV: 28 -0.125687932935E+03 0.39043E-03 -0.20766E-03 171 0.478E-02 0.327E-01
DAV: 29 -0.125688140908E+03 -0.20797E-03 -0.14038E-03 162 0.337E-02 0.351E-01
DAV: 30 -0.125688180263E+03 -0.39356E-04 -0.36805E-04 144 0.304E-02 0.228E-01
DAV: 31 -0.125688238906E+03 -0.58643E-04 -0.81725E-04 144 0.184E-02 0.189E-01
DAV: 32 -0.125688273531E+03 -0.34625E-04 -0.72194E-05 144 0.217E-02 0.156E-01
DAV: 33 -0.125688258045E+03 0.15486E-04 -0.43758E-05 99 0.776E-03 0.812E-02
DAV: 34 -0.125688282787E+03 -0.24742E-04 -0.16259E-05 108 0.613E-03 0.548E-02
DAV: 35 -0.125688302317E+03 -0.19530E-04 -0.41830E-05 99 0.529E-03 0.315E-02
DAV: 36 -0.125688314378E+03 -0.12061E-04 -0.11320E-05 99 0.602E-03 0.166E-02
DAV: 37 -0.125688320190E+03 -0.58124E-05 -0.59296E-06 99 0.281E-03
27 F= -.12568832E+03 E0= -.12545074E+03 d E =-.273948E+01
BRION: g(F)= 0.697E+02 g(S)= 0.000E+00 retain N= 8 mean eig=18.90
eig: 119.676 28.888 0.915 0.915 0.000 0.388 0.388 0.046
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.128239364996E+03 -0.25511E+01 -0.41954E+01 144 0.181E+01 0.784E+00
DAV: 2 -0.146668794477E+03 -0.18429E+02 -0.75622E+01 171 0.636E+00 0.309E+01
DAV: 3 -0.137478957099E+03 0.91898E+01 -0.18485E+01 162 0.431E+00 0.340E+01
DAV: 4 -0.132838775138E+03 0.46402E+01 -0.74680E+01 153 0.214E+00 0.220E+01
DAV: 5 -0.128680557731E+03 0.41582E+01 -0.11323E+01 162 0.170E+00 0.136E+01
DAV: 6 -0.128363162542E+03 0.31740E+00 -0.35911E+00 189 0.883E-01 0.144E+01
DAV: 7 -0.128085020704E+03 0.27814E+00 -0.39818E+00 162 0.694E-01 0.119E+01
DAV: 8 -0.127905388990E+03 0.17963E+00 -0.14034E+00 189 0.612E-01 0.843E+00
DAV: 9 -0.127759135806E+03 0.14625E+00 -0.71544E-01 180 0.525E-01 0.695E+00
DAV: 10 -0.127657471317E+03 0.10166E+00 -0.53207E-01 198 0.424E-01 0.438E+00
DAV: 11 -0.127725751823E+03 -0.68281E-01 -0.77492E-01 198 0.335E-01 0.565E+00
DAV: 12 -0.127663363690E+03 0.62388E-01 -0.42907E-01 171 0.439E-01 0.609E+00
DAV: 13 -0.127754603678E+03 -0.91240E-01 -0.76596E-01 171 0.472E-01 0.870E+00
DAV: 14 -0.127656738696E+03 0.97865E-01 -0.53848E-01 171 0.395E-01 0.587E+00
DAV: 15 -0.127629541816E+03 0.27197E-01 -0.22290E-01 153 0.280E-01 0.403E+00
DAV: 16 -0.127626237257E+03 0.33046E-02 -0.24453E-01 162 0.220E-01 0.288E+00
DAV: 17 -0.127619032094E+03 0.72052E-02 -0.13619E-01 171 0.197E-01 0.262E+00
DAV: 18 -0.127689781050E+03 -0.70749E-01 -0.49895E-01 189 0.278E-01 0.491E+00
DAV: 19 -0.127723619767E+03 -0.33839E-01 -0.84452E-02 162 0.258E-01 0.572E+00
DAV: 20 -0.127673947002E+03 0.49673E-01 -0.63504E-02 162 0.161E-01 0.456E+00
DAV: 21 -0.127653468258E+03 0.20479E-01 -0.12877E-02 180 0.107E-01 0.381E+00
DAV: 22 -0.127606326830E+03 0.47141E-01 -0.26502E-01 189 0.204E-01 0.140E+00
DAV: 23 -0.127611315159E+03 -0.49883E-02 -0.12030E-02 162 0.182E-01 0.106E+00
DAV: 24 -0.127612751073E+03 -0.14359E-02 -0.11486E-02 171 0.858E-02 0.146E+00
DAV: 25 -0.127608718290E+03 0.40328E-02 -0.16370E-02 162 0.846E-02 0.616E-01
DAV: 26 -0.127609349442E+03 -0.63115E-03 -0.64153E-03 171 0.652E-02 0.262E-01
DAV: 27 -0.127609728137E+03 -0.37870E-03 -0.10463E-03 135 0.506E-02 0.151E-01
DAV: 28 -0.127609726142E+03 0.19955E-05 -0.23547E-04 126 0.138E-02 0.121E-01
DAV: 29 -0.127609731894E+03 -0.57524E-05 -0.29861E-04 99 0.113E-02 0.845E-02
DAV: 30 -0.127609750750E+03 -0.18856E-04 -0.16125E-04 117 0.115E-02 0.736E-02
DAV: 31 -0.127609757434E+03 -0.66837E-05 -0.76632E-05 99 0.843E-03
28 F= -.12760976E+03 E0= -.12737882E+03 d E =-.192144E+01
BRION: g(F)= 0.180E+02 g(S)= 0.000E+00 retain N= 9 mean eig=56.34
eig: 414.833 65.379 24.214 0.000 0.915 0.915 0.353 0.353 0.091
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.128228997866E+03 -0.61925E+00 -0.25926E+01 144 0.141E+01 0.593E+00
DAV: 2 -0.141332043807E+03 -0.13103E+02 -0.49226E+01 171 0.507E+00 0.295E+01
DAV: 3 -0.135351028543E+03 0.59810E+01 -0.10887E+01 162 0.312E+00 0.288E+01
DAV: 4 -0.131108826337E+03 0.42422E+01 -0.45991E+01 153 0.193E+00 0.201E+01
DAV: 5 -0.128142970108E+03 0.29659E+01 -0.47808E+00 171 0.135E+00 0.841E+00
DAV: 6 -0.128617055934E+03 -0.47409E+00 -0.14598E+00 180 0.847E-01 0.167E+01
DAV: 7 -0.128268174229E+03 0.34888E+00 -0.20543E+00 162 0.669E-01 0.115E+01
DAV: 8 -0.128016771501E+03 0.25140E+00 -0.45090E-01 171 0.645E-01 0.674E+00
DAV: 9 -0.127976888625E+03 0.39883E-01 -0.25297E-01 180 0.417E-01 0.396E+00
DAV: 10 -0.127987419346E+03 -0.10531E-01 -0.17587E-01 189 0.293E-01 0.533E+00
DAV: 11 -0.127944345347E+03 0.43074E-01 -0.79836E-01 162 0.472E-01 0.448E+00
DAV: 12 -0.127957845098E+03 -0.13500E-01 -0.43423E-01 162 0.389E-01 0.545E+00
DAV: 13 -0.127910412704E+03 0.47432E-01 -0.20450E-01 180 0.319E-01 0.291E+00
DAV: 14 -0.127914628139E+03 -0.42154E-02 -0.22804E-01 162 0.255E-01 0.257E+00
DAV: 15 -0.127917059764E+03 -0.24316E-02 -0.21509E-01 162 0.150E-01 0.216E+00
DAV: 16 -0.127910010762E+03 0.70490E-02 -0.28936E-02 162 0.156E-01 0.161E+00
DAV: 17 -0.127914171699E+03 -0.41609E-02 -0.41488E-02 180 0.143E-01 0.201E+00
DAV: 18 -0.127909343325E+03 0.48284E-02 -0.27042E-02 162 0.118E-01 0.206E+00
DAV: 19 -0.127909105913E+03 0.23741E-03 -0.15116E-02 162 0.913E-02 0.134E+00
DAV: 20 -0.127907035251E+03 0.20707E-02 -0.15211E-02 144 0.828E-02 0.451E-01
DAV: 21 -0.127908445011E+03 -0.14098E-02 -0.32003E-03 144 0.586E-02 0.427E-01
DAV: 22 -0.127908234007E+03 0.21100E-03 -0.29611E-03 144 0.453E-02 0.246E-01
DAV: 23 -0.127908239269E+03 -0.52619E-05 -0.64280E-04 135 0.317E-02 0.113E-01
DAV: 24 -0.127908411171E+03 -0.17190E-03 -0.74928E-04 135 0.196E-02 0.137E-01
DAV: 25 -0.127908422072E+03 -0.10902E-04 -0.26637E-04 117 0.146E-02 0.142E-01
DAV: 26 -0.127908370214E+03 0.51859E-04 -0.50538E-04 126 0.125E-02 0.626E-02
DAV: 27 -0.127908404803E+03 -0.34590E-04 -0.61954E-05 90 0.117E-02 0.313E-02
DAV: 28 -0.127908430013E+03 -0.25210E-04 -0.24176E-05 90 0.546E-03 0.335E-02
DAV: 29 -0.127908448004E+03 -0.17991E-04 -0.34015E-05 81 0.515E-03 0.387E-02
DAV: 30 -0.127908455382E+03 -0.73783E-05 -0.24535E-05 99 0.480E-03
29 F= -.12790846E+03 E0= -.12768287E+03 d E =-.298698E+00
BRION: g(F)= 0.232E+02 g(S)= 0.000E+00 retain N= 10 mean eig=57.34
eig: 438.447 55.566 52.646 23.974 0.000 0.915 0.915 0.353 0.353 0.222
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127934628374E+03 -0.26180E-01 -0.18318E-02 144 0.318E-01 0.175E-01
DAV: 2 -0.127981713898E+03 -0.47086E-01 -0.20415E-01 198 0.190E-01 0.465E+00
DAV: 3 -0.127932492397E+03 0.49222E-01 -0.13639E-01 171 0.225E-01 0.245E+00
DAV: 4 -0.127932177262E+03 0.31513E-03 -0.37332E-02 144 0.156E-01 0.848E-01
DAV: 5 -0.127934761985E+03 -0.25847E-02 -0.57723E-03 144 0.995E-02 0.719E-01
DAV: 6 -0.127935611286E+03 -0.84930E-03 -0.59500E-03 162 0.576E-02 0.751E-01
DAV: 7 -0.127934864537E+03 0.74675E-03 -0.43557E-03 144 0.533E-02 0.530E-01
DAV: 8 -0.127934352142E+03 0.51240E-03 -0.43480E-03 135 0.467E-02 0.125E-01
DAV: 9 -0.127934584284E+03 -0.23214E-03 -0.79339E-04 135 0.285E-02 0.179E-01
DAV: 10 -0.127934513427E+03 0.70857E-04 -0.49338E-04 126 0.154E-02 0.123E-01
DAV: 11 -0.127934481285E+03 0.32142E-04 -0.20120E-04 117 0.127E-02 0.493E-02
DAV: 12 -0.127934498841E+03 -0.17555E-04 -0.10481E-04 108 0.808E-03 0.642E-02
DAV: 13 -0.127934501707E+03 -0.28665E-05 -0.14008E-04 99 0.749E-03 0.704E-02
DAV: 14 -0.127934481980E+03 0.19727E-04 -0.10309E-04 99 0.712E-03 0.213E-02
DAV: 15 -0.127934491608E+03 -0.96285E-05 -0.46707E-05 99 0.437E-03
30 F= -.12793449E+03 E0= -.12770893E+03 d E =-.260362E-01
BRION: g(F)= 0.223E+02 g(S)= 0.000E+00 retain N= 11 mean eig=97.52
eig: 466.407466.407 57.031 57.031 23.082 0.000 0.915 0.915 0.337 0.337
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127877398883E+03 0.57083E-01 -0.54875E+01 144 0.209E+01 0.139E+01
DAV: 2 -0.154078904188E+03 -0.26202E+02 -0.13838E+02 180 0.908E+00 0.361E+01
DAV: 3 -0.144829655672E+03 0.92492E+01 -0.20593E+02 171 0.714E+00 0.277E+01
DAV: 4 -0.140356985040E+03 0.44727E+01 -0.71593E+01 180 0.632E+00 0.215E+01
DAV: 5 -0.134447167262E+03 0.59098E+01 -0.17347E+01 162 0.300E+00 0.190E+01
DAV: 6 -0.132399362942E+03 0.20478E+01 -0.19529E+00 189 0.106E+00 0.153E+01
DAV: 7 -0.132061367162E+03 0.33800E+00 -0.49806E-01 153 0.350E-01 0.149E+01
DAV: 8 -0.132828358399E+03 -0.76699E+00 -0.58116E+00 180 0.112E+00 0.306E+01
DAV: 9 -0.132530605774E+03 0.29775E+00 -0.42127E+00 162 0.112E+00 0.317E+01
DAV: 10 -0.129645046201E+03 0.28856E+01 -0.23701E+00 162 0.101E+00 0.271E+01
DAV: 11 -0.128167928997E+03 0.14771E+01 -0.73256E-01 171 0.679E-01 0.140E+01
DAV: 12 -0.127967532557E+03 0.20040E+00 -0.30820E+00 180 0.639E-01 0.113E+01
DAV: 13 -0.127433451497E+03 0.53408E+00 -0.24715E+00 162 0.926E-01 0.126E+01
DAV: 14 -0.127738581962E+03 -0.30513E+00 -0.13183E+00 180 0.768E-01 0.158E+01
DAV: 15 -0.127463967021E+03 0.27461E+00 -0.24774E+00 189 0.722E-01 0.132E+01
DAV: 16 -0.126967260523E+03 0.49671E+00 -0.32701E-01 162 0.428E-01 0.916E+00
DAV: 17 -0.126799215959E+03 0.16804E+00 -0.50920E-01 171 0.322E-01 0.665E+00
DAV: 18 -0.126943567087E+03 -0.14435E+00 -0.12188E+00 162 0.480E-01 0.877E+00
DAV: 19 -0.126861611469E+03 0.81956E-01 -0.21029E+00 162 0.500E-01 0.129E+01
DAV: 20 -0.126850619575E+03 0.10992E-01 -0.59002E-02 162 0.352E-01 0.136E+01
DAV: 21 -0.126844714109E+03 0.59055E-02 -0.12591E-01 189 0.148E-01 0.127E+01
DAV: 22 -0.126743872238E+03 0.10084E+00 -0.32586E-01 180 0.216E-01 0.554E+00
DAV: 23 -0.126899948338E+03 -0.15608E+00 -0.32106E-01 180 0.362E-01 0.985E+00
DAV: 24 -0.126775935440E+03 0.12401E+00 -0.28743E-01 162 0.361E-01 0.788E+00
DAV: 25 -0.126739094676E+03 0.36841E-01 -0.16537E-01 189 0.249E-01 0.645E+00
DAV: 26 -0.126790218595E+03 -0.51124E-01 -0.35938E-01 180 0.280E-01 0.731E+00
DAV: 27 -0.126700497633E+03 0.89721E-01 -0.48320E-01 162 0.282E-01 0.305E+00
DAV: 28 -0.126762919351E+03 -0.62422E-01 -0.44555E-01 189 0.246E-01 0.632E+00
DAV: 29 -0.126728241086E+03 0.34678E-01 -0.36148E-02 162 0.181E-01 0.537E+00
DAV: 30 -0.126687046050E+03 0.41195E-01 -0.11982E-01 162 0.132E-01 0.503E-01
DAV: 31 -0.126709768454E+03 -0.22722E-01 -0.21681E-02 162 0.142E-01 0.204E+00
DAV: 32 -0.126705141855E+03 0.46266E-02 -0.39020E-02 162 0.827E-02 0.797E-01
DAV: 33 -0.126707004599E+03 -0.18627E-02 -0.28318E-03 162 0.100E-01 0.398E-01
DAV: 34 -0.126707796609E+03 -0.79201E-03 -0.25297E-03 171 0.398E-02 0.831E-01
DAV: 35 -0.126706722865E+03 0.10737E-02 -0.93733E-04 153 0.332E-02 0.449E-01
DAV: 36 -0.126706775419E+03 -0.52554E-04 -0.22782E-04 153 0.176E-02 0.307E-01
DAV: 37 -0.126707060372E+03 -0.28495E-03 -0.13827E-04 126 0.168E-02 0.247E-01
DAV: 38 -0.126707260717E+03 -0.20035E-03 -0.18492E-04 117 0.113E-02 0.392E-01
DAV: 39 -0.126707023068E+03 0.23765E-03 -0.21236E-04 99 0.948E-03 0.167E-01
DAV: 40 -0.126707168270E+03 -0.14520E-03 -0.20156E-04 117 0.142E-02 0.779E-02
DAV: 41 -0.126707209818E+03 -0.41547E-04 -0.18002E-05 126 0.139E-02 0.702E-02
DAV: 42 -0.126707212442E+03 -0.26241E-05 -0.48961E-05 99 0.452E-03
31 F= -.12670721E+03 E0= -.12647432E+03 d E =0.122728E+01
BRION: g(F)= 0.101E+03 g(S)= 0.000E+00 retain N= 7 mean eig=*****
eig: 495.795 86.776 86.776 0.302 0.302 32.760 24.830
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.677958220037E+03 0.80467E+03 -0.17058E+03 216 0.772E+01 0.263E+02
DAV: 2 0.640664013196E+03 -0.37294E+02 -0.36400E+02 153 0.300E+01 0.168E+02
DAV: 3 0.389932412758E+03 -0.25073E+03 -0.22736E+03 198 0.409E+01 0.723E+01
DAV: 4 0.586960458536E+03 0.19703E+03 -0.35314E+02 162 0.265E+01 0.423E+01
DAV: 5 0.613504812040E+03 0.26544E+02 -0.12313E+02 189 0.129E+01 0.437E+01
DAV: 6 0.638833521915E+03 0.25329E+02 -0.89932E+01 162 0.816E+00 0.258E+01
DAV: 7 0.647012609646E+03 0.81791E+01 -0.76106E+01 171 0.461E+00 0.227E+01
DAV: 8 0.652887817151E+03 0.58752E+01 -0.12920E+01 189 0.195E+00 0.235E+01
DAV: 9 0.655541522577E+03 0.26537E+01 -0.13054E+01 162 0.262E+00 0.206E+01
DAV: 10 0.654391846838E+03 -0.11497E+01 -0.10592E+01 171 0.262E+00 0.319E+01
DAV: 11 0.656089360693E+03 0.16975E+01 -0.87137E+01 162 0.227E+00 0.182E+01
DAV: 12 0.659432941425E+03 0.33436E+01 -0.52458E+00 171 0.192E+00 0.191E+01
DAV: 13 0.660044144751E+03 0.61120E+00 -0.52438E+00 180 0.180E+00 0.290E+01
DAV: 14 0.656736373292E+03 -0.33078E+01 -0.30262E+01 171 0.313E+00 0.182E+01
DAV: 15 0.655600807001E+03 -0.11356E+01 -0.57722E+00 171 0.174E+00 0.265E+01
DAV: 16 0.658316165182E+03 0.27154E+01 -0.25799E+00 162 0.108E+00 0.188E+01
DAV: 17 0.659458863697E+03 0.11427E+01 -0.24625E+00 162 0.847E-01 0.154E+01
DAV: 18 0.659542482628E+03 0.83619E-01 -0.51857E-01 207 0.590E-01 0.151E+01
DAV: 19 0.659402583150E+03 -0.13990E+00 -0.16030E+00 171 0.614E-01 0.148E+01
DAV: 20 0.660515166235E+03 0.11126E+01 -0.44928E+00 171 0.120E+00 0.188E+01
DAV: 21 0.661130657518E+03 0.61549E+00 -0.11718E+00 180 0.696E-01 0.125E+01
DAV: 22 0.661044359619E+03 -0.86298E-01 -0.68425E-01 162 0.420E-01 0.135E+01
DAV: 23 0.660418883612E+03 -0.62548E+00 -0.25940E+00 180 0.652E-01 0.173E+01
DAV: 24 0.660693767923E+03 0.27488E+00 -0.38123E-01 162 0.426E-01 0.144E+01
DAV: 25 0.661178560897E+03 0.48479E+00 -0.95303E-01 180 0.447E-01 0.133E+01
DAV: 26 0.661216075296E+03 0.37514E-01 -0.61064E-03 162 0.260E-01 0.133E+01
DAV: 27 0.661166157606E+03 -0.49918E-01 -0.82998E-03 171 0.661E-02 0.135E+01
DAV: 28 0.661187650166E+03 0.21493E-01 -0.16131E-03 162 0.425E-02 0.133E+01
DAV: 29 0.661190642217E+03 0.29921E-02 -0.16241E-01 162 0.211E-01 0.121E+01
DAV: 30 0.661001102120E+03 -0.18954E+00 -0.76439E-01 162 0.348E-01 0.129E+01
DAV: 31 0.661023339546E+03 0.22237E-01 -0.34121E-03 162 0.212E-01 0.129E+01
DAV: 32 0.661045323387E+03 0.21984E-01 -0.10728E-03 180 0.538E-02 0.128E+01
DAV: 33 0.661024773625E+03 -0.20550E-01 -0.93185E-04 162 0.316E-02 0.130E+01
DAV: 34 0.661489793666E+03 0.46502E+00 -0.25818E-01 171 0.333E-01 0.108E+01
DAV: 35 0.661491932440E+03 0.21388E-02 -0.68121E-03 180 0.172E-01 0.110E+01
DAV: 36 0.661723418572E+03 0.23149E+00 -0.14775E+00 180 0.637E-01 0.112E+01
DAV: 37 0.661823259796E+03 0.99841E-01 -0.20026E-01 162 0.481E-01 0.871E+00
DAV: 38 0.661880359327E+03 0.57100E-01 -0.23144E-01 189 0.488E-01 0.951E+00
DAV: 39 0.661928993003E+03 0.48634E-01 -0.36493E-02 162 0.272E-01 0.939E+00
DAV: 40 0.662189612383E+03 0.26062E+00 -0.84544E-02 171 0.145E-01 0.651E+00
DAV: 41 0.662180955258E+03 -0.86571E-02 -0.76272E-04 153 0.107E-01 0.639E+00
DAV: 42 0.662186720897E+03 0.57656E-02 -0.18978E-03 189 0.343E-02 0.622E+00
DAV: 43 0.662183524736E+03 -0.31962E-02 -0.15726E-04 144 0.243E-02 0.621E+00
DAV: 44 0.662127973002E+03 -0.55552E-01 -0.13648E-02 171 0.541E-02 0.745E+00
DAV: 45 0.662218427124E+03 0.90454E-01 -0.46994E-02 162 0.128E-01 0.511E+00
DAV: 46 0.662248334882E+03 0.29908E-01 -0.53776E-02 180 0.166E-01 0.353E+00
DAV: 47 0.662140099539E+03 -0.10824E+00 -0.64891E-01 171 0.216E-01 0.835E+00
DAV: 48 0.662244366084E+03 0.10427E+00 -0.31521E-01 162 0.246E-01 0.409E+00
DAV: 49 0.662250163209E+03 0.57971E-02 -0.33312E-02 162 0.166E-01 0.519E+00
DAV: 50 0.662262468934E+03 0.12306E-01 -0.26901E-01 180 0.211E-01 0.418E+00
DAV: 51 0.662243302987E+03 -0.19166E-01 -0.27286E-01 162 0.266E-01 0.218E+00
DAV: 52 0.662246325909E+03 0.30229E-02 -0.56708E-02 171 0.147E-01 0.157E+00
DAV: 53 0.662247043469E+03 0.71756E-03 -0.45322E-03 153 0.827E-02 0.156E+00
DAV: 54 0.662245966642E+03 -0.10768E-02 -0.24411E-02 198 0.852E-02 0.148E+00
DAV: 55 0.662244703157E+03 -0.12635E-02 -0.62551E-03 153 0.888E-02 0.624E-01
DAV: 56 0.662236537294E+03 -0.81659E-02 -0.14744E-02 189 0.665E-02 0.202E+00
DAV: 57 0.662242568324E+03 0.60310E-02 -0.13938E-02 153 0.702E-02 0.582E-01
DAV: 58 0.662240781732E+03 -0.17866E-02 -0.20562E-03 153 0.526E-02 0.461E-01
DAV: 59 0.662240336977E+03 -0.44475E-03 -0.36712E-04 153 0.286E-02 0.371E-01
DAV: 60 0.662240052620E+03 -0.28436E-03 -0.73851E-04 171 0.226E-02 0.301E-01
DAV: 61 0.662239937745E+03 -0.11488E-03 -0.39716E-04 162 0.258E-02 0.190E-01
DAV: 62 0.662239844797E+03 -0.92948E-04 -0.31117E-04 171 0.186E-02 0.212E-01
DAV: 63 0.662239918496E+03 0.73698E-04 -0.72229E-05 171 0.198E-02 0.149E-01
DAV: 64 0.662239833495E+03 -0.85000E-04 -0.18326E-04 162 0.144E-02 0.162E-01
DAV: 65 0.662239772631E+03 -0.60864E-04 -0.69050E-05 153 0.163E-02 0.648E-02
DAV: 66 0.662239744771E+03 -0.27860E-04 -0.42887E-05 144 0.114E-02 0.328E-02
DAV: 67 0.662239725235E+03 -0.19536E-04 -0.84162E-06 99 0.746E-03 0.120E-02
DAV: 68 0.662239718369E+03 -0.68659E-05 -0.33766E-06 99 0.536E-03
32 F= 0.66223972E+03 E0= 0.66245246E+03 d E =0.788947E+03
BRION: g(F)= 0.318E+07 g(S)= 0.000E+00 retain N= 8 mean eig=90.97
eig: 495.896 86.816 86.816 32.812 24.820 0.302 0.302 0.002
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.138702943163E+03 -0.80094E+03 -0.21033E+03 180 0.569E+01 0.203E+02
DAV: 2 -0.136797562413E+03 0.19054E+01 -0.88005E+01 162 0.124E+01 0.137E+02
DAV: 3 -0.330864567389E+03 -0.19407E+03 -0.13296E+03 180 0.334E+01 0.586E+01
DAV: 4 -0.235082518818E+03 0.95782E+02 -0.51526E+02 162 0.250E+01 0.451E+01
DAV: 5 -0.181794127644E+03 0.53288E+02 -0.73929E+01 162 0.129E+01 0.320E+01
DAV: 6 -0.169601593295E+03 0.12193E+02 -0.67040E+01 180 0.465E+00 0.269E+01
DAV: 7 -0.160416470297E+03 0.91851E+01 -0.32029E+01 162 0.286E+00 0.267E+01
DAV: 8 -0.157595813434E+03 0.28207E+01 -0.73191E+01 162 0.267E+00 0.397E+01
DAV: 9 -0.146781874131E+03 0.10814E+02 -0.21267E+01 153 0.358E+00 0.308E+01
DAV: 10 -0.140193657420E+03 0.65882E+01 -0.93325E+01 171 0.444E+00 0.198E+01
DAV: 11 -0.136582892909E+03 0.36108E+01 -0.23056E+01 162 0.279E+00 0.213E+01
DAV: 12 -0.134990617430E+03 0.15923E+01 -0.15168E+01 171 0.168E+00 0.174E+01
DAV: 13 -0.134842425377E+03 0.14819E+00 -0.12949E+01 171 0.162E+00 0.318E+01
DAV: 14 -0.133377979917E+03 0.14644E+01 -0.29990E+00 180 0.970E-01 0.300E+01
DAV: 15 -0.130266875696E+03 0.31111E+01 -0.10119E+01 162 0.211E+00 0.189E+01
DAV: 16 -0.130990680720E+03 -0.72381E+00 -0.24190E+01 171 0.255E+00 0.230E+01
DAV: 17 -0.131093502347E+03 -0.10282E+00 -0.99430E+00 162 0.144E+00 0.180E+01
DAV: 18 -0.130348664585E+03 0.74484E+00 -0.72549E-01 171 0.711E-01 0.163E+01
DAV: 19 -0.130115194560E+03 0.23347E+00 -0.34973E-01 171 0.301E-01 0.153E+01
DAV: 20 -0.128752593002E+03 0.13626E+01 -0.23908E+00 171 0.958E-01 0.131E+01
DAV: 21 -0.128848680385E+03 -0.96087E-01 -0.71162E-01 171 0.491E-01 0.137E+01
DAV: 22 -0.130130782185E+03 -0.12821E+01 -0.26892E+00 180 0.963E-01 0.158E+01
DAV: 23 -0.130495380291E+03 -0.36460E+00 -0.31251E+00 180 0.143E+00 0.272E+01
DAV: 24 -0.129496876185E+03 0.99850E+00 -0.11812E+01 162 0.119E+00 0.190E+01
DAV: 25 -0.128127515887E+03 0.13694E+01 -0.79422E+00 162 0.951E-01 0.106E+01
DAV: 26 -0.127761513792E+03 0.36600E+00 -0.52873E-01 171 0.573E-01 0.801E+00
DAV: 27 -0.127891901162E+03 -0.13039E+00 -0.66797E-01 162 0.350E-01 0.829E+00
DAV: 28 -0.127741896775E+03 0.15000E+00 -0.11912E-01 162 0.233E-01 0.705E+00
DAV: 29 -0.127706041347E+03 0.35855E-01 -0.74589E-01 162 0.437E-01 0.111E+01
DAV: 30 -0.127445665889E+03 0.26038E+00 -0.63429E-01 171 0.291E-01 0.827E+00
DAV: 31 -0.127554812490E+03 -0.10915E+00 -0.53178E-02 162 0.260E-01 0.997E+00
DAV: 32 -0.127421622201E+03 0.13319E+00 -0.11275E+00 189 0.460E-01 0.933E+00
DAV: 33 -0.127366508860E+03 0.55113E-01 -0.33531E-01 162 0.363E-01 0.738E+00
DAV: 34 -0.127358426067E+03 0.80828E-02 -0.27134E-01 180 0.265E-01 0.715E+00
DAV: 35 -0.127299174774E+03 0.59251E-01 -0.14924E-01 180 0.228E-01 0.407E+00
DAV: 36 -0.127351734860E+03 -0.52560E-01 -0.53484E-01 189 0.340E-01 0.651E+00
DAV: 37 -0.127344481275E+03 0.72536E-02 -0.41000E-02 162 0.292E-01 0.837E+00
DAV: 38 -0.127327629403E+03 0.16852E-01 -0.16763E-03 162 0.102E-01 0.874E+00
DAV: 39 -0.127271336828E+03 0.56293E-01 -0.21625E-01 180 0.130E-01 0.282E+00
DAV: 40 -0.127321520982E+03 -0.50184E-01 -0.26789E-01 180 0.287E-01 0.448E+00
DAV: 41 -0.127332765049E+03 -0.11244E-01 -0.61592E-01 189 0.307E-01 0.587E+00
DAV: 42 -0.127326448800E+03 0.63162E-02 -0.15129E-01 180 0.266E-01 0.455E+00
DAV: 43 -0.127303129039E+03 0.23320E-01 -0.23885E-01 171 0.177E-01 0.463E+00
DAV: 44 -0.127292893520E+03 0.10236E-01 -0.19986E-02 171 0.126E-01 0.356E+00
DAV: 45 -0.127291906939E+03 0.98658E-03 -0.77487E-02 180 0.126E-01 0.116E+00
DAV: 46 -0.127302229165E+03 -0.10322E-01 -0.19733E-02 162 0.158E-01 0.136E+00
DAV: 47 -0.127301926155E+03 0.30301E-03 -0.11870E-02 162 0.761E-02 0.692E-01
DAV: 48 -0.127303433173E+03 -0.15070E-02 -0.17309E-03 162 0.790E-02 0.866E-01
DAV: 49 -0.127303803747E+03 -0.37057E-03 -0.57729E-03 162 0.422E-02 0.847E-01
DAV: 50 -0.127303257755E+03 0.54599E-03 -0.14322E-03 162 0.589E-02 0.426E-01
DAV: 51 -0.127303644746E+03 -0.38699E-03 -0.95666E-04 180 0.264E-02 0.338E-01
DAV: 52 -0.127303786338E+03 -0.14159E-03 -0.69133E-04 162 0.326E-02 0.162E-01
DAV: 53 -0.127304015707E+03 -0.22937E-03 -0.17594E-04 153 0.238E-02 0.101E-01
DAV: 54 -0.127304096584E+03 -0.80877E-04 -0.57005E-05 117 0.121E-02 0.509E-02
DAV: 55 -0.127304148509E+03 -0.51925E-04 -0.35991E-05 126 0.598E-03 0.544E-02
DAV: 56 -0.127304170107E+03 -0.21598E-04 -0.14876E-05 99 0.532E-03 0.522E-02
DAV: 57 -0.127304179260E+03 -0.91530E-05 -0.22410E-05 99 0.388E-03
33 F= -.12730418E+03 E0= -.12707908E+03 d E =-.789544E+03
BRION: g(F)= 0.103E+03 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.002
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.914790380355E+02 0.35825E+02 -0.38249E+03 171 0.103E+02 0.400E+01
DAV: 2 -0.200787052338E+03 -0.10931E+03 -0.71690E+02 162 0.271E+01 0.555E+01
DAV: 3 -0.151744089213E+03 0.49043E+02 -0.37282E+02 189 0.269E+01 0.456E+01
DAV: 4 -0.130170433158E+03 0.21574E+02 -0.64438E+01 180 0.104E+01 0.341E+01
DAV: 5 -0.120081472231E+03 0.10089E+02 -0.20163E+01 180 0.671E+00 0.315E+01
DAV: 6 -0.117113334237E+03 0.29681E+01 -0.11726E+01 189 0.264E+00 0.292E+01
DAV: 7 -0.115284591020E+03 0.18287E+01 -0.58255E+00 171 0.265E+00 0.366E+01
DAV: 8 -0.110675079387E+03 0.46095E+01 -0.15350E+01 162 0.230E+00 0.282E+01
DAV: 9 -0.108759823338E+03 0.19153E+01 -0.62859E+00 171 0.191E+00 0.253E+01
DAV: 10 -0.107659768106E+03 0.11001E+01 -0.40525E+00 189 0.206E+00 0.186E+01
DAV: 11 -0.111180375039E+03 -0.35206E+01 -0.24357E+01 171 0.242E+00 0.255E+01
DAV: 12 -0.109567958007E+03 0.16124E+01 -0.65663E+00 171 0.168E+00 0.241E+01
DAV: 13 -0.107999404585E+03 0.15686E+01 -0.74504E+00 171 0.124E+00 0.182E+01
DAV: 14 -0.107940952018E+03 0.58453E-01 -0.43990E+00 180 0.129E+00 0.201E+01
DAV: 15 -0.107105314998E+03 0.83564E+00 -0.22276E+00 189 0.118E+00 0.141E+01
DAV: 16 -0.107764375655E+03 -0.65906E+00 -0.32601E+00 189 0.122E+00 0.237E+01
DAV: 17 -0.107409426066E+03 0.35495E+00 -0.36312E+00 198 0.150E+00 0.177E+01
DAV: 18 -0.107145801700E+03 0.26362E+00 -0.11658E+00 171 0.904E-01 0.149E+01
DAV: 19 -0.107087878590E+03 0.57923E-01 -0.15289E+00 180 0.659E-01 0.120E+01
DAV: 20 -0.107282199697E+03 -0.19432E+00 -0.24583E+00 189 0.903E-01 0.127E+01
DAV: 21 -0.107533838565E+03 -0.25164E+00 -0.12273E+00 189 0.958E-01 0.210E+01
DAV: 22 -0.107057097710E+03 0.47674E+00 -0.79297E-01 162 0.628E-01 0.167E+01
DAV: 23 -0.106905626739E+03 0.15147E+00 -0.80221E-01 180 0.552E-01 0.717E+00
DAV: 24 -0.107716454187E+03 -0.81083E+00 -0.16360E+00 180 0.792E-01 0.174E+01
DAV: 25 -0.107116460173E+03 0.59999E+00 -0.20727E-01 162 0.490E-01 0.114E+01
DAV: 26 -0.106980767573E+03 0.13569E+00 -0.12778E-01 171 0.239E-01 0.812E+00
DAV: 27 -0.106949290742E+03 0.31477E-01 -0.37122E-01 189 0.312E-01 0.630E+00
DAV: 28 -0.107007163663E+03 -0.57873E-01 -0.50995E-01 162 0.372E-01 0.672E+00
DAV: 29 -0.106918457647E+03 0.88706E-01 -0.13082E-01 171 0.270E-01 0.158E+00
DAV: 30 -0.106939539823E+03 -0.21082E-01 -0.44262E-02 162 0.213E-01 0.262E+00
DAV: 31 -0.106931401999E+03 0.81378E-02 -0.23579E-02 162 0.172E-01 0.166E+00
DAV: 32 -0.106933190940E+03 -0.17889E-02 -0.23508E-02 162 0.135E-01 0.888E-01
DAV: 33 -0.106932860121E+03 0.33082E-03 -0.45593E-03 171 0.990E-02 0.515E-01
DAV: 34 -0.106934633647E+03 -0.17735E-02 -0.44515E-03 162 0.726E-02 0.653E-01
DAV: 35 -0.106935305854E+03 -0.67221E-03 -0.11674E-03 162 0.514E-02 0.774E-01
DAV: 36 -0.106934498795E+03 0.80706E-03 -0.13184E-03 171 0.328E-02 0.314E-01
DAV: 37 -0.106934932123E+03 -0.43333E-03 -0.37364E-04 153 0.314E-02 0.153E-01
DAV: 38 -0.106935223596E+03 -0.29147E-03 -0.15156E-04 153 0.264E-02 0.141E-01
DAV: 39 -0.106935277885E+03 -0.54289E-04 -0.19549E-04 108 0.128E-02 0.121E-01
DAV: 40 -0.106935362153E+03 -0.84268E-04 -0.12950E-04 126 0.133E-02 0.155E-01
DAV: 41 -0.106935390378E+03 -0.28226E-04 -0.87704E-05 108 0.114E-02 0.130E-01
DAV: 42 -0.106935408140E+03 -0.17762E-04 -0.87101E-05 99 0.101E-02 0.573E-02
DAV: 43 -0.106935453848E+03 -0.45708E-04 -0.82388E-06 99 0.976E-03 0.442E-02
DAV: 44 -0.106935476176E+03 -0.22329E-04 -0.25812E-05 99 0.500E-03 0.511E-02
DAV: 45 -0.106935489758E+03 -0.13581E-04 -0.84775E-06 99 0.620E-03 0.133E-02
DAV: 46 -0.106935499683E+03 -0.99256E-05 -0.36291E-06 99 0.354E-03
34 F= -.10693550E+03 E0= -.10675910E+03 d E =0.203687E+02
BRION: g(F)= 0.189E+03 g(S)= 0.000E+00 retain N= 2 mean eig= 0.18
eig: 0.002 0.362
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.958245821804E+02 0.11111E+02 -0.11964E+03 162 0.713E+01 0.448E+01
DAV: 2 -0.129348929638E+03 -0.33524E+02 -0.23848E+02 171 0.242E+01 0.454E+01
DAV: 3 -0.127274925806E+03 0.20740E+01 -0.20171E+02 162 0.149E+01 0.400E+01
DAV: 4 -0.106719504634E+03 0.20555E+02 -0.14507E+02 153 0.109E+01 0.314E+01
DAV: 5 -0.101372526102E+03 0.53470E+01 -0.69239E+01 171 0.517E+00 0.282E+01
DAV: 6 -0.967214748787E+02 0.46511E+01 -0.91178E+00 180 0.340E+00 0.249E+01
DAV: 7 -0.101794281818E+03 -0.50728E+01 -0.26165E+01 207 0.421E+00 0.354E+01
DAV: 8 -0.961840831490E+02 0.56102E+01 -0.26799E+01 180 0.286E+00 0.301E+01
DAV: 9 -0.965225381945E+02 -0.33846E+00 -0.17427E+01 162 0.214E+00 0.255E+01
DAV: 10 -0.967035372282E+02 -0.18100E+00 -0.42665E+00 189 0.238E+00 0.238E+01
DAV: 11 -0.965509721137E+02 0.15257E+00 -0.47409E+00 171 0.136E+00 0.201E+01
DAV: 12 -0.969449132320E+02 -0.39394E+00 -0.10006E+01 180 0.150E+00 0.197E+01
DAV: 13 -0.969360822362E+02 0.88310E-02 -0.14554E+01 180 0.228E+00 0.266E+01
DAV: 14 -0.958530952090E+02 0.10830E+01 -0.23843E-01 162 0.916E-01 0.254E+01
DAV: 15 -0.951657692875E+02 0.68733E+00 -0.32911E+00 198 0.625E-01 0.192E+01
DAV: 16 -0.960427539376E+02 -0.87698E+00 -0.75939E+00 171 0.108E+00 0.240E+01
DAV: 17 -0.955063682290E+02 0.53639E+00 -0.92846E-01 162 0.771E-01 0.230E+01
