./transitionstate1 VASP.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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 N SiO H
POSCAR found : 4 types and 29 ions
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 CUFFT plans with grid size 60 x 60 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.412911242278E+03 0.41291E+03 -0.15818E+04 424 0.706E+02
DAV: 2 -0.998401775253E+01 -0.42290E+03 -0.40554E+03 602 0.165E+02
DAV: 3 -0.140290868955E+03 -0.13031E+03 -0.12959E+03 536 0.983E+01
DAV: 4 -0.148904231811E+03 -0.86134E+01 -0.85943E+01 464 0.312E+01
DAV: 5 -0.149138001472E+03 -0.23377E+00 -0.23366E+00 528 0.474E+00 0.248E+01
DAV: 6 -0.136699141954E+03 0.12439E+02 -0.37731E+01 457 0.261E+01 0.131E+01
DAV: 7 -0.135275598444E+03 0.14235E+01 -0.49451E+00 496 0.901E+00 0.604E+00
DAV: 8 -0.134643755447E+03 0.63184E+00 -0.91443E-01 472 0.442E+00 0.210E+00
DAV: 9 -0.134485573899E+03 0.15818E+00 -0.29480E-01 464 0.218E+00 0.591E-01
DAV: 10 -0.134465376144E+03 0.20198E-01 -0.57391E-02 472 0.103E+00 0.394E-01
DAV: 11 -0.134457996875E+03 0.73793E-02 -0.10142E-02 464 0.470E-01 0.183E-01
DAV: 12 -0.134454486089E+03 0.35108E-02 -0.69304E-03 464 0.303E-01 0.121E-01
DAV: 13 -0.134457433013E+03 -0.29469E-02 -0.30520E-03 480 0.246E-01 0.860E-02
DAV: 14 -0.134465505662E+03 -0.80726E-02 -0.27242E-03 456 0.208E-01 0.486E-02
DAV: 15 -0.134470487145E+03 -0.49815E-02 -0.72124E-04 504 0.106E-01 0.424E-02
DAV: 16 -0.134474798504E+03 -0.43114E-02 -0.53621E-04 512 0.896E-02 0.290E-02
DAV: 17 -0.134476327889E+03 -0.15294E-02 -0.15480E-04 528 0.549E-02 0.121E-02
DAV: 18 -0.134478065629E+03 -0.17377E-02 -0.22621E-04 480 0.502E-02 0.180E-02
DAV: 19 -0.134478397137E+03 -0.33151E-03 -0.16852E-05 376 0.205E-02 0.119E-02
DAV: 20 -0.134478963399E+03 -0.56626E-03 -0.12470E-04 472 0.418E-02 0.131E-02
DAV: 21 -0.134479024469E+03 -0.61070E-04 -0.17204E-05 424 0.214E-02 0.771E-03
DAV: 22 -0.134479090574E+03 -0.66105E-04 -0.11457E-05 329 0.131E-02 0.342E-03
DAV: 23 -0.134479140176E+03 -0.49602E-04 -0.51297E-06 336 0.858E-03 0.186E-03
DAV: 24 -0.134479153012E+03 -0.12836E-04 -0.24802E-06 336 0.568E-03 0.254E-03
DAV: 25 -0.134479163339E+03 -0.10328E-04 -0.12477E-06 328 0.542E-03 0.112E-03
DAV: 26 -0.134479167477E+03 -0.41382E-05 -0.10307E-06 328 0.353E-03
1 F= -.13447917E+03 E0= -.13448390E+03 d E =-.134479E+03
BRION: g(F)= 0.127E-01 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134471505444E+03 0.76579E-02 -0.10385E+00 411 0.438E+00 0.382E-01
DAV: 2 -0.134474347214E+03 -0.28418E-02 -0.45677E-02 457 0.827E-01 0.218E-01
DAV: 3 -0.134473504165E+03 0.84305E-03 -0.20663E-03 464 0.208E-01 0.139E-01
DAV: 4 -0.134473157732E+03 0.34643E-03 -0.16165E-03 456 0.180E-01 0.429E-02
DAV: 5 -0.134473132585E+03 0.25147E-04 -0.36676E-04 536 0.967E-02 0.273E-02
DAV: 6 -0.134473130147E+03 0.24378E-05 -0.94476E-05 472 0.420E-02
2 F= -.13447313E+03 E0= -.13447908E+03 d E =0.603733E-02
BRION: g(F)= 0.864E-01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.26
eig: 0.255
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134481303151E+03 -0.81706E-02 -0.81390E-01 411 0.366E+00 0.305E-01
DAV: 2 -0.134483242156E+03 -0.19390E-02 -0.30692E-02 457 0.620E-01 0.166E-01
DAV: 3 -0.134482775224E+03 0.46693E-03 -0.11531E-03 464 0.143E-01 0.106E-01
DAV: 4 -0.134482647076E+03 0.12815E-03 -0.91113E-04 441 0.128E-01 0.262E-02
DAV: 5 -0.134482673828E+03 -0.26752E-04 -0.23252E-04 496 0.603E-02 0.197E-02
DAV: 6 -0.134482679449E+03 -0.56210E-05 -0.23460E-05 424 0.227E-02
3 F= -.13448268E+03 E0= -.13448786E+03 d E =-.954930E-02
BRION: g(F)= 0.671E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 7.22
eig: 0.222 14.220
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134483669964E+03 -0.99614E-03 -0.75731E-02 404 0.131E+00 0.817E-02
DAV: 2 -0.134483892637E+03 -0.22267E-03 -0.29292E-03 464 0.214E-01 0.548E-02
DAV: 3 -0.134483852515E+03 0.40122E-04 -0.10026E-04 456 0.497E-02 0.341E-02
DAV: 4 -0.134483839690E+03 0.12824E-04 -0.54039E-05 457 0.333E-02 0.110E-02
DAV: 5 -0.134483839407E+03 0.28370E-06 -0.15915E-05 408 0.191E-02
4 F= -.13448384E+03 E0= -.13448892E+03 d E =-.115996E-02
BRION: g(F)= 0.209E-02 g(S)= 0.000E+00 retain N= 3 mean eig=29.29
eig: 87.481 0.193 0.193
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134484538903E+03 -0.69921E-03 -0.49827E-02 404 0.103E+00 0.627E-02
DAV: 2 -0.134484639934E+03 -0.10103E-03 -0.14574E-03 472 0.143E-01 0.378E-02
DAV: 3 -0.134484619289E+03 0.20645E-04 -0.46413E-05 464 0.302E-02 0.245E-02
DAV: 4 -0.134484613269E+03 0.60199E-05 -0.39267E-05 433 0.277E-02
5 F= -.13448461E+03 E0= -.13448979E+03 d E =-.773862E-03
BRION: g(F)= 0.226E-02 g(S)= 0.000E+00 retain N= 4 mean eig=63.27
eig: 251.532 1.174 0.178 0.178
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134486326076E+03 -0.17068E-02 -0.12146E-01 376 0.164E+00 0.957E-02
DAV: 2 -0.134486486003E+03 -0.15993E-03 -0.25603E-03 449 0.207E-01 0.566E-02
DAV: 3 -0.134486459209E+03 0.26794E-04 -0.93604E-05 480 0.455E-02 0.358E-02
DAV: 4 -0.134486452396E+03 0.68129E-05 -0.95308E-05 442 0.435E-02
6 F= -.13448645E+03 E0= -.13449156E+03 d E =-.183913E-02
BRION: g(F)= 0.992E-03 g(S)= 0.000E+00 retain N= 5 mean eig=55.58
