Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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
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 SnN C H O
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 0.696946916687E+03 0.69695E+03 -0.26795E+04 180 0.704E+02
DAV: 2 0.352541940746E+02 -0.66169E+03 -0.62834E+03 225 0.176E+02
DAV: 3 -0.206411133065E+03 -0.24167E+03 -0.23825E+03 198 0.107E+02
DAV: 4 -0.227778370282E+03 -0.21367E+02 -0.21249E+02 180 0.411E+01
DAV: 5 -0.228521741942E+03 -0.74337E+00 -0.74241E+00 225 0.778E+00 0.262E+01
DAV: 6 -0.207502738935E+03 0.21019E+02 -0.62964E+01 216 0.398E+01 0.147E+01
DAV: 7 -0.205358766486E+03 0.21440E+01 -0.22474E+01 198 0.109E+01 0.928E+00
DAV: 8 -0.203889867950E+03 0.14689E+01 -0.60063E+00 189 0.641E+00 0.490E+00
DAV: 9 -0.203426835285E+03 0.46303E+00 -0.88486E-01 189 0.338E+00 0.116E+00
DAV: 10 -0.203368873954E+03 0.57961E-01 -0.16072E-01 189 0.139E+00 0.575E-01
DAV: 11 -0.203341923496E+03 0.26950E-01 -0.57714E-02 207 0.781E-01 0.442E-01
DAV: 12 -0.203328674990E+03 0.13249E-01 -0.20013E-02 180 0.461E-01 0.276E-01
DAV: 13 -0.203322398875E+03 0.62761E-02 -0.13704E-02 180 0.372E-01 0.170E-01
DAV: 14 -0.203323004612E+03 -0.60574E-03 -0.10729E-02 162 0.300E-01 0.131E-01
DAV: 15 -0.203333105442E+03 -0.10101E-01 -0.52118E-03 171 0.209E-01 0.109E-01
DAV: 16 -0.203340368054E+03 -0.72626E-02 -0.18075E-03 189 0.119E-01 0.480E-02
DAV: 17 -0.203347925121E+03 -0.75571E-02 -0.90274E-04 162 0.852E-02 0.335E-02
DAV: 18 -0.203352878798E+03 -0.49537E-02 -0.56901E-04 180 0.641E-02 0.207E-02
DAV: 19 -0.203354615742E+03 -0.17369E-02 -0.13314E-04 180 0.301E-02 0.122E-02
DAV: 20 -0.203356220428E+03 -0.16047E-02 -0.12049E-04 162 0.255E-02 0.839E-03
DAV: 21 -0.203357026335E+03 -0.80591E-03 -0.52634E-05 153 0.159E-02 0.490E-03
DAV: 22 -0.203357412986E+03 -0.38665E-03 -0.20598E-05 126 0.102E-02 0.268E-03
DAV: 23 -0.203357547469E+03 -0.13448E-03 -0.62236E-06 117 0.625E-03 0.179E-03
DAV: 24 -0.203357612141E+03 -0.64671E-04 -0.41434E-06 99 0.453E-03 0.114E-03
DAV: 25 -0.203357631939E+03 -0.19798E-04 -0.16886E-06 117 0.322E-03 0.491E-04
DAV: 26 -0.203357640472E+03 -0.85330E-05 -0.79105E-07 117 0.235E-03
1 F= -.20335764E+03 E0= -.20336189E+03 d E =-.203358E+03
BRION: g(F)= 0.237E+01 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203371396881E+03 -0.13765E-01 -0.26788E+02 144 0.531E+01 0.590E+00
DAV: 2 -0.204071106322E+03 -0.69971E+00 -0.94162E+00 180 0.910E+00 0.359E+00
DAV: 3 -0.203961874855E+03 0.10923E+00 -0.10698E+00 198 0.300E+00 0.221E+00
DAV: 4 -0.203924880392E+03 0.36994E-01 -0.15805E-01 171 0.142E+00 0.146E+00
DAV: 5 -0.203943240014E+03 -0.18360E-01 -0.49669E-01 198 0.136E+00 0.137E+00
DAV: 6 -0.203912561974E+03 0.30678E-01 -0.10640E-01 189 0.871E-01 0.985E-01
DAV: 7 -0.203909037982E+03 0.35240E-02 -0.11342E-01 198 0.560E-01 0.697E-01
DAV: 8 -0.203909484414E+03 -0.44643E-03 -0.78547E-02 171 0.429E-01 0.510E-01
DAV: 9 -0.203906339176E+03 0.31452E-02 -0.93613E-03 171 0.319E-01 0.126E-01
DAV: 10 -0.203907184020E+03 -0.84484E-03 -0.49451E-03 171 0.170E-01 0.194E-01
DAV: 11 -0.203907460046E+03 -0.27603E-03 -0.54094E-03 180 0.156E-01 0.984E-02
DAV: 12 -0.203908216831E+03 -0.75678E-03 -0.17501E-03 162 0.995E-02 0.123E-01
DAV: 13 -0.203908746451E+03 -0.52962E-03 -0.14231E-03 189 0.717E-02 0.387E-02
DAV: 14 -0.203909318675E+03 -0.57222E-03 -0.17005E-04 180 0.361E-02 0.167E-02
DAV: 15 -0.203909880522E+03 -0.56185E-03 -0.19694E-04 144 0.275E-02 0.476E-02
DAV: 16 -0.203910265700E+03 -0.38518E-03 -0.24076E-04 171 0.318E-02 0.124E-02
DAV: 17 -0.203910351600E+03 -0.85900E-04 -0.23690E-05 144 0.145E-02 0.458E-03
DAV: 18 -0.203910510825E+03 -0.15923E-03 -0.10829E-05 117 0.901E-03 0.749E-03
DAV: 19 -0.203910607562E+03 -0.96737E-04 -0.70467E-06 126 0.658E-03 0.455E-03
DAV: 20 -0.203910640392E+03 -0.32830E-04 -0.24853E-06 144 0.464E-03 0.142E-03
DAV: 21 -0.203910670179E+03 -0.29787E-04 -0.21125E-06 99 0.352E-03 0.162E-03
DAV: 22 -0.203910678027E+03 -0.78476E-05 -0.81802E-07 135 0.274E-03
2 F= -.20391068E+03 E0= -.20392487E+03 d E =-.553038E+00
BRION: g(F)= 0.871E+01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.27
eig: 0.268
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205176780034E+03 -0.12661E+01 -0.53124E+01 144 0.233E+01 0.217E+00
DAV: 2 -0.205261694660E+03 -0.84915E-01 -0.13308E+00 180 0.334E+00 0.159E+00
DAV: 3 -0.205253309816E+03 0.83848E-02 -0.19709E-01 180 0.988E-01 0.139E+00
DAV: 4 -0.205242491624E+03 0.10818E-01 -0.19202E-01 171 0.752E-01 0.104E+00
DAV: 5 -0.205236521698E+03 0.59699E-02 -0.43708E-02 153 0.519E-01 0.444E-01
DAV: 6 -0.205236758762E+03 -0.23706E-03 -0.39643E-02 189 0.384E-01 0.347E-01
DAV: 7 -0.205236002392E+03 0.75637E-03 -0.10472E-02 180 0.197E-01 0.118E-01
DAV: 8 -0.205236139213E+03 -0.13682E-03 -0.95515E-04 171 0.859E-02 0.470E-02
DAV: 9 -0.205236269075E+03 -0.12986E-03 -0.14423E-04 162 0.419E-02 0.174E-02
DAV: 10 -0.205236375633E+03 -0.10656E-03 -0.36948E-05 162 0.227E-02 0.838E-03
DAV: 11 -0.205236500685E+03 -0.12505E-03 -0.15542E-05 126 0.161E-02 0.442E-03
DAV: 12 -0.205236606462E+03 -0.10578E-03 -0.10822E-05 135 0.115E-02 0.551E-03
DAV: 13 -0.205236694249E+03 -0.87786E-04 -0.10029E-05 117 0.956E-03 0.387E-03
DAV: 14 -0.205236747867E+03 -0.53618E-04 -0.72389E-06 135 0.698E-03 0.268E-03
DAV: 15 -0.205236781606E+03 -0.33739E-04 -0.33383E-06 117 0.503E-03 0.100E-03
DAV: 16 -0.205236798224E+03 -0.16618E-04 -0.14138E-06 126 0.354E-03 0.102E-03
DAV: 17 -0.205236810439E+03 -0.12215E-04 -0.84964E-07 117 0.256E-03 0.329E-04
DAV: 18 -0.205236817185E+03 -0.67466E-05 -0.45677E-07 126 0.184E-03
3 F= -.20523682E+03 E0= -.20525214E+03 d E =-.132614E+01
BRION: g(F)= 0.216E+01 g(S)= 0.000E+00 retain N= 2 mean eig= 6.97
eig: 0.271 13.664
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205168484824E+03 0.68326E-01 -0.19755E-01 162 0.141E+00 0.102E-01
DAV: 2 -0.205169000386E+03 -0.51556E-03 -0.69701E-03 180 0.222E-01 0.135E-01
DAV: 3 -0.205168806049E+03 0.19434E-03 -0.22501E-03 180 0.864E-02 0.759E-02
DAV: 4 -0.205168812691E+03 -0.66426E-05 -0.31981E-04 171 0.428E-02 0.327E-02
DAV: 5 -0.205168839385E+03 -0.26693E-04 -0.13711E-04 162 0.346E-02 0.350E-02
DAV: 6 -0.205168827311E+03 0.12074E-04 -0.11568E-04 153 0.242E-02 0.129E-02
DAV: 7 -0.205168831042E+03 -0.37311E-05 -0.10626E-05 126 0.971E-03
4 F= -.20516883E+03 E0= -.20518410E+03 d E =0.679861E-01
BRION: g(F)= 0.221E+01 g(S)= 0.000E+00 retain N= 3 mean eig=10.61
eig: 31.273 0.278 0.278
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203555536810E+03 0.16133E+01 -0.12913E+02 144 0.357E+01 0.417E+00
DAV: 2 -0.203999606915E+03 -0.44407E+00 -0.75042E+00 153 0.622E+00 0.394E+00
DAV: 3 -0.203732450827E+03 0.26716E+00 -0.77274E-01 171 0.223E+00 0.123E+00
DAV: 4 -0.203737442855E+03 -0.49920E-02 -0.11420E-01 171 0.104E+00 0.853E-01
DAV: 5 -0.203741774681E+03 -0.43318E-02 -0.78517E-02 216 0.644E-01 0.756E-01
DAV: 6 -0.203747059045E+03 -0.52844E-02 -0.14137E-01 207 0.550E-01 0.984E-01
DAV: 7 -0.203737797279E+03 0.92618E-02 -0.78311E-02 207 0.436E-01 0.251E-01
DAV: 8 -0.203739707695E+03 -0.19104E-02 -0.55096E-03 162 0.228E-01 0.124E-01
DAV: 9 -0.203740238387E+03 -0.53069E-03 -0.11340E-03 171 0.114E-01 0.694E-02
DAV: 10 -0.203740880303E+03 -0.64192E-03 -0.65587E-04 162 0.801E-02 0.430E-02
DAV: 11 -0.203741287651E+03 -0.40735E-03 -0.24589E-04 180 0.429E-02 0.264E-02
DAV: 12 -0.203741820989E+03 -0.53334E-03 -0.12404E-04 162 0.323E-02 0.108E-02
DAV: 13 -0.203742317673E+03 -0.49668E-03 -0.10155E-04 153 0.257E-02 0.957E-03
DAV: 14 -0.203742679944E+03 -0.36227E-03 -0.75351E-05 144 0.211E-02 0.827E-03
DAV: 15 -0.203742805220E+03 -0.12528E-03 -0.19345E-05 144 0.108E-02 0.505E-03
DAV: 16 -0.203742876109E+03 -0.70888E-04 -0.72016E-06 135 0.701E-03 0.273E-03
DAV: 17 -0.203742923658E+03 -0.47549E-04 -0.35805E-06 135 0.438E-03 0.159E-03
DAV: 18 -0.203742945140E+03 -0.21482E-04 -0.13106E-06 126 0.280E-03 0.101E-03
DAV: 19 -0.203742965107E+03 -0.19967E-04 -0.17332E-06 117 0.264E-03 0.739E-04
DAV: 20 -0.203742968624E+03 -0.35169E-05 -0.43533E-07 135 0.184E-03
5 F= -.20374297E+03 E0= -.20375620E+03 d E =0.142586E+01
BRION: g(F)= 0.131E+01 g(S)= 0.000E+00 retain N= 4 mean eig=12.20
eig: 46.335 1.872 0.293 0.293
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203109208296E+03 0.63376E+00 -0.52303E+01 144 0.212E+01 0.343E+00
DAV: 2 -0.203540025224E+03 -0.43082E+00 -0.54862E+00 171 0.363E+00 0.559E+00
DAV: 3 -0.203088905489E+03 0.45112E+00 -0.89691E-01 180 0.178E+00 0.120E+00
DAV: 4 -0.203099048302E+03 -0.10143E-01 -0.69266E-02 189 0.762E-01 0.831E-01
DAV: 5 -0.203100418682E+03 -0.13704E-02 -0.94675E-02 189 0.619E-01 0.933E-01
DAV: 6 -0.203095392453E+03 0.50262E-02 -0.47683E-02 189 0.451E-01 0.403E-01
DAV: 7 -0.203098259772E+03 -0.28673E-02 -0.18473E-02 162 0.296E-01 0.350E-01
DAV: 8 -0.203097487178E+03 0.77259E-03 -0.68271E-03 180 0.191E-01 0.188E-01
DAV: 9 -0.203097737675E+03 -0.25050E-03 -0.34443E-03 171 0.137E-01 0.934E-02
DAV: 10 -0.203097933874E+03 -0.19620E-03 -0.72782E-04 162 0.719E-02 0.362E-02
DAV: 11 -0.203098152223E+03 -0.21835E-03 -0.11335E-04 180 0.302E-02 0.195E-02
DAV: 12 -0.203098454804E+03 -0.30258E-03 -0.90941E-05 135 0.219E-02 0.161E-02
DAV: 13 -0.203098661762E+03 -0.20696E-03 -0.51675E-05 144 0.156E-02 0.681E-03
DAV: 14 -0.203098868312E+03 -0.20655E-03 -0.23150E-05 135 0.105E-02 0.509E-03
DAV: 15 -0.203099079380E+03 -0.21107E-03 -0.33759E-05 135 0.970E-03 0.309E-03
DAV: 16 -0.203099148373E+03 -0.68993E-04 -0.71938E-06 144 0.545E-03 0.245E-03
DAV: 17 -0.203099198951E+03 -0.50578E-04 -0.45484E-06 135 0.431E-03 0.895E-04
DAV: 18 -0.203099218010E+03 -0.19059E-04 -0.12011E-06 135 0.268E-03 0.108E-03
DAV: 19 -0.203099227437E+03 -0.94269E-05 -0.66106E-07 126 0.172E-03
6 F= -.20309923E+03 E0= -.20312455E+03 d E =0.643741E+00
BRION: g(F)= 0.984E+00 g(S)= 0.000E+00 retain N= 5 mean eig=23.10
eig: 112.876 1.472 0.600 0.273 0.273
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203001103112E+03 0.98115E-01 -0.72195E+01 144 0.243E+01 0.703E+00
DAV: 2 -0.204364042896E+03 -0.13629E+01 -0.31771E+01 180 0.967E+00 0.950E+00
DAV: 3 -0.203029561667E+03 0.13345E+01 -0.17586E+01 189 0.573E+00 0.343E+00
DAV: 4 -0.202983228983E+03 0.46333E-01 -0.13050E+00 180 0.256E+00 0.298E+00
DAV: 5 -0.202936411729E+03 0.46817E-01 -0.68218E-01 189 0.106E+00 0.219E+00
DAV: 6 -0.202899384911E+03 0.37027E-01 -0.17494E-01 180 0.756E-01 0.124E+00
DAV: 7 -0.202881399231E+03 0.17986E-01 -0.56721E-02 207 0.914E-01 0.683E-01
DAV: 8 -0.202877178125E+03 0.42211E-02 -0.23947E-02 180 0.532E-01 0.445E-01
DAV: 9 -0.202871836724E+03 0.53414E-02 -0.84791E-03 180 0.332E-01 0.403E-01
DAV: 10 -0.202869848456E+03 0.19883E-02 -0.23776E-03 189 0.173E-01 0.445E-01
DAV: 11 -0.202873545590E+03 -0.36971E-02 -0.17500E-03 189 0.144E-01 0.376E-01
DAV: 12 -0.202884625615E+03 -0.11080E-01 -0.63278E-03 216 0.512E-01 0.425E-01
DAV: 13 -0.202886071416E+03 -0.14458E-02 -0.33619E-03 189 0.182E-01 0.435E-01
DAV: 14 -0.202886343672E+03 -0.27226E-03 -0.83068E-05 207 0.320E-02 0.436E-01
DAV: 15 -0.202886813253E+03 -0.46958E-03 -0.18509E-05 162 0.198E-02 0.444E-01
DAV: 16 -0.202867849764E+03 0.18963E-01 -0.37313E-02 189 0.847E-01 0.613E-01
DAV: 17 -0.202868288313E+03 -0.43855E-03 -0.91540E-03 189 0.316E-01 0.600E-01
DAV: 18 -0.202868195854E+03 0.92459E-04 -0.25934E-04 216 0.541E-02 0.594E-01
DAV: 19 -0.202867958891E+03 0.23696E-03 -0.15995E-05 162 0.152E-02 0.602E-01
DAV: 20 -0.202863088412E+03 0.48705E-02 -0.16561E-03 180 0.151E-01 0.587E-01
DAV: 21 -0.202867436616E+03 -0.43482E-02 -0.39582E-03 171 0.236E-01 0.534E-01
DAV: 22 -0.202870369511E+03 -0.29329E-02 -0.46789E-03 171 0.238E-01 0.529E-01
DAV: 23 -0.202869924862E+03 0.44465E-03 -0.50072E-04 171 0.920E-02 0.553E-01
DAV: 24 -0.202875503670E+03 -0.55788E-02 -0.32452E-03 180 0.208E-01 0.479E-01
DAV: 25 -0.202889595642E+03 -0.14092E-01 -0.22095E-02 162 0.549E-01 0.765E-01
DAV: 26 -0.202888690195E+03 0.90545E-03 -0.33219E-03 171 0.227E-01 0.773E-01
DAV: 27 -0.202888177885E+03 0.51231E-03 -0.14703E-04 234 0.436E-02 0.771E-01
DAV: 28 -0.202888948028E+03 -0.77014E-03 -0.44330E-05 162 0.261E-02 0.786E-01
DAV: 29 -0.202889503559E+03 -0.55553E-03 -0.62824E-05 171 0.259E-02 0.807E-01
DAV: 30 -0.202890134157E+03 -0.63060E-03 -0.10871E-04 180 0.340E-02 0.847E-01
DAV: 31 -0.202890640903E+03 -0.50675E-03 -0.61256E-05 180 0.260E-02 0.873E-01
DAV: 32 -0.202890626602E+03 0.14301E-04 -0.23399E-06 126 0.612E-03 0.873E-01
DAV: 33 -0.202892001067E+03 -0.13745E-02 -0.13908E-04 171 0.496E-02 0.876E-01
DAV: 34 -0.202892473964E+03 -0.47290E-03 -0.15321E-03 162 0.154E-01 0.104E+00
DAV: 35 -0.202892835989E+03 -0.36203E-03 -0.36076E-04 198 0.631E-02 0.108E+00
DAV: 36 -0.202891518480E+03 0.13175E-02 -0.10557E-04 180 0.411E-02 0.107E+00
DAV: 37 -0.202894309153E+03 -0.27907E-02 -0.11313E-03 180 0.121E-01 0.123E+00
DAV: 38 -0.202893455503E+03 0.85365E-03 -0.10570E-03 189 0.130E-01 0.135E+00
DAV: 39 -0.202894417703E+03 -0.96220E-03 -0.65960E-04 207 0.939E-02 0.145E+00
DAV: 40 -0.202895605753E+03 -0.11881E-02 -0.12101E-04 180 0.845E-02 0.142E+00
DAV: 41 -0.202893997517E+03 0.16082E-02 -0.11491E-03 198 0.168E-01 0.138E+00
DAV: 42 -0.202893487951E+03 0.50957E-03 -0.24156E-03 180 0.193E-01 0.126E+00
DAV: 43 -0.202896617161E+03 -0.31292E-02 -0.17468E-03 198 0.166E-01 0.121E+00
DAV: 44 -0.202898959123E+03 -0.23420E-02 -0.85573E-04 180 0.112E-01 0.122E+00
DAV: 45 -0.202898178896E+03 0.78023E-03 -0.15802E-04 153 0.511E-02 0.123E+00