DAV: 18 -0.947132243049E+02 0.79314E+00 -0.32464E-01 162 0.469E-01 0.207E+01
DAV: 19 -0.945094917125E+02 0.20373E+00 -0.18391E-01 180 0.328E-01 0.211E+01
DAV: 20 -0.942209481733E+02 0.28854E+00 -0.39295E-01 180 0.299E-01 0.185E+01
DAV: 21 -0.936727855351E+02 0.54816E+00 -0.70789E-01 180 0.456E-01 0.131E+01
DAV: 22 -0.936117405016E+02 0.61045E-01 -0.11373E-01 153 0.364E-01 0.122E+01
DAV: 23 -0.935405129901E+02 0.71228E-01 -0.42612E-01 180 0.239E-01 0.107E+01
DAV: 24 -0.935083613170E+02 0.32152E-01 -0.20932E-01 180 0.273E-01 0.955E+00
DAV: 25 -0.934288246555E+02 0.79537E-01 -0.23170E-01 189 0.319E-01 0.664E+00
DAV: 26 -0.934272005923E+02 0.16241E-02 -0.56429E-01 189 0.405E-01 0.608E+00
DAV: 27 -0.934382830475E+02 -0.11082E-01 -0.12845E-01 162 0.383E-01 0.597E+00
DAV: 28 -0.934181950447E+02 0.20088E-01 -0.60174E-03 162 0.206E-01 0.502E+00
DAV: 29 -0.933906380474E+02 0.27557E-01 -0.14869E-01 198 0.247E-01 0.396E+00
DAV: 30 -0.933900473814E+02 0.59067E-03 -0.44864E-02 162 0.278E-01 0.341E+00
DAV: 31 -0.933798509999E+02 0.10196E-01 -0.39280E-02 180 0.163E-01 0.907E-01
DAV: 32 -0.933924593564E+02 -0.12608E-01 -0.14556E-02 153 0.143E-01 0.152E+00
DAV: 33 -0.933910433448E+02 0.14160E-02 -0.88401E-03 153 0.806E-02 0.101E+00
DAV: 34 -0.933928191431E+02 -0.17758E-02 -0.11237E-02 171 0.696E-02 0.140E+00
DAV: 35 -0.933893388070E+02 0.34803E-02 -0.10741E-02 153 0.767E-02 0.496E-01
DAV: 36 -0.933911315311E+02 -0.17927E-02 -0.11473E-03 162 0.691E-02 0.864E-01
DAV: 37 -0.933903593986E+02 0.77213E-03 -0.32825E-03 153 0.551E-02 0.364E-01
DAV: 38 -0.933913902724E+02 -0.10309E-02 -0.26323E-04 153 0.580E-02 0.326E-01
DAV: 39 -0.933913324369E+02 0.57836E-04 -0.22641E-04 135 0.192E-02 0.536E-02
DAV: 40 -0.933916772775E+02 -0.34484E-03 -0.77319E-05 126 0.187E-02 0.689E-02
DAV: 41 -0.933918491930E+02 -0.17192E-03 -0.71663E-05 117 0.109E-02 0.157E-01
DAV: 42 -0.933920110810E+02 -0.16189E-03 -0.43982E-04 144 0.127E-02 0.291E-01
DAV: 43 -0.933918634727E+02 0.14761E-03 -0.94380E-05 144 0.228E-02 0.106E-01
DAV: 44 -0.933919884409E+02 -0.12497E-03 -0.25396E-05 90 0.883E-03 0.172E-02
DAV: 45 -0.933920450619E+02 -0.56621E-04 -0.79640E-06 108 0.785E-03 0.313E-02
DAV: 46 -0.933920609224E+02 -0.15861E-04 -0.62691E-06 81 0.361E-03 0.330E-02
DAV: 47 -0.933920695704E+02 -0.86480E-05 -0.87728E-06 90 0.324E-03
35 F= -.93392070E+02 E0= -.93188335E+02 d E =0.135434E+02
BRION: g(F)= 0.233E+04 g(S)= 0.000E+00 retain N= 3 mean eig= 0.36
eig: 0.002 0.890 0.195
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.125773227225E+03 -0.32381E+02 -0.12136E+03 144 0.540E+01 0.314E+01
DAV: 2 -0.179576818996E+03 -0.53804E+02 -0.41350E+02 198 0.208E+01 0.532E+01
DAV: 3 -0.129202575959E+03 0.50374E+02 -0.85673E+01 171 0.186E+01 0.333E+01
DAV: 4 -0.121691239831E+03 0.75113E+01 -0.90216E+01 198 0.126E+01 0.317E+01
DAV: 5 -0.112830647419E+03 0.88606E+01 -0.33764E+01 189 0.481E+00 0.284E+01
DAV: 6 -0.113246940041E+03 -0.41629E+00 -0.32822E+01 144 0.340E+00 0.201E+01
DAV: 7 -0.112193155689E+03 0.10538E+01 -0.86626E+00 180 0.300E+00 0.219E+01
DAV: 8 -0.111167626012E+03 0.10255E+01 -0.60640E+00 171 0.202E+00 0.183E+01
DAV: 9 -0.111311741828E+03 -0.14412E+00 -0.35743E+00 189 0.190E+00 0.209E+01
DAV: 10 -0.109807561401E+03 0.15042E+01 -0.19066E+00 162 0.169E+00 0.134E+01
DAV: 11 -0.109942241023E+03 -0.13468E+00 -0.42976E+00 171 0.126E+00 0.135E+01
DAV: 12 -0.109987657222E+03 -0.45416E-01 -0.25501E+00 180 0.965E-01 0.180E+01
DAV: 13 -0.109474870729E+03 0.51279E+00 -0.25813E+00 180 0.103E+00 0.100E+01
DAV: 14 -0.110024834065E+03 -0.54996E+00 -0.35756E+00 162 0.113E+00 0.165E+01
DAV: 15 -0.109961163173E+03 0.63671E-01 -0.39236E+00 189 0.121E+00 0.165E+01
DAV: 16 -0.109411953436E+03 0.54921E+00 -0.32467E+00 171 0.891E-01 0.117E+01
DAV: 17 -0.109237400312E+03 0.17455E+00 -0.12490E+00 180 0.661E-01 0.925E+00
DAV: 18 -0.109387296801E+03 -0.14990E+00 -0.14990E+00 207 0.664E-01 0.897E+00
DAV: 19 -0.109169292131E+03 0.21800E+00 -0.71856E-01 180 0.567E-01 0.493E+00
DAV: 20 -0.109356718011E+03 -0.18743E+00 -0.14724E+00 189 0.593E-01 0.801E+00
DAV: 21 -0.109225941312E+03 0.13078E+00 -0.34789E-01 153 0.424E-01 0.798E+00
DAV: 22 -0.109186341641E+03 0.39600E-01 -0.52650E-01 198 0.480E-01 0.649E+00
DAV: 23 -0.109206804890E+03 -0.20463E-01 -0.79044E-02 144 0.428E-01 0.649E+00
DAV: 24 -0.109166045381E+03 0.40760E-01 -0.49339E-02 171 0.223E-01 0.486E+00
DAV: 25 -0.109168506938E+03 -0.24616E-02 -0.23752E-02 171 0.132E-01 0.455E+00
DAV: 26 -0.109147106235E+03 0.21401E-01 -0.23961E-02 198 0.142E-01 0.265E+00
DAV: 27 -0.109149649578E+03 -0.25433E-02 -0.14774E-02 171 0.117E-01 0.101E+00
DAV: 28 -0.109156431883E+03 -0.67823E-02 -0.66163E-03 162 0.110E-01 0.293E-01
DAV: 29 -0.109158733220E+03 -0.23013E-02 -0.45558E-04 171 0.720E-02 0.187E-01
DAV: 30 -0.109159340478E+03 -0.60726E-03 -0.16995E-04 162 0.270E-02 0.957E-02
DAV: 31 -0.109160045096E+03 -0.70462E-03 -0.33063E-04 171 0.234E-02 0.239E-01
DAV: 32 -0.109160315533E+03 -0.27044E-03 -0.46848E-04 171 0.266E-02 0.204E-01
DAV: 33 -0.109160612407E+03 -0.29687E-03 -0.13751E-04 162 0.265E-02 0.544E-02
DAV: 34 -0.109160814635E+03 -0.20223E-03 -0.49941E-05 144 0.114E-02 0.397E-02
DAV: 35 -0.109160916508E+03 -0.10187E-03 -0.27064E-05 135 0.767E-03 0.566E-02
DAV: 36 -0.109160976929E+03 -0.60422E-04 -0.37109E-05 117 0.639E-03 0.582E-02
DAV: 37 -0.109161006396E+03 -0.29466E-04 -0.13456E-05 99 0.742E-03 0.304E-02
DAV: 38 -0.109161027072E+03 -0.20676E-04 -0.47316E-06 99 0.404E-03 0.162E-02
DAV: 39 -0.109161041983E+03 -0.14911E-04 -0.38668E-06 99 0.360E-03 0.249E-02
DAV: 40 -0.109161047650E+03 -0.56670E-05 -0.35435E-06 99 0.286E-03
36 F= -.10916105E+03 E0= -.10895601E+03 d E =-.157690E+02
BRION: g(F)= 0.269E+02 g(S)= 0.000E+00 retain N= 4 mean eig=20.92
eig: 82.810 0.002 0.632 0.234
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116735856872E+03 -0.75748E+01 -0.42529E+02 144 0.512E+01 0.172E+01
DAV: 2 -0.141934753241E+03 -0.25199E+02 -0.88650E+01 189 0.148E+01 0.423E+01
DAV: 3 -0.126536638249E+03 0.15398E+02 -0.79037E+01 171 0.741E+00 0.370E+01
DAV: 4 -0.119914233073E+03 0.66224E+01 -0.11103E+02 162 0.429E+00 0.235E+01
DAV: 5 -0.114206604986E+03 0.57076E+01 -0.10101E+01 189 0.311E+00 0.152E+01
DAV: 6 -0.117293498770E+03 -0.30869E+01 -0.19811E+01 171 0.209E+00 0.273E+01
DAV: 7 -0.115179586739E+03 0.21139E+01 -0.71784E+00 180 0.186E+00 0.191E+01
DAV: 8 -0.114195297240E+03 0.98429E+00 -0.91742E+00 171 0.143E+00 0.131E+01
DAV: 9 -0.113822698551E+03 0.37260E+00 -0.19954E+00 162 0.103E+00 0.209E+01
DAV: 10 -0.113334054642E+03 0.48864E+00 -0.84465E-01 171 0.664E-01 0.137E+01
DAV: 11 -0.113246786492E+03 0.87268E-01 -0.47174E-01 171 0.429E-01 0.161E+01
DAV: 12 -0.112999636765E+03 0.24715E+00 -0.13995E+00 180 0.425E-01 0.907E+00
DAV: 13 -0.112958291938E+03 0.41345E-01 -0.20232E+00 171 0.680E-01 0.828E+00
DAV: 14 -0.113161841824E+03 -0.20355E+00 -0.13104E+00 207 0.846E-01 0.115E+01
DAV: 15 -0.112945728736E+03 0.21611E+00 -0.22793E+00 171 0.683E-01 0.930E+00
DAV: 16 -0.112853919269E+03 0.91809E-01 -0.62558E-01 180 0.651E-01 0.945E+00
DAV: 17 -0.112719233934E+03 0.13469E+00 -0.76045E-01 180 0.517E-01 0.431E+00
DAV: 18 -0.112919849298E+03 -0.20062E+00 -0.83009E-01 171 0.483E-01 0.100E+01
DAV: 19 -0.112795135451E+03 0.12471E+00 -0.39706E-01 171 0.418E-01 0.864E+00
DAV: 20 -0.112757314533E+03 0.37821E-01 -0.35114E-01 171 0.300E-01 0.718E+00
DAV: 21 -0.112754526573E+03 0.27880E-02 -0.20944E-01 171 0.303E-01 0.677E+00
DAV: 22 -0.112699912172E+03 0.54614E-01 -0.53085E-02 180 0.213E-01 0.463E+00
DAV: 23 -0.112689858588E+03 0.10054E-01 -0.68222E-02 180 0.208E-01 0.171E+00
DAV: 24 -0.112706952110E+03 -0.17094E-01 -0.40976E-02 153 0.220E-01 0.173E+00
DAV: 25 -0.112703849727E+03 0.31024E-02 -0.13300E-02 144 0.128E-01 0.198E+00
DAV: 26 -0.112699862833E+03 0.39869E-02 -0.10828E-02 162 0.118E-01 0.688E-01
DAV: 27 -0.112701634264E+03 -0.17714E-02 -0.30007E-03 171 0.972E-02 0.240E-01
DAV: 28 -0.112702728213E+03 -0.10939E-02 -0.10441E-03 162 0.596E-02 0.567E-01
DAV: 29 -0.112702049630E+03 0.67858E-03 -0.87140E-04 162 0.456E-02 0.212E-01
DAV: 30 -0.112702479794E+03 -0.43016E-03 -0.34742E-04 153 0.309E-02 0.160E-01
DAV: 31 -0.112702676420E+03 -0.19663E-03 -0.17518E-04 144 0.231E-02 0.292E-01
DAV: 32 -0.112702629387E+03 0.47033E-04 -0.28475E-04 153 0.204E-02 0.114E-01
DAV: 33 -0.112702753283E+03 -0.12390E-03 -0.31677E-05 135 0.193E-02 0.114E-01
DAV: 34 -0.112702823994E+03 -0.70710E-04 -0.12127E-04 108 0.954E-03 0.147E-01
DAV: 35 -0.112702859269E+03 -0.35275E-04 -0.76683E-05 135 0.135E-02 0.648E-02
DAV: 36 -0.112702917188E+03 -0.57920E-04 -0.14007E-05 108 0.107E-02 0.578E-02
DAV: 37 -0.112702948993E+03 -0.31805E-04 -0.15061E-05 90 0.526E-03 0.222E-02
DAV: 38 -0.112702976384E+03 -0.27391E-04 -0.60950E-06 99 0.536E-03 0.173E-02
DAV: 39 -0.112702990719E+03 -0.14335E-04 -0.21980E-06 99 0.340E-03 0.195E-02
DAV: 40 -0.112702997432E+03 -0.67127E-05 -0.18248E-06 99 0.245E-03
37 F= -.11270300E+03 E0= -.11252498E+03 d E =-.354195E+01
BRION: g(F)= 0.396E+02 g(S)= 0.000E+00 retain N= 5 mean eig=19.96
eig: 98.667 0.704 0.002 0.223 0.223
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.120933343008E+03 -0.82304E+01 -0.15270E+02 144 0.262E+01 0.170E+01
DAV: 2 -0.147395020341E+03 -0.26462E+02 -0.12661E+02 189 0.113E+01 0.434E+01
DAV: 3 -0.136321294386E+03 0.11074E+02 -0.96567E+01 162 0.832E+00 0.343E+01
DAV: 4 -0.128093123881E+03 0.82282E+01 -0.84934E+01 153 0.703E+00 0.263E+01
DAV: 5 -0.121684901092E+03 0.64082E+01 -0.15499E+01 153 0.396E+00 0.252E+01
DAV: 6 -0.118080873535E+03 0.36040E+01 -0.65280E+00 162 0.184E+00 0.176E+01
DAV: 7 -0.117423082258E+03 0.65779E+00 -0.12296E+00 180 0.848E-01 0.153E+01
DAV: 8 -0.117418933608E+03 0.41486E-02 -0.58950E+00 171 0.119E+00 0.210E+01
DAV: 9 -0.115446757748E+03 0.19722E+01 -0.34365E+00 171 0.136E+00 0.121E+01
DAV: 10 -0.115050673368E+03 0.39608E+00 -0.14588E+00 189 0.837E-01 0.969E+00
DAV: 11 -0.114489452594E+03 0.56122E+00 -0.20383E+00 189 0.103E+00 0.205E+01
DAV: 12 -0.114076825305E+03 0.41263E+00 -0.79318E-01 162 0.675E-01 0.928E+00
DAV: 13 -0.113897819397E+03 0.17901E+00 -0.28112E+00 180 0.884E-01 0.791E+00
DAV: 14 -0.114033277180E+03 -0.13546E+00 -0.16009E+00 180 0.765E-01 0.110E+01
DAV: 15 -0.113875892116E+03 0.15739E+00 -0.24246E+00 198 0.694E-01 0.839E+00
DAV: 16 -0.113887390449E+03 -0.11498E-01 -0.13006E+00 189 0.643E-01 0.875E+00
DAV: 17 -0.114522482093E+03 -0.63509E+00 -0.19767E+00 198 0.747E-01 0.128E+01
DAV: 18 -0.114091156881E+03 0.43133E+00 -0.11591E-01 153 0.366E-01 0.105E+01
DAV: 19 -0.113747370211E+03 0.34379E+00 -0.12413E+00 189 0.384E-01 0.484E+00
DAV: 20 -0.113808106380E+03 -0.60736E-01 -0.56253E-01 189 0.446E-01 0.581E+00
DAV: 21 -0.113768934165E+03 0.39172E-01 -0.65553E-01 162 0.453E-01 0.580E+00
DAV: 22 -0.113850960881E+03 -0.82027E-01 -0.32573E-01 180 0.310E-01 0.705E+00
DAV: 23 -0.113755088172E+03 0.95873E-01 -0.14361E-01 153 0.215E-01 0.371E+00
DAV: 24 -0.113739829806E+03 0.15258E-01 -0.24249E-02 162 0.134E-01 0.270E+00
DAV: 25 -0.113749039857E+03 -0.92101E-02 -0.14350E-02 162 0.953E-02 0.297E+00
DAV: 26 -0.113724161095E+03 0.24879E-01 -0.92660E-02 216 0.102E-01 0.102E+00
DAV: 27 -0.113724850926E+03 -0.68983E-03 -0.30524E-03 162 0.886E-02 0.671E-01
DAV: 28 -0.113725206295E+03 -0.35537E-03 -0.11655E-03 162 0.583E-02 0.698E-01
DAV: 29 -0.113725072081E+03 0.13421E-03 -0.70937E-04 162 0.340E-02 0.569E-01
DAV: 30 -0.113725549454E+03 -0.47737E-03 -0.10107E-03 153 0.335E-02 0.622E-01
DAV: 31 -0.113725209169E+03 0.34029E-03 -0.12248E-03 162 0.385E-02 0.244E-01
DAV: 32 -0.113725826730E+03 -0.61756E-03 -0.36943E-04 162 0.374E-02 0.109E-01
DAV: 33 -0.113726006479E+03 -0.17975E-03 -0.80970E-05 144 0.199E-02 0.206E-01
DAV: 34 -0.113725953379E+03 0.53100E-04 -0.10861E-04 108 0.118E-02 0.431E-02
DAV: 35 -0.113726069592E+03 -0.11621E-03 -0.31399E-05 108 0.120E-02 0.800E-02
DAV: 36 -0.113726085941E+03 -0.16349E-04 -0.17154E-05 99 0.766E-03 0.669E-02
DAV: 37 -0.113726099260E+03 -0.13319E-04 -0.10014E-05 99 0.484E-03 0.290E-02
DAV: 38 -0.113726125782E+03 -0.26522E-04 -0.22772E-05 99 0.487E-03 0.358E-02
DAV: 39 -0.113726135575E+03 -0.97928E-05 -0.38088E-06 99 0.426E-03
38 F= -.11372614E+03 E0= -.11352922E+03 d E =-.102314E+01
BRION: g(F)= 0.254E+02 g(S)= 0.000E+00 retain N= 6 mean eig=36.39
eig: 121.134 96.086 0.709 0.002 0.214 0.214
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.117987706575E+03 -0.42616E+01 -0.37283E+02 144 0.537E+01 0.163E+01
DAV: 2 -0.149792893848E+03 -0.31805E+02 -0.92059E+01 171 0.121E+01 0.425E+01
DAV: 3 -0.127395054863E+03 0.22398E+02 -0.94895E+01 162 0.633E+00 0.359E+01
DAV: 4 -0.119363727294E+03 0.80313E+01 -0.44661E+01 162 0.463E+00 0.242E+01
DAV: 5 -0.116690799525E+03 0.26729E+01 -0.10404E+01 171 0.310E+00 0.227E+01
DAV: 6 -0.115901436452E+03 0.78936E+00 -0.31330E+00 180 0.170E+00 0.159E+01
DAV: 7 -0.115679510912E+03 0.22193E+00 -0.75742E+00 171 0.147E+00 0.212E+01
DAV: 8 -0.115145354541E+03 0.53416E+00 -0.93472E+00 171 0.136E+00 0.151E+01
DAV: 9 -0.114759997940E+03 0.38536E+00 -0.19215E+00 162 0.819E-01 0.103E+01
DAV: 10 -0.114776062729E+03 -0.16065E-01 -0.18084E+00 171 0.858E-01 0.970E+00
DAV: 11 -0.114891104639E+03 -0.11504E+00 -0.27419E+00 180 0.785E-01 0.147E+01
DAV: 12 -0.114716880583E+03 0.17422E+00 -0.99980E-01 180 0.869E-01 0.113E+01
DAV: 13 -0.115111857642E+03 -0.39498E+00 -0.21860E+00 180 0.809E-01 0.159E+01
DAV: 14 -0.114802660370E+03 0.30920E+00 -0.87392E-01 171 0.745E-01 0.140E+01
DAV: 15 -0.114787304753E+03 0.15356E-01 -0.92643E-01 180 0.485E-01 0.137E+01
DAV: 16 -0.114530408462E+03 0.25690E+00 -0.42153E-01 162 0.423E-01 0.983E+00
DAV: 17 -0.114439148101E+03 0.91260E-01 -0.47619E-01 207 0.483E-01 0.581E+00
DAV: 18 -0.114464519455E+03 -0.25371E-01 -0.39824E-01 162 0.416E-01 0.462E+00
DAV: 19 -0.114448367245E+03 0.16152E-01 -0.10848E-01 189 0.275E-01 0.408E+00
DAV: 20 -0.114456856531E+03 -0.84893E-02 -0.36685E-02 153 0.281E-01 0.489E+00
DAV: 21 -0.114447831659E+03 0.90249E-02 -0.25838E-02 162 0.158E-01 0.491E+00
DAV: 22 -0.114441477739E+03 0.63539E-02 -0.31067E-02 189 0.121E-01 0.491E+00
DAV: 23 -0.114421352402E+03 0.20125E-01 -0.44213E-02 171 0.131E-01 0.201E+00
DAV: 24 -0.114441954575E+03 -0.20602E-01 -0.24600E-02 162 0.155E-01 0.180E+00
DAV: 25 -0.114441430018E+03 0.52456E-03 -0.88110E-03 171 0.122E-01 0.113E+00
DAV: 26 -0.114441984764E+03 -0.55475E-03 -0.25243E-03 144 0.809E-02 0.678E-01
DAV: 27 -0.114442979567E+03 -0.99480E-03 -0.11163E-03 171 0.547E-02 0.702E-01
DAV: 28 -0.114442378744E+03 0.60082E-03 -0.19723E-03 162 0.425E-02 0.268E-01
DAV: 29 -0.114443264241E+03 -0.88550E-03 -0.63410E-04 162 0.443E-02 0.197E-01
DAV: 30 -0.114443516510E+03 -0.25227E-03 -0.19858E-04 144 0.320E-02 0.172E-01
DAV: 31 -0.114443510039E+03 0.64708E-05 -0.14995E-04 117 0.133E-02 0.101E-01
DAV: 32 -0.114443639717E+03 -0.12968E-03 -0.65743E-05 117 0.126E-02 0.104E-01
DAV: 33 -0.114443698810E+03 -0.59093E-04 -0.36868E-05 117 0.124E-02 0.506E-02
DAV: 34 -0.114443744628E+03 -0.45818E-04 -0.11280E-05 90 0.803E-03 0.264E-02
DAV: 35 -0.114443772100E+03 -0.27472E-04 -0.62054E-06 90 0.481E-03 0.102E-02
DAV: 36 -0.114443793523E+03 -0.21423E-04 -0.52324E-06 90 0.397E-03 0.299E-02
DAV: 37 -0.114443798459E+03 -0.49353E-05 -0.49992E-06 99 0.354E-03
39 F= -.11444380E+03 E0= -.11427072E+03 d E =-.717663E+00
BRION: g(F)= 0.773E+02 g(S)= 0.000E+00 retain N= 7 mean eig=47.47
eig: 229.096101.447 0.920 0.002 0.167 0.321 0.321
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.120052136448E+03 -0.56083E+01 -0.37420E+02 144 0.473E+01 0.259E+01
DAV: 2 -0.170534328812E+03 -0.50482E+02 -0.13617E+02 171 0.153E+01 0.470E+01
DAV: 3 -0.141057518712E+03 0.29477E+02 -0.80590E+01 180 0.107E+01 0.333E+01
DAV: 4 -0.126803964526E+03 0.14254E+02 -0.40742E+01 171 0.766E+00 0.276E+01
DAV: 5 -0.121223876363E+03 0.55801E+01 -0.29866E+01 162 0.355E+00 0.262E+01
DAV: 6 -0.119730183186E+03 0.14937E+01 -0.14455E+01 171 0.198E+00 0.166E+01
DAV: 7 -0.117733614916E+03 0.19966E+01 -0.33611E+00 189 0.183E+00 0.151E+01
DAV: 8 -0.117346482607E+03 0.38713E+00 -0.28941E+00 171 0.163E+00 0.176E+01
DAV: 9 -0.116006590767E+03 0.13399E+01 -0.45758E+00 171 0.120E+00 0.126E+01
DAV: 10 -0.115378706442E+03 0.62788E+00 -0.17574E+00 180 0.100E+00 0.127E+01
DAV: 11 -0.114965201479E+03 0.41350E+00 -0.23510E+00 180 0.104E+00 0.108E+01
DAV: 12 -0.115297294540E+03 -0.33209E+00 -0.23491E+00 189 0.115E+00 0.139E+01
DAV: 13 -0.114792109429E+03 0.50519E+00 -0.29771E+00 153 0.852E-01 0.120E+01
DAV: 14 -0.114561373037E+03 0.23074E+00 -0.15953E+00 180 0.599E-01 0.628E+00
DAV: 15 -0.114815404053E+03 -0.25403E+00 -0.85063E-01 189 0.573E-01 0.906E+00
DAV: 16 -0.114712363698E+03 0.10304E+00 -0.23732E+00 180 0.856E-01 0.106E+01
DAV: 17 -0.114835297041E+03 -0.12293E+00 -0.42551E-01 171 0.621E-01 0.132E+01
DAV: 18 -0.114562000116E+03 0.27330E+00 -0.37059E-01 189 0.403E-01 0.876E+00
DAV: 19 -0.116642477878E+03 -0.20805E+01 -0.51925E+00 207 0.100E+00 0.169E+01
DAV: 20 -0.116889201030E+03 -0.24672E+00 -0.22383E-01 162 0.489E-01 0.183E+01
DAV: 21 -0.116899509433E+03 -0.10308E-01 -0.11844E-02 180 0.246E-01 0.187E+01
DAV: 22 -0.116921100111E+03 -0.21591E-01 -0.66448E-03 180 0.758E-02 0.184E+01
DAV: 23 -0.116819864811E+03 0.10124E+00 -0.52251E-02 180 0.100E-01 0.172E+01
DAV: 24 -0.115354152031E+03 0.14657E+01 -0.18211E-01 162 0.420E-01 0.152E+01
DAV: 25 -0.114593809822E+03 0.76034E+00 -0.99504E-01 189 0.464E-01 0.697E+00
DAV: 26 -0.114721890426E+03 -0.12808E+00 -0.14503E-01 171 0.399E-01 0.845E+00
DAV: 27 -0.114774056853E+03 -0.52166E-01 -0.17522E-02 162 0.177E-01 0.936E+00
DAV: 28 -0.114735987329E+03 0.38070E-01 -0.34318E-02 162 0.153E-01 0.907E+00
DAV: 29 -0.114628968485E+03 0.10702E+00 -0.54486E-02 171 0.158E-01 0.731E+00
DAV: 30 -0.114523577041E+03 0.10539E+00 -0.16238E-01 171 0.181E-01 0.435E+00
DAV: 31 -0.114557648574E+03 -0.34072E-01 -0.12565E-02 162 0.141E-01 0.519E+00
DAV: 32 -0.114530418716E+03 0.27230E-01 -0.16680E-02 162 0.103E-01 0.451E+00
DAV: 33 -0.114507076939E+03 0.23342E-01 -0.45218E-02 180 0.107E-01 0.241E+00
DAV: 34 -0.114506627123E+03 0.44982E-03 -0.78170E-03 162 0.113E-01 0.137E+00
DAV: 35 -0.114510463509E+03 -0.38364E-02 -0.18303E-03 162 0.632E-02 0.142E+00
DAV: 36 -0.114507468577E+03 0.29949E-02 -0.32668E-03 171 0.407E-02 0.759E-01
DAV: 37 -0.114507330976E+03 0.13760E-03 -0.10635E-03 153 0.382E-02 0.290E-01
DAV: 38 -0.114508009312E+03 -0.67834E-03 -0.17488E-04 162 0.313E-02 0.172E-01
DAV: 39 -0.114508149517E+03 -0.14021E-03 -0.50528E-05 117 0.147E-02 0.116E-01
DAV: 40 -0.114508193200E+03 -0.43683E-04 -0.21435E-05 99 0.100E-02 0.917E-02
DAV: 41 -0.114508207513E+03 -0.14313E-04 -0.32464E-05 99 0.695E-03 0.650E-02
DAV: 42 -0.114508217871E+03 -0.10358E-04 -0.21224E-05 99 0.752E-03 0.397E-02
DAV: 43 -0.114508227478E+03 -0.96075E-05 -0.14794E-05 99 0.527E-03
40 F= -.11450823E+03 E0= -.11431569E+03 d E =-.644290E-01
BRION: g(F)= 0.250E+02 g(S)= 0.000E+00 retain N= 2 mean eig=*****
eig: 0.153351.528
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.673716471599E+03 0.78822E+03 -0.39581E+03 171 0.139E+02 0.343E+02
DAV: 2 0.610107826749E+03 -0.63609E+02 -0.55563E+02 162 0.528E+01 0.241E+02
DAV: 3 0.248253374880E+03 -0.36185E+03 -0.21151E+03 189 0.634E+01 0.207E+02
DAV: 4 0.506312526461E+03 0.25806E+03 -0.33147E+02 162 0.322E+01 0.113E+02
DAV: 5 0.596540637927E+03 0.90228E+02 -0.53634E+02 198 0.276E+01 0.702E+01
DAV: 6 0.627576442936E+03 0.31036E+02 -0.22202E+02 189 0.134E+01 0.112E+02
DAV: 7 0.637144765770E+03 0.95683E+01 -0.12275E+02 171 0.107E+01 0.638E+01
DAV: 8 0.645015921152E+03 0.78712E+01 -0.91231E+00 180 0.467E+00 0.300E+01
DAV: 9 0.644385101394E+03 -0.63082E+00 -0.19347E+01 171 0.400E+00 0.537E+01
DAV: 10 0.646572172635E+03 0.21871E+01 -0.66157E+01 162 0.570E+00 0.473E+01
DAV: 11 0.649654712443E+03 0.30825E+01 -0.57304E+01 162 0.399E+00 0.273E+01
DAV: 12 0.651730761789E+03 0.20760E+01 -0.99329E+00 171 0.211E+00 0.228E+01
DAV: 13 0.653437213859E+03 0.17065E+01 -0.91514E+00 180 0.230E+00 0.239E+01
DAV: 14 0.652344433010E+03 -0.10928E+01 -0.13664E+01 189 0.265E+00 0.338E+01
DAV: 15 0.649004310587E+03 -0.33401E+01 -0.27606E+01 171 0.326E+00 0.370E+01
DAV: 16 0.652061263680E+03 0.30570E+01 -0.42731E+01 162 0.346E+00 0.275E+01
DAV: 17 0.652700204162E+03 0.63894E+00 -0.91288E+00 171 0.198E+00 0.253E+01
DAV: 18 0.654206012056E+03 0.15058E+01 -0.17750E+00 162 0.843E-01 0.224E+01
DAV: 19 0.653875892025E+03 -0.33012E+00 -0.19727E+00 198 0.754E-01 0.239E+01
DAV: 20 0.653677735632E+03 -0.19816E+00 -0.35645E+00 171 0.713E-01 0.276E+01
DAV: 21 0.655340297890E+03 0.16626E+01 -0.32806E+00 180 0.870E-01 0.141E+01
DAV: 22 0.656028580158E+03 0.68828E+00 -0.15606E+00 180 0.120E+00 0.100E+01
DAV: 23 0.655945325924E+03 -0.83254E-01 -0.23928E+00 171 0.966E-01 0.156E+01
DAV: 24 0.656152731347E+03 0.20741E+00 -0.12281E+00 162 0.721E-01 0.122E+01
DAV: 25 0.656207578355E+03 0.54847E-01 -0.64573E-01 162 0.527E-01 0.111E+01
DAV: 26 0.656655150814E+03 0.44757E+00 -0.19082E-01 162 0.536E-01 0.718E+00
DAV: 27 0.656650214432E+03 -0.49364E-02 -0.12484E-02 153 0.255E-01 0.696E+00
DAV: 28 0.655860066899E+03 -0.79015E+00 -0.43852E+00 171 0.765E-01 0.188E+01
DAV: 29 0.656196300356E+03 0.33623E+00 -0.18445E-01 162 0.580E-01 0.158E+01
DAV: 30 0.655848614995E+03 -0.34769E+00 -0.14480E+00 189 0.652E-01 0.198E+01
DAV: 31 0.656511294381E+03 0.66268E+00 -0.12539E+00 171 0.545E-01 0.125E+01
DAV: 32 0.656570355555E+03 0.59061E-01 -0.15186E+00 171 0.597E-01 0.961E+00
DAV: 33 0.656697820512E+03 0.12746E+00 -0.22074E+00 171 0.521E-01 0.623E+00
DAV: 34 0.656650919601E+03 -0.46901E-01 -0.48151E-01 171 0.444E-01 0.104E+01
DAV: 35 0.656772065513E+03 0.12115E+00 -0.57684E-01 171 0.403E-01 0.201E+00
DAV: 36 0.656683639113E+03 -0.88426E-01 -0.18044E-01 162 0.374E-01 0.450E+00
DAV: 37 0.656695178911E+03 0.11540E-01 -0.44605E-01 162 0.282E-01 0.635E+00
DAV: 38 0.656735218810E+03 0.40040E-01 -0.15962E-01 162 0.270E-01 0.324E+00
DAV: 39 0.656710775361E+03 -0.24443E-01 -0.48276E-02 171 0.221E-01 0.372E+00
DAV: 40 0.656715638535E+03 0.48632E-02 -0.26354E-02 162 0.198E-01 0.306E+00
DAV: 41 0.656721633633E+03 0.59951E-02 -0.56645E-03 144 0.140E-01 0.251E+00
DAV: 42 0.656713663310E+03 -0.79703E-02 -0.58030E-03 162 0.848E-02 0.290E+00
DAV: 43 0.656716563309E+03 0.29000E-02 -0.10318E-02 153 0.949E-02 0.203E+00
DAV: 44 0.656712466279E+03 -0.40970E-02 -0.34963E-03 153 0.895E-02 0.180E+00
DAV: 45 0.656714363198E+03 0.18969E-02 -0.12313E-02 171 0.651E-02 0.658E-01
DAV: 46 0.656711263474E+03 -0.30997E-02 -0.16264E-03 153 0.107E-01 0.740E-01
DAV: 47 0.656711517569E+03 0.25409E-03 -0.89452E-04 153 0.477E-02 0.889E-01
DAV: 48 0.656712301735E+03 0.78417E-03 -0.14257E-03 144 0.348E-02 0.391E-01
DAV: 49 0.656710706078E+03 -0.15957E-02 -0.70366E-04 153 0.507E-02 0.232E-01
DAV: 50 0.656710218381E+03 -0.48770E-03 -0.23767E-04 153 0.322E-02 0.238E-01
DAV: 51 0.656709941256E+03 -0.27712E-03 -0.11050E-04 135 0.142E-02 0.355E-01
DAV: 52 0.656710009182E+03 0.67926E-04 -0.30608E-04 135 0.200E-02 0.242E-01
DAV: 53 0.656709964310E+03 -0.44872E-04 -0.31607E-05 135 0.142E-02 0.165E-01
DAV: 54 0.656709869736E+03 -0.94574E-04 -0.25942E-05 99 0.814E-03 0.867E-02
DAV: 55 0.656709774204E+03 -0.95533E-04 -0.18185E-05 99 0.904E-03 0.310E-02
DAV: 56 0.656709719777E+03 -0.54427E-04 -0.13395E-05 99 0.805E-03 0.619E-02
DAV: 57 0.656709707801E+03 -0.11976E-04 -0.11653E-05 99 0.711E-03 0.244E-02
DAV: 58 0.656709701955E+03 -0.58456E-05 -0.24847E-06 99 0.352E-03
41 F= 0.65670970E+03 E0= 0.65686644E+03 d E =0.771218E+03
BRION: g(F)= 0.194E+07 g(S)= 0.000E+00 retain N= 3 mean eig=*****
eig: 352.005 0.154 0.002
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.893257900526E+02 -0.74604E+03 -0.23629E+03 144 0.746E+01 0.251E+02
DAV: 2 -0.969451671261E+02 -0.76194E+01 -0.16602E+02 180 0.170E+01 0.165E+02
DAV: 3 -0.389624142345E+03 -0.29268E+03 -0.19106E+03 189 0.574E+01 0.799E+01
DAV: 4 -0.216458256367E+03 0.17317E+03 -0.35940E+02 162 0.343E+01 0.533E+01
DAV: 5 -0.150967140755E+03 0.65491E+02 -0.10780E+02 180 0.180E+01 0.419E+01
DAV: 6 -0.124603124532E+03 0.26364E+02 -0.57526E+01 162 0.723E+00 0.287E+01
DAV: 7 -0.120324490616E+03 0.42786E+01 -0.82685E+01 189 0.622E+00 0.367E+01
DAV: 8 -0.110583004615E+03 0.97415E+01 -0.51329E+01 162 0.527E+00 0.287E+01
DAV: 9 -0.101475047122E+03 0.91080E+01 -0.29818E+01 162 0.474E+00 0.303E+01
DAV: 10 -0.986173110773E+02 0.28577E+01 -0.31183E+01 153 0.336E+00 0.265E+01
DAV: 11 -0.933208647103E+02 0.52964E+01 -0.25036E+01 162 0.345E+00 0.244E+01
DAV: 12 -0.885981875442E+02 0.47227E+01 -0.12668E+01 162 0.287E+00 0.208E+01
DAV: 13 -0.873687195179E+02 0.12295E+01 -0.57756E+00 171 0.180E+00 0.158E+01
DAV: 14 -0.917990593777E+02 -0.44303E+01 -0.20299E+01 171 0.248E+00 0.358E+01
DAV: 15 -0.870090804004E+02 0.47900E+01 -0.13513E+01 171 0.247E+00 0.244E+01
DAV: 16 -0.849022116771E+02 0.21069E+01 -0.32848E+00 171 0.164E+00 0.237E+01
DAV: 17 -0.846079722692E+02 0.29424E+00 -0.34482E+00 180 0.925E-01 0.158E+01
DAV: 18 -0.844884827380E+02 0.11949E+00 -0.17904E+00 162 0.772E-01 0.183E+01
DAV: 19 -0.842540001237E+02 0.23448E+00 -0.40545E-01 171 0.705E-01 0.193E+01
DAV: 20 -0.839382508432E+02 0.31575E+00 -0.92272E-01 162 0.506E-01 0.147E+01
DAV: 21 -0.835523989091E+02 0.38585E+00 -0.38336E-01 189 0.545E-01 0.119E+01
DAV: 22 -0.851637385224E+02 -0.16113E+01 -0.46968E+00 162 0.168E+00 0.184E+01
DAV: 23 -0.853482049569E+02 -0.18447E+00 -0.45723E+00 171 0.159E+00 0.233E+01
DAV: 24 -0.841232448303E+02 0.12250E+01 -0.35372E+00 162 0.878E-01 0.171E+01
DAV: 25 -0.845320652368E+02 -0.40882E+00 -0.25961E+00 180 0.103E+00 0.211E+01
DAV: 26 -0.833275187848E+02 0.12045E+01 -0.22663E+00 162 0.792E-01 0.117E+01
DAV: 27 -0.833064980608E+02 0.21021E-01 -0.30414E-02 162 0.362E-01 0.115E+01
DAV: 28 -0.835111418216E+02 -0.20464E+00 -0.24113E+00 198 0.618E-01 0.161E+01
DAV: 29 -0.830481332096E+02 0.46301E+00 -0.25478E+00 162 0.556E-01 0.936E+00
DAV: 30 -0.831152720723E+02 -0.67139E-01 -0.20313E-01 171 0.371E-01 0.964E+00
DAV: 31 -0.830218648419E+02 0.93407E-01 -0.44269E-01 189 0.382E-01 0.700E+00
DAV: 32 -0.829993919272E+02 0.22473E-01 -0.37821E-01 171 0.372E-01 0.650E+00
DAV: 33 -0.830449986938E+02 -0.45607E-01 -0.28020E-01 153 0.336E-01 0.621E+00