eig: 267.005 9.379 0.605 0.605 0.305
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134487423486E+03 -0.96428E-03 -0.59754E-02 376 0.115E+00 0.659E-02
DAV: 2 -0.134487512161E+03 -0.88675E-04 -0.12224E-03 472 0.140E-01 0.368E-02
DAV: 3 -0.134487499626E+03 0.12535E-04 -0.32750E-05 410 0.280E-02 0.228E-02
DAV: 4 -0.134487497552E+03 0.20738E-05 -0.38570E-05 450 0.291E-02
7 F= -.13448750E+03 E0= -.13449264E+03 d E =-.104516E-02
BRION: g(F)= 0.721E-03 g(S)= 0.000E+00 retain N= 6 mean eig=*****
eig: 873.309 13.885 0.759 0.759 0.418 0.418
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134489403034E+03 -0.19034E-02 -0.37436E-01 376 0.283E+00 0.149E-01
DAV: 2 -0.134489890958E+03 -0.48792E-03 -0.66639E-03 404 0.321E-01 0.866E-02
DAV: 3 -0.134489819018E+03 0.71940E-04 -0.16791E-04 443 0.613E-02 0.517E-02
DAV: 4 -0.134489797206E+03 0.21813E-04 -0.17329E-04 450 0.625E-02 0.112E-02
DAV: 5 -0.134489799925E+03 -0.27194E-05 -0.36501E-05 464 0.271E-02
8 F= -.13448980E+03 E0= -.13449495E+03 d E =-.230237E-02
BRION: g(F)= 0.689E-03 g(S)= 0.000E+00 retain N= 7 mean eig=*****
eig: 895.751 13.438 1.105 1.105 0.558 0.558 0.799
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134491003149E+03 -0.12059E-02 -0.17381E-01 376 0.193E+00 0.101E-01
DAV: 2 -0.134491241845E+03 -0.23870E-03 -0.31324E-03 432 0.219E-01 0.595E-02
DAV: 3 -0.134491209304E+03 0.32542E-04 -0.69445E-05 488 0.440E-02 0.361E-02
DAV: 4 -0.134491203516E+03 0.57881E-05 -0.10253E-04 456 0.473E-02 0.103E-02
DAV: 5 -0.134491203458E+03 0.58165E-07 -0.18092E-05 361 0.219E-02
9 F= -.13449120E+03 E0= -.13449634E+03 d E =-.140353E-02
BRION: g(F)= 0.574E-03 g(S)= 0.000E+00 retain N= 7 mean eig= 2.95
eig: 12.935 2.389 2.017 2.017 0.498 0.498 0.328
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134491376883E+03 -0.17337E-03 -0.93326E-03 418 0.447E-01 0.304E-02
DAV: 2 -0.134491404172E+03 -0.27289E-04 -0.36105E-04 450 0.706E-02 0.162E-02
DAV: 3 -0.134491401862E+03 0.23105E-05 -0.94887E-06 336 0.145E-02
10 F= -.13449140E+03 E0= -.13449654E+03 d E =-.198404E-03
BRION: g(F)= 0.707E-03 g(S)= 0.000E+00 retain N= 8 mean eig= 3.29
eig: 16.069 2.866 2.866 2.594 0.531 0.190 0.611 0.611
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134492471644E+03 -0.10675E-02 -0.18721E-01 376 0.202E+00 0.104E-01
DAV: 2 -0.134492740372E+03 -0.26873E-03 -0.34928E-03 390 0.235E-01 0.603E-02
DAV: 3 -0.134492705362E+03 0.35010E-04 -0.71187E-05 443 0.422E-02 0.369E-02
DAV: 4 -0.134492693807E+03 0.11556E-04 -0.97843E-05 464 0.487E-02 0.808E-03
DAV: 5 -0.134492695424E+03 -0.16172E-05 -0.22294E-05 400 0.215E-02
11 F= -.13449270E+03 E0= -.13449784E+03 d E =-.129356E-02
BRION: g(F)= 0.421E-03 g(S)= 0.000E+00 retain N= 9 mean eig= 5.20
eig: 14.409 14.409 12.765 1.969 1.017 1.017 0.418 0.418 0.391
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134493731138E+03 -0.10373E-02 -0.22202E-01 376 0.222E+00 0.113E-01
DAV: 2 -0.134494077239E+03 -0.34610E-03 -0.44244E-03 419 0.267E-01 0.656E-02
DAV: 3 -0.134494042378E+03 0.34861E-04 -0.84525E-05 472 0.472E-02 0.410E-02
DAV: 4 -0.134494031697E+03 0.10681E-04 -0.13214E-04 457 0.579E-02 0.110E-02
DAV: 5 -0.134494032787E+03 -0.10897E-05 -0.30957E-05 457 0.251E-02
12 F= -.13449403E+03 E0= -.13449915E+03 d E =-.133736E-02
BRION: g(F)= 0.413E-03 g(S)= 0.000E+00 retain N= 10 mean eig= 6.07
eig: 20.038 20.038 12.794 2.040 1.745 1.745 0.455 0.455 0.343 1.038
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134495193930E+03 -0.11622E-02 -0.41346E-01 376 0.305E+00 0.156E-01
DAV: 2 -0.134495859159E+03 -0.66523E-03 -0.84270E-03 397 0.370E-01 0.895E-02
DAV: 3 -0.134495791684E+03 0.67476E-04 -0.15557E-04 480 0.664E-02 0.565E-02
DAV: 4 -0.134495772733E+03 0.18951E-04 -0.28162E-04 457 0.853E-02 0.171E-02
DAV: 5 -0.134495773880E+03 -0.11472E-05 -0.65776E-05 457 0.372E-02
13 F= -.13449577E+03 E0= -.13450090E+03 d E =-.174109E-02
BRION: g(F)= 0.359E-03 g(S)= 0.000E+00 retain N= 11 mean eig= 7.73
eig: 31.083 31.083 7.611 3.661 3.906 3.906 1.115 1.115 0.326 0.590
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134496547071E+03 -0.77434E-03 -0.14061E-01 376 0.178E+00 0.932E-02
DAV: 2 -0.134496791705E+03 -0.24463E-03 -0.30471E-03 440 0.223E-01 0.532E-02
DAV: 3 -0.134496773139E+03 0.18566E-04 -0.55468E-05 488 0.394E-02 0.342E-02
DAV: 4 -0.134496770043E+03 0.30959E-05 -0.99486E-05 464 0.506E-02
14 F= -.13449677E+03 E0= -.13450189E+03 d E =-.996163E-03
BRION: g(F)= 0.301E-03 g(S)= 0.000E+00 retain N= 12 mean eig= 8.51
eig: 35.311 35.311 7.954 7.633 7.633 2.847 1.511 1.511 0.387 0.387
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134497759758E+03 -0.98662E-03 -0.23147E-01 376 0.227E+00 0.123E-01
DAV: 2 -0.134498119953E+03 -0.36020E-03 -0.47040E-03 376 0.279E-01 0.720E-02
DAV: 3 -0.134498081904E+03 0.38049E-04 -0.97200E-05 472 0.526E-02 0.451E-02
DAV: 4 -0.134498074040E+03 0.78643E-05 -0.17317E-04 442 0.654E-02 0.143E-02
DAV: 5 -0.134498073932E+03 0.10783E-06 -0.35627E-05 449 0.282E-02
15 F= -.13449807E+03 E0= -.13450318E+03 d E =-.130389E-02
BRION: g(F)= 0.347E-03 g(S)= 0.000E+00 retain N= 13 mean eig= 8.75
eig: 35.166 35.166 11.748 11.748 9.801 2.441 2.441 1.484 1.484 0.388
