Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 C H O N F
POSCAR found : 5 types and 235 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 90 x 96 x 96...
creating 32 CUFFT plans with grid size 90 x 96 x 96...
creating 32 CUFFT plans with grid size 90 x 96 x 96...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.567262426837E+04 0.56726E+04 -0.40062E+05 1155 0.117E+03
DAV: 2 -0.105574134589E+04 -0.67284E+04 -0.65048E+04 1464 0.318E+02
DAV: 3 -0.166403594307E+04 -0.60829E+03 -0.60219E+03 1311 0.102E+02
DAV: 4 -0.167836247991E+04 -0.14327E+02 -0.14279E+02 1401 0.165E+01
DAV: 5 -0.167877013605E+04 -0.40766E+00 -0.40721E+00 1392 0.261E+00 0.672E+01
DAV: 6 -0.157894134291E+04 0.99829E+02 -0.26700E+02 1293 0.224E+01 0.364E+01
DAV: 7 -0.156408075372E+04 0.14861E+02 -0.93944E+01 1392 0.143E+01 0.204E+01
DAV: 8 -0.155984505576E+04 0.42357E+01 -0.34548E+01 1356 0.757E+00 0.107E+01
DAV: 9 -0.155938303232E+04 0.46202E+00 -0.14121E+01 1320 0.381E+00 0.844E+00
DAV: 10 -0.155937036012E+04 0.12672E-01 -0.19169E+01 1446 0.249E+00 0.461E+00
DAV: 11 -0.155918812919E+04 0.18223E+00 -0.21652E+00 1356 0.137E+00 0.296E+00
DAV: 12 -0.155904564418E+04 0.14249E+00 -0.10547E+00 1410 0.936E-01 0.267E+00
DAV: 13 -0.155890637216E+04 0.13927E+00 -0.74553E-01 1401 0.109E+00 0.175E+00
DAV: 14 -0.155890572921E+04 0.64295E-03 -0.49108E-01 1311 0.495E-01 0.117E+00
DAV: 15 -0.155891550042E+04 -0.97712E-02 -0.24339E-01 1437 0.396E-01 0.214E+00
DAV: 16 -0.155890403885E+04 0.11462E-01 -0.40887E-01 1473 0.416E-01 0.126E+00
DAV: 17 -0.155889991129E+04 0.41276E-02 -0.21404E-02 1266 0.245E-01 0.107E+00
DAV: 18 -0.155888914619E+04 0.10765E-01 -0.43262E-02 1356 0.193E-01 0.545E-01
DAV: 19 -0.155888765512E+04 0.14911E-02 -0.98620E-03 1293 0.132E-01 0.128E-01
DAV: 20 -0.155888903133E+04 -0.13762E-02 -0.93259E-03 1266 0.951E-02 0.414E-01
DAV: 21 -0.155888763670E+04 0.13946E-02 -0.12187E-02 1284 0.796E-02 0.699E-02
DAV: 22 -0.155888775119E+04 -0.11450E-03 -0.64956E-04 1284 0.372E-02 0.217E-02
DAV: 23 -0.155888776059E+04 -0.93936E-05 -0.13466E-04 1248 0.145E-02 0.361E-02
DAV: 24 -0.155888775745E+04 0.31351E-05 -0.12275E-04 852 0.103E-02 0.196E-02
DAV: 25 -0.155888775874E+04 -0.12829E-05 -0.30603E-05 852 0.617E-03
1 F= -.15588878E+04 E0= -.15588642E+04 d E =-.155889E+04
BRION: g(F)= 0.127E+01 g(S)= 0.274E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155767677956E+04 0.12110E+01 -0.25275E+02 1158 0.243E+01 0.646E+00
DAV: 2 -0.155808255814E+04 -0.40578E+00 -0.10834E+01 1347 0.442E+00 0.455E+00
DAV: 3 -0.155821421580E+04 -0.13166E+00 -0.60231E+00 1482 0.171E+00 0.400E+00
DAV: 4 -0.155804374895E+04 0.17047E+00 -0.17775E+00 1365 0.105E+00 0.350E+00
DAV: 5 -0.155790858385E+04 0.13517E+00 -0.12836E+00 1410 0.783E-01 0.251E+00
DAV: 6 -0.155794188971E+04 -0.33306E-01 -0.12716E+00 1392 0.808E-01 0.345E+00
DAV: 7 -0.155788973548E+04 0.52154E-01 -0.74435E-01 1383 0.590E-01 0.312E+00
DAV: 8 -0.155784204238E+04 0.47693E-01 -0.63937E-01 1464 0.445E-01 0.977E-01
DAV: 9 -0.155785370389E+04 -0.11662E-01 -0.67931E-02 1275 0.272E-01 0.108E+00
DAV: 10 -0.155784223167E+04 0.11472E-01 -0.28241E-02 1293 0.195E-01 0.161E-01
DAV: 11 -0.155784342320E+04 -0.11915E-02 -0.28603E-03 1284 0.817E-02 0.201E-01
DAV: 12 -0.155784336832E+04 0.54879E-04 -0.49043E-03 1419 0.496E-02 0.157E-01
DAV: 13 -0.155784332598E+04 0.42341E-04 -0.15451E-03 1284 0.460E-02 0.331E-02
DAV: 14 -0.155784337981E+04 -0.53829E-04 -0.16659E-04 1293 0.216E-02 0.166E-02
DAV: 15 -0.155784342302E+04 -0.43212E-04 -0.68274E-05 1041 0.125E-02 0.339E-02
DAV: 16 -0.155784344933E+04 -0.26302E-04 -0.99045E-05 978 0.143E-02 0.129E-02
DAV: 17 -0.155784345699E+04 -0.76685E-05 -0.13001E-05 888 0.702E-03
2 F= -.15578435E+04 E0= -.15578173E+04 d E =0.104430E+01
BRION: g(F)= 0.151E+02 g(S)= 0.976E-01 retain N= 1 mean eig= 0.57
eig: 0.572
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155907670608E+04 -0.12333E+01 -0.12190E+02 1155 0.148E+01 0.384E+00
DAV: 2 -0.155943928111E+04 -0.36258E+00 -0.47505E+00 1329 0.265E+00 0.264E+00
DAV: 3 -0.155951199059E+04 -0.72709E-01 -0.65957E-01 1410 0.971E-01 0.334E+00
DAV: 4 -0.155934976872E+04 0.16222E+00 -0.28269E-01 1419 0.653E-01 0.117E+00
DAV: 5 -0.155938083944E+04 -0.31071E-01 -0.52287E-01 1401 0.513E-01 0.212E+00
DAV: 6 -0.155933499353E+04 0.45846E-01 -0.42525E-01 1428 0.392E-01 0.742E-01
DAV: 7 -0.155933888827E+04 -0.38947E-02 -0.97277E-02 1293 0.204E-01 0.704E-01
DAV: 8 -0.155933424534E+04 0.46429E-02 -0.40911E-02 1284 0.133E-01 0.175E-01
DAV: 9 -0.155933450728E+04 -0.26194E-03 -0.60943E-03 1311 0.714E-02 0.183E-01
DAV: 10 -0.155933409630E+04 0.41098E-03 -0.36211E-03 1347 0.527E-02 0.698E-02
DAV: 11 -0.155933402581E+04 0.70487E-04 -0.37747E-04 1311 0.285E-02 0.296E-02
DAV: 12 -0.155933397488E+04 0.50934E-04 -0.87137E-05 1284 0.217E-02 0.164E-02
DAV: 13 -0.155933395485E+04 0.20025E-04 -0.36310E-05 1113 0.144E-02 0.836E-03
DAV: 14 -0.155933394381E+04 0.11042E-04 -0.11315E-05 825 0.110E-02 0.443E-03
DAV: 15 -0.155933394061E+04 0.32020E-05 -0.80397E-06 834 0.717E-03
3 F= -.15593339E+04 E0= -.15593096E+04 d E =-.149048E+01
BRION: g(F)= 0.153E+01 g(S)= 0.534E-01 retain N= 2 mean eig= 0.40
eig: 0.404 0.404
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155940092418E+04 -0.66980E-01 -0.21196E+01 1146 0.692E+00 0.121E+00
DAV: 2 -0.155947197546E+04 -0.71051E-01 -0.88009E-01 1347 0.119E+00 0.105E+00
DAV: 3 -0.155946843214E+04 0.35433E-02 -0.15228E-01 1383 0.317E-01 0.101E+00
DAV: 4 -0.155945985328E+04 0.85789E-02 -0.10633E-01 1383 0.220E-01 0.653E-01
DAV: 5 -0.155946522645E+04 -0.53732E-02 -0.71569E-02 1383 0.213E-01 0.112E+00
DAV: 6 -0.155945789590E+04 0.73306E-02 -0.50676E-02 1401 0.172E-01 0.577E-01
DAV: 7 -0.155945550897E+04 0.23869E-02 -0.11204E-02 1383 0.115E-01 0.155E-01
DAV: 8 -0.155945584574E+04 -0.33677E-03 -0.65231E-03 1302 0.684E-02 0.194E-01
DAV: 9 -0.155945543962E+04 0.40612E-03 -0.42694E-03 1365 0.396E-02 0.520E-02
DAV: 10 -0.155945541739E+04 0.22237E-04 -0.20566E-04 1311 0.197E-02 0.256E-02
DAV: 11 -0.155945539955E+04 0.17837E-04 -0.54879E-05 1230 0.140E-02 0.101E-02
DAV: 12 -0.155945539195E+04 0.75952E-05 -0.11978E-05 825 0.736E-03
4 F= -.15594554E+04 E0= -.15594317E+04 d E =-.121451E+00
BRION: g(F)= 0.101E+01 g(S)= 0.369E-01 retain N= 2 mean eig= 0.21
eig: 0.213 0.213
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155952728030E+04 -0.71881E-01 -0.32751E+01 1146 0.895E+00 0.148E+00
DAV: 2 -0.155963135057E+04 -0.10407E+00 -0.11717E+00 1338 0.144E+00 0.182E+00
DAV: 3 -0.155961977986E+04 0.11571E-01 -0.15215E-01 1383 0.410E-01 0.148E+00
DAV: 4 -0.155960400453E+04 0.15775E-01 -0.71385E-02 1329 0.261E-01 0.884E-01
DAV: 5 -0.155960466804E+04 -0.66351E-03 -0.15590E-01 1491 0.226E-01 0.886E-01
DAV: 6 -0.155959777874E+04 0.68893E-02 -0.56445E-02 1302 0.199E-01 0.382E-01
DAV: 7 -0.155959783370E+04 -0.54962E-04 -0.31793E-02 1365 0.120E-01 0.313E-01
DAV: 8 -0.155959692231E+04 0.91139E-03 -0.88376E-03 1311 0.695E-02 0.962E-02
DAV: 9 -0.155959689900E+04 0.23311E-04 -0.16726E-03 1347 0.357E-02 0.717E-02
DAV: 10 -0.155959681774E+04 0.81255E-04 -0.42729E-04 1311 0.233E-02 0.269E-02
DAV: 11 -0.155959679672E+04 0.21019E-04 -0.55572E-05 1284 0.158E-02 0.116E-02
DAV: 12 -0.155959678580E+04 0.10925E-04 -0.17589E-05 861 0.108E-02 0.753E-03
DAV: 13 -0.155959678193E+04 0.38663E-05 -0.90009E-06 807 0.636E-03
5 F= -.15595968E+04 E0= -.15595736E+04 d E =-.141390E+00
BRION: g(F)= 0.881E+00 g(S)= 0.779E-01 retain N= 3 mean eig= 0.40
eig: 0.323 0.323 0.560
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155971721017E+04 -0.12042E+00 -0.11522E+01 1176 0.528E+00 0.124E+00
DAV: 2 -0.155974206052E+04 -0.24850E-01 -0.53243E-01 1338 0.986E-01 0.126E+00
DAV: 3 -0.155974430859E+04 -0.22481E-02 -0.31551E-01 1410 0.359E-01 0.134E+00
DAV: 4 -0.155973036764E+04 0.13941E-01 -0.56201E-02 1374 0.254E-01 0.678E-01
DAV: 5 -0.155972770181E+04 0.26658E-02 -0.39034E-02 1446 0.182E-01 0.470E-01
DAV: 6 -0.155972741360E+04 0.28821E-03 -0.21384E-02 1329 0.130E-01 0.444E-01
DAV: 7 -0.155972548583E+04 0.19278E-02 -0.18718E-02 1320 0.940E-02 0.154E-01
DAV: 8 -0.155972569680E+04 -0.21097E-03 -0.55087E-03 1302 0.488E-02 0.167E-01
DAV: 9 -0.155972538289E+04 0.31391E-03 -0.25755E-03 1356 0.305E-02 0.335E-02
DAV: 10 -0.155972538984E+04 -0.69531E-05 -0.11265E-04 1257 0.188E-02 0.189E-02
DAV: 11 -0.155972539193E+04 -0.20875E-05 -0.31804E-05 906 0.116E-02
6 F= -.15597254E+04 E0= -.15597018E+04 d E =-.128610E+00
BRION: g(F)= 0.251E+00 g(S)= 0.195E-01 retain N= 2 mean eig= 1.30
eig: 0.005 2.602
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155977766684E+04 -0.52277E-01 -0.16030E+01 1146 0.638E+00 0.137E+00
DAV: 2 -0.155981101596E+04 -0.33349E-01 -0.50951E-01 1356 0.106E+00 0.149E+00
DAV: 3 -0.155981291838E+04 -0.19024E-02 -0.14455E-01 1401 0.379E-01 0.148E+00
DAV: 4 -0.155979296086E+04 0.19958E-01 -0.63347E-02 1329 0.260E-01 0.522E-01
DAV: 5 -0.155979610908E+04 -0.31482E-02 -0.80544E-02 1482 0.188E-01 0.709E-01
DAV: 6 -0.155979154826E+04 0.45608E-02 -0.39567E-02 1338 0.148E-01 0.249E-01
DAV: 7 -0.155979176579E+04 -0.21752E-03 -0.11301E-02 1302 0.772E-02 0.191E-01
DAV: 8 -0.155979148396E+04 0.28182E-03 -0.48511E-03 1293 0.432E-02 0.844E-02
DAV: 9 -0.155979145129E+04 0.32677E-04 -0.11402E-03 1320 0.230E-02 0.490E-02
DAV: 10 -0.155979143559E+04 0.15692E-04 -0.18720E-04 1230 0.145E-02 0.175E-02
DAV: 11 -0.155979143918E+04 -0.35859E-05 -0.23904E-05 879 0.925E-03
7 F= -.15597914E+04 E0= -.15597681E+04 d E =-.660472E-01
BRION: g(F)= 0.952E+00 g(S)= 0.958E-02 retain N= 3 mean eig= 1.66
eig: 4.032 0.472 0.472
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155985483360E+04 -0.63398E-01 -0.50782E+00 1146 0.329E+00 0.644E-01
DAV: 2 -0.155987184452E+04 -0.17011E-01 -0.21313E-01 1356 0.558E-01 0.495E-01
DAV: 3 -0.155987167722E+04 0.16731E-03 -0.22128E-02 1347 0.159E-01 0.603E-01
DAV: 4 -0.155986936299E+04 0.23142E-02 -0.17637E-02 1356 0.104E-01 0.408E-01
DAV: 5 -0.155987039648E+04 -0.10335E-02 -0.25942E-02 1392 0.110E-01 0.496E-01
DAV: 6 -0.155986788410E+04 0.25124E-02 -0.23730E-02 1410 0.887E-02 0.106E-01
DAV: 7 -0.155986817600E+04 -0.29190E-03 -0.26547E-03 1257 0.465E-02 0.125E-01
DAV: 8 -0.155986800370E+04 0.17230E-03 -0.13184E-03 1329 0.284E-02 0.414E-02
DAV: 9 -0.155986801175E+04 -0.80517E-05 -0.30109E-04 1266 0.147E-02 0.396E-02
DAV: 10 -0.155986799176E+04 0.19987E-04 -0.12410E-04 987 0.937E-03 0.123E-02
DAV: 11 -0.155986798941E+04 0.23596E-05 -0.11360E-05 816 0.621E-03
8 F= -.15598680E+04 E0= -.15598444E+04 d E =-.765502E-01
BRION: g(F)= 0.197E+00 g(S)= 0.144E-01 retain N= 1 mean eig= 0.09
eig: 0.090
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155991308618E+04 -0.45094E-01 -0.23876E+01 1146 0.777E+00 0.130E+00
DAV: 2 -0.155997417696E+04 -0.61091E-01 -0.73432E-01 1329 0.120E+00 0.172E+00
DAV: 3 -0.155996737565E+04 0.68013E-02 -0.27248E-01 1383 0.355E-01 0.131E+00
DAV: 4 -0.155995363322E+04 0.13742E-01 -0.45512E-02 1338 0.234E-01 0.499E-01
DAV: 5 -0.155995533754E+04 -0.17043E-02 -0.52570E-02 1428 0.189E-01 0.546E-01
DAV: 6 -0.155995279453E+04 0.25430E-02 -0.38901E-02 1374 0.144E-01 0.292E-01
DAV: 7 -0.155995257742E+04 0.21711E-03 -0.12409E-02 1302 0.683E-02 0.178E-01
DAV: 8 -0.155995234552E+04 0.23191E-03 -0.15739E-03 1347 0.405E-02 0.818E-02
DAV: 9 -0.155995233040E+04 0.15115E-04 -0.99944E-04 1347 0.253E-02 0.668E-02
DAV: 10 -0.155995229242E+04 0.37986E-04 -0.27628E-04 1239 0.163E-02 0.164E-02
DAV: 11 -0.155995229335E+04 -0.93732E-06 -0.21799E-05 897 0.938E-03
9 F= -.15599523E+04 E0= -.15599285E+04 d E =-.843039E-01
BRION: g(F)= 0.802E+00 g(S)= 0.851E-02 retain N= 2 mean eig= 0.31
eig: 0.102 0.522
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156001411060E+04 -0.61818E-01 -0.48267E+00 1155 0.315E+00 0.623E-01
DAV: 2 -0.156003021235E+04 -0.16102E-01 -0.21605E-01 1338 0.539E-01 0.630E-01
DAV: 3 -0.156002821424E+04 0.19981E-02 -0.61770E-02 1383 0.166E-01 0.544E-01
DAV: 4 -0.156002607705E+04 0.21372E-02 -0.28522E-02 1347 0.108E-01 0.408E-01
DAV: 5 -0.156002638166E+04 -0.30460E-03 -0.17196E-02 1383 0.972E-02 0.473E-01
DAV: 6 -0.156002521004E+04 0.11716E-02 -0.74313E-03 1383 0.930E-02 0.264E-01
DAV: 7 -0.156002455607E+04 0.65397E-03 -0.36661E-03 1356 0.598E-02 0.910E-02
DAV: 8 -0.156002461924E+04 -0.63172E-04 -0.20707E-03 1329 0.315E-02 0.931E-02
DAV: 9 -0.156002451965E+04 0.99589E-04 -0.84174E-04 1329 0.188E-02 0.204E-02
DAV: 10 -0.156002451688E+04 0.27711E-05 -0.31125E-05 1122 0.972E-03
10 F= -.15600245E+04 E0= -.15600011E+04 d E =-.722235E-01
BRION: g(F)= 0.187E+00 g(S)= 0.126E-01 retain N= 3 mean eig= 2.04
eig: 5.610 0.105 0.405
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156006589263E+04 -0.41373E-01 -0.29004E+00 1146 0.269E+00 0.511E-01
DAV: 2 -0.156007254781E+04 -0.66552E-02 -0.92436E-02 1338 0.430E-01 0.555E-01
DAV: 3 -0.156007283115E+04 -0.28334E-03 -0.25290E-02 1392 0.142E-01 0.602E-01
DAV: 4 -0.156007004031E+04 0.27908E-02 -0.11937E-02 1329 0.957E-02 0.237E-01
DAV: 5 -0.156007026838E+04 -0.22808E-03 -0.13707E-02 1437 0.710E-02 0.249E-01
DAV: 6 -0.156006975001E+04 0.51838E-03 -0.48200E-03 1266 0.547E-02 0.894E-02
DAV: 7 -0.156006976396E+04 -0.13955E-04 -0.16504E-03 1347 0.283E-02 0.690E-02
DAV: 8 -0.156006972168E+04 0.42279E-04 -0.30374E-04 1176 0.153E-02 0.159E-02
DAV: 9 -0.156006972361E+04 -0.19253E-05 -0.24791E-05 942 0.875E-03
11 F= -.15600697E+04 E0= -.15600464E+04 d E =-.452067E-01
BRION: g(F)= 0.142E+00 g(S)= 0.109E-01 retain N= 2 mean eig= 0.14
eig: 0.141 0.141
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156015182216E+04 -0.82100E-01 -0.12352E+01 1146 0.559E+00 0.101E+00
DAV: 2 -0.156017878381E+04 -0.26962E-01 -0.35549E-01 1311 0.845E-01 0.131E+00
DAV: 3 -0.156017586523E+04 0.29186E-02 -0.16265E-01 1401 0.274E-01 0.107E+00
DAV: 4 -0.156016678290E+04 0.90823E-02 -0.30805E-02 1338 0.173E-01 0.334E-01
DAV: 5 -0.156016855465E+04 -0.17717E-02 -0.34887E-02 1419 0.129E-01 0.469E-01
DAV: 6 -0.156016674711E+04 0.18075E-02 -0.25419E-02 1392 0.102E-01 0.195E-01
DAV: 7 -0.156016673173E+04 0.15382E-04 -0.41161E-03 1293 0.482E-02 0.118E-01
DAV: 8 -0.156016664731E+04 0.84420E-04 -0.84764E-04 1302 0.280E-02 0.554E-02
DAV: 9 -0.156016663808E+04 0.92298E-05 -0.47664E-04 1311 0.164E-02 0.373E-02
DAV: 10 -0.156016663060E+04 0.74760E-05 -0.92901E-05 915 0.939E-03
12 F= -.15601666E+04 E0= -.15601429E+04 d E =-.969070E-01
BRION: g(F)= 0.138E+00 g(S)= 0.778E-02 retain N= 3 mean eig= 0.69
eig: 0.498 0.498 1.072
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156019755058E+04 -0.30913E-01 -0.20536E+00 1146 0.228E+00 0.381E-01
DAV: 2 -0.156020303650E+04 -0.54859E-02 -0.72461E-02 1329 0.361E-01 0.406E-01
DAV: 3 -0.156020228621E+04 0.75030E-03 -0.20188E-02 1401 0.108E-01 0.337E-01
DAV: 4 -0.156020173756E+04 0.54865E-03 -0.44735E-03 1338 0.704E-02 0.277E-01
DAV: 5 -0.156020145876E+04 0.27880E-03 -0.72465E-03 1374 0.530E-02 0.193E-01
DAV: 6 -0.156020134403E+04 0.11472E-03 -0.29685E-03 1302 0.454E-02 0.109E-01
DAV: 7 -0.156020125787E+04 0.86160E-04 -0.17491E-03 1320 0.287E-02 0.545E-02
DAV: 8 -0.156020125014E+04 0.77341E-05 -0.34621E-04 1257 0.158E-02 0.334E-02
DAV: 9 -0.156020123804E+04 0.12098E-04 -0.11112E-04 852 0.898E-03 0.119E-02
DAV: 10 -0.156020123790E+04 0.14537E-06 -0.12498E-05 717 0.555E-03
13 F= -.15602012E+04 E0= -.15601778E+04 d E =-.346073E-01
BRION: g(F)= 0.142E+00 g(S)= 0.464E-02 retain N= 4 mean eig= 0.85
eig: 1.253 1.253 0.439 0.439
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156029124892E+04 -0.90011E-01 -0.27822E+01 1146 0.837E+00 0.133E+00
DAV: 2 -0.156034987109E+04 -0.58622E-01 -0.73027E-01 1284 0.123E+00 0.136E+00
DAV: 3 -0.156035658978E+04 -0.67187E-02 -0.18305E-01 1428 0.362E-01 0.149E+00
DAV: 4 -0.156033555446E+04 0.21035E-01 -0.43117E-02 1374 0.231E-01 0.424E-01
DAV: 5 -0.156033941786E+04 -0.38634E-02 -0.47451E-02 1356 0.182E-01 0.630E-01
DAV: 6 -0.156033703074E+04 0.23871E-02 -0.55051E-02 1347 0.142E-01 0.384E-01
DAV: 7 -0.156033637224E+04 0.65849E-03 -0.10506E-02 1302 0.656E-02 0.168E-01
DAV: 8 -0.156033617956E+04 0.19268E-03 -0.13511E-03 1356 0.483E-02 0.593E-02
DAV: 9 -0.156033619606E+04 -0.16502E-04 -0.34352E-04 1248 0.268E-02 0.261E-02
DAV: 10 -0.156033620270E+04 -0.66357E-05 -0.20306E-04 1059 0.111E-02 0.321E-02
DAV: 11 -0.156033619325E+04 0.94493E-05 -0.12694E-04 825 0.795E-03 0.114E-02
DAV: 12 -0.156033619459E+04 -0.13412E-05 -0.11183E-05 780 0.516E-03
14 F= -.15603362E+04 E0= -.15603130E+04 d E =-.134957E+00
BRION: g(F)= 0.125E+00 g(S)= 0.126E-01 retain N= 2 mean eig= 2.59
eig: 0.476 4.698
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156034103787E+04 -0.48446E-02 -0.96548E-01 1212 0.152E+00 0.297E-01
DAV: 2 -0.156034454813E+04 -0.35103E-02 -0.47493E-02 1374 0.278E-01 0.500E-01
DAV: 3 -0.156034308322E+04 0.14649E-02 -0.20016E-02 1365 0.914E-02 0.285E-01
DAV: 4 -0.156034290696E+04 0.17626E-03 -0.51546E-03 1329 0.637E-02 0.203E-01
DAV: 5 -0.156034255852E+04 0.34844E-03 -0.45393E-03 1365 0.473E-02 0.101E-01
DAV: 6 -0.156034262185E+04 -0.63331E-04 -0.18721E-03 1392 0.359E-02 0.106E-01
DAV: 7 -0.156034247600E+04 0.14585E-03 -0.98117E-04 1383 0.252E-02 0.315E-02
DAV: 8 -0.156034249831E+04 -0.22302E-04 -0.25401E-04 1230 0.132E-02 0.426E-02
DAV: 9 -0.156034247860E+04 0.19708E-04 -0.12349E-04 843 0.875E-03 0.750E-03
DAV: 10 -0.156034247962E+04 -0.10215E-05 -0.64663E-06 726 0.385E-03
15 F= -.15603425E+04 E0= -.15603188E+04 d E =-.628503E-02
BRION: g(F)= 0.117E+00 g(S)= 0.459E-02 retain N= 1 mean eig= 0.31
eig: 0.312
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156040304661E+04 -0.60568E-01 -0.14623E+01 1146 0.608E+00 0.102E+00
DAV: 2 -0.156043359819E+04 -0.30552E-01 -0.40500E-01 1302 0.912E-01 0.986E-01
DAV: 3 -0.156043758863E+04 -0.39904E-02 -0.98801E-02 1428 0.277E-01 0.118E+00
DAV: 4 -0.156042617437E+04 0.11414E-01 -0.37110E-02 1383 0.187E-01 0.439E-01
DAV: 5 -0.156042707266E+04 -0.89829E-03 -0.44602E-02 1455 0.130E-01 0.445E-01
DAV: 6 -0.156042605320E+04 0.10195E-02 -0.22224E-02 1320 0.107E-01 0.239E-01