DAV: 34 -0.832823720960E+02 -0.23737E+00 -0.43746E-01 198 0.312E-01 0.116E+01
DAV: 35 -0.829548170651E+02 0.32756E+00 -0.10096E+00 171 0.328E-01 0.330E+00
DAV: 36 -0.829660989353E+02 -0.11282E-01 -0.17484E-01 180 0.311E-01 0.301E+00
DAV: 37 -0.829654349425E+02 0.66399E-03 -0.72560E-02 162 0.265E-01 0.210E+00
DAV: 38 -0.829876999536E+02 -0.22265E-01 -0.93925E-02 180 0.237E-01 0.340E+00
DAV: 39 -0.829709016981E+02 0.16798E-01 -0.11037E-01 171 0.242E-01 0.248E+00
DAV: 40 -0.829733597364E+02 -0.24580E-02 -0.90925E-03 162 0.183E-01 0.197E+00
DAV: 41 -0.829698418776E+02 0.35179E-02 -0.12412E-02 180 0.107E-01 0.133E+00
DAV: 42 -0.829718136852E+02 -0.19718E-02 -0.60840E-03 162 0.886E-02 0.110E+00
DAV: 43 -0.829788078577E+02 -0.69942E-02 -0.71748E-03 171 0.785E-02 0.187E+00
DAV: 44 -0.829731487613E+02 0.56591E-02 -0.98877E-03 162 0.925E-02 0.112E+00
DAV: 45 -0.829722920958E+02 0.85667E-03 -0.36015E-03 171 0.621E-02 0.482E-01
DAV: 46 -0.829736117941E+02 -0.13197E-02 -0.20720E-03 162 0.545E-02 0.543E-01
DAV: 47 -0.829731160078E+02 0.49579E-03 -0.22358E-03 162 0.576E-02 0.329E-01
DAV: 48 -0.829734643429E+02 -0.34834E-03 -0.19380E-03 171 0.391E-02 0.302E-01
DAV: 49 -0.829736301426E+02 -0.16580E-03 -0.63770E-04 153 0.340E-02 0.259E-01
DAV: 50 -0.829736963152E+02 -0.66173E-04 -0.22509E-04 144 0.214E-02 0.179E-01
DAV: 51 -0.829737398767E+02 -0.43561E-04 -0.25436E-04 126 0.157E-02 0.121E-01
DAV: 52 -0.829738461216E+02 -0.10624E-03 -0.17883E-04 135 0.133E-02 0.369E-02
DAV: 53 -0.829739692631E+02 -0.12314E-03 -0.32354E-05 117 0.146E-02 0.526E-02
DAV: 54 -0.829739987299E+02 -0.29467E-04 -0.71204E-06 108 0.503E-03 0.334E-02
DAV: 55 -0.829740286539E+02 -0.29924E-04 -0.44950E-05 99 0.450E-03 0.515E-02
DAV: 56 -0.829740323933E+02 -0.37393E-05 -0.14938E-05 99 0.512E-03
42 F= -.82974032E+02 E0= -.82805525E+02 d E =-.739684E+03
BRION: g(F)= 0.587E+04 g(S)= 0.000E+00 retain N= 4 mean eig=*****
eig: 633.762349.119 0.154 0.002
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.131816870359E+03 -0.48843E+02 -0.90438E+02 144 0.557E+01 0.314E+01
DAV: 2 -0.154907580654E+03 -0.23091E+02 -0.30862E+02 216 0.166E+01 0.452E+01
DAV: 3 -0.148452364987E+03 0.64552E+01 -0.16311E+02 189 0.167E+01 0.408E+01
DAV: 4 -0.135004621549E+03 0.13448E+02 -0.19229E+02 180 0.106E+01 0.337E+01
DAV: 5 -0.125290226848E+03 0.97144E+01 -0.66816E+01 162 0.693E+00 0.262E+01
DAV: 6 -0.122061533151E+03 0.32287E+01 -0.12810E+01 162 0.329E+00 0.247E+01
DAV: 7 -0.121496816449E+03 0.56472E+00 -0.61627E+00 153 0.255E+00 0.349E+01
DAV: 8 -0.120802257957E+03 0.69456E+00 -0.12262E+01 162 0.313E+00 0.218E+01
DAV: 9 -0.120031284802E+03 0.77097E+00 -0.35543E+00 189 0.248E+00 0.177E+01
DAV: 10 -0.119907497465E+03 0.12379E+00 -0.70527E+00 180 0.189E+00 0.182E+01
DAV: 11 -0.119742114593E+03 0.16538E+00 -0.13555E+01 198 0.189E+00 0.173E+01
DAV: 12 -0.119472148176E+03 0.26997E+00 -0.55292E+00 171 0.164E+00 0.172E+01
DAV: 13 -0.119283419791E+03 0.18873E+00 -0.49773E+00 171 0.142E+00 0.234E+01
DAV: 14 -0.119564263110E+03 -0.28084E+00 -0.58144E+00 171 0.149E+00 0.241E+01
DAV: 15 -0.118795366339E+03 0.76890E+00 -0.49150E+00 198 0.141E+00 0.159E+01
DAV: 16 -0.118674554087E+03 0.12081E+00 -0.46630E+00 180 0.121E+00 0.169E+01
DAV: 17 -0.118287672883E+03 0.38688E+00 -0.32130E+00 171 0.956E-01 0.104E+01
DAV: 18 -0.118213086335E+03 0.74587E-01 -0.97054E-01 171 0.701E-01 0.773E+00
DAV: 19 -0.118371833231E+03 -0.15875E+00 -0.12369E+00 180 0.750E-01 0.137E+01
DAV: 20 -0.118183584494E+03 0.18825E+00 -0.24844E+00 180 0.736E-01 0.728E+00
DAV: 21 -0.118204017718E+03 -0.20433E-01 -0.24712E-01 162 0.483E-01 0.730E+00
DAV: 22 -0.118121664190E+03 0.82354E-01 -0.31697E-01 207 0.417E-01 0.372E+00
DAV: 23 -0.118146481703E+03 -0.24818E-01 -0.29806E-02 162 0.272E-01 0.355E+00
DAV: 24 -0.118131649611E+03 0.14832E-01 -0.10314E-01 189 0.211E-01 0.244E+00
DAV: 25 -0.118136694960E+03 -0.50453E-02 -0.19818E-02 180 0.198E-01 0.309E+00
DAV: 26 -0.118126126281E+03 0.10569E-01 -0.45729E-02 171 0.138E-01 0.176E+00
DAV: 27 -0.118127590950E+03 -0.14647E-02 -0.15479E-02 171 0.125E-01 0.778E-01
DAV: 28 -0.118130581550E+03 -0.29906E-02 -0.14516E-03 162 0.108E-01 0.486E-01
DAV: 29 -0.118131980675E+03 -0.13991E-02 -0.34543E-03 171 0.615E-02 0.756E-01
DAV: 30 -0.118131749699E+03 0.23098E-03 -0.19211E-03 162 0.697E-02 0.165E-01
DAV: 31 -0.118133117729E+03 -0.13680E-02 -0.12609E-03 162 0.507E-02 0.667E-01
DAV: 32 -0.118132719150E+03 0.39858E-03 -0.90579E-04 171 0.526E-02 0.137E-01
DAV: 33 -0.118133772422E+03 -0.10533E-02 -0.38104E-04 171 0.361E-02 0.196E-01
DAV: 34 -0.118134011380E+03 -0.23896E-03 -0.11190E-04 153 0.279E-02 0.129E-01
DAV: 35 -0.118134290560E+03 -0.27918E-03 -0.83547E-05 153 0.134E-02 0.944E-02
DAV: 36 -0.118134481205E+03 -0.19064E-03 -0.11411E-04 153 0.129E-02 0.515E-02
DAV: 37 -0.118134572517E+03 -0.91313E-04 -0.27235E-05 144 0.991E-03 0.452E-02
DAV: 38 -0.118134613962E+03 -0.41445E-04 -0.14541E-05 99 0.637E-03 0.160E-02
DAV: 39 -0.118134651699E+03 -0.37737E-04 -0.73640E-06 99 0.509E-03 0.303E-02
DAV: 40 -0.118134671510E+03 -0.19811E-04 -0.71588E-06 99 0.404E-03 0.121E-02
DAV: 41 -0.118134681609E+03 -0.10098E-04 -0.20880E-06 99 0.413E-03 0.798E-03
DAV: 42 -0.118134686912E+03 -0.53033E-05 -0.11085E-06 99 0.214E-03
43 F= -.11813469E+03 E0= -.11797205E+03 d E =-.351607E+02
BRION: g(F)= 0.267E+02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.01
eig: 0.001 0.011
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.128077685291E+03 -0.99430E+01 -0.73484E+02 153 0.721E+01 0.200E+01
DAV: 2 -0.152940615360E+03 -0.24863E+02 -0.21611E+02 189 0.145E+01 0.443E+01
DAV: 3 -0.133909690580E+03 0.19031E+02 -0.14659E+02 180 0.139E+01 0.338E+01
DAV: 4 -0.126874198172E+03 0.70355E+01 -0.86049E+01 171 0.772E+00 0.253E+01
DAV: 5 -0.121935677875E+03 0.49385E+01 -0.22131E+01 171 0.368E+00 0.214E+01
DAV: 6 -0.118631726850E+03 0.33040E+01 -0.42533E+00 180 0.178E+00 0.126E+01
DAV: 7 -0.118680296257E+03 -0.48569E-01 -0.30259E+00 171 0.870E-01 0.130E+01
DAV: 8 -0.118914823271E+03 -0.23453E+00 -0.22919E+00 207 0.117E+00 0.233E+01
DAV: 9 -0.118268880437E+03 0.64594E+00 -0.51386E+00 171 0.104E+00 0.102E+01
DAV: 10 -0.118382566321E+03 -0.11369E+00 -0.14801E+00 171 0.785E-01 0.962E+00
DAV: 11 -0.119132830862E+03 -0.75026E+00 -0.24805E+00 207 0.922E-01 0.139E+01
DAV: 12 -0.119514742989E+03 -0.38191E+00 -0.70329E+00 189 0.120E+00 0.204E+01
DAV: 13 -0.118953214235E+03 0.56153E+00 -0.48263E+00 180 0.936E-01 0.190E+01
DAV: 14 -0.118342616496E+03 0.61060E+00 -0.21562E+00 189 0.719E-01 0.132E+01
DAV: 15 -0.118151461287E+03 0.19116E+00 -0.60930E-01 162 0.488E-01 0.996E+00
DAV: 16 -0.118017527510E+03 0.13393E+00 -0.24391E-01 171 0.364E-01 0.486E+00
DAV: 17 -0.118023123356E+03 -0.55958E-02 -0.95224E-02 162 0.318E-01 0.491E+00
DAV: 18 -0.118084391498E+03 -0.61268E-01 -0.30479E-01 216 0.362E-01 0.675E+00
DAV: 19 -0.118102022730E+03 -0.17631E-01 -0.25656E-01 198 0.343E-01 0.732E+00
DAV: 20 -0.117979249655E+03 0.12277E+00 -0.33323E-01 171 0.302E-01 0.178E+00
DAV: 21 -0.118013633704E+03 -0.34384E-01 -0.58433E-02 162 0.202E-01 0.308E+00
DAV: 22 -0.117996346772E+03 0.17287E-01 -0.68090E-02 189 0.137E-01 0.107E+00
DAV: 23 -0.118007801991E+03 -0.11455E-01 -0.21900E-02 162 0.153E-01 0.227E+00
DAV: 24 -0.117997319126E+03 0.10483E-01 -0.21542E-02 162 0.127E-01 0.708E-01
DAV: 25 -0.118005846315E+03 -0.85272E-02 -0.23507E-02 189 0.129E-01 0.130E+00
DAV: 26 -0.118003971562E+03 0.18748E-02 -0.78040E-03 144 0.116E-01 0.146E+00
DAV: 27 -0.118000131827E+03 0.38397E-02 -0.59808E-03 162 0.746E-02 0.467E-01
DAV: 28 -0.118002791525E+03 -0.26597E-02 -0.15568E-03 162 0.620E-02 0.193E-01
DAV: 29 -0.118004230560E+03 -0.14390E-02 -0.54021E-04 180 0.487E-02 0.321E-01
DAV: 30 -0.118004429842E+03 -0.19928E-03 -0.52716E-04 180 0.277E-02 0.151E-01
DAV: 31 -0.118004932094E+03 -0.50225E-03 -0.22734E-04 162 0.310E-02 0.806E-02
DAV: 32 -0.118005197714E+03 -0.26562E-03 -0.18573E-04 144 0.170E-02 0.121E-01
DAV: 33 -0.118005242909E+03 -0.45194E-04 -0.42525E-05 135 0.139E-02 0.833E-02
DAV: 34 -0.118005335339E+03 -0.92431E-04 -0.30997E-05 126 0.831E-03 0.419E-02
DAV: 35 -0.118005393395E+03 -0.58055E-04 -0.18889E-05 99 0.618E-03 0.397E-02
DAV: 36 -0.118005415911E+03 -0.22516E-04 -0.60809E-06 81 0.501E-03 0.173E-02
DAV: 37 -0.118005431656E+03 -0.15746E-04 -0.27285E-06 99 0.346E-03 0.138E-02
DAV: 38 -0.118005441122E+03 -0.94657E-05 -0.25452E-06 81 0.279E-03
44 F= -.11800544E+03 E0= -.11782869E+03 d E =0.129246E+00
BRION: g(F)= 0.329E+02 g(S)= 0.000E+00 retain N= 3 mean eig= 0.15
eig: 0.001 0.012 0.433
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123144840482E+03 -0.51394E+01 -0.25173E+02 144 0.396E+01 0.159E+01
DAV: 2 -0.149423025712E+03 -0.26278E+02 -0.76771E+01 162 0.865E+00 0.412E+01
DAV: 3 -0.137028615802E+03 0.12394E+02 -0.66064E+01 153 0.653E+00 0.308E+01
DAV: 4 -0.129251964840E+03 0.77767E+01 -0.55181E+01 162 0.517E+00 0.254E+01
DAV: 5 -0.123116994331E+03 0.61350E+01 -0.14496E+01 180 0.253E+00 0.181E+01
DAV: 6 -0.121722742379E+03 0.13943E+01 -0.15230E+00 171 0.126E+00 0.154E+01
DAV: 7 -0.121361408980E+03 0.36133E+00 -0.35207E-01 180 0.697E-01 0.138E+01
DAV: 8 -0.120895637132E+03 0.46577E+00 -0.41512E-01 171 0.405E-01 0.102E+01
DAV: 9 -0.120992309110E+03 -0.96672E-01 -0.25504E+00 180 0.576E-01 0.112E+01
DAV: 10 -0.120982224939E+03 0.10084E-01 -0.21926E+00 198 0.102E+00 0.122E+01
DAV: 11 -0.120764471799E+03 0.21775E+00 -0.18511E+00 198 0.104E+00 0.108E+01
DAV: 12 -0.120741553536E+03 0.22918E-01 -0.85337E-01 171 0.812E-01 0.116E+01
DAV: 13 -0.120531958366E+03 0.20960E+00 -0.10408E+00 189 0.669E-01 0.103E+01
DAV: 14 -0.120450033971E+03 0.81924E-01 -0.91834E-01 189 0.609E-01 0.567E+00
DAV: 15 -0.120460145113E+03 -0.10111E-01 -0.70893E-01 180 0.462E-01 0.453E+00
DAV: 16 -0.120473881125E+03 -0.13736E-01 -0.13408E-01 162 0.323E-01 0.484E+00
DAV: 17 -0.120506667474E+03 -0.32786E-01 -0.31478E-01 162 0.302E-01 0.648E+00
DAV: 18 -0.120538911401E+03 -0.32244E-01 -0.25587E-01 171 0.283E-01 0.736E+00
DAV: 19 -0.120612232806E+03 -0.73321E-01 -0.12059E+00 198 0.552E-01 0.886E+00
DAV: 20 -0.120527050844E+03 0.85182E-01 -0.14197E-01 153 0.417E-01 0.761E+00
DAV: 21 -0.120428421931E+03 0.98629E-01 -0.91503E-02 189 0.235E-01 0.455E+00
DAV: 22 -0.120451394128E+03 -0.22972E-01 -0.23373E-01 189 0.237E-01 0.418E+00
DAV: 23 -0.120462615593E+03 -0.11221E-01 -0.94479E-02 162 0.246E-01 0.415E+00
DAV: 24 -0.120424328593E+03 0.38287E-01 -0.27637E-02 180 0.198E-01 0.227E+00
DAV: 25 -0.120429815759E+03 -0.54872E-02 -0.13941E-02 162 0.126E-01 0.137E+00
DAV: 26 -0.120433558156E+03 -0.37424E-02 -0.68351E-03 162 0.117E-01 0.104E+00
DAV: 27 -0.120433728135E+03 -0.16998E-03 -0.18972E-03 162 0.805E-02 0.103E+00
DAV: 28 -0.120432751217E+03 0.97692E-03 -0.15485E-03 162 0.353E-02 0.468E-01
DAV: 29 -0.120433431835E+03 -0.68062E-03 -0.10350E-03 162 0.445E-02 0.129E-01
DAV: 30 -0.120434377539E+03 -0.94570E-03 -0.22077E-04 162 0.391E-02 0.290E-01
DAV: 31 -0.120434225882E+03 0.15166E-03 -0.46132E-05 135 0.206E-02 0.207E-01
DAV: 32 -0.120434289518E+03 -0.63636E-04 -0.48340E-05 135 0.960E-03 0.106E-01
DAV: 33 -0.120434405750E+03 -0.11623E-03 -0.22315E-05 126 0.117E-02 0.639E-02
DAV: 34 -0.120434445434E+03 -0.39685E-04 -0.78967E-06 99 0.594E-03 0.369E-02
DAV: 35 -0.120434480595E+03 -0.35161E-04 -0.13143E-05 99 0.545E-03 0.467E-02
DAV: 36 -0.120434487464E+03 -0.68693E-05 -0.55669E-06 99 0.596E-03
45 F= -.12043449E+03 E0= -.12025310E+03 d E =-.242905E+01
BRION: g(F)= 0.292E+02 g(S)= 0.000E+00 retain N= 4 mean eig= 0.17
eig: 0.312 0.369 0.003 0.007
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122112034217E+03 -0.16776E+01 -0.19889E+01 144 0.116E+01 0.802E+00
DAV: 2 -0.143149510517E+03 -0.21037E+02 -0.62952E+01 198 0.738E+00 0.306E+01
DAV: 3 -0.132347152774E+03 0.10802E+02 -0.13340E+01 162 0.428E+00 0.258E+01
DAV: 4 -0.123387425725E+03 0.89597E+01 -0.16739E+01 162 0.309E+00 0.190E+01
DAV: 5 -0.122182452195E+03 0.12050E+01 -0.59778E+00 171 0.139E+00 0.128E+01
DAV: 6 -0.121997616848E+03 0.18484E+00 -0.11739E+00 180 0.729E-01 0.125E+01
DAV: 7 -0.121716847025E+03 0.28077E+00 -0.69727E-01 180 0.539E-01 0.861E+00
DAV: 8 -0.121678700425E+03 0.38147E-01 -0.10678E+00 198 0.497E-01 0.108E+01
DAV: 9 -0.121579043012E+03 0.99657E-01 -0.75623E-01 180 0.535E-01 0.726E+00
DAV: 10 -0.121557478866E+03 0.21564E-01 -0.15082E-01 180 0.425E-01 0.549E+00
DAV: 11 -0.121587683021E+03 -0.30204E-01 -0.11993E-01 162 0.257E-01 0.675E+00
DAV: 12 -0.121614570647E+03 -0.26888E-01 -0.13786E-01 198 0.292E-01 0.718E+00
DAV: 13 -0.121635252489E+03 -0.20682E-01 -0.41543E-01 180 0.302E-01 0.809E+00
DAV: 14 -0.121500630245E+03 0.13462E+00 -0.15123E-01 189 0.367E-01 0.477E+00
DAV: 15 -0.121532703606E+03 -0.32073E-01 -0.21362E-01 180 0.367E-01 0.470E+00
DAV: 16 -0.121525101818E+03 0.76018E-02 -0.13129E-01 180 0.312E-01 0.454E+00
DAV: 17 -0.121503660157E+03 0.21442E-01 -0.83516E-03 171 0.179E-01 0.377E+00
DAV: 18 -0.121496357778E+03 0.73024E-02 -0.10164E-02 207 0.731E-02 0.293E+00
DAV: 19 -0.121491066884E+03 0.52909E-02 -0.37162E-02 171 0.152E-01 0.112E+00
DAV: 20 -0.121503925933E+03 -0.12859E-01 -0.12474E-02 162 0.167E-01 0.718E-01
DAV: 21 -0.121508046650E+03 -0.41207E-02 -0.68608E-03 189 0.109E-01 0.110E+00
DAV: 22 -0.121506158596E+03 0.18881E-02 -0.18670E-02 171 0.924E-02 0.696E-01
DAV: 23 -0.121507145493E+03 -0.98690E-03 -0.18019E-03 180 0.627E-02 0.813E-01
DAV: 24 -0.121505567188E+03 0.15783E-02 -0.20215E-03 171 0.372E-02 0.285E-01
DAV: 25 -0.121505723039E+03 -0.15585E-03 -0.58659E-04 162 0.345E-02 0.140E-01
DAV: 26 -0.121505763811E+03 -0.40772E-04 -0.75521E-05 135 0.239E-02 0.616E-02
DAV: 27 -0.121505917441E+03 -0.15363E-03 -0.24743E-04 162 0.146E-02 0.184E-01
DAV: 28 -0.121505816811E+03 0.10063E-03 -0.14661E-04 117 0.164E-02 0.178E-02
DAV: 29 -0.121505857404E+03 -0.40593E-04 -0.58774E-06 99 0.682E-03 0.350E-02
DAV: 30 -0.121505865094E+03 -0.76891E-05 -0.64348E-06 99 0.353E-03
46 F= -.12150587E+03 E0= -.12132096E+03 d E =-.107138E+01
BRION: g(F)= 0.279E+02 g(S)= 0.000E+00 retain N= 5 mean eig= 0.66
eig: 2.240 0.003 0.011 0.514 0.514
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121296616079E+03 0.20924E+00 -0.10930E+02 144 0.270E+01 0.146E+01
DAV: 2 -0.157454651587E+03 -0.36158E+02 -0.56704E+01 171 0.115E+01 0.401E+01
DAV: 3 -0.135384803147E+03 0.22070E+02 -0.14857E+02 171 0.883E+00 0.287E+01
DAV: 4 -0.126382200799E+03 0.90026E+01 -0.18848E+01 162 0.500E+00 0.245E+01
DAV: 5 -0.124366057617E+03 0.20161E+01 -0.19598E+01 171 0.267E+00 0.143E+01
DAV: 6 -0.123618648699E+03 0.74741E+00 -0.47871E+00 180 0.166E+00 0.271E+01
DAV: 7 -0.122231230419E+03 0.13874E+01 -0.19130E+00 162 0.125E+00 0.152E+01
DAV: 8 -0.121267775282E+03 0.96346E+00 -0.18390E+00 171 0.107E+00 0.108E+01
DAV: 9 -0.120505187992E+03 0.76259E+00 -0.18259E+00 162 0.947E-01 0.115E+01
DAV: 10 -0.120267238379E+03 0.23795E+00 -0.15645E+00 180 0.597E-01 0.978E+00
DAV: 11 -0.120066250808E+03 0.20099E+00 -0.11181E-01 171 0.307E-01 0.873E+00
DAV: 12 -0.119792818719E+03 0.27343E+00 -0.65328E-02 171 0.235E-01 0.696E+00
DAV: 13 -0.119493008680E+03 0.29981E+00 -0.13529E-01 180 0.340E-01 0.687E+00
DAV: 14 -0.119381674800E+03 0.11133E+00 -0.13556E+00 180 0.653E-01 0.752E+00
DAV: 15 -0.119478424931E+03 -0.96750E-01 -0.36313E-01 162 0.506E-01 0.886E+00
DAV: 16 -0.119228728649E+03 0.24970E+00 -0.64406E-01 162 0.481E-01 0.418E+00
DAV: 17 -0.119244918114E+03 -0.16189E-01 -0.12592E-01 171 0.373E-01 0.409E+00
DAV: 18 -0.119287850490E+03 -0.42932E-01 -0.63334E-01 189 0.291E-01 0.617E+00
DAV: 19 -0.119258480968E+03 0.29370E-01 -0.71691E-01 198 0.322E-01 0.424E+00
DAV: 20 -0.119285006695E+03 -0.26526E-01 -0.25312E-01 189 0.344E-01 0.672E+00
DAV: 21 -0.119243032363E+03 0.41974E-01 -0.19476E-01 189 0.317E-01 0.424E+00
DAV: 22 -0.119251753092E+03 -0.87207E-02 -0.44608E-02 180 0.222E-01 0.370E+00
DAV: 23 -0.119222420574E+03 0.29333E-01 -0.67671E-02 180 0.164E-01 0.263E+00
DAV: 24 -0.119223367137E+03 -0.94656E-03 -0.53985E-02 216 0.180E-01 0.222E+00
DAV: 25 -0.119222424822E+03 0.94232E-03 -0.51602E-03 162 0.126E-01 0.181E+00
DAV: 26 -0.119219014235E+03 0.34106E-02 -0.31592E-02 207 0.860E-02 0.970E-01
DAV: 27 -0.119222324013E+03 -0.33098E-02 -0.17512E-02 171 0.118E-01 0.113E+00
DAV: 28 -0.119223000543E+03 -0.67653E-03 -0.68930E-03 162 0.852E-02 0.918E-01
DAV: 29 -0.119220800404E+03 0.22001E-02 -0.33291E-03 162 0.580E-02 0.376E-01
DAV: 30 -0.119221235428E+03 -0.43502E-03 -0.30620E-04 153 0.298E-02 0.221E-01
DAV: 31 -0.119221408868E+03 -0.17344E-03 -0.10289E-04 135 0.209E-02 0.893E-02
DAV: 32 -0.119221527353E+03 -0.11848E-03 -0.26126E-05 108 0.119E-02 0.104E-01
DAV: 33 -0.119221566075E+03 -0.38722E-04 -0.71373E-05 81 0.959E-03 0.367E-02
DAV: 34 -0.119221609312E+03 -0.43237E-04 -0.11442E-05 90 0.736E-03 0.628E-02
DAV: 35 -0.119221614429E+03 -0.51172E-05 -0.21001E-05 99 0.492E-03
47 F= -.11922161E+03 E0= -.11904302E+03 d E =0.228425E+01
BRION: g(F)= 0.293E+02 g(S)= 0.000E+00 retain N= 6 mean eig= 0.57
eig: 1.970 0.534 0.534 0.002 0.013 0.387
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.118637084489E+03 0.58452E+00 -0.47458E+01 162 0.183E+01 0.943E+00
DAV: 2 -0.138129829231E+03 -0.19493E+02 -0.51879E+01 180 0.743E+00 0.367E+01
DAV: 3 -0.128643728153E+03 0.94861E+01 -0.21967E+01 180 0.608E+00 0.278E+01
DAV: 4 -0.125355960831E+03 0.32878E+01 -0.42279E+01 180 0.396E+00 0.269E+01
DAV: 5 -0.122080388456E+03 0.32756E+01 -0.30543E+00 171 0.222E+00 0.146E+01
DAV: 6 -0.120417323213E+03 0.16631E+01 -0.21335E+00 180 0.126E+00 0.105E+01
DAV: 7 -0.120167124299E+03 0.25020E+00 -0.13218E+00 180 0.729E-01 0.119E+01
DAV: 8 -0.119209485470E+03 0.95764E+00 -0.25543E+00 171 0.950E-01 0.102E+01
DAV: 9 -0.119003790028E+03 0.20570E+00 -0.74683E-01 171 0.712E-01 0.884E+00
DAV: 10 -0.118758968001E+03 0.24482E+00 -0.38178E-01 189 0.464E-01 0.959E+00
DAV: 11 -0.118527664010E+03 0.23130E+00 -0.18664E-01 162 0.447E-01 0.644E+00
DAV: 12 -0.118378240165E+03 0.14942E+00 -0.17671E-01 180 0.351E-01 0.461E+00
DAV: 13 -0.118451467610E+03 -0.73227E-01 -0.70097E-01 207 0.463E-01 0.618E+00
DAV: 14 -0.118440728183E+03 0.10739E-01 -0.16208E+00 162 0.494E-01 0.556E+00
DAV: 15 -0.118511516491E+03 -0.70788E-01 -0.13658E-01 180 0.330E-01 0.557E+00
DAV: 16 -0.118372765029E+03 0.13875E+00 -0.11831E-01 162 0.292E-01 0.307E+00
DAV: 17 -0.118361063551E+03 0.11701E-01 -0.20521E-01 189 0.274E-01 0.320E+00
DAV: 18 -0.118349348094E+03 0.11715E-01 -0.46971E-02 162 0.228E-01 0.178E+00
DAV: 19 -0.118380182891E+03 -0.30835E-01 -0.46060E-02 171 0.187E-01 0.312E+00
DAV: 20 -0.118362557439E+03 0.17625E-01 -0.20360E-02 171 0.106E-01 0.230E+00
DAV: 21 -0.118348551588E+03 0.14006E-01 -0.53497E-02 189 0.105E-01 0.891E-01
DAV: 22 -0.118354050554E+03 -0.54990E-02 -0.20314E-02 189 0.112E-01 0.144E+00
DAV: 23 -0.118350949911E+03 0.31006E-02 -0.10441E-02 171 0.107E-01 0.135E+00
DAV: 24 -0.118352100879E+03 -0.11510E-02 -0.51648E-03 171 0.674E-02 0.124E+00
DAV: 25 -0.118348453740E+03 0.36471E-02 -0.12986E-02 180 0.731E-02 0.277E-01
DAV: 26 -0.118350519186E+03 -0.20654E-02 -0.89900E-04 144 0.684E-02 0.319E-01
DAV: 27 -0.118350228890E+03 0.29030E-03 -0.38373E-04 153 0.235E-02 0.128E-01
DAV: 28 -0.118350567683E+03 -0.33879E-03 -0.20154E-04 144 0.291E-02 0.125E-01
DAV: 29 -0.118350562002E+03 0.56807E-05 -0.14718E-04 99 0.113E-02 0.553E-02
DAV: 30 -0.118350583202E+03 -0.21200E-04 -0.29929E-05 99 0.825E-03 0.478E-02
DAV: 31 -0.118350599888E+03 -0.16686E-04 -0.27860E-05 81 0.513E-03 0.917E-03
DAV: 32 -0.118350619528E+03 -0.19640E-04 -0.33233E-06 99 0.422E-03 0.678E-03
DAV: 33 -0.118350627810E+03 -0.82814E-05 -0.18156E-06 99 0.266E-03
48 F= -.11835063E+03 E0= -.11817390E+03 d E =0.870987E+00
BRION: g(F)= 0.290E+02 g(S)= 0.000E+00 retain N= 7 mean eig= 6.69
eig: 43.865 1.677 0.002 0.014 0.451 0.451 0.356
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.118148873716E+03 0.20175E+00 -0.11253E+03 144 0.850E+01 0.318E+01
DAV: 2 -0.172389294760E+03 -0.54240E+02 -0.20999E+02 180 0.216E+01 0.441E+01
DAV: 3 -0.142252566068E+03 0.30137E+02 -0.61854E+01 162 0.117E+01 0.402E+01
DAV: 4 -0.128970013887E+03 0.13283E+02 -0.46368E+01 162 0.599E+00 0.289E+01
DAV: 5 -0.120083731712E+03 0.88863E+01 -0.19823E+01 162 0.425E+00 0.218E+01
DAV: 6 -0.120079946979E+03 0.37847E-02 -0.14002E+01 162 0.257E+00 0.292E+01
DAV: 7 -0.123358417832E+03 -0.32785E+01 -0.33458E+01 180 0.251E+00 0.310E+01
DAV: 8 -0.120349684653E+03 0.30087E+01 -0.37501E+01 162 0.239E+00 0.212E+01
DAV: 9 -0.117828667518E+03 0.25210E+01 -0.57240E+00 198 0.201E+00 0.140E+01
DAV: 10 -0.117563304930E+03 0.26536E+00 -0.23534E+00 189 0.103E+00 0.948E+00
DAV: 11 -0.118708131649E+03 -0.11448E+01 -0.35138E+00 189 0.109E+00 0.178E+01
DAV: 12 -0.118345671567E+03 0.36246E+00 -0.20932E+00 171 0.901E-01 0.236E+01
DAV: 13 -0.117688726377E+03 0.65695E+00 -0.31487E+00 180 0.124E+00 0.188E+01
DAV: 14 -0.117341953260E+03 0.34677E+00 -0.48851E+00 162 0.874E-01 0.104E+01
DAV: 15 -0.117828913363E+03 -0.48696E+00 -0.13124E+00 171 0.113E+00 0.136E+01
DAV: 16 -0.117343629049E+03 0.48528E+00 -0.14668E+00 171 0.862E-01 0.984E+00
DAV: 17 -0.117170110772E+03 0.17352E+00 -0.41580E-01 162 0.572E-01 0.600E+00
DAV: 18 -0.117191211239E+03 -0.21100E-01 -0.15433E-01 162 0.314E-01 0.657E+00
DAV: 19 -0.117157578062E+03 0.33633E-01 -0.95397E-02 180 0.169E-01 0.356E+00
DAV: 20 -0.117277111445E+03 -0.11953E+00 -0.29500E-01 189 0.260E-01 0.809E+00
DAV: 21 -0.117255678226E+03 0.21433E-01 -0.20783E-01 171 0.294E-01 0.875E+00
DAV: 22 -0.117185072906E+03 0.70605E-01 -0.17317E-01 189 0.184E-01 0.684E+00
DAV: 23 -0.117160537903E+03 0.24535E-01 -0.61746E-02 180 0.186E-01 0.463E+00
DAV: 24 -0.117177648103E+03 -0.17110E-01 -0.87688E-02 189 0.193E-01 0.381E+00
DAV: 25 -0.117168145287E+03 0.95028E-02 -0.13779E-01 180 0.200E-01 0.133E+00
DAV: 26 -0.117187404339E+03 -0.19259E-01 -0.28977E-02 144 0.210E-01 0.268E+00
DAV: 27 -0.117183133085E+03 0.42713E-02 -0.95211E-03 144 0.149E-01 0.314E+00
DAV: 28 -0.117170596372E+03 0.12537E-01 -0.23277E-02 162 0.118E-01 0.139E+00
DAV: 29 -0.117178714785E+03 -0.81184E-02 -0.50570E-03 144 0.145E-01 0.119E+00
DAV: 30 -0.117177276986E+03 0.14378E-02 -0.47906E-03 162 0.659E-02 0.260E-01
DAV: 31 -0.117179596951E+03 -0.23200E-02 -0.22482E-03 153 0.707E-02 0.780E-01
DAV: 32 -0.117179595912E+03 0.10391E-05 -0.88107E-04 162 0.541E-02 0.818E-01
DAV: 33 -0.117178348719E+03 0.12472E-02 -0.14752E-03 171 0.340E-02 0.226E-01
DAV: 34 -0.117178918641E+03 -0.56992E-03 -0.22790E-04 153 0.401E-02 0.823E-02
DAV: 35 -0.117179108161E+03 -0.18952E-03 -0.73521E-05 144 0.191E-02 0.121E-01
DAV: 36 -0.117179185466E+03 -0.77305E-04 -0.34832E-05 117 0.152E-02 0.832E-02
DAV: 37 -0.117179227432E+03 -0.41966E-04 -0.12139E-05 99 0.691E-03 0.520E-02
DAV: 38 -0.117179282425E+03 -0.54993E-04 -0.18652E-05 81 0.670E-03 0.492E-02
DAV: 39 -0.117179310602E+03 -0.28176E-04 -0.61671E-06 99 0.745E-03 0.517E-02
DAV: 40 -0.117179318685E+03 -0.80834E-05 -0.12141E-05 90 0.424E-03
49 F= -.11717932E+03 E0= -.11703322E+03 d E =0.117131E+01
BRION: g(F)= 0.944E+02 g(S)= 0.000E+00 retain N= 8 mean eig=32.21
eig: 213.283 41.487 1.621 0.002 0.013 0.484 0.484 0.343
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114240030554E+03 0.29393E+01 -0.15390E+01 144 0.830E+00 0.110E+01
DAV: 2 -0.139464652554E+03 -0.25225E+02 -0.82140E+01 171 0.751E+00 0.405E+01
DAV: 3 -0.124338558623E+03 0.15126E+02 -0.20345E+01 144 0.479E+00 0.261E+01
DAV: 4 -0.117726248103E+03 0.66123E+01 -0.97593E+00 144 0.314E+00 0.237E+01
DAV: 5 -0.114854909374E+03 0.28713E+01 -0.37219E+00 162 0.180E+00 0.179E+01
DAV: 6 -0.114817881897E+03 0.37027E-01 -0.36345E+00 189 0.104E+00 0.187E+01
DAV: 7 -0.113926640172E+03 0.89124E+00 -0.12857E+00 171 0.949E-01 0.128E+01
DAV: 8 -0.113953097462E+03 -0.26457E-01 -0.17547E+00 171 0.876E-01 0.130E+01
DAV: 9 -0.113589079955E+03 0.36402E+00 -0.13394E+00 180 0.818E-01 0.964E+00
DAV: 10 -0.113599314480E+03 -0.10235E-01 -0.81734E-01 171 0.625E-01 0.756E+00
DAV: 11 -0.113564221363E+03 0.35093E-01 -0.28239E-01 153 0.481E-01 0.647E+00
DAV: 12 -0.113538670096E+03 0.25551E-01 -0.84699E-01 153 0.255E-01 0.615E+00
DAV: 13 -0.113506905991E+03 0.31764E-01 -0.11514E-01 162 0.234E-01 0.506E+00
DAV: 14 -0.113498348892E+03 0.85571E-02 -0.57929E-02 171 0.215E-01 0.403E+00
DAV: 15 -0.113491758149E+03 0.65907E-02 -0.30001E-01 180 0.298E-01 0.332E+00
DAV: 16 -0.113512663731E+03 -0.20906E-01 -0.82889E-02 162 0.302E-01 0.402E+00
DAV: 17 -0.113499757462E+03 0.12906E-01 -0.43776E-02 162 0.190E-01 0.418E+00
DAV: 18 -0.113487546457E+03 0.12211E-01 -0.21456E-02 171 0.138E-01 0.386E+00
DAV: 19 -0.113472598366E+03 0.14948E-01 -0.52644E-02 171 0.131E-01 0.216E+00
DAV: 20 -0.113480718836E+03 -0.81205E-02 -0.24316E-02 162 0.140E-01 0.145E+00
DAV: 21 -0.113484520230E+03 -0.38014E-02 -0.21701E-02 180 0.145E-01 0.124E+00
DAV: 22 -0.113484556913E+03 -0.36684E-04 -0.86095E-03 162 0.115E-01 0.122E+00
DAV: 23 -0.113482759714E+03 0.17972E-02 -0.23281E-03 144 0.688E-02 0.746E-01
DAV: 24 -0.113482786025E+03 -0.26312E-04 -0.17843E-03 180 0.478E-02 0.272E-01
DAV: 25 -0.113483583255E+03 -0.79723E-03 -0.57812E-04 144 0.488E-02 0.209E-01
DAV: 26 -0.113483566325E+03 0.16930E-04 -0.15345E-04 153 0.274E-02 0.109E-01
DAV: 27 -0.113483598664E+03 -0.32340E-04 -0.31658E-05 117 0.116E-02 0.541E-02
DAV: 28 -0.113483613818E+03 -0.15154E-04 -0.17309E-05 99 0.707E-03 0.675E-02
DAV: 29 -0.113483608264E+03 0.55544E-05 -0.94638E-06 99 0.589E-03
50 F= -.11348361E+03 E0= -.11332973E+03 d E =0.369571E+01
BRION: g(F)= 0.269E+03 g(S)= 0.000E+00 retain N= 5 mean eig=51.00
eig: 241.189 10.690 2.123 0.668 0.351
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.855104445562E+03 0.96859E+03 -0.41337E+03 180 0.160E+02 0.379E+02
DAV: 2 0.755247636118E+03 -0.99857E+02 -0.85753E+02 162 0.604E+01 0.301E+02
DAV: 3 0.557161731577E+03 -0.19809E+03 -0.17373E+03 198 0.607E+01 0.947E+01
DAV: 4 0.762865568800E+03 0.20570E+03 -0.39650E+02 162 0.319E+01 0.917E+01
DAV: 5 0.806056217446E+03 0.43191E+02 -0.17175E+02 207 0.177E+01 0.818E+01
DAV: 6 0.819290390264E+03 0.13234E+02 -0.14407E+02 171 0.114E+01 0.355E+01
DAV: 7 0.831735161873E+03 0.12445E+02 -0.75945E+01 171 0.816E+00 0.335E+01
DAV: 8 0.834394968786E+03 0.26598E+01 -0.40300E+01 180 0.541E+00 0.264E+01