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499073252E+03 -0.99921E-03 -0.37923E-01 376 0.293E+00 0.155E-01
DAV: 2 -0.134499706774E+03 -0.63352E-03 -0.79842E-03 376 0.362E-01 0.886E-02
DAV: 3 -0.134499647365E+03 0.59409E-04 -0.14512E-04 480 0.637E-02 0.561E-02
DAV: 4 -0.134499630943E+03 0.16422E-04 -0.25058E-04 449 0.808E-02 0.160E-02
DAV: 5 -0.134499632384E+03 -0.14405E-05 -0.59062E-05 449 0.352E-02
16 F= -.13449963E+03 E0= -.13450475E+03 d E =-.155845E-02
BRION: g(F)= 0.301E-03 g(S)= 0.000E+00 retain N= 14 mean eig= 9.16
eig: 35.210 35.210 18.304 18.304 9.954 1.466 1.466 2.026 2.026 1.575
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500594188E+03 -0.96324E-03 -0.50002E-01 376 0.336E+00 0.179E-01
DAV: 2 -0.134501431609E+03 -0.83742E-03 -0.10581E-02 376 0.418E-01 0.103E-01
DAV: 3 -0.134501351921E+03 0.79688E-04 -0.19307E-04 480 0.747E-02 0.652E-02
DAV: 4 -0.134501331932E+03 0.19989E-04 -0.35413E-04 464 0.955E-02 0.195E-02
DAV: 5 -0.134501332797E+03 -0.86446E-06 -0.79852E-05 464 0.414E-02
17 F= -.13450133E+03 E0= -.13450646E+03 d E =-.170041E-02
BRION: g(F)= 0.278E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 9.97
eig: 35.573 35.573 25.122 25.122 8.699 4.655 4.359 4.359 1.534 1.534
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502232177E+03 -0.90024E-03 -0.53489E-01 376 0.348E+00 0.187E-01
DAV: 2 -0.134503139054E+03 -0.90688E-03 -0.11417E-02 376 0.434E-01 0.107E-01
DAV: 3 -0.134503053028E+03 0.86026E-04 -0.20561E-04 480 0.775E-02 0.675E-02
DAV: 4 -0.134503032361E+03 0.20667E-04 -0.38323E-04 464 0.997E-02 0.202E-02
DAV: 5 -0.134503033679E+03 -0.13177E-05 -0.88089E-05 457 0.432E-02
18 F= -.13450303E+03 E0= -.13450816E+03 d E =-.170088E-02
BRION: g(F)= 0.268E-03 g(S)= 0.000E+00 retain N= 15 mean eig=10.25
eig: 32.017 32.017 27.950 27.950 9.113 7.589 7.589 0.889 0.889 1.646
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503461523E+03 -0.42916E-03 -0.45280E-02 376 0.101E+00 0.564E-02
DAV: 2 -0.134503546156E+03 -0.84633E-04 -0.10333E-03 456 0.130E-01 0.321E-02
DAV: 3 -0.134503540663E+03 0.54933E-05 -0.17867E-05 384 0.246E-02
19 F= -.13450354E+03 E0= -.13450864E+03 d E =-.506984E-03
BRION: g(F)= 0.309E-03 g(S)= 0.000E+00 retain N= 15 mean eig=10.22
eig: 32.486 32.486 27.991 27.991 7.193 7.671 7.671 1.135 1.135 1.462
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503338060E+03 0.20810E-03 -0.79860E-03 390 0.423E-01 0.226E-02
DAV: 2 -0.134503356420E+03 -0.18360E-04 -0.20382E-04 464 0.578E-02 0.149E-02
DAV: 3 -0.134503354765E+03 0.16541E-05 -0.52729E-06 336 0.145E-02
20 F= -.13450335E+03 E0= -.13450846E+03 d E =0.185897E-03
BRION: g(F)= 0.300E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.73
eig: 27.227 27.227 22.236 22.236 7.762 7.762 5.505 1.882 2.457 1.854
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501697176E+03 0.16592E-02 -0.31188E-01 376 0.265E+00 0.142E-01
DAV: 2 -0.134502182281E+03 -0.48511E-03 -0.61686E-03 421 0.317E-01 0.811E-02
DAV: 3 -0.134502130304E+03 0.51977E-04 -0.11748E-04 457 0.566E-02 0.505E-02
DAV: 4 -0.134502115233E+03 0.15070E-04 -0.19111E-04 428 0.705E-02 0.129E-02
DAV: 5 -0.134502116822E+03 -0.15886E-05 -0.46274E-05 464 0.310E-02
21 F= -.13450212E+03 E0= -.13450720E+03 d E =0.123794E-02
BRION: g(F)= 0.402E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.63
eig: 25.717 25.717 16.578 16.578 15.168 11.170 4.697 4.697 1.860 1.611
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134498106643E+03 0.40086E-02 -0.10663E+00 376 0.489E+00 0.261E-01
DAV: 2 -0.134499854112E+03 -0.17475E-02 -0.21885E-02 390 0.599E-01 0.150E-01
DAV: 3 -0.134499668663E+03 0.18545E-03 -0.39284E-04 464 0.107E-01 0.945E-02
DAV: 4 -0.134499615997E+03 0.52666E-04 -0.73126E-04 464 0.139E-01 0.258E-02
DAV: 5 -0.134499620267E+03 -0.42707E-05 -0.17451E-04 464 0.608E-02 0.226E-02
DAV: 6 -0.134499617173E+03 0.30940E-05 -0.52030E-05 464 0.313E-02
22 F= -.13449962E+03 E0= -.13450468E+03 d E =0.249965E-02
BRION: g(F)= 0.708E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.91
eig: 26.119 23.111 23.111 14.419 14.419 12.951 3.945 3.945 3.923 1.960
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499307373E+03 0.31289E-03 -0.12580E-02 376 0.532E-01 0.308E-02
DAV: 2 -0.134499332005E+03 -0.24632E-04 -0.28565E-04 464 0.681E-02 0.170E-02
DAV: 3 -0.134499330901E+03 0.11035E-05 -0.42297E-06 328 0.121E-02
23 F= -.13449933E+03 E0= -.13450439E+03 d E =0.286272E-03
BRION: g(F)= 0.663E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 9.16
eig: 34.042 26.336 26.336 15.112 6.379 6.379 5.254 5.254 4.556 2.185
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499382935E+03 -0.50931E-04 -0.47926E-04 450 0.102E-01 0.626E-03
DAV: 2 -0.134499384825E+03 -0.18899E-05 -0.14350E-05 368 0.162E-02
24 F= -.13449938E+03 E0= -.13450444E+03 d E =-.539241E-04
BRION: g(F)= 0.690E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.61
eig: 32.705 25.605 25.605 10.132 10.132 7.320 5.359 5.359 2.164 2.164
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499561551E+03 -0.17862E-03 -0.68249E-03 376 0.386E-01 0.221E-02
DAV: 2 -0.134499571677E+03 -0.10126E-04 -0.13337E-04 464 0.470E-02 0.137E-02
DAV: 3 -0.134499570851E+03 0.82546E-06 -0.28588E-06 336 0.898E-03