DAV: 7 -0.156042565924E+04 0.39396E-03 -0.75083E-03 1320 0.608E-02 0.108E-01
DAV: 8 -0.156042567102E+04 -0.11780E-04 -0.16895E-03 1320 0.330E-02 0.880E-02
DAV: 9 -0.156042558994E+04 0.81079E-04 -0.79299E-04 1320 0.214E-02 0.283E-02
DAV: 10 -0.156042559283E+04 -0.28877E-05 -0.51599E-05 1140 0.112E-02
16 F= -.15604256E+04 E0= -.15604021E+04 d E =-.831132E-01
BRION: g(F)= 0.248E+00 g(S)= 0.248E-02 retain N= 2 mean eig= 0.70
eig: 0.321 1.069
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156044763586E+04 -0.22046E-01 -0.11547E+00 1146 0.161E+00 0.307E-01
DAV: 2 -0.156045186367E+04 -0.42278E-02 -0.53873E-02 1365 0.272E-01 0.336E-01
DAV: 3 -0.156045135066E+04 0.51302E-03 -0.15102E-02 1401 0.828E-02 0.288E-01
DAV: 4 -0.156045092363E+04 0.42703E-03 -0.39990E-03 1329 0.542E-02 0.232E-01
DAV: 5 -0.156045068291E+04 0.24072E-03 -0.48186E-03 1392 0.453E-02 0.158E-01
DAV: 6 -0.156045049793E+04 0.18499E-03 -0.17521E-03 1266 0.372E-02 0.627E-02
DAV: 7 -0.156045050158E+04 -0.36496E-05 -0.63345E-04 1365 0.225E-02 0.561E-02
DAV: 8 -0.156045047094E+04 0.30638E-04 -0.17128E-04 1077 0.124E-02 0.119E-02
DAV: 9 -0.156045047213E+04 -0.11902E-05 -0.29850E-05 807 0.655E-03
17 F= -.15604505E+04 E0= -.15604269E+04 d E =-.248793E-01
BRION: g(F)= 0.901E-01 g(S)= 0.441E-02 retain N= 1 mean eig= 0.05
eig: 0.050
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156051130262E+04 -0.60832E-01 -0.12867E+01 1146 0.568E+00 0.873E-01
DAV: 2 -0.156053872615E+04 -0.27424E-01 -0.33800E-01 1293 0.833E-01 0.917E-01
DAV: 3 -0.156054146264E+04 -0.27365E-02 -0.94009E-02 1419 0.237E-01 0.103E+00
DAV: 4 -0.156053244598E+04 0.90167E-02 -0.23859E-02 1356 0.153E-01 0.291E-01
DAV: 5 -0.156053514878E+04 -0.27028E-02 -0.33567E-02 1410 0.126E-01 0.486E-01
DAV: 6 -0.156053284918E+04 0.22996E-02 -0.23622E-02 1356 0.994E-02 0.161E-01
DAV: 7 -0.156053298641E+04 -0.13723E-03 -0.32124E-03 1266 0.442E-02 0.118E-01
DAV: 8 -0.156053285683E+04 0.12958E-03 -0.74883E-04 1356 0.286E-02 0.361E-02
DAV: 9 -0.156053286847E+04 -0.11635E-04 -0.22585E-04 1293 0.166E-02 0.334E-02
DAV: 10 -0.156053285815E+04 0.10312E-04 -0.11503E-04 879 0.891E-03 0.133E-02
DAV: 11 -0.156053285851E+04 -0.36025E-06 -0.11355E-05 717 0.544E-03
18 F= -.15605329E+04 E0= -.15605095E+04 d E =-.823864E-01
BRION: g(F)= 0.119E+00 g(S)= 0.487E-02 retain N= 2 mean eig= 0.15
eig: 0.039 0.255
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156055490385E+04 -0.22046E-01 -0.11912E+00 1146 0.173E+00 0.300E-01
DAV: 2 -0.156055827665E+04 -0.33728E-02 -0.45942E-02 1338 0.278E-01 0.380E-01
DAV: 3 -0.156055747218E+04 0.80447E-03 -0.15230E-02 1401 0.881E-02 0.289E-01
DAV: 4 -0.156055728574E+04 0.18644E-03 -0.56190E-03 1347 0.588E-02 0.248E-01
DAV: 5 -0.156055683881E+04 0.44693E-03 -0.53287E-03 1410 0.443E-02 0.104E-01
DAV: 6 -0.156055691639E+04 -0.77584E-04 -0.18879E-03 1311 0.363E-02 0.964E-02
DAV: 7 -0.156055679884E+04 0.11755E-03 -0.10033E-03 1293 0.248E-02 0.299E-02
DAV: 8 -0.156055681362E+04 -0.14778E-04 -0.18304E-04 1212 0.120E-02 0.363E-02
DAV: 9 -0.156055680002E+04 0.13602E-04 -0.95499E-05 816 0.753E-03 0.846E-03
DAV: 10 -0.156055680090E+04 -0.88606E-06 -0.74119E-06 699 0.420E-03
19 F= -.15605568E+04 E0= -.15605333E+04 d E =-.239424E-01
BRION: g(F)= 0.867E-01 g(S)= 0.451E-02 retain N= 3 mean eig= 1.78
eig: 5.091 0.126 0.126
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156061373758E+04 -0.56938E-01 -0.11759E+01 1146 0.544E+00 0.878E-01
DAV: 2 -0.156063873402E+04 -0.24996E-01 -0.32445E-01 1284 0.805E-01 0.939E-01
DAV: 3 -0.156064045373E+04 -0.17197E-02 -0.10386E-01 1410 0.241E-01 0.101E+00
DAV: 4 -0.156063242484E+04 0.80289E-02 -0.26410E-02 1356 0.159E-01 0.337E-01
DAV: 5 -0.156063323544E+04 -0.81059E-03 -0.28885E-02 1455 0.113E-01 0.364E-01
DAV: 6 -0.156063253629E+04 0.69915E-03 -0.17981E-02 1374 0.900E-02 0.199E-01
DAV: 7 -0.156063230200E+04 0.23429E-03 -0.43296E-03 1329 0.482E-02 0.909E-02
DAV: 8 -0.156063230076E+04 0.12387E-05 -0.60307E-04 1320 0.255E-02 0.697E-02
DAV: 9 -0.156063225699E+04 0.43769E-04 -0.51392E-04 1293 0.172E-02 0.287E-02
DAV: 10 -0.156063225718E+04 -0.18853E-06 -0.46929E-05 969 0.894E-03
20 F= -.15606323E+04 E0= -.15606087E+04 d E =-.754563E-01
BRION: g(F)= 0.114E+00 g(S)= 0.266E-02 retain N= 4 mean eig= 1.92
eig: 2.971 2.971 0.008 1.727
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156063623222E+04 -0.39752E-02 -0.17018E+02 1146 0.207E+01 0.336E+00
DAV: 2 -0.156099249010E+04 -0.35626E+00 -0.48705E+00 1248 0.307E+00 0.352E+00
DAV: 3 -0.156101473104E+04 -0.22241E-01 -0.24793E+00 1437 0.907E-01 0.253E+00
DAV: 4 -0.156094823833E+04 0.66493E-01 -0.11000E-01 1338 0.553E-01 0.186E+00
DAV: 5 -0.156091987304E+04 0.28365E-01 -0.15905E-01 1374 0.401E-01 0.124E+00
DAV: 6 -0.156093580124E+04 -0.15928E-01 -0.16117E-01 1374 0.443E-01 0.203E+00
DAV: 7 -0.156091476455E+04 0.21037E-01 -0.30053E-01 1347 0.313E-01 0.668E-01
DAV: 8 -0.156091542892E+04 -0.66438E-03 -0.20782E-02 1230 0.116E-01 0.483E-01
DAV: 9 -0.156091388834E+04 0.15406E-02 -0.34259E-03 1284 0.777E-02 0.255E-01
DAV: 10 -0.156091379276E+04 0.95579E-04 -0.31601E-03 1356 0.490E-02 0.161E-01
DAV: 11 -0.156091367126E+04 0.12150E-03 -0.23743E-03 1437 0.337E-02 0.637E-02
DAV: 12 -0.156091372628E+04 -0.55018E-04 -0.11733E-04 1221 0.184E-02 0.713E-02
DAV: 13 -0.156091370659E+04 0.19686E-04 -0.54337E-05 1077 0.117E-02 0.457E-02
DAV: 14 -0.156091369977E+04 0.68278E-05 -0.16885E-04 933 0.882E-03 0.211E-02
DAV: 15 -0.156091370109E+04 -0.13274E-05 -0.18751E-05 906 0.491E-03
21 F= -.15609137E+04 E0= -.15608903E+04 d E =-.281444E+00
BRION: g(F)= 0.125E+00 g(S)= 0.745E-03 retain N= 5 mean eig= 2.70
eig: 3.667 3.667 3.082 3.082 0.012
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156065210736E+04 0.26159E+00 -0.35785E+02 1146 0.299E+01 0.488E+00
DAV: 2 -0.156144200632E+04 -0.78990E+00 -0.10922E+01 1248 0.451E+00 0.500E+00
DAV: 3 -0.156145700954E+04 -0.15003E-01 -0.58344E+00 1464 0.133E+00 0.320E+00
DAV: 4 -0.156135967941E+04 0.97330E-01 -0.21830E-01 1365 0.795E-01 0.234E+00
DAV: 5 -0.156130118876E+04 0.58491E-01 -0.14224E-01 1401 0.587E-01 0.195E+00
DAV: 6 -0.156135636474E+04 -0.55176E-01 -0.11428E+00 1419 0.757E-01 0.385E+00
DAV: 7 -0.156127530775E+04 0.81057E-01 -0.52207E-01 1338 0.419E-01 0.113E+00
DAV: 8 -0.156128114254E+04 -0.58348E-02 -0.21211E-01 1401 0.285E-01 0.834E-01
DAV: 9 -0.156128042905E+04 0.71349E-03 -0.24027E-02 1239 0.138E-01 0.657E-01
DAV: 10 -0.156127690231E+04 0.35267E-02 -0.68421E-03 1329 0.113E-01 0.271E-01
DAV: 11 -0.156127682493E+04 0.77381E-04 -0.38127E-03 1347 0.696E-02 0.597E-02
DAV: 12 -0.156127705954E+04 -0.23461E-03 -0.69809E-04 1284 0.322E-02 0.125E-01
DAV: 13 -0.156127699298E+04 0.66561E-04 -0.17413E-04 1293 0.189E-02 0.718E-02
DAV: 14 -0.156127696861E+04 0.24374E-04 -0.27713E-04 1104 0.131E-02 0.188E-02
DAV: 15 -0.156127697680E+04 -0.81920E-05 -0.14588E-05 915 0.626E-03
22 F= -.15612770E+04 E0= -.15612538E+04 d E =-.363276E+00
BRION: g(F)= 0.110E+00 g(S)= 0.664E-03 retain N= 4 mean eig= 1.67
eig: 2.594 2.594 0.454 1.042
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156082505571E+04 0.45191E+00 -0.15002E+02 1146 0.194E+01 0.304E+00
DAV: 2 -0.156111438589E+04 -0.28933E+00 -0.37490E+00 1266 0.280E+00 0.246E+00
DAV: 3 -0.156115518374E+04 -0.40798E-01 -0.15924E+00 1410 0.802E-01 0.405E+00
DAV: 4 -0.156106585757E+04 0.89326E-01 -0.15684E+00 1383 0.579E-01 0.162E+00
DAV: 5 -0.156106227376E+04 0.35838E-02 -0.36161E-01 1455 0.409E-01 0.114E+00
DAV: 6 -0.156105248869E+04 0.97851E-02 -0.70970E-02 1311 0.303E-01 0.342E-01
DAV: 7 -0.156105348540E+04 -0.99671E-03 -0.34696E-02 1311 0.150E-01 0.336E-01
DAV: 8 -0.156105255290E+04 0.93250E-03 -0.13986E-02 1302 0.871E-02 0.170E-01
DAV: 9 -0.156105240348E+04 0.14942E-03 -0.43089E-03 1401 0.482E-02 0.983E-02
DAV: 10 -0.156105232634E+04 0.77145E-04 -0.92999E-04 1275 0.310E-02 0.424E-02
DAV: 11 -0.156105231569E+04 0.10643E-04 -0.12216E-04 1302 0.170E-02 0.177E-02
DAV: 12 -0.156105231130E+04 0.43895E-05 -0.38795E-05 906 0.116E-02
23 F= -.15610523E+04 E0= -.15610288E+04 d E =0.224665E+00
BRION: g(F)= 0.114E+00 g(S)= 0.278E-02 retain N= 3 mean eig= 4.32
eig: 6.872 3.049 3.049
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156109933658E+04 -0.47021E-01 -0.69638E+01 1146 0.132E+01 0.207E+00
DAV: 2 -0.156123460600E+04 -0.13527E+00 -0.17873E+00 1248 0.193E+00 0.168E+00
DAV: 3 -0.156126671344E+04 -0.32107E-01 -0.47902E-01 1455 0.549E-01 0.206E+00
DAV: 4 -0.156121490660E+04 0.51807E-01 -0.56538E-02 1410 0.353E-01 0.750E-01
DAV: 5 -0.156122537537E+04 -0.10469E-01 -0.20707E-01 1392 0.281E-01 0.107E+00
DAV: 6 -0.156121700226E+04 0.83731E-02 -0.47794E-02 1329 0.225E-01 0.527E-01
DAV: 7 -0.156121571647E+04 0.12858E-02 -0.23028E-02 1320 0.115E-01 0.346E-01
DAV: 8 -0.156121509938E+04 0.61710E-03 -0.80476E-03 1347 0.775E-02 0.117E-01
DAV: 9 -0.156121516724E+04 -0.67859E-04 -0.11482E-03 1221 0.472E-02 0.364E-02
DAV: 10 -0.156121517647E+04 -0.92343E-05 -0.29582E-04 1347 0.181E-02 0.366E-02
DAV: 11 -0.156121517361E+04 0.28603E-05 -0.29361E-04 1041 0.112E-02 0.341E-02
DAV: 12 -0.156121516715E+04 0.64648E-05 -0.73805E-05 780 0.887E-03
24 F= -.15612152E+04 E0= -.15611919E+04 d E =-.162856E+00
BRION: g(F)= 0.867E-01 g(S)= 0.920E-03 retain N= 3 mean eig= 4.18
eig: 1.474 7.773 3.297
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156122364969E+04 -0.84761E-02 -0.39229E-01 1158 0.976E-01 0.166E-01
DAV: 2 -0.156122488899E+04 -0.12393E-02 -0.15199E-02 1338 0.161E-01 0.211E-01
DAV: 3 -0.156122475582E+04 0.13317E-03 -0.39235E-03 1383 0.455E-02 0.180E-01
DAV: 4 -0.156122454908E+04 0.20674E-03 -0.13054E-03 1320 0.313E-02 0.934E-02
DAV: 5 -0.156122454333E+04 0.57573E-05 -0.16885E-03 1455 0.244E-02 0.853E-02
DAV: 6 -0.156122448214E+04 0.61188E-04 -0.73892E-04 1338 0.213E-02 0.406E-02
DAV: 7 -0.156122447194E+04 0.10200E-04 -0.24545E-04 1068 0.124E-02 0.218E-02
DAV: 8 -0.156122447208E+04 -0.13761E-06 -0.49151E-05 789 0.689E-03
25 F= -.15612245E+04 E0= -.15612010E+04 d E =-.930493E-02
BRION: g(F)= 0.656E-01 g(S)= 0.978E-03 retain N= 2 mean eig= 1.37
eig: 2.502 0.241
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156125609164E+04 -0.31620E-01 -0.10172E+01 1146 0.502E+00 0.717E-01
DAV: 2 -0.156127939172E+04 -0.23300E-01 -0.28278E-01 1293 0.734E-01 0.782E-01
DAV: 3 -0.156128065726E+04 -0.12655E-02 -0.88268E-02 1392 0.191E-01 0.847E-01
DAV: 4 -0.156127514509E+04 0.55122E-02 -0.17741E-02 1356 0.129E-01 0.272E-01
DAV: 5 -0.156127616362E+04 -0.10185E-02 -0.13491E-02 1419 0.104E-01 0.302E-01
DAV: 6 -0.156127560239E+04 0.56123E-03 -0.54304E-03 1347 0.864E-02 0.212E-01
DAV: 7 -0.156127524999E+04 0.35240E-03 -0.32917E-03 1302 0.477E-02 0.906E-02
DAV: 8 -0.156127523246E+04 0.17532E-04 -0.76720E-04 1275 0.276E-02 0.466E-02
DAV: 9 -0.156127522650E+04 0.59596E-05 -0.44527E-04 1329 0.152E-02 0.322E-02
DAV: 10 -0.156127521804E+04 0.84623E-05 -0.67764E-05 753 0.764E-03
26 F= -.15612752E+04 E0= -.15612518E+04 d E =-.507460E-01
BRION: g(F)= 0.159E+00 g(S)= 0.178E-02 retain N= 3 mean eig= 1.48
eig: 2.706 0.302 1.420
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156129370537E+04 -0.18479E-01 -0.10140E+00 1158 0.158E+00 0.262E-01
DAV: 2 -0.156129644068E+04 -0.27353E-02 -0.36025E-02 1329 0.255E-01 0.210E-01
DAV: 3 -0.156129649121E+04 -0.50533E-04 -0.88058E-03 1401 0.677E-02 0.248E-01
DAV: 4 -0.156129604727E+04 0.44394E-03 -0.53504E-03 1392 0.451E-02 0.159E-01
DAV: 5 -0.156129619445E+04 -0.14718E-03 -0.33209E-03 1365 0.395E-02 0.197E-01
DAV: 6 -0.156129587464E+04 0.31981E-03 -0.15430E-03 1311 0.356E-02 0.568E-02
DAV: 7 -0.156129590017E+04 -0.25528E-04 -0.39832E-04 1329 0.204E-02 0.511E-02
DAV: 8 -0.156129587368E+04 0.26491E-04 -0.12768E-04 960 0.116E-02 0.123E-02
DAV: 9 -0.156129587506E+04 -0.13831E-05 -0.38481E-05 798 0.620E-03
27 F= -.15612959E+04 E0= -.15612725E+04 d E =-.206570E-01
BRION: g(F)= 0.587E-01 g(S)= 0.107E-02 retain N= 1 mean eig= 0.21
eig: 0.210
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156132850647E+04 -0.32633E-01 -0.89880E+00 1146 0.473E+00 0.665E-01
DAV: 2 -0.156134850225E+04 -0.19996E-01 -0.25005E-01 1266 0.691E-01 0.577E-01
DAV: 3 -0.156134805302E+04 0.44923E-03 -0.64918E-02 1401 0.182E-01 0.537E-01
DAV: 4 -0.156134538026E+04 0.26728E-02 -0.20031E-02 1374 0.112E-01 0.225E-01
DAV: 5 -0.156134651404E+04 -0.11338E-02 -0.13915E-02 1365 0.950E-02 0.323E-01
DAV: 6 -0.156134552836E+04 0.98568E-03 -0.11339E-02 1365 0.737E-02 0.135E-01
DAV: 7 -0.156134544015E+04 0.88209E-04 -0.25481E-03 1302 0.359E-02 0.641E-02
DAV: 8 -0.156134547254E+04 -0.32393E-04 -0.43560E-04 1329 0.226E-02 0.869E-02
DAV: 9 -0.156134541604E+04 0.56501E-04 -0.26156E-04 1221 0.153E-02 0.240E-02
DAV: 10 -0.156134541829E+04 -0.22427E-05 -0.33501E-05 879 0.893E-03
28 F= -.15613454E+04 E0= -.15613224E+04 d E =-.495432E-01
BRION: g(F)= 0.113E+00 g(S)= 0.629E-03 retain N= 2 mean eig= 0.38
eig: 0.384 0.384
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156135865637E+04 -0.13240E-01 -0.64996E-01 1158 0.125E+00 0.227E-01
DAV: 2 -0.156136219775E+04 -0.35414E-02 -0.46874E-02 1365 0.222E-01 0.495E-01
DAV: 3 -0.156136019997E+04 0.19978E-02 -0.20080E-02 1383 0.804E-02 0.207E-01
DAV: 4 -0.156136026026E+04 -0.60291E-04 -0.29997E-03 1257 0.438E-02 0.170E-01
DAV: 5 -0.156135999835E+04 0.26191E-03 -0.17126E-03 1257 0.330E-02 0.756E-02
DAV: 6 -0.156135998027E+04 0.18081E-04 -0.33228E-04 1266 0.270E-02 0.532E-02
DAV: 7 -0.156135996868E+04 0.11582E-04 -0.35309E-04 1284 0.166E-02 0.401E-02
DAV: 8 -0.156135995264E+04 0.16040E-04 -0.74667E-05 861 0.919E-03 0.952E-03
DAV: 9 -0.156135995345E+04 -0.80706E-06 -0.15411E-05 681 0.480E-03
29 F= -.15613600E+04 E0= -.15613367E+04 d E =-.145352E-01
BRION: g(F)= 0.577E-01 g(S)= 0.114E-02 retain N= 1 mean eig= 0.08
eig: 0.076
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156139253247E+04 -0.32580E-01 -0.84570E+00 1146 0.457E+00 0.650E-01
DAV: 2 -0.156141325625E+04 -0.20724E-01 -0.24735E-01 1275 0.671E-01 0.890E-01
DAV: 3 -0.156141137037E+04 0.18859E-02 -0.91707E-02 1365 0.178E-01 0.693E-01
DAV: 4 -0.156140842940E+04 0.29410E-02 -0.10960E-02 1320 0.117E-01 0.270E-01
DAV: 5 -0.156140905183E+04 -0.62243E-03 -0.11528E-02 1428 0.904E-02 0.301E-01
DAV: 6 -0.156140845575E+04 0.59609E-03 -0.39471E-03 1302 0.778E-02 0.157E-01
DAV: 7 -0.156140832308E+04 0.13266E-03 -0.25631E-03 1311 0.411E-02 0.854E-02
DAV: 8 -0.156140830964E+04 0.13442E-04 -0.85552E-04 1275 0.238E-02 0.528E-02
DAV: 9 -0.156140828491E+04 0.24730E-04 -0.35556E-04 1257 0.143E-02 0.205E-02
DAV: 10 -0.156140828393E+04 0.97432E-06 -0.21246E-05 735 0.672E-03
30 F= -.15614083E+04 E0= -.15613848E+04 d E =-.483305E-01
BRION: g(F)= 0.112E+00 g(S)= 0.355E-03 retain N= 2 mean eig= 0.35
eig: 0.167 0.523
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156142140368E+04 -0.13119E-01 -0.66060E-01 1158 0.127E+00 0.219E-01
DAV: 2 -0.156142386584E+04 -0.24622E-02 -0.30635E-02 1356 0.211E-01 0.342E-01
DAV: 3 -0.156142306925E+04 0.79659E-03 -0.10676E-02 1392 0.658E-02 0.205E-01
DAV: 4 -0.156142302138E+04 0.47872E-04 -0.24479E-03 1311 0.419E-02 0.168E-01
DAV: 5 -0.156142280639E+04 0.21499E-03 -0.15540E-03 1347 0.318E-02 0.800E-02
DAV: 6 -0.156142284353E+04 -0.37136E-04 -0.57202E-04 1302 0.289E-02 0.828E-02
DAV: 7 -0.156142276924E+04 0.74284E-04 -0.63299E-04 1293 0.185E-02 0.264E-02
DAV: 8 -0.156142277215E+04 -0.29099E-05 -0.11073E-04 960 0.939E-03 0.198E-02
DAV: 9 -0.156142276780E+04 0.43547E-05 -0.49449E-05 771 0.573E-03
31 F= -.15614228E+04 E0= -.15613995E+04 d E =-.144839E-01
BRION: g(F)= 0.558E-01 g(S)= 0.112E-02 retain N= 1 mean eig= 0.03
eig: 0.033
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156145419697E+04 -0.31425E-01 -0.85961E+00 1146 0.462E+00 0.643E-01
DAV: 2 -0.156147295299E+04 -0.18756E-01 -0.23206E-01 1266 0.674E-01 0.527E-01
DAV: 3 -0.156147406417E+04 -0.11112E-02 -0.53179E-02 1428 0.177E-01 0.638E-01
DAV: 4 -0.156147122102E+04 0.28432E-02 -0.16511E-02 1347 0.116E-01 0.383E-01
DAV: 5 -0.156147106478E+04 0.15624E-03 -0.15061E-02 1383 0.840E-02 0.302E-01
DAV: 6 -0.156147107911E+04 -0.14328E-04 -0.10189E-02 1302 0.810E-02 0.204E-01
DAV: 7 -0.156147063083E+04 0.44828E-03 -0.41725E-03 1338 0.509E-02 0.654E-02
DAV: 8 -0.156147066251E+04 -0.31686E-04 -0.72154E-04 1275 0.242E-02 0.589E-02
DAV: 9 -0.156147062535E+04 0.37167E-04 -0.30135E-04 1248 0.170E-02 0.176E-02
DAV: 10 -0.156147062550E+04 -0.15147E-06 -0.28056E-05 1014 0.942E-03
32 F= -.15614706E+04 E0= -.15614474E+04 d E =-.478577E-01
BRION: g(F)= 0.101E+00 g(S)= 0.822E-03 retain N= 2 mean eig= 0.24
eig: 0.038 0.441
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156148286378E+04 -0.12238E-01 -0.58686E-01 1158 0.119E+00 0.200E-01
DAV: 2 -0.156148541983E+04 -0.25561E-02 -0.33106E-02 1356 0.205E-01 0.351E-01
DAV: 3 -0.156148442435E+04 0.99549E-03 -0.11254E-02 1410 0.653E-02 0.179E-01
DAV: 4 -0.156148442399E+04 0.35394E-06 -0.22827E-03 1302 0.370E-02 0.164E-01
DAV: 5 -0.156148421039E+04 0.21360E-03 -0.17195E-03 1356 0.296E-02 0.813E-02
DAV: 6 -0.156148420763E+04 0.27648E-05 -0.32620E-04 1257 0.273E-02 0.713E-02
DAV: 7 -0.156148415625E+04 0.51380E-04 -0.33151E-04 1266 0.181E-02 0.302E-02
DAV: 8 -0.156148415299E+04 0.32623E-05 -0.70146E-05 933 0.889E-03
33 F= -.15614842E+04 E0= -.15614609E+04 d E =-.135275E-01
BRION: g(F)= 0.548E-01 g(S)= 0.614E-03 retain N= 2 mean eig= 2.67
eig: 0.039 5.308
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156150354336E+04 -0.19387E-01 -0.15902E+00 1146 0.198E+00 0.275E-01
DAV: 2 -0.156150714136E+04 -0.35980E-02 -0.43106E-02 1275 0.287E-01 0.299E-01
DAV: 3 -0.156150729207E+04 -0.15071E-03 -0.12433E-02 1383 0.753E-02 0.338E-01
DAV: 4 -0.156150655895E+04 0.73312E-03 -0.32763E-03 1347 0.509E-02 0.127E-01
DAV: 5 -0.156150662515E+04 -0.66195E-04 -0.24512E-03 1482 0.366E-02 0.115E-01
DAV: 6 -0.156150656552E+04 0.59625E-04 -0.93486E-04 1311 0.320E-02 0.570E-02
DAV: 7 -0.156150654776E+04 0.17765E-04 -0.36692E-04 1311 0.167E-02 0.296E-02
DAV: 8 -0.156150654730E+04 0.45681E-06 -0.10870E-04 924 0.983E-03 0.225E-02