DAV: 46 -0.202897460088E+03 0.71881E-03 -0.18073E-04 153 0.479E-02 0.121E+00
DAV: 47 -0.202901702227E+03 -0.42421E-02 -0.82000E-04 171 0.108E-01 0.127E+00
DAV: 48 -0.202901939494E+03 -0.23727E-03 -0.26924E-04 198 0.632E-02 0.127E+00
DAV: 49 -0.202900111567E+03 0.18279E-02 -0.19773E-04 162 0.590E-02 0.125E+00
DAV: 50 -0.202898365163E+03 0.17464E-02 -0.38839E-04 180 0.696E-02 0.120E+00
DAV: 51 -0.202896296836E+03 0.20683E-02 -0.25813E-04 198 0.708E-02 0.119E+00
DAV: 52 -0.202900648423E+03 -0.43516E-02 -0.65232E-04 171 0.100E-01 0.127E+00
DAV: 53 -0.202901025087E+03 -0.37666E-03 -0.17084E-04 180 0.464E-02 0.128E+00
DAV: 54 -0.202901037497E+03 -0.12410E-04 -0.43543E-06 126 0.849E-03 0.128E+00
DAV: 55 -0.202900613261E+03 0.42424E-03 -0.78211E-06 117 0.118E-02 0.127E+00
DAV: 56 -0.202899877132E+03 0.73613E-03 -0.38679E-05 162 0.217E-02 0.126E+00
DAV: 57 -0.202864385831E+03 0.35491E-01 -0.56665E-02 162 0.979E-01 0.864E-01
DAV: 58 -0.202864071403E+03 0.31443E-03 -0.15713E-02 189 0.439E-01 0.782E-01
DAV: 59 -0.202860348171E+03 0.37232E-02 -0.17826E-03 216 0.130E-01 0.685E-01
DAV: 60 -0.202856623329E+03 0.37248E-02 -0.26882E-03 171 0.208E-01
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
7 F= -.20285662E+03 E0= -.20287680E+03 d E =0.242604E+00
BRION: g(F)= 0.671E+00 g(S)= 0.000E+00 retain N= 6 mean eig=20.81
eig: 117.166 3.436 3.436 0.279 0.259 0.259
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.202894280817E+03 -0.33933E-01 -0.44750E+01 144 0.204E+01 0.355E+00
DAV: 2 -0.203457447459E+03 -0.56317E+00 -0.12998E+01 189 0.575E+00 0.585E+00
DAV: 3 -0.203418559616E+03 0.38888E-01 -0.90832E+00 171 0.272E+00 0.623E+00
DAV: 4 -0.202990884835E+03 0.42767E+00 -0.16718E+00 180 0.212E+00 0.173E+00
DAV: 5 -0.202975597354E+03 0.15287E-01 -0.16748E-01 171 0.131E+00 0.111E+00
DAV: 6 -0.202941853604E+03 0.33744E-01 -0.79788E-02 207 0.100E+00 0.839E-01
DAV: 7 -0.202929195423E+03 0.12658E-01 -0.20006E-02 189 0.486E-01 0.917E-01
DAV: 8 -0.202925791127E+03 0.34043E-02 -0.18840E-03 189 0.150E-01 0.896E-01
DAV: 9 -0.202921272057E+03 0.45191E-02 -0.97676E-04 252 0.132E-01 0.862E-01
DAV: 10 -0.202921260309E+03 0.11748E-04 -0.17411E-01 216 0.606E-01 0.129E+00
DAV: 11 -0.202917665183E+03 0.35951E-02 -0.16468E-02 180 0.303E-01 0.908E-01
DAV: 12 -0.202918013773E+03 -0.34859E-03 -0.43900E-03 171 0.201E-01 0.909E-01
DAV: 13 -0.202913115493E+03 0.48983E-02 -0.61322E-02 171 0.230E-01 0.223E-01
DAV: 14 -0.202915280252E+03 -0.21648E-02 -0.22231E-03 144 0.126E-01 0.117E-01
DAV: 15 -0.202915581837E+03 -0.30158E-03 -0.12692E-03 171 0.719E-02 0.171E-01
DAV: 16 -0.202915389059E+03 0.19278E-03 -0.81956E-04 180 0.550E-02 0.395E-02
DAV: 17 -0.202915792123E+03 -0.40306E-03 -0.22958E-04 162 0.338E-02 0.144E-01
DAV: 18 -0.202915666481E+03 0.12564E-03 -0.52538E-04 162 0.458E-02 0.416E-02
DAV: 19 -0.202915989183E+03 -0.32270E-03 -0.15085E-04 144 0.248E-02 0.111E-01
DAV: 20 -0.202915911500E+03 0.77683E-04 -0.12439E-04 135 0.207E-02 0.321E-02
DAV: 21 -0.202916036307E+03 -0.12481E-03 -0.20404E-05 126 0.852E-03 0.448E-02
DAV: 22 -0.202916061151E+03 -0.24844E-04 -0.42358E-05 126 0.113E-02 0.538E-03
DAV: 23 -0.202916095401E+03 -0.34250E-04 -0.84292E-06 126 0.771E-03 0.134E-02
DAV: 24 -0.202916110380E+03 -0.14979E-04 -0.24141E-06 126 0.379E-03 0.143E-02
DAV: 25 -0.202916115086E+03 -0.47063E-05 -0.31822E-06 135 0.379E-03
8 F= -.20291612E+03 E0= -.20292664E+03 d E =-.594918E-01
BRION: g(F)= 0.577E+00 g(S)= 0.000E+00 retain N= 7 mean eig=18.95
eig: 117.455 10.754 3.653 0.217 0.154 0.154 0.295
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.202922094402E+03 -0.59840E-02 -0.10108E+02 144 0.316E+01 0.358E+00
DAV: 2 -0.203881765064E+03 -0.95967E+00 -0.12708E+01 162 0.696E+00 0.681E+00
DAV: 3 -0.203566162540E+03 0.31560E+00 -0.85047E+00 162 0.275E+00 0.611E+00
DAV: 4 -0.203220779829E+03 0.34538E+00 -0.19792E+00 171 0.211E+00 0.214E+00
DAV: 5 -0.203182814830E+03 0.37965E-01 -0.27669E-01 162 0.128E+00 0.131E+00
DAV: 6 -0.203148158876E+03 0.34656E-01 -0.15407E-01 198 0.830E-01 0.123E+00
DAV: 7 -0.203137481305E+03 0.10678E-01 -0.91150E-02 189 0.643E-01 0.918E-01
DAV: 8 -0.203137856857E+03 -0.37555E-03 -0.56835E-02 171 0.411E-01 0.567E-01
DAV: 9 -0.203137532439E+03 0.32442E-03 -0.28944E-02 171 0.341E-01 0.499E-01
DAV: 10 -0.203137501801E+03 0.30638E-04 -0.30401E-02 180 0.297E-01 0.482E-01
DAV: 11 -0.203137265289E+03 0.23651E-03 -0.15422E-02 180 0.198E-01 0.412E-01
DAV: 12 -0.203136589687E+03 0.67560E-03 -0.70629E-03 171 0.136E-01 0.125E-01
DAV: 13 -0.203137184926E+03 -0.59524E-03 -0.15633E-03 180 0.856E-02 0.983E-02
DAV: 14 -0.203137171257E+03 0.13669E-04 -0.24692E-04 189 0.359E-02 0.356E-02
DAV: 15 -0.203137313332E+03 -0.14208E-03 -0.82959E-05 126 0.181E-02 0.339E-02
DAV: 16 -0.203137417131E+03 -0.10380E-03 -0.10705E-04 135 0.140E-02 0.197E-02
DAV: 17 -0.203137518405E+03 -0.10127E-03 -0.82136E-05 126 0.105E-02 0.294E-02
DAV: 18 -0.203137608533E+03 -0.90128E-04 -0.57638E-05 135 0.910E-03 0.119E-02
DAV: 19 -0.203137649708E+03 -0.41175E-04 -0.49207E-06 135 0.513E-03 0.124E-02
DAV: 20 -0.203137694649E+03 -0.44940E-04 -0.15139E-05 126 0.620E-03 0.120E-02
DAV: 21 -0.203137709101E+03 -0.14452E-04 -0.24544E-06 135 0.416E-03 0.695E-03
DAV: 22 -0.203137717038E+03 -0.79371E-05 -0.16020E-06 126 0.238E-03
9 F= -.20313772E+03 E0= -.20313829E+03 d E =-.221602E+00
BRION: g(F)= 0.501E+00 g(S)= 0.000E+00 retain N= 8 mean eig=18.42
eig: 126.828 11.124 4.053 4.053 0.430 0.290 0.290 0.258
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203073537645E+03 0.64171E-01 -0.14397E+02 144 0.382E+01 0.416E+00
DAV: 2 -0.203985549587E+03 -0.91201E+00 -0.16170E+01 180 0.885E+00 0.457E+00
DAV: 3 -0.204075655253E+03 -0.90106E-01 -0.69804E+00 207 0.371E+00 0.699E+00
DAV: 4 -0.203551270224E+03 0.52439E+00 -0.13460E+00 171 0.139E+00 0.207E+00
DAV: 5 -0.203441549982E+03 0.10972E+00 -0.33086E-01 198 0.143E+00 0.210E+00
DAV: 6 -0.203445711102E+03 -0.41611E-02 -0.70435E-01 189 0.121E+00 0.316E+00
DAV: 7 -0.203407478482E+03 0.38233E-01 -0.14489E-01 171 0.647E-01 0.157E+00
DAV: 8 -0.203406845315E+03 0.63317E-03 -0.11187E-01 180 0.459E-01 0.773E-01
DAV: 9 -0.203414665591E+03 -0.78203E-02 -0.73678E-02 171 0.383E-01 0.123E+00
DAV: 10 -0.203408645862E+03 0.60197E-02 -0.68798E-02 189 0.354E-01 0.569E-01
DAV: 11 -0.203409482488E+03 -0.83663E-03 -0.17229E-02 162 0.230E-01 0.339E-01
DAV: 12 -0.203409822628E+03 -0.34014E-03 -0.73414E-03 180 0.104E-01 0.303E-01
DAV: 13 -0.203410469173E+03 -0.64654E-03 -0.98283E-03 207 0.111E-01 0.331E-01
DAV: 14 -0.203409973325E+03 0.49585E-03 -0.20358E-03 162 0.837E-02 0.185E-01
DAV: 15 -0.203410131917E+03 -0.15859E-03 -0.18885E-03 180 0.597E-02 0.111E-01
DAV: 16 -0.203410359963E+03 -0.22805E-03 -0.48722E-04 171 0.412E-02 0.334E-02
DAV: 17 -0.203410495570E+03 -0.13561E-03 -0.59649E-05 135 0.165E-02 0.189E-02
DAV: 18 -0.203410650388E+03 -0.15482E-03 -0.24320E-05 126 0.130E-02 0.286E-02
DAV: 19 -0.203410753892E+03 -0.10350E-03 -0.96996E-05 126 0.143E-02 0.234E-02
DAV: 20 -0.203410825871E+03 -0.71979E-04 -0.13509E-05 126 0.903E-03 0.248E-02
DAV: 21 -0.203410855028E+03 -0.29157E-04 -0.44271E-05 126 0.838E-03 0.158E-02
DAV: 22 -0.203410871029E+03 -0.16001E-04 -0.80553E-06 126 0.598E-03 0.348E-03
DAV: 23 -0.203410881999E+03 -0.10970E-04 -0.19689E-06 126 0.306E-03 0.379E-03
DAV: 24 -0.203410886391E+03 -0.43922E-05 -0.70042E-07 126 0.212E-03
10 F= -.20341089E+03 E0= -.20339831E+03 d E =-.273169E+00
BRION: g(F)= 0.287E+00 g(S)= 0.000E+00 retain N= 9 mean eig=17.25
eig: 131.625 14.746 2.540 2.384 2.384 0.338 0.338 0.429 0.429
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203475764544E+03 -0.64883E-01 -0.21838E+01 144 0.160E+01 0.179E+00
DAV: 2 -0.203942403101E+03 -0.46664E+00 -0.40906E+00 189 0.334E+00 0.642E+00
DAV: 3 -0.203576764340E+03 0.36564E+00 -0.22802E+00 171 0.154E+00 0.339E+00
DAV: 4 -0.203517346131E+03 0.59418E-01 -0.58627E-01 162 0.792E-01 0.153E+00
DAV: 5 -0.203507399850E+03 0.99463E-02 -0.13056E-01 189 0.598E-01 0.916E-01
DAV: 6 -0.203521848320E+03 -0.14448E-01 -0.22040E-01 198 0.609E-01 0.194E+00
DAV: 7 -0.203507190018E+03 0.14658E-01 -0.10529E-01 162 0.427E-01 0.109E+00
DAV: 8 -0.203511742702E+03 -0.45527E-02 -0.12927E-01 171 0.443E-01 0.109E+00
DAV: 9 -0.203505984893E+03 0.57578E-02 -0.18999E-02 153 0.284E-01 0.155E-01
DAV: 10 -0.203507814877E+03 -0.18300E-02 -0.35678E-03 180 0.126E-01 0.192E-01
DAV: 11 -0.203507845101E+03 -0.30225E-04 -0.10482E-03 171 0.713E-02 0.309E-02
DAV: 12 -0.203507955939E+03 -0.11084E-03 -0.93790E-05 162 0.220E-02 0.325E-02
DAV: 13 -0.203507988661E+03 -0.32721E-04 -0.12337E-04 117 0.124E-02 0.412E-02
DAV: 14 -0.203508012247E+03 -0.23587E-04 -0.62087E-05 126 0.967E-03 0.104E-02
DAV: 15 -0.203508039986E+03 -0.27739E-04 -0.87975E-06 108 0.527E-03 0.586E-03
DAV: 16 -0.203508072864E+03 -0.32878E-04 -0.88457E-06 126 0.450E-03 0.904E-03
DAV: 17 -0.203508094466E+03 -0.21601E-04 -0.63894E-06 126 0.374E-03 0.295E-03
DAV: 18 -0.203508105091E+03 -0.10625E-04 -0.20176E-06 126 0.273E-03 0.425E-03
DAV: 19 -0.203508113671E+03 -0.85798E-05 -0.13580E-06 99 0.219E-03
11 F= -.20350811E+03 E0= -.20349135E+03 d E =-.972273E-01
BRION: g(F)= 0.326E+00 g(S)= 0.000E+00 retain N= 10 mean eig=15.74
eig: 132.143 14.941 2.794 2.794 2.779 0.562 0.332 0.332 0.348 0.348
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203558343019E+03 -0.50238E-01 -0.14101E+01 144 0.122E+01 0.100E+00
DAV: 2 -0.203711361857E+03 -0.15302E+00 -0.12646E+00 180 0.231E+00 0.475E+00
DAV: 3 -0.203593671433E+03 0.11769E+00 -0.12157E+00 153 0.888E-01 0.248E+00
DAV: 4 -0.203586852025E+03 0.68194E-02 -0.23530E-01 153 0.480E-01 0.998E-01
DAV: 5 -0.203586632134E+03 0.21989E-03 -0.89801E-02 180 0.407E-01 0.577E-01
DAV: 6 -0.203585694928E+03 0.93721E-03 -0.22684E-02 162 0.298E-01 0.292E-01
DAV: 7 -0.203587586971E+03 -0.18920E-02 -0.28342E-02 189 0.272E-01 0.486E-01
DAV: 8 -0.203585541786E+03 0.20452E-02 -0.19068E-02 189 0.212E-01 0.138E-01
DAV: 9 -0.203586009028E+03 -0.46724E-03 -0.92766E-04 180 0.864E-02 0.521E-02
DAV: 10 -0.203586123126E+03 -0.11410E-03 -0.33901E-04 171 0.406E-02 0.388E-02
DAV: 11 -0.203586136687E+03 -0.13561E-04 -0.11972E-04 153 0.257E-02 0.214E-02
DAV: 12 -0.203586156736E+03 -0.20049E-04 -0.15819E-05 126 0.114E-02 0.555E-03
DAV: 13 -0.203586191983E+03 -0.35247E-04 -0.51032E-06 126 0.688E-03 0.305E-03
DAV: 14 -0.203586229008E+03 -0.37026E-04 -0.42384E-06 117 0.531E-03 0.227E-03
DAV: 15 -0.203586255914E+03 -0.26906E-04 -0.26311E-06 126 0.428E-03 0.347E-03
DAV: 16 -0.203586278733E+03 -0.22819E-04 -0.28276E-06 117 0.373E-03 0.227E-03
DAV: 17 -0.203586285056E+03 -0.63226E-05 -0.76328E-07 135 0.249E-03
12 F= -.20358629E+03 E0= -.20356658E+03 d E =-.781714E-01
BRION: g(F)= 0.113E+00 g(S)= 0.000E+00 retain N= 11 mean eig=15.97
eig: 132.109 20.418 13.715 3.003 3.003 1.614 0.290 0.366 0.366 0.385
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203636940604E+03 -0.50662E-01 -0.20288E+01 144 0.157E+01 0.127E+00
DAV: 2 -0.203880567033E+03 -0.24363E+00 -0.23143E+00 180 0.277E+00 0.602E+00
DAV: 3 -0.203675107886E+03 0.20546E+00 -0.16754E+00 180 0.115E+00 0.248E+00
DAV: 4 -0.203672931317E+03 0.21766E-02 -0.32577E-01 162 0.708E-01 0.123E+00
DAV: 5 -0.203675040947E+03 -0.21096E-02 -0.10816E-01 162 0.516E-01 0.849E-01
DAV: 6 -0.203670317658E+03 0.47233E-02 -0.16569E-02 171 0.352E-01 0.285E-01
DAV: 7 -0.203673586806E+03 -0.32691E-02 -0.26634E-02 207 0.300E-01 0.542E-01
DAV: 8 -0.203671307763E+03 0.22790E-02 -0.25982E-02 189 0.233E-01 0.215E-01
DAV: 9 -0.203671760652E+03 -0.45289E-03 -0.21605E-03 153 0.103E-01 0.715E-02
DAV: 10 -0.203671876330E+03 -0.11568E-03 -0.40281E-04 171 0.429E-02 0.490E-02
DAV: 11 -0.203671891946E+03 -0.15616E-04 -0.31505E-04 144 0.300E-02 0.413E-02
DAV: 12 -0.203671893325E+03 -0.13785E-05 -0.82220E-05 126 0.162E-02
13 F= -.20367189E+03 E0= -.20364821E+03 d E =-.856083E-01
BRION: g(F)= 0.147E+00 g(S)= 0.000E+00 retain N= 12 mean eig=16.17
eig: 134.216 35.038 13.611 3.055 3.055 2.603 0.331 0.590 0.484 0.484
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203665990211E+03 0.59017E-02 -0.64071E+01 144 0.257E+01 0.260E+00
DAV: 2 -0.204470410008E+03 -0.80442E+00 -0.64640E+00 189 0.509E+00 0.706E+00
DAV: 3 -0.203926326506E+03 0.54408E+00 -0.34731E+00 189 0.210E+00 0.483E+00
DAV: 4 -0.203798600736E+03 0.12773E+00 -0.13371E+00 153 0.100E+00 0.245E+00
DAV: 5 -0.203787961633E+03 0.10639E-01 -0.37596E-01 189 0.904E-01 0.113E+00
DAV: 6 -0.203788652723E+03 -0.69109E-03 -0.14718E-01 171 0.646E-01 0.127E+00
DAV: 7 -0.203783983529E+03 0.46692E-02 -0.11969E-01 162 0.474E-01 0.749E-01
DAV: 8 -0.203791505235E+03 -0.75217E-02 -0.10332E-01 162 0.459E-01 0.143E+00
DAV: 9 -0.203790954463E+03 0.55077E-03 -0.21356E-01 171 0.461E-01 0.154E+00
DAV: 10 -0.203781617011E+03 0.93375E-02 -0.45107E-02 162 0.251E-01 0.533E-01
DAV: 11 -0.203783710216E+03 -0.20932E-02 -0.14030E-02 180 0.120E-01 0.181E-01
DAV: 12 -0.203785023312E+03 -0.13131E-02 -0.12455E-03 162 0.627E-02 0.517E-02
DAV: 13 -0.203785110182E+03 -0.86870E-04 -0.33579E-04 135 0.212E-02 0.800E-02
DAV: 14 -0.203785165329E+03 -0.55147E-04 -0.20089E-04 117 0.177E-02 0.223E-02
DAV: 15 -0.203785227994E+03 -0.62666E-04 -0.18910E-05 117 0.114E-02 0.543E-03
DAV: 16 -0.203785305262E+03 -0.77268E-04 -0.10085E-05 117 0.766E-03 0.873E-03
DAV: 17 -0.203785348292E+03 -0.43029E-04 -0.97454E-06 126 0.500E-03 0.124E-02
DAV: 18 -0.203785384368E+03 -0.36076E-04 -0.78873E-06 117 0.419E-03 0.283E-03