25 F= -.13449957E+03 E0= -.13450463E+03 d E =-.186026E-03
BRION: g(F)= 0.756E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.29
eig: 34.520 24.699 24.699 10.698 5.113 5.113 5.605 5.605 2.191 2.191
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499223347E+03 0.34833E-03 -0.16409E-02 397 0.609E-01 0.336E-02
DAV: 2 -0.134499250771E+03 -0.27424E-04 -0.35889E-04 449 0.773E-02 0.191E-02
DAV: 3 -0.134499246231E+03 0.45402E-05 -0.59240E-06 322 0.152E-02
26 F= -.13449925E+03 E0= -.13450429E+03 d E =0.324620E-03
BRION: g(F)= 0.781E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.21
eig: 32.647 26.275 26.275 9.493 5.076 5.076 5.154 5.154 2.231 2.231
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499239233E+03 0.11538E-04 -0.63984E-04 442 0.123E-01 0.630E-03
DAV: 2 -0.134499240896E+03 -0.16629E-05 -0.20066E-05 340 0.191E-02
27 F= -.13449924E+03 E0= -.13450427E+03 d E =0.533457E-05
BRION: g(F)= 0.868E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 7.37
eig: 28.680 23.112 23.112 9.437 6.095 6.095 3.257 3.257 1.764 1.764
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499429086E+03 -0.18985E-03 -0.46518E-03 383 0.323E-01 0.180E-02
DAV: 2 -0.134499435912E+03 -0.68263E-05 -0.91056E-05 464 0.393E-02
28 F= -.13449944E+03 E0= -.13450446E+03 d E =-.195016E-03
BRION: g(F)= 0.838E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.86
eig: 30.314 17.231 17.231 9.153 7.460 7.460 2.807 2.807 1.668 1.668
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500008579E+03 -0.57949E-03 -0.53853E-02 376 0.110E+00 0.681E-02
DAV: 2 -0.134500078910E+03 -0.70331E-04 -0.10417E-03 457 0.134E-01 0.407E-02
DAV: 3 -0.134500067617E+03 0.11293E-04 -0.21063E-05 339 0.242E-02 0.228E-02
DAV: 4 -0.134500065513E+03 0.21037E-05 -0.31277E-05 464 0.254E-02
29 F= -.13450007E+03 E0= -.13450511E+03 d E =-.629601E-03
BRION: g(F)= 0.901E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.20
eig: 33.461 12.009 10.631 10.631 6.336 6.336 2.393 2.393 2.872 0.889
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500246685E+03 -0.17907E-03 -0.64905E-03 383 0.383E-01 0.222E-02
DAV: 2 -0.134500255099E+03 -0.84135E-05 -0.12429E-04 456 0.460E-02 0.128E-02
DAV: 3 -0.134500254050E+03 0.10481E-05 -0.28203E-06 321 0.887E-03
30 F= -.13450025E+03 E0= -.13450530E+03 d E =-.188537E-03
BRION: g(F)= 0.101E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.96
eig: 28.938 12.548 12.548 8.003 5.765 5.765 2.811 2.811 2.080 2.080
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500248667E+03 0.64313E-05 -0.25084E-04 435 0.752E-02 0.359E-03
DAV: 2 -0.134500249340E+03 -0.67236E-06 -0.56303E-06 299 0.103E-02
31 F= -.13450025E+03 E0= -.13450529E+03 d E =0.471088E-05
BRION: g(F)= 0.979E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.54
eig: 27.069 11.775 9.091 9.091 6.733 6.733 1.982 1.982 1.006 2.194
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499349848E+03 0.89882E-03 -0.92926E-02 376 0.145E+00 0.818E-02
DAV: 2 -0.134499499831E+03 -0.14998E-03 -0.19244E-03 390 0.179E-01 0.458E-02
DAV: 3 -0.134499484011E+03 0.15819E-04 -0.36523E-05 403 0.315E-02 0.286E-02
DAV: 4 -0.134499478565E+03 0.54467E-05 -0.53811E-05 450 0.376E-02
32 F= -.13449948E+03 E0= -.13450452E+03 d E =0.770775E-03
BRION: g(F)= 0.118E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.88
eig: 13.603 11.239 11.239 10.973 6.169 6.169 4.045 1.990 1.990 1.131
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499617428E+03 -0.13342E-03 -0.10998E-02 383 0.493E-01 0.199E-02
DAV: 2 -0.134499632296E+03 -0.14868E-04 -0.19623E-04 464 0.561E-02 0.128E-02
DAV: 3 -0.134499630548E+03 0.17482E-05 -0.32981E-06 322 0.970E-03
33 F= -.13449963E+03 E0= -.13450467E+03 d E =-.151983E-03
BRION: g(F)= 0.109E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.53
eig: 12.165 12.165 8.977 8.977 8.915 4.067 4.067 1.168 1.168 1.610
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134498972726E+03 0.65957E-03 -0.50280E-02 376 0.107E+00 0.586E-02
DAV: 2 -0.134499056768E+03 -0.84042E-04 -0.10714E-03 390 0.134E-01 0.339E-02
DAV: 3 -0.134499046979E+03 0.97890E-05 -0.18269E-05 346 0.235E-02
34 F= -.13449905E+03 E0= -.13450410E+03 d E =0.583569E-03
BRION: g(F)= 0.998E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.85
eig: 13.001 9.538 9.538 5.122 5.122 2.854 2.854 2.971 1.549 1.549
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499983229E+03 -0.92646E-03 -0.67862E-01 376 0.389E+00 0.199E-01
DAV: 2 -0.134501102304E+03 -0.11191E-02 -0.14090E-02 390 0.481E-01 0.120E-01
DAV: 3 -0.134500978911E+03 0.12339E-03 -0.26051E-04 428 0.881E-02 0.758E-02
DAV: 4 -0.134500945748E+03 0.33162E-04 -0.52388E-04 443 0.114E-01 0.239E-02
DAV: 5 -0.134500944689E+03 0.10589E-05 -0.11521E-04 464 0.504E-02 0.189E-02
DAV: 6 -0.134500942882E+03 0.18069E-05 -0.47611E-05 457 0.288E-02
35 F= -.13450094E+03 E0= -.13450599E+03 d E =-.189590E-02
BRION: g(F)= 0.100E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 3.73
eig: 11.323 7.142 7.142 6.858 6.858 5.376 1.871 1.871 1.566 1.566
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501380838E+03 -0.43615E-03 -0.62796E-02 376 0.119E+00 0.616E-02