DAV: 9 -0.156150654233E+04 0.49703E-05 -0.56436E-05 717 0.670E-03
34 F= -.15615065E+04 E0= -.15614833E+04 d E =-.223893E-01
BRION: g(F)= 0.541E-01 g(S)= 0.973E-03 retain N= 2 mean eig= 0.82
eig: 0.242 1.399
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156153530651E+04 -0.28759E-01 -0.50689E+00 1146 0.354E+00 0.487E-01
DAV: 2 -0.156154569258E+04 -0.10386E-01 -0.12644E-01 1230 0.508E-01 0.321E-01
DAV: 3 -0.156154673303E+04 -0.10405E-02 -0.12022E-02 1374 0.122E-01 0.462E-01
DAV: 4 -0.156154517036E+04 0.15627E-02 -0.57118E-03 1347 0.805E-02 0.257E-01
DAV: 5 -0.156154533643E+04 -0.16608E-03 -0.89031E-03 1356 0.623E-02 0.247E-01
DAV: 6 -0.156154524714E+04 0.89299E-04 -0.65505E-03 1347 0.623E-02 0.162E-01
DAV: 7 -0.156154497842E+04 0.26872E-03 -0.25428E-03 1311 0.380E-02 0.349E-02
DAV: 8 -0.156154499178E+04 -0.13363E-04 -0.13385E-04 1266 0.182E-02 0.243E-02
DAV: 9 -0.156154499288E+04 -0.10978E-05 -0.16291E-04 1032 0.101E-02 0.234E-02
DAV: 10 -0.156154498758E+04 0.52982E-05 -0.49123E-05 699 0.586E-03
35 F= -.15615450E+04 E0= -.15615219E+04 d E =-.384452E-01
BRION: g(F)= 0.713E-01 g(S)= 0.134E-02 retain N= 3 mean eig= 0.65
eig: 0.275 1.192 0.485
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156155442023E+04 -0.94274E-02 -0.35236E-01 1146 0.926E-01 0.149E-01
DAV: 2 -0.156155541625E+04 -0.99601E-03 -0.11831E-02 1302 0.143E-01 0.164E-01
DAV: 3 -0.156155542915E+04 -0.12907E-04 -0.29174E-03 1374 0.391E-02 0.177E-01
DAV: 4 -0.156155520721E+04 0.22194E-03 -0.91757E-04 1329 0.275E-02 0.684E-02
DAV: 5 -0.156155527236E+04 -0.65146E-04 -0.11881E-03 1473 0.222E-02 0.913E-02
DAV: 6 -0.156155518892E+04 0.83438E-04 -0.68166E-04 1302 0.198E-02 0.301E-02
DAV: 7 -0.156155519188E+04 -0.29655E-05 -0.14292E-04 1086 0.104E-02 0.232E-02
DAV: 8 -0.156155518834E+04 0.35418E-05 -0.45139E-05 744 0.604E-03
36 F= -.15615552E+04 E0= -.15615319E+04 d E =-.102008E-01
BRION: g(F)= 0.513E-01 g(S)= 0.731E-03 retain N= 2 mean eig= 2.83
eig: 1.041 4.618
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156158613459E+04 -0.30943E-01 -0.54404E+00 1146 0.366E+00 0.502E-01
DAV: 2 -0.156159772712E+04 -0.11593E-01 -0.14011E-01 1212 0.523E-01 0.479E-01
DAV: 3 -0.156159922971E+04 -0.15026E-02 -0.40152E-02 1365 0.132E-01 0.640E-01
DAV: 4 -0.156159617219E+04 0.30575E-02 -0.10588E-02 1347 0.909E-02 0.190E-01
DAV: 5 -0.156159680295E+04 -0.63075E-03 -0.51137E-03 1374 0.691E-02 0.228E-01
DAV: 6 -0.156159652971E+04 0.27323E-03 -0.26270E-03 1329 0.620E-02 0.145E-01
DAV: 7 -0.156159634500E+04 0.18471E-03 -0.18809E-03 1293 0.339E-02 0.482E-02
DAV: 8 -0.156159634214E+04 0.28625E-05 -0.15607E-04 1212 0.187E-02 0.189E-02
DAV: 9 -0.156159634903E+04 -0.68926E-05 -0.12343E-04 1113 0.103E-02 0.249E-02
DAV: 10 -0.156159634251E+04 0.65187E-05 -0.66853E-05 708 0.498E-03
37 F= -.15615963E+04 E0= -.15615731E+04 d E =-.411542E-01
BRION: g(F)= 0.515E-01 g(S)= 0.716E-03 retain N= 3 mean eig= 2.85
eig: 5.933 2.251 0.366
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156161827371E+04 -0.21925E-01 -0.22551E+00 1146 0.235E+00 0.321E-01
DAV: 2 -0.156162297599E+04 -0.47023E-02 -0.55312E-02 1239 0.336E-01 0.248E-01
DAV: 3 -0.156162356383E+04 -0.58784E-03 -0.55792E-03 1410 0.869E-02 0.354E-01
DAV: 4 -0.156162257629E+04 0.98754E-03 -0.27126E-03 1392 0.576E-02 0.169E-01
DAV: 5 -0.156162267482E+04 -0.98538E-04 -0.42085E-03 1365 0.407E-02 0.168E-01
DAV: 6 -0.156162256109E+04 0.11373E-03 -0.17849E-03 1284 0.403E-02 0.668E-02
DAV: 7 -0.156162252956E+04 0.31532E-04 -0.64650E-04 1311 0.212E-02 0.275E-02
DAV: 8 -0.156162253016E+04 -0.60267E-06 -0.10488E-04 1095 0.115E-02 0.213E-02
DAV: 9 -0.156162252700E+04 0.31615E-05 -0.79015E-05 744 0.718E-03
38 F= -.15616225E+04 E0= -.15615993E+04 d E =-.261845E-01
BRION: g(F)= 0.528E-01 g(S)= 0.982E-03 retain N= 2 mean eig= 3.01
eig: 0.917 5.096
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156164289622E+04 -0.20366E-01 -0.20465E+00 1146 0.225E+00 0.308E-01
DAV: 2 -0.156164712772E+04 -0.42315E-02 -0.51072E-02 1221 0.323E-01 0.197E-01
DAV: 3 -0.156164756663E+04 -0.43891E-03 -0.30846E-03 1374 0.724E-02 0.302E-01
DAV: 4 -0.156164691727E+04 0.64935E-03 -0.21671E-03 1356 0.481E-02 0.149E-01
DAV: 5 -0.156164712091E+04 -0.20364E-03 -0.40193E-03 1383 0.423E-02 0.178E-01
DAV: 6 -0.156164692365E+04 0.19727E-03 -0.25484E-03 1320 0.399E-02 0.771E-02
DAV: 7 -0.156164688399E+04 0.39660E-04 -0.68070E-04 1311 0.207E-02 0.255E-02
DAV: 8 -0.156164688178E+04 0.22009E-05 -0.56335E-05 1077 0.114E-02
39 F= -.15616469E+04 E0= -.15616237E+04 d E =-.243548E-01
BRION: g(F)= 0.566E-01 g(S)= 0.630E-03 retain N= 2 mean eig= 0.69
eig: 0.691 0.691
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156166540957E+04 -0.18526E-01 -0.14964E+00 1146 0.192E+00 0.268E-01
DAV: 2 -0.156166885584E+04 -0.34463E-02 -0.40662E-02 1239 0.278E-01 0.293E-01
DAV: 3 -0.156166901360E+04 -0.15775E-03 -0.11374E-02 1365 0.711E-02 0.331E-01
DAV: 4 -0.156166829040E+04 0.72320E-03 -0.30049E-03 1338 0.491E-02 0.114E-01
DAV: 5 -0.156166842561E+04 -0.13521E-03 -0.25209E-03 1446 0.355E-02 0.127E-01
DAV: 6 -0.156166833826E+04 0.87353E-04 -0.11751E-03 1302 0.332E-02 0.686E-02
DAV: 7 -0.156166830256E+04 0.35695E-04 -0.47079E-04 1302 0.176E-02 0.270E-02
DAV: 8 -0.156166830486E+04 -0.22998E-05 -0.10128E-04 852 0.970E-03 0.224E-02
DAV: 9 -0.156166829956E+04 0.53002E-05 -0.52772E-05 708 0.672E-03
40 F= -.15616683E+04 E0= -.15616451E+04 d E =-.214178E-01
BRION: g(F)= 0.506E-01 g(S)= 0.653E-03 retain N= 3 mean eig= 2.36
eig: 6.086 0.966 0.034
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156168539205E+04 -0.17087E-01 -0.13257E+00 1146 0.181E+00 0.248E-01
DAV: 2 -0.156168833931E+04 -0.29473E-02 -0.34004E-02 1212 0.260E-01 0.248E-01
DAV: 3 -0.156168865864E+04 -0.31933E-03 -0.70376E-03 1383 0.660E-02 0.326E-01
DAV: 4 -0.156168788688E+04 0.77176E-03 -0.26175E-03 1338 0.451E-02 0.879E-02
DAV: 5 -0.156168804899E+04 -0.16211E-03 -0.18579E-03 1320 0.363E-02 0.104E-01
DAV: 6 -0.156168795258E+04 0.96403E-04 -0.12903E-03 1311 0.280E-02 0.439E-02
DAV: 7 -0.156168794967E+04 0.29134E-05 -0.22968E-04 1230 0.124E-02 0.255E-02
DAV: 8 -0.156168794445E+04 0.52231E-05 -0.26893E-05 789 0.916E-03
41 F= -.15616879E+04 E0= -.15616648E+04 d E =-.196449E-01
BRION: g(F)= 0.510E-01 g(S)= 0.870E-03 retain N= 2 mean eig= 0.97
eig: 0.382 1.556
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156171514515E+04 -0.27195E-01 -0.41767E+00 1146 0.320E+00 0.437E-01
DAV: 2 -0.156172371376E+04 -0.85686E-02 -0.10199E-01 1212 0.457E-01 0.323E-01
DAV: 3 -0.156172527118E+04 -0.15574E-02 -0.10961E-02 1401 0.115E-01 0.543E-01
DAV: 4 -0.156172297786E+04 0.22933E-02 -0.65907E-03 1392 0.776E-02 0.187E-01
DAV: 5 -0.156172340682E+04 -0.42896E-03 -0.71383E-03 1374 0.598E-02 0.222E-01
DAV: 6 -0.156172318894E+04 0.21788E-03 -0.47637E-03 1275 0.558E-02 0.119E-01
DAV: 7 -0.156172306474E+04 0.12420E-03 -0.14060E-03 1302 0.303E-02 0.342E-02
DAV: 8 -0.156172306555E+04 -0.80421E-06 -0.95200E-05 1230 0.162E-02
42 F= -.15617231E+04 E0= -.15617000E+04 d E =-.351211E-01
BRION: g(F)= 0.524E-01 g(S)= 0.720E-03 retain N= 3 mean eig= 1.00
eig: 1.946 0.344 0.703
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156173511948E+04 -0.12055E-01 -0.60468E-01 1146 0.122E+00 0.172E-01
DAV: 2 -0.156173646147E+04 -0.13420E-02 -0.16281E-02 1266 0.179E-01 0.145E-01
DAV: 3 -0.156173657260E+04 -0.11113E-03 -0.43117E-03 1383 0.469E-02 0.190E-01
DAV: 4 -0.156173632364E+04 0.24895E-03 -0.19864E-03 1338 0.309E-02 0.918E-02
DAV: 5 -0.156173636175E+04 -0.38103E-04 -0.30223E-04 1428 0.223E-02 0.917E-02
DAV: 6 -0.156173631605E+04 0.45694E-04 -0.19522E-04 1293 0.213E-02 0.321E-02
DAV: 7 -0.156173631197E+04 0.40863E-05 -0.19558E-04 987 0.110E-02 0.172E-02
DAV: 8 -0.156173631114E+04 0.82723E-06 -0.44055E-05 726 0.604E-03
43 F= -.15617363E+04 E0= -.15617131E+04 d E =-.132456E-01
BRION: g(F)= 0.486E-01 g(S)= 0.641E-03 retain N= 3 mean eig= 1.65
eig: 2.445 2.445 0.049
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156176292171E+04 -0.26610E-01 -0.41442E+00 1146 0.319E+00 0.435E-01
DAV: 2 -0.156177182878E+04 -0.89071E-02 -0.10576E-01 1203 0.457E-01 0.403E-01
DAV: 3 -0.156177303614E+04 -0.12074E-02 -0.24319E-02 1383 0.117E-01 0.563E-01
DAV: 4 -0.156177069999E+04 0.23361E-02 -0.78419E-03 1365 0.797E-02 0.173E-01
DAV: 5 -0.156177109673E+04 -0.39674E-03 -0.61685E-03 1473 0.600E-02 0.189E-01
DAV: 6 -0.156177088702E+04 0.20971E-03 -0.39966E-03 1347 0.516E-02 0.974E-02
DAV: 7 -0.156177082661E+04 0.60417E-04 -0.11233E-03 1311 0.253E-02 0.400E-02
DAV: 8 -0.156177082227E+04 0.43349E-05 -0.14673E-04 1239 0.160E-02 0.242E-02
DAV: 9 -0.156177082211E+04 0.16613E-06 -0.89284E-05 852 0.883E-03
44 F= -.15617708E+04 E0= -.15617479E+04 d E =-.345110E-01
BRION: g(F)= 0.519E-01 g(S)= 0.789E-03 retain N= 3 mean eig= 2.43
eig: 5.458 0.922 0.922
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156178668478E+04 -0.15863E-01 -0.11471E+00 1146 0.168E+00 0.232E-01
DAV: 2 -0.156178926710E+04 -0.25823E-02 -0.29604E-02 1239 0.243E-01 0.210E-01
DAV: 3 -0.156178945016E+04 -0.18306E-03 -0.40480E-03 1392 0.652E-02 0.264E-01
DAV: 4 -0.156178897783E+04 0.47233E-03 -0.18542E-03 1356 0.423E-02 0.136E-01
DAV: 5 -0.156178896692E+04 0.10914E-04 -0.23182E-03 1383 0.300E-02 0.106E-01
DAV: 6 -0.156178895251E+04 0.14410E-04 -0.82073E-04 1257 0.290E-02 0.574E-02
DAV: 7 -0.156178892178E+04 0.30727E-04 -0.42472E-04 1320 0.163E-02 0.227E-02
DAV: 8 -0.156178892372E+04 -0.19380E-05 -0.78980E-05 906 0.836E-03
45 F= -.15617889E+04 E0= -.15617659E+04 d E =-.181016E-01
BRION: g(F)= 0.492E-01 g(S)= 0.701E-03 retain N= 2 mean eig= 2.28
eig: 0.094 4.458
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156180880489E+04 -0.19883E-01 -0.20091E+00 1146 0.222E+00 0.304E-01
DAV: 2 -0.156181290342E+04 -0.40985E-02 -0.50168E-02 1221 0.318E-01 0.191E-01
DAV: 3 -0.156181315865E+04 -0.25523E-03 -0.58997E-03 1347 0.690E-02 0.259E-01
DAV: 4 -0.156181276510E+04 0.39355E-03 -0.41086E-03 1365 0.451E-02 0.167E-01
DAV: 5 -0.156181285865E+04 -0.93547E-04 -0.31678E-03 1365 0.405E-02 0.154E-01
DAV: 6 -0.156181272107E+04 0.13758E-03 -0.23514E-03 1302 0.364E-02 0.699E-02
DAV: 7 -0.156181268730E+04 0.33771E-04 -0.69340E-04 1311 0.194E-02 0.271E-02
DAV: 8 -0.156181268773E+04 -0.43206E-06 -0.61561E-05 1059 0.113E-02
46 F= -.15618127E+04 E0= -.15617894E+04 d E =-.237640E-01
BRION: g(F)= 0.518E-01 g(S)= 0.557E-03 retain N= 3 mean eig= 2.67
eig: 6.004 1.326 0.693
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156183149927E+04 -0.18812E-01 -0.17448E+00 1146 0.207E+00 0.284E-01
DAV: 2 -0.156183518578E+04 -0.36865E-02 -0.44531E-02 1221 0.298E-01 0.222E-01
DAV: 3 -0.156183584436E+04 -0.65859E-03 -0.10608E-02 1374 0.727E-02 0.370E-01
DAV: 4 -0.156183483231E+04 0.10121E-02 -0.45231E-03 1374 0.502E-02 0.116E-01
DAV: 5 -0.156183510395E+04 -0.27164E-03 -0.11289E-03 1401 0.397E-02 0.153E-01
DAV: 6 -0.156183491627E+04 0.18768E-03 -0.74305E-04 1338 0.363E-02 0.571E-02
DAV: 7 -0.156183490042E+04 0.15852E-04 -0.44887E-04 1293 0.176E-02 0.246E-02
DAV: 8 -0.156183489694E+04 0.34721E-05 -0.46537E-05 843 0.103E-02
47 F= -.15618349E+04 E0= -.15618118E+04 d E =-.222092E-01
BRION: g(F)= 0.492E-01 g(S)= 0.665E-03 retain N= 3 mean eig= 2.20
eig: 5.416 0.595 0.595
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156184867148E+04 -0.13771E-01 -0.84115E-01 1146 0.144E+00 0.201E-01
DAV: 2 -0.156185083466E+04 -0.21632E-02 -0.23532E-02 1248 0.211E-01 0.265E-01
DAV: 3 -0.156185055129E+04 0.28338E-03 -0.48933E-03 1365 0.601E-02 0.211E-01
DAV: 4 -0.156185038661E+04 0.16468E-03 -0.20912E-03 1329 0.382E-02 0.135E-01
DAV: 5 -0.156185028554E+04 0.10106E-03 -0.19882E-03 1410 0.275E-02 0.712E-02
DAV: 6 -0.156185032943E+04 -0.43889E-04 -0.56993E-04 1257 0.246E-02 0.649E-02
DAV: 7 -0.156185028196E+04 0.47473E-04 -0.36592E-04 1302 0.156E-02 0.202E-02
DAV: 8 -0.156185028614E+04 -0.41764E-05 -0.64459E-05 843 0.732E-03
48 F= -.15618503E+04 E0= -.15618272E+04 d E =-.153892E-01
BRION: g(F)= 0.467E-01 g(S)= 0.630E-03 retain N= 2 mean eig= 0.70
eig: 0.049 1.342
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156187838377E+04 -0.28102E-01 -0.50470E+00 1146 0.352E+00 0.476E-01
DAV: 2 -0.156188852605E+04 -0.10142E-01 -0.12337E-01 1185 0.501E-01 0.302E-01
DAV: 3 -0.156188950134E+04 -0.97528E-03 -0.12565E-02 1356 0.112E-01 0.459E-01
DAV: 4 -0.156188812160E+04 0.13797E-02 -0.76011E-03 1356 0.728E-02 0.243E-01
DAV: 5 -0.156188826522E+04 -0.14362E-03 -0.71894E-03 1365 0.620E-02 0.196E-01
DAV: 6 -0.156188805816E+04 0.20706E-03 -0.40138E-03 1284 0.552E-02 0.782E-02
DAV: 7 -0.156188803655E+04 0.21605E-04 -0.78020E-04 1311 0.254E-02 0.455E-02
DAV: 8 -0.156188802087E+04 0.15685E-04 -0.10337E-04 1221 0.167E-02 0.221E-02
DAV: 9 -0.156188802367E+04 -0.28029E-05 -0.13490E-04 879 0.982E-03 0.238E-02
DAV: 10 -0.156188801845E+04 0.52182E-05 -0.51458E-05 690 0.621E-03
49 F= -.15618880E+04 E0= -.15618649E+04 d E =-.377323E-01
BRION: g(F)= 0.466E-01 g(S)= 0.663E-03 retain N= 3 mean eig= 2.15
eig: 5.889 0.287 0.287
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156190896450E+04 -0.20941E-01 -0.23777E+00 1146 0.242E+00 0.325E-01
DAV: 2 -0.156191394330E+04 -0.49788E-02 -0.59156E-02 1221 0.345E-01 0.277E-01
DAV: 3 -0.156191487131E+04 -0.92801E-03 -0.13339E-02 1392 0.841E-02 0.444E-01
DAV: 4 -0.156191337647E+04 0.14948E-02 -0.48023E-03 1374 0.585E-02 0.114E-01
DAV: 5 -0.156191385195E+04 -0.47548E-03 -0.20517E-03 1338 0.516E-02 0.183E-01
DAV: 6 -0.156191350880E+04 0.34315E-03 -0.13166E-03 1329 0.394E-02 0.468E-02
DAV: 7 -0.156191352144E+04 -0.12639E-04 -0.34012E-04 1293 0.168E-02 0.322E-02
DAV: 8 -0.156191351252E+04 0.89256E-05 -0.10178E-04 1059 0.113E-02 0.135E-02
DAV: 9 -0.156191351519E+04 -0.26726E-05 -0.65166E-05 762 0.707E-03
50 F= -.15619135E+04 E0= -.15618904E+04 d E =-.254967E-01
BRION: g(F)= 0.493E-01 g(S)= 0.434E-03 retain N= 3 mean eig= 1.78
eig: 0.589 2.368 2.368
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156193102649E+04 -0.17514E-01 -0.16335E+00 1146 0.200E+00 0.277E-01
DAV: 2 -0.156193502658E+04 -0.40001E-02 -0.46415E-02 1248 0.292E-01 0.329E-01
DAV: 3 -0.156193480169E+04 0.22489E-03 -0.11707E-02 1374 0.799E-02 0.308E-01
DAV: 4 -0.156193435721E+04 0.44448E-03 -0.34672E-03 1347 0.522E-02 0.173E-01
DAV: 5 -0.156193421796E+04 0.13925E-03 -0.35115E-03 1482 0.370E-02 0.994E-02
DAV: 6 -0.156193425799E+04 -0.40035E-04 -0.12006E-03 1275 0.324E-02 0.702E-02
DAV: 7 -0.156193420789E+04 0.50103E-04 -0.52075E-04 1338 0.192E-02 0.295E-02
DAV: 8 -0.156193421100E+04 -0.31063E-05 -0.94956E-05 1032 0.999E-03
51 F= -.15619342E+04 E0= -.15619113E+04 d E =-.206958E-01
BRION: g(F)= 0.506E-01 g(S)= 0.779E-03 retain N= 3 mean eig= 3.63
eig: 1.580 1.580 7.717
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156195406622E+04 -0.19858E-01 -0.21446E+00 1146 0.230E+00 0.316E-01
DAV: 2 -0.156195873611E+04 -0.46699E-02 -0.54105E-02 1221 0.332E-01 0.265E-01
DAV: 3 -0.156195923750E+04 -0.50139E-03 -0.51440E-03 1392 0.864E-02 0.364E-01
DAV: 4 -0.156195829960E+04 0.93789E-03 -0.31206E-03 1383 0.576E-02 0.176E-01
DAV: 5 -0.156195830459E+04 -0.49814E-05 -0.37116E-03 1365 0.412E-02 0.142E-01
DAV: 6 -0.156195835669E+04 -0.52102E-04 -0.23139E-03 1311 0.409E-02 0.114E-01
DAV: 7 -0.156195820895E+04 0.14774E-03 -0.12515E-03 1320 0.269E-02 0.226E-02
DAV: 8 -0.156195821991E+04 -0.10963E-04 -0.10795E-04 1230 0.121E-02 0.218E-02
DAV: 9 -0.156195821648E+04 0.34254E-05 -0.81582E-05 735 0.661E-03
52 F= -.15619582E+04 E0= -.15619352E+04 d E =-.240055E-01
BRION: g(F)= 0.494E-01 g(S)= 0.546E-03 retain N= 2 mean eig= 0.34
eig: 0.604 0.085
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156197529822E+04 -0.17078E-01 -0.20586E+00 1146 0.225E+00 0.323E-01
DAV: 2 -0.156198073821E+04 -0.54400E-02 -0.65515E-02 1266 0.336E-01 0.389E-01
DAV: 3 -0.156198007903E+04 0.65918E-03 -0.17452E-02 1392 0.959E-02 0.325E-01
DAV: 4 -0.156197973916E+04 0.33988E-03 -0.46221E-03 1347 0.603E-02 0.247E-01
DAV: 5 -0.156197937096E+04 0.36819E-03 -0.45590E-03 1401 0.438E-02 0.120E-01
DAV: 6 -0.156197952982E+04 -0.15885E-03 -0.27826E-03 1356 0.415E-02 0.137E-01
DAV: 7 -0.156197934396E+04 0.18586E-03 -0.16989E-03 1338 0.303E-02 0.414E-02
DAV: 8 -0.156197935407E+04 -0.10111E-04 -0.25668E-04 1212 0.141E-02 0.328E-02
DAV: 9 -0.156197934202E+04 0.12045E-04 -0.79382E-05 771 0.897E-03 0.890E-03
DAV: 10 -0.156197934266E+04 -0.63312E-06 -0.10919E-05 681 0.574E-03
53 F= -.15619793E+04 E0= -.15619562E+04 d E =-.211262E-01
BRION: g(F)= 0.703E-01 g(S)= 0.709E-03 retain N= 3 mean eig= 0.54
eig: 1.135 0.239 0.239
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156198853057E+04 -0.91885E-02 -0.37134E-01 1146 0.947E-01 0.156E-01
DAV: 2 -0.156199010736E+04 -0.15768E-02 -0.16409E-02 1329 0.155E-01 0.312E-01
DAV: 3 -0.156198945165E+04 0.65571E-03 -0.48126E-03 1338 0.500E-02 0.142E-01
DAV: 4 -0.156198943610E+04 0.15547E-04 -0.13534E-03 1293 0.290E-02 0.102E-01
DAV: 5 -0.156198936064E+04 0.75460E-04 -0.12930E-03 1311 0.215E-02 0.621E-02
DAV: 6 -0.156198937403E+04 -0.13388E-04 -0.71197E-04 1320 0.209E-02 0.614E-02
DAV: 7 -0.156198933041E+04 0.43619E-04 -0.36676E-04 1104 0.148E-02 0.197E-02
DAV: 8 -0.156198933455E+04 -0.41344E-05 -0.49883E-05 834 0.707E-03
54 F= -.15619893E+04 E0= -.15619664E+04 d E =-.999189E-02
BRION: g(F)= 0.446E-01 g(S)= 0.516E-03 retain N= 2 mean eig= 3.19
eig: 0.042 6.347
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156201637445E+04 -0.27044E-01 -0.52474E+00 1146 0.359E+00 0.485E-01
DAV: 2 -0.156202811384E+04 -0.11739E-01 -0.13086E-01 1221 0.514E-01 0.505E-01
DAV: 3 -0.156202894968E+04 -0.83584E-03 -0.21395E-02 1392 0.134E-01 0.598E-01
DAV: 4 -0.156202635114E+04 0.25985E-02 -0.83169E-03 1338 0.864E-02 0.198E-01
DAV: 5 -0.156202688363E+04 -0.53249E-03 -0.87705E-03 1419 0.647E-02 0.244E-01
DAV: 6 -0.156202651722E+04 0.36641E-03 -0.45086E-03 1275 0.611E-02 0.105E-01
DAV: 7 -0.156202646435E+04 0.52870E-04 -0.13252E-03 1302 0.288E-02 0.504E-02
DAV: 8 -0.156202645870E+04 0.56454E-05 -0.25741E-04 1257 0.169E-02 0.334E-02