DAV: 19 -0.203785404153E+03 -0.19785E-04 -0.33933E-06 126 0.344E-03 0.763E-03
DAV: 20 -0.203785409560E+03 -0.54077E-05 -0.11651E-06 126 0.245E-03
14 F= -.20378541E+03 E0= -.20375672E+03 d E =-.113516E+00
BRION: g(F)= 0.119E+00 g(S)= 0.000E+00 retain N= 13 mean eig=16.10
eig: 134.399 35.383 15.488 12.865 2.835 2.835 2.433 0.735 0.735 0.580
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203758343495E+03 0.27061E-01 -0.41554E+01 171 0.211E+01 0.131E+00
DAV: 2 -0.204051469142E+03 -0.29313E+00 -0.22226E+00 162 0.345E+00 0.658E+00
DAV: 3 -0.203801045043E+03 0.25042E+00 -0.11003E+00 180 0.115E+00 0.151E+00
DAV: 4 -0.203849529524E+03 -0.48484E-01 -0.47961E-01 171 0.647E-01 0.265E+00
DAV: 5 -0.203820121310E+03 0.29408E-01 -0.30683E-01 171 0.509E-01 0.768E-01
DAV: 6 -0.203826142474E+03 -0.60212E-02 -0.62996E-02 198 0.405E-01 0.710E-01
DAV: 7 -0.203824445443E+03 0.16970E-02 -0.67365E-02 171 0.366E-01 0.424E-01
DAV: 8 -0.203824179050E+03 0.26639E-03 -0.83674E-03 162 0.181E-01 0.111E-01
DAV: 9 -0.203824366843E+03 -0.18779E-03 -0.10474E-03 162 0.773E-02 0.626E-02
DAV: 10 -0.203824481211E+03 -0.11437E-03 -0.31770E-04 171 0.431E-02 0.413E-02
DAV: 11 -0.203824520028E+03 -0.38817E-04 -0.77579E-05 153 0.205E-02 0.139E-02
DAV: 12 -0.203824598318E+03 -0.78290E-04 -0.31156E-05 126 0.134E-02 0.128E-02
DAV: 13 -0.203824655993E+03 -0.57675E-04 -0.14771E-05 126 0.876E-03 0.543E-03
DAV: 14 -0.203824729220E+03 -0.73227E-04 -0.11322E-05 108 0.797E-03 0.398E-03
DAV: 15 -0.203824764857E+03 -0.35638E-04 -0.48725E-06 126 0.486E-03 0.407E-03
DAV: 16 -0.203824788376E+03 -0.23519E-04 -0.33937E-06 108 0.350E-03 0.351E-03
DAV: 17 -0.203824804278E+03 -0.15902E-04 -0.22658E-06 126 0.269E-03 0.236E-03
DAV: 18 -0.203824810698E+03 -0.64195E-05 -0.66688E-07 117 0.183E-03
15 F= -.20382481E+03 E0= -.20379552E+03 d E =-.394011E-01
BRION: g(F)= 0.238E+00 g(S)= 0.000E+00 retain N= 14 mean eig=15.65
eig: 135.215 30.179 26.958 8.419 6.314 6.314 2.506 0.654 0.654 0.706
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203879989191E+03 -0.55185E-01 -0.13616E+01 144 0.119E+01 0.947E-01
DAV: 2 -0.204054850046E+03 -0.17486E+00 -0.10533E+00 171 0.200E+00 0.579E+00
DAV: 3 -0.203889119521E+03 0.16573E+00 -0.10121E+00 153 0.796E-01 0.198E+00
DAV: 4 -0.203900612570E+03 -0.11493E-01 -0.13390E-01 144 0.411E-01 0.849E-01
DAV: 5 -0.203902115208E+03 -0.15026E-02 -0.27571E-02 144 0.317E-01 0.396E-01
DAV: 6 -0.203903259878E+03 -0.11447E-02 -0.39701E-02 189 0.273E-01 0.455E-01
DAV: 7 -0.203901940935E+03 0.13189E-02 -0.11447E-02 180 0.212E-01 0.792E-02
DAV: 8 -0.203902392363E+03 -0.45143E-03 -0.93033E-04 180 0.918E-02 0.372E-02
DAV: 9 -0.203902451254E+03 -0.58891E-04 -0.81243E-05 162 0.317E-02 0.212E-02
DAV: 10 -0.203902458195E+03 -0.69409E-05 -0.21639E-05 126 0.166E-02
16 F= -.20390246E+03 E0= -.20387173E+03 d E =-.776475E-01
BRION: g(F)= 0.135E+00 g(S)= 0.000E+00 retain N= 15 mean eig=16.71
eig: 137.531 40.165 40.165 9.204 9.204 6.321 3.030 1.253 0.553 0.755
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203936765939E+03 -0.34315E-01 -0.60612E+00 144 0.827E+00 0.591E-01
DAV: 2 -0.204002259295E+03 -0.65493E-01 -0.48204E-01 153 0.139E+00 0.390E+00
DAV: 3 -0.203937247305E+03 0.65012E-01 -0.38483E-01 162 0.478E-01 0.829E-01
DAV: 4 -0.203953658187E+03 -0.16411E-01 -0.63654E-02 153 0.257E-01 0.109E+00
DAV: 5 -0.203948288335E+03 0.53699E-02 -0.33766E-02 162 0.232E-01 0.270E-01
DAV: 6 -0.203950292682E+03 -0.20043E-02 -0.16150E-02 162 0.189E-01 0.308E-01
DAV: 7 -0.203949824712E+03 0.46797E-03 -0.77573E-03 189 0.159E-01 0.909E-02
DAV: 8 -0.203949971640E+03 -0.14693E-03 -0.98762E-04 171 0.925E-02 0.351E-02
DAV: 9 -0.203950014204E+03 -0.42564E-04 -0.11861E-04 162 0.385E-02 0.166E-02
DAV: 10 -0.203950030227E+03 -0.16023E-04 -0.13559E-05 108 0.155E-02 0.699E-03
DAV: 11 -0.203950048887E+03 -0.18661E-04 -0.72453E-06 108 0.118E-02 0.344E-03
DAV: 12 -0.203950067670E+03 -0.18783E-04 -0.25745E-06 117 0.728E-03 0.207E-03
DAV: 13 -0.203950097756E+03 -0.30085E-04 -0.32006E-06 108 0.619E-03 0.137E-03
DAV: 14 -0.203950111376E+03 -0.13620E-04 -0.12017E-06 135 0.382E-03 0.116E-03
DAV: 15 -0.203950128616E+03 -0.17240E-04 -0.15934E-06 108 0.333E-03 0.530E-04
DAV: 16 -0.203950132788E+03 -0.41715E-05 -0.39518E-07 135 0.236E-03
17 F= -.20395013E+03 E0= -.20391849E+03 d E =-.476746E-01
BRION: g(F)= 0.884E-01 g(S)= 0.000E+00 retain N= 15 mean eig=10.03
eig: 58.428 43.371 15.971 15.971 5.256 5.256 2.154 0.685 0.685 0.503
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203998799516E+03 -0.48671E-01 -0.20773E+01 144 0.167E+01 0.123E+00
DAV: 2 -0.204280687102E+03 -0.28189E+00 -0.17440E+00 171 0.252E+00 0.689E+00
DAV: 3 -0.204003974991E+03 0.27671E+00 -0.88934E-01 162 0.933E-01 0.106E+00
DAV: 4 -0.204057966246E+03 -0.53991E-01 -0.36588E-01 162 0.545E-01 0.253E+00
DAV: 5 -0.204029401916E+03 0.28564E-01 -0.30685E-01 153 0.449E-01 0.691E-01
DAV: 6 -0.204034378760E+03 -0.49768E-02 -0.55652E-02 171 0.382E-01 0.506E-01
DAV: 7 -0.204034033375E+03 0.34538E-03 -0.26929E-02 180 0.286E-01 0.273E-01
DAV: 8 -0.204033989373E+03 0.44002E-04 -0.33561E-03 162 0.165E-01 0.117E-01
DAV: 9 -0.204034058823E+03 -0.69449E-04 -0.85588E-04 180 0.666E-02 0.475E-02
DAV: 10 -0.204034101193E+03 -0.42370E-04 -0.12397E-04 162 0.274E-02 0.232E-02
DAV: 11 -0.204034111362E+03 -0.10169E-04 -0.48061E-05 117 0.131E-02 0.216E-02
DAV: 12 -0.204034123318E+03 -0.11956E-04 -0.44790E-05 108 0.816E-03 0.164E-02
DAV: 13 -0.204034136021E+03 -0.12703E-04 -0.20804E-05 108 0.570E-03 0.958E-03
DAV: 14 -0.204034149468E+03 -0.13447E-04 -0.56135E-06 99 0.411E-03 0.282E-03
DAV: 15 -0.204034163445E+03 -0.13978E-04 -0.19891E-06 108 0.323E-03 0.242E-03
DAV: 16 -0.204034170095E+03 -0.66494E-05 -0.63161E-07 135 0.225E-03
18 F= -.20403417E+03 E0= -.20400112E+03 d E =-.840373E-01
BRION: g(F)= 0.734E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.18
eig: 59.706 23.983 23.983 12.863 4.988 4.988 2.283 1.020 1.020 0.471
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204061220998E+03 -0.27058E-01 -0.86546E+00 144 0.107E+01 0.799E-01
DAV: 2 -0.204169919953E+03 -0.10870E+00 -0.62955E-01 162 0.171E+00 0.501E+00
DAV: 3 -0.204060442563E+03 0.10948E+00 -0.66297E-01 153 0.675E-01 0.142E+00
DAV: 4 -0.204080260355E+03 -0.19818E-01 -0.13486E-01 153 0.362E-01 0.126E+00
DAV: 5 -0.204076116864E+03 0.41435E-02 -0.78564E-02 162 0.338E-01 0.544E-01
DAV: 6 -0.204076010563E+03 0.10630E-03 -0.34727E-02 180 0.260E-01 0.263E-01
DAV: 7 -0.204076592332E+03 -0.58177E-03 -0.48274E-03 153 0.192E-01 0.169E-01
DAV: 8 -0.204076339549E+03 0.25278E-03 -0.21282E-03 171 0.131E-01 0.533E-02
DAV: 9 -0.204076440977E+03 -0.10143E-03 -0.25377E-04 162 0.527E-02 0.222E-02
DAV: 10 -0.204076443246E+03 -0.22689E-05 -0.24299E-05 126 0.206E-02
19 F= -.20407644E+03 E0= -.20404302E+03 d E =-.422732E-01
BRION: g(F)= 0.480E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 8.66
eig: 41.618 38.873 15.209 15.209 6.040 3.215 3.215 1.208 1.208 0.913
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204100222722E+03 -0.23782E-01 -0.80963E+00 144 0.105E+01 0.653E-01
DAV: 2 -0.204130347839E+03 -0.30125E-01 -0.28887E-01 171 0.147E+00 0.233E+00
DAV: 3 -0.204111734346E+03 0.18613E-01 -0.26463E-01 162 0.393E-01 0.104E+00
DAV: 4 -0.204121700384E+03 -0.99660E-02 -0.94504E-02 144 0.293E-01 0.138E+00
DAV: 5 -0.204111831778E+03 0.98686E-02 -0.56705E-02 153 0.265E-01 0.434E-01
DAV: 6 -0.204114731053E+03 -0.28993E-02 -0.23896E-02 162 0.238E-01 0.403E-01
DAV: 7 -0.204113917084E+03 0.81397E-03 -0.11345E-02 162 0.183E-01 0.930E-02
DAV: 8 -0.204114218888E+03 -0.30180E-03 -0.71512E-04 162 0.910E-02 0.444E-02
DAV: 9 -0.204114231515E+03 -0.12626E-04 -0.13855E-04 171 0.390E-02 0.205E-02
DAV: 10 -0.204114240094E+03 -0.85791E-05 -0.23590E-05 117 0.183E-02
20 F= -.20411424E+03 E0= -.20408021E+03 d E =-.377968E-01
BRION: g(F)= 0.587E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.33
eig: 55.509 41.794 13.160 6.185 6.185 5.459 2.768 2.768 1.273 1.273
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204128523507E+03 -0.14292E-01 -0.11783E+01 144 0.120E+01 0.850E-01
DAV: 2 -0.204246265546E+03 -0.11774E+00 -0.77212E-01 162 0.203E+00 0.499E+00
DAV: 3 -0.204142238578E+03 0.10403E+00 -0.66383E-01 162 0.664E-01 0.128E+00
DAV: 4 -0.204164282779E+03 -0.22044E-01 -0.15512E-01 153 0.410E-01 0.154E+00
DAV: 5 -0.204154682499E+03 0.96003E-02 -0.11694E-01 153 0.363E-01 0.651E-01
DAV: 6 -0.204154750402E+03 -0.67902E-04 -0.34009E-02 180 0.293E-01 0.258E-01
DAV: 7 -0.204155598029E+03 -0.84763E-03 -0.79647E-03 153 0.222E-01 0.163E-01
DAV: 8 -0.204155329301E+03 0.26873E-03 -0.15719E-03 171 0.139E-01 0.524E-02
DAV: 9 -0.204155425967E+03 -0.96665E-04 -0.29046E-04 171 0.559E-02 0.217E-02
DAV: 10 -0.204155440499E+03 -0.14533E-04 -0.23321E-05 126 0.209E-02 0.125E-02
DAV: 11 -0.204155450919E+03 -0.10420E-04 -0.11021E-05 126 0.147E-02 0.387E-03
DAV: 12 -0.204155463130E+03 -0.12211E-04 -0.36136E-06 117 0.836E-03 0.250E-03
DAV: 13 -0.204155481429E+03 -0.18299E-04 -0.23437E-06 99 0.585E-03 0.165E-03
DAV: 14 -0.204155490097E+03 -0.86682E-05 -0.93001E-07 135 0.370E-03
21 F= -.20415549E+03 E0= -.20412058E+03 d E =-.412500E-01
BRION: g(F)= 0.166E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.78
eig: 62.797 30.188 15.483 9.969 9.969 6.649 3.115 2.122 1.453 1.194
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204170286553E+03 -0.14805E-01 -0.56709E+00 144 0.859E+00 0.535E-01
DAV: 2 -0.204191534294E+03 -0.21248E-01 -0.21703E-01 162 0.124E+00 0.186E+00
DAV: 3 -0.204180342796E+03 0.11191E-01 -0.21483E-01 153 0.347E-01 0.107E+00
DAV: 4 -0.204182221059E+03 -0.18783E-02 -0.64835E-02 171 0.296E-01 0.736E-01
DAV: 5 -0.204181168417E+03 0.10526E-02 -0.15542E-02 144 0.226E-01 0.617E-01
DAV: 6 -0.204179476419E+03 0.16920E-02 -0.11202E-02 171 0.175E-01 0.205E-01
DAV: 7 -0.204180345203E+03 -0.86878E-03 -0.30066E-03 162 0.137E-01 0.627E-02
DAV: 8 -0.204180424523E+03 -0.79319E-04 -0.54074E-04 171 0.753E-02 0.549E-02
DAV: 9 -0.204180399946E+03 0.24577E-04 -0.13280E-04 162 0.368E-02 0.201E-02
DAV: 10 -0.204180410242E+03 -0.10296E-04 -0.32099E-05 162 0.194E-02 0.800E-03
DAV: 11 -0.204180414329E+03 -0.40870E-05 -0.52830E-06 117 0.927E-03
22 F= -.20418041E+03 E0= -.20414544E+03 d E =-.249242E-01
BRION: g(F)= 0.232E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.78
eig: 46.250 46.250 15.421 12.433 12.433 4.570 1.626 1.649 1.099 1.099
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204179148240E+03 0.12620E-02 -0.16263E+01 144 0.146E+01 0.904E-01
DAV: 2 -0.204247992605E+03 -0.68844E-01 -0.60149E-01 180 0.213E+00 0.339E+00
DAV: 3 -0.204207843491E+03 0.40149E-01 -0.55149E-01 171 0.565E-01 0.150E+00
DAV: 4 -0.204219099770E+03 -0.11256E-01 -0.14444E-01 153 0.435E-01 0.150E+00
DAV: 5 -0.204209780600E+03 0.93192E-02 -0.74518E-02 144 0.354E-01 0.724E-01
DAV: 6 -0.204210367488E+03 -0.58689E-03 -0.34767E-02 162 0.291E-01 0.468E-01
DAV: 7 -0.204210369184E+03 -0.16961E-05 -0.19176E-02 171 0.260E-01 0.217E-01
DAV: 8 -0.204210347659E+03 0.21525E-04 -0.24741E-03 189 0.156E-01 0.105E-01
DAV: 9 -0.204210383504E+03 -0.35844E-04 -0.40462E-04 171 0.673E-02 0.361E-02
DAV: 10 -0.204210412205E+03 -0.28701E-04 -0.98323E-05 171 0.322E-02 0.202E-02
DAV: 11 -0.204210427396E+03 -0.15191E-04 -0.20046E-05 144 0.174E-02 0.810E-03
DAV: 12 -0.204210441162E+03 -0.13766E-04 -0.48585E-06 126 0.785E-03 0.350E-03
DAV: 13 -0.204210460833E+03 -0.19671E-04 -0.27260E-06 117 0.546E-03 0.252E-03
DAV: 14 -0.204210475022E+03 -0.14189E-04 -0.13073E-06 135 0.371E-03 0.199E-03
DAV: 15 -0.204210493725E+03 -0.18703E-04 -0.16760E-06 117 0.329E-03 0.951E-04
DAV: 16 -0.204210499080E+03 -0.53552E-05 -0.42630E-07 135 0.224E-03
23 F= -.20421050E+03 E0= -.20417557E+03 d E =-.300848E-01
BRION: g(F)= 0.530E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 8.76
eig: 40.104 40.104 12.768 12.768 9.196 4.170 4.170 1.473 1.473 1.624
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204219936645E+03 -0.94429E-02 -0.95647E+00 144 0.112E+01 0.752E-01
DAV: 2 -0.204284219041E+03 -0.64282E-01 -0.41687E-01 171 0.168E+00 0.373E+00
DAV: 3 -0.204229304977E+03 0.54914E-01 -0.47523E-01 144 0.553E-01 0.135E+00
DAV: 4 -0.204245045041E+03 -0.15740E-01 -0.14910E-01 162 0.342E-01 0.145E+00
DAV: 5 -0.204235833540E+03 0.92115E-02 -0.95028E-02 162 0.322E-01 0.451E-01
DAV: 6 -0.204237148397E+03 -0.13149E-02 -0.26118E-02 162 0.252E-01 0.262E-01
DAV: 7 -0.204237325359E+03 -0.17696E-03 -0.45712E-03 162 0.170E-01 0.660E-02
DAV: 8 -0.204237439493E+03 -0.11413E-03 -0.72813E-04 144 0.913E-02 0.583E-02
DAV: 9 -0.204237402805E+03 0.36688E-04 -0.12159E-04 171 0.430E-02 0.218E-02
DAV: 10 -0.204237415152E+03 -0.12347E-04 -0.31064E-05 135 0.216E-02 0.101E-02
DAV: 11 -0.204237421296E+03 -0.61437E-05 -0.10534E-05 117 0.125E-02
24 F= -.20423742E+03 E0= -.20420215E+03 d E =-.269222E-01
BRION: g(F)= 0.377E-01 g(S)= 0.000E+00 retain N= 15 mean eig=10.10
eig: 48.449 48.449 16.489 16.489 4.928 4.928 3.018 1.341 1.402 1.402
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204240560998E+03 -0.31458E-02 -0.95452E+00 144 0.108E+01 0.767E-01
DAV: 2 -0.204330889254E+03 -0.90328E-01 -0.51665E-01 171 0.180E+00 0.445E+00
DAV: 3 -0.204250021656E+03 0.80868E-01 -0.56473E-01 162 0.608E-01 0.136E+00
DAV: 4 -0.204267619456E+03 -0.17598E-01 -0.12762E-01 153 0.324E-01 0.133E+00
DAV: 5 -0.204259854228E+03 0.77652E-02 -0.74643E-02 162 0.318E-01 0.381E-01
DAV: 6 -0.204261331579E+03 -0.14774E-02 -0.19633E-02 162 0.235E-01 0.250E-01