DAV: 2 -0.134501483768E+03 -0.10293E-03 -0.12797E-03 440 0.144E-01 0.354E-02
DAV: 3 -0.134501474820E+03 0.89483E-05 -0.22001E-05 408 0.247E-02
36 F= -.13450147E+03 E0= -.13450651E+03 d E =-.531937E-03
BRION: g(F)= 0.103E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.13
eig: 12.447 12.447 12.108 5.451 4.179 4.179 2.514 2.514 1.263 1.263
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501519939E+03 -0.36171E-04 -0.22911E-03 425 0.220E-01 0.107E-02
DAV: 2 -0.134501521949E+03 -0.20103E-05 -0.27932E-05 385 0.222E-02
37 F= -.13450152E+03 E0= -.13450657E+03 d E =-.471295E-04
BRION: g(F)= 0.936E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.86
eig: 9.681 9.681 10.059 5.180 4.390 4.390 3.643 3.643 0.919 0.810
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500962513E+03 0.55743E-03 -0.40107E-02 376 0.952E-01 0.507E-02
DAV: 2 -0.134501025383E+03 -0.62871E-04 -0.79856E-04 450 0.115E-01 0.289E-02
DAV: 3 -0.134501018401E+03 0.69820E-05 -0.13817E-05 353 0.204E-02
38 F= -.13450102E+03 E0= -.13450606E+03 d E =0.503548E-03
BRION: g(F)= 0.928E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.66
eig: 10.414 10.414 5.356 5.773 5.773 4.176 3.446 3.446 0.929 1.020
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501064005E+03 -0.38622E-04 -0.44040E-03 428 0.309E-01 0.130E-02
DAV: 2 -0.134501070901E+03 -0.68963E-05 -0.89446E-05 464 0.381E-02
39 F= -.13450107E+03 E0= -.13450610E+03 d E =-.525002E-04
BRION: g(F)= 0.100E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.03
eig: 13.350 13.350 6.368 5.696 5.009 5.009 2.604 2.604 1.677 1.677
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501351708E+03 -0.28770E-03 -0.14500E-02 376 0.571E-01 0.319E-02
DAV: 2 -0.134501370591E+03 -0.18882E-04 -0.27796E-04 434 0.687E-02 0.192E-02
DAV: 3 -0.134501367112E+03 0.34786E-05 -0.52956E-06 315 0.134E-02
40 F= -.13450137E+03 E0= -.13450641E+03 d E =-.296210E-03
BRION: g(F)= 0.998E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.39
eig: 12.018 12.827 12.827 6.827 4.548 4.495 4.495 2.035 2.035 1.201
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501695728E+03 -0.32514E-03 -0.26149E-02 390 0.764E-01 0.407E-02
DAV: 2 -0.134501728284E+03 -0.32556E-04 -0.47055E-04 418 0.887E-02 0.240E-02
DAV: 3 -0.134501724721E+03 0.35627E-05 -0.12584E-05 368 0.172E-02
41 F= -.13450172E+03 E0= -.13450678E+03 d E =-.357609E-03
BRION: g(F)= 0.107E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.41
eig: 14.367 14.367 7.838 6.777 4.781 4.781 4.266 2.106 2.106 0.776
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501843726E+03 -0.11544E-03 -0.32068E-03 427 0.268E-01 0.140E-02
DAV: 2 -0.134501848360E+03 -0.46335E-05 -0.59724E-05 472 0.311E-02
42 F= -.13450185E+03 E0= -.13450690E+03 d E =-.123638E-03
BRION: g(F)= 0.995E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.14
eig: 12.117 12.117 9.405 6.272 5.019 5.019 2.415 2.415 1.553 1.553
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502088427E+03 -0.24470E-03 -0.71064E-02 376 0.126E+00 0.587E-02
DAV: 2 -0.134502187380E+03 -0.98953E-04 -0.12977E-03 434 0.144E-01 0.353E-02
DAV: 3 -0.134502174250E+03 0.13130E-04 -0.25112E-05 393 0.260E-02 0.218E-02
DAV: 4 -0.134502170702E+03 0.35486E-05 -0.45510E-05 456 0.335E-02
43 F= -.13450217E+03 E0= -.13450724E+03 d E =-.322342E-03
BRION: g(F)= 0.804E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.73
eig: 10.467 10.467 10.186 6.373 2.799 2.799 2.871 2.871 1.978 1.978
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503042392E+03 -0.86814E-03 -0.36431E-01 376 0.286E+00 0.157E-01
DAV: 2 -0.134503636397E+03 -0.59400E-03 -0.76311E-03 376 0.356E-01 0.903E-02
DAV: 3 -0.134503573907E+03 0.62490E-04 -0.14464E-04 450 0.643E-02 0.569E-02
DAV: 4 -0.134503556981E+03 0.16926E-04 -0.26130E-04 464 0.822E-02 0.164E-02
DAV: 5 -0.134503557719E+03 -0.73739E-06 -0.58968E-05 443 0.354E-02
44 F= -.13450356E+03 E0= -.13450863E+03 d E =-.138702E-02
BRION: g(F)= 0.806E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.82
eig: 11.506 10.793 10.793 6.546 3.753 3.753 2.409 1.826 1.622 1.622
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504394813E+03 -0.83783E-03 -0.22703E-01 376 0.226E+00 0.127E-01
DAV: 2 -0.134504772723E+03 -0.37791E-03 -0.48769E-03 376 0.285E-01 0.730E-02
DAV: 3 -0.134504733504E+03 0.39218E-04 -0.89331E-05 464 0.517E-02 0.459E-02
DAV: 4 -0.134504725046E+03 0.84580E-05 -0.17711E-04 464 0.671E-02 0.140E-02
DAV: 5 -0.134504725409E+03 -0.36296E-06 -0.37985E-05 457 0.286E-02
45 F= -.13450473E+03 E0= -.13450981E+03 d E =-.116769E-02
BRION: g(F)= 0.775E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.42
eig: 16.483 11.853 11.853 6.361 3.934 3.934 2.372 2.372 1.467 1.467
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134505104420E+03 -0.37937E-03 -0.35675E-02 376 0.897E-01 0.504E-02
DAV: 2 -0.134505169261E+03 -0.64840E-04 -0.80001E-04 404 0.115E-01 0.284E-02
DAV: 3 -0.134505163416E+03 0.58450E-05 -0.12258E-05 352 0.215E-02
46 F= -.13450516E+03 E0= -.13451024E+03 d E =-.438006E-03
BRION: g(F)= 0.875E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.29
eig: 29.834 10.858 10.858 5.630 5.550 5.550 1.897 1.897 1.258 1.258