DAV: 9 -0.156202644883E+04 0.98734E-05 -0.15489E-04 942 0.116E-02 0.155E-02
DAV: 10 -0.156202644826E+04 0.57222E-06 -0.18572E-05 708 0.587E-03
55 F= -.15620264E+04 E0= -.15620034E+04 d E =-.371137E-01
BRION: g(F)= 0.481E-01 g(S)= 0.718E-03 retain N= 3 mean eig= 2.97
eig: 0.659 0.659 7.585
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156203587149E+04 -0.94227E-02 -0.40229E-01 1146 0.997E-01 0.146E-01
DAV: 2 -0.156203698482E+04 -0.11133E-02 -0.13422E-02 1284 0.152E-01 0.180E-01
DAV: 3 -0.156203677821E+04 0.20661E-03 -0.28912E-03 1338 0.467E-02 0.145E-01
DAV: 4 -0.156203671470E+04 0.63508E-04 -0.94642E-04 1329 0.274E-02 0.109E-01
DAV: 5 -0.156203664484E+04 0.69861E-04 -0.75857E-04 1311 0.206E-02 0.551E-02
DAV: 6 -0.156203668099E+04 -0.36150E-04 -0.65371E-04 1284 0.192E-02 0.696E-02
DAV: 7 -0.156203663336E+04 0.47627E-04 -0.33169E-04 1212 0.148E-02 0.113E-02
DAV: 8 -0.156203663923E+04 -0.58624E-05 -0.50440E-05 825 0.622E-03
56 F= -.15620366E+04 E0= -.15620135E+04 d E =-.101910E-01
BRION: g(F)= 0.443E-01 g(S)= 0.509E-03 retain N= 2 mean eig= 2.80
eig: 1.098 4.506
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156206129324E+04 -0.24660E-01 -0.39413E+00 1146 0.311E+00 0.422E-01
DAV: 2 -0.156206973621E+04 -0.84430E-02 -0.10378E-01 1230 0.447E-01 0.341E-01
DAV: 3 -0.156207003049E+04 -0.29428E-03 -0.26274E-02 1383 0.115E-01 0.401E-01
DAV: 4 -0.156206903611E+04 0.99438E-03 -0.10294E-02 1365 0.724E-02 0.259E-01
DAV: 5 -0.156206893892E+04 0.97188E-04 -0.44810E-03 1365 0.532E-02 0.186E-01
DAV: 6 -0.156206902151E+04 -0.82585E-04 -0.27603E-03 1311 0.516E-02 0.147E-01
DAV: 7 -0.156206881107E+04 0.21044E-03 -0.18728E-03 1302 0.334E-02 0.392E-02
DAV: 8 -0.156206883070E+04 -0.19628E-04 -0.28685E-04 1257 0.153E-02 0.404E-02
DAV: 9 -0.156206881317E+04 0.17528E-04 -0.13763E-04 1032 0.114E-02 0.113E-02
DAV: 10 -0.156206881397E+04 -0.80026E-06 -0.11813E-05 672 0.574E-03
57 F= -.15620688E+04 E0= -.15620458E+04 d E =-.321747E-01
BRION: g(F)= 0.449E-01 g(S)= 0.566E-03 retain N= 2 mean eig= 1.36
eig: 0.343 2.380
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156208581819E+04 -0.17005E-01 -0.15075E+00 1146 0.193E+00 0.260E-01
DAV: 2 -0.156208925080E+04 -0.34326E-02 -0.38535E-02 1221 0.277E-01 0.283E-01
DAV: 3 -0.156208940708E+04 -0.15627E-03 -0.74222E-03 1401 0.716E-02 0.323E-01
DAV: 4 -0.156208872274E+04 0.68434E-03 -0.27249E-03 1338 0.472E-02 0.114E-01
DAV: 5 -0.156208880781E+04 -0.85076E-04 -0.25880E-03 1500 0.351E-02 0.112E-01
DAV: 6 -0.156208875451E+04 0.53306E-04 -0.13719E-03 1293 0.309E-02 0.606E-02
DAV: 7 -0.156208872836E+04 0.26145E-04 -0.42055E-04 1293 0.164E-02 0.238E-02
DAV: 8 -0.156208873118E+04 -0.28170E-05 -0.59928E-05 906 0.915E-03
58 F= -.15620887E+04 E0= -.15620658E+04 d E =-.199172E-01
BRION: g(F)= 0.433E-01 g(S)= 0.459E-03 retain N= 3 mean eig= 2.11
eig: 0.526 2.909 2.909
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156212117694E+04 -0.32449E-01 -0.12865E+01 1146 0.561E+00 0.755E-01
DAV: 2 -0.156214840575E+04 -0.27229E-01 -0.31396E-01 1221 0.802E-01 0.583E-01
DAV: 3 -0.156215090225E+04 -0.24965E-02 -0.28514E-02 1410 0.206E-01 0.726E-01
DAV: 4 -0.156214630645E+04 0.45958E-02 -0.80434E-03 1374 0.133E-01 0.394E-01
DAV: 5 -0.156214672223E+04 -0.41578E-03 -0.18811E-02 1365 0.890E-02 0.400E-01
DAV: 6 -0.156214637057E+04 0.35166E-03 -0.85154E-03 1320 0.933E-02 0.200E-01
DAV: 7 -0.156214602285E+04 0.34772E-03 -0.52890E-03 1338 0.511E-02 0.693E-02
DAV: 8 -0.156214603593E+04 -0.13074E-04 -0.75745E-04 1302 0.281E-02 0.547E-02
DAV: 9 -0.156214601089E+04 0.25036E-04 -0.45977E-04 1311 0.174E-02 0.248E-02
DAV: 10 -0.156214600903E+04 0.18586E-05 -0.52734E-05 888 0.871E-03
59 F= -.15621460E+04 E0= -.15621229E+04 d E =-.572779E-01
BRION: g(F)= 0.466E-01 g(S)= 0.680E-03 retain N= 2 mean eig= 2.43
eig: 1.036 3.815
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156213891265E+04 0.70982E-02 -0.24916E-01 1146 0.783E-01 0.136E-01
DAV: 2 -0.156214038948E+04 -0.14768E-02 -0.14988E-02 1356 0.138E-01 0.317E-01
DAV: 3 -0.156213925174E+04 0.11377E-02 -0.77211E-03 1347 0.615E-02 0.800E-02
DAV: 4 -0.156213937251E+04 -0.12077E-03 -0.79376E-04 1275 0.247E-02 0.117E-01
DAV: 5 -0.156213927762E+04 0.94884E-04 -0.33375E-04 1284 0.175E-02 0.446E-02
DAV: 6 -0.156213929824E+04 -0.20622E-04 -0.35519E-04 1248 0.157E-02 0.469E-02
DAV: 7 -0.156213927562E+04 0.22627E-04 -0.27756E-04 1050 0.113E-02 0.180E-02
DAV: 8 -0.156213927662E+04 -0.10061E-05 -0.81691E-05 834 0.554E-03
60 F= -.15621393E+04 E0= -.15621163E+04 d E =0.673241E-02
BRION: g(F)= 0.434E-01 g(S)= 0.449E-03 retain N= 1 mean eig= 0.02
eig: 0.021
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156216811456E+04 -0.28839E-01 -0.78376E+00 1146 0.438E+00 0.590E-01
DAV: 2 -0.156218532121E+04 -0.17207E-01 -0.20617E-01 1221 0.628E-01 0.590E-01
DAV: 3 -0.156218683445E+04 -0.15132E-02 -0.58774E-02 1374 0.157E-01 0.721E-01
DAV: 4 -0.156218309494E+04 0.37395E-02 -0.13127E-02 1356 0.107E-01 0.251E-01
DAV: 5 -0.156218364976E+04 -0.55482E-03 -0.78334E-03 1383 0.773E-02 0.265E-01
DAV: 6 -0.156218349556E+04 0.15421E-03 -0.45663E-03 1329 0.747E-02 0.191E-01
DAV: 7 -0.156218315146E+04 0.34410E-03 -0.34798E-03 1329 0.438E-02 0.602E-02
DAV: 8 -0.156218315849E+04 -0.70364E-05 -0.31695E-04 1248 0.224E-02 0.344E-02
DAV: 9 -0.156218315618E+04 0.23125E-05 -0.22477E-04 1212 0.118E-02 0.246E-02
DAV: 10 -0.156218315129E+04 0.48936E-05 -0.42576E-05 726 0.637E-03
61 F= -.15621832E+04 E0= -.15621602E+04 d E =-.438747E-01
BRION: g(F)= 0.520E-01 g(S)= 0.467E-03 retain N= 2 mean eig= 0.39
eig: 0.116 0.672
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156219055366E+04 -0.73975E-02 -0.27398E-01 1146 0.822E-01 0.126E-01
DAV: 2 -0.156219150092E+04 -0.94726E-03 -0.10576E-02 1320 0.130E-01 0.214E-01
DAV: 3 -0.156219121822E+04 0.28270E-03 -0.32120E-03 1338 0.381E-02 0.118E-01
DAV: 4 -0.156219118791E+04 0.30307E-04 -0.51851E-04 1302 0.235E-02 0.801E-02
DAV: 5 -0.156219115317E+04 0.34739E-04 -0.46141E-04 1284 0.182E-02 0.520E-02
DAV: 6 -0.156219116158E+04 -0.84064E-05 -0.28063E-04 1257 0.172E-02 0.460E-02
DAV: 7 -0.156219113469E+04 0.26889E-04 -0.19810E-04 906 0.118E-02 0.127E-02
DAV: 8 -0.156219113783E+04 -0.31411E-05 -0.45672E-05 798 0.538E-03
62 F= -.15621911E+04 E0= -.15621681E+04 d E =-.798655E-02
BRION: g(F)= 0.421E-01 g(S)= 0.472E-03 retain N= 1 mean eig= 0.14
eig: 0.136
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156221872013E+04 -0.27585E-01 -0.64983E+00 1146 0.399E+00 0.537E-01
DAV: 2 -0.156223266146E+04 -0.13941E-01 -0.15978E-01 1221 0.571E-01 0.434E-01
DAV: 3 -0.156223350715E+04 -0.84569E-03 -0.19179E-02 1401 0.150E-01 0.490E-01
DAV: 4 -0.156223123448E+04 0.22727E-02 -0.46634E-03 1347 0.943E-02 0.234E-01
DAV: 5 -0.156223198581E+04 -0.75133E-03 -0.86724E-03 1383 0.666E-02 0.360E-01
DAV: 6 -0.156223125555E+04 0.73027E-03 -0.40076E-03 1356 0.659E-02 0.105E-01
DAV: 7 -0.156223125751E+04 -0.19622E-05 -0.17330E-03 1329 0.309E-02 0.550E-02
DAV: 8 -0.156223124562E+04 0.11891E-04 -0.37342E-04 1293 0.198E-02 0.337E-02
DAV: 9 -0.156223123890E+04 0.67139E-05 -0.19749E-04 1131 0.122E-02 0.192E-02
DAV: 10 -0.156223123680E+04 0.20986E-05 -0.32130E-05 717 0.636E-03
63 F= -.15622312E+04 E0= -.15622082E+04 d E =-.400990E-01
BRION: g(F)= 0.446E-01 g(S)= 0.447E-03 retain N= 2 mean eig= 0.27
eig: 0.275 0.275
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156224060173E+04 -0.93628E-02 -0.43284E-01 1146 0.103E+00 0.156E-01
DAV: 2 -0.156224233192E+04 -0.17302E-02 -0.19931E-02 1374 0.163E-01 0.356E-01
DAV: 3 -0.156224141306E+04 0.91886E-03 -0.91643E-03 1347 0.522E-02 0.128E-01
DAV: 4 -0.156224152970E+04 -0.11665E-03 -0.56052E-04 1347 0.306E-02 0.120E-01
DAV: 5 -0.156224140435E+04 0.12535E-03 -0.31026E-04 1347 0.224E-02 0.460E-02
DAV: 6 -0.156224144179E+04 -0.37436E-04 -0.41760E-04 1275 0.181E-02 0.566E-02
DAV: 7 -0.156224140750E+04 0.34285E-04 -0.39762E-04 1077 0.115E-02 0.145E-02
DAV: 8 -0.156224141001E+04 -0.25067E-05 -0.17517E-05 744 0.512E-03
64 F= -.15622414E+04 E0= -.15622184E+04 d E =-.101732E-01
BRION: g(F)= 0.416E-01 g(S)= 0.513E-03 retain N= 1 mean eig= 0.04
eig: 0.042
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156226802353E+04 -0.26616E-01 -0.58071E+00 1146 0.377E+00 0.511E-01
DAV: 2 -0.156228089376E+04 -0.12870E-01 -0.15532E-01 1221 0.545E-01 0.447E-01
DAV: 3 -0.156228066620E+04 0.22757E-03 -0.33384E-02 1356 0.147E-01 0.457E-01
DAV: 4 -0.156227927568E+04 0.13905E-02 -0.13281E-02 1356 0.909E-02 0.268E-01
DAV: 5 -0.156227947870E+04 -0.20303E-03 -0.59426E-03 1356 0.653E-02 0.270E-01
DAV: 6 -0.156227952156E+04 -0.42858E-04 -0.26310E-03 1338 0.635E-02 0.224E-01
DAV: 7 -0.156227908319E+04 0.43837E-03 -0.33405E-03 1311 0.471E-02 0.496E-02
DAV: 8 -0.156227912278E+04 -0.39592E-04 -0.72784E-04 1275 0.195E-02 0.497E-02
DAV: 9 -0.156227909666E+04 0.26118E-04 -0.27339E-04 1149 0.141E-02 0.138E-02
DAV: 10 -0.156227909776E+04 -0.11013E-05 -0.15369E-05 753 0.627E-03
65 F= -.15622791E+04 E0= -.15622560E+04 d E =-.376878E-01
BRION: g(F)= 0.435E-01 g(S)= 0.377E-03 retain N= 2 mean eig= 0.63
eig: 0.236 1.022
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156228855111E+04 -0.94544E-02 -0.44810E-01 1146 0.105E+00 0.156E-01
DAV: 2 -0.156229016553E+04 -0.16144E-02 -0.14988E-02 1329 0.165E-01 0.273E-01
DAV: 3 -0.156228940930E+04 0.75623E-03 -0.42451E-03 1329 0.587E-02 0.956E-02
DAV: 4 -0.156228940000E+04 0.92961E-05 -0.51891E-04 1185 0.248E-02 0.579E-02
DAV: 5 -0.156228944300E+04 -0.42997E-04 -0.72911E-04 1410 0.206E-02 0.901E-02
DAV: 6 -0.156228942876E+04 0.14237E-04 -0.47479E-04 1329 0.181E-02 0.762E-02
DAV: 7 -0.156228938569E+04 0.43078E-04 -0.27007E-04 987 0.130E-02 0.187E-02
DAV: 8 -0.156228939036E+04 -0.46735E-05 -0.82732E-05 915 0.648E-03
66 F= -.15622894E+04 E0= -.15622663E+04 d E =-.102926E-01
BRION: g(F)= 0.411E-01 g(S)= 0.452E-03 retain N= 2 mean eig= 3.55
eig: 0.940 6.164
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156231154943E+04 -0.22164E-01 -0.34351E+00 1146 0.290E+00 0.387E-01
DAV: 2 -0.156231893308E+04 -0.73837E-02 -0.84743E-02 1212 0.414E-01 0.328E-01
DAV: 3 -0.156231986629E+04 -0.93321E-03 -0.10559E-02 1374 0.106E-01 0.471E-01
DAV: 4 -0.156231821472E+04 0.16516E-02 -0.49514E-03 1374 0.704E-02 0.191E-01
DAV: 5 -0.156231840332E+04 -0.18860E-03 -0.55142E-03 1383 0.493E-02 0.188E-01
DAV: 6 -0.156231830787E+04 0.95450E-04 -0.29509E-03 1293 0.505E-02 0.104E-01
DAV: 7 -0.156231821258E+04 0.95286E-04 -0.12275E-03 1311 0.270E-02 0.341E-02
DAV: 8 -0.156231821862E+04 -0.60365E-05 -0.18588E-04 1230 0.138E-02 0.307E-02
DAV: 9 -0.156231820915E+04 0.94720E-05 -0.11920E-04 816 0.963E-03 0.121E-02
DAV: 10 -0.156231820922E+04 -0.72789E-07 -0.12830E-05 681 0.545E-03
67 F= -.15623182E+04 E0= -.15622951E+04 d E =-.288189E-01
BRION: g(F)= 0.415E-01 g(S)= 0.451E-03 retain N= 2 mean eig= 0.22
eig: 0.140 0.301
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156233509454E+04 -0.16885E-01 -0.16671E+00 1146 0.202E+00 0.277E-01
DAV: 2 -0.156233914689E+04 -0.40523E-02 -0.49197E-02 1248 0.295E-01 0.322E-01
DAV: 3 -0.156233870402E+04 0.44287E-03 -0.15270E-02 1365 0.821E-02 0.275E-01
DAV: 4 -0.156233845483E+04 0.24918E-03 -0.43844E-03 1338 0.520E-02 0.192E-01
DAV: 5 -0.156233828351E+04 0.17132E-03 -0.12049E-03 1365 0.377E-02 0.112E-01
DAV: 6 -0.156233835729E+04 -0.73780E-04 -0.11903E-03 1356 0.337E-02 0.109E-01
DAV: 7 -0.156233824332E+04 0.11398E-03 -0.94408E-04 1320 0.253E-02 0.175E-02
DAV: 8 -0.156233825238E+04 -0.90635E-05 -0.49999E-05 1140 0.975E-03
68 F= -.15623383E+04 E0= -.15623152E+04 d E =-.200432E-01
BRION: g(F)= 0.403E-01 g(S)= 0.459E-03 retain N= 2 mean eig= 1.97
eig: 0.254 3.694
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156235945130E+04 -0.21208E-01 -0.31309E+00 1146 0.277E+00 0.373E-01
DAV: 2 -0.156236607827E+04 -0.66270E-02 -0.79944E-02 1203 0.398E-01 0.285E-01
DAV: 3 -0.156236627655E+04 -0.19827E-03 -0.15231E-02 1365 0.998E-02 0.299E-01
DAV: 4 -0.156236554388E+04 0.73266E-03 -0.59493E-03 1347 0.642E-02 0.161E-01
DAV: 5 -0.156236566772E+04 -0.12384E-03 -0.39747E-03 1374 0.467E-02 0.179E-01
DAV: 6 -0.156236588529E+04 -0.21757E-03 -0.24686E-03 1392 0.452E-02 0.219E-01
DAV: 7 -0.156236547453E+04 0.41076E-03 -0.11321E-03 1356 0.341E-02 0.314E-02
DAV: 8 -0.156236551255E+04 -0.38024E-04 -0.26324E-04 1266 0.155E-02 0.358E-02
DAV: 9 -0.156236550094E+04 0.11615E-04 -0.15137E-04 978 0.932E-03 0.111E-02
DAV: 10 -0.156236550164E+04 -0.69900E-06 -0.10800E-05 672 0.513E-03
69 F= -.15623655E+04 E0= -.15623425E+04 d E =-.272493E-01
BRION: g(F)= 0.412E-01 g(S)= 0.323E-03 retain N= 3 mean eig= 2.26
eig: 2.764 2.764 1.265
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156239480999E+04 -0.29309E-01 -0.19066E+01 1146 0.683E+00 0.906E-01
DAV: 2 -0.156243378276E+04 -0.38973E-01 -0.45975E-01 1203 0.970E-01 0.601E-01
DAV: 3 -0.156244050194E+04 -0.67192E-02 -0.35360E-02 1374 0.223E-01 0.104E+00
DAV: 4 -0.156243123236E+04 0.92696E-02 -0.19427E-02 1374 0.151E-01 0.322E-01
DAV: 5 -0.156243480862E+04 -0.35763E-02 -0.23901E-02 1320 0.144E-01 0.556E-01
DAV: 6 -0.156243180714E+04 0.30015E-02 -0.16478E-02 1302 0.109E-01 0.113E-01
DAV: 7 -0.156243203245E+04 -0.22532E-03 -0.22188E-03 1239 0.453E-02 0.909E-02
DAV: 8 -0.156243196378E+04 0.68669E-04 -0.94728E-04 1329 0.282E-02 0.423E-02
DAV: 9 -0.156243197129E+04 -0.75013E-05 -0.42216E-04 1302 0.194E-02 0.420E-02
DAV: 10 -0.156243195095E+04 0.20335E-04 -0.20675E-04 1005 0.109E-02 0.137E-02
DAV: 11 -0.156243195248E+04 -0.15323E-05 -0.11787E-05 717 0.548E-03
70 F= -.15624320E+04 E0= -.15624089E+04 d E =-.664508E-01
BRION: g(F)= 0.472E-01 g(S)= 0.695E-03 retain N= 3 mean eig= 2.95
eig: 1.170 1.170 6.518
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156238026735E+04 0.51684E-01 -0.66555E+00 1146 0.404E+00 0.532E-01
DAV: 2 -0.156239434281E+04 -0.14075E-01 -0.16276E-01 1230 0.574E-01 0.390E-01
DAV: 3 -0.156239540307E+04 -0.10603E-02 -0.16451E-02 1392 0.143E-01 0.494E-01
DAV: 4 -0.156239309708E+04 0.23060E-02 -0.63312E-03 1356 0.939E-02 0.191E-01
DAV: 5 -0.156239480663E+04 -0.17096E-02 -0.11833E-02 1374 0.833E-02 0.508E-01
DAV: 6 -0.156239307717E+04 0.17295E-02 -0.11041E-02 1347 0.674E-02 0.105E-01
DAV: 7 -0.156239322599E+04 -0.14881E-03 -0.16633E-03 1221 0.299E-02 0.601E-02
DAV: 8 -0.156239319932E+04 0.26674E-04 -0.33720E-04 1248 0.217E-02 0.232E-02
DAV: 9 -0.156239320275E+04 -0.34312E-05 -0.13712E-04 1212 0.132E-02 0.227E-02
DAV: 10 -0.156239319640E+04 0.63455E-05 -0.64126E-05 789 0.594E-03
71 F= -.15623932E+04 E0= -.15623701E+04 d E =0.387561E-01
BRION: g(F)= 0.418E-01 g(S)= 0.380E-03 retain N= 1 mean eig= 0.39
eig: 0.392
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156242222851E+04 -0.29026E-01 -0.12036E+01 1146 0.543E+00 0.728E-01
DAV: 2 -0.156244738238E+04 -0.25154E-01 -0.30371E-01 1212 0.779E-01 0.535E-01
DAV: 3 -0.156244924857E+04 -0.18662E-02 -0.39203E-02 1365 0.191E-01 0.708E-01
DAV: 4 -0.156244614043E+04 0.31081E-02 -0.14378E-02 1338 0.124E-01 0.445E-01
DAV: 5 -0.156244549578E+04 0.64465E-03 -0.16047E-02 1356 0.932E-02 0.271E-01
DAV: 6 -0.156244625599E+04 -0.76021E-03 -0.11342E-02 1302 0.926E-02 0.293E-01
DAV: 7 -0.156244531406E+04 0.94193E-03 -0.64724E-03 1311 0.607E-02 0.525E-02
DAV: 8 -0.156244536134E+04 -0.47282E-04 -0.32841E-04 1248 0.276E-02 0.351E-02
DAV: 9 -0.156244536626E+04 -0.49177E-05 -0.33580E-04 1329 0.150E-02 0.356E-02
DAV: 10 -0.156244535336E+04 0.12901E-04 -0.12554E-04 816 0.845E-03 0.102E-02
DAV: 11 -0.156244535394E+04 -0.58179E-06 -0.54624E-06 663 0.487E-03
72 F= -.15624454E+04 E0= -.15624224E+04 d E =-.521575E-01
BRION: g(F)= 0.509E-01 g(S)= 0.163E-03 retain N= 2 mean eig= 1.10
eig: 0.722 1.469
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156245301288E+04 -0.76595E-02 -0.31021E-01 1146 0.875E-01 0.132E-01
DAV: 2 -0.156245400335E+04 -0.99048E-03 -0.13080E-02 1338 0.140E-01 0.175E-01
DAV: 3 -0.156245372203E+04 0.28132E-03 -0.37449E-03 1356 0.401E-02 0.948E-02
DAV: 4 -0.156245371128E+04 0.10758E-04 -0.84606E-04 1275 0.222E-02 0.912E-02
DAV: 5 -0.156245367805E+04 0.33228E-04 -0.48917E-04 1239 0.175E-02 0.715E-02
DAV: 6 -0.156245369003E+04 -0.11985E-04 -0.39124E-04 1293 0.181E-02 0.648E-02
DAV: 7 -0.156245364527E+04 0.44768E-04 -0.20142E-04 1167 0.146E-02 0.158E-02
DAV: 8 -0.156245365052E+04 -0.52506E-05 -0.71937E-05 870 0.682E-03
73 F= -.15624537E+04 E0= -.15624305E+04 d E =-.829658E-02
BRION: g(F)= 0.388E-01 g(S)= 0.419E-03 retain N= 1 mean eig= 0.01
eig: 0.012
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156247846650E+04 -0.24821E-01 -0.60767E+00 1146 0.386E+00 0.513E-01
DAV: 2 -0.156249118275E+04 -0.12716E-01 -0.15457E-01 1221 0.553E-01 0.364E-01
DAV: 3 -0.156249183132E+04 -0.64857E-03 -0.32238E-02 1437 0.129E-01 0.432E-01
DAV: 4 -0.156249041994E+04 0.14114E-02 -0.16507E-02 1428 0.866E-02 0.263E-01
DAV: 5 -0.156249084452E+04 -0.42459E-03 -0.65700E-03 1347 0.644E-02 0.305E-01
DAV: 6 -0.156249047866E+04 0.36586E-03 -0.61485E-03 1293 0.653E-02 0.147E-01
DAV: 7 -0.156249030084E+04 0.17781E-03 -0.26752E-03 1311 0.364E-02 0.425E-02
DAV: 8 -0.156249031427E+04 -0.13430E-04 -0.17045E-04 1293 0.197E-02 0.416E-02
DAV: 9 -0.156249029934E+04 0.14938E-04 -0.11924E-04 1095 0.127E-02 0.178E-02
DAV: 10 -0.156249029832E+04 0.10139E-05 -0.18036E-05 807 0.668E-03
74 F= -.15624903E+04 E0= -.15624672E+04 d E =-.366478E-01
BRION: g(F)= 0.457E-01 g(S)= 0.451E-03 retain N= 2 mean eig= 0.13
eig: 0.044 0.210
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156249798570E+04 -0.76864E-02 -0.30936E-01 1146 0.874E-01 0.146E-01
DAV: 2 -0.156249911118E+04 -0.11255E-02 -0.15943E-02 1311 0.148E-01 0.225E-01
DAV: 3 -0.156249856611E+04 0.54508E-03 -0.57104E-03 1329 0.525E-02 0.101E-01
DAV: 4 -0.156249861232E+04 -0.46210E-04 -0.68101E-04 1284 0.262E-02 0.114E-01
DAV: 5 -0.156249852587E+04 0.86445E-04 -0.49902E-04 1266 0.199E-02 0.595E-02
DAV: 6 -0.156249854598E+04 -0.20111E-04 -0.63823E-04 1311 0.161E-02 0.633E-02
DAV: 7 -0.156249851173E+04 0.34255E-04 -0.25027E-04 1131 0.132E-02 0.173E-02