DAV: 7 -0.204261614293E+03 -0.28271E-03 -0.71706E-03 171 0.188E-01 0.148E-01
DAV: 8 -0.204261413916E+03 0.20038E-03 -0.15764E-03 162 0.117E-01 0.390E-02
DAV: 9 -0.204261496953E+03 -0.83037E-04 -0.15919E-04 162 0.463E-02 0.202E-02
DAV: 10 -0.204261503053E+03 -0.61005E-05 -0.17273E-05 135 0.176E-02
25 F= -.20426150E+03 E0= -.20422550E+03 d E =-.240818E-01
BRION: g(F)= 0.844E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.76
eig: 56.682 56.682 19.905 19.905 8.119 4.166 4.166 1.414 1.414 0.825
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204264043746E+03 -0.25468E-02 -0.50063E-01 144 0.250E+00 0.171E-01
DAV: 2 -0.204265690113E+03 -0.16464E-02 -0.19544E-02 162 0.366E-01 0.502E-01
DAV: 3 -0.204264841983E+03 0.84813E-03 -0.19089E-02 171 0.973E-02 0.327E-01
DAV: 4 -0.204264982036E+03 -0.14005E-03 -0.46480E-03 189 0.910E-02 0.178E-01
DAV: 5 -0.204264972079E+03 0.99567E-05 -0.18292E-03 180 0.657E-02 0.183E-01
DAV: 6 -0.204264860017E+03 0.11206E-03 -0.60818E-04 171 0.523E-02 0.626E-02
DAV: 7 -0.204264998197E+03 -0.13818E-03 -0.71458E-04 171 0.506E-02 0.703E-02
DAV: 8 -0.204264950702E+03 0.47495E-04 -0.39653E-04 162 0.346E-02 0.102E-02
DAV: 9 -0.204264967975E+03 -0.17272E-04 -0.15940E-05 117 0.139E-02 0.525E-03
DAV: 10 -0.204264972184E+03 -0.42093E-05 -0.32925E-06 135 0.759E-03
26 F= -.20426497E+03 E0= -.20422901E+03 d E =-.346913E-02
BRION: g(F)= 0.947E-02 g(S)= 0.000E+00 retain N= 15 mean eig=10.98
eig: 51.212 51.212 17.311 17.311 9.913 9.913 1.422 1.422 0.591 0.928
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204269550603E+03 -0.45826E-02 -0.42070E-01 144 0.226E+00 0.166E-01
DAV: 2 -0.204272453061E+03 -0.29025E-02 -0.24744E-02 162 0.306E-01 0.876E-01
DAV: 3 -0.204269007957E+03 0.34451E-02 -0.25270E-02 162 0.112E-01 0.240E-01
DAV: 4 -0.204270521315E+03 -0.15134E-02 -0.53219E-03 171 0.759E-02 0.337E-01
DAV: 5 -0.204269888128E+03 0.63319E-03 -0.21137E-03 180 0.693E-02 0.936E-02
DAV: 6 -0.204270125338E+03 -0.23721E-03 -0.11335E-03 171 0.575E-02 0.725E-02
DAV: 7 -0.204270145896E+03 -0.20557E-04 -0.48221E-04 171 0.433E-02 0.397E-02
DAV: 8 -0.204270132476E+03 0.13420E-04 -0.68539E-05 135 0.253E-02 0.801E-03
DAV: 9 -0.204270141220E+03 -0.87440E-05 -0.79021E-06 126 0.107E-02
27 F= -.20427014E+03 E0= -.20423420E+03 d E =-.516904E-02
BRION: g(F)= 0.940E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.53
eig: 54.501 54.501 17.171 17.171 10.931 10.931 1.690 1.690 0.416 0.619
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204280215697E+03 -0.10083E-01 -0.37681E+00 144 0.718E+00 0.462E-01
DAV: 2 -0.204301893612E+03 -0.21678E-01 -0.15768E-01 171 0.103E+00 0.220E+00
DAV: 3 -0.204282743969E+03 0.19150E-01 -0.16528E-01 162 0.335E-01 0.768E-01
DAV: 4 -0.204290698344E+03 -0.79544E-02 -0.52370E-02 153 0.199E-01 0.988E-01
DAV: 5 -0.204285343392E+03 0.53550E-02 -0.25740E-02 153 0.179E-01 0.170E-01
DAV: 6 -0.204287228719E+03 -0.18853E-02 -0.41498E-03 171 0.161E-01 0.202E-01
DAV: 7 -0.204286892296E+03 0.33642E-03 -0.31972E-03 180 0.117E-01 0.603E-02
DAV: 8 -0.204287009497E+03 -0.11720E-03 -0.98102E-04 180 0.604E-02 0.583E-02
DAV: 9 -0.204286978849E+03 0.30649E-04 -0.19489E-04 171 0.310E-02 0.148E-02
DAV: 10 -0.204286989919E+03 -0.11071E-04 -0.20969E-05 144 0.168E-02 0.728E-03
DAV: 11 -0.204286993976E+03 -0.40569E-05 -0.46530E-06 126 0.920E-03
28 F= -.20428699E+03 E0= -.20425102E+03 d E =-.168528E-01
BRION: g(F)= 0.653E-02 g(S)= 0.000E+00 retain N= 15 mean eig=12.83
eig: 66.376 66.376 18.649 18.649 7.766 7.766 1.387 1.387 0.602 0.422
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204296306468E+03 -0.93165E-02 -0.87127E+00 144 0.110E+01 0.717E-01
DAV: 2 -0.204345534700E+03 -0.49228E-01 -0.32717E-01 180 0.156E+00 0.331E+00
DAV: 3 -0.204303398315E+03 0.42136E-01 -0.36613E-01 162 0.485E-01 0.113E+00
DAV: 4 -0.204321336243E+03 -0.17938E-01 -0.14346E-01 153 0.316E-01 0.164E+00
DAV: 5 -0.204306852762E+03 0.14483E-01 -0.89247E-02 153 0.281E-01 0.256E-01
DAV: 6 -0.204311205255E+03 -0.43525E-02 -0.52944E-03 162 0.235E-01 0.256E-01
DAV: 7 -0.204310729086E+03 0.47617E-03 -0.27553E-03 189 0.158E-01 0.624E-02
DAV: 8 -0.204310908481E+03 -0.17940E-03 -0.29930E-04 162 0.565E-02 0.296E-02
DAV: 9 -0.204310910180E+03 -0.16987E-05 -0.70515E-05 171 0.275E-02
29 F= -.20431091E+03 E0= -.20427499E+03 d E =-.239162E-01
BRION: g(F)= 0.127E-01 g(S)= 0.000E+00 retain N= 15 mean eig=12.88
eig: 66.328 66.328 22.942 22.942 3.646 3.646 1.645 1.645 0.412 0.412
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204319947733E+03 -0.90393E-02 -0.62423E+00 144 0.917E+00 0.649E-01
DAV: 2 -0.204378233318E+03 -0.58286E-01 -0.30581E-01 180 0.138E+00 0.379E+00
DAV: 3 -0.204319983865E+03 0.58249E-01 -0.37424E-01 153 0.498E-01 0.110E+00
DAV: 4 -0.204334437288E+03 -0.14453E-01 -0.79715E-02 171 0.288E-01 0.109E+00
DAV: 5 -0.204328823110E+03 0.56142E-02 -0.37176E-02 171 0.234E-01 0.244E-01
DAV: 6 -0.204331106418E+03 -0.22833E-02 -0.16877E-02 171 0.206E-01 0.314E-01
DAV: 7 -0.204330267246E+03 0.83917E-03 -0.85434E-03 153 0.155E-01 0.538E-02
DAV: 8 -0.204330533376E+03 -0.26613E-03 -0.41029E-04 162 0.641E-02 0.249E-02
DAV: 9 -0.204330545017E+03 -0.11641E-04 -0.34018E-05 135 0.221E-02 0.182E-02
DAV: 10 -0.204330547253E+03 -0.22357E-05 -0.15124E-05 126 0.154E-02
30 F= -.20433055E+03 E0= -.20429439E+03 d E =-.196371E-01
BRION: g(F)= 0.971E-02 g(S)= 0.000E+00 retain N= 15 mean eig=12.04
eig: 62.571 62.571 19.302 19.302 4.553 4.553 1.487 1.210 1.210 0.533
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204339222884E+03 -0.86779E-02 -0.84351E+00 144 0.108E+01 0.756E-01
DAV: 2 -0.204412423872E+03 -0.73201E-01 -0.39593E-01 162 0.159E+00 0.422E+00
DAV: 3 -0.204341023471E+03 0.71400E-01 -0.42226E-01 144 0.544E-01 0.106E+00
DAV: 4 -0.204362712989E+03 -0.21690E-01 -0.11482E-01 180 0.355E-01 0.157E+00
DAV: 5 -0.204350283897E+03 0.12429E-01 -0.92751E-02 171 0.321E-01 0.421E-01
DAV: 6 -0.204352736253E+03 -0.24524E-02 -0.20945E-02 180 0.254E-01 0.243E-01
DAV: 7 -0.204353121896E+03 -0.38564E-03 -0.89163E-03 171 0.176E-01 0.156E-01
DAV: 8 -0.204352889031E+03 0.23286E-03 -0.16673E-03 180 0.107E-01 0.430E-02
DAV: 9 -0.204352967542E+03 -0.78510E-04 -0.12858E-04 171 0.393E-02 0.192E-02
DAV: 10 -0.204352978269E+03 -0.10727E-04 -0.19585E-05 135 0.170E-02 0.698E-03
DAV: 11 -0.204352987010E+03 -0.87406E-05 -0.56810E-06 126 0.101E-02
31 F= -.20435299E+03 E0= -.20431654E+03 d E =-.224398E-01
BRION: g(F)= 0.624E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.56
eig: 36.266 36.266 17.332 17.332 6.992 6.992 1.312 1.312 0.292 0.628
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204357714824E+03 -0.47366E-02 -0.51882E+00 144 0.828E+00 0.591E-01
DAV: 2 -0.204410584171E+03 -0.52869E-01 -0.26188E-01 171 0.127E+00 0.368E+00
DAV: 3 -0.204356041524E+03 0.54543E-01 -0.30251E-01 162 0.458E-01 0.945E-01
DAV: 4 -0.204370249539E+03 -0.14208E-01 -0.62613E-02 171 0.264E-01 0.103E+00
DAV: 5 -0.204365042326E+03 0.52072E-02 -0.31771E-02 171 0.228E-01 0.236E-01
DAV: 6 -0.204366684498E+03 -0.16422E-02 -0.98530E-03 180 0.182E-01 0.227E-01
DAV: 7 -0.204366456818E+03 0.22768E-03 -0.58882E-03 171 0.137E-01 0.995E-02
DAV: 8 -0.204366484298E+03 -0.27481E-04 -0.88273E-04 171 0.781E-02 0.409E-02
DAV: 9 -0.204366527623E+03 -0.43325E-04 -0.82057E-05 162 0.314E-02 0.152E-02
DAV: 10 -0.204366534929E+03 -0.73062E-05 -0.11245E-05 135 0.128E-02
32 F= -.20436653E+03 E0= -.20432977E+03 d E =-.135479E-01
BRION: g(F)= 0.593E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.23
eig: 42.187 42.187 17.689 17.689 5.296 5.296 1.044 1.306 1.306 0.946
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204371665392E+03 -0.51378E-02 -0.90312E-01 144 0.349E+00 0.231E-01
DAV: 2 -0.204375354529E+03 -0.36891E-02 -0.31875E-02 171 0.500E-01 0.835E-01
DAV: 3 -0.204372706465E+03 0.26481E-02 -0.28874E-02 189 0.127E-01 0.381E-01
DAV: 4 -0.204373273190E+03 -0.56673E-03 -0.43810E-03 180 0.103E-01 0.149E-01
DAV: 5 -0.204373228214E+03 0.44976E-04 -0.14163E-03 189 0.798E-02 0.124E-01
DAV: 6 -0.204373583687E+03 -0.35547E-03 -0.21184E-03 171 0.669E-02 0.272E-01
DAV: 7 -0.204373055544E+03 0.52814E-03 -0.21776E-03 171 0.655E-02 0.486E-02
DAV: 8 -0.204373274012E+03 -0.21847E-03 -0.20770E-04 171 0.366E-02 0.146E-02
DAV: 9 -0.204373288726E+03 -0.14714E-04 -0.18983E-05 126 0.147E-02 0.533E-03
DAV: 10 -0.204373292281E+03 -0.35551E-05 -0.31844E-06 135 0.772E-03
33 F= -.20437329E+03 E0= -.20433649E+03 d E =-.675735E-02
BRION: g(F)= 0.420E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.78
eig: 39.488 39.488 16.984 16.984 5.969 5.969 0.697 0.697 0.984 0.984
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204379133656E+03 -0.58449E-02 -0.18029E+00 144 0.496E+00 0.355E-01
DAV: 2 -0.204398823839E+03 -0.19690E-01 -0.94734E-02 171 0.735E-01 0.234E+00
DAV: 3 -0.204376275674E+03 0.22548E-01 -0.10723E-01 162 0.286E-01 0.580E-01
DAV: 4 -0.204382794227E+03 -0.65186E-02 -0.19424E-02 171 0.162E-01 0.558E-01
DAV: 5 -0.204381472887E+03 0.13213E-02 -0.90626E-03 171 0.134E-01 0.155E-01
DAV: 6 -0.204381971399E+03 -0.49851E-03 -0.43400E-03 180 0.110E-01 0.134E-01
DAV: 7 -0.204381907666E+03 0.63733E-04 -0.16429E-03 171 0.761E-02 0.368E-02
DAV: 8 -0.204381950634E+03 -0.42968E-04 -0.16841E-04 162 0.404E-02 0.313E-02
DAV: 9 -0.204381946814E+03 0.38200E-05 -0.34909E-05 135 0.198E-02
34 F= -.20438195E+03 E0= -.20434506E+03 d E =-.865453E-02
BRION: g(F)= 0.385E-02 g(S)= 0.000E+00 retain N= 15 mean eig=10.33
eig: 57.895 57.895 12.588 12.588 3.363 3.363 1.419 1.419 0.933 0.933
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204388778655E+03 -0.68280E-02 -0.20326E+00 144 0.520E+00 0.395E-01
DAV: 2 -0.204418182696E+03 -0.29404E-01 -0.11563E-01 171 0.770E-01 0.292E+00
DAV: 3 -0.204383383743E+03 0.34799E-01 -0.12505E-01 153 0.317E-01 0.580E-01
DAV: 4 -0.204392575707E+03 -0.91920E-02 -0.20264E-02 171 0.181E-01 0.603E-01
DAV: 5 -0.204391052100E+03 0.15236E-02 -0.83182E-03 171 0.138E-01 0.132E-01
DAV: 6 -0.204391862465E+03 -0.81037E-03 -0.41905E-03 180 0.119E-01 0.167E-01
DAV: 7 -0.204391587388E+03 0.27508E-03 -0.27513E-03 171 0.875E-02 0.462E-02
DAV: 8 -0.204391677054E+03 -0.89666E-04 -0.27394E-04 162 0.449E-02 0.344E-02
DAV: 9 -0.204391678666E+03 -0.16118E-05 -0.45008E-05 153 0.213E-02
35 F= -.20439168E+03 E0= -.20435465E+03 d E =-.973185E-02
BRION: g(F)= 0.366E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.38
eig: 23.481 23.481 10.567 10.567 2.953 2.953 0.663 1.123 1.123 0.889
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204398210027E+03 -0.65330E-02 -0.44712E+00 144 0.777E+00 0.526E-01
DAV: 2 -0.204429809863E+03 -0.31600E-01 -0.15225E-01 171 0.111E+00 0.282E+00
DAV: 3 -0.204398417837E+03 0.31392E-01 -0.18739E-01 153 0.364E-01 0.811E-01
DAV: 4 -0.204410047373E+03 -0.11630E-01 -0.53185E-02 153 0.238E-01 0.110E+00
DAV: 5 -0.204403226342E+03 0.68210E-02 -0.29516E-02 162 0.208E-01 0.208E-01
DAV: 6 -0.204405573023E+03 -0.23467E-02 -0.96101E-03 171 0.179E-01 0.249E-01
DAV: 7 -0.204405046675E+03 0.52635E-03 -0.62800E-03 180 0.132E-01 0.697E-02
DAV: 8 -0.204405220556E+03 -0.17388E-03 -0.56996E-04 171 0.660E-02 0.499E-02
DAV: 9 -0.204405221691E+03 -0.11350E-05 -0.87625E-05 162 0.310E-02
36 F= -.20440522E+03 E0= -.20436808E+03 d E =-.135430E-01
BRION: g(F)= 0.357E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.94
eig: 20.907 20.907 9.668 9.668 3.186 3.186 1.322 1.322 0.948 0.948
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204410804866E+03 -0.55843E-02 -0.81111E+00 144 0.104E+01 0.737E-01
DAV: 2 -0.204484771917E+03 -0.73967E-01 -0.28330E-01 171 0.151E+00 0.430E+00
DAV: 3 -0.204410117384E+03 0.74655E-01 -0.40117E-01 153 0.542E-01 0.112E+00
DAV: 4 -0.204430383238E+03 -0.20266E-01 -0.97481E-02 162 0.325E-01 0.139E+00
DAV: 5 -0.204420538689E+03 0.98445E-02 -0.52778E-02 162 0.282E-01 0.292E-01
DAV: 6 -0.204423569058E+03 -0.30304E-02 -0.16897E-02 180 0.238E-01 0.301E-01
DAV: 7 -0.204422939884E+03 0.62917E-03 -0.97076E-03 171 0.170E-01 0.102E-01
DAV: 8 -0.204423083272E+03 -0.14339E-03 -0.10822E-03 180 0.895E-02 0.581E-02
DAV: 9 -0.204423109604E+03 -0.26333E-04 -0.11621E-04 171 0.375E-02 0.190E-02
DAV: 10 -0.204423120902E+03 -0.11298E-04 -0.25136E-05 162 0.180E-02 0.822E-03
DAV: 11 -0.204423128004E+03 -0.71019E-05 -0.46745E-06 126 0.875E-03
37 F= -.20442313E+03 E0= -.20438580E+03 d E =-.179063E-01
BRION: g(F)= 0.313E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.80
eig: 22.478 22.478 12.579 12.579 4.424 4.424 1.456 1.456 0.086 1.069
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204429953216E+03 -0.68323E-02 -0.59011E+00 144 0.885E+00 0.643E-01
DAV: 2 -0.204490246355E+03 -0.60293E-01 -0.18705E-01 171 0.127E+00 0.399E+00
DAV: 3 -0.204426171004E+03 0.64075E-01 -0.29660E-01 153 0.476E-01 0.967E-01
DAV: 4 -0.204443149917E+03 -0.16979E-01 -0.63571E-02 162 0.285E-01 0.115E+00
DAV: 5 -0.204436476722E+03 0.66732E-02 -0.31172E-02 162 0.240E-01 0.255E-01
DAV: 6 -0.204438717506E+03 -0.22408E-02 -0.13749E-02 180 0.209E-01 0.273E-01
DAV: 7 -0.204438142211E+03 0.57529E-03 -0.75636E-03 171 0.147E-01 0.702E-02
DAV: 8 -0.204438341618E+03 -0.19941E-03 -0.63875E-04 180 0.733E-02 0.571E-02
DAV: 9 -0.204438332478E+03 0.91393E-05 -0.11029E-04 171 0.346E-02 0.166E-02
DAV: 10 -0.204438343488E+03 -0.11010E-04 -0.23087E-05 153 0.169E-02 0.788E-03
DAV: 11 -0.204438350117E+03 -0.66286E-05 -0.48778E-06 135 0.836E-03
38 F= -.20443835E+03 E0= -.20440093E+03 d E =-.152221E-01