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504930983E+03 0.23828E-03 -0.25906E-02 376 0.757E-01 0.348E-02
DAV: 2 -0.134504975137E+03 -0.44155E-04 -0.54553E-04 457 0.933E-02 0.229E-02
DAV: 3 -0.134504969921E+03 0.52164E-05 -0.95707E-06 336 0.190E-02
47 F= -.13450497E+03 E0= -.13451007E+03 d E =0.193495E-03
BRION: g(F)= 0.705E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.79
eig: 41.602 9.589 9.589 5.832 4.837 4.837 1.762 1.762 1.605 1.605
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502269158E+03 0.27060E-02 -0.64167E-01 376 0.381E+00 0.207E-01
DAV: 2 -0.134503301027E+03 -0.10319E-02 -0.13199E-02 420 0.470E-01 0.117E-01
DAV: 3 -0.134503203886E+03 0.97141E-04 -0.24881E-04 450 0.813E-02 0.737E-02
DAV: 4 -0.134503173599E+03 0.30287E-04 -0.37023E-04 442 0.994E-02 0.179E-02
DAV: 5 -0.134503177070E+03 -0.34710E-05 -0.91547E-05 464 0.434E-02
48 F= -.13450318E+03 E0= -.13450825E+03 d E =0.179285E-02
BRION: g(F)= 0.899E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.64
eig: 38.793 8.926 8.926 6.647 3.889 3.889 2.077 2.077 2.514 2.514
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500519243E+03 0.26544E-02 -0.61263E-01 376 0.369E+00 0.195E-01
DAV: 2 -0.134501503688E+03 -0.98445E-03 -0.12449E-02 376 0.452E-01 0.115E-01
DAV: 3 -0.134501399011E+03 0.10468E-03 -0.23525E-04 464 0.832E-02 0.721E-02
DAV: 4 -0.134501376547E+03 0.22463E-04 -0.45077E-04 464 0.106E-01 0.219E-02
DAV: 5 -0.134501376730E+03 -0.18236E-06 -0.97225E-05 457 0.464E-02
49 F= -.13450138E+03 E0= -.13450644E+03 d E =0.180034E-02
BRION: g(F)= 0.870E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.59
eig: 33.437 12.046 12.046 5.214 5.214 3.401 1.713 1.713 2.489 2.489
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501044226E+03 0.33232E-03 -0.17752E-02 376 0.632E-01 0.361E-02
DAV: 2 -0.134501080151E+03 -0.35925E-04 -0.42017E-04 464 0.820E-02 0.199E-02
DAV: 3 -0.134501077593E+03 0.25575E-05 -0.67039E-06 336 0.165E-02
50 F= -.13450108E+03 E0= -.13450617E+03 d E =0.299136E-03
BRION: g(F)= 0.812E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.75
eig: 46.857 8.861 8.861 3.681 3.681 2.113 1.921 2.588 2.225 2.225
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501606393E+03 -0.52624E-03 -0.62222E-02 376 0.118E+00 0.651E-02
DAV: 2 -0.134501718967E+03 -0.11257E-03 -0.13890E-03 457 0.152E-01 0.385E-02
DAV: 3 -0.134501707636E+03 0.11331E-04 -0.21777E-05 368 0.280E-02 0.243E-02
DAV: 4 -0.134501708082E+03 -0.44639E-06 -0.62764E-05 443 0.385E-02
51 F= -.13450171E+03 E0= -.13450680E+03 d E =-.630489E-03
BRION: g(F)= 0.773E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.99
eig: 41.380 12.366 12.366 3.062 3.062 3.191 3.191 0.852 2.025 2.025
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502243456E+03 -0.53582E-03 -0.61563E-02 376 0.117E+00 0.655E-02
DAV: 2 -0.134502340493E+03 -0.97037E-04 -0.12701E-03 448 0.145E-01 0.379E-02
DAV: 3 -0.134502330859E+03 0.96340E-05 -0.26279E-05 425 0.275E-02
52 F= -.13450233E+03 E0= -.13450740E+03 d E =-.622777E-03
BRION: g(F)= 0.909E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.81
eig: 33.827 14.304 9.778 9.778 2.695 2.695 2.220 2.220 1.302 2.398
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502294037E+03 0.46457E-04 -0.96908E-03 427 0.439E-01 0.183E-02
DAV: 2 -0.134502307313E+03 -0.13276E-04 -0.17960E-04 480 0.535E-02 0.126E-02
DAV: 3 -0.134502305548E+03 0.17642E-05 -0.57474E-06 304 0.126E-02
53 F= -.13450231E+03 E0= -.13450739E+03 d E =0.253112E-04
BRION: g(F)= 0.775E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.82
eig: 35.961 14.426 8.425 8.425 3.135 3.525 3.525 2.698 2.442 1.238
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501484737E+03 0.82258E-03 -0.89330E-02 376 0.141E+00 0.770E-02
DAV: 2 -0.134501633752E+03 -0.14902E-03 -0.19355E-03 391 0.179E-01 0.440E-02
DAV: 3 -0.134501620804E+03 0.12948E-04 -0.42261E-05 428 0.319E-02 0.277E-02
DAV: 4 -0.134501616033E+03 0.47709E-05 -0.47834E-05 450 0.365E-02
54 F= -.13450162E+03 E0= -.13450669E+03 d E =0.689515E-03
BRION: g(F)= 0.845E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.27
eig: 29.815 15.467 7.083 7.083 3.003 2.159 2.159 2.678 2.678 3.038
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501323521E+03 0.29728E-03 -0.11466E-02 376 0.506E-01 0.315E-02
DAV: 2 -0.134501341154E+03 -0.17633E-04 -0.26234E-04 456 0.667E-02 0.178E-02
DAV: 3 -0.134501339101E+03 0.20523E-05 -0.61648E-06 322 0.138E-02
55 F= -.13450134E+03 E0= -.13450643E+03 d E =0.276932E-03
BRION: g(F)= 0.583E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.26
eig: 34.222 12.675 12.675 8.185 8.185 2.679 2.889 2.889 1.652 1.652
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501922838E+03 -0.58168E-03 -0.65780E-02 376 0.121E+00 0.677E-02
DAV: 2 -0.134502027220E+03 -0.10438E-03 -0.13509E-03 397 0.150E-01 0.401E-02
DAV: 3 -0.134502013564E+03 0.13656E-04 -0.22481E-05 332 0.283E-02 0.248E-02
DAV: 4 -0.134502010157E+03 0.34073E-05 -0.60982E-05 428 0.382E-02
56 F= -.13450201E+03 E0= -.13450712E+03 d E =-.671055E-03
BRION: g(F)= 0.515E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.01
eig: 25.080 16.827 13.628 7.345 7.345 4.751 2.639 2.686 2.686 2.008