DAV: 9 0.841236182702E+03 0.68412E+01 -0.31023E+00 171 0.281E+00 0.246E+01
DAV: 10 0.840406345751E+03 -0.82984E+00 -0.10484E+01 171 0.311E+00 0.235E+01
DAV: 11 0.837959913331E+03 -0.24464E+01 -0.30854E+01 198 0.373E+00 0.402E+01
DAV: 12 0.838700938414E+03 0.74103E+00 -0.91164E+01 171 0.341E+00 0.236E+01
DAV: 13 0.838532508813E+03 -0.16843E+00 -0.37674E+01 171 0.370E+00 0.299E+01
DAV: 14 0.841868162914E+03 0.33357E+01 -0.54878E+00 180 0.194E+00 0.232E+01
DAV: 15 0.842115141021E+03 0.24698E+00 -0.22819E+01 189 0.168E+00 0.243E+01
DAV: 16 0.843497605256E+03 0.13825E+01 -0.99310E-01 180 0.163E+00 0.217E+01
DAV: 17 0.845078403831E+03 0.15808E+01 -0.76618E+00 162 0.132E+00 0.180E+01
DAV: 18 0.845809417516E+03 0.73101E+00 -0.25998E+00 180 0.129E+00 0.148E+01
DAV: 19 0.845733708573E+03 -0.75709E-01 -0.24364E+00 171 0.806E-01 0.200E+01
DAV: 20 0.845230626553E+03 -0.50308E+00 -0.25953E+00 171 0.832E-01 0.235E+01
DAV: 21 0.845822452559E+03 0.59183E+00 -0.49026E-01 207 0.664E-01 0.167E+01
DAV: 22 0.846114306934E+03 0.29185E+00 -0.34068E+00 171 0.858E-01 0.125E+01
DAV: 23 0.846261722136E+03 0.14742E+00 -0.75128E-01 171 0.642E-01 0.124E+01
DAV: 24 0.845917522779E+03 -0.34420E+00 -0.11342E+00 189 0.643E-01 0.147E+01
DAV: 25 0.846175867116E+03 0.25834E+00 -0.42478E-01 171 0.465E-01 0.115E+01
DAV: 26 0.846020499520E+03 -0.15537E+00 -0.32806E-01 180 0.272E-01 0.127E+01
DAV: 27 0.846173332053E+03 0.15283E+00 -0.40757E-02 189 0.283E-01 0.127E+01
DAV: 28 0.846208579969E+03 0.35248E-01 -0.19935E+00 180 0.621E-01 0.127E+01
DAV: 29 0.846085334225E+03 -0.12325E+00 -0.14858E+00 180 0.935E-01 0.100E+01
DAV: 30 0.845972438989E+03 -0.11290E+00 -0.96443E-01 171 0.660E-01 0.104E+01
DAV: 31 0.846044506940E+03 0.72068E-01 -0.27228E-02 162 0.351E-01 0.999E+00
DAV: 32 0.846009105984E+03 -0.35401E-01 -0.70897E-02 189 0.182E-01 0.105E+01
DAV: 33 0.846015848292E+03 0.67423E-02 -0.11561E-03 153 0.106E-01 0.104E+01
DAV: 34 0.846019960478E+03 0.41122E-02 -0.14255E-03 162 0.390E-02 0.104E+01
DAV: 35 0.846170712061E+03 0.15075E+00 -0.51871E-02 180 0.243E-01 0.959E+00
DAV: 36 0.846291729753E+03 0.12102E+00 -0.16976E-01 189 0.318E-01 0.680E+00
DAV: 37 0.846315653483E+03 0.23924E-01 -0.14711E-01 162 0.370E-01 0.663E+00
DAV: 38 0.846333048598E+03 0.17395E-01 -0.43415E-02 171 0.235E-01 0.714E+00
DAV: 39 0.846347640001E+03 0.14591E-01 -0.41266E-02 162 0.142E-01 0.652E+00
DAV: 40 0.846319982912E+03 -0.27657E-01 -0.10279E-01 171 0.237E-01 0.702E+00
DAV: 41 0.846331712731E+03 0.11730E-01 -0.72256E-02 180 0.219E-01 0.559E+00
DAV: 42 0.846344019438E+03 0.12307E-01 -0.38916E-02 162 0.226E-01 0.559E+00
DAV: 43 0.846361808554E+03 0.17789E-01 -0.13904E-02 162 0.170E-01 0.550E+00
DAV: 44 0.846394947914E+03 0.33139E-01 -0.59806E-03 180 0.110E-01 0.557E+00
DAV: 45 0.846434672642E+03 0.39725E-01 -0.53812E-03 180 0.868E-02 0.528E+00
DAV: 46 0.846455908387E+03 0.21236E-01 -0.26302E-03 180 0.598E-02 0.504E+00
DAV: 47 0.846497121378E+03 0.41213E-01 -0.35616E-02 198 0.911E-02 0.351E+00
DAV: 48 0.846495292837E+03 -0.18285E-02 -0.12259E-02 153 0.977E-02 0.236E+00
DAV: 49 0.846478019771E+03 -0.17273E-01 -0.97468E-02 180 0.149E-01 0.314E+00
DAV: 50 0.846476035942E+03 -0.19838E-02 -0.79992E-03 162 0.212E-01 0.240E+00
DAV: 51 0.846481150538E+03 0.51146E-02 -0.20257E-02 189 0.126E-01 0.164E+00
DAV: 52 0.846482677508E+03 0.15270E-02 -0.11580E-02 162 0.135E-01 0.690E-01
DAV: 53 0.846478913031E+03 -0.37645E-02 -0.16838E-03 162 0.103E-01 0.523E-01
DAV: 54 0.846477873727E+03 -0.10393E-02 -0.38374E-03 171 0.511E-02 0.843E-01
DAV: 55 0.846479472839E+03 0.15991E-02 -0.27206E-03 153 0.553E-02 0.284E-01
DAV: 56 0.846477051637E+03 -0.24212E-02 -0.26932E-03 153 0.583E-02 0.845E-01
DAV: 57 0.846478560104E+03 0.15085E-02 -0.36994E-03 153 0.563E-02 0.255E-01
DAV: 58 0.846477483024E+03 -0.10771E-02 -0.17311E-04 153 0.525E-02 0.268E-01
DAV: 59 0.846477617980E+03 0.13496E-03 -0.15838E-04 153 0.152E-02 0.922E-02
DAV: 60 0.846477300723E+03 -0.31726E-03 -0.35795E-05 135 0.146E-02 0.116E-01
DAV: 61 0.846477225043E+03 -0.75679E-04 -0.21100E-05 126 0.720E-03 0.623E-02
DAV: 62 0.846477164107E+03 -0.60936E-04 -0.25356E-05 99 0.670E-03 0.140E-01
DAV: 63 0.846477199276E+03 0.35169E-04 -0.24959E-05 99 0.587E-03 0.623E-02
DAV: 64 0.846477114042E+03 -0.85234E-04 -0.75768E-05 117 0.809E-03 0.876E-02
DAV: 65 0.846477101841E+03 -0.12200E-04 -0.10071E-05 126 0.116E-02 0.611E-02
DAV: 66 0.846477101172E+03 -0.66881E-06 -0.31182E-06 99 0.220E-03
51 F= 0.84647710E+03 E0= 0.84662903E+03 d E =0.959961E+03
BRION: g(F)= 0.215E+07 g(S)= 0.000E+00 retain N= 6 mean eig=42.94
eig: 243.801 10.694 2.142 0.668 0.351 0.004
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108264214780E+03 -0.95474E+03 -0.38225E+03 144 0.146E+02 0.328E+02
DAV: 2 -0.141538032440E+03 -0.33274E+02 -0.30231E+02 171 0.338E+01 0.214E+02
DAV: 3 -0.558955528758E+03 -0.41742E+03 -0.31334E+03 198 0.614E+01 0.101E+02
DAV: 4 -0.303538377740E+03 0.25542E+03 -0.43868E+02 153 0.335E+01 0.619E+01
DAV: 5 -0.202251344447E+03 0.10129E+03 -0.11612E+02 216 0.229E+01 0.518E+01
DAV: 6 -0.140098536880E+03 0.62153E+02 -0.31680E+02 180 0.184E+01 0.311E+01
DAV: 7 -0.130224786504E+03 0.98738E+01 -0.47694E+01 189 0.101E+01 0.293E+01
DAV: 8 -0.122329344130E+03 0.78954E+01 -0.44183E+01 171 0.335E+00 0.266E+01
DAV: 9 -0.114966435966E+03 0.73629E+01 -0.22456E+01 171 0.263E+00 0.286E+01
DAV: 10 -0.109426065908E+03 0.55404E+01 -0.25347E+01 162 0.201E+00 0.222E+01
DAV: 11 -0.106752757712E+03 0.26733E+01 -0.94543E+00 189 0.151E+00 0.197E+01
DAV: 12 -0.102334231240E+03 0.44185E+01 -0.17897E+01 171 0.224E+00 0.268E+01
DAV: 13 -0.100026435482E+03 0.23078E+01 -0.68337E+00 171 0.177E+00 0.247E+01
DAV: 14 -0.995387059549E+02 0.48773E+00 -0.13557E+01 153 0.201E+00 0.193E+01
DAV: 15 -0.999156533145E+02 -0.37695E+00 -0.75638E+00 189 0.208E+00 0.170E+01
DAV: 16 -0.986148373237E+02 0.13008E+01 -0.35784E+00 162 0.123E+00 0.141E+01
DAV: 17 -0.980217383105E+02 0.59310E+00 -0.38558E+00 171 0.881E-01 0.131E+01
DAV: 18 -0.991828025641E+02 -0.11611E+01 -0.56944E+00 180 0.160E+00 0.227E+01
DAV: 19 -0.978884633460E+02 0.12943E+01 -0.61597E+00 171 0.152E+00 0.166E+01
DAV: 20 -0.999107479737E+02 -0.20223E+01 -0.64926E+00 171 0.161E+00 0.322E+01
DAV: 21 -0.979592199927E+02 0.19515E+01 -0.13170E+00 162 0.118E+00 0.223E+01
DAV: 22 -0.967099514046E+02 0.12493E+01 -0.31332E+00 171 0.807E-01 0.926E+00
DAV: 23 -0.983591012025E+02 -0.16491E+01 -0.40570E+00 180 0.122E+00 0.242E+01
DAV: 24 -0.973181360066E+02 0.10410E+01 -0.30406E+00 171 0.104E+00 0.182E+01
DAV: 25 -0.968699832559E+02 0.44815E+00 -0.49744E-01 162 0.635E-01 0.121E+01
DAV: 26 -0.968946630581E+02 -0.24680E-01 -0.40733E-01 189 0.504E-01 0.165E+01
DAV: 27 -0.968892863974E+02 0.53767E-02 -0.56181E-01 189 0.497E-01 0.129E+01
DAV: 28 -0.971254243670E+02 -0.23614E+00 -0.20109E+00 180 0.830E-01 0.125E+01
DAV: 29 -0.967637526488E+02 0.36167E+00 -0.67069E-01 180 0.657E-01 0.677E+00
DAV: 30 -0.967398740975E+02 0.23879E-01 -0.79030E-01 171 0.371E-01 0.677E+00
DAV: 31 -0.967097768751E+02 0.30097E-01 -0.76985E-02 144 0.242E-01 0.513E+00
DAV: 32 -0.967305366154E+02 -0.20760E-01 -0.77363E-02 144 0.208E-01 0.583E+00
DAV: 33 -0.967442710226E+02 -0.13734E-01 -0.48734E-01 180 0.347E-01 0.582E+00
DAV: 34 -0.967075698577E+02 0.36701E-01 -0.27831E-02 144 0.235E-01 0.389E+00
DAV: 35 -0.966953250003E+02 0.12245E-01 -0.78348E-02 162 0.185E-01 0.240E+00
DAV: 36 -0.967027726932E+02 -0.74477E-02 -0.25717E-02 153 0.195E-01 0.296E+00
DAV: 37 -0.967010266772E+02 0.17460E-02 -0.75991E-02 180 0.193E-01 0.232E+00
DAV: 38 -0.966998989141E+02 0.11278E-02 -0.67485E-03 162 0.104E-01 0.183E+00
DAV: 39 -0.966989167431E+02 0.98217E-03 -0.71797E-03 171 0.993E-02 0.106E+00
DAV: 40 -0.967031213885E+02 -0.42046E-02 -0.42314E-03 171 0.831E-02 0.113E+00
DAV: 41 -0.967045163052E+02 -0.13949E-02 -0.22822E-03 171 0.650E-02 0.116E+00
DAV: 42 -0.967051484928E+02 -0.63219E-03 -0.13589E-03 162 0.623E-02 0.123E+00
DAV: 43 -0.967053112034E+02 -0.16271E-03 -0.28365E-03 162 0.610E-02 0.123E+00
DAV: 44 -0.967040207851E+02 0.12904E-02 -0.20429E-03 162 0.757E-02 0.529E-01
DAV: 45 -0.967047095461E+02 -0.68876E-03 -0.68598E-04 171 0.344E-02 0.408E-01
DAV: 46 -0.967052656836E+02 -0.55614E-03 -0.46717E-04 162 0.409E-02 0.363E-01
DAV: 47 -0.967053332200E+02 -0.67536E-04 -0.43225E-04 153 0.312E-02 0.202E-01
DAV: 48 -0.967057884943E+02 -0.45527E-03 -0.18259E-04 144 0.243E-02 0.237E-01
DAV: 49 -0.967058948605E+02 -0.10637E-03 -0.13142E-04 135 0.150E-02 0.197E-01
DAV: 50 -0.967059130519E+02 -0.18191E-04 -0.28592E-04 126 0.143E-02 0.124E-01
DAV: 51 -0.967060123793E+02 -0.99327E-04 -0.82048E-05 126 0.193E-02 0.448E-02
DAV: 52 -0.967060460825E+02 -0.33703E-04 -0.87505E-06 108 0.854E-03 0.192E-02
DAV: 53 -0.967060638570E+02 -0.17775E-04 -0.79573E-06 90 0.477E-03 0.289E-02
DAV: 54 -0.967060715647E+02 -0.77077E-05 -0.32971E-06 99 0.450E-03
52 F= -.96706072E+02 E0= -.96554554E+02 d E =-.943183E+03
BRION: g(F)= 0.161E+04 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.003
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694511935905E+02 0.27255E+02 -0.57619E+03 171 0.171E+02 0.481E+01
DAV: 2 -0.231347905027E+03 -0.16190E+03 -0.24684E+03 243 0.483E+01 0.583E+01
DAV: 3 -0.160995156314E+03 0.70353E+02 -0.62396E+02 198 0.543E+01 0.495E+01
DAV: 4 -0.132620873107E+03 0.28374E+02 -0.96537E+01 171 0.172E+01 0.391E+01
DAV: 5 -0.124461595753E+03 0.81593E+01 -0.38952E+01 180 0.854E+00 0.416E+01
DAV: 6 -0.109844441828E+03 0.14617E+02 -0.30315E+01 180 0.639E+00 0.292E+01
DAV: 7 -0.105891387724E+03 0.39531E+01 -0.86418E+00 180 0.373E+00 0.236E+01
DAV: 8 -0.102571579313E+03 0.33198E+01 -0.20594E+01 216 0.376E+00 0.301E+01
DAV: 9 -0.996006793871E+02 0.29709E+01 -0.80119E+00 162 0.218E+00 0.183E+01
DAV: 10 -0.993005429283E+02 0.30014E+00 -0.17947E+01 198 0.265E+00 0.230E+01
DAV: 11 -0.977497290701E+02 0.15508E+01 -0.66870E+00 189 0.206E+00 0.167E+01
DAV: 12 -0.994685851548E+02 -0.17189E+01 -0.12685E+01 189 0.176E+00 0.280E+01
DAV: 13 -0.979566148641E+02 0.15120E+01 -0.35878E+00 198 0.199E+00 0.180E+01
DAV: 14 -0.996870890208E+02 -0.17305E+01 -0.18945E+01 171 0.173E+00 0.237E+01
DAV: 15 -0.987031987632E+02 0.98389E+00 -0.44347E+00 171 0.161E+00 0.254E+01
DAV: 16 -0.985137491713E+02 0.18945E+00 -0.45403E+00 189 0.174E+00 0.211E+01
DAV: 17 -0.990276676275E+02 -0.51392E+00 -0.54195E+00 171 0.157E+00 0.291E+01
DAV: 18 -0.975617623290E+02 0.14659E+01 -0.38239E+00 180 0.146E+00 0.188E+01
DAV: 19 -0.982937791805E+02 -0.73202E+00 -0.56915E+00 180 0.149E+00 0.203E+01
DAV: 20 -0.973340613192E+02 0.95972E+00 -0.10143E+00 144 0.900E-01 0.123E+01
DAV: 21 -0.971820086940E+02 0.15205E+00 -0.27331E-01 153 0.478E-01 0.968E+00
DAV: 22 -0.971379010759E+02 0.44108E-01 -0.58136E-01 189 0.373E-01 0.846E+00
DAV: 23 -0.973175953719E+02 -0.17969E+00 -0.10488E+00 180 0.413E-01 0.983E+00
DAV: 24 -0.971592789295E+02 0.15832E+00 -0.14978E-01 144 0.311E-01 0.883E+00
DAV: 25 -0.972225223535E+02 -0.63243E-01 -0.53976E-01 171 0.412E-01 0.122E+01
DAV: 26 -0.970560487525E+02 0.16647E+00 -0.20531E-01 171 0.390E-01 0.589E+00
DAV: 27 -0.970347165431E+02 0.21332E-01 -0.31557E-01 171 0.316E-01 0.212E+00
DAV: 28 -0.970526638508E+02 -0.17947E-01 -0.33606E-02 162 0.254E-01 0.213E+00
DAV: 29 -0.970514126167E+02 0.12512E-02 -0.17867E-02 162 0.127E-01 0.185E+00
DAV: 30 -0.970651304235E+02 -0.13718E-01 -0.41667E-02 162 0.139E-01 0.352E+00
DAV: 31 -0.970577643034E+02 0.73661E-02 -0.15152E-01 153 0.181E-01 0.239E+00
DAV: 32 -0.970577031711E+02 0.61132E-04 -0.13255E-02 153 0.139E-01 0.129E+00
DAV: 33 -0.970596025271E+02 -0.18994E-02 -0.21775E-03 153 0.101E-01 0.119E+00
DAV: 34 -0.970601957022E+02 -0.59318E-03 -0.50903E-03 171 0.694E-02 0.912E-01
DAV: 35 -0.970617217446E+02 -0.15260E-02 -0.37517E-03 144 0.652E-02 0.812E-01
DAV: 36 -0.970655048497E+02 -0.37831E-02 -0.28905E-03 162 0.615E-02 0.170E+00
DAV: 37 -0.970614794773E+02 0.40254E-02 -0.35078E-03 162 0.517E-02 0.343E-01
DAV: 38 -0.970642790084E+02 -0.27995E-02 -0.35364E-03 144 0.505E-02 0.809E-01
DAV: 39 -0.970634128404E+02 0.86617E-03 -0.15709E-03 162 0.402E-02 0.343E-01
DAV: 40 -0.970641107080E+02 -0.69787E-03 -0.48521E-04 144 0.308E-02 0.478E-01
DAV: 41 -0.970638700164E+02 0.24069E-03 -0.11568E-03 144 0.173E-02 0.105E-01
DAV: 42 -0.970642942158E+02 -0.42420E-03 -0.27569E-04 135 0.235E-02 0.334E-01
DAV: 43 -0.970640893824E+02 0.20483E-03 -0.44648E-04 99 0.157E-02 0.546E-02
DAV: 44 -0.970642161694E+02 -0.12679E-03 -0.29890E-05 99 0.123E-02 0.308E-02
DAV: 45 -0.970642638392E+02 -0.47670E-04 -0.12364E-05 81 0.555E-03 0.440E-02
DAV: 46 -0.970643116266E+02 -0.47787E-04 -0.17509E-05 108 0.516E-03 0.564E-02
DAV: 47 -0.970643292401E+02 -0.17614E-04 -0.15434E-05 81 0.451E-03 0.263E-02
DAV: 48 -0.970643445637E+02 -0.15324E-04 -0.27014E-06 81 0.422E-03 0.371E-02
DAV: 49 -0.970643478344E+02 -0.32708E-05 -0.73217E-06 72 0.289E-03
53 F= -.97064348E+02 E0= -.96890897E+02 d E =-.358276E+00
BRION: g(F)= 0.130E+02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.48
eig: 0.003 0.958
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998002190615E+02 -0.27359E+01 -0.16527E+03 153 0.863E+01 0.400E+01
DAV: 2 -0.131599237769E+03 -0.31799E+02 -0.13734E+02 171 0.207E+01 0.435E+01
DAV: 3 -0.131769686048E+03 -0.17045E+00 -0.10248E+02 144 0.104E+01 0.327E+01
DAV: 4 -0.122335744951E+03 0.94339E+01 -0.81308E+01 180 0.847E+00 0.298E+01
DAV: 5 -0.116208488551E+03 0.61273E+01 -0.74833E+01 162 0.459E+00 0.243E+01
DAV: 6 -0.111052626647E+03 0.51559E+01 -0.81457E+00 162 0.255E+00 0.210E+01
DAV: 7 -0.109740945420E+03 0.13117E+01 -0.63172E+00 162 0.151E+00 0.160E+01
DAV: 8 -0.108859432196E+03 0.88151E+00 -0.65112E+00 171 0.156E+00 0.192E+01
DAV: 9 -0.108907262181E+03 -0.47830E-01 -0.80510E+00 171 0.213E+00 0.236E+01
DAV: 10 -0.108502547487E+03 0.40471E+00 -0.35450E+00 180 0.134E+00 0.209E+01
DAV: 11 -0.108576699853E+03 -0.74152E-01 -0.38315E+00 189 0.136E+00 0.271E+01
DAV: 12 -0.107481874179E+03 0.10948E+01 -0.32897E+00 171 0.934E-01 0.171E+01
DAV: 13 -0.107066289971E+03 0.41558E+00 -0.99679E-01 189 0.825E-01 0.703E+00
DAV: 14 -0.107464440132E+03 -0.39815E+00 -0.33911E+00 180 0.118E+00 0.115E+01
DAV: 15 -0.108116475320E+03 -0.65204E+00 -0.17300E+00 144 0.106E+00 0.177E+01
DAV: 16 -0.107261315927E+03 0.85516E+00 -0.17593E+00 171 0.871E-01 0.101E+01
DAV: 17 -0.107642961278E+03 -0.38165E+00 -0.25814E+00 171 0.623E-01 0.150E+01
DAV: 18 -0.107196409889E+03 0.44655E+00 -0.79308E-01 171 0.539E-01 0.957E+00
DAV: 19 -0.107139791480E+03 0.56618E-01 -0.68382E-01 180 0.405E-01 0.765E+00
DAV: 20 -0.107060367687E+03 0.79424E-01 -0.47160E-01 180 0.331E-01 0.564E+00
DAV: 21 -0.107012755796E+03 0.47612E-01 -0.15068E-01 162 0.272E-01 0.392E+00
DAV: 22 -0.107028510445E+03 -0.15755E-01 -0.67308E-02 180 0.209E-01 0.365E+00
DAV: 23 -0.107019716470E+03 0.87940E-02 -0.31120E-02 180 0.135E-01 0.321E+00
DAV: 24 -0.107018869442E+03 0.84703E-03 -0.59390E-03 162 0.956E-02 0.284E+00
DAV: 25 -0.107018521107E+03 0.34834E-03 -0.24230E-02 189 0.918E-02 0.346E+00
DAV: 26 -0.107038348790E+03 -0.19828E-01 -0.43990E-02 180 0.131E-01 0.502E+00
DAV: 27 -0.107006486558E+03 0.31862E-01 -0.90371E-02 189 0.151E-01 0.194E+00
DAV: 28 -0.107006335127E+03 0.15143E-03 -0.26473E-02 162 0.128E-01 0.710E-01
DAV: 29 -0.107008982838E+03 -0.26477E-02 -0.16636E-03 162 0.715E-02 0.679E-01
DAV: 30 -0.107010221325E+03 -0.12385E-02 -0.12270E-03 153 0.454E-02 0.846E-01
DAV: 31 -0.107010068343E+03 0.15298E-03 -0.40792E-03 189 0.468E-02 0.739E-01
DAV: 32 -0.107010462413E+03 -0.39407E-03 -0.12208E-03 162 0.410E-02 0.832E-01
DAV: 33 -0.107009972236E+03 0.49018E-03 -0.28655E-03 144 0.378E-02 0.245E-01
DAV: 34 -0.107010775609E+03 -0.80337E-03 -0.17777E-04 144 0.490E-02 0.217E-01
DAV: 35 -0.107010748070E+03 0.27539E-04 -0.33964E-04 144 0.178E-02 0.111E-01
DAV: 36 -0.107010950424E+03 -0.20235E-03 -0.48252E-05 117 0.193E-02 0.720E-02
DAV: 37 -0.107011198539E+03 -0.24812E-03 -0.51999E-04 126 0.121E-02 0.315E-01
DAV: 38 -0.107010974066E+03 0.22447E-03 -0.10758E-04 135 0.203E-02 0.203E-01
DAV: 39 -0.107011048838E+03 -0.74772E-04 -0.14378E-04 108 0.104E-02 0.364E-02
DAV: 40 -0.107011169783E+03 -0.12094E-03 -0.19502E-05 99 0.135E-02 0.440E-02
DAV: 41 -0.107011179080E+03 -0.92969E-05 -0.10495E-05 99 0.576E-03
54 F= -.10701118E+03 E0= -.10682673E+03 d E =-.994683E+01
BRION: g(F)= 0.149E+03 g(S)= 0.000E+00 retain N= 3 mean eig= 0.37
eig: 0.003 0.948 0.146
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102466075053E+03 0.45451E+01 -0.11135E+03 153 0.515E+01 0.193E+01
DAV: 2 -0.128411312707E+03 -0.25945E+02 -0.13403E+02 189 0.157E+01 0.397E+01
DAV: 3 -0.123415833077E+03 0.49955E+01 -0.85192E+01 207 0.112E+01 0.385E+01
DAV: 4 -0.108466543215E+03 0.14949E+02 -0.49326E+01 180 0.608E+00 0.226E+01
DAV: 5 -0.105436788197E+03 0.30298E+01 -0.21442E+01 153 0.294E+00 0.200E+01
DAV: 6 -0.103745412017E+03 0.16914E+01 -0.28565E+00 171 0.191E+00 0.191E+01
DAV: 7 -0.103564861643E+03 0.18055E+00 -0.71189E+00 162 0.118E+00 0.149E+01
DAV: 8 -0.103484337238E+03 0.80524E-01 -0.41417E+00 171 0.993E-01 0.141E+01
DAV: 9 -0.103081968028E+03 0.40237E+00 -0.23540E+00 162 0.946E-01 0.941E+00
DAV: 10 -0.103282805847E+03 -0.20084E+00 -0.21060E+00 180 0.944E-01 0.889E+00
DAV: 11 -0.103993136046E+03 -0.71033E+00 -0.22699E+00 189 0.112E+00 0.247E+01
DAV: 12 -0.102925327044E+03 0.10678E+01 -0.19134E+00 189 0.974E-01 0.102E+01
DAV: 13 -0.103547708803E+03 -0.62238E+00 -0.34065E+00 171 0.889E-01 0.177E+01
DAV: 14 -0.103641998960E+03 -0.94290E-01 -0.15194E+00 189 0.907E-01 0.167E+01
DAV: 15 -0.104254959956E+03 -0.61296E+00 -0.44732E+00 207 0.111E+00 0.265E+01
DAV: 16 -0.103898693163E+03 0.35627E+00 -0.10364E+00 153 0.804E-01 0.240E+01
DAV: 17 -0.103628695165E+03 0.27000E+00 -0.32637E-01 180 0.448E-01 0.230E+01
DAV: 18 -0.103477941297E+03 0.15075E+00 -0.12402E-02 153 0.218E-01 0.226E+01
DAV: 19 -0.103278070806E+03 0.19987E+00 -0.12420E-02 180 0.115E-01 0.220E+01
DAV: 20 -0.102893057966E+03 0.38501E+00 -0.17152E-01 171 0.244E-01 0.172E+01
DAV: 21 -0.102888983014E+03 0.40750E-02 -0.40268E-02 162 0.238E-01 0.152E+01
DAV: 22 -0.102868207773E+03 0.20775E-01 -0.93751E-02 180 0.211E-01 0.126E+01
DAV: 23 -0.102793792201E+03 0.74416E-01 -0.48500E-01 171 0.305E-01 0.547E+00
DAV: 24 -0.102861674986E+03 -0.67883E-01 -0.23905E-01 171 0.377E-01 0.276E+00
DAV: 25 -0.102906361406E+03 -0.44686E-01 -0.33745E-02 162 0.331E-01 0.390E+00
DAV: 26 -0.102896540218E+03 0.98212E-02 -0.41919E-02 162 0.223E-01 0.342E+00
DAV: 27 -0.102891895327E+03 0.46449E-02 -0.17222E-02 180 0.189E-01 0.211E+00
DAV: 28 -0.102904408578E+03 -0.12513E-01 -0.47377E-02 180 0.173E-01 0.200E+00
DAV: 29 -0.102910166441E+03 -0.57579E-02 -0.45480E-02 153 0.154E-01 0.260E+00
DAV: 30 -0.102902881290E+03 0.72852E-02 -0.43495E-02 180 0.117E-01 0.131E+00
DAV: 31 -0.102904226424E+03 -0.13451E-02 -0.99530E-03 153 0.125E-01 0.169E+00
DAV: 32 -0.102903682727E+03 0.54370E-03 -0.23791E-02 144 0.106E-01 0.626E-01
DAV: 33 -0.102907928328E+03 -0.42456E-02 -0.21500E-03 144 0.114E-01 0.731E-01
DAV: 34 -0.102907763997E+03 0.16433E-03 -0.25052E-03 162 0.551E-02 0.678E-01
DAV: 35 -0.102908439919E+03 -0.67592E-03 -0.10197E-03 144 0.502E-02 0.429E-01
DAV: 36 -0.102908747019E+03 -0.30710E-03 -0.82511E-04 135 0.360E-02 0.163E-01
DAV: 37 -0.102908955283E+03 -0.20826E-03 -0.18031E-04 144 0.297E-02 0.133E-01
DAV: 38 -0.102909082666E+03 -0.12738E-03 -0.67198E-05 90 0.130E-02 0.975E-02
DAV: 39 -0.102909221315E+03 -0.13865E-03 -0.19822E-04 126 0.122E-02 0.112E-01
DAV: 40 -0.102909256726E+03 -0.35410E-04 -0.31885E-05 99 0.164E-02 0.814E-02
DAV: 41 -0.102909296892E+03 -0.40166E-04 -0.48738E-05 72 0.620E-03 0.526E-02
DAV: 42 -0.102909358903E+03 -0.62011E-04 -0.25688E-05 81 0.844E-03 0.544E-02
DAV: 43 -0.102909354507E+03 0.43958E-05 -0.57534E-06 72 0.511E-03
55 F= -.10290935E+03 E0= -.10272237E+03 d E =0.410182E+01
BRION: g(F)= 0.168E+02 g(S)= 0.000E+00 retain N= 4 mean eig=33.28
eig: 132.018 0.949 0.003 0.138
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106172734592E+03 -0.32634E+01 -0.11100E+02 144 0.305E+01 0.866E+00
DAV: 2 -0.134502825373E+03 -0.28330E+02 -0.59286E+01 180 0.892E+00 0.381E+01
DAV: 3 -0.110883875806E+03 0.23619E+02 -0.15011E+01 171 0.514E+00 0.192E+01
DAV: 4 -0.109117226334E+03 0.17666E+01 -0.23563E+01 171 0.252E+00 0.192E+01
DAV: 5 -0.107894158270E+03 0.12231E+01 -0.71429E+00 144 0.158E+00 0.251E+01
DAV: 6 -0.106781585612E+03 0.11126E+01 -0.19962E+00 171 0.121E+00 0.113E+01
DAV: 7 -0.106449443583E+03 0.33214E+00 -0.21016E+00 162 0.100E+00 0.907E+00
DAV: 8 -0.106342628889E+03 0.10681E+00 -0.14372E+00 171 0.680E-01 0.876E+00
DAV: 9 -0.106325610821E+03 0.17018E-01 -0.71734E-01 180 0.432E-01 0.966E+00
DAV: 10 -0.106255587299E+03 0.70024E-01 -0.11902E+00 198 0.562E-01 0.849E+00
DAV: 11 -0.106165630560E+03 0.89957E-01 -0.28914E-01 162 0.430E-01 0.800E+00
DAV: 12 -0.106085882363E+03 0.79748E-01 -0.99894E-01 171 0.418E-01 0.368E+00
DAV: 13 -0.106198244243E+03 -0.11236E+00 -0.49609E-01 171 0.455E-01 0.639E+00
DAV: 14 -0.106116116507E+03 0.82128E-01 -0.73558E-01 180 0.393E-01 0.428E+00
DAV: 15 -0.106156657978E+03 -0.40541E-01 -0.26943E-01 153 0.337E-01 0.457E+00
DAV: 16 -0.106117715796E+03 0.38942E-01 -0.78946E-02 153 0.253E-01 0.327E+00
DAV: 17 -0.106099488266E+03 0.18228E-01 -0.16796E-01 180 0.216E-01 0.169E+00
DAV: 18 -0.106154145980E+03 -0.54658E-01 -0.25648E-01 198 0.232E-01 0.483E+00
DAV: 19 -0.106109562548E+03 0.44583E-01 -0.34872E-02 144 0.226E-01 0.292E+00
DAV: 20 -0.106114521707E+03 -0.49592E-02 -0.64052E-03 171 0.877E-02 0.302E+00
DAV: 21 -0.106101076157E+03 0.13446E-01 -0.11577E-02 198 0.870E-02 0.190E+00
DAV: 22 -0.106100423259E+03 0.65290E-03 -0.12911E-02 180 0.865E-02 0.100E+00
DAV: 23 -0.106102259895E+03 -0.18366E-02 -0.40845E-03 171 0.930E-02 0.462E-01
DAV: 24 -0.106103263042E+03 -0.10031E-02 -0.13788E-03 153 0.611E-02 0.110E-01
DAV: 25 -0.106104077939E+03 -0.81490E-03 -0.72180E-04 162 0.473E-02 0.274E-01
DAV: 26 -0.106103997825E+03 0.80114E-04 -0.75560E-05 144 0.317E-02 0.249E-01
DAV: 27 -0.106103916989E+03 0.80836E-04 -0.54156E-04 126 0.163E-02 0.838E-02
DAV: 28 -0.106104079542E+03 -0.16255E-03 -0.13689E-04 126 0.213E-02 0.837E-02
DAV: 29 -0.106104101248E+03 -0.21706E-04 -0.17222E-05 81 0.107E-02 0.517E-02
DAV: 30 -0.106104146139E+03 -0.44891E-04 -0.57617E-05 90 0.651E-03 0.616E-02
DAV: 31 -0.106104182996E+03 -0.36857E-04 -0.37507E-05 90 0.847E-03 0.524E-02
DAV: 32 -0.106104195395E+03 -0.12399E-04 -0.13847E-05 72 0.699E-03 0.379E-02
DAV: 33 -0.106104201805E+03 -0.64100E-05 -0.13909E-05 72 0.445E-03
56 F= -.10610420E+03 E0= -.10591464E+03 d E =-.319485E+01
BRION: g(F)= 0.227E+02 g(S)= 0.000E+00 retain N= 5 mean eig=27.86
eig: 136.613 1.480 0.003 0.928 0.268
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107292202319E+03 -0.11880E+01 -0.12383E+01 144 0.972E+00 0.373E+00
DAV: 2 -0.117184619228E+03 -0.98924E+01 -0.18655E+01 198 0.385E+00 0.358E+01
DAV: 3 -0.109943192183E+03 0.72414E+01 -0.50048E+00 153 0.223E+00 0.221E+01
DAV: 4 -0.108459145207E+03 0.14840E+01 -0.13884E+01 162 0.155E+00 0.180E+01
DAV: 5 -0.107333527569E+03 0.11256E+01 -0.69393E-01 162 0.107E+00 0.913E+00
DAV: 6 -0.107410642980E+03 -0.77115E-01 -0.24433E+00 162 0.671E-01 0.103E+01
DAV: 7 -0.107336493303E+03 0.74150E-01 -0.14641E+00 171 0.602E-01 0.719E+00
DAV: 8 -0.107224977317E+03 0.11152E+00 -0.58801E-01 180 0.490E-01 0.253E+00
DAV: 9 -0.107278837752E+03 -0.53860E-01 -0.36661E-01 153 0.305E-01 0.363E+00
DAV: 10 -0.107261656701E+03 0.17181E-01 -0.21463E-01 162 0.248E-01 0.235E+00
DAV: 11 -0.107261224622E+03 0.43208E-03 -0.12353E-01 162 0.234E-01 0.243E+00
DAV: 12 -0.107251759657E+03 0.94650E-02 -0.44011E-02 162 0.166E-01 0.112E+00
DAV: 13 -0.107257897075E+03 -0.61374E-02 -0.28703E-02 144 0.136E-01 0.135E+00
DAV: 14 -0.107253060153E+03 0.48369E-02 -0.20141E-02 171 0.987E-02 0.634E-01
DAV: 15 -0.107256522014E+03 -0.34619E-02 -0.54062E-03 162 0.832E-02 0.967E-01
DAV: 16 -0.107253580078E+03 0.29419E-02 -0.40158E-03 153 0.714E-02 0.665E-01
DAV: 17 -0.107253685370E+03 -0.10529E-03 -0.14523E-03 135 0.538E-02 0.550E-01
DAV: 18 -0.107253490549E+03 0.19482E-03 -0.17191E-03 171 0.429E-02 0.344E-01
DAV: 19 -0.107253816370E+03 -0.32582E-03 -0.11483E-03 135 0.366E-02 0.222E-01
DAV: 20 -0.107254043918E+03 -0.22755E-03 -0.91128E-04 126 0.311E-02 0.176E-01
DAV: 21 -0.107254142682E+03 -0.98765E-04 -0.33435E-04 153 0.256E-02 0.143E-01
DAV: 22 -0.107254150606E+03 -0.79236E-05 -0.32232E-04 108 0.157E-02 0.102E-01
DAV: 23 -0.107254157155E+03 -0.65491E-05 -0.67625E-05 99 0.173E-02
57 F= -.10725416E+03 E0= -.10706304E+03 d E =-.114996E+01
BRION: g(F)= 0.240E+02 g(S)= 0.000E+00 retain N= 6 mean eig=25.13
eig: 138.109 11.275 0.914 0.003 0.233 0.233
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904378208467E+02 0.16816E+02 -0.13921E+03 162 0.955E+01 0.274E+01
DAV: 2 -0.166784425092E+03 -0.76347E+02 -0.29987E+02 171 0.284E+01 0.495E+01
DAV: 3 -0.120860962188E+03 0.45923E+02 -0.11148E+02 153 0.161E+01 0.353E+01
DAV: 4 -0.106169532586E+03 0.14691E+02 -0.38587E+01 207 0.953E+00 0.298E+01
DAV: 5 -0.102751326126E+03 0.34182E+01 -0.13922E+01 153 0.384E+00 0.239E+01
DAV: 6 -0.101098167061E+03 0.16532E+01 -0.38268E+00 180 0.260E+00 0.247E+01
DAV: 7 -0.992652966742E+02 0.18329E+01 -0.19805E+00 153 0.169E+00 0.221E+01
DAV: 8 -0.982032967251E+02 0.10620E+01 -0.68809E+00 189 0.186E+00 0.188E+01
DAV: 9 -0.995086931927E+02 -0.13054E+01 -0.10141E+01 171 0.261E+00 0.281E+01
DAV: 10 -0.980488482775E+02 0.14598E+01 -0.30840E+00 180 0.196E+00 0.184E+01
DAV: 11 -0.974241661269E+02 0.62468E+00 -0.15661E+00 153 0.129E+00 0.116E+01
DAV: 12 -0.972845727177E+02 0.13959E+00 -0.60996E-01 162 0.726E-01 0.102E+01
DAV: 13 -0.972199041474E+02 0.64669E-01 -0.49658E-02 162 0.326E-01 0.989E+00
DAV: 14 -0.971975317647E+02 0.22372E-01 -0.68109E-02 180 0.243E-01 0.980E+00
DAV: 15 -0.972743530370E+02 -0.76821E-01 -0.63829E-01 180 0.319E-01 0.101E+01
DAV: 16 -0.971675976772E+02 0.10676E+00 -0.20300E-01 189 0.501E-01 0.937E+00
DAV: 17 -0.970949319269E+02 0.72666E-01 -0.12157E+00 207 0.560E-01 0.985E+00
DAV: 18 -0.969897680638E+02 0.10516E+00 -0.80087E-01 189 0.556E-01 0.732E+00
DAV: 19 -0.970394620888E+02 -0.49694E-01 -0.16204E+00 189 0.666E-01 0.112E+01