DAV: 8 -0.156249851493E+04 -0.32073E-05 -0.72627E-05 798 0.654E-03
75 F= -.15624985E+04 E0= -.15624755E+04 d E =-.821661E-02
BRION: g(F)= 0.383E-01 g(S)= 0.361E-03 retain N= 1 mean eig= 0.21
eig: 0.212
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156252311267E+04 -0.24601E-01 -0.58351E+00 1146 0.378E+00 0.508E-01
DAV: 2 -0.156253589965E+04 -0.12787E-01 -0.15248E-01 1239 0.545E-01 0.458E-01
DAV: 3 -0.156253675955E+04 -0.85991E-03 -0.30987E-02 1392 0.143E-01 0.583E-01
DAV: 4 -0.156253461658E+04 0.21430E-02 -0.95943E-03 1374 0.928E-02 0.285E-01
DAV: 5 -0.156253445398E+04 0.16260E-03 -0.79813E-03 1410 0.678E-02 0.188E-01
DAV: 6 -0.156253478582E+04 -0.33185E-03 -0.79749E-03 1356 0.610E-02 0.202E-01
DAV: 7 -0.156253435925E+04 0.42657E-03 -0.44712E-03 1383 0.388E-02 0.410E-02
DAV: 8 -0.156253439874E+04 -0.39485E-04 -0.21125E-04 1266 0.193E-02 0.475E-02
DAV: 9 -0.156253437714E+04 0.21596E-04 -0.14264E-04 1077 0.123E-02 0.157E-02
DAV: 10 -0.156253437767E+04 -0.53030E-06 -0.16784E-05 717 0.643E-03
76 F= -.15625344E+04 E0= -.15625115E+04 d E =-.358627E-01
BRION: g(F)= 0.429E-01 g(S)= 0.426E-03 retain N= 2 mean eig= 0.64
eig: 0.222 1.058
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156254168270E+04 -0.73056E-02 -0.28989E-01 1146 0.848E-01 0.124E-01
DAV: 2 -0.156254245188E+04 -0.76918E-03 -0.99555E-03 1302 0.131E-01 0.127E-01
DAV: 3 -0.156254232079E+04 0.13109E-03 -0.25050E-03 1392 0.359E-02 0.835E-02
DAV: 4 -0.156254231552E+04 0.52754E-05 -0.77731E-04 1275 0.212E-02 0.889E-02
DAV: 5 -0.156254228007E+04 0.35442E-04 -0.43111E-04 1203 0.159E-02 0.581E-02
DAV: 6 -0.156254230765E+04 -0.27578E-04 -0.50413E-04 1293 0.160E-02 0.649E-02
DAV: 7 -0.156254226398E+04 0.43669E-04 -0.35887E-04 1113 0.118E-02 0.102E-02
DAV: 8 -0.156254226929E+04 -0.53068E-05 -0.21056E-05 717 0.545E-03
77 F= -.15625423E+04 E0= -.15625191E+04 d E =-.789161E-02
BRION: g(F)= 0.378E-01 g(S)= 0.335E-03 retain N= 2 mean eig= 3.67
eig: 0.492 6.856
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156256360427E+04 -0.21340E-01 -0.36986E+00 1146 0.301E+00 0.395E-01
DAV: 2 -0.156257108730E+04 -0.74830E-02 -0.89270E-02 1230 0.427E-01 0.229E-01
DAV: 3 -0.156257116549E+04 -0.78185E-04 -0.44732E-03 1374 0.792E-02 0.221E-01
DAV: 4 -0.156257096961E+04 0.19587E-03 -0.42505E-03 1374 0.544E-02 0.172E-01
DAV: 5 -0.156257134595E+04 -0.37633E-03 -0.19529E-03 1311 0.608E-02 0.268E-01
DAV: 6 -0.156257082490E+04 0.52105E-03 -0.28344E-03 1338 0.386E-02 0.573E-02
DAV: 7 -0.156257088377E+04 -0.58873E-04 -0.47019E-04 1230 0.191E-02 0.499E-02
DAV: 8 -0.156257086088E+04 0.22886E-04 -0.22328E-04 1221 0.135E-02 0.180E-02
DAV: 9 -0.156257086306E+04 -0.21709E-05 -0.70896E-05 843 0.918E-03
78 F= -.15625709E+04 E0= -.15625477E+04 d E =-.285938E-01
BRION: g(F)= 0.386E-01 g(S)= 0.427E-03 retain N= 2 mean eig= 0.97
eig: 0.297 1.641
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156258494897E+04 -0.14088E-01 -0.12110E+00 1146 0.173E+00 0.237E-01
DAV: 2 -0.156258777557E+04 -0.28266E-02 -0.34760E-02 1275 0.254E-01 0.235E-01
DAV: 3 -0.156258753978E+04 0.23579E-03 -0.73254E-03 1311 0.699E-02 0.205E-01
DAV: 4 -0.156258745430E+04 0.85476E-04 -0.16139E-03 1329 0.427E-02 0.182E-01
DAV: 5 -0.156258725310E+04 0.20121E-03 -0.16861E-03 1338 0.323E-02 0.848E-02
DAV: 6 -0.156258739188E+04 -0.13878E-03 -0.16265E-03 1392 0.293E-02 0.117E-01
DAV: 7 -0.156258725162E+04 0.14026E-03 -0.93918E-04 1329 0.227E-02 0.171E-02
DAV: 8 -0.156258726419E+04 -0.12571E-04 -0.64383E-05 1131 0.893E-03 0.186E-02
DAV: 9 -0.156258726127E+04 0.29201E-05 -0.42421E-05 663 0.471E-03
79 F= -.15625873E+04 E0= -.15625642E+04 d E =-.163982E-01
BRION: g(F)= 0.370E-01 g(S)= 0.321E-03 retain N= 2 mean eig= 1.81
eig: 1.808 1.808
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156260888658E+04 -0.21622E-01 -0.39016E+00 1146 0.310E+00 0.410E-01
DAV: 2 -0.156261723086E+04 -0.83443E-02 -0.99275E-02 1230 0.444E-01 0.360E-01
DAV: 3 -0.156261822233E+04 -0.99146E-03 -0.24125E-02 1419 0.108E-01 0.506E-01
DAV: 4 -0.156261640767E+04 0.18147E-02 -0.71773E-03 1365 0.725E-02 0.186E-01
DAV: 5 -0.156261675174E+04 -0.34408E-03 -0.25834E-03 1374 0.552E-02 0.206E-01
DAV: 6 -0.156261654950E+04 0.20224E-03 -0.17769E-03 1320 0.529E-02 0.948E-02
DAV: 7 -0.156261646814E+04 0.81366E-04 -0.11153E-03 1320 0.277E-02 0.348E-02
DAV: 8 -0.156261646447E+04 0.36652E-05 -0.83394E-05 1221 0.158E-02
80 F= -.15626165E+04 E0= -.15625934E+04 d E =-.292032E-01
BRION: g(F)= 0.380E-01 g(S)= 0.366E-03 retain N= 2 mean eig= 1.33
eig: 0.686 1.969
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156262805370E+04 -0.11586E-01 -0.78726E-01 1146 0.139E+00 0.195E-01
DAV: 2 -0.156263011814E+04 -0.20644E-02 -0.22402E-02 1302 0.208E-01 0.243E-01
DAV: 3 -0.156262971214E+04 0.40600E-03 -0.44805E-03 1329 0.610E-02 0.146E-01
DAV: 4 -0.156262961913E+04 0.93008E-04 -0.64453E-04 1293 0.342E-02 0.103E-01
DAV: 5 -0.156262960955E+04 0.95864E-05 -0.93911E-04 1365 0.246E-02 0.100E-01
DAV: 6 -0.156262963479E+04 -0.25244E-04 -0.90904E-04 1329 0.226E-02 0.899E-02
DAV: 7 -0.156262956694E+04 0.67850E-04 -0.56041E-04 1329 0.175E-02 0.174E-02
DAV: 8 -0.156262957592E+04 -0.89757E-05 -0.10968E-04 969 0.804E-03 0.218E-02
DAV: 9 -0.156262957099E+04 0.49267E-05 -0.50101E-05 699 0.508E-03
81 F= -.15626296E+04 E0= -.15626065E+04 d E =-.131065E-01
BRION: g(F)= 0.364E-01 g(S)= 0.340E-03 retain N= 2 mean eig= 1.19
eig: 0.152 2.234
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156264921884E+04 -0.19643E-01 -0.30485E+00 1146 0.274E+00 0.359E-01
DAV: 2 -0.156265541094E+04 -0.61921E-02 -0.74172E-02 1203 0.388E-01 0.213E-01
DAV: 3 -0.156265542104E+04 -0.10096E-04 -0.57180E-03 1356 0.751E-02 0.190E-01
DAV: 4 -0.156265524412E+04 0.17692E-03 -0.50595E-03 1365 0.483E-02 0.139E-01
DAV: 5 -0.156265552543E+04 -0.28131E-03 -0.36860E-03 1365 0.512E-02 0.198E-01
DAV: 6 -0.156265521135E+04 0.31408E-03 -0.20991E-03 1347 0.369E-02 0.886E-02
DAV: 7 -0.156265519639E+04 0.14956E-04 -0.55649E-04 1284 0.175E-02 0.373E-02
DAV: 8 -0.156265518861E+04 0.77814E-05 -0.81816E-05 1095 0.136E-02
82 F= -.15626552E+04 E0= -.15626321E+04 d E =-.256176E-01
BRION: g(F)= 0.376E-01 g(S)= 0.342E-03 retain N= 2 mean eig= 0.30
eig: 0.302 0.302
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156266988872E+04 -0.14692E-01 -0.14242E+00 1146 0.187E+00 0.249E-01
DAV: 2 -0.156267297735E+04 -0.30886E-02 -0.36192E-02 1248 0.269E-01 0.213E-01
DAV: 3 -0.156267339411E+04 -0.41676E-03 -0.77896E-03 1419 0.648E-02 0.319E-01
DAV: 4 -0.156267268136E+04 0.71274E-03 -0.27591E-03 1365 0.445E-02 0.111E-01
DAV: 5 -0.156267283174E+04 -0.15037E-03 -0.71609E-04 1392 0.333E-02 0.128E-01
DAV: 6 -0.156267271206E+04 0.11968E-03 -0.38031E-04 1284 0.316E-02 0.343E-02
DAV: 7 -0.156267272362E+04 -0.11562E-04 -0.33821E-04 1302 0.142E-02 0.331E-02
DAV: 8 -0.156267271361E+04 0.10012E-04 -0.10968E-04 789 0.861E-03 0.116E-02
DAV: 9 -0.156267271444E+04 -0.83727E-06 -0.31072E-05 708 0.583E-03
83 F= -.15626727E+04 E0= -.15626497E+04 d E =-.175258E-01
BRION: g(F)= 0.360E-01 g(S)= 0.317E-03 retain N= 2 mean eig= 2.90
eig: 0.096 5.712
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156269361639E+04 -0.20903E-01 -0.37445E+00 1146 0.303E+00 0.404E-01
DAV: 2 -0.156270221414E+04 -0.85978E-02 -0.95984E-02 1257 0.437E-01 0.408E-01
DAV: 3 -0.156270208386E+04 0.13028E-03 -0.14785E-02 1392 0.118E-01 0.404E-01
DAV: 4 -0.156270115709E+04 0.92677E-03 -0.42591E-03 1383 0.742E-02 0.263E-01
DAV: 5 -0.156270092439E+04 0.23270E-03 -0.55951E-03 1365 0.508E-02 0.172E-01
DAV: 6 -0.156270110841E+04 -0.18403E-03 -0.34583E-03 1347 0.518E-02 0.143E-01
DAV: 7 -0.156270086280E+04 0.24561E-03 -0.20064E-03 1329 0.355E-02 0.317E-02
DAV: 8 -0.156270088858E+04 -0.25776E-04 -0.26109E-04 1239 0.154E-02 0.386E-02
DAV: 9 -0.156270087366E+04 0.14918E-04 -0.16594E-04 933 0.958E-03 0.121E-02
DAV: 10 -0.156270087422E+04 -0.56128E-06 -0.12935E-05 681 0.577E-03
84 F= -.15627009E+04 E0= -.15626778E+04 d E =-.281598E-01
BRION: g(F)= 0.370E-01 g(S)= 0.336E-03 retain N= 2 mean eig= 0.49
eig: 0.310 0.672
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156271208539E+04 -0.11212E-01 -0.76324E-01 1146 0.137E+00 0.186E-01
DAV: 2 -0.156271395166E+04 -0.18663E-02 -0.21330E-02 1284 0.201E-01 0.209E-01
DAV: 3 -0.156271372749E+04 0.22417E-03 -0.47731E-03 1347 0.561E-02 0.153E-01
DAV: 4 -0.156271360769E+04 0.11981E-03 -0.69292E-04 1275 0.323E-02 0.112E-01
DAV: 5 -0.156271358455E+04 0.23138E-04 -0.94089E-04 1365 0.223E-02 0.933E-02
DAV: 6 -0.156271358350E+04 0.10439E-05 -0.54887E-04 1284 0.226E-02 0.543E-02
DAV: 7 -0.156271355452E+04 0.28982E-04 -0.31975E-04 1185 0.138E-02 0.178E-02
DAV: 8 -0.156271355827E+04 -0.37503E-05 -0.68112E-05 843 0.688E-03
85 F= -.15627136E+04 E0= -.15626904E+04 d E =-.126840E-01
BRION: g(F)= 0.356E-01 g(S)= 0.312E-03 retain N= 2 mean eig= 1.08
eig: 0.285 1.870
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156273236136E+04 -0.18807E-01 -0.28406E+00 1146 0.264E+00 0.349E-01
DAV: 2 -0.156273840223E+04 -0.60409E-02 -0.71952E-02 1239 0.378E-01 0.271E-01
DAV: 3 -0.156273904384E+04 -0.64160E-03 -0.14959E-02 1392 0.922E-02 0.395E-01
DAV: 4 -0.156273796734E+04 0.10765E-02 -0.56445E-03 1347 0.609E-02 0.186E-01
DAV: 5 -0.156273805818E+04 -0.90843E-04 -0.31623E-03 1347 0.452E-02 0.159E-01
DAV: 6 -0.156273800993E+04 0.48252E-04 -0.21443E-03 1311 0.440E-02 0.936E-02
DAV: 7 -0.156273793277E+04 0.77158E-04 -0.10674E-03 1320 0.241E-02 0.287E-02
DAV: 8 -0.156273793666E+04 -0.38889E-05 -0.88367E-05 1194 0.129E-02
86 F= -.15627379E+04 E0= -.15627147E+04 d E =-.243784E-01
BRION: g(F)= 0.365E-01 g(S)= 0.386E-03 retain N= 2 mean eig= 1.36
eig: 0.463 2.264
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156275224981E+04 -0.14317E-01 -0.13835E+00 1146 0.185E+00 0.249E-01
DAV: 2 -0.156275530034E+04 -0.30505E-02 -0.35821E-02 1248 0.267E-01 0.211E-01
DAV: 3 -0.156275544512E+04 -0.14479E-03 -0.48824E-03 1374 0.680E-02 0.252E-01
DAV: 4 -0.156275508356E+04 0.36156E-03 -0.14731E-03 1365 0.449E-02 0.162E-01
DAV: 5 -0.156275498912E+04 0.94445E-04 -0.20081E-03 1356 0.320E-02 0.101E-01
DAV: 6 -0.156275509031E+04 -0.10119E-03 -0.13561E-03 1356 0.323E-02 0.106E-01
DAV: 7 -0.156275496649E+04 0.12382E-03 -0.79436E-04 1320 0.236E-02 0.218E-02
DAV: 8 -0.156275497969E+04 -0.13199E-04 -0.15690E-04 1113 0.998E-03 0.267E-02
DAV: 9 -0.156275497245E+04 0.72397E-05 -0.74545E-05 735 0.681E-03
87 F= -.15627550E+04 E0= -.15627319E+04 d E =-.170358E-01
BRION: g(F)= 0.351E-01 g(S)= 0.253E-03 retain N= 3 mean eig= 2.15
eig: 2.871 2.871 0.721
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156278049436E+04 -0.25515E-01 -0.16070E+01 1146 0.628E+00 0.824E-01
DAV: 2 -0.156281355162E+04 -0.33057E-01 -0.38862E-01 1212 0.893E-01 0.518E-01
DAV: 3 -0.156281614246E+04 -0.25908E-02 -0.27959E-02 1383 0.198E-01 0.655E-01
DAV: 4 -0.156281196671E+04 0.41757E-02 -0.12522E-02 1365 0.132E-01 0.306E-01
DAV: 5 -0.156281535135E+04 -0.33846E-02 -0.19486E-02 1383 0.122E-01 0.657E-01
DAV: 6 -0.156281192411E+04 0.34272E-02 -0.12138E-02 1356 0.101E-01 0.116E-01
DAV: 7 -0.156281222939E+04 -0.30528E-03 -0.26906E-03 1311 0.427E-02 0.926E-02
DAV: 8 -0.156281216381E+04 0.65576E-04 -0.90476E-04 1338 0.288E-02 0.421E-02
DAV: 9 -0.156281216797E+04 -0.41529E-05 -0.43921E-04 1356 0.188E-02 0.375E-02
DAV: 10 -0.156281215287E+04 0.15096E-04 -0.15008E-04 1005 0.103E-02 0.113E-02
DAV: 11 -0.156281215390E+04 -0.10264E-05 -0.80514E-06 708 0.510E-03
88 F= -.15628122E+04 E0= -.15627890E+04 d E =-.571814E-01
BRION: g(F)= 0.408E-01 g(S)= 0.553E-03 retain N= 2 mean eig= 2.30
eig: 1.114 3.490
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156279143951E+04 0.20713E-01 -0.16255E+00 1146 0.200E+00 0.278E-01
DAV: 2 -0.156279597258E+04 -0.45331E-02 -0.47913E-02 1284 0.301E-01 0.370E-01
DAV: 3 -0.156279476622E+04 0.12064E-02 -0.10889E-02 1320 0.929E-02 0.193E-01
DAV: 4 -0.156279452939E+04 0.23683E-03 -0.14130E-03 1230 0.458E-02 0.946E-02
DAV: 5 -0.156279467978E+04 -0.15039E-03 -0.22988E-03 1320 0.391E-02 0.133E-01
DAV: 6 -0.156279462124E+04 0.58541E-04 -0.16228E-03 1338 0.312E-02 0.121E-01
DAV: 7 -0.156279452279E+04 0.98453E-04 -0.46720E-04 1329 0.183E-02 0.295E-02
DAV: 8 -0.156279453431E+04 -0.11528E-04 -0.17119E-04 1077 0.110E-02 0.290E-02
DAV: 9 -0.156279452505E+04 0.92622E-05 -0.91716E-05 771 0.806E-03
89 F= -.15627945E+04 E0= -.15627714E+04 d E =0.176288E-01
BRION: g(F)= 0.381E-01 g(S)= 0.251E-03 retain N= 1 mean eig= 0.15
eig: 0.149
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156281807096E+04 -0.23537E-01 -0.85966E+00 1146 0.460E+00 0.641E-01
DAV: 2 -0.156284127053E+04 -0.23200E-01 -0.27057E-01 1302 0.690E-01 0.921E-01
DAV: 3 -0.156283628200E+04 0.49885E-02 -0.70241E-02 1338 0.208E-01 0.618E-01
DAV: 4 -0.156283534785E+04 0.93415E-03 -0.14874E-02 1320 0.127E-01 0.446E-01
DAV: 5 -0.156283411768E+04 0.12302E-02 -0.13984E-02 1356 0.913E-02 0.233E-01
DAV: 6 -0.156283483244E+04 -0.71476E-03 -0.13500E-02 1401 0.739E-02 0.283E-01
DAV: 7 -0.156283407325E+04 0.75920E-03 -0.66196E-03 1329 0.579E-02 0.717E-02
DAV: 8 -0.156283414443E+04 -0.71188E-04 -0.90684E-04 1302 0.273E-02 0.776E-02
DAV: 9 -0.156283408467E+04 0.59760E-04 -0.40035E-04 1239 0.174E-02 0.175E-02
DAV: 10 -0.156283408891E+04 -0.42337E-05 -0.33257E-05 1077 0.967E-03
90 F= -.15628341E+04 E0= -.15628112E+04 d E =-.395639E-01
BRION: g(F)= 0.607E-01 g(S)= 0.180E-03 retain N= 2 mean eig= 0.41
eig: 0.234 0.581
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156284218711E+04 -0.81024E-02 -0.33452E-01 1164 0.908E-01 0.185E-01
DAV: 2 -0.156284493855E+04 -0.27514E-02 -0.31706E-02 1365 0.183E-01 0.475E-01
DAV: 3 -0.156284272476E+04 0.22138E-02 -0.12365E-02 1338 0.852E-02 0.190E-01
DAV: 4 -0.156284267335E+04 0.51401E-04 -0.21600E-03 1293 0.366E-02 0.104E-01
DAV: 5 -0.156284265684E+04 0.16514E-04 -0.11457E-03 1311 0.244E-02 0.839E-02
DAV: 6 -0.156284260429E+04 0.52552E-04 -0.87396E-04 1338 0.189E-02 0.429E-02
DAV: 7 -0.156284260052E+04 0.37735E-05 -0.13617E-04 1221 0.143E-02 0.311E-02
DAV: 8 -0.156284259231E+04 0.82073E-05 -0.88928E-05 888 0.821E-03
91 F= -.15628426E+04 E0= -.15628194E+04 d E =-.850340E-02
BRION: g(F)= 0.339E-01 g(S)= 0.277E-03 retain N= 1 mean eig= 0.11
eig: 0.106
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156286454845E+04 -0.21948E-01 -0.55422E+00 1146 0.369E+00 0.484E-01
DAV: 2 -0.156287610712E+04 -0.11559E-01 -0.13732E-01 1239 0.526E-01 0.328E-01
DAV: 3 -0.156287700040E+04 -0.89328E-03 -0.24308E-02 1410 0.121E-01 0.426E-01
DAV: 4 -0.156287531444E+04 0.16860E-02 -0.14410E-02 1410 0.800E-02 0.165E-01
DAV: 5 -0.156287590794E+04 -0.59350E-03 -0.49071E-03 1284 0.777E-02 0.242E-01
DAV: 6 -0.156287551778E+04 0.39016E-03 -0.37167E-03 1311 0.462E-02 0.123E-01
DAV: 7 -0.156287546693E+04 0.50853E-04 -0.65721E-04 1302 0.248E-02 0.534E-02
DAV: 8 -0.156287545256E+04 0.14363E-04 -0.18428E-04 1266 0.185E-02 0.313E-02
DAV: 9 -0.156287544868E+04 0.38820E-05 -0.15838E-04 1068 0.119E-02 0.218E-02
DAV: 10 -0.156287544419E+04 0.44929E-05 -0.37910E-05 717 0.678E-03
92 F= -.15628754E+04 E0= -.15628523E+04 d E =-.328519E-01
BRION: g(F)= 0.411E-01 g(S)= 0.426E-03 retain N= 2 mean eig= 0.15
eig: 0.057 0.233
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156288161987E+04 -0.61712E-02 -0.24296E-01 1146 0.778E-01 0.121E-01
DAV: 2 -0.156288247841E+04 -0.85854E-03 -0.10393E-02 1329 0.125E-01 0.195E-01
DAV: 3 -0.156288221304E+04 0.26537E-03 -0.31668E-03 1365 0.382E-02 0.122E-01
DAV: 4 -0.156288217904E+04 0.33998E-04 -0.81588E-04 1338 0.240E-02 0.848E-02
DAV: 5 -0.156288213306E+04 0.45972E-04 -0.46564E-04 1266 0.173E-02 0.468E-02
DAV: 6 -0.156288214948E+04 -0.16416E-04 -0.47247E-04 1239 0.157E-02 0.539E-02
DAV: 7 -0.156288211976E+04 0.29719E-04 -0.21201E-04 951 0.123E-02 0.134E-02
DAV: 8 -0.156288212285E+04 -0.30884E-05 -0.37244E-05 762 0.570E-03
93 F= -.15628821E+04 E0= -.15628589E+04 d E =-.667866E-02
BRION: g(F)= 0.337E-01 g(S)= 0.262E-03 retain N= 1 mean eig= 0.23
eig: 0.234
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156290375754E+04 -0.21638E-01 -0.52140E+00 1146 0.358E+00 0.475E-01
DAV: 2 -0.156291520531E+04 -0.11448E-01 -0.13596E-01 1239 0.516E-01 0.406E-01
DAV: 3 -0.156291548156E+04 -0.27625E-03 -0.26851E-02 1365 0.133E-01 0.464E-01
DAV: 4 -0.156291401629E+04 0.14653E-02 -0.10215E-02 1356 0.841E-02 0.252E-01
DAV: 5 -0.156291420329E+04 -0.18700E-03 -0.38281E-03 1383 0.608E-02 0.243E-01
DAV: 6 -0.156291424767E+04 -0.44378E-04 -0.24913E-03 1338 0.615E-02 0.199E-01
DAV: 7 -0.156291387215E+04 0.37552E-03 -0.30984E-03 1320 0.431E-02 0.368E-02
DAV: 8 -0.156291390769E+04 -0.35539E-04 -0.36338E-04 1239 0.187E-02 0.413E-02
DAV: 9 -0.156291389212E+04 0.15570E-04 -0.23949E-04 1059 0.108E-02 0.162E-02
DAV: 10 -0.156291389158E+04 0.54180E-06 -0.19704E-05 717 0.568E-03
94 F= -.15629139E+04 E0= -.15628908E+04 d E =-.317687E-01
BRION: g(F)= 0.367E-01 g(S)= 0.310E-03 retain N= 2 mean eig= 0.53
eig: 0.193 0.874
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156292109056E+04 -0.71984E-02 -0.31552E-01 1146 0.886E-01 0.133E-01
DAV: 2 -0.156292234761E+04 -0.12570E-02 -0.12088E-02 1338 0.142E-01 0.250E-01
DAV: 3 -0.156292169801E+04 0.64960E-03 -0.37895E-03 1320 0.516E-02 0.816E-02
DAV: 4 -0.156292169415E+04 0.38606E-05 -0.26559E-04 1221 0.220E-02 0.511E-02
DAV: 5 -0.156292172445E+04 -0.30305E-04 -0.48842E-04 1329 0.177E-02 0.763E-02
DAV: 6 -0.156292171504E+04 0.94165E-05 -0.28900E-04 1284 0.158E-02 0.689E-02
DAV: 7 -0.156292168070E+04 0.34335E-04 -0.25151E-04 978 0.114E-02 0.184E-02
DAV: 8 -0.156292168433E+04 -0.36232E-05 -0.70772E-05 807 0.620E-03
95 F= -.15629217E+04 E0= -.15628986E+04 d E =-.779275E-02
BRION: g(F)= 0.334E-01 g(S)= 0.211E-03 retain N= 3 mean eig= 3.12
eig: 7.065 0.298 2.008
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156293956070E+04 -0.17880E-01 -0.28323E+00 1146 0.264E+00 0.351E-01
DAV: 2 -0.156294599000E+04 -0.64293E-02 -0.75986E-02 1239 0.380E-01 0.329E-01
DAV: 3 -0.156294578888E+04 0.20112E-03 -0.20000E-02 1401 0.992E-02 0.306E-01