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502332769E+03 -0.31920E-03 -0.33666E-02 376 0.860E-01 0.442E-02
DAV: 2 -0.134502382589E+03 -0.49820E-04 -0.66485E-04 433 0.105E-01 0.255E-02
DAV: 3 -0.134502377466E+03 0.51224E-05 -0.14475E-05 324 0.198E-02
57 F= -.13450238E+03 E0= -.13450747E+03 d E =-.367309E-03
BRION: g(F)= 0.610E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.62
eig: 37.405 9.461 9.461 11.712 10.257 4.765 3.010 3.010 2.866 2.866
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501486787E+03 0.89580E-03 -0.10791E-01 376 0.156E+00 0.820E-02
DAV: 2 -0.134501694754E+03 -0.20797E-03 -0.25413E-03 376 0.202E-01 0.463E-02
DAV: 3 -0.134501677095E+03 0.17658E-04 -0.41085E-05 420 0.343E-02 0.301E-02
DAV: 4 -0.134501672109E+03 0.49862E-05 -0.85006E-05 420 0.469E-02
58 F= -.13450167E+03 E0= -.13450676E+03 d E =0.705357E-03
BRION: g(F)= 0.712E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.82
eig: 28.207 12.814 8.757 7.880 7.880 3.269 3.269 4.989 2.884 2.884
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502465941E+03 -0.78885E-03 -0.15951E-01 376 0.190E+00 0.103E-01
DAV: 2 -0.134502716683E+03 -0.25074E-03 -0.32125E-03 376 0.231E-01 0.607E-02
DAV: 3 -0.134502685938E+03 0.30746E-04 -0.56148E-05 420 0.400E-02 0.375E-02
DAV: 4 -0.134502675063E+03 0.10875E-04 -0.92589E-05 443 0.478E-02 0.821E-03
DAV: 5 -0.134502675902E+03 -0.83950E-06 -0.20883E-05 372 0.211E-02
59 F= -.13450268E+03 E0= -.13450779E+03 d E =-.100379E-02
BRION: g(F)= 0.489E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.78
eig: 26.296 11.888 8.585 6.896 6.896 6.638 3.511 3.511 3.786 3.786
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502033910E+03 0.64115E-03 -0.63155E-02 376 0.119E+00 0.619E-02
DAV: 2 -0.134502138493E+03 -0.10458E-03 -0.13215E-03 420 0.147E-01 0.356E-02
DAV: 3 -0.134502128254E+03 0.10239E-04 -0.23853E-05 387 0.253E-02 0.225E-02
DAV: 4 -0.134502125160E+03 0.30939E-05 -0.38303E-05 428 0.318E-02
60 F= -.13450213E+03 E0= -.13450723E+03 d E =0.550742E-03
BRION: g(F)= 0.669E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.76
eig: 25.250 21.454 13.105 8.103 8.103 4.767 4.767 2.865 3.738 3.738
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502176095E+03 -0.47841E-04 -0.14685E-02 376 0.565E-01 0.275E-02
DAV: 2 -0.134502196724E+03 -0.20629E-04 -0.29287E-04 456 0.682E-02 0.156E-02
DAV: 3 -0.134502194841E+03 0.18834E-05 -0.57950E-06 336 0.123E-02
61 F= -.13450219E+03 E0= -.13450731E+03 d E =-.696805E-04
BRION: g(F)= 0.633E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 7.29
eig: 28.362 23.386 15.479 8.378 6.902 6.902 3.541 3.541 3.264 3.264
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503157023E+03 -0.96030E-03 -0.26713E-01 376 0.244E+00 0.136E-01
DAV: 2 -0.134503561223E+03 -0.40420E-03 -0.52868E-03 390 0.296E-01 0.802E-02
DAV: 3 -0.134503503848E+03 0.57375E-04 -0.99983E-05 428 0.555E-02 0.497E-02
DAV: 4 -0.134503486966E+03 0.16882E-04 -0.20316E-04 464 0.704E-02 0.138E-02
DAV: 5 -0.134503487552E+03 -0.58671E-06 -0.42890E-05 457 0.306E-02
62 F= -.13450349E+03 E0= -.13450861E+03 d E =-.129271E-02
BRION: g(F)= 0.438E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.92
eig: 24.641 21.779 14.495 8.592 8.592 8.709 3.422 3.422 2.455 2.046
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503890726E+03 -0.40376E-03 -0.77248E-02 376 0.129E+00 0.653E-02
DAV: 2 -0.134503976438E+03 -0.85712E-04 -0.12555E-03 418 0.144E-01 0.408E-02
DAV: 3 -0.134503964498E+03 0.11940E-04 -0.28359E-05 432 0.264E-02 0.240E-02
DAV: 4 -0.134503964101E+03 0.39733E-06 -0.36791E-05 456 0.278E-02
63 F= -.13450396E+03 E0= -.13450910E+03 d E =-.476548E-03
BRION: g(F)= 0.485E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 7.17
eig: 32.500 19.449 16.965 8.238 6.758 6.758 5.554 2.981 2.981 1.409
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504647481E+03 -0.68298E-03 -0.15359E-01 376 0.182E+00 0.986E-02
DAV: 2 -0.134504819545E+03 -0.17206E-03 -0.25228E-03 383 0.206E-01 0.609E-02
DAV: 3 -0.134504790034E+03 0.29511E-04 -0.56394E-05 472 0.379E-02 0.355E-02
DAV: 4 -0.134504784543E+03 0.54913E-05 -0.76768E-05 464 0.410E-02
64 F= -.13450478E+03 E0= -.13450994E+03 d E =-.820442E-03
BRION: g(F)= 0.458E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.30
eig: 26.992 19.058 12.810 8.003 5.610 5.610 4.703 3.086 1.922 1.922
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503968217E+03 0.82182E-03 -0.10659E-01 376 0.155E+00 0.775E-02
DAV: 2 -0.134504144201E+03 -0.17598E-03 -0.21794E-03 434 0.189E-01 0.459E-02
DAV: 3 -0.134504127443E+03 0.16758E-04 -0.38558E-05 432 0.333E-02 0.294E-02
DAV: 4 -0.134504125602E+03 0.18411E-05 -0.75321E-05 443 0.434E-02
65 F= -.13450413E+03 E0= -.13450928E+03 d E =0.658941E-03
BRION: g(F)= 0.665E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.72
eig: 31.517 17.959 11.465 7.611 7.611 5.001 4.746 4.746 2.687 1.679
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503167483E+03 0.95996E-03 -0.10366E-01 376 0.152E+00 0.885E-02
DAV: 2 -0.134503334062E+03 -0.16658E-03 -0.22014E-03 440 0.192E-01 0.502E-02
DAV: 3 -0.134503318635E+03 0.15428E-04 -0.44849E-05 436 0.349E-02 0.312E-02
DAV: 4 -0.134503314983E+03 0.36516E-05 -0.68455E-05 450 0.429E-02