BRION: g(F)= 0.305E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 6.47
eig: 27.538 27.538 13.777 13.777 2.655 2.655 1.194 1.194 1.400 1.400
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204444229252E+03 -0.58858E-02 -0.70212E+00 144 0.967E+00 0.675E-01
DAV: 2 -0.204498440533E+03 -0.54211E-01 -0.20010E-01 171 0.137E+00 0.368E+00
DAV: 3 -0.204444556122E+03 0.53884E-01 -0.33803E-01 144 0.481E-01 0.111E+00
DAV: 4 -0.204460175013E+03 -0.15619E-01 -0.79473E-02 162 0.290E-01 0.125E+00
DAV: 5 -0.204452177298E+03 0.79977E-02 -0.33768E-02 153 0.263E-01 0.284E-01
DAV: 6 -0.204454621273E+03 -0.24440E-02 -0.90159E-03 180 0.222E-01 0.245E-01
DAV: 7 -0.204454237058E+03 0.38422E-03 -0.52010E-03 162 0.149E-01 0.105E-01
DAV: 8 -0.204454283415E+03 -0.46357E-04 -0.13604E-03 180 0.826E-02 0.498E-02
DAV: 9 -0.204454325776E+03 -0.42361E-04 -0.13075E-04 171 0.332E-02 0.176E-02
DAV: 10 -0.204454337448E+03 -0.11672E-04 -0.17772E-05 144 0.159E-02 0.769E-03
DAV: 11 -0.204454343412E+03 -0.59637E-05 -0.53534E-06 135 0.968E-03
39 F= -.20445434E+03 E0= -.20441681E+03 d E =-.159933E-01
BRION: g(F)= 0.286E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 7.91
eig: 36.476 36.476 14.637 14.637 3.178 3.178 1.470 1.470 1.419 1.419
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204459691638E+03 -0.53542E-02 -0.88984E+00 144 0.109E+01 0.779E-01
DAV: 2 -0.204539435092E+03 -0.79743E-01 -0.30181E-01 171 0.154E+00 0.448E+00
DAV: 3 -0.204457967653E+03 0.81467E-01 -0.42619E-01 144 0.555E-01 0.115E+00
DAV: 4 -0.204480676017E+03 -0.22708E-01 -0.98334E-02 162 0.344E-01 0.151E+00
DAV: 5 -0.204469110155E+03 0.11566E-01 -0.54560E-02 153 0.315E-01 0.362E-01
DAV: 6 -0.204472051868E+03 -0.29417E-02 -0.14934E-02 171 0.260E-01 0.263E-01
DAV: 7 -0.204471798024E+03 0.25384E-03 -0.60951E-03 171 0.161E-01 0.113E-01
DAV: 8 -0.204471832990E+03 -0.34966E-04 -0.14863E-03 180 0.888E-02 0.582E-02
DAV: 9 -0.204471877898E+03 -0.44908E-04 -0.17147E-04 171 0.367E-02 0.195E-02
DAV: 10 -0.204471891745E+03 -0.13847E-04 -0.21174E-05 153 0.170E-02 0.905E-03
DAV: 11 -0.204471898963E+03 -0.72178E-05 -0.58065E-06 135 0.980E-03
40 F= -.20447190E+03 E0= -.20443427E+03 d E =-.175556E-01
BRION: g(F)= 0.263E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.58
eig: 40.633 40.633 13.651 13.651 5.263 5.263 0.852 1.385 1.385 1.321
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204478103585E+03 -0.62118E-02 -0.36344E+00 144 0.702E+00 0.496E-01
DAV: 2 -0.204506964743E+03 -0.28861E-01 -0.12909E-01 171 0.980E-01 0.277E+00
DAV: 3 -0.204476189461E+03 0.30775E-01 -0.17067E-01 144 0.350E-01 0.797E-01
DAV: 4 -0.204486172092E+03 -0.99826E-02 -0.36817E-02 171 0.218E-01 0.922E-01
DAV: 5 -0.204481740395E+03 0.44317E-02 -0.16079E-02 144 0.195E-01 0.234E-01
DAV: 6 -0.204483075446E+03 -0.13351E-02 -0.55721E-03 198 0.169E-01 0.186E-01
DAV: 7 -0.204482904639E+03 0.17081E-03 -0.25002E-03 171 0.105E-01 0.636E-02
DAV: 8 -0.204482999619E+03 -0.94980E-04 -0.66536E-04 180 0.587E-02 0.439E-02
DAV: 9 -0.204483005478E+03 -0.58592E-05 -0.11423E-04 162 0.255E-02 0.125E-02
DAV: 10 -0.204483014657E+03 -0.91789E-05 -0.11572E-05 144 0.125E-02
41 F= -.20448301E+03 E0= -.20444538E+03 d E =-.111157E-01
BRION: g(F)= 0.248E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.24
eig: 45.059 45.059 14.913 14.913 4.394 4.394 1.548 1.548 0.189 1.518
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204489192994E+03 -0.61875E-02 -0.28396E+00 144 0.620E+00 0.457E-01
DAV: 2 -0.204518179174E+03 -0.28986E-01 -0.12619E-01 171 0.870E-01 0.285E+00
DAV: 3 -0.204485243848E+03 0.32935E-01 -0.15281E-01 144 0.335E-01 0.707E-01
DAV: 4 -0.204494942605E+03 -0.96988E-02 -0.26263E-02 162 0.203E-01 0.788E-01
DAV: 5 -0.204491990651E+03 0.29520E-02 -0.12359E-02 153 0.186E-01 0.245E-01
DAV: 6 -0.204492708084E+03 -0.71743E-03 -0.43608E-03 171 0.152E-01 0.150E-01
DAV: 7 -0.204492735634E+03 -0.27550E-04 -0.14356E-03 162 0.872E-02 0.536E-02
DAV: 8 -0.204492799046E+03 -0.63412E-04 -0.53181E-04 180 0.501E-02 0.410E-02
DAV: 9 -0.204492797018E+03 0.20281E-05 -0.12520E-04 153 0.239E-02 0.111E-02
DAV: 10 -0.204492804624E+03 -0.76061E-05 -0.85431E-06 135 0.111E-02
42 F= -.20449280E+03 E0= -.20445513E+03 d E =-.978997E-02
BRION: g(F)= 0.234E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.14
eig: 54.472 54.472 18.134 18.134 4.671 4.671 2.227 2.227 1.598 1.598
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204497884864E+03 -0.50878E-02 -0.13296E+00 144 0.425E+00 0.313E-01
DAV: 2 -0.204510609563E+03 -0.12725E-01 -0.66314E-02 171 0.595E-01 0.189E+00
DAV: 3 -0.204495445020E+03 0.15165E-01 -0.78095E-02 144 0.238E-01 0.537E-01
DAV: 4 -0.204500223270E+03 -0.47783E-02 -0.12883E-02 171 0.137E-01 0.486E-01
DAV: 5 -0.204499150507E+03 0.10728E-02 -0.39102E-03 153 0.118E-01 0.136E-01
DAV: 6 -0.204499608107E+03 -0.45760E-03 -0.16064E-03 198 0.102E-01 0.123E-01
DAV: 7 -0.204499489060E+03 0.11905E-03 -0.75955E-04 171 0.670E-02 0.315E-02
DAV: 8 -0.204499560339E+03 -0.71278E-04 -0.26707E-04 180 0.357E-02 0.321E-02
DAV: 9 -0.204499554841E+03 0.54977E-05 -0.81848E-05 135 0.181E-02
43 F= -.20449955E+03 E0= -.20446187E+03 d E =-.675022E-02
BRION: g(F)= 0.221E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.96
eig: 56.133 56.133 21.708 21.708 5.036 5.036 2.446 2.446 1.455 1.455
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204505701427E+03 -0.61411E-02 -0.22715E+00 144 0.555E+00 0.428E-01
DAV: 2 -0.204535189041E+03 -0.29488E-01 -0.13816E-01 171 0.779E-01 0.293E+00
DAV: 3 -0.204500159460E+03 0.35030E-01 -0.15513E-01 153 0.330E-01 0.658E-01
DAV: 4 -0.204509674305E+03 -0.95148E-02 -0.20195E-02 162 0.184E-01 0.664E-01
DAV: 5 -0.204507876758E+03 0.17975E-02 -0.77583E-03 153 0.173E-01 0.213E-01
DAV: 6 -0.204508381116E+03 -0.50436E-03 -0.26390E-03 189 0.140E-01 0.135E-01
DAV: 7 -0.204508379647E+03 0.14690E-05 -0.87966E-04 171 0.797E-02 0.441E-02
DAV: 8 -0.204508437394E+03 -0.57747E-04 -0.52026E-04 180 0.449E-02 0.419E-02
DAV: 9 -0.204508426828E+03 0.10566E-04 -0.15439E-04 144 0.243E-02 0.990E-03
DAV: 10 -0.204508435110E+03 -0.82813E-05 -0.87443E-06 135 0.111E-02
44 F= -.20450844E+03 E0= -.20447078E+03 d E =-.888027E-02
BRION: g(F)= 0.217E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.19
eig: 71.911 71.911 23.189 23.189 4.885 4.885 2.103 2.103 1.480 1.480
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204514765634E+03 -0.63388E-02 -0.63668E+00 144 0.931E+00 0.685E-01
DAV: 2 -0.204577624672E+03 -0.62859E-01 -0.31152E-01 171 0.130E+00 0.405E+00
DAV: 3 -0.204510395973E+03 0.67229E-01 -0.40291E-01 144 0.515E-01 0.115E+00
DAV: 4 -0.204526406961E+03 -0.16011E-01 -0.63690E-02 171 0.296E-01 0.107E+00
DAV: 5 -0.204521367840E+03 0.50391E-02 -0.20666E-02 153 0.266E-01 0.301E-01
DAV: 6 -0.204522911669E+03 -0.15438E-02 -0.63527E-03 189 0.225E-01 0.229E-01
DAV: 7 -0.204522547158E+03 0.36451E-03 -0.17024E-03 171 0.132E-01 0.636E-02
DAV: 8 -0.204522701837E+03 -0.15468E-03 -0.10357E-03 171 0.694E-02 0.666E-02
DAV: 9 -0.204522679405E+03 0.22432E-04 -0.44706E-04 171 0.389E-02 0.200E-02
DAV: 10 -0.204522694855E+03 -0.15450E-04 -0.28304E-05 153 0.178E-02 0.975E-03
DAV: 11 -0.204522700373E+03 -0.55179E-05 -0.76295E-06 135 0.105E-02
45 F= -.20452270E+03 E0= -.20448514E+03 d E =-.142653E-01
BRION: g(F)= 0.214E-02 g(S)= 0.000E+00 retain N= 15 mean eig=13.46
eig: 60.879 60.879 26.149 26.149 6.547 6.547 2.770 2.770 1.713 1.713
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204528048369E+03 -0.53535E-02 -0.19254E+00 144 0.512E+00 0.385E-01
DAV: 2 -0.204549680717E+03 -0.21632E-01 -0.12819E-01 171 0.726E-01 0.248E+00
DAV: 3 -0.204524092631E+03 0.25588E-01 -0.14527E-01 153 0.301E-01 0.638E-01
DAV: 4 -0.204531463525E+03 -0.73709E-02 -0.17966E-02 162 0.167E-01 0.592E-01
DAV: 5 -0.204530039482E+03 0.14240E-02 -0.58008E-03 153 0.155E-01 0.195E-01
DAV: 6 -0.204530442952E+03 -0.40347E-03 -0.19881E-03 189 0.126E-01 0.125E-01
DAV: 7 -0.204530446385E+03 -0.34329E-05 -0.65105E-04 171 0.746E-02 0.355E-02
DAV: 8 -0.204530505361E+03 -0.58976E-04 -0.42980E-04 180 0.408E-02 0.413E-02
DAV: 9 -0.204530490961E+03 0.14400E-04 -0.15772E-04 144 0.231E-02 0.920E-03
DAV: 10 -0.204530499183E+03 -0.82213E-05 -0.88066E-06 135 0.107E-02
46 F= -.20453050E+03 E0= -.20449301E+03 d E =-.779881E-02
BRION: g(F)= 0.208E-02 g(S)= 0.000E+00 retain N= 15 mean eig=13.71
eig: 58.507 58.507 28.548 28.548 8.355 8.355 3.169 3.169 1.267 1.267
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204534121492E+03 -0.36305E-02 -0.66040E-01 144 0.301E+00 0.226E-01
DAV: 2 -0.204541851560E+03 -0.77301E-02 -0.54957E-02 171 0.430E-01 0.151E+00
DAV: 3 -0.204531948846E+03 0.99027E-02 -0.57251E-02 153 0.178E-01 0.353E-01
DAV: 4 -0.204535342893E+03 -0.33940E-02 -0.54828E-03 162 0.102E-01 0.361E-01
DAV: 5 -0.204534777928E+03 0.56496E-03 -0.20532E-03 153 0.916E-02 0.115E-01
DAV: 6 -0.204534976292E+03 -0.19836E-03 -0.73912E-04 198 0.740E-02 0.762E-02
DAV: 7 -0.204534986376E+03 -0.10084E-04 -0.26054E-04 162 0.446E-02 0.194E-02
DAV: 8 -0.204535011619E+03 -0.25243E-04 -0.13761E-04 153 0.242E-02 0.240E-02
DAV: 9 -0.204535006770E+03 0.48483E-05 -0.52878E-05 126 0.141E-02
47 F= -.20453501E+03 E0= -.20449757E+03 d E =-.450759E-02
BRION: g(F)= 0.203E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.89
eig: 60.970 60.970 30.861 30.861 12.190 12.190 3.307 3.307 1.682 1.682
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204540020861E+03 -0.50092E-02 -0.24560E+00 144 0.580E+00 0.425E-01
DAV: 2 -0.204564890707E+03 -0.24870E-01 -0.15775E-01 171 0.831E-01 0.262E+00
DAV: 3 -0.204536496428E+03 0.28394E-01 -0.17865E-01 144 0.329E-01 0.709E-01
DAV: 4 -0.204544827890E+03 -0.83315E-02 -0.22964E-02 162 0.191E-01 0.686E-01
DAV: 5 -0.204542788455E+03 0.20394E-02 -0.85379E-03 162 0.173E-01 0.230E-01
DAV: 6 -0.204543265398E+03 -0.47694E-03 -0.32856E-03 180 0.139E-01 0.137E-01
DAV: 7 -0.204543308365E+03 -0.42967E-04 -0.86747E-04 162 0.814E-02 0.382E-02
DAV: 8 -0.204543376056E+03 -0.67691E-04 -0.41040E-04 180 0.449E-02 0.435E-02
DAV: 9 -0.204543360339E+03 0.15717E-04 -0.17515E-04 144 0.245E-02 0.111E-02
DAV: 10 -0.204543367241E+03 -0.69013E-05 -0.97626E-06 135 0.112E-02
48 F= -.20454337E+03 E0= -.20450605E+03 d E =-.836047E-02
BRION: g(F)= 0.205E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.63
eig: 51.455 51.455 34.420 34.420 14.554 14.554 4.204 4.204 2.074 2.074
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204548690793E+03 -0.53305E-02 -0.29481E+00 144 0.637E+00 0.470E-01
DAV: 2 -0.204581226235E+03 -0.32535E-01 -0.20640E-01 171 0.914E-01 0.301E+00
DAV: 3 -0.204543978594E+03 0.37248E-01 -0.22404E-01 153 0.365E-01 0.744E-01
DAV: 4 -0.204554582049E+03 -0.10603E-01 -0.25876E-02 153 0.207E-01 0.770E-01
DAV: 5 -0.204551912743E+03 0.26693E-02 -0.91131E-03 153 0.187E-01 0.225E-01
DAV: 6 -0.204552716212E+03 -0.80347E-03 -0.30619E-03 189 0.152E-01 0.164E-01
DAV: 7 -0.204552626552E+03 0.89660E-04 -0.96398E-04 162 0.948E-02 0.378E-02
DAV: 8 -0.204552731626E+03 -0.10507E-03 -0.48579E-04 171 0.485E-02 0.459E-02
DAV: 9 -0.204552714083E+03 0.17543E-04 -0.20672E-04 153 0.263E-02 0.122E-02
DAV: 10 -0.204552722350E+03 -0.82678E-05 -0.12183E-05 135 0.125E-02
49 F= -.20455272E+03 E0= -.20451558E+03 d E =-.935511E-02
BRION: g(F)= 0.198E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.44
eig: 49.645 49.645 44.755 44.755 19.309 19.309 4.353 4.353 2.004 2.004
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204557055420E+03 -0.43413E-02 -0.68940E+00 144 0.973E+00 0.701E-01
DAV: 2 -0.204620410963E+03 -0.63356E-01 -0.40048E-01 171 0.139E+00 0.400E+00
DAV: 3 -0.204554785013E+03 0.65626E-01 -0.45733E-01 153 0.533E-01 0.117E+00
DAV: 4 -0.204571797369E+03 -0.17012E-01 -0.66422E-02 153 0.302E-01 0.119E+00
DAV: 5 -0.204565282090E+03 0.65153E-02 -0.23541E-02 153 0.282E-01 0.343E-01
DAV: 6 -0.204566964603E+03 -0.16825E-02 -0.75279E-03 198 0.231E-01 0.240E-01
DAV: 7 -0.204566760108E+03 0.20450E-03 -0.18740E-03 180 0.141E-01 0.559E-02
DAV: 8 -0.204566922831E+03 -0.16272E-03 -0.76206E-04 180 0.686E-02 0.558E-02
DAV: 9 -0.204566909356E+03 0.13474E-04 -0.31914E-04 171 0.331E-02 0.201E-02
DAV: 10 -0.204566919341E+03 -0.99845E-05 -0.25631E-05 153 0.170E-02
50 F= -.20456692E+03 E0= -.20453011E+03 d E =-.141970E-01
BRION: g(F)= 0.193E-02 g(S)= 0.000E+00 retain N= 15 mean eig=17.30
eig: 56.821 56.821 43.250 43.250 20.288 20.288 4.007 4.007 2.080 2.080
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204569467080E+03 -0.25577E-02 -0.40166E-01 144 0.230E+00 0.167E-01
DAV: 2 -0.204572702506E+03 -0.32354E-02 -0.31730E-02 171 0.347E-01 0.921E-01
DAV: 3 -0.204568864863E+03 0.38376E-02 -0.31986E-02 153 0.126E-01 0.266E-01
DAV: 4 -0.204570601102E+03 -0.17362E-02 -0.37270E-03 180 0.843E-02 0.328E-01
DAV: 5 -0.204569956822E+03 0.64428E-03 -0.13824E-03 189 0.709E-02 0.105E-01
DAV: 6 -0.204570162382E+03 -0.20556E-03 -0.32410E-04 189 0.555E-02 0.538E-02
DAV: 7 -0.204570202492E+03 -0.40110E-04 -0.14782E-04 153 0.362E-02 0.226E-02
DAV: 8 -0.204570210012E+03 -0.75195E-05 -0.14297E-04 144 0.226E-02 0.175E-02
DAV: 9 -0.204570209613E+03 0.39908E-06 -0.28174E-05 126 0.118E-02
51 F= -.20457021E+03 E0= -.20453348E+03 d E =-.329027E-02
BRION: g(F)= 0.197E-02 g(S)= 0.000E+00 retain N= 15 mean eig=15.70
eig: 52.271 52.271 36.928 36.928 20.889 20.889 3.157 3.157 1.897 1.897
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204574791304E+03 -0.45813E-02 -0.37683E+00 144 0.719E+00 0.509E-01