DAV: 4 -0.156294511411E+04 0.67477E-03 -0.65937E-03 1347 0.603E-02 0.172E-01
DAV: 5 -0.156294531512E+04 -0.20101E-03 -0.26677E-03 1311 0.432E-02 0.212E-01
DAV: 6 -0.156294514945E+04 0.16567E-03 -0.11766E-03 1302 0.449E-02 0.949E-02
DAV: 7 -0.156294508887E+04 0.60577E-04 -0.83520E-04 1320 0.247E-02 0.371E-02
DAV: 8 -0.156294509163E+04 -0.27578E-05 -0.19880E-04 1203 0.128E-02 0.295E-02
DAV: 9 -0.156294508251E+04 0.91178E-05 -0.94358E-05 888 0.983E-03
96 F= -.15629451E+04 E0= -.15629219E+04 d E =-.233982E-01
BRION: g(F)= 0.339E-01 g(S)= 0.364E-03 retain N= 2 mean eig= 1.51
eig: 0.382 2.641
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156295856694E+04 -0.13475E-01 -0.13057E+00 1146 0.180E+00 0.248E-01
DAV: 2 -0.156296219388E+04 -0.36269E-02 -0.42679E-02 1293 0.268E-01 0.371E-01
DAV: 3 -0.156296134929E+04 0.84458E-03 -0.13873E-02 1356 0.772E-02 0.246E-01
DAV: 4 -0.156296128116E+04 0.68130E-04 -0.27742E-03 1329 0.498E-02 0.179E-01
DAV: 5 -0.156296107233E+04 0.20884E-03 -0.12597E-03 1302 0.354E-02 0.888E-02
DAV: 6 -0.156296116003E+04 -0.87704E-04 -0.11062E-03 1329 0.300E-02 0.976E-02
DAV: 7 -0.156296107531E+04 0.84723E-04 -0.79441E-04 1320 0.227E-02 0.324E-02
DAV: 8 -0.156296108120E+04 -0.58902E-05 -0.25002E-04 1131 0.103E-02 0.280E-02
DAV: 9 -0.156296107369E+04 0.75059E-05 -0.71077E-05 735 0.655E-03
97 F= -.15629611E+04 E0= -.15629380E+04 d E =-.159912E-01
BRION: g(F)= 0.328E-01 g(S)= 0.221E-03 retain N= 2 mean eig= 0.72
eig: 0.724 0.724
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156297811855E+04 -0.17037E-01 -0.25875E+00 1146 0.253E+00 0.334E-01
DAV: 2 -0.156298376152E+04 -0.56430E-02 -0.68232E-02 1230 0.363E-01 0.268E-01
DAV: 3 -0.156298392612E+04 -0.16460E-03 -0.17892E-02 1401 0.903E-02 0.303E-01
DAV: 4 -0.156298328690E+04 0.63922E-03 -0.64482E-03 1365 0.575E-02 0.183E-01
DAV: 5 -0.156298333414E+04 -0.47240E-04 -0.23376E-03 1338 0.417E-02 0.171E-01
DAV: 6 -0.156298336838E+04 -0.34241E-04 -0.29233E-03 1347 0.419E-02 0.133E-01
DAV: 7 -0.156298319575E+04 0.17264E-03 -0.18000E-03 1347 0.276E-02 0.281E-02
DAV: 8 -0.156298321378E+04 -0.18033E-04 -0.12129E-04 1284 0.132E-02 0.341E-02
DAV: 9 -0.156298320186E+04 0.11916E-04 -0.60298E-05 852 0.920E-03 0.960E-03
DAV: 10 -0.156298320254E+04 -0.68176E-06 -0.90235E-06 645 0.497E-03
98 F= -.15629832E+04 E0= -.15629602E+04 d E =-.221289E-01
BRION: g(F)= 0.341E-01 g(S)= 0.294E-03 retain N= 2 mean eig= 1.91
eig: 0.770 3.045
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156299448533E+04 -0.11283E-01 -0.86491E-01 1146 0.146E+00 0.194E-01
DAV: 2 -0.156299645266E+04 -0.19673E-02 -0.22858E-02 1248 0.211E-01 0.190E-01
DAV: 3 -0.156299648379E+04 -0.31134E-04 -0.57325E-03 1383 0.540E-02 0.217E-01
DAV: 4 -0.156299624287E+04 0.24092E-03 -0.21062E-03 1338 0.349E-02 0.124E-01
DAV: 5 -0.156299620004E+04 0.42835E-04 -0.79712E-04 1365 0.258E-02 0.785E-02
DAV: 6 -0.156299622209E+04 -0.22055E-04 -0.45371E-04 1284 0.255E-02 0.607E-02
DAV: 7 -0.156299618393E+04 0.38161E-04 -0.36643E-04 1248 0.153E-02 0.199E-02
DAV: 8 -0.156299618730E+04 -0.33683E-05 -0.83077E-05 852 0.719E-03
99 F= -.15629962E+04 E0= -.15629731E+04 d E =-.129848E-01
BRION: g(F)= 0.320E-01 g(S)= 0.230E-03 retain N= 2 mean eig= 2.18
eig: 0.580 3.781
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156301398039E+04 -0.17796E-01 -0.29563E+00 1146 0.270E+00 0.357E-01
DAV: 2 -0.156302077309E+04 -0.67927E-02 -0.76205E-02 1239 0.388E-01 0.387E-01
DAV: 3 -0.156302102112E+04 -0.24803E-03 -0.14544E-02 1401 0.997E-02 0.433E-01
DAV: 4 -0.156301982045E+04 0.12007E-02 -0.37139E-03 1365 0.658E-02 0.171E-01
DAV: 5 -0.156301993987E+04 -0.11942E-03 -0.56729E-03 1500 0.452E-02 0.161E-01
DAV: 6 -0.156301982223E+04 0.11763E-03 -0.21801E-03 1248 0.428E-02 0.560E-02
DAV: 7 -0.156301983405E+04 -0.11815E-04 -0.41601E-04 1320 0.205E-02 0.461E-02
DAV: 8 -0.156301981645E+04 0.17596E-04 -0.88819E-05 1077 0.129E-02 0.213E-02
DAV: 9 -0.156301981434E+04 0.21094E-05 -0.67263E-05 834 0.780E-03
100 F= -.15630198E+04 E0= -.15629966E+04 d E =-.236270E-01
BRION: g(F)= 0.330E-01 g(S)= 0.289E-03 retain N= 2 mean eig= 1.40
eig: 0.568 2.224
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156303250586E+04 -0.12689E-01 -0.12021E+00 1146 0.172E+00 0.228E-01
DAV: 2 -0.156303506543E+04 -0.25596E-02 -0.30991E-02 1239 0.247E-01 0.162E-01
DAV: 3 -0.156303509922E+04 -0.33794E-04 -0.59043E-03 1365 0.549E-02 0.166E-01
DAV: 4 -0.156303488150E+04 0.21772E-03 -0.29911E-03 1392 0.346E-02 0.947E-02
DAV: 5 -0.156303496097E+04 -0.79468E-04 -0.18141E-03 1392 0.299E-02 0.118E-01
DAV: 6 -0.156303494688E+04 0.14089E-04 -0.10412E-03 1347 0.272E-02 0.109E-01
DAV: 7 -0.156303486217E+04 0.84715E-04 -0.41739E-04 1338 0.169E-02 0.209E-02
DAV: 8 -0.156303487292E+04 -0.10754E-04 -0.36850E-05 906 0.922E-03 0.217E-02
DAV: 9 -0.156303486826E+04 0.46584E-05 -0.31136E-05 690 0.617E-03
101 F= -.15630349E+04 E0= -.15630118E+04 d E =-.150539E-01
BRION: g(F)= 0.319E-01 g(S)= 0.249E-03 retain N= 2 mean eig= 2.30
eig: 0.184 4.416
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156305153450E+04 -0.16662E-01 -0.25095E+00 1146 0.249E+00 0.329E-01
DAV: 2 -0.156305730633E+04 -0.57718E-02 -0.66246E-02 1230 0.358E-01 0.347E-01
DAV: 3 -0.156305748641E+04 -0.18008E-03 -0.15338E-02 1401 0.926E-02 0.410E-01
DAV: 4 -0.156305655816E+04 0.92825E-03 -0.49407E-03 1365 0.605E-02 0.190E-01
DAV: 5 -0.156305652374E+04 0.34420E-04 -0.45429E-03 1410 0.416E-02 0.133E-01
DAV: 6 -0.156305654172E+04 -0.17980E-04 -0.22457E-03 1302 0.412E-02 0.857E-02
DAV: 7 -0.156305646969E+04 0.72033E-04 -0.10307E-03 1320 0.231E-02 0.300E-02
DAV: 8 -0.156305647838E+04 -0.86866E-05 -0.96976E-05 1113 0.123E-02
102 F= -.15630565E+04 E0= -.15630330E+04 d E =-.216101E-01
BRION: g(F)= 0.335E-01 g(S)= 0.222E-03 retain N= 2 mean eig= 0.59
eig: 0.586 0.586
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156306620897E+04 -0.97393E-02 -0.65282E-01 1146 0.127E+00 0.180E-01
DAV: 2 -0.156306824942E+04 -0.20404E-02 -0.22176E-02 1338 0.191E-01 0.321E-01
DAV: 3 -0.156306759374E+04 0.65568E-03 -0.68869E-03 1365 0.559E-02 0.167E-01
DAV: 4 -0.156306761965E+04 -0.25910E-04 -0.13254E-03 1257 0.356E-02 0.127E-01
DAV: 5 -0.156306749618E+04 0.12347E-03 -0.11931E-03 1284 0.247E-02 0.567E-02
DAV: 6 -0.156306753344E+04 -0.37260E-04 -0.39709E-04 1275 0.207E-02 0.491E-02
DAV: 7 -0.156306750859E+04 0.24851E-04 -0.31151E-04 1086 0.129E-02 0.177E-02
DAV: 8 -0.156306751209E+04 -0.34966E-05 -0.42433E-05 771 0.645E-03
103 F= -.15630675E+04 E0= -.15630442E+04 d E =-.110337E-01
BRION: g(F)= 0.311E-01 g(S)= 0.282E-03 retain N= 1 mean eig= 0.07
eig: 0.071
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156308720100E+04 -0.19692E-01 -0.43162E+00 1146 0.326E+00 0.428E-01
DAV: 2 -0.156309629006E+04 -0.90891E-02 -0.10624E-01 1221 0.465E-01 0.332E-01
DAV: 3 -0.156309783210E+04 -0.15420E-02 -0.14303E-02 1383 0.109E-01 0.552E-01
DAV: 4 -0.156309554599E+04 0.22861E-02 -0.58326E-03 1365 0.759E-02 0.172E-01
DAV: 5 -0.156309599956E+04 -0.45358E-03 -0.59184E-03 1392 0.582E-02 0.194E-01
DAV: 6 -0.156309582540E+04 0.17416E-03 -0.48184E-03 1338 0.520E-02 0.124E-01
DAV: 7 -0.156309569129E+04 0.13411E-03 -0.16034E-03 1338 0.286E-02 0.392E-02
DAV: 8 -0.156309569331E+04 -0.20140E-05 -0.11661E-04 1203 0.171E-02 0.235E-02
DAV: 9 -0.156309569447E+04 -0.11627E-05 -0.95062E-05 933 0.962E-03
104 F= -.15630957E+04 E0= -.15630728E+04 d E =-.281824E-01
BRION: g(F)= 0.330E-01 g(S)= 0.134E-03 retain N= 2 mean eig= 0.86
eig: 0.001 1.722
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156310229639E+04 -0.66031E-02 -0.28730E-01 1146 0.845E-01 0.120E-01
DAV: 2 -0.156310322701E+04 -0.93062E-03 -0.90731E-03 1320 0.128E-01 0.220E-01
DAV: 3 -0.156310290609E+04 0.32092E-03 -0.23183E-03 1356 0.362E-02 0.104E-01
DAV: 4 -0.156310291118E+04 -0.50862E-05 -0.23044E-04 1266 0.212E-02 0.744E-02
DAV: 5 -0.156310287724E+04 0.33938E-04 -0.16416E-04 1131 0.158E-02 0.418E-02
DAV: 6 -0.156310287682E+04 0.41856E-06 -0.88207E-05 1158 0.137E-02
105 F= -.15631029E+04 E0= -.15630797E+04 d E =-.718235E-02
BRION: g(F)= 0.306E-01 g(S)= 0.256E-03 retain N= 1 mean eig= 0.10
eig: 0.097
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156312268101E+04 -0.19804E-01 -0.44630E+00 1146 0.332E+00 0.441E-01
DAV: 2 -0.156313296108E+04 -0.10280E-01 -0.12223E-01 1239 0.477E-01 0.454E-01
DAV: 3 -0.156313283755E+04 0.12353E-03 -0.34203E-02 1401 0.126E-01 0.462E-01
DAV: 4 -0.156313169933E+04 0.11382E-02 -0.63402E-03 1365 0.810E-02 0.285E-01
DAV: 5 -0.156313143791E+04 0.26142E-03 -0.65939E-03 1374 0.557E-02 0.180E-01
DAV: 6 -0.156313149175E+04 -0.53843E-04 -0.24683E-03 1239 0.542E-02 0.103E-01
DAV: 7 -0.156313140557E+04 0.86178E-04 -0.92038E-04 1356 0.290E-02 0.486E-02
DAV: 8 -0.156313140273E+04 0.28477E-05 -0.20597E-04 1257 0.164E-02 0.330E-02
DAV: 9 -0.156313139195E+04 0.10777E-04 -0.12592E-04 960 0.103E-02 0.132E-02
DAV: 10 -0.156313139159E+04 0.35953E-06 -0.14759E-05 690 0.637E-03
106 F= -.15631314E+04 E0= -.15631082E+04 d E =-.285148E-01
BRION: g(F)= 0.331E-01 g(S)= 0.262E-03 retain N= 2 mean eig= 0.15
eig: 0.075 0.224
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156313689771E+04 -0.55058E-02 -0.19491E-01 1146 0.695E-01 0.105E-01
DAV: 2 -0.156313765541E+04 -0.75770E-03 -0.10372E-02 1347 0.109E-01 0.194E-01
DAV: 3 -0.156313727016E+04 0.38525E-03 -0.46962E-03 1374 0.343E-02 0.619E-02
DAV: 4 -0.156313728180E+04 -0.11641E-04 -0.29066E-04 1212 0.173E-02 0.453E-02
DAV: 5 -0.156313729175E+04 -0.99488E-05 -0.29857E-04 987 0.127E-02 0.579E-02
DAV: 6 -0.156313729216E+04 -0.40718E-06 -0.18888E-04 1050 0.122E-02 0.517E-02
DAV: 7 -0.156313727267E+04 0.19485E-04 -0.81783E-05 870 0.940E-03 0.168E-02
DAV: 8 -0.156313727311E+04 -0.43512E-06 -0.22826E-05 762 0.503E-03
107 F= -.15631373E+04 E0= -.15631140E+04 d E =-.588152E-02
BRION: g(F)= 0.303E-01 g(S)= 0.205E-03 retain N= 3 mean eig= 2.48
eig: 0.175 3.639 3.639
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156315695416E+04 -0.19681E-01 -0.44844E+00 1146 0.333E+00 0.438E-01
DAV: 2 -0.156316649438E+04 -0.95402E-02 -0.11419E-01 1230 0.476E-01 0.318E-01
DAV: 3 -0.156316679452E+04 -0.30014E-03 -0.19010E-02 1374 0.112E-01 0.349E-01
DAV: 4 -0.156316578441E+04 0.10101E-02 -0.67661E-03 1347 0.727E-02 0.190E-01
DAV: 5 -0.156316602713E+04 -0.24273E-03 -0.32257E-03 1383 0.563E-02 0.230E-01
DAV: 6 -0.156316615791E+04 -0.13077E-03 -0.37947E-03 1374 0.534E-02 0.247E-01
DAV: 7 -0.156316568222E+04 0.47569E-03 -0.28673E-03 1383 0.386E-02 0.356E-02
DAV: 8 -0.156316573350E+04 -0.51283E-04 -0.24658E-04 1212 0.183E-02 0.372E-02
DAV: 9 -0.156316572194E+04 0.11561E-04 -0.17942E-04 1059 0.106E-02 0.153E-02
DAV: 10 -0.156316572159E+04 0.35636E-06 -0.16839E-05 708 0.574E-03
108 F= -.15631657E+04 E0= -.15631425E+04 d E =-.284485E-01
BRION: g(F)= 0.305E-01 g(S)= 0.219E-03 retain N= 3 mean eig= 1.63
eig: 3.015 1.310 0.560
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156317028368E+04 -0.45617E-02 -0.15146E-01 1146 0.612E-01 0.105E-01
DAV: 2 -0.156317109781E+04 -0.81413E-03 -0.94816E-03 1347 0.105E-01 0.221E-01
DAV: 3 -0.156317053325E+04 0.56456E-03 -0.39095E-03 1347 0.432E-02 0.651E-02
DAV: 4 -0.156317055155E+04 -0.18295E-04 -0.41072E-04 1284 0.183E-02 0.498E-02
DAV: 5 -0.156317053614E+04 0.15405E-04 -0.18719E-04 1050 0.128E-02 0.339E-02
DAV: 6 -0.156317056022E+04 -0.24082E-04 -0.15394E-04 996 0.114E-02 0.633E-02
DAV: 7 -0.156317053274E+04 0.27488E-04 -0.13272E-04 906 0.931E-03 0.212E-02
DAV: 8 -0.156317053237E+04 0.36645E-06 -0.52069E-05 717 0.506E-03
109 F= -.15631705E+04 E0= -.15631473E+04 d E =-.481078E-02
BRION: g(F)= 0.311E-01 g(S)= 0.227E-03 retain N= 3 mean eig= 2.70
eig: 0.315 0.315 7.464
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156319103542E+04 -0.20503E-01 -0.56019E+00 1146 0.372E+00 0.483E-01
DAV: 2 -0.156320275085E+04 -0.11715E-01 -0.13570E-01 1221 0.529E-01 0.344E-01
DAV: 3 -0.156320457443E+04 -0.18236E-02 -0.10672E-02 1392 0.122E-01 0.571E-01
DAV: 4 -0.156320199457E+04 0.25799E-02 -0.55193E-03 1392 0.838E-02 0.212E-01
DAV: 5 -0.156320269466E+04 -0.70009E-03 -0.79647E-03 1365 0.672E-02 0.286E-01
DAV: 6 -0.156320209319E+04 0.60147E-03 -0.37983E-03 1275 0.643E-02 0.807E-02
DAV: 7 -0.156320212745E+04 -0.34266E-04 -0.11998E-03 1311 0.285E-02 0.564E-02
DAV: 8 -0.156320210580E+04 0.21651E-04 -0.34577E-04 1311 0.177E-02 0.331E-02
DAV: 9 -0.156320209783E+04 0.79690E-05 -0.16976E-04 1095 0.117E-02 0.177E-02
DAV: 10 -0.156320209585E+04 0.19835E-05 -0.29812E-05 735 0.721E-03
110 F= -.15632021E+04 E0= -.15631789E+04 d E =-.315635E-01
BRION: g(F)= 0.318E-01 g(S)= 0.180E-03 retain N= 2 mean eig= 0.41
eig: 0.412 0.412
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156320461176E+04 -0.25139E-02 -0.65916E-02 1146 0.400E-01 0.822E-02
DAV: 2 -0.156320507189E+04 -0.46013E-03 -0.56032E-03 1365 0.779E-02 0.169E-01
DAV: 3 -0.156320473654E+04 0.33535E-03 -0.20960E-03 1338 0.347E-02 0.659E-02
DAV: 4 -0.156320473316E+04 0.33780E-05 -0.23285E-04 1293 0.149E-02 0.509E-02
DAV: 5 -0.156320472545E+04 0.77063E-05 -0.13934E-04 1023 0.106E-02 0.432E-02
DAV: 6 -0.156320471555E+04 0.99029E-05 -0.15737E-04 879 0.907E-03 0.247E-02
DAV: 7 -0.156320471178E+04 0.37751E-05 -0.31292E-05 753 0.656E-03
111 F= -.15632047E+04 E0= -.15631815E+04 d E =-.261593E-02
BRION: g(F)= 0.306E-01 g(S)= 0.234E-03 retain N= 2 mean eig= 2.34
eig: 0.789 3.890
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156322116850E+04 -0.16453E-01 -0.28411E+00 1146 0.265E+00 0.355E-01
DAV: 2 -0.156322800552E+04 -0.68370E-02 -0.83363E-02 1275 0.386E-01 0.379E-01
DAV: 3 -0.156322727271E+04 0.73281E-03 -0.26659E-02 1374 0.103E-01 0.293E-01
DAV: 4 -0.156322684667E+04 0.42604E-03 -0.61780E-03 1311 0.613E-02 0.205E-01
DAV: 5 -0.156322682555E+04 0.21111E-04 -0.23891E-03 1365 0.440E-02 0.182E-01
DAV: 6 -0.156322687208E+04 -0.46525E-04 -0.25478E-03 1320 0.441E-02 0.140E-01
DAV: 7 -0.156322667906E+04 0.19302E-03 -0.19878E-03 1320 0.308E-02 0.251E-02
DAV: 8 -0.156322669113E+04 -0.12076E-04 -0.68878E-05 1239 0.131E-02 0.137E-02
DAV: 9 -0.156322669442E+04 -0.32848E-05 -0.37603E-05 771 0.729E-03
112 F= -.15632267E+04 E0= -.15632033E+04 d E =-.219826E-01
BRION: g(F)= 0.339E-01 g(S)= 0.270E-03 retain N= 3 mean eig= 2.10
eig: 5.355 0.825 0.119
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156323629102E+04 -0.95999E-02 -0.68307E-01 1146 0.130E+00 0.179E-01
DAV: 2 -0.156323801362E+04 -0.17226E-02 -0.20995E-02 1293 0.194E-01 0.188E-01
DAV: 3 -0.156323779432E+04 0.21930E-03 -0.56009E-03 1392 0.529E-02 0.133E-01
DAV: 4 -0.156323767785E+04 0.11647E-03 -0.13369E-03 1284 0.302E-02 0.799E-02
DAV: 5 -0.156323770060E+04 -0.22757E-04 -0.71958E-04 1320 0.239E-02 0.876E-02
DAV: 6 -0.156323775233E+04 -0.51730E-04 -0.55225E-04 1374 0.221E-02 0.117E-01
DAV: 7 -0.156323764481E+04 0.10752E-03 -0.53311E-04 1212 0.169E-02 0.172E-02
DAV: 8 -0.156323765912E+04 -0.14313E-04 -0.75068E-05 987 0.804E-03 0.238E-02
DAV: 9 -0.156323765360E+04 0.55195E-05 -0.40944E-05 663 0.534E-03
113 F= -.15632377E+04 E0= -.15632144E+04 d E =-.109592E-01
BRION: g(F)= 0.303E-01 g(S)= 0.167E-03 retain N= 3 mean eig= 1.43
eig: 3.464 0.118 0.695
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156324654484E+04 -0.88857E-02 -0.60225E-01 1146 0.122E+00 0.162E-01
DAV: 2 -0.156324789321E+04 -0.13484E-02 -0.16134E-02 1257 0.176E-01 0.131E-01
DAV: 3 -0.156324791169E+04 -0.18480E-04 -0.37362E-03 1410 0.423E-02 0.137E-01
DAV: 4 -0.156324775151E+04 0.16017E-03 -0.14831E-03 1320 0.271E-02 0.629E-02
DAV: 5 -0.156324780678E+04 -0.55265E-04 -0.70817E-04 1311 0.223E-02 0.862E-02
DAV: 6 -0.156324780710E+04 -0.31923E-06 -0.47027E-04 1320 0.198E-02 0.862E-02
DAV: 7 -0.156324775017E+04 0.56932E-04 -0.24182E-04 1131 0.136E-02 0.138E-02
DAV: 8 -0.156324775635E+04 -0.61866E-05 -0.25664E-05 816 0.706E-03
114 F= -.15632478E+04 E0= -.15632246E+04 d E =-.101028E-01
BRION: g(F)= 0.298E-01 g(S)= 0.232E-03 retain N= 2 mean eig= 0.97
eig: 0.375 1.556
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156326413688E+04 -0.16387E-01 -0.26847E+00 1146 0.258E+00 0.338E-01
DAV: 2 -0.156327007471E+04 -0.59378E-02 -0.69668E-02 1221 0.370E-01 0.294E-01
DAV: 3 -0.156327036067E+04 -0.28597E-03 -0.15964E-02 1401 0.957E-02 0.345E-01
DAV: 4 -0.156326952547E+04 0.83520E-03 -0.42079E-03 1356 0.618E-02 0.191E-01
DAV: 5 -0.156326954533E+04 -0.19858E-04 -0.31365E-03 1356 0.423E-02 0.168E-01
DAV: 6 -0.156326958317E+04 -0.37839E-04 -0.24905E-03 1320 0.440E-02 0.117E-01
DAV: 7 -0.156326943620E+04 0.14697E-03 -0.12818E-03 1320 0.282E-02 0.308E-02
DAV: 8 -0.156326945139E+04 -0.15193E-04 -0.16978E-04 1248 0.134E-02 0.347E-02
DAV: 9 -0.156326943890E+04 0.12488E-04 -0.93056E-05 897 0.954E-03 0.100E-02
DAV: 10 -0.156326943963E+04 -0.72602E-06 -0.10372E-05 654 0.555E-03
115 F= -.15632694E+04 E0= -.15632462E+04 d E =-.216833E-01
BRION: g(F)= 0.289E-01 g(S)= 0.169E-03 retain N= 3 mean eig= 1.56
eig: 3.905 0.049 0.727
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156328207705E+04 -0.12638E-01 -0.13906E+00 1146 0.185E+00 0.243E-01
DAV: 2 -0.156328516213E+04 -0.30851E-02 -0.35202E-02 1248 0.267E-01 0.213E-01
DAV: 3 -0.156328521233E+04 -0.50204E-04 -0.55860E-03 1401 0.693E-02 0.221E-01
DAV: 4 -0.156328477042E+04 0.44192E-03 -0.19247E-03 1293 0.434E-02 0.805E-02
DAV: 5 -0.156328502804E+04 -0.25762E-03 -0.93462E-04 1293 0.401E-02 0.175E-01
DAV: 6 -0.156328479315E+04 0.23489E-03 -0.56591E-04 1329 0.244E-02 0.302E-02
DAV: 7 -0.156328481543E+04 -0.22278E-04 -0.13603E-04 1086 0.124E-02 0.276E-02
DAV: 8 -0.156328480884E+04 0.65913E-05 -0.98117E-05 834 0.783E-03
116 F= -.15632848E+04 E0= -.15632615E+04 d E =-.153692E-01
BRION: g(F)= 0.294E-01 g(S)= 0.272E-03 retain N= 2 mean eig= 2.91
eig: 1.252 4.560
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156329872217E+04 -0.13907E-01 -0.17835E+00 1146 0.210E+00 0.277E-01
DAV: 2 -0.156330268323E+04 -0.39611E-02 -0.47418E-02 1257 0.302E-01 0.239E-01
DAV: 3 -0.156330271126E+04 -0.28030E-04 -0.12176E-02 1419 0.749E-02 0.244E-01