DAV: 20 -0.969934928302E+02 0.45969E-01 -0.19603E+00 180 0.745E-01 0.885E+00
DAV: 21 -0.971701488511E+02 -0.17666E+00 -0.19973E+00 189 0.773E-01 0.155E+01
DAV: 22 -0.971251340402E+02 0.45015E-01 -0.18789E-01 171 0.494E-01 0.176E+01
DAV: 23 -0.969429285302E+02 0.18221E+00 -0.10137E-01 162 0.246E-01 0.146E+01
DAV: 24 -0.969204597405E+02 0.22469E-01 -0.77583E-02 171 0.217E-01 0.126E+01
DAV: 25 -0.968306181512E+02 0.89842E-01 -0.17439E-01 207 0.340E-01 0.620E+00
DAV: 26 -0.968922691376E+02 -0.61651E-01 -0.13447E-01 162 0.371E-01 0.361E+00
DAV: 27 -0.968844963621E+02 0.77728E-02 -0.48786E-02 162 0.278E-01 0.318E+00
DAV: 28 -0.968783522171E+02 0.61441E-02 -0.16376E-01 198 0.191E-01 0.336E+00
DAV: 29 -0.969114615624E+02 -0.33109E-01 -0.29921E-02 162 0.229E-01 0.477E+00
DAV: 30 -0.968911949943E+02 0.20267E-01 -0.42352E-03 162 0.120E-01 0.424E+00
DAV: 31 -0.968670006309E+02 0.24194E-01 -0.53611E-02 207 0.114E-01 0.105E+00
DAV: 32 -0.968846944781E+02 -0.17694E-01 -0.98811E-03 162 0.176E-01 0.147E+00
DAV: 33 -0.968817170605E+02 0.29774E-02 -0.41947E-02 162 0.113E-01 0.147E+00
DAV: 34 -0.968840143171E+02 -0.22973E-02 -0.12800E-02 162 0.121E-01 0.705E-01
DAV: 35 -0.968842231626E+02 -0.20885E-03 -0.60287E-03 162 0.844E-02 0.573E-01
DAV: 36 -0.968844491105E+02 -0.22595E-03 -0.25675E-03 162 0.623E-02 0.505E-01
DAV: 37 -0.968839540829E+02 0.49503E-03 -0.21573E-03 153 0.508E-02 0.216E-01
DAV: 38 -0.968847070526E+02 -0.75297E-03 -0.49113E-04 153 0.369E-02 0.171E-01
DAV: 39 -0.968846825917E+02 0.24461E-04 -0.25963E-04 144 0.175E-02 0.101E-01
DAV: 40 -0.968849592150E+02 -0.27662E-03 -0.69726E-05 135 0.184E-02 0.106E-01
DAV: 41 -0.968850164956E+02 -0.57281E-04 -0.16673E-04 99 0.830E-03 0.773E-02
DAV: 42 -0.968851029694E+02 -0.86474E-04 -0.18657E-05 135 0.159E-02 0.799E-02
DAV: 43 -0.968851181666E+02 -0.15197E-04 -0.31013E-05 99 0.551E-03 0.321E-02
DAV: 44 -0.968851563355E+02 -0.38169E-04 -0.92448E-06 99 0.644E-03 0.124E-02
DAV: 45 -0.968851694885E+02 -0.13153E-04 -0.98674E-06 99 0.404E-03 0.323E-02
DAV: 46 -0.968851715564E+02 -0.20680E-05 -0.49499E-06 99 0.407E-03
58 F= -.96885172E+02 E0= -.96711298E+02 d E =0.103690E+02
BRION: g(F)= 0.113E+02 g(S)= 0.000E+00 retain N= 7 mean eig=56.70
eig: 373.104 13.331 9.248 0.959 0.003 0.143 0.143
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.951280611388E+02 0.17571E+01 -0.23637E+02 144 0.420E+01 0.887E+00
DAV: 2 -0.123027778124E+03 -0.27900E+02 -0.52729E+01 180 0.100E+01 0.427E+01
DAV: 3 -0.993992177594E+02 0.23629E+02 -0.17314E+01 144 0.509E+00 0.246E+01
DAV: 4 -0.979465393143E+02 0.14527E+01 -0.26357E+00 162 0.276E+00 0.256E+01
DAV: 5 -0.970685484383E+02 0.87799E+00 -0.54827E+00 171 0.189E+00 0.213E+01
DAV: 6 -0.971874868967E+02 -0.11894E+00 -0.20505E+00 162 0.182E+00 0.253E+01
DAV: 7 -0.958564493604E+02 0.13310E+01 -0.27423E+00 162 0.120E+00 0.130E+01
DAV: 8 -0.965236296174E+02 -0.66718E+00 -0.29666E+00 171 0.112E+00 0.191E+01
DAV: 9 -0.961005076406E+02 0.42312E+00 -0.72032E+00 189 0.132E+00 0.140E+01
DAV: 10 -0.956272878633E+02 0.47322E+00 -0.18938E+00 189 0.967E-01 0.662E+00
DAV: 11 -0.955625701628E+02 0.64718E-01 -0.57271E-01 171 0.636E-01 0.498E+00
DAV: 12 -0.955402020384E+02 0.22368E-01 -0.28403E-01 180 0.441E-01 0.339E+00
DAV: 13 -0.955751346314E+02 -0.34933E-01 -0.27141E-01 171 0.342E-01 0.376E+00
DAV: 14 -0.955875719680E+02 -0.12437E-01 -0.22686E-01 180 0.339E-01 0.338E+00
DAV: 15 -0.955892101710E+02 -0.16382E-02 -0.21580E-01 180 0.428E-01 0.271E+00
DAV: 16 -0.956009609236E+02 -0.11751E-01 -0.18706E-01 189 0.432E-01 0.292E+00
DAV: 17 -0.955923714674E+02 0.85895E-02 -0.21711E-01 180 0.347E-01 0.273E+00
DAV: 18 -0.955818500167E+02 0.10521E-01 -0.15431E-01 171 0.253E-01 0.181E+00
DAV: 19 -0.955744588590E+02 0.73912E-02 -0.42947E-02 180 0.203E-01 0.162E+00
DAV: 20 -0.955841940161E+02 -0.97352E-02 -0.50130E-02 207 0.189E-01 0.228E+00
DAV: 21 -0.955724519880E+02 0.11742E-01 -0.30465E-02 189 0.185E-01 0.128E+00
DAV: 22 -0.955783262727E+02 -0.58743E-02 -0.19483E-02 162 0.132E-01 0.109E+00
DAV: 23 -0.955837165137E+02 -0.53902E-02 -0.86549E-03 144 0.147E-01 0.140E+00
DAV: 24 -0.955788242734E+02 0.48922E-02 -0.51106E-03 153 0.876E-02 0.742E-01
DAV: 25 -0.955811950460E+02 -0.23708E-02 -0.94255E-03 180 0.747E-02 0.606E-01
DAV: 26 -0.955817257701E+02 -0.53072E-03 -0.49034E-03 162 0.939E-02 0.499E-01
DAV: 27 -0.955814478085E+02 0.27796E-03 -0.12067E-03 153 0.650E-02 0.107E-01
DAV: 28 -0.955819886436E+02 -0.54084E-03 -0.13591E-04 144 0.378E-02 0.736E-02
DAV: 29 -0.955820695110E+02 -0.80867E-04 -0.55234E-05 99 0.133E-02 0.362E-02
DAV: 30 -0.955821760818E+02 -0.10657E-03 -0.25158E-05 126 0.128E-02 0.276E-02
DAV: 31 -0.955822286379E+02 -0.52556E-04 -0.15640E-05 72 0.649E-03 0.303E-02
DAV: 32 -0.955822600651E+02 -0.31427E-04 -0.11187E-05 81 0.458E-03 0.147E-02
DAV: 33 -0.955823344055E+02 -0.74340E-04 -0.15523E-05 117 0.703E-03 0.133E-02
DAV: 34 -0.955823634066E+02 -0.29001E-04 -0.57517E-06 81 0.441E-03 0.843E-03
DAV: 35 -0.955823924418E+02 -0.29035E-04 -0.54357E-06 90 0.445E-03 0.147E-02
DAV: 36 -0.955824020096E+02 -0.95678E-05 -0.32703E-06 72 0.351E-03
59 F= -.95582402E+02 E0= -.95400566E+02 d E =0.130277E+01
BRION: g(F)= 0.564E+01 g(S)= 0.000E+00 retain N= 5 mean eig= 6.09
eig: 19.813 10.155 0.170 0.154 0.154
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.953138249656E+02 0.26857E+00 -0.29952E+01 144 0.156E+01 0.240E+00
DAV: 2 -0.990539770177E+02 -0.37402E+01 -0.62797E+00 162 0.283E+00 0.340E+01
DAV: 3 -0.955592408293E+02 0.34947E+01 -0.49342E+00 171 0.168E+00 0.150E+01
DAV: 4 -0.957994327826E+02 -0.24019E+00 -0.44066E+00 144 0.101E+00 0.151E+01
DAV: 5 -0.956231920419E+02 0.17624E+00 -0.68906E-01 162 0.933E-01 0.152E+01
DAV: 6 -0.952312688487E+02 0.39192E+00 -0.86561E-01 162 0.676E-01 0.326E+00
DAV: 7 -0.954636735334E+02 -0.23240E+00 -0.10206E+00 180 0.631E-01 0.651E+00
DAV: 8 -0.953321852883E+02 0.13149E+00 -0.67741E-01 180 0.502E-01 0.318E+00
DAV: 9 -0.953421573343E+02 -0.99720E-02 -0.20906E-01 162 0.317E-01 0.368E+00
DAV: 10 -0.953335083795E+02 0.86490E-02 -0.19094E-01 144 0.224E-01 0.270E+00
DAV: 11 -0.953413408796E+02 -0.78325E-02 -0.17393E-01 171 0.237E-01 0.239E+00
DAV: 12 -0.953286220803E+02 0.12719E-01 -0.76817E-02 162 0.196E-01 0.146E+00
DAV: 13 -0.953330917695E+02 -0.44697E-02 -0.32486E-02 180 0.178E-01 0.137E+00
DAV: 14 -0.953299873579E+02 0.31044E-02 -0.17407E-02 171 0.161E-01 0.882E-01
DAV: 15 -0.953316768806E+02 -0.16895E-02 -0.13671E-02 153 0.120E-01 0.843E-01
DAV: 16 -0.953307099981E+02 0.96688E-03 -0.11676E-02 171 0.111E-01 0.602E-01
DAV: 17 -0.953303217863E+02 0.38821E-03 -0.59183E-03 153 0.917E-02 0.390E-01
DAV: 18 -0.953305595118E+02 -0.23773E-03 -0.38326E-03 144 0.611E-02 0.403E-01
DAV: 19 -0.953303887591E+02 0.17075E-03 -0.36171E-03 162 0.498E-02 0.349E-01
DAV: 20 -0.953302185507E+02 0.17021E-03 -0.22121E-03 180 0.421E-02 0.281E-01
DAV: 21 -0.953303625248E+02 -0.14397E-03 -0.14446E-03 171 0.349E-02 0.250E-01
DAV: 22 -0.953301928674E+02 0.16966E-03 -0.50379E-04 117 0.271E-02 0.134E-01
DAV: 23 -0.953302959640E+02 -0.10310E-03 -0.91611E-05 126 0.185E-02 0.658E-02
DAV: 24 -0.953303932599E+02 -0.97296E-04 -0.42326E-05 72 0.125E-02 0.394E-02
DAV: 25 -0.953304468944E+02 -0.53634E-04 -0.47153E-05 81 0.120E-02 0.418E-02
DAV: 26 -0.953304524621E+02 -0.55677E-05 -0.24812E-05 72 0.737E-03
60 F= -.95330452E+02 E0= -.95146219E+02 d E =0.251950E+00
BRION: g(F)= 0.478E+01 g(S)= 0.000E+00 retain N= 6 mean eig=44.58
eig: 250.711 14.013 2.109 0.299 0.141 0.231
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.950259285218E+02 0.30452E+00 -0.11839E+02 144 0.282E+01 0.311E+00
DAV: 2 -0.982687798116E+02 -0.32429E+01 -0.10817E+01 162 0.402E+00 0.265E+01
DAV: 3 -0.958583102010E+02 0.24105E+01 -0.81585E+00 180 0.184E+00 0.182E+01
DAV: 4 -0.955822734266E+02 0.27604E+00 -0.44087E+00 162 0.122E+00 0.146E+01
DAV: 5 -0.958200198087E+02 -0.23775E+00 -0.42621E+00 162 0.811E-01 0.152E+01
DAV: 6 -0.955887135617E+02 0.23131E+00 -0.28899E+00 189 0.857E-01 0.113E+01
DAV: 7 -0.954157644811E+02 0.17295E+00 -0.15894E+00 162 0.707E-01 0.944E+00
DAV: 8 -0.954201383172E+02 -0.43738E-02 -0.22978E+00 180 0.630E-01 0.865E+00
DAV: 9 -0.952632695049E+02 0.15687E+00 -0.71141E-01 189 0.532E-01 0.402E+00
DAV: 10 -0.952804896626E+02 -0.17220E-01 -0.12356E-01 162 0.314E-01 0.411E+00
DAV: 11 -0.952702366561E+02 0.10253E-01 -0.14398E-01 153 0.208E-01 0.368E+00
DAV: 12 -0.952747448412E+02 -0.45082E-02 -0.69801E-02 171 0.153E-01 0.347E+00
DAV: 13 -0.952846628710E+02 -0.99180E-02 -0.76663E-02 189 0.201E-01 0.320E+00
DAV: 14 -0.952826223409E+02 0.20405E-02 -0.13827E-01 180 0.245E-01 0.236E+00
DAV: 15 -0.952837042756E+02 -0.10819E-02 -0.53384E-02 180 0.290E-01 0.160E+00
DAV: 16 -0.952808947222E+02 0.28096E-02 -0.22773E-02 153 0.210E-01 0.132E+00
DAV: 17 -0.952795527594E+02 0.13420E-02 -0.12467E-02 162 0.140E-01 0.130E+00
DAV: 18 -0.952783565722E+02 0.11962E-02 -0.73660E-03 171 0.110E-01 0.105E+00
DAV: 19 -0.952783429097E+02 0.13663E-04 -0.71268E-03 144 0.747E-02 0.871E-01
DAV: 20 -0.952792185446E+02 -0.87563E-03 -0.59986E-03 153 0.734E-02 0.634E-01
DAV: 21 -0.952794730587E+02 -0.25451E-03 -0.33955E-03 171 0.682E-02 0.442E-01
DAV: 22 -0.952801645008E+02 -0.69144E-03 -0.12470E-03 153 0.557E-02 0.315E-01
DAV: 23 -0.952802758360E+02 -0.11134E-03 -0.43729E-04 144 0.409E-02 0.184E-01
DAV: 24 -0.952805370633E+02 -0.26123E-03 -0.69072E-04 135 0.291E-02 0.189E-01
DAV: 25 -0.952804398461E+02 0.97217E-04 -0.70380E-04 117 0.181E-02 0.154E-01
DAV: 26 -0.952804154871E+02 0.24359E-04 -0.10109E-04 108 0.160E-02 0.693E-02
DAV: 27 -0.952805172273E+02 -0.10174E-03 -0.30310E-05 90 0.131E-02 0.321E-02
DAV: 28 -0.952805504482E+02 -0.33221E-04 -0.17751E-05 72 0.954E-03 0.238E-02
DAV: 29 -0.952805609634E+02 -0.10515E-04 -0.42998E-06 72 0.543E-03 0.213E-02
DAV: 30 -0.952805655818E+02 -0.46184E-05 -0.50052E-06 72 0.389E-03
61 F= -.95280566E+02 E0= -.95099759E+02 d E =0.498869E-01
BRION: g(F)= 0.546E+01 g(S)= 0.000E+00 retain N= 7 mean eig=40.59
eig: 249.422 28.574 3.833 1.879 0.189 0.110 0.127
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.945736803437E+02 0.70688E+00 -0.60269E+01 153 0.222E+01 0.294E+00
DAV: 2 -0.978157981093E+02 -0.32421E+01 -0.82330E+00 198 0.378E+00 0.239E+01
DAV: 3 -0.960461590817E+02 0.17696E+01 -0.38331E+00 171 0.183E+00 0.191E+01
DAV: 4 -0.957186839881E+02 0.32748E+00 -0.26350E+00 153 0.123E+00 0.175E+01
DAV: 5 -0.948034571836E+02 0.91523E+00 -0.11257E+00 162 0.101E+00 0.959E+00
DAV: 6 -0.947302079569E+02 0.73249E-01 -0.22690E+00 171 0.669E-01 0.683E+00
DAV: 7 -0.947083880834E+02 0.21820E-01 -0.70266E-01 189 0.567E-01 0.542E+00
DAV: 8 -0.948394299556E+02 -0.13104E+00 -0.10322E+00 198 0.669E-01 0.960E+00
DAV: 9 -0.946601266452E+02 0.17930E+00 -0.10151E+00 198 0.577E-01 0.489E+00
DAV: 10 -0.946630128520E+02 -0.28862E-02 -0.22698E-01 189 0.456E-01 0.364E+00
DAV: 11 -0.946457192760E+02 0.17294E-01 -0.13465E-01 153 0.335E-01 0.198E+00
DAV: 12 -0.946553295989E+02 -0.96103E-02 -0.99974E-02 216 0.274E-01 0.234E+00
DAV: 13 -0.946481948711E+02 0.71347E-02 -0.11130E-01 180 0.227E-01 0.196E+00
DAV: 14 -0.946439162578E+02 0.42786E-02 -0.57249E-02 198 0.183E-01 0.146E+00
DAV: 15 -0.946442518025E+02 -0.33554E-03 -0.18350E-02 162 0.145E-01 0.125E+00
DAV: 16 -0.946438431946E+02 0.40861E-03 -0.14016E-02 162 0.110E-01 0.726E-01
DAV: 17 -0.946453713638E+02 -0.15282E-02 -0.12133E-02 162 0.926E-02 0.745E-01
DAV: 18 -0.946446176401E+02 0.75372E-03 -0.69477E-03 144 0.899E-02 0.475E-01
DAV: 19 -0.946448849225E+02 -0.26728E-03 -0.59114E-03 153 0.629E-02 0.447E-01
DAV: 20 -0.946442498314E+02 0.63509E-03 -0.37373E-03 153 0.453E-02 0.219E-01
DAV: 21 -0.946446233177E+02 -0.37349E-03 -0.13105E-03 144 0.369E-02 0.315E-01
DAV: 22 -0.946443150019E+02 0.30832E-03 -0.10670E-03 135 0.276E-02 0.124E-01
DAV: 23 -0.946444558275E+02 -0.14083E-03 -0.28841E-04 117 0.226E-02 0.855E-02
DAV: 24 -0.946444880637E+02 -0.32236E-04 -0.20840E-04 99 0.181E-02 0.989E-02
DAV: 25 -0.946444586667E+02 0.29397E-04 -0.14447E-04 72 0.117E-02 0.483E-02
DAV: 26 -0.946444754097E+02 -0.16743E-04 -0.18946E-05 72 0.873E-03 0.232E-02
DAV: 27 -0.946444906215E+02 -0.15212E-04 -0.31693E-06 72 0.523E-03 0.170E-02
DAV: 28 -0.946445131134E+02 -0.22492E-04 -0.47457E-06 72 0.448E-03 0.117E-02
DAV: 29 -0.946445262339E+02 -0.13120E-04 -0.33439E-06 72 0.376E-03 0.141E-02
DAV: 30 -0.946445326827E+02 -0.64488E-05 -0.21117E-06 72 0.308E-03
62 F= -.94644533E+02 E0= -.94461561E+02 d E =0.636033E+00
BRION: g(F)= 0.463E+01 g(S)= 0.000E+00 retain N= 8 mean eig=*****
eig: 770.212 55.933 3.947 2.507 0.814 0.100 0.179 0.141
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.892100591255E+02 0.54345E+01 -0.55728E+02 144 0.641E+01 0.130E+01
DAV: 2 -0.118342433519E+03 -0.29132E+02 -0.72245E+01 144 0.145E+01 0.481E+01
DAV: 3 -0.101310221154E+03 0.17032E+02 -0.84302E+01 153 0.607E+00 0.385E+01
DAV: 4 -0.982040081243E+02 0.31062E+01 -0.36469E+01 162 0.425E+00 0.272E+01
DAV: 5 -0.964647507143E+02 0.17393E+01 -0.16885E+01 153 0.363E+00 0.292E+01
DAV: 6 -0.923209443327E+02 0.41438E+01 -0.37415E+00 162 0.269E+00 0.187E+01
DAV: 7 -0.926194512570E+02 -0.29851E+00 -0.41789E+00 216 0.221E+00 0.179E+01
DAV: 8 -0.927923166792E+02 -0.17287E+00 -0.43327E+00 198 0.162E+00 0.276E+01
DAV: 9 -0.917487705270E+02 0.10435E+01 -0.66441E+00 153 0.130E+00 0.147E+01
DAV: 10 -0.915187528690E+02 0.23002E+00 -0.13989E+00 171 0.897E-01 0.817E+00
DAV: 11 -0.917011458859E+02 -0.18239E+00 -0.13748E+00 198 0.836E-01 0.117E+01
DAV: 12 -0.914475655927E+02 0.25358E+00 -0.15626E+00 207 0.740E-01 0.560E+00
DAV: 13 -0.914793660261E+02 -0.31800E-01 -0.31701E-01 162 0.529E-01 0.629E+00
DAV: 14 -0.914387915737E+02 0.40574E-01 -0.23399E-01 171 0.426E-01 0.502E+00
DAV: 15 -0.914850543320E+02 -0.46263E-01 -0.59393E-01 153 0.315E-01 0.488E+00
DAV: 16 -0.914319004078E+02 0.53154E-01 -0.32460E-01 153 0.271E-01 0.282E+00
DAV: 17 -0.914566221291E+02 -0.24722E-01 -0.15207E-01 162 0.245E-01 0.327E+00
DAV: 18 -0.914451413256E+02 0.11481E-01 -0.51572E-02 189 0.277E-01 0.309E+00
DAV: 19 -0.914527738983E+02 -0.76326E-02 -0.10107E-01 180 0.242E-01 0.383E+00
DAV: 20 -0.914386648751E+02 0.14109E-01 -0.31611E-02 180 0.206E-01 0.349E+00
DAV: 21 -0.914291579481E+02 0.95069E-02 -0.23553E-02 162 0.148E-01 0.236E+00
DAV: 22 -0.914349173848E+02 -0.57594E-02 -0.47051E-02 180 0.148E-01 0.192E+00
DAV: 23 -0.914273211577E+02 0.75962E-02 -0.28554E-02 153 0.180E-01 0.746E-01
DAV: 24 -0.914303255310E+02 -0.30044E-02 -0.10221E-02 144 0.110E-01 0.807E-01
DAV: 25 -0.914287002464E+02 0.16253E-02 -0.44665E-03 144 0.826E-02 0.546E-01
DAV: 26 -0.914284991726E+02 0.20107E-03 -0.28253E-03 153 0.494E-02 0.414E-01
DAV: 27 -0.914289605039E+02 -0.46133E-03 -0.27141E-03 171 0.490E-02 0.385E-01
DAV: 28 -0.914293362523E+02 -0.37575E-03 -0.62793E-04 144 0.499E-02 0.157E-01
DAV: 29 -0.914295493974E+02 -0.21315E-03 -0.46986E-04 144 0.274E-02 0.232E-01
DAV: 30 -0.914294599735E+02 0.89424E-04 -0.15597E-04 135 0.253E-02 0.160E-01
DAV: 31 -0.914295334031E+02 -0.73430E-04 -0.75848E-05 108 0.148E-02 0.108E-01
DAV: 32 -0.914296352312E+02 -0.10183E-03 -0.12555E-04 99 0.132E-02 0.657E-02
DAV: 33 -0.914297023888E+02 -0.67158E-04 -0.22733E-05 90 0.135E-02 0.181E-02
DAV: 34 -0.914297694215E+02 -0.67033E-04 -0.11858E-05 108 0.686E-03 0.257E-02
DAV: 35 -0.914298010693E+02 -0.31648E-04 -0.45910E-06 72 0.444E-03 0.201E-02
DAV: 36 -0.914298246523E+02 -0.23583E-04 -0.40302E-06 81 0.371E-03 0.673E-03
DAV: 37 -0.914298455082E+02 -0.20856E-04 -0.32029E-06 72 0.390E-03 0.320E-03
DAV: 38 -0.914298524868E+02 -0.69786E-05 -0.15532E-06 72 0.317E-03
63 F= -.91429852E+02 E0= -.91247340E+02 d E =0.321468E+01
BRION: g(F)= 0.157E+01 g(S)= 0.000E+00 retain N= 9 mean eig=98.30
eig: 768.158 81.996 26.814 3.996 2.534 0.721 0.146 0.141 0.202
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.911046480100E+02 0.32520E+00 -0.13358E+01 144 0.998E+00 0.124E+00
DAV: 2 -0.923854344403E+02 -0.12808E+01 -0.36873E+00 180 0.140E+00 0.203E+01
DAV: 3 -0.912014357216E+02 0.11840E+01 -0.22264E+00 189 0.118E+00 0.112E+01
DAV: 4 -0.911830640207E+02 0.18372E-01 -0.13703E+00 171 0.823E-01 0.931E+00
DAV: 5 -0.911977919095E+02 -0.14728E-01 -0.81910E-01 144 0.523E-01 0.942E+00
DAV: 6 -0.911186310301E+02 0.79161E-01 -0.52207E-01 171 0.450E-01 0.456E+00
DAV: 7 -0.911513494995E+02 -0.32718E-01 -0.40170E-01 171 0.430E-01 0.586E+00
DAV: 8 -0.911613121484E+02 -0.99626E-02 -0.54442E-01 180 0.392E-01 0.529E+00
DAV: 9 -0.911130030005E+02 0.48309E-01 -0.22333E-01 171 0.371E-01 0.272E+00
DAV: 10 -0.911094229894E+02 0.35800E-02 -0.76474E-02 153 0.223E-01 0.143E+00
DAV: 11 -0.911195141455E+02 -0.10091E-01 -0.32830E-02 171 0.172E-01 0.183E+00
DAV: 12 -0.911146635772E+02 0.48506E-02 -0.31574E-02 153 0.160E-01 0.129E+00
DAV: 13 -0.911128381801E+02 0.18254E-02 -0.19975E-02 144 0.112E-01 0.677E-01
DAV: 14 -0.911151155763E+02 -0.22774E-02 -0.76125E-03 189 0.993E-02 0.781E-01
DAV: 15 -0.911135472054E+02 0.15684E-02 -0.64386E-03 171 0.799E-02 0.414E-01
DAV: 16 -0.911138978228E+02 -0.35062E-03 -0.32384E-03 180 0.658E-02 0.338E-01
DAV: 17 -0.911140709341E+02 -0.17311E-03 -0.27720E-03 180 0.500E-02 0.424E-01
DAV: 18 -0.911137604068E+02 0.31053E-03 -0.17387E-03 153 0.474E-02 0.269E-01
DAV: 19 -0.911135771386E+02 0.18327E-03 -0.92999E-04 162 0.369E-02 0.108E-01
DAV: 20 -0.911137426758E+02 -0.16554E-03 -0.25032E-04 135 0.224E-02 0.113E-01
DAV: 21 -0.911137362300E+02 0.64458E-05 -0.20849E-04 99 0.154E-02 0.979E-02
DAV: 22 -0.911137256585E+02 0.10572E-04 -0.99797E-05 81 0.120E-02 0.377E-02
DAV: 23 -0.911137370258E+02 -0.11367E-04 -0.11511E-05 72 0.784E-03 0.218E-02
DAV: 24 -0.911137450341E+02 -0.80082E-05 -0.25535E-05 72 0.567E-03
64 F= -.91113745E+02 E0= -.90933817E+02 d E =0.316107E+00
BRION: g(F)= 0.128E+01 g(S)= 0.000E+00 retain N= 8 mean eig=40.64
eig: 308.165 7.092 3.530 2.308 2.308 0.208 0.442 1.030
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904754612567E+02 0.63828E+00 -0.53920E+01 153 0.201E+01 0.161E+00
DAV: 2 -0.915236889112E+02 -0.10482E+01 -0.42523E+00 162 0.252E+00 0.178E+01
DAV: 3 -0.906471171392E+02 0.87657E+00 -0.28890E+00 153 0.120E+00 0.119E+01
DAV: 4 -0.907021770147E+02 -0.55060E-01 -0.14138E+00 171 0.805E-01 0.111E+01
DAV: 5 -0.906172260820E+02 0.84951E-01 -0.10400E+00 171 0.679E-01 0.862E+00
DAV: 6 -0.906048737991E+02 0.12352E-01 -0.10084E+00 171 0.597E-01 0.922E+00
DAV: 7 -0.906181418337E+02 -0.13268E-01 -0.77151E-01 171 0.566E-01 0.768E+00
DAV: 8 -0.906109009879E+02 0.72408E-02 -0.70304E-01 180 0.533E-01 0.737E+00
DAV: 9 -0.905412509930E+02 0.69650E-01 -0.60357E-01 162 0.402E-01 0.332E+00
DAV: 10 -0.905514498147E+02 -0.10199E-01 -0.17260E-01 171 0.312E-01 0.280E+00
DAV: 11 -0.905446088331E+02 0.68410E-02 -0.69626E-02 171 0.239E-01 0.179E+00
DAV: 12 -0.905454788098E+02 -0.86998E-03 -0.51802E-02 144 0.167E-01 0.154E+00
DAV: 13 -0.905449362217E+02 0.54259E-03 -0.37941E-02 180 0.126E-01 0.114E+00
DAV: 14 -0.905454085433E+02 -0.47232E-03 -0.20545E-02 153 0.122E-01 0.102E+00
DAV: 15 -0.905449552809E+02 0.45326E-03 -0.13270E-02 180 0.107E-01 0.846E-01
DAV: 16 -0.905457967675E+02 -0.84149E-03 -0.11779E-02 180 0.105E-01 0.873E-01
DAV: 17 -0.905444118679E+02 0.13849E-02 -0.56397E-03 162 0.101E-01 0.442E-01
DAV: 18 -0.905445966318E+02 -0.18476E-03 -0.29341E-03 171 0.606E-02 0.404E-01
DAV: 19 -0.905444183727E+02 0.17826E-03 -0.19452E-03 144 0.492E-02 0.244E-01
DAV: 20 -0.905448157690E+02 -0.39740E-03 -0.18616E-03 153 0.412E-02 0.345E-01
DAV: 21 -0.905443198713E+02 0.49590E-03 -0.15380E-03 144 0.364E-02 0.100E-01
DAV: 22 -0.905445152348E+02 -0.19536E-03 -0.20510E-04 126 0.253E-02 0.972E-02
DAV: 23 -0.905445355501E+02 -0.20315E-04 -0.17437E-04 90 0.121E-02 0.924E-02
DAV: 24 -0.905445361171E+02 -0.56701E-06 -0.62492E-05 81 0.120E-02
65 F= -.90544536E+02 E0= -.90361385E+02 d E =0.569209E+00
BRION: g(F)= 0.102E+01 g(S)= 0.000E+00 retain N= 9 mean eig=76.13
eig: 446.134221.289 6.114 6.114 0.207 1.768 1.768 0.671 1.067
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904481230934E+02 0.96412E-01 -0.32713E+00 162 0.506E+00 0.389E-01
DAV: 2 -0.905647904123E+02 -0.11667E+00 -0.31570E-01 162 0.596E-01 0.733E+00
DAV: 3 -0.904485402315E+02 0.11625E+00 -0.40247E-01 153 0.402E-01 0.409E+00
DAV: 4 -0.904476730356E+02 0.86720E-03 -0.10547E-01 180 0.263E-01 0.208E+00
DAV: 5 -0.904564664620E+02 -0.87934E-02 -0.49771E-02 162 0.181E-01 0.212E+00
DAV: 6 -0.904557967004E+02 0.66976E-03 -0.53072E-02 180 0.179E-01 0.209E+00
DAV: 7 -0.904541498009E+02 0.16469E-02 -0.56084E-02 162 0.168E-01 0.200E+00
DAV: 8 -0.904514658976E+02 0.26839E-02 -0.29008E-02 153 0.139E-01 0.105E+00
DAV: 9 -0.904521749195E+02 -0.70902E-03 -0.10714E-02 153 0.126E-01 0.869E-01
DAV: 10 -0.904518484599E+02 0.32646E-03 -0.10029E-02 162 0.969E-02 0.867E-01
DAV: 11 -0.904506520982E+02 0.11964E-02 -0.47341E-03 162 0.742E-02 0.304E-01
DAV: 12 -0.904515321533E+02 -0.88006E-03 -0.17997E-03 135 0.574E-02 0.379E-01
DAV: 13 -0.904513905817E+02 0.14157E-03 -0.16488E-03 162 0.483E-02 0.271E-01
DAV: 14 -0.904512861687E+02 0.10441E-03 -0.63552E-04 171 0.389E-02 0.172E-01
DAV: 15 -0.904512894158E+02 -0.32471E-05 -0.46090E-04 126 0.249E-02 0.163E-01
DAV: 16 -0.904513041595E+02 -0.14744E-04 -0.27056E-04 135 0.225E-02 0.129E-01
DAV: 17 -0.904513055713E+02 -0.14118E-05 -0.29530E-04 108 0.186E-02 0.987E-02
DAV: 18 -0.904512766561E+02 0.28915E-04 -0.14606E-04 108 0.159E-02 0.620E-02
DAV: 19 -0.904512957651E+02 -0.19109E-04 -0.67151E-05 90 0.116E-02 0.556E-02
DAV: 20 -0.904513018160E+02 -0.60509E-05 -0.61421E-05 72 0.747E-03
66 F= -.90451302E+02 E0= -.90266478E+02 d E =0.932343E-01
BRION: g(F)= 0.988E+00 g(S)= 0.000E+00 retain N= 9 mean eig=45.55
eig: 195.680195.680 6.046 4.261 4.261 0.236 1.560 1.560 0.653
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904458454920E+02 0.54503E-02 -0.23356E+00 162 0.439E+00 0.762E-01
DAV: 2 -0.912798958774E+02 -0.83405E+00 -0.21163E+00 216 0.832E-01 0.197E+01
DAV: 3 -0.904134379528E+02 0.86646E+00 -0.21599E+00 198 0.892E-01 0.799E+00
DAV: 4 -0.904395523181E+02 -0.26114E-01 -0.54849E-01 171 0.550E-01 0.428E+00
DAV: 5 -0.904660469350E+02 -0.26495E-01 -0.23104E-01 171 0.335E-01 0.413E+00
DAV: 6 -0.904542229382E+02 0.11824E-01 -0.14470E-01 189 0.243E-01 0.322E+00
DAV: 7 -0.904596997522E+02 -0.54768E-02 -0.18583E-01 171 0.238E-01 0.360E+00
DAV: 8 -0.904679800685E+02 -0.82803E-02 -0.12124E-01 198 0.279E-01 0.370E+00
DAV: 9 -0.904481082139E+02 0.19872E-01 -0.91636E-02 171 0.275E-01 0.222E+00
DAV: 10 -0.904448322611E+02 0.32760E-02 -0.41659E-02 162 0.177E-01 0.907E-01
DAV: 11 -0.904466209163E+02 -0.17887E-02 -0.93884E-03 162 0.109E-01 0.495E-01
DAV: 12 -0.904487885812E+02 -0.21677E-02 -0.53444E-03 198 0.766E-02 0.839E-01
DAV: 13 -0.904462105314E+02 0.25780E-02 -0.62748E-03 153 0.885E-02 0.324E-01
DAV: 14 -0.904471894234E+02 -0.97889E-03 -0.14367E-03 153 0.686E-02 0.308E-01
DAV: 15 -0.904469741173E+02 0.21531E-03 -0.90741E-04 162 0.382E-02 0.121E-01
DAV: 16 -0.904471911052E+02 -0.21699E-03 -0.32942E-04 153 0.268E-02 0.199E-01
DAV: 17 -0.904470975629E+02 0.93542E-04 -0.44137E-04 117 0.187E-02 0.152E-01
DAV: 18 -0.904470484432E+02 0.49120E-04 -0.18862E-04 99 0.166E-02 0.496E-02
DAV: 19 -0.904470914767E+02 -0.43033E-04 -0.88957E-05 99 0.112E-02 0.729E-02
DAV: 20 -0.904470773421E+02 0.14135E-04 -0.86461E-05 72 0.794E-03 0.357E-02
DAV: 21 -0.904470798749E+02 -0.25328E-05 -0.30624E-05 72 0.669E-03
67 F= -.90447080E+02 E0= -.90262816E+02 d E =0.422194E-02
BRION: g(F)= 0.934E+00 g(S)= 0.000E+00 retain N= 10 mean eig=84.28
eig: 522.277289.611 15.566 7.271 3.151 0.190 1.256 1.256 1.411 0.799
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904461560775E+02 0.92126E-03 -0.14641E-03 144 0.105E-01 0.292E-02
DAV: 2 -0.904469271921E+02 -0.77111E-03 -0.25385E-03 189 0.283E-02 0.605E-01
DAV: 3 -0.904460977967E+02 0.82940E-03 -0.41399E-03 144 0.481E-02 0.558E-01
DAV: 4 -0.904457740102E+02 0.32379E-03 -0.14053E-03 135 0.462E-02 0.781E-02
DAV: 5 -0.904461765189E+02 -0.40251E-03 -0.20749E-04 117 0.291E-02 0.145E-01
DAV: 6 -0.904461761813E+02 0.33755E-06 -0.15521E-04 81 0.123E-02 0.138E-01
DAV: 7 -0.904461660927E+02 0.10089E-04 -0.12998E-04 72 0.119E-02 0.113E-01
DAV: 8 -0.904461609223E+02 0.51704E-05 -0.11580E-04 72 0.118E-02 0.720E-02
DAV: 9 -0.904461646038E+02 -0.36815E-05 -0.44539E-05 72 0.102E-02
68 F= -.90446165E+02 E0= -.90261848E+02 d E =0.915271E-03
BRION: g(F)= 0.935E+00 g(S)= 0.000E+00 retain N= 11 mean eig=77.51
eig: 524.385288.566 20.021 7.832 6.015 1.574 1.574 1.547 0.781 0.191
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.904377781009E+02 0.83828E-02 -0.15015E-01 162 0.115E+00 0.676E-01
DAV: 2 -0.910367670406E+02 -0.59899E+00 -0.14700E+00 216 0.433E-01 0.129E+01
DAV: 3 -0.904056605272E+02 0.63111E+00 -0.21013E+00 198 0.697E-01 0.502E+00
DAV: 4 -0.904348887692E+02 -0.29228E-01 -0.19644E-01 162 0.396E-01 0.288E+00
DAV: 5 -0.904378443693E+02 -0.29556E-02 -0.63927E-02 180 0.220E-01 0.180E+00
DAV: 6 -0.904390358024E+02 -0.11914E-02 -0.38750E-02 171 0.147E-01 0.165E+00
DAV: 7 -0.904473978856E+02 -0.83621E-02 -0.77575E-02 180 0.179E-01 0.315E+00
DAV: 8 -0.904362903306E+02 0.11108E-01 -0.63588E-02 162 0.194E-01 0.184E+00
DAV: 9 -0.904373607642E+02 -0.10704E-02 -0.32904E-02 153 0.165E-01 0.124E+00
DAV: 10 -0.904371364654E+02 0.22430E-03 -0.12335E-02 153 0.126E-01 0.100E+00
DAV: 11 -0.904355737222E+02 0.15627E-02 -0.84340E-03 153 0.878E-02 0.308E-01
DAV: 12 -0.904366006088E+02 -0.10269E-02 -0.23850E-03 144 0.552E-02 0.297E-01
DAV: 13 -0.904368162131E+02 -0.21560E-03 -0.24314E-03 180 0.471E-02 0.418E-01
DAV: 14 -0.904361989474E+02 0.61727E-03 -0.16696E-03 153 0.485E-02 0.150E-01
DAV: 15 -0.904364054087E+02 -0.20646E-03 -0.39353E-04 153 0.309E-02 0.158E-01
DAV: 16 -0.904363292102E+02 0.76199E-04 -0.18052E-04 108 0.221E-02 0.470E-02
DAV: 17 -0.904363751086E+02 -0.45898E-04 -0.10778E-04 90 0.121E-02 0.728E-02
DAV: 18 -0.904363800729E+02 -0.49644E-05 -0.97196E-05 72 0.883E-03
69 F= -.90436380E+02 E0= -.90252093E+02 d E =0.978453E-02
BRION: g(F)= 0.928E+00 g(S)= 0.000E+00 retain N= 12 mean eig=71.94
eig: 515.438304.825 21.417 8.613 6.353 1.839 1.722 1.722 0.203 0.011
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.903580543165E+02 0.78321E-01 -0.19073E+00 144 0.397E+00 0.114E+00