DAV: 2 -0.204606549608E+03 -0.31758E-01 -0.23513E-01 171 0.102E+00 0.287E+00
DAV: 3 -0.204572373283E+03 0.34176E-01 -0.26491E-01 144 0.386E-01 0.880E-01
DAV: 4 -0.204582493636E+03 -0.10120E-01 -0.35413E-02 162 0.224E-01 0.849E-01
DAV: 5 -0.204579123761E+03 0.33699E-02 -0.10530E-02 153 0.201E-01 0.252E-01
DAV: 6 -0.204580098066E+03 -0.97431E-03 -0.37690E-03 198 0.169E-01 0.189E-01
DAV: 7 -0.204579970472E+03 0.12759E-03 -0.11458E-03 171 0.106E-01 0.431E-02
DAV: 8 -0.204580090728E+03 -0.12026E-03 -0.41075E-04 171 0.504E-02 0.396E-02
DAV: 9 -0.204580084639E+03 0.60893E-05 -0.16562E-04 144 0.242E-02 0.140E-02
DAV: 10 -0.204580090974E+03 -0.63359E-05 -0.13662E-05 135 0.129E-02
52 F= -.20458009E+03 E0= -.20454370E+03 d E =-.988136E-02
BRION: g(F)= 0.184E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.17
eig: 48.600 48.600 29.239 29.239 19.256 19.256 4.161 4.161 2.059 2.059
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204582679766E+03 -0.25951E-02 -0.32467E-01 144 0.210E+00 0.161E-01
DAV: 2 -0.204586549891E+03 -0.38701E-02 -0.34606E-02 162 0.317E-01 0.104E+00
DAV: 3 -0.204581362298E+03 0.51876E-02 -0.38167E-02 153 0.140E-01 0.294E-01
DAV: 4 -0.204583271949E+03 -0.19097E-02 -0.35908E-03 171 0.758E-02 0.235E-01
DAV: 5 -0.204583108242E+03 0.16371E-03 -0.80147E-04 180 0.655E-02 0.903E-02
DAV: 6 -0.204583160863E+03 -0.52620E-04 -0.29562E-04 189 0.500E-02 0.514E-02
DAV: 7 -0.204583185382E+03 -0.24520E-04 -0.12231E-04 153 0.320E-02 0.185E-02
DAV: 8 -0.204583194654E+03 -0.92721E-05 -0.11259E-04 144 0.201E-02 0.176E-02
DAV: 9 -0.204583193209E+03 0.14456E-05 -0.27717E-05 126 0.112E-02
53 F= -.20458319E+03 E0= -.20454691E+03 d E =-.310223E-02
BRION: g(F)= 0.181E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.38
eig: 45.808 45.808 33.111 33.111 21.776 21.776 3.064 3.064 1.742 1.742
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204586874792E+03 -0.36801E-02 -0.79158E-01 144 0.328E+00 0.239E-01
DAV: 2 -0.204593752420E+03 -0.68776E-02 -0.61697E-02 162 0.472E-01 0.135E+00
DAV: 3 -0.204585492999E+03 0.82594E-02 -0.68433E-02 153 0.191E-01 0.425E-01
DAV: 4 -0.204588530222E+03 -0.30372E-02 -0.81669E-03 153 0.105E-01 0.398E-01
DAV: 5 -0.204587804371E+03 0.72585E-03 -0.22181E-03 171 0.986E-02 0.139E-01
DAV: 6 -0.204588001357E+03 -0.19699E-03 -0.74130E-04 189 0.783E-02 0.826E-02
DAV: 7 -0.204588044957E+03 -0.43600E-04 -0.29321E-04 171 0.500E-02 0.258E-02
DAV: 8 -0.204588069099E+03 -0.24142E-04 -0.24377E-04 171 0.297E-02 0.273E-02
DAV: 9 -0.204588062646E+03 0.64527E-05 -0.68966E-05 117 0.161E-02
54 F= -.20458806E+03 E0= -.20455198E+03 d E =-.486944E-02
BRION: g(F)= 0.181E-02 g(S)= 0.000E+00 retain N= 15 mean eig=12.85
eig: 46.041 46.041 29.664 29.664 14.024 14.024 2.853 2.853 1.699 1.699
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204590567838E+03 -0.24987E-02 -0.32237E-01 144 0.209E+00 0.151E-01
DAV: 2 -0.204593485120E+03 -0.29173E-02 -0.27788E-02 171 0.303E-01 0.886E-01
DAV: 3 -0.204589643969E+03 0.38412E-02 -0.29755E-02 162 0.123E-01 0.258E-01
DAV: 4 -0.204591238922E+03 -0.15950E-02 -0.30286E-03 153 0.676E-02 0.250E-01
DAV: 5 -0.204590938222E+03 0.30070E-03 -0.78808E-04 153 0.593E-02 0.753E-02
DAV: 6 -0.204591059677E+03 -0.12145E-03 -0.27494E-04 198 0.490E-02 0.591E-02
DAV: 7 -0.204591055348E+03 0.43291E-05 -0.11619E-04 144 0.329E-02 0.132E-02
DAV: 8 -0.204591071524E+03 -0.16176E-04 -0.77233E-05 135 0.186E-02 0.173E-02
DAV: 9 -0.204591068624E+03 0.29001E-05 -0.29327E-05 117 0.111E-02
55 F= -.20459107E+03 E0= -.20455513E+03 d E =-.300598E-02
BRION: g(F)= 0.181E-02 g(S)= 0.000E+00 retain N= 15 mean eig=12.41
eig: 46.152 46.152 28.955 28.955 11.870 11.870 2.769 2.769 1.475 1.475
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204592904368E+03 -0.18328E-02 -0.18253E-01 144 0.157E+00 0.110E-01
DAV: 2 -0.204594210451E+03 -0.13061E-02 -0.12569E-02 171 0.225E-01 0.569E-01
DAV: 3 -0.204592477440E+03 0.17330E-02 -0.13768E-02 153 0.883E-02 0.200E-01
DAV: 4 -0.204593293964E+03 -0.81652E-03 -0.19397E-03 153 0.503E-02 0.187E-01
DAV: 5 -0.204593114616E+03 0.17935E-03 -0.48157E-04 144 0.422E-02 0.560E-02
DAV: 6 -0.204593184874E+03 -0.70258E-04 -0.15916E-04 153 0.359E-02 0.448E-02
DAV: 7 -0.204593181366E+03 0.35084E-05 -0.66956E-05 126 0.243E-02
56 F= -.20459318E+03 E0= -.20455739E+03 d E =-.211274E-02
BRION: g(F)= 0.186E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.57
eig: 42.294 42.294 30.100 30.100 7.887 7.887 2.744 2.132 2.132 1.429
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204590285055E+03 0.28998E-02 -0.28709E-01 144 0.197E+00 0.134E-01
DAV: 2 -0.204592129723E+03 -0.18447E-02 -0.20673E-02 162 0.283E-01 0.674E-01
DAV: 3 -0.204589934595E+03 0.21951E-02 -0.21503E-02 153 0.996E-02 0.227E-01
DAV: 4 -0.204590980779E+03 -0.10462E-02 -0.22665E-03 153 0.686E-02 0.247E-01
DAV: 5 -0.204590586802E+03 0.39398E-03 -0.98711E-04 153 0.562E-02 0.864E-02
DAV: 6 -0.204590700860E+03 -0.11406E-03 -0.63935E-04 162 0.475E-02 0.455E-02
DAV: 7 -0.204590728596E+03 -0.27736E-04 -0.92261E-05 135 0.297E-02 0.192E-02
DAV: 8 -0.204590734446E+03 -0.58502E-05 -0.46121E-05 99 0.175E-02
57 F= -.20459073E+03 E0= -.20455475E+03 d E =0.244692E-02
BRION: g(F)= 0.199E-02 g(S)= 0.000E+00 retain N= 15 mean eig=10.23
eig: 40.387 40.387 23.721 23.721 6.400 4.747 4.747 1.808 1.808 1.700
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204574939799E+03 0.15789E-01 -0.37058E+00 144 0.708E+00 0.469E-01
DAV: 2 -0.204592231655E+03 -0.17292E-01 -0.18760E-01 171 0.102E+00 0.182E+00
DAV: 3 -0.204579033525E+03 0.13198E-01 -0.19770E-01 162 0.328E-01 0.899E-01
DAV: 4 -0.204585331933E+03 -0.62984E-02 -0.38059E-02 153 0.204E-01 0.906E-01
DAV: 5 -0.204580334796E+03 0.49971E-02 -0.11569E-02 162 0.181E-01 0.245E-01
DAV: 6 -0.204581435824E+03 -0.11010E-02 -0.47379E-03 180 0.151E-01 0.195E-01
DAV: 7 -0.204581397617E+03 0.38207E-04 -0.16760E-03 162 0.108E-01 0.388E-02
DAV: 8 -0.204581558450E+03 -0.16083E-03 -0.50131E-04 171 0.566E-02 0.527E-02
DAV: 9 -0.204581526781E+03 0.31670E-04 -0.21941E-04 144 0.290E-02 0.132E-02
DAV: 10 -0.204581535093E+03 -0.83129E-05 -0.16301E-05 153 0.144E-02
58 F= -.20458154E+03 E0= -.20454514E+03 d E =0.919935E-02
BRION: g(F)= 0.210E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.19
eig: 41.740 41.740 14.128 14.128 6.442 4.481 4.370 4.370 1.622 1.622
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204559760290E+03 0.21766E-01 -0.60998E+00 144 0.911E+00 0.650E-01
DAV: 2 -0.204607096650E+03 -0.47336E-01 -0.50538E-01 180 0.132E+00 0.325E+00
DAV: 3 -0.204561138494E+03 0.45958E-01 -0.49194E-01 153 0.497E-01 0.112E+00
DAV: 4 -0.204574279231E+03 -0.13141E-01 -0.52531E-02 171 0.286E-01 0.103E+00
DAV: 5 -0.204568279639E+03 0.59996E-02 -0.14466E-02 153 0.247E-01 0.318E-01
DAV: 6 -0.204569219297E+03 -0.93966E-03 -0.52646E-03 189 0.205E-01 0.239E-01
DAV: 7 -0.204569140385E+03 0.78912E-04 -0.23603E-03 171 0.136E-01 0.433E-02
DAV: 8 -0.204569340466E+03 -0.20008E-03 -0.34960E-04 171 0.584E-02 0.285E-02
DAV: 9 -0.204569340417E+03 0.48273E-07 -0.10459E-04 135 0.215E-02 0.189E-02
DAV: 10 -0.204569342463E+03 -0.20460E-05 -0.30362E-05 117 0.150E-02
59 F= -.20456934E+03 E0= -.20453252E+03 d E =0.121926E-01
BRION: g(F)= 0.232E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.91
eig: 37.929 37.929 14.401 9.598 9.598 8.964 4.424 4.424 1.464 1.464
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204566201910E+03 0.31385E-02 -0.35321E-01 144 0.217E+00 0.137E-01
DAV: 2 -0.204567485254E+03 -0.12833E-02 -0.14285E-02 189 0.309E-01 0.461E-01
DAV: 3 -0.204566523532E+03 0.96172E-03 -0.14118E-02 162 0.911E-02 0.279E-01
DAV: 4 -0.204567183873E+03 -0.66034E-03 -0.38910E-03 171 0.599E-02 0.301E-01
DAV: 5 -0.204566625784E+03 0.55809E-03 -0.11943E-03 171 0.521E-02 0.651E-02
DAV: 6 -0.204566851865E+03 -0.22608E-03 -0.63595E-04 180 0.478E-02 0.645E-02
DAV: 7 -0.204566836672E+03 0.15193E-04 -0.26709E-04 153 0.356E-02 0.116E-02
DAV: 8 -0.204566856449E+03 -0.19778E-04 -0.33988E-05 135 0.176E-02 0.145E-02
DAV: 9 -0.204566855583E+03 0.86657E-06 -0.11445E-05 126 0.949E-03
60 F= -.20456686E+03 E0= -.20452992E+03 d E =0.248688E-02
BRION: g(F)= 0.222E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.13
eig: 33.902 33.902 15.859 11.654 7.451 7.451 1.918 2.607 2.607 0.028
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204569959011E+03 -0.31026E-02 -0.67132E-01 144 0.302E+00 0.217E-01
DAV: 2 -0.204575902223E+03 -0.59432E-02 -0.51172E-02 171 0.423E-01 0.128E+00
DAV: 3 -0.204568458363E+03 0.74439E-02 -0.55695E-02 153 0.170E-01 0.364E-01
DAV: 4 -0.204571197408E+03 -0.27390E-02 -0.58178E-03 171 0.979E-02 0.354E-01
DAV: 5 -0.204570629659E+03 0.56775E-03 -0.18818E-03 171 0.907E-02 0.127E-01
DAV: 6 -0.204570787014E+03 -0.15735E-03 -0.71198E-04 189 0.751E-02 0.732E-02
DAV: 7 -0.204570818620E+03 -0.31607E-04 -0.19661E-04 162 0.422E-02 0.173E-02
DAV: 8 -0.204570839994E+03 -0.21374E-04 -0.66221E-05 171 0.206E-02 0.171E-02
DAV: 9 -0.204570837868E+03 0.21264E-05 -0.29096E-05 126 0.100E-02
61 F= -.20457084E+03 E0= -.20453399E+03 d E =-.398229E-02
BRION: g(F)= 0.222E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 7.47
eig: 30.144 30.144 15.423 9.929 5.716 5.775 5.775 2.189 2.189 1.262
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204569597160E+03 0.12428E-02 -0.54640E-02 144 0.862E-01 0.594E-02
DAV: 2 -0.204569985653E+03 -0.38849E-03 -0.41349E-03 171 0.121E-01 0.317E-01
DAV: 3 -0.204569402204E+03 0.58345E-03 -0.44032E-03 162 0.466E-02 0.102E-01
DAV: 4 -0.204569711415E+03 -0.30921E-03 -0.48813E-04 153 0.281E-02 0.103E-01
DAV: 5 -0.204569647607E+03 0.63808E-04 -0.13698E-04 117 0.246E-02 0.325E-02
DAV: 6 -0.204569670500E+03 -0.22894E-04 -0.41721E-05 117 0.209E-02 0.218E-02
DAV: 7 -0.204569672822E+03 -0.23210E-05 -0.16361E-05 117 0.136E-02
62 F= -.20456967E+03 E0= -.20453278E+03 d E =0.116505E-02
BRION: g(F)= 0.220E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 6.67
eig: 22.352 22.352 18.515 9.420 9.420 4.838 4.838 2.363 2.363 0.654
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204568824319E+03 0.84618E-03 -0.37092E-02 162 0.706E-01 0.514E-02
DAV: 2 -0.204569136782E+03 -0.31246E-03 -0.29566E-03 171 0.101E-01 0.280E-01
DAV: 3 -0.204568624199E+03 0.51258E-03 -0.32301E-03 171 0.454E-02 0.969E-02
DAV: 4 -0.204568884179E+03 -0.25998E-03 -0.47692E-04 162 0.221E-02 0.745E-02
DAV: 5 -0.204568867567E+03 0.16612E-04 -0.10532E-04 117 0.196E-02 0.274E-02
DAV: 6 -0.204568873846E+03 -0.62793E-05 -0.91722E-05 126 0.180E-02
63 F= -.20456887E+03 E0= -.20453199E+03 d E =0.798975E-03
BRION: g(F)= 0.224E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.18
eig: 17.822 11.342 11.342 11.514 11.514 3.955 3.955 1.675 1.675 0.691
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204567272316E+03 0.15953E-02 -0.10115E-01 144 0.115E+00 0.782E-02
DAV: 2 -0.204567919841E+03 -0.64752E-03 -0.61359E-03 162 0.168E-01 0.380E-01
DAV: 3 -0.204567062475E+03 0.85737E-03 -0.64410E-03 171 0.656E-02 0.146E-01
DAV: 4 -0.204567509901E+03 -0.44743E-03 -0.12499E-03 162 0.339E-02 0.140E-01
DAV: 5 -0.204567410219E+03 0.99681E-04 -0.37009E-04 126 0.275E-02 0.327E-02
DAV: 6 -0.204567449577E+03 -0.39358E-04 -0.22465E-04 135 0.261E-02 0.328E-02
DAV: 7 -0.204567443852E+03 0.57255E-05 -0.88762E-05 108 0.189E-02
64 F= -.20456744E+03 E0= -.20453044E+03 d E =0.142999E-02
BRION: g(F)= 0.221E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.81
eig: 19.250 15.373 8.226 7.312 7.312 4.452 4.452 1.510 1.415 0.897
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204568517389E+03 -0.10678E-02 -0.46614E-01 144 0.251E+00 0.184E-01
DAV: 2 -0.204573208180E+03 -0.46908E-02 -0.42624E-02 162 0.348E-01 0.117E+00
DAV: 3 -0.204567186377E+03 0.60218E-02 -0.39684E-02 153 0.129E-01 0.217E-01
DAV: 4 -0.204569662556E+03 -0.24762E-02 -0.29239E-03 144 0.883E-02 0.364E-01
DAV: 5 -0.204568868277E+03 0.79428E-03 -0.16476E-03 144 0.768E-02 0.109E-01
DAV: 6 -0.204569143607E+03 -0.27533E-03 -0.46577E-04 180 0.669E-02 0.625E-02
DAV: 7 -0.204569156816E+03 -0.13209E-04 -0.13027E-04 144 0.382E-02 0.147E-02
DAV: 8 -0.204569167326E+03 -0.10510E-04 -0.55051E-05 135 0.180E-02 0.141E-02
DAV: 9 -0.204569165398E+03 0.19281E-05 -0.21570E-05 117 0.951E-03
65 F= -.20456917E+03 E0= -.20453211E+03 d E =-.172155E-02
BRION: g(F)= 0.225E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.36
eig: 19.734 20.354 9.616 9.616 10.691 2.288 2.288 1.323 1.183 0.897
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204573385904E+03 -0.42186E-02 -0.19902E+00 144 0.525E+00 0.383E-01
DAV: 2 -0.204592730064E+03 -0.19344E-01 -0.14835E-01 162 0.747E-01 0.232E+00
DAV: 3 -0.204570346818E+03 0.22383E-01 -0.15841E-01 153 0.288E-01 0.598E-01
DAV: 4 -0.204577781137E+03 -0.74343E-02 -0.17163E-02 144 0.173E-01 0.689E-01
DAV: 5 -0.204575523077E+03 0.22581E-02 -0.66480E-03 162 0.163E-01 0.235E-01
DAV: 6 -0.204576019902E+03 -0.49682E-03 -0.20136E-03 171 0.132E-01 0.125E-01
DAV: 7 -0.204576114860E+03 -0.94958E-04 -0.57473E-04 153 0.768E-02 0.329E-02
DAV: 8 -0.204576170934E+03 -0.56074E-04 -0.44765E-04 180 0.421E-02 0.434E-02
DAV: 9 -0.204576149571E+03 0.21363E-04 -0.18013E-04 144 0.239E-02 0.958E-03
DAV: 10 -0.204576155961E+03 -0.63897E-05 -0.86224E-06 126 0.111E-02
66 F= -.20457616E+03 E0= -.20453925E+03 d E =-.699056E-02
BRION: g(F)= 0.222E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.79
eig: 19.265 10.570 10.570 12.561 9.711 1.742 1.742 1.072 1.072 0.662