DAV: 4 -0.156330226088E+04 0.45038E-03 -0.43954E-03 1347 0.475E-02 0.128E-01
DAV: 5 -0.156330239979E+04 -0.13892E-03 -0.15949E-03 1320 0.350E-02 0.169E-01
DAV: 6 -0.156330237949E+04 0.20301E-04 -0.14160E-03 1356 0.361E-02 0.121E-01
DAV: 7 -0.156330223787E+04 0.14162E-03 -0.95543E-04 1320 0.254E-02 0.207E-02
DAV: 8 -0.156330225256E+04 -0.14687E-04 -0.78831E-05 1194 0.117E-02 0.251E-02
DAV: 9 -0.156330224727E+04 0.52834E-05 -0.58111E-05 744 0.662E-03
117 F= -.15633022E+04 E0= -.15632789E+04 d E =-.174384E-01
BRION: g(F)= 0.292E-01 g(S)= 0.138E-03 retain N= 2 mean eig= 1.01
eig: 1.006 1.006
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156331452901E+04 -0.12276E-01 -0.13138E+00 1146 0.180E+00 0.244E-01
DAV: 2 -0.156331797273E+04 -0.34437E-02 -0.41870E-02 1275 0.265E-01 0.308E-01
DAV: 3 -0.156331733834E+04 0.63439E-03 -0.14296E-02 1365 0.748E-02 0.201E-01
DAV: 4 -0.156331725223E+04 0.86109E-04 -0.17196E-03 1275 0.442E-02 0.169E-01
DAV: 5 -0.156331712144E+04 0.13078E-03 -0.14134E-03 1338 0.305E-02 0.104E-01
DAV: 6 -0.156331720213E+04 -0.80687E-04 -0.11926E-03 1320 0.306E-02 0.929E-02
DAV: 7 -0.156331710895E+04 0.93179E-04 -0.67455E-04 1320 0.215E-02 0.302E-02
DAV: 8 -0.156331711493E+04 -0.59753E-05 -0.13490E-04 1140 0.103E-02 0.252E-02
DAV: 9 -0.156331710885E+04 0.60753E-05 -0.43981E-05 762 0.688E-03
118 F= -.15633171E+04 E0= -.15632938E+04 d E =-.148616E-01
BRION: g(F)= 0.292E-01 g(S)= 0.205E-03 retain N= 2 mean eig= 2.17
eig: 0.804 3.541
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156332830503E+04 -0.11190E-01 -0.10281E+00 1146 0.160E+00 0.211E-01
DAV: 2 -0.156333059937E+04 -0.22943E-02 -0.27479E-02 1257 0.231E-01 0.185E-01
DAV: 3 -0.156333063568E+04 -0.36310E-04 -0.74172E-03 1419 0.585E-02 0.189E-01
DAV: 4 -0.156333031572E+04 0.31996E-03 -0.24865E-03 1320 0.372E-02 0.734E-02
DAV: 5 -0.156333046523E+04 -0.14951E-03 -0.11129E-03 1365 0.321E-02 0.125E-01
DAV: 6 -0.156333036405E+04 0.10118E-03 -0.86786E-04 1320 0.243E-02 0.722E-02
DAV: 7 -0.156333034123E+04 0.22817E-04 -0.21177E-04 1221 0.136E-02 0.258E-02
DAV: 8 -0.156333034189E+04 -0.65987E-06 -0.50349E-05 861 0.832E-03
119 F= -.15633303E+04 E0= -.15633069E+04 d E =-.132330E-01
BRION: g(F)= 0.279E-01 g(S)= 0.212E-03 retain N= 2 mean eig= 1.16
eig: 0.171 2.146
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156334673998E+04 -0.16399E-01 -0.29334E+00 1146 0.269E+00 0.353E-01
DAV: 2 -0.156335301507E+04 -0.62751E-02 -0.74921E-02 1239 0.386E-01 0.263E-01
DAV: 3 -0.156335344087E+04 -0.42580E-03 -0.16716E-02 1410 0.950E-02 0.344E-01
DAV: 4 -0.156335264006E+04 0.80081E-03 -0.65513E-03 1374 0.604E-02 0.201E-01
DAV: 5 -0.156335266713E+04 -0.27070E-04 -0.27389E-03 1374 0.442E-02 0.170E-01
DAV: 6 -0.156335273311E+04 -0.65982E-04 -0.38239E-03 1347 0.453E-02 0.140E-01
DAV: 7 -0.156335254047E+04 0.19265E-03 -0.20950E-03 1338 0.288E-02 0.272E-02
DAV: 8 -0.156335255733E+04 -0.16867E-04 -0.95077E-05 1239 0.143E-02 0.305E-02
DAV: 9 -0.156335254928E+04 0.80517E-05 -0.50663E-05 861 0.849E-03
120 F= -.15633525E+04 E0= -.15633291E+04 d E =-.222074E-01
BRION: g(F)= 0.283E-01 g(S)= 0.138E-03 retain N= 2 mean eig= 1.06
eig: 0.473 1.640
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156336276314E+04 -0.10206E-01 -0.86701E-01 1146 0.147E+00 0.193E-01
DAV: 2 -0.156336475282E+04 -0.19897E-02 -0.21822E-02 1248 0.211E-01 0.190E-01
DAV: 3 -0.156336490974E+04 -0.15692E-03 -0.21977E-03 1410 0.531E-02 0.243E-01
DAV: 4 -0.156336450953E+04 0.40021E-03 -0.11389E-03 1374 0.360E-02 0.922E-02
DAV: 5 -0.156336454385E+04 -0.34315E-04 -0.10532E-03 1356 0.257E-02 0.857E-02
DAV: 6 -0.156336455821E+04 -0.14362E-04 -0.55917E-04 1284 0.254E-02 0.686E-02
DAV: 7 -0.156336450685E+04 0.51358E-04 -0.38371E-04 1266 0.159E-02 0.161E-02
DAV: 8 -0.156336451187E+04 -0.50169E-05 -0.67771E-05 825 0.770E-03
121 F= -.15633645E+04 E0= -.15633412E+04 d E =-.119626E-01
BRION: g(F)= 0.282E-01 g(S)= 0.253E-03 retain N= 1 mean eig= 0.32
eig: 0.317
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156338039823E+04 -0.15891E-01 -0.27503E+00 1146 0.261E+00 0.340E-01
DAV: 2 -0.156338608885E+04 -0.56906E-02 -0.67479E-02 1239 0.372E-01 0.221E-01
DAV: 3 -0.156338667937E+04 -0.59051E-03 -0.99856E-03 1392 0.795E-02 0.338E-01
DAV: 4 -0.156338583571E+04 0.84366E-03 -0.55436E-03 1374 0.545E-02 0.154E-01
DAV: 5 -0.156338629553E+04 -0.45982E-03 -0.37796E-03 1356 0.489E-02 0.236E-01
DAV: 6 -0.156338583622E+04 0.45931E-03 -0.29159E-03 1284 0.452E-02 0.442E-02
DAV: 7 -0.156338587803E+04 -0.41804E-04 -0.34327E-04 1293 0.199E-02 0.388E-02
DAV: 8 -0.156338586675E+04 0.11280E-04 -0.89176E-05 1068 0.126E-02 0.209E-02
DAV: 9 -0.156338586547E+04 0.12781E-05 -0.61180E-05 825 0.815E-03
122 F= -.15633859E+04 E0= -.15633626E+04 d E =-.213536E-01
BRION: g(F)= 0.281E-01 g(S)= 0.164E-03 retain N= 2 mean eig= 0.94
eig: 0.279 1.608
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156339308627E+04 -0.72195E-02 -0.39347E-01 1146 0.989E-01 0.140E-01
DAV: 2 -0.156339420337E+04 -0.11171E-02 -0.14033E-02 1311 0.151E-01 0.192E-01
DAV: 3 -0.156339388737E+04 0.31600E-03 -0.48111E-03 1320 0.467E-02 0.995E-02
DAV: 4 -0.156339387308E+04 0.14285E-04 -0.87577E-04 1248 0.247E-02 0.742E-02
DAV: 5 -0.156339384280E+04 0.30285E-04 -0.47948E-04 1320 0.180E-02 0.499E-02
DAV: 6 -0.156339390891E+04 -0.66115E-04 -0.33861E-04 1311 0.165E-02 0.972E-02
DAV: 7 -0.156339383399E+04 0.74920E-04 -0.20119E-04 1059 0.137E-02 0.149E-02
DAV: 8 -0.156339384303E+04 -0.90373E-05 -0.56852E-05 834 0.630E-03
123 F= -.15633938E+04 E0= -.15633706E+04 d E =-.797756E-02
BRION: g(F)= 0.276E-01 g(S)= 0.164E-03 retain N= 3 mean eig= 1.60
eig: 2.341 2.341 0.121
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156329938732E+04 0.94447E-01 -0.11327E+02 1146 0.167E+01 0.222E+00
DAV: 2 -0.156354292584E+04 -0.24354E+00 -0.29061E+00 1239 0.241E+00 0.155E+00
DAV: 3 -0.156355933538E+04 -0.16410E-01 -0.56395E-01 1428 0.540E-01 0.190E+00
DAV: 4 -0.156352838481E+04 0.30951E-01 -0.26321E-01 1428 0.358E-01 0.950E-01
DAV: 5 -0.156353641914E+04 -0.80343E-02 -0.11967E-01 1374 0.287E-01 0.117E+00
DAV: 6 -0.156353537769E+04 0.10415E-02 -0.98193E-02 1356 0.283E-01 0.100E+00
DAV: 7 -0.156352720763E+04 0.81701E-02 -0.70014E-02 1365 0.187E-01 0.202E-01
DAV: 8 -0.156352769419E+04 -0.48656E-03 -0.27755E-03 1203 0.923E-02 0.111E-01
DAV: 9 -0.156352781227E+04 -0.11807E-03 -0.23460E-03 1392 0.520E-02 0.138E-01
DAV: 10 -0.156352761906E+04 0.19321E-03 -0.11421E-03 1347 0.336E-02 0.326E-02
DAV: 11 -0.156352762410E+04 -0.50436E-05 -0.65808E-05 1257 0.157E-02
124 F= -.15635276E+04 E0= -.15635042E+04 d E =-.133781E+00
BRION: g(F)= 0.348E-01 g(S)= 0.215E-03 retain N= 3 mean eig= 1.50
eig: 3.700 0.401 0.401
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156333492529E+04 0.19269E+00 -0.52204E+01 1146 0.114E+01 0.147E+00
DAV: 2 -0.156345020493E+04 -0.11528E+00 -0.13743E+00 1239 0.162E+00 0.126E+00
DAV: 3 -0.156345074407E+04 -0.53914E-03 -0.37791E-01 1437 0.387E-01 0.124E+00
DAV: 4 -0.156343625210E+04 0.14492E-01 -0.12400E-01 1401 0.243E-01 0.492E-01
DAV: 5 -0.156344532309E+04 -0.90710E-02 -0.28677E-02 1302 0.227E-01 0.970E-01
DAV: 6 -0.156343750109E+04 0.78220E-02 -0.17220E-02 1338 0.156E-01 0.275E-01
DAV: 7 -0.156343777099E+04 -0.26990E-03 -0.86823E-03 1302 0.804E-02 0.152E-01
DAV: 8 -0.156343754615E+04 0.22484E-03 -0.26574E-03 1329 0.572E-02 0.643E-02
DAV: 9 -0.156343761918E+04 -0.73029E-04 -0.94033E-04 1320 0.325E-02 0.924E-02
DAV: 10 -0.156343752679E+04 0.92390E-04 -0.41377E-04 1266 0.178E-02 0.220E-02
DAV: 11 -0.156343752824E+04 -0.14442E-05 -0.23475E-05 915 0.994E-03
125 F= -.15634375E+04 E0= -.15634142E+04 d E =0.900959E-01
BRION: g(F)= 0.295E-01 g(S)= 0.253E-03 retain N= 1 mean eig= 0.79
eig: 0.792
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156345184163E+04 -0.14315E-01 -0.22505E+01 1146 0.747E+00 0.978E-01
DAV: 2 -0.156349989724E+04 -0.48056E-01 -0.57824E-01 1230 0.107E+00 0.722E-01
DAV: 3 -0.156350257375E+04 -0.26765E-02 -0.15462E-01 1455 0.255E-01 0.860E-01
DAV: 4 -0.156349611961E+04 0.64541E-02 -0.72316E-02 1419 0.158E-01 0.397E-01
DAV: 5 -0.156349838471E+04 -0.22651E-02 -0.31613E-02 1329 0.127E-01 0.593E-01
DAV: 6 -0.156349824697E+04 0.13774E-03 -0.26983E-02 1383 0.122E-01 0.502E-01
DAV: 7 -0.156349617131E+04 0.20757E-02 -0.12636E-02 1356 0.858E-02 0.954E-02
DAV: 8 -0.156349637695E+04 -0.20564E-03 -0.10874E-03 1302 0.415E-02 0.107E-01
DAV: 9 -0.156349626211E+04 0.11484E-03 -0.48386E-04 1311 0.288E-02 0.291E-02
DAV: 10 -0.156349626587E+04 -0.37550E-05 -0.81727E-05 1230 0.156E-02
126 F= -.15634963E+04 E0= -.15634728E+04 d E =-.587376E-01
BRION: g(F)= 0.460E-01 g(S)= 0.114E-03 retain N= 2 mean eig= 0.69
eig: 0.687 0.687
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156350127866E+04 -0.50165E-02 -0.19978E-01 1146 0.692E-01 0.127E-01
DAV: 2 -0.156350232114E+04 -0.10425E-02 -0.13817E-02 1356 0.119E-01 0.237E-01
DAV: 3 -0.156350175218E+04 0.56896E-03 -0.59911E-03 1356 0.418E-02 0.834E-02
DAV: 4 -0.156350178704E+04 -0.34859E-04 -0.38376E-04 1221 0.211E-02 0.938E-02
DAV: 5 -0.156350174120E+04 0.45838E-04 -0.36177E-04 1158 0.155E-02 0.596E-02
DAV: 6 -0.156350173388E+04 0.73211E-05 -0.11689E-04 1221 0.153E-02 0.401E-02
DAV: 7 -0.156350172039E+04 0.13494E-04 -0.10006E-04 879 0.978E-03 0.170E-02
DAV: 8 -0.156350171990E+04 0.48118E-06 -0.22588E-05 744 0.482E-03
127 F= -.15635017E+04 E0= -.15634783E+04 d E =-.545404E-02
BRION: g(F)= 0.263E-01 g(S)= 0.188E-03 retain N= 1 mean eig= 0.08
eig: 0.084
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156351873806E+04 -0.17018E-01 -0.41391E+00 1146 0.320E+00 0.449E-01
DAV: 2 -0.156353117625E+04 -0.12438E-01 -0.16357E-01 1329 0.477E-01 0.695E-01
DAV: 3 -0.156352679430E+04 0.43819E-02 -0.71525E-02 1383 0.136E-01 0.296E-01
DAV: 4 -0.156352663454E+04 0.15976E-03 -0.54927E-03 1221 0.724E-02 0.186E-01
DAV: 5 -0.156352694669E+04 -0.31215E-03 -0.18528E-03 1419 0.547E-02 0.254E-01
DAV: 6 -0.156352686635E+04 0.80334E-04 -0.25670E-03 1347 0.532E-02 0.212E-01
DAV: 7 -0.156352653743E+04 0.32893E-03 -0.18987E-03 1356 0.354E-02 0.491E-02
DAV: 8 -0.156352657225E+04 -0.34824E-04 -0.35163E-04 1248 0.183E-02 0.389E-02
DAV: 9 -0.156352655405E+04 0.18197E-04 -0.15842E-04 1059 0.116E-02 0.117E-02
DAV: 10 -0.156352655499E+04 -0.93814E-06 -0.11884E-05 744 0.563E-03
128 F= -.15635266E+04 E0= -.15635031E+04 d E =-.248351E-01
BRION: g(F)= 0.319E-01 g(S)= 0.121E-03 retain N= 2 mean eig= 0.36
eig: 0.088 0.640
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156353256544E+04 -0.60114E-02 -0.27467E-01 1146 0.824E-01 0.160E-01
DAV: 2 -0.156353485931E+04 -0.22939E-02 -0.33628E-02 1356 0.149E-01 0.428E-01
DAV: 3 -0.156353281001E+04 0.20493E-02 -0.18606E-02 1320 0.658E-02 0.712E-02
DAV: 4 -0.156353296291E+04 -0.15290E-03 -0.35847E-04 1140 0.243E-02 0.504E-02
DAV: 5 -0.156353301571E+04 -0.52793E-04 -0.42937E-04 1311 0.174E-02 0.950E-02
DAV: 6 -0.156353296680E+04 0.48901E-04 -0.24724E-04 1212 0.148E-02 0.453E-02
DAV: 7 -0.156353295572E+04 0.11088E-04 -0.16087E-04 897 0.101E-02 0.151E-02
DAV: 8 -0.156353295741E+04 -0.16893E-05 -0.24347E-05 744 0.544E-03
129 F= -.15635330E+04 E0= -.15635096E+04 d E =-.640241E-02
BRION: g(F)= 0.263E-01 g(S)= 0.166E-03 retain N= 1 mean eig= 0.09
eig: 0.090
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156354876235E+04 -0.15807E-01 -0.37914E+00 1146 0.307E+00 0.416E-01
DAV: 2 -0.156355858439E+04 -0.98220E-02 -0.10851E-01 1293 0.450E-01 0.529E-01
DAV: 3 -0.156355720676E+04 0.13776E-02 -0.24684E-02 1356 0.128E-01 0.401E-01
DAV: 4 -0.156355664078E+04 0.56598E-03 -0.44017E-03 1320 0.767E-02 0.295E-01
DAV: 5 -0.156355620491E+04 0.43587E-03 -0.62103E-03 1338 0.539E-02 0.161E-01
DAV: 6 -0.156355637656E+04 -0.17164E-03 -0.22696E-03 1266 0.523E-02 0.124E-01
DAV: 7 -0.156355620194E+04 0.17461E-03 -0.15606E-03 1338 0.328E-02 0.449E-02
DAV: 8 -0.156355621930E+04 -0.17357E-04 -0.35126E-04 1257 0.162E-02 0.436E-02
DAV: 9 -0.156355619917E+04 0.20130E-04 -0.17980E-04 996 0.109E-02 0.120E-02
DAV: 10 -0.156355619982E+04 -0.65545E-06 -0.13374E-05 717 0.631E-03
130 F= -.15635562E+04 E0= -.15635329E+04 d E =-.232424E-01
BRION: g(F)= 0.358E-01 g(S)= 0.234E-03 retain N= 2 mean eig= 0.18
eig: 0.162 0.200
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156356122290E+04 -0.50237E-02 -0.20938E-01 1146 0.723E-01 0.113E-01
DAV: 2 -0.156356207518E+04 -0.85228E-03 -0.85847E-03 1347 0.117E-01 0.202E-01
DAV: 3 -0.156356173487E+04 0.34031E-03 -0.21583E-03 1338 0.381E-02 0.950E-02
DAV: 4 -0.156356174302E+04 -0.81492E-05 -0.41023E-04 1284 0.205E-02 0.933E-02
DAV: 5 -0.156356168315E+04 0.59865E-04 -0.49336E-04 1230 0.164E-02 0.465E-02
DAV: 6 -0.156356168414E+04 -0.99111E-06 -0.18816E-04 1230 0.147E-02 0.341E-02
DAV: 7 -0.156356167312E+04 0.11024E-04 -0.16278E-04 870 0.912E-03 0.152E-02
DAV: 8 -0.156356167396E+04 -0.83610E-06 -0.29472E-05 726 0.492E-03
131 F= -.15635617E+04 E0= -.15635382E+04 d E =-.547413E-02
BRION: g(F)= 0.259E-01 g(S)= 0.126E-03 retain N= 2 mean eig= 2.94
eig: 0.244 5.628
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156357234444E+04 -0.10671E-01 -0.10659E+00 1146 0.163E+00 0.219E-01
DAV: 2 -0.156357502689E+04 -0.26824E-02 -0.31567E-02 1293 0.237E-01 0.261E-01
DAV: 3 -0.156357465966E+04 0.36723E-03 -0.95646E-03 1338 0.643E-02 0.190E-01
DAV: 4 -0.156357449766E+04 0.16199E-03 -0.13115E-03 1311 0.395E-02 0.139E-01
DAV: 5 -0.156357444173E+04 0.55939E-04 -0.10191E-03 1365 0.268E-02 0.103E-01
DAV: 6 -0.156357448778E+04 -0.46056E-04 -0.11858E-03 1347 0.280E-02 0.904E-02
DAV: 7 -0.156357441086E+04 0.76921E-04 -0.75793E-04 1347 0.198E-02 0.235E-02
DAV: 8 -0.156357441903E+04 -0.81658E-05 -0.98310E-05 969 0.910E-03
132 F= -.15635744E+04 E0= -.15635508E+04 d E =-.127451E-01
BRION: g(F)= 0.255E-01 g(S)= 0.196E-03 retain N= 2 mean eig= 1.18
eig: 0.227 2.143
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156358836097E+04 -0.13950E-01 -0.22557E+00 1146 0.237E+00 0.322E-01
DAV: 2 -0.156359406639E+04 -0.57054E-02 -0.71246E-02 1311 0.346E-01 0.383E-01
DAV: 3 -0.156359313358E+04 0.93281E-03 -0.28289E-02 1383 0.923E-02 0.255E-01
DAV: 4 -0.156359271998E+04 0.41360E-03 -0.45809E-03 1239 0.516E-02 0.122E-01
DAV: 5 -0.156359311649E+04 -0.39651E-03 -0.24156E-03 1419 0.414E-02 0.250E-01
DAV: 6 -0.156359277426E+04 0.34223E-03 -0.17640E-03 1347 0.396E-02 0.843E-02
DAV: 7 -0.156359275484E+04 0.19417E-04 -0.56030E-04 1284 0.216E-02 0.361E-02
DAV: 8 -0.156359275786E+04 -0.30142E-05 -0.12079E-04 1167 0.128E-02 0.311E-02
DAV: 9 -0.156359274792E+04 0.99393E-05 -0.70408E-05 906 0.896E-03
133 F= -.15635927E+04 E0= -.15635692E+04 d E =-.183289E-01
BRION: g(F)= 0.272E-01 g(S)= 0.172E-03 retain N= 3 mean eig= 0.98
eig: 2.128 0.230 0.594
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156359810033E+04 -0.53425E-02 -0.22811E-01 1146 0.754E-01 0.114E-01
DAV: 2 -0.156359895573E+04 -0.85540E-03 -0.10489E-02 1356 0.118E-01 0.204E-01
DAV: 3 -0.156359854804E+04 0.40769E-03 -0.41723E-03 1356 0.387E-02 0.760E-02
DAV: 4 -0.156359859060E+04 -0.42551E-04 -0.30992E-04 1239 0.207E-02 0.896E-02
DAV: 5 -0.156359854286E+04 0.47740E-04 -0.28027E-04 1041 0.141E-02 0.437E-02
DAV: 6 -0.156359855404E+04 -0.11182E-04 -0.16837E-04 1203 0.133E-02 0.321E-02
DAV: 7 -0.156359854250E+04 0.11542E-04 -0.14660E-04 888 0.869E-03 0.995E-03
DAV: 8 -0.156359854382E+04 -0.13210E-05 -0.15942E-05 708 0.410E-03
134 F= -.15635985E+04 E0= -.15635750E+04 d E =-.579590E-02
BRION: g(F)= 0.253E-01 g(S)= 0.111E-03 retain N= 3 mean eig= 2.18
eig: 0.225 3.152 3.152
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156361529743E+04 -0.16755E-01 -0.42243E+00 1146 0.324E+00 0.420E-01
DAV: 2 -0.156362427807E+04 -0.89806E-02 -0.10543E-01 1239 0.462E-01 0.311E-01
DAV: 3 -0.156362493994E+04 -0.66187E-03 -0.17861E-02 1410 0.107E-01 0.394E-01
DAV: 4 -0.156362363403E+04 0.13059E-02 -0.70745E-03 1338 0.723E-02 0.191E-01
DAV: 5 -0.156362412972E+04 -0.49569E-03 -0.39994E-03 1347 0.551E-02 0.282E-01
DAV: 6 -0.156362373374E+04 0.39598E-03 -0.28340E-03 1329 0.557E-02 0.112E-01
DAV: 7 -0.156362365014E+04 0.83604E-04 -0.14883E-03 1311 0.303E-02 0.344E-02
DAV: 8 -0.156362364941E+04 0.72648E-06 -0.82076E-05 1221 0.169E-02
135 F= -.15636236E+04 E0= -.15636002E+04 d E =-.251056E-01
BRION: g(F)= 0.268E-01 g(S)= 0.179E-03 retain N= 3 mean eig= 2.20
eig: 1.049 1.049 4.515
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156362098455E+04 0.26656E-02 -0.68895E-02 1158 0.415E-01 0.692E-02
DAV: 2 -0.156362136121E+04 -0.37667E-03 -0.30998E-03 1365 0.716E-02 0.150E-01
DAV: 3 -0.156362110754E+04 0.25367E-03 -0.90006E-04 1320 0.288E-02 0.406E-02
DAV: 4 -0.156362111829E+04 -0.10747E-04 -0.72345E-05 1176 0.114E-02 0.403E-02
DAV: 5 -0.156362111513E+04 0.31618E-05 -0.10018E-04 906 0.857E-03 0.384E-02
DAV: 6 -0.156362111337E+04 0.17598E-05 -0.87102E-05 879 0.883E-03
136 F= -.15636211E+04 E0= -.15635977E+04 d E =0.253605E-02
BRION: g(F)= 0.248E-01 g(S)= 0.181E-03 retain N= 2 mean eig= 1.67
eig: 0.240 3.104
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156363622032E+04 -0.15105E-01 -0.29484E+00 1146 0.271E+00 0.350E-01
DAV: 2 -0.156364244560E+04 -0.62253E-02 -0.73333E-02 1239 0.385E-01 0.262E-01
DAV: 3 -0.156364312718E+04 -0.68157E-03 -0.10353E-02 1374 0.882E-02 0.394E-01
DAV: 4 -0.156364203902E+04 0.10882E-02 -0.40186E-03 1365 0.600E-02 0.174E-01
DAV: 5 -0.156364220820E+04 -0.16917E-03 -0.32622E-03 1392 0.463E-02 0.169E-01
DAV: 6 -0.156364220445E+04 0.37448E-05 -0.29137E-03 1347 0.465E-02 0.138E-01
DAV: 7 -0.156364201378E+04 0.19068E-03 -0.16873E-03 1329 0.297E-02 0.279E-02
DAV: 8 -0.156364202832E+04 -0.14541E-04 -0.82198E-05 1176 0.142E-02 0.219E-02
DAV: 9 -0.156364202703E+04 0.12914E-05 -0.74687E-05 852 0.771E-03
137 F= -.15636420E+04 E0= -.15636186E+04 d E =-.209137E-01
BRION: g(F)= 0.254E-01 g(S)= 0.737E-04 retain N= 3 mean eig= 3.24
eig: 1.285 0.475 7.963
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156365487402E+04 -0.12846E-01 -0.18758E+00 1146 0.216E+00 0.286E-01
DAV: 2 -0.156365926841E+04 -0.43944E-02 -0.48055E-02 1257 0.313E-01 0.289E-01