DAV: 2 -0.913393742792E+02 -0.98132E+00 -0.23500E+00 189 0.818E-01 0.135E+01
DAV: 3 -0.904610107503E+02 0.87836E+00 -0.20237E+00 198 0.861E-01 0.638E+00
DAV: 4 -0.904621728851E+02 -0.11621E-02 -0.94687E-01 162 0.574E-01 0.104E+01
DAV: 5 -0.903250156960E+02 0.13716E+00 -0.51295E-01 153 0.387E-01 0.206E+00
DAV: 6 -0.903560471657E+02 -0.31031E-01 -0.77674E-02 171 0.264E-01 0.158E+00
DAV: 7 -0.903760552243E+02 -0.20008E-01 -0.10958E-01 198 0.203E-01 0.366E+00
DAV: 8 -0.903622630185E+02 0.13792E-01 -0.16610E-01 171 0.207E-01 0.261E+00
DAV: 9 -0.903656784498E+02 -0.34154E-02 -0.77399E-02 198 0.216E-01 0.334E+00
DAV: 10 -0.903524759311E+02 0.13203E-01 -0.71023E-02 180 0.155E-01 0.101E+00
DAV: 11 -0.903556167583E+02 -0.31408E-02 -0.92589E-03 171 0.135E-01 0.649E-01
DAV: 12 -0.903558675654E+02 -0.25081E-03 -0.42732E-03 162 0.945E-02 0.765E-01
DAV: 13 -0.903568725319E+02 -0.10050E-02 -0.10423E-02 153 0.904E-02 0.104E+00
DAV: 14 -0.903545316101E+02 0.23409E-02 -0.11991E-02 153 0.830E-02 0.384E-01
DAV: 15 -0.903553876206E+02 -0.85601E-03 -0.23111E-03 162 0.603E-02 0.344E-01
DAV: 16 -0.903551159563E+02 0.27166E-03 -0.85489E-04 162 0.429E-02 0.162E-01
DAV: 17 -0.903552162464E+02 -0.10029E-03 -0.64646E-04 126 0.278E-02 0.155E-01
DAV: 18 -0.903552067484E+02 0.94981E-05 -0.50949E-04 144 0.203E-02 0.115E-01
DAV: 19 -0.903552237380E+02 -0.16990E-04 -0.39000E-04 108 0.165E-02 0.157E-01
DAV: 20 -0.903551514135E+02 0.72325E-04 -0.30104E-04 126 0.172E-02 0.597E-02
DAV: 21 -0.903551832668E+02 -0.31853E-04 -0.39643E-05 90 0.125E-02 0.566E-02
DAV: 22 -0.903551776539E+02 0.56129E-05 -0.27977E-05 72 0.736E-03
70 F= -.90355178E+02 E0= -.90169493E+02 d E =0.812024E-01
BRION: g(F)= 0.881E+00 g(S)= 0.000E+00 retain N= 13 mean eig=73.83
eig: 527.317382.871 21.714 8.196 8.196 5.699 2.006 1.316 1.316 0.841
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.898446097225E+02 0.51057E+00 -0.51284E+01 144 0.192E+01 0.370E+00
DAV: 2 -0.944143343636E+02 -0.45697E+01 -0.13270E+01 189 0.325E+00 0.203E+01
DAV: 3 -0.934736209635E+02 0.94071E+00 -0.11271E+01 171 0.246E+00 0.323E+01
DAV: 4 -0.906398961549E+02 0.28337E+01 -0.20364E+00 180 0.155E+00 0.128E+01
DAV: 5 -0.911588603518E+02 -0.51896E+00 -0.19457E+00 171 0.135E+00 0.268E+01
DAV: 6 -0.900144185725E+02 0.11444E+01 -0.17679E+00 162 0.106E+00 0.965E+00
DAV: 7 -0.899969643070E+02 0.17454E-01 -0.62814E-01 171 0.773E-01 0.793E+00
DAV: 8 -0.899641673136E+02 0.32797E-01 -0.43687E-01 171 0.516E-01 0.756E+00
DAV: 9 -0.899134556191E+02 0.50712E-01 -0.50080E-01 189 0.430E-01 0.660E+00
DAV: 10 -0.899286992356E+02 -0.15244E-01 -0.48605E-01 189 0.424E-01 0.698E+00
DAV: 11 -0.899549783651E+02 -0.26279E-01 -0.64830E-01 189 0.473E-01 0.590E+00
DAV: 12 -0.899115504271E+02 0.43428E-01 -0.41169E-01 198 0.429E-01 0.393E+00
DAV: 13 -0.898655890042E+02 0.45961E-01 -0.21165E-01 180 0.309E-01 0.175E+00
DAV: 14 -0.898676459027E+02 -0.20569E-02 -0.56779E-02 171 0.197E-01 0.141E+00
DAV: 15 -0.898712172492E+02 -0.35713E-02 -0.29936E-02 162 0.167E-01 0.142E+00
DAV: 16 -0.898684259984E+02 0.27913E-02 -0.21801E-02 180 0.143E-01 0.952E-01
DAV: 17 -0.898721422801E+02 -0.37163E-02 -0.25654E-02 171 0.129E-01 0.151E+00
DAV: 18 -0.898666663845E+02 0.54759E-02 -0.24553E-02 162 0.155E-01 0.107E+00
DAV: 19 -0.898679504774E+02 -0.12841E-02 -0.49539E-03 144 0.106E-01 0.884E-01
DAV: 20 -0.898676201778E+02 0.33030E-03 -0.51644E-03 153 0.620E-02 0.664E-01
DAV: 21 -0.898677899067E+02 -0.16973E-03 -0.53583E-03 162 0.615E-02 0.569E-01
DAV: 22 -0.898674561356E+02 0.33377E-03 -0.23648E-03 162 0.451E-02 0.388E-01
DAV: 23 -0.898672751997E+02 0.18094E-03 -0.23317E-03 153 0.358E-02 0.261E-01
DAV: 24 -0.898673626705E+02 -0.87471E-04 -0.33169E-04 135 0.285E-02 0.186E-01
DAV: 25 -0.898673792766E+02 -0.16606E-04 -0.32136E-04 108 0.171E-02 0.122E-01
DAV: 26 -0.898673822529E+02 -0.29762E-05 -0.69667E-05 90 0.161E-02
71 F= -.89867382E+02 E0= -.89671769E+02 d E =0.487795E+00
BRION: g(F)= 0.784E+00 g(S)= 0.000E+00 retain N= 14 mean eig=84.69
eig: 753.039371.817 22.920 8.392 8.392 9.488 5.826 1.812 1.812 1.300
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.894268678458E+02 0.44051E+00 -0.54195E+01 144 0.201E+01 0.268E+00
DAV: 2 -0.929997101238E+02 -0.35728E+01 -0.99456E+00 180 0.315E+00 0.220E+01
DAV: 3 -0.912993319372E+02 0.17004E+01 -0.41274E+00 171 0.208E+00 0.292E+01
DAV: 4 -0.897588615022E+02 0.15405E+01 -0.25555E+00 189 0.133E+00 0.108E+01
DAV: 5 -0.900595012013E+02 -0.30064E+00 -0.28891E+00 162 0.109E+00 0.208E+01
DAV: 6 -0.894339687027E+02 0.62553E+00 -0.16912E+00 162 0.787E-01 0.465E+00
DAV: 7 -0.895130249036E+02 -0.79056E-01 -0.38275E-01 153 0.548E-01 0.451E+00
DAV: 8 -0.895633787990E+02 -0.50354E-01 -0.45148E-01 189 0.463E-01 0.738E+00
DAV: 9 -0.895368739279E+02 0.26505E-01 -0.95948E-01 162 0.388E-01 0.622E+00
DAV: 10 -0.894958818738E+02 0.40992E-01 -0.38504E-01 153 0.345E-01 0.382E+00
DAV: 11 -0.894854529510E+02 0.10429E-01 -0.10381E-01 153 0.347E-01 0.246E+00
DAV: 12 -0.894978855813E+02 -0.12433E-01 -0.10022E-01 180 0.259E-01 0.367E+00
DAV: 13 -0.894853960923E+02 0.12489E-01 -0.12347E-01 180 0.240E-01 0.238E+00
DAV: 14 -0.894828513068E+02 0.25448E-02 -0.54204E-02 171 0.210E-01 0.136E+00
DAV: 15 -0.894837546714E+02 -0.90336E-03 -0.23960E-02 189 0.163E-01 0.102E+00
DAV: 16 -0.894827434470E+02 0.10112E-02 -0.14137E-02 189 0.117E-01 0.794E-01
DAV: 17 -0.894837134717E+02 -0.97002E-03 -0.17986E-02 162 0.924E-02 0.800E-01
DAV: 18 -0.894820685695E+02 0.16449E-02 -0.11895E-02 189 0.860E-02 0.427E-01
DAV: 19 -0.894827589650E+02 -0.69040E-03 -0.38567E-03 162 0.682E-02 0.579E-01
DAV: 20 -0.894819243850E+02 0.83458E-03 -0.33815E-03 153 0.660E-02 0.355E-01
DAV: 21 -0.894823351864E+02 -0.41080E-03 -0.18192E-03 153 0.547E-02 0.306E-01
DAV: 22 -0.894821703809E+02 0.16481E-03 -0.10668E-03 144 0.326E-02 0.120E-01
DAV: 23 -0.894822586155E+02 -0.88235E-04 -0.17872E-04 126 0.231E-02 0.137E-01
DAV: 24 -0.894822449439E+02 0.13672E-04 -0.14653E-04 90 0.124E-02 0.108E-01
DAV: 25 -0.894822485700E+02 -0.36261E-05 -0.72222E-05 72 0.114E-02
72 F= -.89482249E+02 E0= -.89277349E+02 d E =0.385134E+00
BRION: g(F)= 0.816E+00 g(S)= 0.000E+00 retain N= 15 mean eig=89.05
eig: 759.707317.703206.423 18.902 9.193 9.193 4.419 4.419 1.695 1.695
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.893018328038E+02 0.18041E+00 -0.17338E+01 144 0.112E+01 0.162E+00
DAV: 2 -0.909730690471E+02 -0.16712E+01 -0.42097E+00 198 0.162E+00 0.153E+01
DAV: 3 -0.895321254400E+02 0.14409E+01 -0.19939E+00 198 0.121E+00 0.127E+01
DAV: 4 -0.893579748977E+02 0.17415E+00 -0.92018E-01 162 0.772E-01 0.752E+00
DAV: 5 -0.893302331403E+02 0.27742E-01 -0.55755E-01 144 0.499E-01 0.540E+00
DAV: 6 -0.893219323521E+02 0.83008E-02 -0.39021E-01 171 0.352E-01 0.346E+00
DAV: 7 -0.893753573324E+02 -0.53425E-01 -0.18654E-01 234 0.355E-01 0.641E+00
DAV: 8 -0.893558363902E+02 0.19521E-01 -0.46807E-01 189 0.380E-01 0.632E+00
DAV: 9 -0.893007428874E+02 0.55094E-01 -0.28525E-01 180 0.306E-01 0.216E+00
DAV: 10 -0.893185688777E+02 -0.17826E-01 -0.79811E-02 153 0.266E-01 0.267E+00
DAV: 11 -0.893147791146E+02 0.37898E-02 -0.51493E-02 153 0.177E-01 0.178E+00
DAV: 12 -0.893157737487E+02 -0.99463E-03 -0.25535E-02 171 0.187E-01 0.110E+00
DAV: 13 -0.893186096819E+02 -0.28359E-02 -0.27461E-02 153 0.150E-01 0.137E+00
DAV: 14 -0.893129751048E+02 0.56346E-02 -0.15856E-02 162 0.117E-01 0.365E-01
DAV: 15 -0.893147488566E+02 -0.17738E-02 -0.40708E-03 144 0.700E-02 0.467E-01
DAV: 16 -0.893151202941E+02 -0.37144E-03 -0.81681E-03 162 0.572E-02 0.576E-01
DAV: 17 -0.893146403810E+02 0.47991E-03 -0.67755E-03 171 0.667E-02 0.386E-01
DAV: 18 -0.893146373351E+02 0.30459E-05 -0.19446E-03 162 0.562E-02 0.381E-01
DAV: 19 -0.893143225847E+02 0.31475E-03 -0.12618E-03 153 0.393E-02 0.165E-01
DAV: 20 -0.893144117658E+02 -0.89181E-04 -0.69739E-04 153 0.273E-02 0.123E-01
DAV: 21 -0.893144413575E+02 -0.29592E-04 -0.36820E-04 117 0.168E-02 0.122E-01
DAV: 22 -0.893144028633E+02 0.38494E-04 -0.18510E-04 90 0.128E-02 0.541E-02
DAV: 23 -0.893144197269E+02 -0.16864E-04 -0.21369E-05 81 0.991E-03 0.329E-02
DAV: 24 -0.893144314333E+02 -0.11706E-04 -0.12886E-05 72 0.665E-03 0.373E-02
DAV: 25 -0.893144389447E+02 -0.75114E-05 -0.22424E-05 72 0.541E-03
73 F= -.89314439E+02 E0= -.89107056E+02 d E =0.167810E+00
BRION: g(F)= 0.835E+00 g(S)= 0.000E+00 retain N= 15 mean eig=70.74
eig: 732.533219.919 56.444 16.642 11.437 7.947 4.472 4.472 3.176 1.505
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.884502047558E+02 0.86423E+00 -0.16391E+02 153 0.344E+01 0.431E+00
DAV: 2 -0.990342845614E+02 -0.10584E+02 -0.20148E+01 153 0.618E+00 0.417E+01
DAV: 3 -0.916211937423E+02 0.74131E+01 -0.43751E+00 153 0.266E+00 0.286E+01
DAV: 4 -0.901613431794E+02 0.14599E+01 -0.55452E+00 171 0.206E+00 0.236E+01
DAV: 5 -0.897203100855E+02 0.44103E+00 -0.50065E+00 189 0.152E+00 0.240E+01
DAV: 6 -0.888290875175E+02 0.89122E+00 -0.17583E+00 180 0.112E+00 0.794E+00
DAV: 7 -0.889798356081E+02 -0.15075E+00 -0.13508E+00 198 0.972E-01 0.108E+01
DAV: 8 -0.891879944503E+02 -0.20816E+00 -0.29756E+00 162 0.751E-01 0.114E+01
DAV: 9 -0.890424480096E+02 0.14555E+00 -0.10906E+00 180 0.752E-01 0.131E+01
DAV: 10 -0.888370284818E+02 0.20542E+00 -0.12470E+00 189 0.630E-01 0.747E+00
DAV: 11 -0.888148549134E+02 0.22174E-01 -0.32296E-01 144 0.443E-01 0.464E+00
DAV: 12 -0.888247117606E+02 -0.98568E-02 -0.21061E-01 162 0.379E-01 0.365E+00
DAV: 13 -0.888354338973E+02 -0.10722E-01 -0.23096E-01 198 0.367E-01 0.402E+00
DAV: 14 -0.888162553068E+02 0.19179E-01 -0.22058E-01 198 0.323E-01 0.314E+00
DAV: 15 -0.888113184729E+02 0.49368E-02 -0.91781E-02 189 0.273E-01 0.232E+00
DAV: 16 -0.888018089503E+02 0.95095E-02 -0.75424E-02 153 0.229E-01 0.131E+00
DAV: 17 -0.888056113938E+02 -0.38024E-02 -0.26240E-02 162 0.172E-01 0.120E+00
DAV: 18 -0.888077801082E+02 -0.21687E-02 -0.30208E-02 162 0.127E-01 0.153E+00
DAV: 19 -0.888034899184E+02 0.42902E-02 -0.27244E-02 171 0.135E-01 0.107E+00
DAV: 20 -0.888040654458E+02 -0.57553E-03 -0.84062E-03 162 0.110E-01 0.621E-01
DAV: 21 -0.888037985387E+02 0.26691E-03 -0.30712E-03 162 0.823E-02 0.714E-01
DAV: 22 -0.888030443651E+02 0.75417E-03 -0.14042E-03 144 0.544E-02 0.393E-01
DAV: 23 -0.888036298534E+02 -0.58549E-03 -0.11430E-03 162 0.382E-02 0.422E-01
DAV: 24 -0.888034297582E+02 0.20010E-03 -0.73125E-04 117 0.279E-02 0.209E-01
DAV: 25 -0.888035344173E+02 -0.10466E-03 -0.82391E-05 135 0.230E-02 0.128E-01
DAV: 26 -0.888036156960E+02 -0.81279E-04 -0.16692E-04 81 0.128E-02 0.112E-01
DAV: 27 -0.888036448619E+02 -0.29166E-04 -0.14539E-04 81 0.131E-02 0.719E-02
DAV: 28 -0.888036725173E+02 -0.27655E-04 -0.12104E-05 72 0.108E-02 0.761E-02
DAV: 29 -0.888036941138E+02 -0.21597E-04 -0.17520E-05 72 0.761E-03 0.403E-02
DAV: 30 -0.888037310089E+02 -0.36895E-04 -0.10055E-05 72 0.588E-03 0.259E-02
DAV: 31 -0.888037497429E+02 -0.18734E-04 -0.41148E-06 72 0.484E-03 0.108E-02
DAV: 32 -0.888037665531E+02 -0.16810E-04 -0.42165E-06 72 0.397E-03 0.198E-02
DAV: 33 -0.888037813024E+02 -0.14749E-04 -0.23197E-06 72 0.378E-03 0.190E-02
DAV: 34 -0.888037893715E+02 -0.80690E-05 -0.33151E-06 72 0.300E-03
74 F= -.88803789E+02 E0= -.88598251E+02 d E =0.510650E+00
BRION: g(F)= 0.746E+00 g(S)= 0.000E+00 retain N= 15 mean eig=79.83
eig: 839.906209.232 75.050 29.067 12.949 12.949 5.331 5.331 3.449 1.358
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.879223904503E+02 0.88139E+00 -0.22902E+02 153 0.467E+01 0.651E+00
DAV: 2 -0.102743954745E+03 -0.14822E+02 -0.23696E+01 171 0.836E+00 0.479E+01
DAV: 3 -0.911774461543E+02 0.11567E+02 -0.15632E+01 162 0.331E+00 0.241E+01
DAV: 4 -0.914256646649E+02 -0.24822E+00 -0.14248E+01 153 0.233E+00 0.270E+01
DAV: 5 -0.908855165395E+02 0.54015E+00 -0.90711E+00 171 0.197E+00 0.327E+01
DAV: 6 -0.896233737483E+02 0.12621E+01 -0.27663E+00 180 0.166E+00 0.204E+01
DAV: 7 -0.889399427559E+02 0.68343E+00 -0.21615E+00 171 0.128E+00 0.160E+01
DAV: 8 -0.893967842534E+02 -0.45684E+00 -0.33571E+00 207 0.129E+00 0.213E+01
DAV: 9 -0.888932791466E+02 0.50351E+00 -0.36699E+00 171 0.106E+00 0.145E+01
DAV: 10 -0.887404697829E+02 0.15281E+00 -0.12318E+00 162 0.829E-01 0.931E+00
DAV: 11 -0.886687477976E+02 0.71722E-01 -0.86733E-01 153 0.636E-01 0.891E+00
DAV: 12 -0.885650226490E+02 0.10373E+00 -0.52833E-01 180 0.536E-01 0.547E+00
DAV: 13 -0.885651248953E+02 -0.10225E-03 -0.33597E-01 180 0.413E-01 0.398E+00
DAV: 14 -0.885712545765E+02 -0.61297E-02 -0.95838E-02 153 0.307E-01 0.311E+00
DAV: 15 -0.885693130108E+02 0.19416E-02 -0.22931E-01 180 0.275E-01 0.257E+00
DAV: 16 -0.886054193370E+02 -0.36106E-01 -0.17586E-01 189 0.346E-01 0.493E+00
DAV: 17 -0.885689023866E+02 0.36517E-01 -0.17372E-01 171 0.352E-01 0.309E+00
DAV: 18 -0.885602901001E+02 0.86123E-02 -0.11072E-01 162 0.266E-01 0.215E+00
DAV: 19 -0.885629155319E+02 -0.26254E-02 -0.43882E-02 171 0.210E-01 0.215E+00
DAV: 20 -0.885606657492E+02 0.22498E-02 -0.14379E-02 153 0.164E-01 0.189E+00
DAV: 21 -0.885563268223E+02 0.43389E-02 -0.12534E-02 153 0.996E-02 0.138E+00
DAV: 22 -0.885575153843E+02 -0.11886E-02 -0.71697E-03 180 0.822E-02 0.120E+00
DAV: 23 -0.885562877752E+02 0.12276E-02 -0.53260E-03 180 0.738E-02 0.664E-01
DAV: 24 -0.885575724266E+02 -0.12847E-02 -0.52108E-03 189 0.734E-02 0.600E-01
DAV: 25 -0.885576145749E+02 -0.42148E-04 -0.31960E-03 144 0.584E-02 0.591E-01
DAV: 26 -0.885569991470E+02 0.61543E-03 -0.73178E-04 153 0.419E-02 0.369E-01
DAV: 27 -0.885569439978E+02 0.55149E-04 -0.74190E-04 144 0.245E-02 0.156E-01
DAV: 28 -0.885572885942E+02 -0.34460E-03 -0.24600E-04 135 0.272E-02 0.143E-01
DAV: 29 -0.885572931248E+02 -0.45306E-05 -0.19144E-04 108 0.198E-02 0.784E-02
DAV: 30 -0.885573196606E+02 -0.26536E-04 -0.37608E-05 72 0.127E-02 0.579E-02
DAV: 31 -0.885573356329E+02 -0.15972E-04 -0.15104E-05 72 0.846E-03 0.299E-02
DAV: 32 -0.885573665332E+02 -0.30900E-04 -0.11164E-05 72 0.747E-03 0.426E-02
DAV: 33 -0.885573859243E+02 -0.19391E-04 -0.11602E-05 72 0.518E-03 0.221E-02
DAV: 34 -0.885574100740E+02 -0.24150E-04 -0.48316E-06 72 0.530E-03 0.182E-02
DAV: 35 -0.885574258840E+02 -0.15810E-04 -0.36354E-06 72 0.389E-03 0.210E-02
DAV: 36 -0.885574356919E+02 -0.98078E-05 -0.46328E-06 72 0.343E-03
75 F= -.88557436E+02 E0= -.88355857E+02 d E =0.246354E+00
BRION: g(F)= 0.669E+00 g(S)= 0.000E+00 retain N= 15 mean eig=56.79
eig: 462.082153.007153.007 36.002 18.011 8.724 8.724 3.781 2.881 1.926
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.809402324593E+02 0.76172E+01 -0.10267E+03 162 0.902E+01 0.237E+01
DAV: 2 -0.143961438441E+03 -0.63021E+02 -0.14904E+02 162 0.246E+01 0.475E+01
DAV: 3 -0.117167904866E+03 0.26794E+02 -0.85599E+01 144 0.129E+01 0.482E+01
DAV: 4 -0.970958292782E+02 0.20072E+02 -0.11409E+01 144 0.609E+00 0.358E+01
DAV: 5 -0.925017878834E+02 0.45940E+01 -0.97779E+00 153 0.331E+00 0.341E+01
DAV: 6 -0.936985496858E+02 -0.11968E+01 -0.51305E+00 153 0.307E+00 0.323E+01
DAV: 7 -0.947612577217E+02 -0.10627E+01 -0.13117E+01 171 0.349E+00 0.407E+01
DAV: 8 -0.882302692460E+02 0.65310E+01 -0.45571E+00 162 0.230E+00 0.236E+01
DAV: 9 -0.881939531471E+02 0.36316E-01 -0.35322E+00 189 0.139E+00 0.195E+01
DAV: 10 -0.877819449127E+02 0.41201E+00 -0.14383E+00 207 0.104E+00 0.133E+01
DAV: 11 -0.875852064960E+02 0.19674E+00 -0.14030E+00 171 0.711E-01 0.104E+01
DAV: 12 -0.876472452173E+02 -0.62039E-01 -0.11845E+00 216 0.680E-01 0.148E+01
DAV: 13 -0.875534093093E+02 0.93836E-01 -0.18257E-01 144 0.439E-01 0.106E+01
DAV: 14 -0.875544339316E+02 -0.10246E-02 -0.30622E-01 171 0.285E-01 0.110E+01
DAV: 15 -0.875568150778E+02 -0.23811E-02 -0.41796E-01 180 0.303E-01 0.103E+01
DAV: 16 -0.875547248996E+02 0.20902E-02 -0.24379E-01 171 0.307E-01 0.101E+01
DAV: 17 -0.874940297673E+02 0.60695E-01 -0.35299E-01 216 0.365E-01 0.691E+00
DAV: 18 -0.874678054244E+02 0.26224E-01 -0.23647E-01 171 0.377E-01 0.462E+00
DAV: 19 -0.874811474416E+02 -0.13342E-01 -0.26755E-01 207 0.309E-01 0.477E+00
DAV: 20 -0.874976342593E+02 -0.16487E-01 -0.18629E-01 171 0.324E-01 0.605E+00
DAV: 21 -0.874723895267E+02 0.25245E-01 -0.20902E-01 153 0.303E-01 0.477E+00
DAV: 22 -0.875034376703E+02 -0.31048E-01 -0.15239E-01 198 0.253E-01 0.798E+00
DAV: 23 -0.874830540830E+02 0.20384E-01 -0.54153E-02 153 0.201E-01 0.693E+00
DAV: 24 -0.874599097205E+02 0.23144E-01 -0.10411E-01 189 0.209E-01 0.343E+00
DAV: 25 -0.874655038218E+02 -0.55941E-02 -0.46239E-02 207 0.228E-01 0.372E+00
DAV: 26 -0.874637473242E+02 0.17565E-02 -0.12851E-01 225 0.199E-01 0.399E+00
DAV: 27 -0.874660489006E+02 -0.23016E-02 -0.12400E-01 180 0.207E-01 0.363E+00
DAV: 28 -0.875120782113E+02 -0.46029E-01 -0.13480E-01 180 0.225E-01 0.676E+00
DAV: 29 -0.874641317832E+02 0.47946E-01 -0.54545E-02 144 0.183E-01 0.432E+00
DAV: 30 -0.874882752409E+02 -0.24143E-01 -0.52823E-02 162 0.116E-01 0.578E+00
DAV: 31 -0.874747043856E+02 0.13571E-01 -0.83129E-03 153 0.974E-02 0.509E+00
DAV: 32 -0.874474605383E+02 0.27244E-01 -0.55230E-02 189 0.971E-02 0.207E+00
DAV: 33 -0.874751661960E+02 -0.27706E-01 -0.43827E-02 153 0.115E-01 0.432E+00
DAV: 34 -0.874523750973E+02 0.22791E-01 -0.27887E-02 153 0.946E-02 0.220E+00
DAV: 35 -0.874515879663E+02 0.78713E-03 -0.11706E-02 162 0.760E-02 0.826E-01
DAV: 36 -0.874544870175E+02 -0.28991E-02 -0.10971E-03 144 0.636E-02 0.429E-01
DAV: 37 -0.874555011495E+02 -0.10141E-02 -0.10599E-04 135 0.284E-02 0.488E-01
DAV: 38 -0.874554545481E+02 0.46601E-04 -0.17059E-04 117 0.118E-02 0.356E-01
DAV: 39 -0.874554517126E+02 0.28356E-05 -0.29774E-04 72 0.131E-02 0.133E-01
DAV: 40 -0.874555969666E+02 -0.14525E-03 -0.36009E-04 108 0.151E-02 0.138E-01
DAV: 41 -0.874556302430E+02 -0.33276E-04 -0.57139E-05 99 0.146E-02 0.504E-02
DAV: 42 -0.874556477517E+02 -0.17509E-04 -0.29792E-05 72 0.474E-03 0.297E-02
DAV: 43 -0.874556616708E+02 -0.13919E-04 -0.88347E-06 72 0.492E-03 0.170E-02
DAV: 44 -0.874556704005E+02 -0.87297E-05 -0.62358E-06 72 0.273E-03
76 F= -.87455670E+02 E0= -.87197180E+02 d E =0.110177E+01
BRION: g(F)= 0.537E+00 g(S)= 0.000E+00 retain N= 15 mean eig=56.18
eig: 486.307139.663139.663 32.921 15.287 10.028 5.548 3.356 3.356 2.909
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.873012556153E+02 0.15441E+00 -0.70786E+01 162 0.261E+01 0.322E+00
DAV: 2 -0.900849397332E+02 -0.27837E+01 -0.88886E+00 180 0.403E+00 0.254E+01
DAV: 3 -0.893902158858E+02 0.69472E+00 -0.69012E+00 180 0.182E+00 0.251E+01
DAV: 4 -0.892335437160E+02 0.15667E+00 -0.58539E+00 153 0.163E+00 0.237E+01
DAV: 5 -0.883417193762E+02 0.89182E+00 -0.43727E+00 144 0.125E+00 0.279E+01
DAV: 6 -0.874684956077E+02 0.87322E+00 -0.15993E+00 180 0.827E-01 0.713E+00
DAV: 7 -0.874837650616E+02 -0.15269E-01 -0.68881E-01 171 0.550E-01 0.769E+00
DAV: 8 -0.874438163139E+02 0.39949E-01 -0.55591E-01 180 0.443E-01 0.644E+00
DAV: 9 -0.875424343410E+02 -0.98618E-01 -0.10133E+00 180 0.443E-01 0.119E+01
DAV: 10 -0.874886006955E+02 0.53834E-01 -0.14842E+00 207 0.512E-01 0.848E+00
DAV: 11 -0.876441569657E+02 -0.15556E+00 -0.12217E+00 234 0.623E-01 0.128E+01
DAV: 12 -0.874202283172E+02 0.22393E+00 -0.11470E+00 207 0.593E-01 0.631E+00
DAV: 13 -0.873891763478E+02 0.31052E-01 -0.29800E-01 207 0.427E-01 0.283E+00
DAV: 14 -0.873942864459E+02 -0.51101E-02 -0.11690E-01 162 0.281E-01 0.240E+00
DAV: 15 -0.874076612280E+02 -0.13375E-01 -0.11622E-01 180 0.228E-01 0.312E+00
DAV: 16 -0.873924876098E+02 0.15174E-01 -0.11005E-01 180 0.220E-01 0.245E+00
DAV: 17 -0.873829421427E+02 0.95455E-02 -0.29562E-02 153 0.175E-01 0.891E-01
DAV: 18 -0.873859179953E+02 -0.29759E-02 -0.11391E-02 162 0.130E-01 0.826E-01
DAV: 19 -0.873868756446E+02 -0.95765E-03 -0.12274E-02 153 0.942E-02 0.847E-01
DAV: 20 -0.873842564450E+02 0.26192E-02 -0.85231E-03 162 0.831E-02 0.328E-01
DAV: 21 -0.873846373900E+02 -0.38094E-03 -0.13605E-03 144 0.555E-02 0.286E-01
DAV: 22 -0.873848020312E+02 -0.16464E-03 -0.12627E-03 144 0.385E-02 0.302E-01
DAV: 23 -0.873847757792E+02 0.26252E-04 -0.17008E-03 144 0.361E-02 0.326E-01
DAV: 24 -0.873847342790E+02 0.41500E-04 -0.66065E-04 144 0.327E-02 0.357E-01
DAV: 25 -0.873843848716E+02 0.34941E-03 -0.69259E-04 126 0.234E-02 0.172E-01
DAV: 26 -0.873844770820E+02 -0.92210E-04 -0.30103E-04 144 0.200E-02 0.774E-02
DAV: 27 -0.873845351368E+02 -0.58055E-04 -0.55621E-05 81 0.158E-02 0.724E-02
DAV: 28 -0.873845274116E+02 0.77253E-05 -0.40448E-05 72 0.980E-03
77 F= -.87384527E+02 E0= -.87120729E+02 d E =0.711430E-01
BRION: g(F)= 0.382E+00 g(S)= 0.000E+00 retain N= 15 mean eig=57.03
eig: 595.537 94.688 94.688 24.921 19.987 4.918 4.918 4.534 4.534 2.545
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.875102458540E+02 -0.12571E+00 -0.12186E+01 153 0.111E+01 0.133E+00
DAV: 2 -0.883393176078E+02 -0.82907E+00 -0.28094E+00 198 0.170E+00 0.110E+01
DAV: 3 -0.882767380406E+02 0.62580E-01 -0.31705E+00 198 0.119E+00 0.196E+01
DAV: 4 -0.876474749474E+02 0.62926E+00 -0.18683E+00 207 0.784E-01 0.986E+00
DAV: 5 -0.876421577331E+02 0.53172E-02 -0.74526E-01 180 0.604E-01 0.973E+00
DAV: 6 -0.875224539614E+02 0.11970E+00 -0.29020E-01 216 0.428E-01 0.409E+00
DAV: 7 -0.875260379452E+02 -0.35840E-02 -0.15089E-01 162 0.265E-01 0.284E+00
DAV: 8 -0.875708819394E+02 -0.44844E-01 -0.27185E-01 207 0.264E-01 0.504E+00
DAV: 9 -0.875515507723E+02 0.19331E-01 -0.23962E-01 198 0.349E-01 0.656E+00
DAV: 10 -0.875175888072E+02 0.33962E-01 -0.18430E-01 153 0.286E-01 0.247E+00
DAV: 11 -0.875291482612E+02 -0.11559E-01 -0.86990E-02 153 0.206E-01 0.290E+00
DAV: 12 -0.875343199969E+02 -0.51717E-02 -0.13501E-01 207 0.215E-01 0.340E+00
DAV: 13 -0.875223457885E+02 0.11974E-01 -0.11019E-01 198 0.216E-01 0.164E+00
DAV: 14 -0.875193984426E+02 0.29473E-02 -0.31429E-02 171 0.162E-01 0.108E+00
DAV: 15 -0.875205649048E+02 -0.11665E-02 -0.17707E-02 189 0.123E-01 0.115E+00
DAV: 16 -0.875186972222E+02 0.18677E-02 -0.10453E-02 171 0.100E-01 0.626E-01
DAV: 17 -0.875190113597E+02 -0.31414E-03 -0.56459E-03 180 0.746E-02 0.576E-01
DAV: 18 -0.875182423528E+02 0.76901E-03 -0.54011E-03 153 0.538E-02 0.322E-01
DAV: 19 -0.875182426587E+02 -0.30586E-06 -0.18122E-03 144 0.443E-02 0.201E-01
DAV: 20 -0.875182801218E+02 -0.37463E-04 -0.65255E-04 135 0.323E-02 0.159E-01
DAV: 21 -0.875182302484E+02 0.49873E-04 -0.18189E-04 126 0.233E-02 0.102E-01
DAV: 22 -0.875182362914E+02 -0.60430E-05 -0.12345E-04 81 0.138E-02 0.883E-02
DAV: 23 -0.875182366640E+02 -0.37261E-06 -0.13113E-04 72 0.111E-02 0.733E-02
DAV: 24 -0.875182210262E+02 0.15638E-04 -0.53907E-05 72 0.103E-02 0.256E-02
DAV: 25 -0.875182326012E+02 -0.11575E-04 -0.18784E-05 72 0.740E-03 0.412E-02
DAV: 26 -0.875182281429E+02 0.44583E-05 -0.17141E-05 72 0.557E-03
78 F= -.87518228E+02 E0= -.87260242E+02 d E =-.133701E+00
BRION: g(F)= 0.324E+00 g(S)= 0.000E+00 retain N= 15 mean eig=26.98
eig: 224.781 86.534 25.739 25.739 16.116 7.245 5.457 5.457 3.619 2.111
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.876087967724E+02 -0.90564E-01 -0.10480E+01 144 0.108E+01 0.192E+00
DAV: 2 -0.886943947637E+02 -0.10856E+01 -0.41614E+00 216 0.194E+00 0.133E+01
DAV: 3 -0.892635553157E+02 -0.56916E+00 -0.43964E+00 198 0.156E+00 0.273E+01
DAV: 4 -0.882756893475E+02 0.98787E+00 -0.53999E+00 180 0.125E+00 0.194E+01
DAV: 5 -0.877348247191E+02 0.54086E+00 -0.75697E-01 171 0.730E-01 0.111E+01
DAV: 6 -0.876860038550E+02 0.48821E-01 -0.50134E-01 171 0.640E-01 0.901E+00
DAV: 7 -0.876036412403E+02 0.82363E-01 -0.35386E-01 216 0.416E-01 0.275E+00
DAV: 8 -0.876788551266E+02 -0.75214E-01 -0.30887E-01 216 0.371E-01 0.646E+00
DAV: 9 -0.876845104632E+02 -0.56553E-02 -0.40124E-01 180 0.383E-01 0.717E+00
DAV: 10 -0.876332296354E+02 0.51281E-01 -0.52671E-01 207 0.338E-01 0.432E+00
DAV: 11 -0.876403412197E+02 -0.71116E-02 -0.23241E-01 225 0.328E-01 0.450E+00
DAV: 12 -0.876192059255E+02 0.21135E-01 -0.20512E-01 171 0.287E-01 0.325E+00
DAV: 13 -0.876125673491E+02 0.66386E-02 -0.10954E-01 162 0.236E-01 0.167E+00
DAV: 14 -0.876147498816E+02 -0.21825E-02 -0.26922E-02 189 0.175E-01 0.178E+00
DAV: 15 -0.876162113429E+02 -0.14615E-02 -0.53658E-02 189 0.140E-01 0.193E+00
DAV: 16 -0.876076815973E+02 0.85297E-02 -0.32705E-02 162 0.129E-01 0.789E-01
DAV: 17 -0.876084881694E+02 -0.80657E-03 -0.54020E-03 180 0.870E-02 0.503E-01
DAV: 18 -0.876087720271E+02 -0.28386E-03 -0.30606E-03 153 0.510E-02 0.363E-01
DAV: 19 -0.876092617194E+02 -0.48969E-03 -0.32498E-03 189 0.518E-02 0.377E-01
DAV: 20 -0.876088641807E+02 0.39754E-03 -0.22414E-03 198 0.456E-02 0.266E-01
DAV: 21 -0.876087880654E+02 0.76115E-04 -0.29073E-04 135 0.343E-02 0.158E-01
DAV: 22 -0.876088259147E+02 -0.37849E-04 -0.96087E-05 99 0.168E-02 0.151E-01
DAV: 23 -0.876088320781E+02 -0.61635E-05 -0.20957E-04 81 0.122E-02 0.158E-01
DAV: 24 -0.876087881671E+02 0.43911E-04 -0.88286E-05 72 0.120E-02 0.104E-01
DAV: 25 -0.876087933525E+02 -0.51855E-05 -0.71940E-05 81 0.997E-03
79 F= -.87608793E+02 E0= -.87350533E+02 d E =-.905652E-01
BRION: g(F)= 0.269E+00 g(S)= 0.000E+00 retain N= 15 mean eig=25.76
eig: 204.933 95.861 29.790 15.132 15.132 7.440 7.440 3.179 3.179 2.101
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.875326311933E+02 0.76157E-01 -0.27577E+00 144 0.572E+00 0.864E-01
DAV: 2 -0.878950310823E+02 -0.36240E+00 -0.13060E+00 189 0.910E-01 0.146E+01
DAV: 3 -0.875638782463E+02 0.33115E+00 -0.10260E+00 216 0.555E-01 0.646E+00
DAV: 4 -0.875767397689E+02 -0.12862E-01 -0.67799E-01 189 0.436E-01 0.671E+00
DAV: 5 -0.875638992367E+02 0.12841E-01 -0.29489E-01 180 0.358E-01 0.583E+00
DAV: 6 -0.875944893006E+02 -0.30590E-01 -0.42478E-01 216 0.339E-01 0.642E+00
DAV: 7 -0.876116633597E+02 -0.17174E-01 -0.51774E-01 216 0.416E-01 0.833E+00
DAV: 8 -0.875347268070E+02 0.76937E-01 -0.42706E-01 198 0.364E-01 0.339E+00
DAV: 9 -0.875339352434E+02 0.79156E-03 -0.10249E-01 171 0.233E-01 0.176E+00
DAV: 10 -0.875369551475E+02 -0.30199E-02 -0.31854E-02 162 0.156E-01 0.170E+00
DAV: 11 -0.875428566829E+02 -0.59015E-02 -0.46852E-02 171 0.138E-01 0.228E+00
DAV: 12 -0.875396649680E+02 0.31917E-02 -0.45086E-02 162 0.175E-01 0.193E+00
DAV: 13 -0.875341618078E+02 0.55032E-02 -0.34371E-02 162 0.142E-01 0.109E+00
DAV: 14 -0.875342065108E+02 -0.44703E-04 -0.12785E-02 153 0.107E-01 0.717E-01
DAV: 15 -0.875335648404E+02 0.64167E-03 -0.49852E-03 153 0.773E-02 0.357E-01
DAV: 16 -0.875337670319E+02 -0.20219E-03 -0.14928E-03 135 0.504E-02 0.268E-01
DAV: 17 -0.875337936042E+02 -0.26572E-04 -0.15138E-03 144 0.417E-02 0.279E-01