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204574030399E+03 0.21192E-02 -0.12625E-01 144 0.130E+00 0.904E-02
DAV: 2 -0.204574917136E+03 -0.88674E-03 -0.83828E-03 153 0.187E-01 0.456E-01
DAV: 3 -0.204573709242E+03 0.12079E-02 -0.91705E-03 162 0.769E-02 0.170E-01
DAV: 4 -0.204574294056E+03 -0.58481E-03 -0.15387E-03 153 0.386E-02 0.151E-01
DAV: 5 -0.204574186474E+03 0.10758E-03 -0.34858E-04 126 0.336E-02 0.385E-02
DAV: 6 -0.204574235437E+03 -0.48963E-04 -0.90591E-05 135 0.299E-02 0.404E-02
DAV: 7 -0.204574225397E+03 0.10040E-04 -0.43924E-05 108 0.220E-02 0.601E-03
DAV: 8 -0.204574232002E+03 -0.66050E-05 -0.14103E-05 126 0.107E-02
67 F= -.20457423E+03 E0= -.20453723E+03 d E =0.192396E-02
BRION: g(F)= 0.221E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.19
eig: 12.400 12.400 11.978 9.873 6.919 2.296 1.331 1.331 1.536 0.767
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204562139754E+03 0.12086E-01 -0.24046E+00 144 0.568E+00 0.435E-01
DAV: 2 -0.204588056116E+03 -0.25916E-01 -0.26359E-01 153 0.842E-01 0.255E+00
DAV: 3 -0.204559176416E+03 0.28880E-01 -0.27374E-01 153 0.368E-01 0.761E-01
DAV: 4 -0.204567293086E+03 -0.81167E-02 -0.23883E-02 153 0.185E-01 0.643E-01
DAV: 5 -0.204565465749E+03 0.18273E-02 -0.51894E-03 162 0.170E-01 0.213E-01
DAV: 6 -0.204565846786E+03 -0.38104E-03 -0.25704E-03 189 0.138E-01 0.148E-01
DAV: 7 -0.204565855294E+03 -0.85080E-05 -0.70263E-04 180 0.876E-02 0.243E-02
DAV: 8 -0.204565916233E+03 -0.60939E-04 -0.11233E-04 180 0.354E-02 0.153E-02
DAV: 9 -0.204565918753E+03 -0.25207E-05 -0.39708E-05 126 0.136E-02
68 F= -.20456592E+03 E0= -.20452869E+03 d E =0.831325E-02
BRION: g(F)= 0.219E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.80
eig: 14.741 14.741 15.169 12.225 4.912 2.086 1.411 1.411 1.434 1.434
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204568638366E+03 -0.27221E-02 -0.42369E-01 144 0.241E+00 0.176E-01
DAV: 2 -0.204572824724E+03 -0.41864E-02 -0.36538E-02 171 0.344E-01 0.108E+00
DAV: 3 -0.204567419807E+03 0.54049E-02 -0.38612E-02 162 0.140E-01 0.285E-01
DAV: 4 -0.204569510360E+03 -0.20906E-02 -0.36001E-03 153 0.804E-02 0.300E-01
DAV: 5 -0.204569070871E+03 0.43949E-03 -0.11997E-03 162 0.739E-02 0.106E-01
DAV: 6 -0.204569206382E+03 -0.13551E-03 -0.37571E-04 171 0.588E-02 0.592E-02
DAV: 7 -0.204569235292E+03 -0.28910E-04 -0.12028E-04 153 0.348E-02 0.130E-02
DAV: 8 -0.204569251004E+03 -0.15713E-04 -0.72887E-05 153 0.185E-02 0.182E-02
DAV: 9 -0.204569247498E+03 0.35067E-05 -0.30922E-05 117 0.105E-02
69 F= -.20456925E+03 E0= -.20453204E+03 d E =-.332874E-02
BRION: g(F)= 0.205E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.45
eig: 10.317 10.317 7.744 7.744 6.193 1.970 1.970 0.589 0.589 1.296
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204566594535E+03 0.26565E-02 -0.19717E-01 144 0.160E+00 0.104E-01
DAV: 2 -0.204567442217E+03 -0.84768E-03 -0.79355E-03 171 0.229E-01 0.380E-01
DAV: 3 -0.204566568612E+03 0.87361E-03 -0.72443E-03 162 0.839E-02 0.197E-01
DAV: 4 -0.204567110181E+03 -0.54157E-03 -0.33958E-03 162 0.418E-02 0.236E-01
DAV: 5 -0.204566863907E+03 0.24627E-03 -0.10941E-03 135 0.375E-02 0.464E-02
DAV: 6 -0.204566946731E+03 -0.82824E-04 -0.39999E-04 162 0.365E-02 0.449E-02
DAV: 7 -0.204566934403E+03 0.12329E-04 -0.16991E-04 126 0.264E-02 0.706E-03
DAV: 8 -0.204566940533E+03 -0.61302E-05 -0.10658E-05 117 0.115E-02
70 F= -.20456694E+03 E0= -.20452962E+03 d E =0.230696E-02
BRION: g(F)= 0.215E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.11
eig: 7.899 7.899 6.753 6.753 5.025 5.025 1.753 1.329 1.329 0.884
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204568462571E+03 -0.15282E-02 -0.32815E-01 144 0.212E+00 0.157E-01
DAV: 2 -0.204571378975E+03 -0.29164E-02 -0.26571E-02 171 0.288E-01 0.920E-01
DAV: 3 -0.204567602615E+03 0.37764E-02 -0.27016E-02 162 0.104E-01 0.209E-01
DAV: 4 -0.204569165639E+03 -0.15630E-02 -0.18280E-03 144 0.829E-02 0.284E-01
DAV: 5 -0.204568662887E+03 0.50275E-03 -0.11122E-03 153 0.632E-02 0.122E-01
DAV: 6 -0.204568808694E+03 -0.14581E-03 -0.62857E-04 171 0.578E-02 0.606E-02
DAV: 7 -0.204568837828E+03 -0.29134E-04 -0.12439E-04 162 0.318E-02 0.131E-02
DAV: 8 -0.204568851367E+03 -0.13539E-04 -0.46868E-05 117 0.153E-02 0.144E-02
DAV: 9 -0.204568849816E+03 0.15511E-05 -0.17994E-05 117 0.981E-03
71 F= -.20456885E+03 E0= -.20453146E+03 d E =-.190928E-02
BRION: g(F)= 0.212E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.11
eig: 11.811 11.811 6.230 3.939 3.939 2.551 0.859 0.859 1.083 1.083
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204564505175E+03 0.43462E-02 -0.14918E+01 144 0.142E+01 0.952E-01
DAV: 2 -0.204654699704E+03 -0.90195E-01 -0.62376E-01 162 0.202E+00 0.436E+00
DAV: 3 -0.204578610511E+03 0.76089E-01 -0.75670E-01 144 0.682E-01 0.176E+00
DAV: 4 -0.204600322710E+03 -0.21712E-01 -0.16070E-01 153 0.410E-01 0.184E+00
DAV: 5 -0.204584127948E+03 0.16195E-01 -0.57714E-02 153 0.378E-01 0.456E-01
DAV: 6 -0.204588377912E+03 -0.42500E-02 -0.13036E-02 171 0.314E-01 0.353E-01
DAV: 7 -0.204587629548E+03 0.74836E-03 -0.31844E-03 153 0.205E-01 0.797E-02
DAV: 8 -0.204587942170E+03 -0.31262E-03 -0.15505E-03 198 0.103E-01 0.710E-02
DAV: 9 -0.204587945075E+03 -0.29051E-05 -0.49939E-04 180 0.440E-02 0.342E-02
DAV: 10 -0.204587949083E+03 -0.40084E-05 -0.44638E-05 162 0.215E-02
72 F= -.20458795E+03 E0= -.20455121E+03 d E =-.190993E-01
BRION: g(F)= 0.194E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.73
eig: 12.783 12.783 10.202 4.404 4.404 3.317 1.090 1.090 1.489 1.489
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204581464402E+03 0.64807E-02 -0.99991E-01 144 0.360E+00 0.233E-01
DAV: 2 -0.204586107483E+03 -0.46431E-02 -0.46651E-02 162 0.519E-01 0.933E-01
DAV: 3 -0.204581923800E+03 0.41837E-02 -0.44838E-02 162 0.177E-01 0.426E-01
DAV: 4 -0.204584246408E+03 -0.23226E-02 -0.13453E-02 162 0.962E-02 0.502E-01
DAV: 5 -0.204582892115E+03 0.13543E-02 -0.39062E-03 153 0.832E-02 0.771E-02
DAV: 6 -0.204583351222E+03 -0.45911E-03 -0.58811E-04 153 0.733E-02 0.102E-01
DAV: 7 -0.204583248125E+03 0.10310E-03 -0.43374E-04 153 0.549E-02 0.251E-02
DAV: 8 -0.204583297758E+03 -0.49633E-04 -0.44609E-05 171 0.231E-02 0.106E-02
DAV: 9 -0.204583299696E+03 -0.19374E-05 -0.19407E-05 126 0.938E-03
73 F= -.20458330E+03 E0= -.20454622E+03 d E =0.464939E-02
BRION: g(F)= 0.192E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.92
eig: 13.253 13.253 9.296 9.296 3.439 3.439 1.436 1.436 0.808 0.808
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204584890959E+03 -0.15932E-02 -0.23829E-01 144 0.179E+00 0.139E-01
DAV: 2 -0.204587509125E+03 -0.26182E-02 -0.24412E-02 171 0.257E-01 0.863E-01
DAV: 3 -0.204583872665E+03 0.36365E-02 -0.26322E-02 153 0.112E-01 0.244E-01
DAV: 4 -0.204585322670E+03 -0.14500E-02 -0.26254E-03 153 0.626E-02 0.219E-01
DAV: 5 -0.204585133995E+03 0.18867E-03 -0.73141E-04 162 0.569E-02 0.832E-02
DAV: 6 -0.204585192803E+03 -0.58807E-04 -0.61944E-04 144 0.471E-02 0.450E-02
DAV: 7 -0.204585208110E+03 -0.15307E-04 -0.94888E-05 135 0.279E-02 0.122E-02
DAV: 8 -0.204585216478E+03 -0.83678E-05 -0.32879E-05 126 0.153E-02
74 F= -.20458522E+03 E0= -.20454824E+03 d E =-.191678E-02
BRION: g(F)= 0.210E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.23
eig: 13.255 13.255 6.206 6.206 1.954 1.458 1.458 1.141 0.325 0.990
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204589034306E+03 -0.38262E-02 -0.32318E+00 144 0.661E+00 0.451E-01
DAV: 2 -0.204610769215E+03 -0.21735E-01 -0.17275E-01 171 0.940E-01 0.229E+00
DAV: 3 -0.204588843058E+03 0.21926E-01 -0.19607E-01 144 0.335E-01 0.825E-01
DAV: 4 -0.204596403005E+03 -0.75599E-02 -0.32794E-02 162 0.198E-01 0.819E-01
DAV: 5 -0.204593028787E+03 0.33742E-02 -0.88230E-03 153 0.174E-01 0.227E-01
DAV: 6 -0.204594058063E+03 -0.10293E-02 -0.25290E-03 171 0.146E-01 0.184E-01
DAV: 7 -0.204593930017E+03 0.12805E-03 -0.94568E-04 153 0.992E-02 0.351E-02
DAV: 8 -0.204594048893E+03 -0.11888E-03 -0.18708E-04 180 0.452E-02 0.163E-02
DAV: 9 -0.204594055437E+03 -0.65440E-05 -0.11500E-05 126 0.132E-02
75 F= -.20459406E+03 E0= -.20455736E+03 d E =-.883896E-02
BRION: g(F)= 0.182E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.73
eig: 13.784 13.784 7.874 6.239 6.239 0.899 0.899 1.286 1.286 0.088
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204592386616E+03 0.16623E-02 -0.16900E-01 144 0.151E+00 0.106E-01
DAV: 2 -0.204593552370E+03 -0.11658E-02 -0.13850E-02 162 0.205E-01 0.569E-01
DAV: 3 -0.204591991315E+03 0.15611E-02 -0.13269E-02 162 0.706E-02 0.136E-01
DAV: 4 -0.204592712056E+03 -0.72074E-03 -0.11687E-03 180 0.593E-02 0.173E-01
DAV: 5 -0.204592557268E+03 0.15479E-03 -0.50564E-04 171 0.464E-02 0.101E-01
DAV: 6 -0.204592558871E+03 -0.16033E-05 -0.40813E-04 144 0.440E-02 0.327E-02
DAV: 7 -0.204592594605E+03 -0.35734E-04 -0.56446E-05 153 0.273E-02 0.197E-02
DAV: 8 -0.204592592629E+03 0.19760E-05 -0.46165E-05 117 0.146E-02
76 F= -.20459259E+03 E0= -.20455579E+03 d E =0.146281E-02
BRION: g(F)= 0.202E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.13
eig: 11.890 11.890 6.937 4.416 4.416 0.886 0.886 1.086 1.086 0.908
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204596588666E+03 -0.39941E-02 -0.17086E+00 144 0.482E+00 0.342E-01
DAV: 2 -0.204610569463E+03 -0.13981E-01 -0.11773E-01 162 0.688E-01 0.191E+00
DAV: 3 -0.204594865921E+03 0.15704E-01 -0.12774E-01 153 0.259E-01 0.584E-01
DAV: 4 -0.204600572731E+03 -0.57068E-02 -0.15886E-02 153 0.149E-01 0.620E-01
DAV: 5 -0.204598480507E+03 0.20922E-02 -0.42649E-03 144 0.127E-01 0.145E-01
DAV: 6 -0.204599355422E+03 -0.87492E-03 -0.17924E-03 207 0.112E-01 0.163E-01
DAV: 7 -0.204599144668E+03 0.21075E-03 -0.95178E-04 189 0.830E-02 0.271E-02
DAV: 8 -0.204599247334E+03 -0.10267E-03 -0.16603E-04 171 0.351E-02 0.263E-02
DAV: 9 -0.204599241603E+03 0.57315E-05 -0.67675E-05 117 0.160E-02
77 F= -.20459924E+03 E0= -.20456270E+03 d E =-.664897E-02
BRION: g(F)= 0.190E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.50
eig: 13.050 13.050 9.545 4.522 4.522 1.418 0.141 0.746 0.746 0.441
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204598477554E+03 0.76978E-03 -0.41388E-02 153 0.728E-01 0.571E-02
DAV: 2 -0.204599104203E+03 -0.62665E-03 -0.72141E-03 162 0.112E-01 0.435E-01
DAV: 3 -0.204598126795E+03 0.97741E-03 -0.68504E-03 162 0.470E-02 0.734E-02
DAV: 4 -0.204598566277E+03 -0.43948E-03 -0.32424E-04 153 0.301E-02 0.949E-02
DAV: 5 -0.204598522617E+03 0.43660E-04 -0.10195E-04 126 0.243E-02 0.330E-02
DAV: 6 -0.204598542550E+03 -0.19933E-04 -0.88778E-05 135 0.202E-02 0.158E-02
DAV: 7 -0.204598547430E+03 -0.48803E-05 -0.11580E-05 126 0.130E-02
78 F= -.20459855E+03 E0= -.20456202E+03 d E =0.694172E-03
BRION: g(F)= 0.196E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.06
eig: 12.161 12.161 5.540 4.483 4.483 1.615 0.981 0.981 0.927 0.927
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204600703643E+03 -0.21611E-02 -0.27531E-01 144 0.193E+00 0.133E-01
DAV: 2 -0.204602681009E+03 -0.19774E-02 -0.18108E-02 162 0.279E-01 0.694E-01
DAV: 3 -0.204600153041E+03 0.25280E-02 -0.20114E-02 153 0.111E-01 0.253E-01
DAV: 4 -0.204601257312E+03 -0.11043E-02 -0.30763E-03 153 0.610E-02 0.219E-01
DAV: 5 -0.204601053852E+03 0.20346E-03 -0.72488E-04 144 0.540E-02 0.812E-02
DAV: 6 -0.204601102923E+03 -0.49071E-04 -0.21206E-04 153 0.438E-02 0.454E-02
DAV: 7 -0.204601124991E+03 -0.22068E-04 -0.78308E-05 135 0.271E-02 0.119E-02
DAV: 8 -0.204601134352E+03 -0.93605E-05 -0.53918E-05 117 0.150E-02
79 F= -.20460113E+03 E0= -.20456477E+03 d E =-.258692E-02
BRION: g(F)= 0.186E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.15
eig: 11.715 11.715 6.864 4.274 4.274 1.423 1.423 1.065 1.065 0.950
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204596407582E+03 0.47174E-02 -0.65368E-01 144 0.300E+00 0.224E-01
DAV: 2 -0.204603323311E+03 -0.69157E-02 -0.74139E-02 144 0.434E-01 0.138E+00
DAV: 3 -0.204594648312E+03 0.86750E-02 -0.78708E-02 153 0.181E-01 0.370E-01
DAV: 4 -0.204597754172E+03 -0.31059E-02 -0.55122E-03 153 0.101E-01 0.354E-01
DAV: 5 -0.204597127980E+03 0.62619E-03 -0.15029E-03 153 0.889E-02 0.119E-01
DAV: 6 -0.204597305144E+03 -0.17716E-03 -0.59545E-04 180 0.725E-02 0.834E-02
DAV: 7 -0.204597326973E+03 -0.21829E-04 -0.21031E-04 162 0.461E-02 0.124E-02
DAV: 8 -0.204597352966E+03 -0.25993E-04 -0.28901E-05 153 0.194E-02 0.657E-03
DAV: 9 -0.204597353774E+03 -0.80791E-06 -0.24036E-06 117 0.641E-03
80 F= -.20459735E+03 E0= -.20456083E+03 d E =0.378058E-02
BRION: g(F)= 0.188E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.16
eig: 12.628 12.628 6.349 3.624 3.624 1.223 0.818 0.818 0.137 1.109
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204600986393E+03 -0.36334E-02 -0.19788E+00 144 0.524E+00 0.383E-01
DAV: 2 -0.204620059462E+03 -0.19073E-01 -0.15524E-01 144 0.743E-01 0.230E+00
DAV: 3 -0.204597869866E+03 0.22190E-01 -0.16723E-01 153 0.292E-01 0.612E-01
DAV: 4 -0.204605222506E+03 -0.73526E-02 -0.17489E-02 144 0.171E-01 0.676E-01
DAV: 5 -0.204603102240E+03 0.21203E-02 -0.60778E-03 162 0.161E-01 0.240E-01
DAV: 6 -0.204603550059E+03 -0.44782E-03 -0.20058E-03 171 0.131E-01 0.127E-01
DAV: 7 -0.204603655691E+03 -0.10563E-03 -0.73410E-04 162 0.797E-02 0.445E-02
DAV: 8 -0.204603700096E+03 -0.44405E-04 -0.62369E-04 180 0.470E-02 0.412E-02
DAV: 9 -0.204603685261E+03 0.14835E-04 -0.15673E-04 135 0.246E-02 0.905E-03
DAV: 10 -0.204603690710E+03 -0.54496E-05 -0.81651E-06 135 0.110E-02
81 F= -.20460369E+03 E0= -.20456734E+03 d E =-.633694E-02