DAV: 3 -0.156365902428E+04 0.24414E-03 -0.73284E-03 1365 0.849E-02 0.239E-01
DAV: 4 -0.156365854673E+04 0.47755E-03 -0.16671E-03 1302 0.500E-02 0.101E-01
DAV: 5 -0.156365876927E+04 -0.22255E-03 -0.29737E-03 1365 0.400E-02 0.150E-01
DAV: 6 -0.156365866070E+04 0.10857E-03 -0.20546E-03 1392 0.340E-02 0.110E-01
DAV: 7 -0.156365858215E+04 0.78556E-04 -0.42957E-04 1320 0.188E-02 0.387E-02
DAV: 8 -0.156365858823E+04 -0.60834E-05 -0.19319E-04 1086 0.111E-02 0.319E-02
DAV: 9 -0.156365857815E+04 0.10084E-04 -0.81563E-05 888 0.967E-03 0.817E-03
DAV: 10 -0.156365857905E+04 -0.90845E-06 -0.76351E-06 636 0.452E-03
138 F= -.15636586E+04 E0= -.15636351E+04 d E =-.165520E-01
BRION: g(F)= 0.260E-01 g(S)= 0.121E-03 retain N= 3 mean eig= 1.18
eig: 0.094 0.929 2.532
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156365792771E+04 0.65044E-03 -0.25274E-02 1158 0.239E-01 0.609E-02
DAV: 2 -0.156365822903E+04 -0.30132E-03 -0.34593E-03 1356 0.525E-02 0.158E-01
DAV: 3 -0.156365795416E+04 0.27487E-03 -0.16438E-03 1320 0.263E-02 0.368E-02
DAV: 4 -0.156365797830E+04 -0.24139E-04 -0.11082E-04 1230 0.109E-02 0.446E-02
DAV: 5 -0.156365796562E+04 0.12677E-04 -0.64515E-05 852 0.751E-03 0.254E-02
DAV: 6 -0.156365796572E+04 -0.97702E-07 -0.75446E-05 789 0.712E-03
139 F= -.15636580E+04 E0= -.15636344E+04 d E =0.613334E-03
BRION: g(F)= 0.249E-01 g(S)= 0.221E-03 retain N= 2 mean eig= 0.64
eig: 0.831 0.444
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156367241323E+04 -0.14448E-01 -0.25850E+00 1146 0.253E+00 0.330E-01
DAV: 2 -0.156367806215E+04 -0.56489E-02 -0.68065E-02 1239 0.363E-01 0.271E-01
DAV: 3 -0.156367823395E+04 -0.17181E-03 -0.20623E-02 1437 0.883E-02 0.299E-01
DAV: 4 -0.156367747111E+04 0.76284E-03 -0.82062E-03 1347 0.549E-02 0.131E-01
DAV: 5 -0.156367781513E+04 -0.34402E-03 -0.22357E-03 1374 0.456E-02 0.208E-01
DAV: 6 -0.156367766838E+04 0.14675E-03 -0.14649E-03 1374 0.421E-02 0.149E-01
DAV: 7 -0.156367750270E+04 0.16568E-03 -0.12723E-03 1356 0.265E-02 0.359E-02
DAV: 8 -0.156367752014E+04 -0.17449E-04 -0.14527E-04 1248 0.139E-02 0.362E-02
DAV: 9 -0.156367750706E+04 0.13089E-04 -0.68882E-05 978 0.102E-02 0.999E-03
DAV: 10 -0.156367750775E+04 -0.69079E-06 -0.10047E-05 654 0.545E-03
140 F= -.15636775E+04 E0= -.15636540E+04 d E =-.195420E-01
BRION: g(F)= 0.245E-01 g(S)= 0.127E-03 retain N= 3 mean eig= 0.94
eig: 1.331 0.267 1.212
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156368362732E+04 -0.61203E-02 -0.31952E-01 1146 0.892E-01 0.119E-01
DAV: 2 -0.156368439653E+04 -0.76921E-03 -0.93868E-03 1257 0.130E-01 0.124E-01
DAV: 3 -0.156368433944E+04 0.57088E-04 -0.32504E-03 1395 0.322E-02 0.100E-01
DAV: 4 -0.156368425706E+04 0.82382E-04 -0.81500E-04 1230 0.196E-02 0.408E-02
DAV: 5 -0.156368434232E+04 -0.85260E-04 -0.19055E-04 1359 0.190E-02 0.102E-01
DAV: 6 -0.156368426109E+04 0.81231E-04 -0.15200E-04 1131 0.141E-02 0.214E-02
DAV: 7 -0.156368426771E+04 -0.66252E-05 -0.51199E-05 807 0.668E-03
141 F= -.15636843E+04 E0= -.15636608E+04 d E =-.675996E-02
BRION: g(F)= 0.241E-01 g(S)= 0.122E-03 retain N= 3 mean eig= 0.51
eig: 0.128 0.699 0.699
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156369766420E+04 -0.13403E-01 -0.21389E+00 1146 0.231E+00 0.302E-01
DAV: 2 -0.156370222197E+04 -0.45578E-02 -0.53461E-02 1230 0.330E-01 0.224E-01
DAV: 3 -0.156370258188E+04 -0.35992E-03 -0.93646E-03 1410 0.807E-02 0.301E-01
DAV: 4 -0.156370194309E+04 0.63880E-03 -0.46538E-03 1374 0.513E-02 0.155E-01
DAV: 5 -0.156370204729E+04 -0.10420E-03 -0.13941E-03 1392 0.382E-02 0.160E-01
DAV: 6 -0.156370207900E+04 -0.31709E-04 -0.12057E-03 1356 0.400E-02 0.126E-01
DAV: 7 -0.156370190999E+04 0.16900E-03 -0.11963E-03 1338 0.269E-02 0.238E-02
DAV: 8 -0.156370192316E+04 -0.13168E-04 -0.13919E-04 1203 0.127E-02 0.261E-02
DAV: 9 -0.156370191733E+04 0.58305E-05 -0.89183E-05 789 0.718E-03
142 F= -.15637019E+04 E0= -.15636784E+04 d E =-.176496E-01
BRION: g(F)= 0.240E-01 g(S)= 0.166E-03 retain N= 2 mean eig= 1.32
eig: 0.351 2.280
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156371140615E+04 -0.94830E-02 -0.88094E-01 1146 0.148E+00 0.193E-01
DAV: 2 -0.156371337682E+04 -0.19707E-02 -0.22323E-02 1239 0.213E-01 0.179E-01
DAV: 3 -0.156371352203E+04 -0.14521E-03 -0.33489E-03 1383 0.514E-02 0.230E-01
DAV: 4 -0.156371317900E+04 0.34303E-03 -0.11169E-03 1356 0.352E-02 0.968E-02
DAV: 5 -0.156371323539E+04 -0.56385E-04 -0.45014E-04 1401 0.254E-02 0.991E-02
DAV: 6 -0.156371318977E+04 0.45615E-04 -0.37452E-04 1302 0.253E-02 0.414E-02
DAV: 7 -0.156371317858E+04 0.11193E-04 -0.29976E-04 1167 0.131E-02 0.196E-02
DAV: 8 -0.156371317868E+04 -0.10154E-06 -0.66006E-05 762 0.727E-03
143 F= -.15637132E+04 E0= -.15636896E+04 d E =-.112613E-01
BRION: g(F)= 0.242E-01 g(S)= 0.103E-03 retain N= 2 mean eig= 1.11
eig: 1.109 1.109
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156372505767E+04 -0.11879E-01 -0.15766E+00 1146 0.198E+00 0.258E-01
DAV: 2 -0.156372837016E+04 -0.33125E-02 -0.39252E-02 1239 0.282E-01 0.174E-01
DAV: 3 -0.156372866320E+04 -0.29304E-03 -0.62038E-03 1392 0.608E-02 0.251E-01
DAV: 4 -0.156372821456E+04 0.44864E-03 -0.30875E-03 1401 0.416E-02 0.128E-01
DAV: 5 -0.156372835854E+04 -0.14398E-03 -0.18573E-03 1356 0.344E-02 0.151E-01
DAV: 6 -0.156372826902E+04 0.89521E-04 -0.18812E-03 1347 0.345E-02 0.860E-02
DAV: 7 -0.156372820439E+04 0.64625E-04 -0.77072E-04 1320 0.203E-02 0.223E-02
DAV: 8 -0.156372821091E+04 -0.65178E-05 -0.46807E-05 1023 0.105E-02
144 F= -.15637282E+04 E0= -.15637045E+04 d E =-.150322E-01
BRION: g(F)= 0.241E-01 g(S)= 0.167E-03 retain N= 2 mean eig= 2.77
eig: 0.662 4.879
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156373554962E+04 -0.73452E-02 -0.47896E-01 1146 0.109E+00 0.151E-01
DAV: 2 -0.156373682910E+04 -0.12795E-02 -0.15591E-02 1284 0.162E-01 0.195E-01
DAV: 3 -0.156373660012E+04 0.22898E-03 -0.55882E-03 1356 0.471E-02 0.137E-01
DAV: 4 -0.156373656632E+04 0.33802E-04 -0.75251E-04 1284 0.275E-02 0.110E-01
DAV: 5 -0.156373650375E+04 0.62575E-04 -0.57736E-04 1266 0.198E-02 0.585E-02
DAV: 6 -0.156373654290E+04 -0.39147E-04 -0.54475E-04 1284 0.187E-02 0.588E-02
DAV: 7 -0.156373650562E+04 0.37271E-04 -0.30454E-04 1140 0.135E-02 0.175E-02
DAV: 8 -0.156373650875E+04 -0.31231E-05 -0.37142E-05 861 0.656E-03
145 F= -.15637365E+04 E0= -.15637130E+04 d E =-.829784E-02
BRION: g(F)= 0.233E-01 g(S)= 0.117E-03 retain N= 2 mean eig= 1.00
eig: 0.690 1.310
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156375071876E+04 -0.14213E-01 -0.26494E+00 1146 0.257E+00 0.336E-01
DAV: 2 -0.156375660082E+04 -0.58821E-02 -0.65719E-02 1257 0.368E-01 0.295E-01
DAV: 3 -0.156375672990E+04 -0.12908E-03 -0.90849E-03 1401 0.966E-02 0.303E-01
DAV: 4 -0.156375588048E+04 0.84942E-03 -0.31269E-03 1329 0.599E-02 0.114E-01
DAV: 5 -0.156375624240E+04 -0.36191E-03 -0.42308E-03 1365 0.508E-02 0.178E-01
DAV: 6 -0.156375600645E+04 0.23594E-03 -0.31015E-03 1347 0.377E-02 0.975E-02
DAV: 7 -0.156375596378E+04 0.42676E-04 -0.39692E-04 1302 0.187E-02 0.448E-02
DAV: 8 -0.156375596514E+04 -0.13635E-05 -0.19141E-04 1122 0.131E-02 0.360E-02
DAV: 9 -0.156375595269E+04 0.12451E-04 -0.11285E-04 915 0.102E-02 0.108E-02
DAV: 10 -0.156375595347E+04 -0.77616E-06 -0.10574E-05 672 0.509E-03
146 F= -.15637560E+04 E0= -.15637323E+04 d E =-.194447E-01
BRION: g(F)= 0.235E-01 g(S)= 0.114E-03 retain N= 3 mean eig= 2.46
eig: 5.933 1.200 0.249
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156377004199E+04 -0.14089E-01 -0.26845E+00 1146 0.258E+00 0.341E-01
DAV: 2 -0.156377662300E+04 -0.65810E-02 -0.73516E-02 1266 0.376E-01 0.419E-01
DAV: 3 -0.156377591252E+04 0.71048E-03 -0.16655E-02 1401 0.985E-02 0.328E-01
DAV: 4 -0.156377554890E+04 0.36362E-03 -0.26257E-03 1338 0.615E-02 0.225E-01
DAV: 5 -0.156377534111E+04 0.20779E-03 -0.11533E-03 1383 0.434E-02 0.138E-01
DAV: 6 -0.156377534287E+04 -0.17587E-05 -0.93794E-04 1230 0.402E-02 0.706E-02
DAV: 7 -0.156377532188E+04 0.20993E-04 -0.11205E-03 1401 0.200E-02 0.461E-02
DAV: 8 -0.156377530667E+04 0.15205E-04 -0.17629E-04 960 0.116E-02 0.130E-02
DAV: 9 -0.156377530878E+04 -0.21101E-05 -0.45705E-05 798 0.749E-03
147 F= -.15637753E+04 E0= -.15637516E+04 d E =-.193553E-01
BRION: g(F)= 0.244E-01 g(S)= 0.115E-03 retain N= 3 mean eig= 1.01
eig: 2.757 0.123 0.141
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156377215959E+04 0.31471E-02 -0.91715E-02 1146 0.476E-01 0.942E-02
DAV: 2 -0.156377296416E+04 -0.80457E-03 -0.68601E-03 1365 0.939E-02 0.276E-01
DAV: 3 -0.156377227646E+04 0.68770E-03 -0.28170E-03 1338 0.411E-02 0.662E-02
DAV: 4 -0.156377233774E+04 -0.61277E-04 -0.26634E-04 1257 0.168E-02 0.673E-02
DAV: 5 -0.156377230781E+04 0.29928E-04 -0.85693E-05 1176 0.119E-02 0.349E-02
DAV: 6 -0.156377230895E+04 -0.11443E-05 -0.16692E-04 933 0.104E-02 0.307E-02
DAV: 7 -0.156377229980E+04 0.91547E-05 -0.99095E-05 843 0.798E-03
148 F= -.15637723E+04 E0= -.15637487E+04 d E =0.300898E-02
BRION: g(F)= 0.248E-01 g(S)= 0.201E-03 retain N= 2 mean eig= 1.28
eig: 0.696 1.871
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156378550411E+04 -0.13195E-01 -0.21440E+00 1146 0.231E+00 0.297E-01
DAV: 2 -0.156378997961E+04 -0.44755E-02 -0.52905E-02 1239 0.328E-01 0.193E-01
DAV: 3 -0.156379014921E+04 -0.16960E-03 -0.55840E-03 1383 0.723E-02 0.223E-01
DAV: 4 -0.156378979989E+04 0.34932E-03 -0.26982E-03 1320 0.464E-02 0.148E-01
DAV: 5 -0.156378996518E+04 -0.16530E-03 -0.15850E-03 1329 0.395E-02 0.184E-01
DAV: 6 -0.156378984187E+04 0.12331E-03 -0.19195E-03 1329 0.387E-02 0.113E-01
DAV: 7 -0.156378974595E+04 0.95924E-04 -0.95658E-04 1311 0.228E-02 0.244E-02
DAV: 8 -0.156378975494E+04 -0.89978E-05 -0.73982E-05 1131 0.126E-02
149 F= -.15637898E+04 E0= -.15637660E+04 d E =-.174551E-01
BRION: g(F)= 0.233E-01 g(S)= 0.976E-04 retain N= 2 mean eig= 0.54
eig: 0.278 0.793
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156380052494E+04 -0.10779E-01 -0.13368E+00 1146 0.182E+00 0.241E-01
DAV: 2 -0.156380346064E+04 -0.29357E-02 -0.34239E-02 1248 0.262E-01 0.191E-01
DAV: 3 -0.156380361316E+04 -0.15252E-03 -0.67653E-03 1410 0.643E-02 0.221E-01
DAV: 4 -0.156380315401E+04 0.45915E-03 -0.27848E-03 1311 0.420E-02 0.791E-02
DAV: 5 -0.156380331410E+04 -0.16009E-03 -0.74518E-04 1257 0.393E-02 0.122E-01
DAV: 6 -0.156380321021E+04 0.10389E-03 -0.53380E-04 1320 0.201E-02 0.381E-02
DAV: 7 -0.156380322129E+04 -0.11081E-04 -0.12043E-04 1077 0.117E-02 0.336E-02
DAV: 8 -0.156380321069E+04 0.10601E-04 -0.73211E-05 771 0.844E-03 0.118E-02
DAV: 9 -0.156380321174E+04 -0.10519E-05 -0.29041E-05 663 0.603E-03
150 F= -.15638032E+04 E0= -.15637795E+04 d E =-.134568E-01
BRION: g(F)= 0.246E-01 g(S)= 0.133E-03 retain N= 3 mean eig= 0.93
eig: 2.205 0.252 0.340
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156380803100E+04 -0.48203E-02 -0.20220E-01 1146 0.712E-01 0.101E-01
DAV: 2 -0.156380863173E+04 -0.60072E-03 -0.68774E-03 1347 0.108E-01 0.147E-01
DAV: 3 -0.156380846536E+04 0.16636E-03 -0.20678E-03 1383 0.311E-02 0.805E-02
DAV: 4 -0.156380847425E+04 -0.88807E-05 -0.23680E-04 1257 0.182E-02 0.777E-02
DAV: 5 -0.156380843927E+04 0.34976E-04 -0.18176E-04 1005 0.130E-02 0.395E-02
DAV: 6 -0.156380844198E+04 -0.27128E-05 -0.76592E-05 1095 0.118E-02
151 F= -.15638084E+04 E0= -.15637847E+04 d E =-.523024E-02
BRION: g(F)= 0.225E-01 g(S)= 0.140E-03 retain N= 2 mean eig= 2.22
eig: 0.223 4.218
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156382251220E+04 -0.14073E-01 -0.26811E+00 1146 0.258E+00 0.343E-01
DAV: 2 -0.156382843749E+04 -0.59253E-02 -0.73004E-02 1257 0.373E-01 0.292E-01
DAV: 3 -0.156382829706E+04 0.14043E-03 -0.21071E-02 1356 0.960E-02 0.273E-01
DAV: 4 -0.156382775946E+04 0.53760E-03 -0.83999E-03 1311 0.562E-02 0.150E-01
DAV: 5 -0.156382781953E+04 -0.60067E-04 -0.41098E-03 1347 0.419E-02 0.133E-01
DAV: 6 -0.156382781725E+04 0.22778E-05 -0.12522E-03 1284 0.371E-02 0.118E-01
DAV: 7 -0.156382772470E+04 0.92552E-04 -0.51767E-04 1329 0.205E-02 0.396E-02
DAV: 8 -0.156382774225E+04 -0.17551E-04 -0.69758E-05 1095 0.128E-02 0.430E-02
DAV: 9 -0.156382772355E+04 0.18704E-04 -0.44897E-05 852 0.916E-03 0.957E-03
DAV: 10 -0.156382772454E+04 -0.99408E-06 -0.85832E-06 654 0.528E-03
152 F= -.15638277E+04 E0= -.15638040E+04 d E =-.192826E-01
BRION: g(F)= 0.231E-01 g(S)= 0.935E-04 retain N= 2 mean eig= 0.54
eig: 0.537 0.537
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156383406178E+04 -0.63382E-02 -0.36270E-01 1146 0.951E-01 0.126E-01
DAV: 2 -0.156383490414E+04 -0.84235E-03 -0.97442E-03 1266 0.138E-01 0.120E-01
DAV: 3 -0.156383486187E+04 0.42264E-04 -0.19179E-03 1374 0.363E-02 0.107E-01
DAV: 4 -0.156383478760E+04 0.74275E-04 -0.57690E-04 1302 0.220E-02 0.650E-02
DAV: 5 -0.156383479939E+04 -0.11789E-04 -0.34970E-04 1167 0.165E-02 0.677E-02
DAV: 6 -0.156383481118E+04 -0.11793E-04 -0.21931E-04 1293 0.159E-02 0.623E-02
DAV: 7 -0.156383477640E+04 0.34783E-04 -0.17294E-04 969 0.119E-02 0.113E-02
DAV: 8 -0.156383478051E+04 -0.41135E-05 -0.44210E-05 807 0.527E-03
153 F= -.15638348E+04 E0= -.15638111E+04 d E =-.705597E-02
BRION: g(F)= 0.222E-01 g(S)= 0.101E-03 retain N= 3 mean eig= 2.44
eig: 6.524 0.405 0.405
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156384679798E+04 -0.12022E-01 -0.17701E+00 1146 0.210E+00 0.273E-01
DAV: 2 -0.156385062772E+04 -0.38297E-02 -0.44970E-02 1230 0.300E-01 0.216E-01
DAV: 3 -0.156385098583E+04 -0.35811E-03 -0.10190E-02 1410 0.727E-02 0.290E-01
DAV: 4 -0.156385030351E+04 0.68232E-03 -0.35100E-03 1347 0.492E-02 0.129E-01
DAV: 5 -0.156385050469E+04 -0.20118E-03 -0.17770E-03 1347 0.348E-02 0.178E-01
DAV: 6 -0.156385032539E+04 0.17929E-03 -0.11927E-03 1302 0.370E-02 0.515E-02
DAV: 7 -0.156385032875E+04 -0.33613E-05 -0.41093E-04 1302 0.173E-02 0.312E-02
DAV: 8 -0.156385032435E+04 0.44013E-05 -0.68180E-05 870 0.106E-02
154 F= -.15638503E+04 E0= -.15638267E+04 d E =-.155438E-01
BRION: g(F)= 0.226E-01 g(S)= 0.145E-03 retain N= 2 mean eig= 0.73
eig: 0.204 1.255
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156386001495E+04 -0.96862E-02 -0.10714E+00 1146 0.163E+00 0.218E-01
DAV: 2 -0.156386236077E+04 -0.23458E-02 -0.27777E-02 1257 0.236E-01 0.164E-01
DAV: 3 -0.156386248053E+04 -0.11976E-03 -0.37996E-03 1392 0.571E-02 0.199E-01
DAV: 4 -0.156386224444E+04 0.23609E-03 -0.88518E-04 1338 0.375E-02 0.133E-01
DAV: 5 -0.156386219973E+04 0.44713E-04 -0.10861E-03 1302 0.277E-02 0.944E-02
DAV: 6 -0.156386227160E+04 -0.71873E-04 -0.70129E-04 1302 0.286E-02 0.983E-02
DAV: 7 -0.156386216978E+04 0.10182E-03 -0.48110E-04 1320 0.200E-02 0.177E-02
DAV: 8 -0.156386218063E+04 -0.10843E-04 -0.80096E-05 942 0.908E-03 0.215E-02
DAV: 9 -0.156386217653E+04 0.40942E-05 -0.60858E-05 690 0.539E-03
155 F= -.15638622E+04 E0= -.15638384E+04 d E =-.118522E-01
BRION: g(F)= 0.242E-01 g(S)= 0.903E-04 retain N= 3 mean eig= 1.09
eig: 2.420 0.213 0.633
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156387048760E+04 -0.83070E-02 -0.69248E-01 1146 0.131E+00 0.176E-01
DAV: 2 -0.156387209847E+04 -0.16109E-02 -0.19893E-02 1275 0.191E-01 0.165E-01
DAV: 3 -0.156387202463E+04 0.73840E-04 -0.58180E-03 1374 0.474E-02 0.151E-01
DAV: 4 -0.156387190394E+04 0.12070E-03 -0.17478E-03 1365 0.310E-02 0.107E-01
DAV: 5 -0.156387187809E+04 0.25846E-04 -0.52567E-04 1347 0.229E-02 0.840E-02
DAV: 6 -0.156387193056E+04 -0.52474E-04 -0.92410E-04 1338 0.230E-02 0.952E-02
DAV: 7 -0.156387184708E+04 0.83479E-04 -0.68258E-04 1329 0.181E-02 0.154E-02
DAV: 8 -0.156387185936E+04 -0.12272E-04 -0.40855E-05 915 0.799E-03 0.223E-02
DAV: 9 -0.156387185423E+04 0.51298E-05 -0.19266E-05 717 0.530E-03
156 F= -.15638719E+04 E0= -.15638481E+04 d E =-.967769E-02
BRION: g(F)= 0.224E-01 g(S)= 0.107E-03 retain N= 2 mean eig= 2.70
eig: 0.267 5.125
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156388166219E+04 -0.98028E-02 -0.10976E+00 1146 0.165E+00 0.218E-01
DAV: 2 -0.156388406762E+04 -0.24054E-02 -0.28354E-02 1266 0.239E-01 0.174E-01
DAV: 3 -0.156388414077E+04 -0.73151E-04 -0.34498E-03 1401 0.576E-02 0.194E-01
DAV: 4 -0.156388388185E+04 0.25892E-03 -0.92343E-04 1329 0.376E-02 0.115E-01
DAV: 5 -0.156388391140E+04 -0.29546E-04 -0.10324E-03 1347 0.287E-02 0.120E-01
DAV: 6 -0.156388393656E+04 -0.25163E-04 -0.80503E-04 1347 0.282E-02 0.105E-01
DAV: 7 -0.156388383380E+04 0.10276E-03 -0.59097E-04 1338 0.203E-02 0.175E-02
DAV: 8 -0.156388384532E+04 -0.11513E-04 -0.98359E-05 1059 0.934E-03 0.226E-02
DAV: 9 -0.156388384066E+04 0.46595E-05 -0.65209E-05 699 0.586E-03
157 F= -.15638838E+04 E0= -.15638600E+04 d E =-.119864E-01
BRION: g(F)= 0.232E-01 g(S)= 0.147E-03 retain N= 2 mean eig= 0.47
eig: 0.248 0.695
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156389307095E+04 -0.92256E-02 -0.95832E-01 1146 0.155E+00 0.210E-01
DAV: 2 -0.156389561383E+04 -0.25429E-02 -0.31806E-02 1311 0.229E-01 0.266E-01
DAV: 3 -0.156389511019E+04 0.50365E-03 -0.12303E-02 1383 0.635E-02 0.166E-01
DAV: 4 -0.156389499142E+04 0.11877E-03 -0.19092E-03 1257 0.362E-02 0.102E-01
DAV: 5 -0.156389503676E+04 -0.45339E-04 -0.71989E-04 1392 0.273E-02 0.120E-01
DAV: 6 -0.156389504667E+04 -0.99134E-05 -0.76956E-04 1374 0.269E-02 0.102E-01
DAV: 7 -0.156389495875E+04 0.87921E-04 -0.61626E-04 1356 0.195E-02 0.278E-02
DAV: 8 -0.156389496685E+04 -0.80965E-05 -0.93036E-05 1086 0.977E-03
158 F= -.15638950E+04 E0= -.15638713E+04 d E =-.111262E-01
BRION: g(F)= 0.250E-01 g(S)= 0.128E-03 retain N= 3 mean eig= 0.53
eig: 1.240 0.232 0.121
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156389929606E+04 -0.43373E-02 -0.17087E-01 1146 0.654E-01 0.104E-01
DAV: 2 -0.156389998441E+04 -0.68834E-03 -0.80048E-03 1365 0.106E-01 0.188E-01
DAV: 3 -0.156389962988E+04 0.35452E-03 -0.29577E-03 1365 0.371E-02 0.613E-02
DAV: 4 -0.156389964196E+04 -0.12074E-04 -0.22185E-04 1212 0.172E-02 0.466E-02
DAV: 5 -0.156389964157E+04 0.39184E-06 -0.20617E-04 978 0.130E-02 0.486E-02
DAV: 6 -0.156389965264E+04 -0.11079E-04 -0.14139E-04 1095 0.122E-02 0.564E-02
DAV: 7 -0.156389962691E+04 0.25738E-04 -0.11112E-04 888 0.948E-03 0.135E-02
DAV: 8 -0.156389962950E+04 -0.25978E-05 -0.35835E-05 762 0.474E-03