DAV: 18 -0.875336265168E+02 0.16709E-03 -0.21869E-03 126 0.319E-02 0.211E-01
DAV: 19 -0.875335571939E+02 0.69323E-04 -0.86984E-04 126 0.255E-02 0.109E-01
DAV: 20 -0.875335951290E+02 -0.37935E-04 -0.37435E-04 108 0.180E-02 0.110E-01
DAV: 21 -0.875335832187E+02 0.11910E-04 -0.18433E-04 81 0.154E-02 0.820E-02
DAV: 22 -0.875335662632E+02 0.16955E-04 -0.63231E-05 72 0.120E-02 0.425E-02
DAV: 23 -0.875335779100E+02 -0.11647E-04 -0.38472E-05 72 0.807E-03 0.527E-02
DAV: 24 -0.875335667334E+02 0.11177E-04 -0.21409E-05 72 0.677E-03 0.167E-02
DAV: 25 -0.875335696790E+02 -0.29456E-05 -0.66751E-06 72 0.398E-03
80 F= -.87533570E+02 E0= -.87272254E+02 d E =0.752237E-01
BRION: g(F)= 0.281E+00 g(S)= 0.000E+00 retain N= 15 mean eig=21.14
eig: 185.497 45.217 45.217 15.674 6.409 6.409 4.237 2.884 2.318 1.444
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.867281379573E+02 0.80543E+00 -0.19883E+02 144 0.452E+01 0.555E+00
DAV: 2 -0.972444316903E+02 -0.10516E+02 -0.26179E+01 171 0.817E+00 0.364E+01
DAV: 3 -0.922941306935E+02 0.49503E+01 -0.20467E+01 162 0.340E+00 0.329E+01
DAV: 4 -0.892801014327E+02 0.30140E+01 -0.55127E+00 162 0.224E+00 0.221E+01
DAV: 5 -0.889244568269E+02 0.35564E+00 -0.30011E+00 180 0.191E+00 0.312E+01
DAV: 6 -0.874276634236E+02 0.14968E+01 -0.14667E+00 162 0.123E+00 0.152E+01
DAV: 7 -0.874899546519E+02 -0.62291E-01 -0.23286E+00 189 0.980E-01 0.156E+01
DAV: 8 -0.876294425101E+02 -0.13949E+00 -0.27433E+00 189 0.955E-01 0.171E+01
DAV: 9 -0.874535941177E+02 0.17585E+00 -0.29296E+00 207 0.828E-01 0.121E+01
DAV: 10 -0.873486959390E+02 0.10490E+00 -0.18367E+00 207 0.784E-01 0.120E+01
DAV: 11 -0.871593027246E+02 0.18939E+00 -0.82728E-01 216 0.556E-01 0.517E+00
DAV: 12 -0.872836248499E+02 -0.12432E+00 -0.84142E-01 171 0.507E-01 0.113E+01
DAV: 13 -0.871806904133E+02 0.10293E+00 -0.80910E-01 189 0.472E-01 0.585E+00
DAV: 14 -0.871782059555E+02 0.24845E-02 -0.33221E-01 216 0.404E-01 0.486E+00
DAV: 15 -0.871727590587E+02 0.54469E-02 -0.25585E-01 234 0.363E-01 0.405E+00
DAV: 16 -0.871454707590E+02 0.27288E-01 -0.23871E-01 171 0.293E-01 0.233E+00
DAV: 17 -0.871554455568E+02 -0.99748E-02 -0.68443E-02 207 0.264E-01 0.269E+00
DAV: 18 -0.871565676131E+02 -0.11221E-02 -0.79590E-02 198 0.246E-01 0.283E+00
DAV: 19 -0.871337901775E+02 0.22777E-01 -0.52980E-02 162 0.207E-01 0.982E-01
DAV: 20 -0.871415075589E+02 -0.77174E-02 -0.18723E-02 171 0.134E-01 0.117E+00
DAV: 21 -0.871403303047E+02 0.11773E-02 -0.11137E-02 162 0.119E-01 0.991E-01
DAV: 22 -0.871377459306E+02 0.25844E-02 -0.60644E-03 153 0.958E-02 0.571E-01
DAV: 23 -0.871387138170E+02 -0.96789E-03 -0.42007E-03 144 0.605E-02 0.617E-01
DAV: 24 -0.871380413001E+02 0.67252E-03 -0.32760E-03 144 0.524E-02 0.423E-01
DAV: 25 -0.871378800231E+02 0.16128E-03 -0.98061E-04 135 0.399E-02 0.264E-01
DAV: 26 -0.871381351237E+02 -0.25510E-03 -0.10341E-03 126 0.311E-02 0.252E-01
DAV: 27 -0.871381289551E+02 0.61687E-05 -0.55862E-04 117 0.317E-02 0.191E-01
DAV: 28 -0.871381150604E+02 0.13895E-04 -0.24653E-04 108 0.221E-02 0.683E-02
DAV: 29 -0.871382056843E+02 -0.90624E-04 -0.12391E-04 81 0.140E-02 0.173E-01
DAV: 30 -0.871381865361E+02 0.19148E-04 -0.27387E-04 90 0.147E-02 0.765E-02
DAV: 31 -0.871382392084E+02 -0.52672E-04 -0.21431E-05 81 0.128E-02 0.387E-02
DAV: 32 -0.871382780766E+02 -0.38868E-04 -0.85442E-06 81 0.628E-03 0.266E-02
DAV: 33 -0.871383144526E+02 -0.36376E-04 -0.10497E-05 81 0.564E-03 0.168E-02
DAV: 34 -0.871383342425E+02 -0.19790E-04 -0.30366E-06 72 0.501E-03 0.176E-02
DAV: 35 -0.871383498730E+02 -0.15630E-04 -0.37121E-06 81 0.368E-03 0.623E-03
DAV: 36 -0.871383591639E+02 -0.92909E-05 -0.16050E-06 72 0.308E-03
81 F= -.87138359E+02 E0= -.86857847E+02 d E =0.395211E+00
BRION: g(F)= 0.251E+00 g(S)= 0.000E+00 retain N= 15 mean eig=21.06
eig: 172.237 82.659 25.424 9.490 9.490 6.794 3.017 1.656 1.656 1.413
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.871380431141E+02 0.30676E-03 -0.25731E+00 153 0.495E+00 0.208E+00
DAV: 2 -0.883926759611E+02 -0.12546E+01 -0.55364E+00 216 0.178E+00 0.143E+01
DAV: 3 -0.894005952870E+02 -0.10079E+01 -0.32811E+00 162 0.147E+00 0.330E+01
DAV: 4 -0.883349518867E+02 0.10656E+01 -0.66087E+00 162 0.122E+00 0.202E+01
DAV: 5 -0.873471602940E+02 0.98779E+00 -0.21301E+00 153 0.101E+00 0.125E+01
DAV: 6 -0.872872226946E+02 0.59938E-01 -0.67168E-01 153 0.665E-01 0.781E+00
DAV: 7 -0.872653083454E+02 0.21914E-01 -0.43279E-01 180 0.406E-01 0.692E+00
DAV: 8 -0.872190679261E+02 0.46240E-01 -0.43566E-01 189 0.407E-01 0.680E+00
DAV: 9 -0.872025709157E+02 0.16497E-01 -0.47649E-01 189 0.435E-01 0.763E+00
DAV: 10 -0.872032152554E+02 -0.64434E-03 -0.71297E-01 180 0.390E-01 0.639E+00
DAV: 11 -0.872035773651E+02 -0.36211E-03 -0.32919E-01 171 0.363E-01 0.630E+00
DAV: 12 -0.871523491919E+02 0.51228E-01 -0.24701E-01 180 0.313E-01 0.467E+00
DAV: 13 -0.871348107537E+02 0.17538E-01 -0.20266E-01 198 0.284E-01 0.368E+00
DAV: 14 -0.871375039413E+02 -0.26932E-02 -0.16512E-01 180 0.256E-01 0.268E+00
DAV: 15 -0.871439089278E+02 -0.64050E-02 -0.57694E-02 180 0.231E-01 0.220E+00
DAV: 16 -0.871507197353E+02 -0.68108E-02 -0.30332E-02 189 0.159E-01 0.251E+00
DAV: 17 -0.871452857208E+02 0.54340E-02 -0.59185E-03 153 0.863E-02 0.232E+00
DAV: 18 -0.871404921257E+02 0.47936E-02 -0.88856E-04 162 0.463E-02 0.208E+00
DAV: 19 -0.871329434153E+02 0.75487E-02 -0.20686E-03 171 0.386E-02 0.154E+00
DAV: 20 -0.871271858636E+02 0.57576E-02 -0.71901E-03 198 0.633E-02 0.385E-01
DAV: 21 -0.871298811242E+02 -0.26953E-02 -0.18576E-03 144 0.758E-02 0.192E-01
DAV: 22 -0.871303729768E+02 -0.49185E-03 -0.93749E-04 162 0.433E-02 0.204E-01
DAV: 23 -0.871303112810E+02 0.61696E-04 -0.45125E-04 144 0.277E-02 0.121E-01
DAV: 24 -0.871302789420E+02 0.32339E-04 -0.14639E-04 90 0.170E-02 0.552E-02
DAV: 25 -0.871303360552E+02 -0.57113E-04 -0.11710E-04 81 0.117E-02 0.122E-01
DAV: 26 -0.871303093689E+02 0.26686E-04 -0.13391E-04 72 0.123E-02 0.110E-01
DAV: 27 -0.871302809314E+02 0.28438E-04 -0.52116E-05 72 0.960E-03 0.646E-02
DAV: 28 -0.871302850619E+02 -0.41305E-05 -0.11162E-04 72 0.655E-03 0.529E-02
DAV: 29 -0.871302920759E+02 -0.70140E-05 -0.20120E-05 72 0.881E-03
82 F= -.87130292E+02 E0= -.86849442E+02 d E =0.806709E-02
BRION: g(F)= 0.226E+00 g(S)= 0.000E+00 retain N= 15 mean eig=18.83
eig: 153.242 74.506 23.175 11.218 7.364 3.454 3.454 1.685 1.685 1.463
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.871623681886E+02 -0.32083E-01 -0.86506E+00 144 0.842E+00 0.665E-01
DAV: 2 -0.874408763944E+02 -0.27851E+00 -0.95147E-01 162 0.107E+00 0.835E+00
DAV: 3 -0.873812939067E+02 0.59582E-01 -0.93233E-01 180 0.692E-01 0.134E+01
DAV: 4 -0.871459992477E+02 0.23529E+00 -0.83854E-01 180 0.434E-01 0.314E+00
DAV: 5 -0.871731680383E+02 -0.27169E-01 -0.78413E-02 162 0.255E-01 0.237E+00
DAV: 6 -0.871994460402E+02 -0.26278E-01 -0.14763E-01 189 0.237E-01 0.425E+00
DAV: 7 -0.871839497748E+02 0.15496E-01 -0.15571E-01 189 0.251E-01 0.362E+00
DAV: 8 -0.871845022133E+02 -0.55244E-03 -0.85029E-02 189 0.229E-01 0.374E+00
DAV: 9 -0.871724862273E+02 0.12016E-01 -0.74028E-02 180 0.184E-01 0.153E+00
DAV: 10 -0.871731961704E+02 -0.70994E-03 -0.25702E-02 162 0.138E-01 0.127E+00
DAV: 11 -0.871717867332E+02 0.14094E-02 -0.18867E-02 162 0.106E-01 0.752E-01
DAV: 12 -0.871749562465E+02 -0.31695E-02 -0.17560E-02 207 0.917E-02 0.157E+00
DAV: 13 -0.871730018310E+02 0.19544E-02 -0.22189E-02 171 0.892E-02 0.112E+00
DAV: 14 -0.871719821119E+02 0.10197E-02 -0.94701E-03 162 0.895E-02 0.660E-01
DAV: 15 -0.871714638551E+02 0.51826E-03 -0.35466E-03 180 0.661E-02 0.311E-01
DAV: 16 -0.871718608321E+02 -0.39698E-03 -0.32158E-03 135 0.458E-02 0.409E-01
DAV: 17 -0.871716954177E+02 0.16541E-03 -0.39356E-03 153 0.356E-02 0.291E-01
DAV: 18 -0.871714991898E+02 0.19623E-03 -0.12652E-03 153 0.302E-02 0.983E-02
DAV: 19 -0.871715743833E+02 -0.75194E-04 -0.29438E-04 108 0.202E-02 0.133E-01
DAV: 20 -0.871715471305E+02 0.27253E-04 -0.22934E-04 81 0.160E-02 0.860E-02
DAV: 21 -0.871715389507E+02 0.81799E-05 -0.10172E-04 72 0.122E-02 0.527E-02
DAV: 22 -0.871715385698E+02 0.38090E-06 -0.35394E-05 72 0.889E-03
83 F= -.87171539E+02 E0= -.86894071E+02 d E =-.412465E-01
BRION: g(F)= 0.207E+00 g(S)= 0.000E+00 retain N= 15 mean eig=16.74
eig: 131.418 72.012 18.870 10.708 5.216 3.728 2.846 2.213 2.213 0.604
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.870112856680E+02 0.16025E+00 -0.38281E+01 162 0.195E+01 0.368E+00
DAV: 2 -0.903467516583E+02 -0.33355E+01 -0.13114E+01 198 0.417E+00 0.237E+01
DAV: 3 -0.913005817476E+02 -0.95383E+00 -0.77803E+00 162 0.226E+00 0.382E+01
DAV: 4 -0.903640948411E+02 0.93649E+00 -0.12316E+01 153 0.206E+00 0.262E+01
DAV: 5 -0.883305821155E+02 0.20335E+01 -0.47151E+00 171 0.161E+00 0.221E+01
DAV: 6 -0.875900374375E+02 0.74054E+00 -0.28841E+00 180 0.108E+00 0.148E+01
DAV: 7 -0.875424885138E+02 0.47549E-01 -0.18827E+00 225 0.829E-01 0.134E+01
DAV: 8 -0.873809049293E+02 0.16158E+00 -0.75881E-01 216 0.557E-01 0.840E+00
DAV: 9 -0.873263509361E+02 0.54554E-01 -0.78091E-01 189 0.525E-01 0.930E+00
DAV: 10 -0.871881030455E+02 0.13825E+00 -0.72199E-01 198 0.516E-01 0.799E+00
DAV: 11 -0.870656315577E+02 0.12247E+00 -0.60978E-01 216 0.433E-01 0.514E+00
DAV: 12 -0.870645985012E+02 0.10331E-02 -0.36565E-01 189 0.422E-01 0.501E+00
DAV: 13 -0.871969777167E+02 -0.13238E+00 -0.49025E-01 189 0.457E-01 0.102E+01
DAV: 14 -0.871458690797E+02 0.51109E-01 -0.62636E-01 171 0.493E-01 0.810E+00
DAV: 15 -0.870343295902E+02 0.11154E+00 -0.21984E-01 207 0.385E-01 0.411E+00
DAV: 16 -0.870242516174E+02 0.10078E-01 -0.19136E-01 162 0.286E-01 0.165E+00
DAV: 17 -0.870691076723E+02 -0.44856E-01 -0.10383E-01 189 0.252E-01 0.315E+00
DAV: 18 -0.870806294717E+02 -0.11522E-01 -0.19193E-02 144 0.208E-01 0.373E+00
DAV: 19 -0.870617536667E+02 0.18876E-01 -0.10021E-02 171 0.112E-01 0.335E+00
DAV: 20 -0.870343131889E+02 0.27440E-01 -0.12790E-02 180 0.787E-02 0.226E+00
DAV: 21 -0.870268726336E+02 0.74406E-02 -0.76055E-03 180 0.772E-02 0.117E+00
DAV: 22 -0.870307030409E+02 -0.38304E-02 -0.28874E-02 198 0.944E-02 0.995E-01
DAV: 23 -0.870326790237E+02 -0.19760E-02 -0.59961E-03 144 0.104E-01 0.128E+00
DAV: 24 -0.870307170539E+02 0.19620E-02 -0.59331E-04 135 0.557E-02 0.111E+00
DAV: 25 -0.870294605024E+02 0.12566E-02 -0.10397E-03 117 0.214E-02 0.824E-01
DAV: 26 -0.870293353933E+02 0.12511E-03 -0.90218E-04 153 0.258E-02 0.628E-01
DAV: 27 -0.870290599843E+02 0.27541E-03 -0.22475E-03 171 0.311E-02 0.260E-01
DAV: 28 -0.870300353868E+02 -0.97540E-03 -0.35821E-03 171 0.420E-02 0.455E-01
DAV: 29 -0.870298166919E+02 0.21869E-03 -0.16715E-04 135 0.380E-02 0.406E-01
DAV: 30 -0.870293964953E+02 0.42020E-03 -0.46230E-04 90 0.112E-02 0.207E-01
DAV: 31 -0.870294506609E+02 -0.54166E-04 -0.54457E-04 135 0.143E-02 0.288E-02
DAV: 32 -0.870295401609E+02 -0.89500E-04 -0.18343E-05 135 0.167E-02 0.162E-02
DAV: 33 -0.870295469756E+02 -0.68146E-05 -0.52645E-06 72 0.406E-03
84 F= -.87029547E+02 E0= -.86747927E+02 d E =0.141992E+00
BRION: g(F)= 0.295E+00 g(S)= 0.000E+00 retain N= 15 mean eig=12.96
eig: 103.919 39.353 15.879 15.879 5.211 4.424 4.424 1.327 1.327 0.829
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.862560475671E+02 0.77349E+00 -0.23462E+02 144 0.433E+01 0.611E+00
DAV: 2 -0.970765815716E+02 -0.10821E+02 -0.28627E+01 153 0.821E+00 0.333E+01
DAV: 3 -0.911526268390E+02 0.59240E+01 -0.11283E+01 171 0.324E+00 0.313E+01
DAV: 4 -0.891838908767E+02 0.19687E+01 -0.69124E+00 180 0.192E+00 0.270E+01
DAV: 5 -0.884661937926E+02 0.71770E+00 -0.41580E+00 162 0.191E+00 0.318E+01
DAV: 6 -0.874431334304E+02 0.10231E+01 -0.34068E+00 162 0.117E+00 0.168E+01
DAV: 7 -0.876979040900E+02 -0.25477E+00 -0.27015E+00 189 0.118E+00 0.259E+01
DAV: 8 -0.879766700236E+02 -0.27877E+00 -0.26874E+00 171 0.130E+00 0.262E+01
DAV: 9 -0.871465866714E+02 0.83008E+00 -0.37951E+00 171 0.101E+00 0.136E+01
DAV: 10 -0.869103207881E+02 0.23627E+00 -0.93524E-01 162 0.653E-01 0.748E+00
DAV: 11 -0.869498660505E+02 -0.39545E-01 -0.45371E-01 207 0.465E-01 0.727E+00
DAV: 12 -0.870579185985E+02 -0.10805E+00 -0.84975E-01 189 0.485E-01 0.135E+01
DAV: 13 -0.868865990026E+02 0.17132E+00 -0.66675E-01 198 0.425E-01 0.520E+00
DAV: 14 -0.868872803662E+02 -0.68136E-03 -0.12434E-01 171 0.319E-01 0.319E+00
DAV: 15 -0.868839362258E+02 0.33441E-02 -0.14405E-01 180 0.255E-01 0.301E+00
DAV: 16 -0.868809280770E+02 0.30081E-02 -0.10967E-01 189 0.215E-01 0.256E+00
DAV: 17 -0.868885408719E+02 -0.76128E-02 -0.11650E-01 189 0.207E-01 0.348E+00
DAV: 18 -0.868776753642E+02 0.10866E-01 -0.65713E-02 180 0.193E-01 0.210E+00
DAV: 19 -0.868727309911E+02 0.49444E-02 -0.19728E-02 171 0.175E-01 0.131E+00
DAV: 20 -0.868738978876E+02 -0.11669E-02 -0.55193E-03 153 0.101E-01 0.138E+00
DAV: 21 -0.868746245900E+02 -0.72670E-03 -0.48144E-03 144 0.669E-02 0.154E+00
DAV: 22 -0.868850283172E+02 -0.10404E-01 -0.22389E-02 198 0.962E-02 0.310E+00
DAV: 23 -0.868795388081E+02 0.54895E-02 -0.65466E-03 171 0.108E-01 0.298E+00
DAV: 24 -0.868711457594E+02 0.83930E-02 -0.96966E-03 180 0.668E-02 0.176E+00
DAV: 25 -0.868710173557E+02 0.12840E-03 -0.60942E-03 162 0.685E-02 0.995E-01
DAV: 26 -0.868725538729E+02 -0.15365E-02 -0.21689E-03 153 0.574E-02 0.786E-01
DAV: 27 -0.868723952950E+02 0.15858E-03 -0.18711E-03 144 0.485E-02 0.246E-01
DAV: 28 -0.868730175971E+02 -0.62230E-03 -0.88384E-04 153 0.366E-02 0.186E-01
DAV: 29 -0.868732278417E+02 -0.21024E-03 -0.91112E-04 144 0.289E-02 0.269E-01
DAV: 30 -0.868731208506E+02 0.10699E-03 -0.22660E-04 117 0.176E-02 0.109E-01
DAV: 31 -0.868731481569E+02 -0.27306E-04 -0.53932E-05 72 0.105E-02 0.478E-02
DAV: 32 -0.868731881681E+02 -0.40011E-04 -0.12802E-05 72 0.865E-03 0.608E-02
DAV: 33 -0.868732210042E+02 -0.32836E-04 -0.70217E-05 72 0.683E-03 0.794E-02
DAV: 34 -0.868732270590E+02 -0.60548E-05 -0.30148E-05 72 0.814E-03
85 F= -.86873227E+02 E0= -.86577075E+02 d E =0.156320E+00
BRION: g(F)= 0.354E+00 g(S)= 0.000E+00 retain N= 15 mean eig=20.77
eig: 197.200 52.885 22.257 18.172 5.297 3.550 3.550 2.263 2.263 2.530
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.869422592942E+02 -0.69038E-01 -0.25638E+01 144 0.156E+01 0.194E+00
DAV: 2 -0.881370882275E+02 -0.11948E+01 -0.28699E+00 162 0.198E+00 0.253E+01
DAV: 3 -0.876250106363E+02 0.51208E+00 -0.27715E+00 216 0.959E-01 0.138E+01
DAV: 4 -0.875082759786E+02 0.11673E+00 -0.22376E+00 207 0.965E-01 0.175E+01
DAV: 5 -0.871236483529E+02 0.38463E+00 -0.21539E+00 189 0.835E-01 0.141E+01
DAV: 6 -0.869919181082E+02 0.13173E+00 -0.97128E-01 198 0.616E-01 0.711E+00
DAV: 7 -0.870588344282E+02 -0.66916E-01 -0.71364E-01 189 0.490E-01 0.723E+00
DAV: 8 -0.870879654426E+02 -0.29131E-01 -0.92087E-01 198 0.520E-01 0.966E+00
DAV: 9 -0.870241377254E+02 0.63828E-01 -0.81368E-01 216 0.535E-01 0.719E+00
DAV: 10 -0.869903412389E+02 0.33796E-01 -0.41685E-01 207 0.403E-01 0.448E+00
DAV: 11 -0.869719855956E+02 0.18356E-01 -0.12425E-01 180 0.299E-01 0.330E+00
DAV: 12 -0.869734859130E+02 -0.15003E-02 -0.15273E-01 153 0.219E-01 0.313E+00
DAV: 13 -0.869761137961E+02 -0.26279E-02 -0.10821E-01 171 0.221E-01 0.352E+00
DAV: 14 -0.869678025478E+02 0.83112E-02 -0.94827E-02 171 0.218E-01 0.252E+00
DAV: 15 -0.869594386632E+02 0.83639E-02 -0.55912E-02 153 0.178E-01 0.124E+00
DAV: 16 -0.869619066197E+02 -0.24680E-02 -0.23113E-02 144 0.116E-01 0.102E+00
DAV: 17 -0.869618526261E+02 0.53994E-04 -0.33323E-02 171 0.921E-02 0.914E-01
DAV: 18 -0.869602621117E+02 0.15905E-02 -0.12203E-02 153 0.888E-02 0.679E-01
DAV: 19 -0.869602978256E+02 -0.35714E-04 -0.20015E-03 135 0.628E-02 0.532E-01
DAV: 20 -0.869601760442E+02 0.12178E-03 -0.10814E-03 117 0.349E-02 0.404E-01
DAV: 21 -0.869599156447E+02 0.26040E-03 -0.16744E-03 144 0.358E-02 0.198E-01
DAV: 22 -0.869601373423E+02 -0.22170E-03 -0.47016E-04 126 0.292E-02 0.260E-01
DAV: 23 -0.869599904304E+02 0.14691E-03 -0.30569E-04 99 0.203E-02 0.159E-01
DAV: 24 -0.869600024795E+02 -0.12049E-04 -0.13484E-04 72 0.135E-02 0.137E-01
DAV: 25 -0.869599831458E+02 0.19334E-04 -0.11435E-04 72 0.113E-02 0.632E-02
DAV: 26 -0.869599849082E+02 -0.17624E-05 -0.33734E-05 72 0.971E-03
86 F= -.86959985E+02 E0= -.86667746E+02 d E =-.867578E-01
BRION: g(F)= 0.346E+00 g(S)= 0.000E+00 retain N= 15 mean eig=13.19
eig: 103.627 38.165 22.045 10.435 7.794 3.773 3.773 2.636 2.636 1.071
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.867068102536E+02 0.25317E+00 -0.74266E+01 144 0.271E+01 0.276E+00
DAV: 2 -0.914755567446E+02 -0.47687E+01 -0.10757E+01 162 0.413E+00 0.301E+01
DAV: 3 -0.877062292890E+02 0.37693E+01 -0.46797E+00 171 0.188E+00 0.190E+01
DAV: 4 -0.877152239762E+02 -0.89947E-02 -0.36448E+00 189 0.124E+00 0.172E+01
DAV: 5 -0.869468852510E+02 0.76834E+00 -0.13541E+00 162 0.857E-01 0.109E+01
DAV: 6 -0.868729207234E+02 0.73965E-01 -0.10171E+00 153 0.708E-01 0.912E+00
DAV: 7 -0.869135427787E+02 -0.40622E-01 -0.92951E-01 171 0.576E-01 0.971E+00
DAV: 8 -0.870508080023E+02 -0.13727E+00 -0.98355E-01 234 0.664E-01 0.126E+01
DAV: 9 -0.868836757844E+02 0.16713E+00 -0.13189E+00 207 0.587E-01 0.765E+00
DAV: 10 -0.868745515424E+02 0.91242E-02 -0.61885E-01 198 0.493E-01 0.892E+00
DAV: 11 -0.867993242370E+02 0.75227E-01 -0.30828E-01 216 0.403E-01 0.391E+00
DAV: 12 -0.868249131606E+02 -0.25589E-01 -0.20525E-01 189 0.306E-01 0.407E+00
DAV: 13 -0.868764357998E+02 -0.51523E-01 -0.34584E-01 198 0.393E-01 0.788E+00
DAV: 14 -0.868022755068E+02 0.74160E-01 -0.29145E-01 198 0.347E-01 0.270E+00
DAV: 15 -0.868057614562E+02 -0.34859E-02 -0.71101E-02 162 0.235E-01 0.258E+00
DAV: 16 -0.868029990856E+02 0.27624E-02 -0.61198E-02 162 0.170E-01 0.231E+00
DAV: 17 -0.868022802452E+02 0.71884E-03 -0.20951E-02 153 0.135E-01 0.155E+00
DAV: 18 -0.867998795710E+02 0.24007E-02 -0.18934E-02 153 0.120E-01 0.122E+00
DAV: 19 -0.867992079749E+02 0.67160E-03 -0.70111E-03 144 0.911E-02 0.106E+00
DAV: 20 -0.867991590004E+02 0.48975E-04 -0.65596E-03 153 0.640E-02 0.832E-01
DAV: 21 -0.867989136655E+02 0.24533E-03 -0.60367E-03 180 0.568E-02 0.692E-01
DAV: 22 -0.867986722648E+02 0.24140E-03 -0.26682E-03 153 0.489E-02 0.493E-01
DAV: 23 -0.867986020776E+02 0.70187E-04 -0.10471E-03 189 0.337E-02 0.232E-01
DAV: 24 -0.867986628546E+02 -0.60777E-04 -0.32687E-04 153 0.268E-02 0.164E-01
DAV: 25 -0.867987471498E+02 -0.84295E-04 -0.31606E-04 117 0.177E-02 0.206E-01
DAV: 26 -0.867986873438E+02 0.59806E-04 -0.14218E-04 99 0.175E-02 0.157E-01
DAV: 27 -0.867986894361E+02 -0.20922E-05 -0.52243E-05 72 0.114E-02
87 F= -.86798689E+02 E0= -.86510668E+02 d E =0.161295E+00
BRION: g(F)= 0.577E+00 g(S)= 0.000E+00 retain N= 15 mean eig=15.91
eig: 98.184 73.636 30.874 8.669 8.669 6.546 4.014 2.610 2.610 0.979
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.867993793515E+02 -0.69201E-03 -0.62189E+00 144 0.733E+00 0.151E+00
DAV: 2 -0.895041584036E+02 -0.27048E+01 -0.34474E+00 207 0.153E+00 0.282E+01
DAV: 3 -0.880663285490E+02 0.14378E+01 -0.47754E+00 180 0.124E+00 0.197E+01
DAV: 4 -0.868876489915E+02 0.11787E+01 -0.16239E+00 189 0.101E+00 0.133E+01
DAV: 5 -0.867663822812E+02 0.12127E+00 -0.85644E-01 144 0.613E-01 0.387E+00
DAV: 6 -0.868297749635E+02 -0.63393E-01 -0.27586E-01 171 0.362E-01 0.543E+00
DAV: 7 -0.868674417120E+02 -0.37667E-01 -0.47457E-01 216 0.354E-01 0.705E+00
DAV: 8 -0.868663145651E+02 0.11271E-02 -0.52353E-01 225 0.381E-01 0.757E+00
DAV: 9 -0.868149094501E+02 0.51405E-01 -0.32595E-01 198 0.348E-01 0.408E+00
DAV: 10 -0.868084757266E+02 0.64337E-02 -0.15391E-01 207 0.287E-01 0.279E+00
DAV: 11 -0.867993886519E+02 0.90871E-02 -0.76361E-02 207 0.214E-01 0.137E+00
DAV: 12 -0.868035785342E+02 -0.41899E-02 -0.45400E-02 180 0.152E-01 0.165E+00
DAV: 13 -0.868078404369E+02 -0.42619E-02 -0.35734E-02 207 0.155E-01 0.248E+00
DAV: 14 -0.868038380855E+02 0.40024E-02 -0.47208E-02 153 0.140E-01 0.201E+00
DAV: 15 -0.867988527815E+02 0.49853E-02 -0.29370E-02 162 0.128E-01 0.713E-01
DAV: 16 -0.867987641717E+02 0.88610E-04 -0.68762E-03 144 0.866E-02 0.358E-01
DAV: 17 -0.867990126054E+02 -0.24843E-03 -0.15999E-03 144 0.490E-02 0.301E-01
DAV: 18 -0.867989545701E+02 0.58035E-04 -0.11720E-03 135 0.360E-02 0.249E-01
DAV: 19 -0.867988033825E+02 0.15119E-03 -0.68332E-04 153 0.277E-02 0.183E-01
DAV: 20 -0.867987974913E+02 0.58913E-05 -0.25264E-04 117 0.196E-02 0.133E-01
DAV: 21 -0.867988024490E+02 -0.49577E-05 -0.11318E-04 99 0.161E-02 0.974E-02
DAV: 22 -0.867988049617E+02 -0.25127E-05 -0.72547E-05 72 0.111E-02
88 F= -.86798805E+02 E0= -.86513558E+02 d E =-.115526E-03
BRION: g(F)= 0.682E+00 g(S)= 0.000E+00 retain N= 15 mean eig=20.63
eig: 166.661 99.143 12.406 7.636 7.636 5.328 2.950 2.267 2.267 0.793
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.866232322252E+02 0.17557E+00 -0.76018E+01 153 0.277E+01 0.800E+00
DAV: 2 -0.982202780239E+02 -0.11597E+02 -0.28573E+01 216 0.942E+00 0.326E+01
DAV: 3 -0.100997241122E+03 -0.27770E+01 -0.32279E+01 162 0.438E+00 0.449E+01
DAV: 4 -0.926433898134E+02 0.83539E+01 -0.15792E+01 171 0.310E+00 0.318E+01
DAV: 5 -0.889267704192E+02 0.37166E+01 -0.10686E+01 162 0.239E+00 0.254E+01
DAV: 6 -0.878077437552E+02 0.11190E+01 -0.36027E+00 189 0.136E+00 0.156E+01
DAV: 7 -0.883410640974E+02 -0.53332E+00 -0.42332E+00 216 0.126E+00 0.214E+01
DAV: 8 -0.877242358253E+02 0.61683E+00 -0.27840E+00 171 0.932E-01 0.176E+01
DAV: 9 -0.874332813581E+02 0.29095E+00 -0.17461E+00 162 0.783E-01 0.139E+01
DAV: 10 -0.871755792462E+02 0.25770E+00 -0.10620E+00 153 0.605E-01 0.859E+00
DAV: 11 -0.871565584194E+02 0.19021E-01 -0.96654E-01 180 0.486E-01 0.894E+00
DAV: 12 -0.870363933345E+02 0.12017E+00 -0.45063E-01 189 0.397E-01 0.603E+00
DAV: 13 -0.869952873879E+02 0.41106E-01 -0.57569E-01 198 0.457E-01 0.920E+00
DAV: 14 -0.867717781067E+02 0.22351E+00 -0.69958E-01 171 0.501E-01 0.108E+01
DAV: 15 -0.866566156453E+02 0.11516E+00 -0.25448E-01 198 0.440E-01 0.907E+00
DAV: 16 -0.866394536098E+02 0.17162E-01 -0.34634E-01 189 0.406E-01 0.642E+00
DAV: 17 -0.866389197553E+02 0.53385E-03 -0.37236E-01 189 0.460E-01 0.566E+00
DAV: 18 -0.865887446493E+02 0.50175E-01 -0.15181E-01 153 0.365E-01 0.245E+00
DAV: 19 -0.866052900816E+02 -0.16545E-01 -0.18329E-01 207 0.287E-01 0.251E+00
DAV: 20 -0.866219774546E+02 -0.16687E-01 -0.83311E-02 153 0.247E-01 0.473E+00
DAV: 21 -0.865950040926E+02 0.26973E-01 -0.27814E-02 162 0.191E-01 0.398E+00
DAV: 22 -0.865857345937E+02 0.92695E-02 -0.51643E-02 180 0.170E-01 0.109E+00
DAV: 23 -0.865951473444E+02 -0.94128E-02 -0.21806E-02 171 0.164E-01 0.170E+00
DAV: 24 -0.865895478258E+02 0.55995E-02 -0.10035E-02 189 0.135E-01 0.676E-01
DAV: 25 -0.865905471226E+02 -0.99930E-03 -0.35218E-03 135 0.683E-02 0.629E-01
DAV: 26 -0.865918802976E+02 -0.13332E-02 -0.38997E-03 189 0.540E-02 0.853E-01
DAV: 27 -0.865903705432E+02 0.15098E-02 -0.21107E-03 135 0.491E-02 0.580E-01
DAV: 28 -0.865900003262E+02 0.37022E-03 -0.16266E-03 144 0.330E-02 0.395E-01
DAV: 29 -0.865918065429E+02 -0.18062E-02 -0.10837E-02 216 0.465E-02 0.761E-01
DAV: 30 -0.865904072044E+02 0.13993E-02 -0.13134E-03 135 0.538E-02 0.453E-01
DAV: 31 -0.865900347027E+02 0.37250E-03 -0.28629E-03 153 0.241E-02 0.815E-02
DAV: 32 -0.865904852290E+02 -0.45053E-03 -0.63574E-04 135 0.291E-02 0.240E-01
DAV: 33 -0.865904116528E+02 0.73576E-04 -0.10391E-04 81 0.129E-02 0.139E-01
DAV: 34 -0.865903998263E+02 0.11827E-04 -0.13610E-04 81 0.782E-03 0.329E-02
DAV: 35 -0.865904409141E+02 -0.41088E-04 -0.33247E-05 90 0.973E-03 0.362E-02
DAV: 36 -0.865904584524E+02 -0.17538E-04 -0.27714E-05 72 0.625E-03 0.378E-02
DAV: 37 -0.865904704627E+02 -0.12010E-04 -0.20299E-05 81 0.447E-03 0.236E-02
DAV: 38 -0.865904794997E+02 -0.90370E-05 -0.65111E-06 81 0.419E-03
89 F= -.86590479E+02 E0= -.86312461E+02 d E =0.208325E+00
BRION: g(F)= 0.161E+01 g(S)= 0.000E+00 retain N= 15 mean eig=17.97
eig: 138.300 73.907 21.111 7.864 7.864 9.823 2.671 2.671 1.526 1.526
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.866480870833E+02 -0.57617E-01 -0.21906E+02 144 0.463E+01 0.655E+00
DAV: 2 -0.968945803793E+02 -0.10246E+02 -0.15187E+01 144 0.730E+00 0.335E+01
DAV: 3 -0.938856983691E+02 0.30089E+01 -0.12775E+01 189 0.355E+00 0.311E+01
DAV: 4 -0.886054421492E+02 0.52803E+01 -0.84633E+00 153 0.231E+00 0.270E+01
DAV: 5 -0.878308108221E+02 0.77463E+00 -0.53624E+00 171 0.161E+00 0.184E+01
DAV: 6 -0.878870875513E+02 -0.56277E-01 -0.41761E+00 189 0.127E+00 0.200E+01
DAV: 7 -0.893859795549E+02 -0.14989E+01 -0.53342E+00 189 0.171E+00 0.367E+01
DAV: 8 -0.873793769362E+02 0.20066E+01 -0.40369E+00 189 0.132E+00 0.161E+01
DAV: 9 -0.870617349748E+02 0.31764E+00 -0.14479E+00 153 0.839E-01 0.957E+00
DAV: 10 -0.872004264810E+02 -0.13869E+00 -0.12063E+00 207 0.596E-01 0.130E+01
DAV: 11 -0.872366543321E+02 -0.36228E-01 -0.11163E+00 198 0.673E-01 0.147E+01
DAV: 12 -0.871492099973E+02 0.87444E-01 -0.12849E+00 225 0.597E-01 0.122E+01
DAV: 13 -0.870468674547E+02 0.10234E+00 -0.95574E-01 198 0.562E-01 0.700E+00
DAV: 14 -0.870464123874E+02 0.45507E-03 -0.53858E-01 207 0.516E-01 0.874E+00
DAV: 15 -0.869950156613E+02 0.51397E-01 -0.39892E-01 216 0.412E-01 0.520E+00
DAV: 16 -0.870119985263E+02 -0.16983E-01 -0.38143E-01 180 0.365E-01 0.682E+00
DAV: 17 -0.869825688278E+02 0.29430E-01 -0.19637E-01 216 0.339E-01 0.368E+00
DAV: 18 -0.869718130409E+02 0.10756E-01 -0.69809E-02 189 0.288E-01 0.273E+00
DAV: 19 -0.869809442870E+02 -0.91312E-02 -0.56007E-02 180 0.197E-01 0.249E+00
DAV: 20 -0.869695892544E+02 0.11355E-01 -0.32447E-02 180 0.162E-01 0.196E+00
DAV: 21 -0.869690401353E+02 0.54912E-03 -0.13916E-02 180 0.124E-01 0.151E+00
DAV: 22 -0.869691025061E+02 -0.62371E-04 -0.14239E-02 162 0.107E-01 0.840E-01
DAV: 23 -0.869696444384E+02 -0.54193E-03 -0.11442E-02 162 0.914E-02 0.102E+00
DAV: 24 -0.869695759422E+02 0.68496E-04 -0.52645E-03 162 0.781E-02 0.794E-01
DAV: 25 -0.869688236878E+02 0.75225E-03 -0.18490E-03 162 0.591E-02 0.487E-01
DAV: 26 -0.869683886865E+02 0.43500E-03 -0.10318E-03 126 0.469E-02 0.200E-01
DAV: 27 -0.869687009552E+02 -0.31227E-03 -0.40540E-04 126 0.299E-02 0.315E-01
DAV: 28 -0.869685930393E+02 0.10792E-03 -0.44165E-04 117 0.244E-02 0.340E-01
DAV: 29 -0.869685907983E+02 0.22410E-05 -0.24120E-04 108 0.201E-02 0.237E-01
DAV: 30 -0.869685690698E+02 0.21729E-04 -0.27313E-04 81 0.159E-02 0.889E-02
DAV: 31 -0.869686413396E+02 -0.72270E-04 -0.56031E-05 72 0.148E-02 0.585E-02
DAV: 32 -0.869687004132E+02 -0.59074E-04 -0.59023E-05 90 0.998E-03 0.571E-02