BRION: g(F)= 0.188E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.44
eig: 13.679 13.679 6.664 4.171 4.171 1.148 0.810 0.810 1.367 1.367
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204604910449E+03 -0.12252E-02 -0.23543E-01 144 0.180E+00 0.137E-01
DAV: 2 -0.204607929354E+03 -0.30189E-02 -0.29170E-02 162 0.263E-01 0.949E-01
DAV: 3 -0.204603670266E+03 0.42591E-02 -0.28764E-02 153 0.111E-01 0.188E-01
DAV: 4 -0.204605379757E+03 -0.17095E-02 -0.16962E-03 144 0.644E-02 0.233E-01
DAV: 5 -0.204605134830E+03 0.24493E-03 -0.66288E-04 144 0.561E-02 0.719E-02
DAV: 6 -0.204605230468E+03 -0.95637E-04 -0.26408E-04 180 0.465E-02 0.472E-02
DAV: 7 -0.204605238985E+03 -0.85174E-05 -0.68069E-05 135 0.278E-02
82 F= -.20460524E+03 E0= -.20456894E+03 d E =-.154828E-02
BRION: g(F)= 0.182E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.07
eig: 17.516 17.516 5.160 5.575 5.575 1.395 0.846 0.846 1.425 1.425
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204608199979E+03 -0.29695E-02 -0.10429E+00 144 0.380E+00 0.279E-01
DAV: 2 -0.204618305146E+03 -0.10105E-01 -0.90043E-02 171 0.540E-01 0.168E+00
DAV: 3 -0.204606007732E+03 0.12297E-01 -0.94603E-02 153 0.208E-01 0.432E-01
DAV: 4 -0.204610528187E+03 -0.45205E-02 -0.87022E-03 144 0.128E-01 0.501E-01
DAV: 5 -0.204609277231E+03 0.12510E-02 -0.32042E-03 162 0.117E-01 0.171E-01
DAV: 6 -0.204609612177E+03 -0.33495E-03 -0.11384E-03 171 0.958E-02 0.980E-02
DAV: 7 -0.204609661512E+03 -0.49335E-04 -0.29567E-04 162 0.572E-02 0.182E-02
DAV: 8 -0.204609693093E+03 -0.31581E-04 -0.52053E-05 162 0.241E-02 0.105E-02
DAV: 9 -0.204609694306E+03 -0.12134E-05 -0.16041E-05 126 0.934E-03
83 F= -.20460969E+03 E0= -.20457351E+03 d E =-.445532E-02
BRION: g(F)= 0.175E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.72
eig: 19.408 19.408 7.450 7.450 6.365 2.249 2.249 0.473 0.473 1.213
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204613031833E+03 -0.33387E-02 -0.16282E+00 144 0.473E+00 0.348E-01
DAV: 2 -0.204628961091E+03 -0.15929E-01 -0.13338E-01 171 0.681E-01 0.208E+00
DAV: 3 -0.204610310109E+03 0.18651E-01 -0.14678E-01 153 0.271E-01 0.596E-01
DAV: 4 -0.204616420673E+03 -0.61106E-02 -0.15391E-02 153 0.152E-01 0.571E-01
DAV: 5 -0.204614947352E+03 0.14733E-02 -0.41752E-03 153 0.138E-01 0.189E-01
DAV: 6 -0.204615374955E+03 -0.42760E-03 -0.15556E-03 180 0.114E-01 0.131E-01
DAV: 7 -0.204615381199E+03 -0.62440E-05 -0.49140E-04 171 0.714E-02 0.237E-02
DAV: 8 -0.204615444553E+03 -0.63354E-04 -0.86732E-05 180 0.309E-02 0.126E-02
DAV: 9 -0.204615447607E+03 -0.30537E-05 -0.18994E-05 126 0.103E-02
84 F= -.20461545E+03 E0= -.20457949E+03 d E =-.575330E-02
BRION: g(F)= 0.174E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.53
eig: 24.291 24.291 8.546 8.546 6.872 2.301 2.301 0.461 0.461 1.078
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204618817255E+03 -0.33727E-02 -0.86388E-01 144 0.339E+00 0.247E-01
DAV: 2 -0.204626404753E+03 -0.75875E-02 -0.67587E-02 162 0.496E-01 0.139E+00
DAV: 3 -0.204617449258E+03 0.89555E-02 -0.75188E-02 153 0.202E-01 0.458E-01
DAV: 4 -0.204620658267E+03 -0.32090E-02 -0.94409E-03 153 0.106E-01 0.395E-01
DAV: 5 -0.204619962469E+03 0.69580E-03 -0.19740E-03 153 0.945E-02 0.121E-01
DAV: 6 -0.204620219719E+03 -0.25725E-03 -0.80272E-04 189 0.785E-02 0.975E-02
DAV: 7 -0.204620211512E+03 0.82075E-05 -0.29419E-04 162 0.549E-02 0.280E-02
DAV: 8 -0.204620248673E+03 -0.37161E-04 -0.27755E-04 180 0.332E-02 0.303E-02
DAV: 9 -0.204620239549E+03 0.91242E-05 -0.78021E-05 117 0.172E-02
85 F= -.20462024E+03 E0= -.20458460E+03 d E =-.479194E-02
BRION: g(F)= 0.176E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.55
eig: 25.407 25.407 7.999 7.999 6.566 2.375 2.375 1.068 1.068 0.981
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204619992215E+03 0.25646E-03 -0.13981E-02 171 0.443E-01 0.331E-02
DAV: 2 -0.204620157756E+03 -0.16554E-03 -0.18164E-03 162 0.671E-02 0.218E-01
DAV: 3 -0.204619869515E+03 0.28824E-03 -0.18141E-03 153 0.276E-02 0.462E-02
DAV: 4 -0.204620012330E+03 -0.14282E-03 -0.90956E-05 117 0.213E-02 0.351E-02
DAV: 5 -0.204620019367E+03 -0.70363E-05 -0.44484E-05 108 0.149E-02
86 F= -.20462002E+03 E0= -.20458418E+03 d E =0.220182E-03
BRION: g(F)= 0.176E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.22
eig: 23.796 23.796 7.449 6.110 6.110 2.864 1.740 1.740 0.426 0.090
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204620041918E+03 -0.29587E-04 -0.92966E-05 153 0.338E-02 0.679E-03
DAV: 2 -0.204620052956E+03 -0.11038E-04 -0.13319E-05 126 0.927E-03 0.219E-02
DAV: 3 -0.204620050243E+03 0.27131E-05 -0.23848E-05 117 0.458E-03
87 F= -.20462005E+03 E0= -.20458443E+03 d E =-.308765E-04
BRION: g(F)= 0.174E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.81
eig: 21.656 21.656 12.484 3.193 3.193 2.157 1.513 1.273 1.273 0.688
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204621189260E+03 -0.11363E-02 -0.55411E-02 144 0.859E-01 0.570E-02
DAV: 2 -0.204621423625E+03 -0.23437E-03 -0.21015E-03 162 0.123E-01 0.194E-01
DAV: 3 -0.204621266943E+03 0.15668E-03 -0.23474E-03 162 0.353E-02 0.128E-01
DAV: 4 -0.204621282421E+03 -0.15477E-04 -0.88659E-04 135 0.331E-02 0.948E-02
DAV: 5 -0.204621269203E+03 0.13218E-04 -0.32114E-04 135 0.279E-02 0.632E-02
DAV: 6 -0.204621265952E+03 0.32504E-05 -0.89749E-05 117 0.221E-02
88 F= -.20462127E+03 E0= -.20458574E+03 d E =-.121571E-02
BRION: g(F)= 0.182E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.26
eig: 22.279 22.279 17.441 3.561 2.987 2.987 0.833 0.833 1.314 1.314
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204621442124E+03 -0.17292E-03 -0.34248E-03 162 0.205E-01 0.209E-02
DAV: 2 -0.204621466394E+03 -0.24270E-04 -0.33436E-04 162 0.420E-02 0.444E-02
DAV: 3 -0.204621446645E+03 0.19749E-04 -0.16035E-04 117 0.220E-02 0.358E-02
DAV: 4 -0.204621446946E+03 -0.30092E-06 -0.36803E-05 108 0.109E-02
89 F= -.20462145E+03 E0= -.20458587E+03 d E =-.180994E-03
BRION: g(F)= 0.176E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.08
eig: 24.256 24.256 11.827 2.512 2.512 2.384 2.384 1.368 1.368 0.589
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204618741480E+03 0.27052E-02 -0.35380E-01 144 0.220E+00 0.139E-01
DAV: 2 -0.204619885943E+03 -0.11445E-02 -0.98802E-03 153 0.303E-01 0.387E-01
DAV: 3 -0.204618946396E+03 0.93955E-03 -0.67961E-03 153 0.102E-01 0.235E-01
DAV: 4 -0.204619804106E+03 -0.85771E-03 -0.86162E-03 162 0.543E-02 0.412E-01
DAV: 5 -0.204619051922E+03 0.75218E-03 -0.48276E-03 153 0.433E-02 0.702E-02
DAV: 6 -0.204619327496E+03 -0.27557E-03 -0.55808E-04 171 0.511E-02 0.752E-02
DAV: 7 -0.204619265260E+03 0.62236E-04 -0.30279E-04 153 0.387E-02 0.161E-02
DAV: 8 -0.204619295814E+03 -0.30554E-04 -0.61069E-05 144 0.198E-02 0.174E-02
DAV: 9 -0.204619292982E+03 0.28314E-05 -0.23605E-05 108 0.110E-02
90 F= -.20461929E+03 E0= -.20458367E+03 d E =0.215396E-02
BRION: g(F)= 0.183E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.89
eig: 24.382 24.382 9.133 3.377 1.809 2.178 2.178 1.721 0.614 1.178
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204619090466E+03 0.20535E-03 -0.10128E-02 162 0.368E-01 0.242E-02
DAV: 2 -0.204619133470E+03 -0.43004E-04 -0.27786E-04 153 0.533E-02 0.747E-02
DAV: 3 -0.204619085778E+03 0.47691E-04 -0.78825E-05 117 0.190E-02 0.242E-02
DAV: 4 -0.204619110395E+03 -0.24616E-04 -0.36828E-05 99 0.125E-02 0.286E-02
DAV: 5 -0.204619107385E+03 0.30093E-05 -0.79991E-05 99 0.689E-03
91 F= -.20461911E+03 E0= -.20458349E+03 d E =0.185597E-03
BRION: g(F)= 0.180E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.03
eig: 19.050 19.050 7.884 2.619 2.120 2.120 1.703 1.258 1.185 0.796
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204622236549E+03 -0.31262E-02 -0.21853E+00 144 0.549E+00 0.386E-01
DAV: 2 -0.204638952042E+03 -0.16715E-01 -0.15054E-01 162 0.774E-01 0.208E+00
DAV: 3 -0.204620579046E+03 0.18373E-01 -0.16100E-01 153 0.281E-01 0.632E-01
DAV: 4 -0.204627438675E+03 -0.68596E-02 -0.19482E-02 153 0.172E-01 0.732E-01
DAV: 5 -0.204624634971E+03 0.28037E-02 -0.65611E-03 153 0.158E-01 0.226E-01
DAV: 6 -0.204625377175E+03 -0.74220E-03 -0.20479E-03 171 0.132E-01 0.150E-01
DAV: 7 -0.204625398314E+03 -0.21139E-04 -0.64947E-04 162 0.832E-02 0.279E-02
DAV: 8 -0.204625478416E+03 -0.80103E-04 -0.17849E-04 180 0.376E-02 0.235E-02
DAV: 9 -0.204625475809E+03 0.26069E-05 -0.65886E-05 117 0.154E-02
92 F= -.20462548E+03 E0= -.20459015E+03 d E =-.636842E-02
BRION: g(F)= 0.182E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.17
eig: 25.711 25.711 7.179 3.903 3.903 2.739 1.288 1.288 1.635 1.635
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204617787686E+03 0.76907E-02 -0.17623E+00 144 0.493E+00 0.372E-01
DAV: 2 -0.204637665459E+03 -0.19878E-01 -0.21447E-01 153 0.710E-01 0.231E+00
DAV: 3 -0.204614366352E+03 0.23299E-01 -0.21385E-01 153 0.297E-01 0.578E-01
DAV: 4 -0.204621288848E+03 -0.69225E-02 -0.13166E-02 153 0.164E-01 0.561E-01
DAV: 5 -0.204619793775E+03 0.14951E-02 -0.32184E-03 153 0.145E-01 0.175E-01
DAV: 6 -0.204620265824E+03 -0.47205E-03 -0.16112E-03 180 0.122E-01 0.153E-01
DAV: 7 -0.204620178018E+03 0.87806E-04 -0.66158E-04 180 0.817E-02 0.245E-02
DAV: 8 -0.204620267949E+03 -0.89931E-04 -0.29966E-04 162 0.395E-02 0.346E-02
DAV: 9 -0.204620253515E+03 0.14434E-04 -0.12003E-04 117 0.202E-02 0.933E-03
DAV: 10 -0.204620257823E+03 -0.43081E-05 -0.87991E-06 126 0.110E-02
93 F= -.20462026E+03 E0= -.20458472E+03 d E =0.521799E-02
BRION: g(F)= 0.202E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.55
eig: 29.086 29.086 6.449 3.880 3.880 2.229 1.898 1.898 1.940 0.130
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204616137184E+03 0.41163E-02 -0.69668E-01 144 0.310E+00 0.252E-01
DAV: 2 -0.204627102667E+03 -0.10965E-01 -0.11181E-01 162 0.460E-01 0.174E+00
DAV: 3 -0.204612698381E+03 0.14404E-01 -0.11878E-01 162 0.235E-01 0.448E-01
DAV: 4 -0.204617007427E+03 -0.43090E-02 -0.73036E-03 153 0.110E-01 0.293E-01
DAV: 5 -0.204616888269E+03 0.11916E-03 -0.11593E-03 153 0.858E-02 0.104E-01
DAV: 6 -0.204617026239E+03 -0.13797E-03 -0.66190E-04 171 0.751E-02 0.107E-01
DAV: 7 -0.204616950783E+03 0.75456E-04 -0.32180E-04 171 0.533E-02 0.142E-02
DAV: 8 -0.204616998858E+03 -0.48074E-04 -0.58622E-05 171 0.227E-02 0.127E-02
DAV: 9 -0.204616998492E+03 0.36550E-06 -0.18560E-05 126 0.879E-03
94 F= -.20461700E+03 E0= -.20458136E+03 d E =0.325933E-02
BRION: g(F)= 0.213E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 6.22
eig: 30.588 30.588 9.820 5.120 2.306 2.935 2.935 3.196 0.339 0.339
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204612284351E+03 0.47145E-02 -0.94390E-01 144 0.361E+00 0.333E-01
DAV: 2 -0.204636940997E+03 -0.24657E-01 -0.26158E-01 162 0.579E-01 0.259E+00
DAV: 3 -0.204605209263E+03 0.31732E-01 -0.25586E-01 153 0.351E-01 0.620E-01
DAV: 4 -0.204612826189E+03 -0.76169E-02 -0.12153E-02 153 0.150E-01 0.288E-01
DAV: 5 -0.204613196683E+03 -0.37049E-03 -0.14783E-03 144 0.918E-02 0.932E-02
DAV: 6 -0.204613385283E+03 -0.18860E-03 -0.20837E-03 180 0.831E-02 0.109E-01
DAV: 7 -0.204613254315E+03 0.13097E-03 -0.12299E-03 171 0.608E-02 0.191E-02
DAV: 8 -0.204613290902E+03 -0.36587E-04 -0.65834E-05 171 0.251E-02 0.184E-02
DAV: 9 -0.204613289340E+03 0.15614E-05 -0.17518E-05 126 0.125E-02
95 F= -.20461329E+03 E0= -.20457755E+03 d E =0.370915E-02
BRION: g(F)= 0.263E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.55
eig: 24.354 24.354 13.893 4.673 2.641 3.042 2.067 2.067 1.679 1.679
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204615295810E+03 -0.20049E-02 -0.38268E-01 144 0.225E+00 0.175E-01
DAV: 2 -0.204618575950E+03 -0.32801E-02 -0.15997E-02 162 0.372E-01 0.768E-01
DAV: 3 -0.204614706227E+03 0.38697E-02 -0.93614E-03 171 0.175E-01 0.197E-01
DAV: 4 -0.204616110687E+03 -0.14045E-02 -0.46983E-03 171 0.112E-01 0.276E-01
DAV: 5 -0.204615980123E+03 0.13056E-03 -0.65444E-03 171 0.547E-02 0.265E-01
DAV: 6 -0.204615810242E+03 0.16988E-03 -0.23388E-03 162 0.538E-02 0.565E-02
DAV: 7 -0.204615964749E+03 -0.15451E-03 -0.44614E-04 171 0.438E-02 0.529E-02
DAV: 8 -0.204615935530E+03 0.29219E-04 -0.32352E-04 144 0.316E-02 0.149E-02
DAV: 9 -0.204615946718E+03 -0.11189E-04 -0.18727E-05 117 0.135E-02 0.457E-03
DAV: 10 -0.204615947854E+03 -0.11357E-05 -0.27508E-06 135 0.664E-03
96 F= -.20461595E+03 E0= -.20458047E+03 d E =-.265851E-02
BRION: g(F)= 0.384E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.18
eig: 15.283 11.255 11.255 7.871 7.871 0.972 0.972 1.361 1.361 1.593
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204613206160E+03 0.27406E-02 -0.43249E-01 144 0.248E+00 0.275E-01
DAV: 2 -0.204633586898E+03 -0.20381E-01 -0.20698E-01 153 0.469E-01 0.234E+00
DAV: 3 -0.204605941983E+03 0.27645E-01 -0.20541E-01 153 0.340E-01 0.549E-01
DAV: 4 -0.204612965486E+03 -0.70235E-02 -0.10014E-02 153 0.135E-01 0.182E-01
DAV: 5 -0.204613576280E+03 -0.61079E-03 -0.10246E-03 153 0.795E-02 0.115E-01
DAV: 6 -0.204613485215E+03 0.91066E-04 -0.52019E-04 162 0.641E-02 0.598E-02
DAV: 7 -0.204613524545E+03 -0.39330E-04 -0.20529E-04 162 0.394E-02 0.299E-02
DAV: 8 -0.204613524949E+03 -0.40391E-06 -0.19220E-04 153 0.247E-02 0.177E-02
DAV: 9 -0.204613524479E+03 0.46981E-06 -0.35641E-05 126 0.134E-02
97 F= -.20461352E+03 E0= -.20457807E+03 d E =0.242338E-02
BRION: g(F)= 0.582E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.39
eig: 41.333 8.894 8.894 6.001 6.001 1.108 1.108 0.778 0.778 1.482
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204614568778E+03 -0.10438E-02 -0.12686E-01 162 0.131E+00