DAV: 33 -0.869687396452E+02 -0.39232E-04 -0.62868E-05 81 0.843E-03 0.508E-02
DAV: 34 -0.869687728222E+02 -0.33177E-04 -0.19270E-05 81 0.800E-03 0.131E-02
DAV: 35 -0.869688003846E+02 -0.27562E-04 -0.51709E-06 72 0.518E-03 0.798E-03
DAV: 36 -0.869688154017E+02 -0.15017E-04 -0.26686E-06 72 0.389E-03 0.939E-03
DAV: 37 -0.869688262720E+02 -0.10870E-04 -0.20278E-06 72 0.319E-03 0.431E-03
DAV: 38 -0.869688328255E+02 -0.65535E-05 -0.12435E-06 72 0.266E-03
90 F= -.86968833E+02 E0= -.86678599E+02 d E =-.378353E+00
BRION: g(F)= 0.361E+00 g(S)= 0.000E+00 retain N= 15 mean eig=43.67
eig: 458.625 95.916 45.104 25.101 11.187 7.731 3.209 3.209 1.390 1.390
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.872288133983E+02 -0.25999E+00 -0.33070E+01 162 0.188E+01 0.407E+00
DAV: 2 -0.903961489920E+02 -0.31673E+01 -0.76086E+00 216 0.329E+00 0.241E+01
DAV: 3 -0.917161234270E+02 -0.13200E+01 -0.11230E+01 171 0.238E+00 0.286E+01
DAV: 4 -0.922597069536E+02 -0.54358E+00 -0.13043E+01 153 0.212E+00 0.342E+01
DAV: 5 -0.881969108674E+02 0.40628E+01 -0.42806E+00 162 0.155E+00 0.175E+01
DAV: 6 -0.878336240437E+02 0.36329E+00 -0.13407E+00 171 0.883E-01 0.164E+01
DAV: 7 -0.875848199978E+02 0.24880E+00 -0.22133E+00 198 0.744E-01 0.114E+01
DAV: 8 -0.875183387236E+02 0.66481E-01 -0.10251E+00 171 0.721E-01 0.127E+01
DAV: 9 -0.872793463118E+02 0.23899E+00 -0.71689E-01 162 0.638E-01 0.827E+00
DAV: 10 -0.873408674667E+02 -0.61521E-01 -0.80778E-01 189 0.585E-01 0.127E+01
DAV: 11 -0.872973436921E+02 0.43524E-01 -0.41706E-01 198 0.522E-01 0.759E+00
DAV: 12 -0.872745431741E+02 0.22801E-01 -0.54910E-01 189 0.471E-01 0.834E+00
DAV: 13 -0.872905565083E+02 -0.16013E-01 -0.72471E-01 207 0.475E-01 0.818E+00
DAV: 14 -0.872153331078E+02 0.75223E-01 -0.44303E-01 216 0.392E-01 0.357E+00
DAV: 15 -0.872112514627E+02 0.40816E-02 -0.15474E-01 171 0.313E-01 0.312E+00
DAV: 16 -0.872158878503E+02 -0.46364E-02 -0.60781E-02 180 0.210E-01 0.290E+00
DAV: 17 -0.872040701133E+02 0.11818E-01 -0.41477E-02 162 0.151E-01 0.177E+00
DAV: 18 -0.872062157919E+02 -0.21457E-02 -0.30067E-02 198 0.130E-01 0.137E+00
DAV: 19 -0.872039603690E+02 0.22554E-02 -0.20338E-02 144 0.119E-01 0.912E-01
DAV: 20 -0.872054564474E+02 -0.14961E-02 -0.10840E-02 171 0.109E-01 0.868E-01
DAV: 21 -0.872039807157E+02 0.14757E-02 -0.61288E-03 162 0.780E-02 0.635E-01
DAV: 22 -0.872031889303E+02 0.79179E-03 -0.36082E-03 180 0.574E-02 0.285E-01
DAV: 23 -0.872036354083E+02 -0.44648E-03 -0.19915E-03 153 0.438E-02 0.326E-01
DAV: 24 -0.872036058254E+02 0.29583E-04 -0.84908E-04 180 0.405E-02 0.297E-01
DAV: 25 -0.872037008789E+02 -0.95054E-04 -0.25956E-03 153 0.327E-02 0.336E-01
DAV: 26 -0.872037342769E+02 -0.33398E-04 -0.54452E-04 153 0.378E-02 0.359E-01
DAV: 27 -0.872034106899E+02 0.32359E-03 -0.55766E-04 135 0.224E-02 0.173E-01
DAV: 28 -0.872034589459E+02 -0.48256E-04 -0.45802E-04 144 0.186E-02 0.102E-01
DAV: 29 -0.872034852289E+02 -0.26283E-04 -0.23398E-05 117 0.176E-02 0.770E-02
DAV: 30 -0.872034918720E+02 -0.66431E-05 -0.11433E-04 72 0.667E-03 0.482E-02
DAV: 31 -0.872035193090E+02 -0.27437E-04 -0.13777E-05 72 0.800E-03 0.220E-02
DAV: 32 -0.872035462324E+02 -0.26923E-04 -0.40997E-06 72 0.449E-03 0.118E-02
DAV: 33 -0.872035653994E+02 -0.19167E-04 -0.27009E-06 72 0.353E-03 0.144E-02
DAV: 34 -0.872035802664E+02 -0.14867E-04 -0.23439E-06 72 0.332E-03 0.890E-03
DAV: 35 -0.872035902848E+02 -0.10018E-04 -0.21475E-06 72 0.293E-03 0.279E-03
DAV: 36 -0.872035940839E+02 -0.37992E-05 -0.83573E-07 72 0.249E-03
91 F= -.87203594E+02 E0= -.86913650E+02 d E =-.234761E+00
BRION: g(F)= 0.259E+00 g(S)= 0.000E+00 retain N= 15 mean eig=37.69
eig: 406.001 73.134 43.599 18.987 11.395 3.582 2.352 1.658 1.658 0.456
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.873065361522E+02 -0.10295E+00 -0.11475E+01 144 0.112E+01 0.137E+00
DAV: 2 -0.880884923965E+02 -0.78196E+00 -0.20477E+00 180 0.152E+00 0.168E+01
DAV: 3 -0.876667543568E+02 0.42174E+00 -0.25304E+00 189 0.107E+00 0.166E+01
DAV: 4 -0.874153658414E+02 0.25139E+00 -0.13166E+00 198 0.784E-01 0.994E+00
DAV: 5 -0.873555595890E+02 0.59806E-01 -0.50254E-01 198 0.537E-01 0.691E+00
DAV: 6 -0.873425369657E+02 0.13023E-01 -0.29703E-01 198 0.402E-01 0.548E+00
DAV: 7 -0.874594175593E+02 -0.11688E+00 -0.71205E-01 234 0.447E-01 0.101E+01
DAV: 8 -0.873944717091E+02 0.64946E-01 -0.55112E-01 180 0.513E-01 0.896E+00
DAV: 9 -0.873124533086E+02 0.82018E-01 -0.37023E-01 207 0.403E-01 0.396E+00
DAV: 10 -0.873304591812E+02 -0.18006E-01 -0.18842E-01 189 0.290E-01 0.371E+00
DAV: 11 -0.873241341802E+02 0.63250E-02 -0.12232E-01 171 0.236E-01 0.277E+00
DAV: 12 -0.873326054751E+02 -0.84713E-02 -0.76584E-02 198 0.194E-01 0.347E+00
DAV: 13 -0.873336207935E+02 -0.10153E-02 -0.14938E-01 198 0.209E-01 0.310E+00
DAV: 14 -0.873161916824E+02 0.17429E-01 -0.64352E-02 198 0.212E-01 0.152E+00
DAV: 15 -0.873160673295E+02 0.12435E-03 -0.27385E-02 153 0.146E-01 0.112E+00
DAV: 16 -0.873146356342E+02 0.14317E-02 -0.21705E-02 144 0.117E-01 0.683E-01
DAV: 17 -0.873153973596E+02 -0.76173E-03 -0.21246E-02 171 0.720E-02 0.684E-01
DAV: 18 -0.873150706350E+02 0.32672E-03 -0.12742E-02 180 0.669E-02 0.531E-01
DAV: 19 -0.873143164902E+02 0.75414E-03 -0.44362E-03 162 0.531E-02 0.290E-01
DAV: 20 -0.873141870436E+02 0.12945E-03 -0.84599E-04 180 0.394E-02 0.145E-01
DAV: 21 -0.873144214350E+02 -0.23439E-03 -0.56808E-04 126 0.238E-02 0.247E-01
DAV: 22 -0.873142233409E+02 0.19809E-03 -0.42166E-04 117 0.214E-02 0.791E-02
DAV: 23 -0.873142872014E+02 -0.63861E-04 -0.93000E-05 99 0.152E-02 0.118E-01
DAV: 24 -0.873142426821E+02 0.44519E-04 -0.59600E-05 90 0.119E-02 0.314E-02
DAV: 25 -0.873142613242E+02 -0.18642E-04 -0.24272E-05 72 0.789E-03 0.410E-02
DAV: 26 -0.873142602733E+02 0.10509E-05 -0.15434E-05 72 0.552E-03
92 F= -.87314260E+02 E0= -.87023661E+02 d E =-.110666E+00
BRION: g(F)= 0.209E+00 g(S)= 0.000E+00 retain N= 15 mean eig=33.94
eig: 327.288100.288 37.633 20.379 11.935 3.762 3.074 1.349 1.349 0.656
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.874842101344E+02 -0.16995E+00 -0.11682E+01 162 0.107E+01 0.208E+00
DAV: 2 -0.888554256451E+02 -0.13712E+01 -0.43496E+00 180 0.164E+00 0.195E+01
DAV: 3 -0.891479154327E+02 -0.29249E+00 -0.33395E+00 198 0.136E+00 0.224E+01
DAV: 4 -0.891486892242E+02 -0.77379E-03 -0.43501E+00 171 0.129E+00 0.254E+01
DAV: 5 -0.875363600770E+02 0.16123E+01 -0.21792E+00 162 0.966E-01 0.719E+00
DAV: 6 -0.875231452432E+02 0.13215E-01 -0.58328E-01 171 0.577E-01 0.538E+00
DAV: 7 -0.875514283933E+02 -0.28283E-01 -0.30571E-01 162 0.405E-01 0.708E+00
DAV: 8 -0.875745961489E+02 -0.23168E-01 -0.91083E-01 216 0.425E-01 0.834E+00
DAV: 9 -0.875066732501E+02 0.67923E-01 -0.49912E-01 207 0.421E-01 0.563E+00
DAV: 10 -0.875345330123E+02 -0.27860E-01 -0.30303E-01 198 0.364E-01 0.634E+00
DAV: 11 -0.875184302620E+02 0.16103E-01 -0.25560E-01 180 0.325E-01 0.551E+00
DAV: 12 -0.875045174441E+02 0.13913E-01 -0.17825E-01 198 0.305E-01 0.436E+00
DAV: 13 -0.874975195379E+02 0.69979E-02 -0.14736E-01 171 0.252E-01 0.437E+00
DAV: 14 -0.874858762131E+02 0.11643E-01 -0.10161E-01 162 0.215E-01 0.193E+00
DAV: 15 -0.874826200350E+02 0.32562E-02 -0.57752E-02 198 0.180E-01 0.137E+00
DAV: 16 -0.874831997422E+02 -0.57971E-03 -0.16646E-02 162 0.123E-01 0.147E+00
DAV: 17 -0.874863155607E+02 -0.31158E-02 -0.19127E-02 180 0.104E-01 0.182E+00
DAV: 18 -0.874825845171E+02 0.37310E-02 -0.18923E-02 171 0.918E-02 0.120E+00
DAV: 19 -0.874807557041E+02 0.18288E-02 -0.56867E-03 153 0.770E-02 0.700E-01
DAV: 20 -0.874806772155E+02 0.78489E-04 -0.18463E-03 171 0.520E-02 0.357E-01
DAV: 21 -0.874810154629E+02 -0.33825E-03 -0.35557E-03 189 0.454E-02 0.389E-01
DAV: 22 -0.874812513172E+02 -0.23585E-03 -0.49181E-04 144 0.427E-02 0.439E-01
DAV: 23 -0.874809273386E+02 0.32398E-03 -0.48587E-04 144 0.240E-02 0.279E-01
DAV: 24 -0.874808122246E+02 0.11511E-03 -0.26460E-04 135 0.177E-02 0.159E-01
DAV: 25 -0.874808285643E+02 -0.16340E-04 -0.61009E-05 72 0.123E-02 0.123E-01
DAV: 26 -0.874808358165E+02 -0.72522E-05 -0.94186E-05 72 0.990E-03
93 F= -.87480836E+02 E0= -.87191208E+02 d E =-.166576E+00
BRION: g(F)= 0.211E+00 g(S)= 0.000E+00 retain N= 15 mean eig=28.63
eig: 202.765119.888 58.257 21.058 13.128 3.789 3.789 2.730 1.331 0.812
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.874188624712E+02 0.61966E-01 -0.47174E+00 144 0.634E+00 0.851E-01
DAV: 2 -0.878751447331E+02 -0.45628E+00 -0.13068E+00 171 0.917E-01 0.126E+01
DAV: 3 -0.877589322337E+02 0.11621E+00 -0.10487E+00 207 0.738E-01 0.178E+01
DAV: 4 -0.874653197644E+02 0.29361E+00 -0.91940E-01 171 0.568E-01 0.641E+00
DAV: 5 -0.874419347610E+02 0.23385E-01 -0.32538E-01 153 0.381E-01 0.485E+00
DAV: 6 -0.874162523441E+02 0.25682E-01 -0.19974E-01 162 0.285E-01 0.187E+00
DAV: 7 -0.874557311645E+02 -0.39479E-01 -0.21379E-01 189 0.237E-01 0.521E+00
DAV: 8 -0.874453851357E+02 0.10346E-01 -0.24132E-01 225 0.280E-01 0.470E+00
DAV: 9 -0.874424737566E+02 0.29114E-02 -0.24165E-01 189 0.240E-01 0.484E+00
DAV: 10 -0.874206922121E+02 0.21782E-01 -0.76994E-02 180 0.196E-01 0.179E+00
DAV: 11 -0.874236701500E+02 -0.29779E-02 -0.33022E-02 162 0.135E-01 0.150E+00
DAV: 12 -0.874231747197E+02 0.49543E-03 -0.22966E-02 180 0.112E-01 0.999E-01
DAV: 13 -0.874232612340E+02 -0.86514E-04 -0.12487E-02 162 0.955E-02 0.867E-01
DAV: 14 -0.874237696378E+02 -0.50840E-03 -0.16742E-02 153 0.885E-02 0.989E-01
DAV: 15 -0.874223617768E+02 0.14079E-02 -0.10820E-02 171 0.865E-02 0.776E-01
DAV: 16 -0.874214503775E+02 0.91140E-03 -0.45680E-03 135 0.642E-02 0.308E-01
DAV: 17 -0.874217098605E+02 -0.25948E-03 -0.15738E-03 135 0.428E-02 0.326E-01
DAV: 18 -0.874216113620E+02 0.98499E-04 -0.90183E-04 171 0.338E-02 0.180E-01
DAV: 19 -0.874216049990E+02 0.63629E-05 -0.45063E-04 144 0.256E-02 0.139E-01
DAV: 20 -0.874215620668E+02 0.42932E-04 -0.27976E-04 162 0.185E-02 0.692E-02
DAV: 21 -0.874215773754E+02 -0.15309E-04 -0.74927E-05 117 0.134E-02 0.660E-02
DAV: 22 -0.874215764433E+02 0.93205E-06 -0.67654E-05 72 0.845E-03
94 F= -.87421576E+02 E0= -.87130032E+02 d E =0.592594E-01
BRION: g(F)= 0.210E+00 g(S)= 0.000E+00 retain N= 15 mean eig=36.24
eig: 327.659132.006 49.010 12.762 8.847 4.469 2.603 2.603 1.003 1.003
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.874127779746E+02 0.87994E-02 -0.99449E+00 162 0.998E+00 0.138E+00
DAV: 2 -0.882106714163E+02 -0.79789E+00 -0.20436E+00 189 0.133E+00 0.115E+01
DAV: 3 -0.883798149914E+02 -0.16914E+00 -0.36745E+00 198 0.104E+00 0.211E+01
DAV: 4 -0.876190780859E+02 0.76074E+00 -0.22377E+00 171 0.859E-01 0.133E+01
DAV: 5 -0.874242394530E+02 0.19484E+00 -0.76839E-01 180 0.568E-01 0.583E+00
DAV: 6 -0.874383240520E+02 -0.14085E-01 -0.30485E-01 162 0.390E-01 0.475E+00
DAV: 7 -0.874522849525E+02 -0.13961E-01 -0.22993E-01 162 0.326E-01 0.521E+00
DAV: 8 -0.874932466992E+02 -0.40962E-01 -0.34079E-01 225 0.381E-01 0.796E+00
DAV: 9 -0.874604499992E+02 0.32797E-01 -0.37741E-01 207 0.388E-01 0.661E+00
DAV: 10 -0.874153080307E+02 0.45142E-01 -0.19461E-01 216 0.301E-01 0.189E+00
DAV: 11 -0.874343962151E+02 -0.19088E-01 -0.75257E-02 153 0.220E-01 0.320E+00
DAV: 12 -0.874247922015E+02 0.96040E-02 -0.13023E-01 180 0.193E-01 0.235E+00
DAV: 13 -0.874251499361E+02 -0.35773E-03 -0.59718E-02 171 0.170E-01 0.237E+00
DAV: 14 -0.874207462511E+02 0.44037E-02 -0.37645E-02 162 0.170E-01 0.157E+00
DAV: 15 -0.874179642148E+02 0.27820E-02 -0.21777E-02 162 0.131E-01 0.882E-01
DAV: 16 -0.874188775977E+02 -0.91338E-03 -0.16703E-02 153 0.928E-02 0.734E-01
DAV: 17 -0.874187928463E+02 0.84751E-04 -0.14526E-02 162 0.708E-02 0.658E-01
DAV: 18 -0.874179393726E+02 0.85347E-03 -0.65524E-03 153 0.512E-02 0.315E-01
DAV: 19 -0.874179149021E+02 0.24470E-04 -0.86976E-04 180 0.407E-02 0.163E-01
DAV: 20 -0.874180244216E+02 -0.10952E-03 -0.66091E-04 144 0.255E-02 0.179E-01
DAV: 21 -0.874180130169E+02 0.11405E-04 -0.58049E-04 171 0.253E-02 0.150E-01
DAV: 22 -0.874179628056E+02 0.50211E-04 -0.19128E-04 153 0.213E-02 0.108E-01
DAV: 23 -0.874179679938E+02 -0.51882E-05 -0.10280E-04 81 0.128E-02 0.100E-01
DAV: 24 -0.874179434939E+02 0.24500E-04 -0.54839E-05 72 0.101E-02 0.474E-02
DAV: 25 -0.874179479045E+02 -0.44106E-05 -0.22033E-05 72 0.802E-03
95 F= -.87417948E+02 E0= -.87126800E+02 d E =0.362854E-02
BRION: g(F)= 0.221E+00 g(S)= 0.000E+00 retain N= 15 mean eig=38.89
eig: 413.128 78.349 49.298 16.932 10.272 4.832 3.915 2.240 2.240 0.710
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.830187113931E+02 0.43992E+01 -0.90144E+02 144 0.932E+01 0.172E+01
DAV: 2 -0.132943786423E+03 -0.49925E+02 -0.11449E+02 144 0.225E+01 0.474E+01
DAV: 3 -0.945565809430E+02 0.38387E+02 -0.67517E+01 153 0.856E+00 0.376E+01
DAV: 4 -0.937234182379E+02 0.83316E+00 -0.23900E+01 144 0.433E+00 0.304E+01
DAV: 5 -0.955806461064E+02 -0.18572E+01 -0.11866E+01 171 0.288E+00 0.408E+01
DAV: 6 -0.907500866164E+02 0.48306E+01 -0.13492E+01 171 0.279E+00 0.311E+01
DAV: 7 -0.897655703226E+02 0.98452E+00 -0.71520E+00 162 0.214E+00 0.251E+01
DAV: 8 -0.891367131810E+02 0.62886E+00 -0.17186E+00 180 0.140E+00 0.242E+01
DAV: 9 -0.881547761267E+02 0.98194E+00 -0.18226E+00 171 0.972E-01 0.158E+01
DAV: 10 -0.881623505120E+02 -0.75744E-02 -0.19685E+00 153 0.100E+00 0.157E+01
DAV: 11 -0.879977595130E+02 0.16459E+00 -0.11884E+00 162 0.766E-01 0.142E+01
DAV: 12 -0.878360557043E+02 0.16170E+00 -0.11997E+00 171 0.619E-01 0.128E+01
DAV: 13 -0.878499830801E+02 -0.13927E-01 -0.13679E+00 198 0.590E-01 0.123E+01
DAV: 14 -0.876849904387E+02 0.16499E+00 -0.49579E-01 144 0.485E-01 0.643E+00
DAV: 15 -0.876894003452E+02 -0.44099E-02 -0.20813E-01 189 0.359E-01 0.545E+00
DAV: 16 -0.877424168175E+02 -0.53016E-01 -0.43018E-01 216 0.394E-01 0.709E+00
DAV: 17 -0.877501550329E+02 -0.77382E-02 -0.21261E-01 198 0.424E-01 0.771E+00
DAV: 18 -0.877606011118E+02 -0.10446E-01 -0.82218E-01 198 0.482E-01 0.651E+00
DAV: 19 -0.876806762626E+02 0.79925E-01 -0.29639E-01 207 0.425E-01 0.525E+00
DAV: 20 -0.876826986247E+02 -0.20224E-02 -0.68360E-02 189 0.238E-01 0.524E+00
DAV: 21 -0.876808901185E+02 0.18085E-02 -0.66223E-02 162 0.190E-01 0.581E+00
DAV: 22 -0.876798507923E+02 0.10393E-02 -0.56333E-02 189 0.171E-01 0.429E+00
DAV: 23 -0.877313771490E+02 -0.51526E-01 -0.26390E-01 162 0.273E-01 0.658E+00
DAV: 24 -0.876659942383E+02 0.65383E-01 -0.13952E-01 162 0.243E-01 0.321E+00
DAV: 25 -0.876615461386E+02 0.44481E-02 -0.50304E-02 162 0.152E-01 0.212E+00
DAV: 26 -0.876658046988E+02 -0.42586E-02 -0.18693E-02 162 0.126E-01 0.131E+00
DAV: 27 -0.876648187511E+02 0.98595E-03 -0.12758E-02 144 0.110E-01 0.110E+00
DAV: 28 -0.876814366890E+02 -0.16618E-01 -0.41182E-02 180 0.117E-01 0.361E+00
DAV: 29 -0.876650510859E+02 0.16386E-01 -0.13075E-02 144 0.108E-01 0.211E+00
DAV: 30 -0.876628879799E+02 0.21631E-02 -0.47365E-03 162 0.636E-02 0.120E+00
DAV: 31 -0.876634227344E+02 -0.53475E-03 -0.22980E-03 171 0.577E-02 0.415E-01
DAV: 32 -0.876649679357E+02 -0.15452E-02 -0.44518E-04 153 0.452E-02 0.458E-01
DAV: 33 -0.876649252777E+02 0.42658E-04 -0.10587E-03 135 0.263E-02 0.819E-02
DAV: 34 -0.876654109090E+02 -0.48563E-03 -0.23659E-04 144 0.291E-02 0.276E-01
DAV: 35 -0.876655659101E+02 -0.15500E-03 -0.50521E-04 144 0.208E-02 0.183E-01
DAV: 36 -0.876657009833E+02 -0.13507E-03 -0.75259E-05 117 0.204E-02 0.654E-02
DAV: 37 -0.876657836422E+02 -0.82659E-04 -0.17645E-05 90 0.907E-03 0.213E-02
DAV: 38 -0.876659328573E+02 -0.14922E-03 -0.12265E-04 117 0.968E-03 0.154E-01
DAV: 39 -0.876659324217E+02 0.43560E-06 -0.31025E-05 81 0.102E-02
96 F= -.87665932E+02 E0= -.87391488E+02 d E =-.247985E+00
BRION: g(F)= 0.508E+00 g(S)= 0.000E+00 retain N= 15 mean eig=36.16
eig: 380.376 73.400 48.433 16.494 7.647 6.502 3.344 1.766 1.265 1.265
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.876652655602E+02 0.66730E-03 -0.34769E+01 144 0.192E+01 0.431E+00
DAV: 2 -0.911193498812E+02 -0.34541E+01 -0.10169E+01 171 0.364E+00 0.273E+01
DAV: 3 -0.916664287039E+02 -0.54708E+00 -0.10890E+01 162 0.222E+00 0.369E+01
DAV: 4 -0.909389769990E+02 0.72745E+00 -0.94930E+00 189 0.239E+00 0.250E+01
DAV: 5 -0.909994656835E+02 -0.60489E-01 -0.65700E+00 180 0.194E+00 0.360E+01
DAV: 6 -0.888699157637E+02 0.21295E+01 -0.50699E+00 171 0.135E+00 0.211E+01
DAV: 7 -0.882354685260E+02 0.63445E+00 -0.26424E+00 189 0.962E-01 0.139E+01
DAV: 8 -0.880154380123E+02 0.22003E+00 -0.15601E+00 198 0.720E-01 0.101E+01
DAV: 9 -0.880590266816E+02 -0.43589E-01 -0.75741E-01 207 0.644E-01 0.121E+01
DAV: 10 -0.878508417507E+02 0.20818E+00 -0.63417E-01 162 0.534E-01 0.814E+00
DAV: 11 -0.877370172697E+02 0.11382E+00 -0.90350E-01 171 0.479E-01 0.736E+00
DAV: 12 -0.876312918623E+02 0.10573E+00 -0.53115E-01 189 0.409E-01 0.386E+00
DAV: 13 -0.877631547751E+02 -0.13186E+00 -0.38296E-01 207 0.435E-01 0.813E+00
DAV: 14 -0.878146548688E+02 -0.51500E-01 -0.67220E-01 225 0.526E-01 0.816E+00
DAV: 15 -0.877268640908E+02 0.87791E-01 -0.28799E-01 216 0.418E-01 0.572E+00
DAV: 16 -0.876679769076E+02 0.58887E-01 -0.82617E-02 153 0.272E-01 0.391E+00
DAV: 17 -0.876233272741E+02 0.44650E-01 -0.14970E-01 189 0.215E-01 0.149E+00
DAV: 18 -0.876479261841E+02 -0.24599E-01 -0.14226E-01 171 0.205E-01 0.271E+00
DAV: 19 -0.876410631935E+02 0.68630E-02 -0.36508E-02 153 0.172E-01 0.210E+00
DAV: 20 -0.876265963926E+02 0.14467E-01 -0.72338E-02 171 0.141E-01 0.101E+00
DAV: 21 -0.876284991976E+02 -0.19028E-02 -0.24496E-02 153 0.119E-01 0.946E-01
DAV: 22 -0.876295164640E+02 -0.10173E-02 -0.65036E-03 162 0.907E-02 0.104E+00
DAV: 23 -0.876267649786E+02 0.27515E-02 -0.49411E-03 153 0.639E-02 0.718E-01
DAV: 24 -0.876256394769E+02 0.11255E-02 -0.30206E-03 171 0.463E-02 0.339E-01
DAV: 25 -0.876259790522E+02 -0.33958E-03 -0.13169E-03 144 0.389E-02 0.242E-01
DAV: 26 -0.876260499139E+02 -0.70862E-04 -0.45067E-04 135 0.281E-02 0.162E-01
DAV: 27 -0.876260162954E+02 0.33618E-04 -0.37952E-04 126 0.201E-02 0.911E-02
DAV: 28 -0.876260827815E+02 -0.66486E-04 -0.79916E-05 90 0.135E-02 0.115E-01
DAV: 29 -0.876261153786E+02 -0.32597E-04 -0.40541E-05 72 0.102E-02 0.115E-01
DAV: 30 -0.876261112220E+02 0.41566E-05 -0.11850E-04 108 0.858E-03 0.341E-02
DAV: 31 -0.876261870409E+02 -0.75819E-04 -0.27314E-05 108 0.826E-03 0.549E-02
DAV: 32 -0.876262216193E+02 -0.34578E-04 -0.13229E-05 90 0.578E-03 0.229E-02
DAV: 33 -0.876262559384E+02 -0.34319E-04 -0.76418E-06 72 0.503E-03 0.608E-03
DAV: 34 -0.876262751039E+02 -0.19165E-04 -0.36820E-06 72 0.385E-03 0.755E-03
DAV: 35 -0.876262856265E+02 -0.10523E-04 -0.16460E-06 72 0.305E-03 0.370E-03
DAV: 36 -0.876262953115E+02 -0.96850E-05 -0.19470E-06 72 0.266E-03
97 F= -.87626295E+02 E0= -.87345501E+02 d E =0.396371E-01
BRION: g(F)= 0.215E+00 g(S)= 0.000E+00 retain N= 15 mean eig=29.72
eig: 303.272 67.077 22.311 22.311 8.821 8.821 6.951 1.372 1.372 0.947
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.876449102433E+02 -0.18625E-01 -0.57237E+01 144 0.222E+01 0.167E+00
DAV: 2 -0.891773041783E+02 -0.15324E+01 -0.44376E+00 153 0.279E+00 0.255E+01
DAV: 3 -0.880637689375E+02 0.11135E+01 -0.47807E+00 180 0.123E+00 0.170E+01
DAV: 4 -0.878314009283E+02 0.23237E+00 -0.19368E+00 189 0.796E-01 0.109E+01
DAV: 5 -0.878293472773E+02 0.20537E-02 -0.88804E-01 198 0.677E-01 0.101E+01
DAV: 6 -0.878372374732E+02 -0.78902E-02 -0.75967E-01 189 0.561E-01 0.855E+00
DAV: 7 -0.880202379157E+02 -0.18300E+00 -0.72166E-01 189 0.656E-01 0.146E+01
DAV: 8 -0.877618033191E+02 0.25843E+00 -0.95737E-01 189 0.570E-01 0.747E+00
DAV: 9 -0.877117639690E+02 0.50039E-01 -0.26270E-01 189 0.422E-01 0.283E+00
DAV: 10 -0.877367257208E+02 -0.24962E-01 -0.12044E-01 162 0.268E-01 0.395E+00
DAV: 11 -0.877598779542E+02 -0.23152E-01 -0.11103E-01 198 0.252E-01 0.475E+00
DAV: 12 -0.877328530280E+02 0.27025E-01 -0.19191E-01 180 0.259E-01 0.281E+00
DAV: 13 -0.877261660861E+02 0.66869E-02 -0.75676E-02 162 0.199E-01 0.182E+00
DAV: 14 -0.877249954148E+02 0.11707E-02 -0.34827E-02 180 0.149E-01 0.135E+00
DAV: 15 -0.877284820907E+02 -0.34867E-02 -0.28797E-02 162 0.125E-01 0.141E+00
DAV: 16 -0.877252045325E+02 0.32776E-02 -0.40163E-02 171 0.110E-01 0.933E-01
DAV: 17 -0.877239042076E+02 0.13003E-02 -0.13519E-02 153 0.942E-02 0.578E-01
DAV: 18 -0.877235971976E+02 0.30701E-03 -0.45286E-03 144 0.661E-02 0.368E-01
DAV: 19 -0.877239699556E+02 -0.37276E-03 -0.41341E-03 153 0.489E-02 0.377E-01
DAV: 20 -0.877236462581E+02 0.32370E-03 -0.39408E-03 144 0.429E-02 0.280E-01
DAV: 21 -0.877236078150E+02 0.38443E-04 -0.20379E-03 126 0.312E-02 0.229E-01
DAV: 22 -0.877235508365E+02 0.56979E-04 -0.68906E-04 117 0.271E-02 0.149E-01
DAV: 23 -0.877235934981E+02 -0.42662E-04 -0.36757E-04 117 0.200E-02 0.153E-01
DAV: 24 -0.877235222286E+02 0.71270E-04 -0.17496E-04 117 0.180E-02 0.777E-02
DAV: 25 -0.877235343366E+02 -0.12108E-04 -0.56007E-05 81 0.123E-02 0.659E-02
DAV: 26 -0.877235399284E+02 -0.55919E-05 -0.48682E-05 72 0.769E-03
98 F= -.87723540E+02 E0= -.87451076E+02 d E =-.972446E-01
BRION: g(F)= 0.200E+00 g(S)= 0.000E+00 retain N= 15 mean eig=22.63
eig: 168.447 74.449 39.713 25.087 8.333 8.333 7.572 1.929 1.929 1.278
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.874722497580E+02 0.25128E+00 -0.10867E+02 144 0.321E+01 0.474E+00
DAV: 2 -0.927289957995E+02 -0.52567E+01 -0.14594E+01 153 0.528E+00 0.321E+01
DAV: 3 -0.918806702760E+02 0.84833E+00 -0.14969E+01 153 0.254E+00 0.372E+01
DAV: 4 -0.906115282427E+02 0.12691E+01 -0.12610E+01 180 0.218E+00 0.227E+01
DAV: 5 -0.901257907394E+02 0.48574E+00 -0.17232E+01 153 0.167E+00 0.284E+01
DAV: 6 -0.886131419106E+02 0.15126E+01 -0.33209E+00 198 0.140E+00 0.176E+01
DAV: 7 -0.880422188195E+02 0.57092E+00 -0.14912E+00 171 0.988E-01 0.122E+01
DAV: 8 -0.878734253691E+02 0.16879E+00 -0.43547E-01 180 0.625E-01 0.737E+00
DAV: 9 -0.878433439267E+02 0.30081E-01 -0.33458E-01 162 0.421E-01 0.805E+00
DAV: 10 -0.877477592039E+02 0.95585E-01 -0.76653E-01 198 0.507E-01 0.102E+01
DAV: 11 -0.876158138314E+02 0.13195E+00 -0.53988E-01 171 0.425E-01 0.665E+00
DAV: 12 -0.876458620423E+02 -0.30048E-01 -0.45469E-01 207 0.396E-01 0.672E+00
DAV: 13 -0.878477464738E+02 -0.20188E+00 -0.95146E-01 207 0.563E-01 0.918E+00
DAV: 14 -0.877940049412E+02 0.53742E-01 -0.52154E-01 216 0.516E-01 0.782E+00
DAV: 15 -0.876904516752E+02 0.10355E+00 -0.35849E-01 180 0.357E-01 0.647E+00
DAV: 16 -0.876262939237E+02 0.64158E-01 -0.15420E-01 144 0.248E-01 0.405E+00
DAV: 17 -0.875932568018E+02 0.33037E-01 -0.62958E-02 153 0.174E-01 0.234E+00
DAV: 18 -0.875843833050E+02 0.88735E-02 -0.11952E-01 180 0.170E-01 0.118E+00
DAV: 19 -0.875995653676E+02 -0.15182E-01 -0.43339E-02 189 0.156E-01 0.203E+00
DAV: 20 -0.875878395274E+02 0.11726E-01 -0.68216E-02 180 0.144E-01 0.115E+00
DAV: 21 -0.875962245296E+02 -0.83850E-02 -0.18185E-02 180 0.123E-01 0.193E+00
DAV: 22 -0.875941700156E+02 0.20545E-02 -0.13614E-02 153 0.104E-01 0.186E+00
DAV: 23 -0.875853161229E+02 0.88539E-02 -0.11868E-02 198 0.828E-02 0.907E-01
DAV: 24 -0.875851467833E+02 0.16934E-03 -0.31572E-03 180 0.624E-02 0.563E-01
DAV: 25 -0.875854097620E+02 -0.26298E-03 -0.15762E-03 153 0.464E-02 0.242E-01
DAV: 26 -0.875856663799E+02 -0.25662E-03 -0.41547E-04 135 0.373E-02 0.210E-01
DAV: 27 -0.875857756108E+02 -0.10923E-03 -0.50781E-04 126 0.196E-02 0.206E-01
DAV: 28 -0.875857669497E+02 0.86611E-05 -0.11780E-04 99 0.165E-02 0.176E-01
DAV: 29 -0.875857168456E+02 0.50104E-04 -0.19996E-04 81 0.110E-02 0.376E-02
DAV: 30 -0.875857758310E+02 -0.58985E-04 -0.47501E-05 81 0.108E-02 0.760E-02
DAV: 31 -0.875857939990E+02 -0.18168E-04 -0.51396E-05 72 0.673E-03 0.340E-02
DAV: 32 -0.875858367084E+02 -0.42709E-04 -0.10652E-05 81 0.706E-03 0.242E-02
DAV: 33 -0.875858736680E+02 -0.36960E-04 -0.75094E-06 72 0.517E-03 0.169E-02
DAV: 34 -0.875858904519E+02 -0.16784E-04 -0.43797E-06 72 0.393E-03 0.772E-03
DAV: 35 -0.875859021642E+02 -0.11712E-04 -0.19458E-06 72 0.313E-03 0.882E-03
DAV: 36 -0.875859096244E+02 -0.74602E-05 -0.30547E-06 72 0.252E-03
99 F= -.87585910E+02 E0= -.87301318E+02 d E =0.137630E+00
BRION: g(F)= 0.161E+00 g(S)= 0.000E+00 retain N= 15 mean eig=19.06
eig: 177.298 40.494 30.687 10.014 9.099 9.099 2.553 1.706 1.706 0.648
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.876985464151E+02 -0.11264E+00 -0.20119E+01 144 0.140E+01 0.218E+00
DAV: 2 -0.890429338507E+02 -0.13444E+01 -0.38230E+00 162 0.185E+00 0.176E+01
DAV: 3 -0.894586799928E+02 -0.41575E+00 -0.40690E+00 198 0.137E+00 0.235E+01
DAV: 4 -0.892248613586E+02 0.23382E+00 -0.33183E+00 180 0.112E+00 0.251E+01
DAV: 5 -0.878472624681E+02 0.13776E+01 -0.25874E+00 189 0.101E+00 0.125E+01
DAV: 6 -0.877909908482E+02 0.56272E-01 -0.14272E+00 180 0.723E-01 0.976E+00
DAV: 7 -0.877462501316E+02 0.44741E-01 -0.42952E-01 180 0.467E-01 0.582E+00
DAV: 8 -0.878059254115E+02 -0.59675E-01 -0.46146E-01 180 0.403E-01 0.898E+00
DAV: 9 -0.877507205231E+02 0.55205E-01 -0.72188E-01 189 0.456E-01 0.550E+00
DAV: 10 -0.877624106503E+02 -0.11690E-01 -0.48468E-01 180 0.394E-01 0.551E+00
DAV: 11 -0.877433292264E+02 0.19081E-01 -0.31525E-01 198 0.345E-01 0.503E+00
DAV: 12 -0.877363967431E+02 0.69325E-02 -0.26145E-01 171 0.314E-01 0.494E+00
DAV: 13 -0.877127737534E+02 0.23623E-01 -0.21290E-01 180 0.275E-01 0.295E+00
DAV: 14 -0.877108937478E+02 0.18800E-02 -0.12825E-01 162 0.226E-01 0.237E+00
DAV: 15 -0.877092769838E+02 0.16168E-02 -0.62709E-02 180 0.203E-01 0.195E+00
DAV: 16 -0.877053268714E+02 0.39501E-02 -0.37639E-02 171 0.166E-01 0.134E+00
DAV: 17 -0.877054216496E+02 -0.94778E-04 -0.16082E-02 171 0.128E-01 0.134E+00
DAV: 18 -0.877053204500E+02 0.10120E-03 -0.14615E-02 189 0.982E-02 0.110E+00
DAV: 19 -0.877029861159E+02 0.23343E-02 -0.97595E-03 180 0.842E-02 0.510E-01
DAV: 20 -0.877032062189E+02 -0.22010E-03 -0.34230E-03 171 0.598E-02 0.278E-01
DAV: 21 -0.877035864640E+02 -0.38025E-03 -0.22205E-03 153 0.466E-02 0.361E-01
DAV: 22 -0.877034193789E+02 0.16709E-03 -0.10372E-03 135 0.377E-02 0.362E-01
DAV: 23 -0.877033152807E+02 0.10410E-03 -0.39942E-04 126 0.275E-02 0.256E-01
DAV: 24 -0.877032280823E+02 0.87198E-04 -0.44199E-04 126 0.199E-02 0.107E-01
DAV: 25 -0.877032555818E+02 -0.27500E-04 -0.18378E-04 99 0.180E-02 0.811E-02
DAV: 26 -0.877032724953E+02 -0.16914E-04 -0.10028E-04 90 0.112E-02 0.723E-02
DAV: 27 -0.877032678895E+02 0.46059E-05 -0.64939E-05 72 0.824E-03
100 F= -.87703268E+02 E0= -.87423335E+02 d E =-.117358E+00
BRION: g(F)= 0.165E+00 g(S)= 0.000E+00 retain N= 15 mean eig=16.85
eig: 132.263 34.310 34.310 22.127 10.645 10.645 2.438 1.332 1.332 0.882