66 F= -.13450331E+03 E0= -.13450846E+03 d E =0.810618E-03
BRION: g(F)= 0.689E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.33
eig: 30.699 22.426 11.040 5.855 5.855 3.819 2.293 2.910 2.675 2.675
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502454866E+03 0.86377E-03 -0.88255E-02 376 0.139E+00 0.819E-02
DAV: 2 -0.134502566289E+03 -0.11142E-03 -0.15841E-03 464 0.165E-01 0.482E-02
DAV: 3 -0.134502549475E+03 0.16814E-04 -0.36104E-05 425 0.309E-02 0.284E-02
DAV: 4 -0.134502544495E+03 0.49798E-05 -0.48410E-05 457 0.344E-02
67 F= -.13450254E+03 E0= -.13450767E+03 d E =0.770488E-03
BRION: g(F)= 0.630E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.41
eig: 22.822 17.917 10.358 5.865 1.665 3.653 3.653 3.103 3.103 3.132
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502304759E+03 0.24472E-03 -0.10657E-02 390 0.487E-01 0.292E-02
DAV: 2 -0.134502323839E+03 -0.19079E-04 -0.25148E-04 464 0.643E-02 0.161E-02
DAV: 3 -0.134502322817E+03 0.10212E-05 -0.53401E-06 344 0.121E-02
68 F= -.13450232E+03 E0= -.13450748E+03 d E =0.221678E-03
BRION: g(F)= 0.462E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.87
eig: 20.841 20.197 13.470 6.787 3.636 2.047 3.377 3.377 3.276 3.276
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502333636E+03 -0.97975E-05 -0.94607E-02 376 0.143E+00 0.614E-02
DAV: 2 -0.134502486189E+03 -0.15255E-03 -0.19208E-03 441 0.171E-01 0.370E-02
DAV: 3 -0.134502470156E+03 0.16033E-04 -0.31504E-05 472 0.293E-02 0.236E-02
DAV: 4 -0.134502470863E+03 -0.70746E-06 -0.73014E-05 435 0.429E-02
69 F= -.13450247E+03 E0= -.13450762E+03 d E =-.148046E-03
BRION: g(F)= 0.379E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.80
eig: 20.934 12.758 8.688 4.424 3.221 3.400 3.400 3.861 3.031 3.031
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503178671E+03 -0.70852E-03 -0.10773E-01 376 0.154E+00 0.862E-02
DAV: 2 -0.134503291317E+03 -0.11265E-03 -0.17346E-03 390 0.173E-01 0.534E-02
DAV: 3 -0.134503271113E+03 0.20205E-04 -0.45877E-05 435 0.337E-02 0.299E-02
DAV: 4 -0.134503268104E+03 0.30082E-05 -0.48235E-05 443 0.330E-02
70 F= -.13450327E+03 E0= -.13450842E+03 d E =-.797241E-03
BRION: g(F)= 0.368E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.04
eig: 26.263 19.693 13.961 5.773 2.831 1.695 3.257 3.257 3.471 3.471
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503311638E+03 -0.40525E-04 -0.20598E-03 456 0.214E-01 0.122E-02
DAV: 2 -0.134503314959E+03 -0.33214E-05 -0.42406E-05 472 0.265E-02
71 F= -.13450331E+03 E0= -.13450846E+03 d E =-.468550E-04
BRION: g(F)= 0.413E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.91
eig: 37.377 19.277 11.740 8.814 6.302 5.193 3.424 3.424 0.698 0.204
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503628352E+03 -0.31671E-03 -0.15551E-02 376 0.580E-01 0.368E-02
DAV: 2 -0.134503643737E+03 -0.15385E-04 -0.25271E-04 472 0.655E-02 0.223E-02
DAV: 3 -0.134503639281E+03 0.44563E-05 -0.52366E-06 315 0.135E-02
72 F= -.13450364E+03 E0= -.13450879E+03 d E =-.324322E-03
BRION: g(F)= 0.435E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.99
eig: 35.866 18.630 16.875 6.986 6.986 5.813 3.236 3.236 1.196 0.063
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503306028E+03 0.33771E-03 -0.16909E-02 376 0.611E-01 0.337E-02
DAV: 2 -0.134503335192E+03 -0.29164E-04 -0.37433E-04 418 0.788E-02 0.198E-02
DAV: 3 -0.134503331664E+03 0.35275E-05 -0.59782E-06 315 0.143E-02
73 F= -.13450333E+03 E0= -.13450849E+03 d E =0.307617E-03
BRION: g(F)= 0.449E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.08
eig: 37.480 16.219 6.760 7.274 6.158 3.403 3.403 1.109 1.109 2.169
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502292453E+03 0.10427E-02 -0.14237E-01 376 0.177E+00 0.103E-01
DAV: 2 -0.134502433800E+03 -0.14135E-03 -0.22052E-03 450 0.194E-01 0.627E-02
DAV: 3 -0.134502401444E+03 0.32356E-04 -0.49655E-05 442 0.373E-02 0.335E-02
DAV: 4 -0.134502394926E+03 0.65179E-05 -0.57726E-05 464 0.346E-02
74 F= -.13450239E+03 E0= -.13450753E+03 d E =0.936738E-03
BRION: g(F)= 0.507E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.25
eig: 28.936 13.674 6.076 6.076 6.953 3.549 2.710 2.710 1.103 0.643
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501330452E+03 0.10710E-02 -0.12912E-01 376 0.167E+00 0.996E-02
DAV: 2 -0.134501470338E+03 -0.13989E-03 -0.21148E-03 398 0.189E-01 0.601E-02
DAV: 3 -0.134501439660E+03 0.30678E-04 -0.46379E-05 472 0.369E-02 0.329E-02
DAV: 4 -0.134501433802E+03 0.58585E-05 -0.64254E-05 464 0.372E-02
75 F= -.13450143E+03 E0= -.13450656E+03 d E =0.961124E-03
BRION: g(F)= 0.553E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.33
eig: 31.946 14.243 4.388 4.864 4.864 5.001 2.088 1.494 1.494 2.332
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501957310E+03 -0.51765E-03 -0.63020E-02 376 0.118E+00 0.647E-02
DAV: 2 -0.134502024372E+03 -0.67062E-04 -0.10047E-03 450 0.132E-01 0.406E-02
DAV: 3 -0.134502012037E+03 0.12335E-04 -0.23868E-05 400 0.264E-02 0.224E-02
DAV: 4 -0.134502011693E+03 0.34388E-06 -0.30313E-05 418 0.245E-02
76 F= -.13450201E+03 E0= -.13450717E+03 d E =-.577891E-03
BRION: g(F)= 0.443E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.02
eig: 27.360 13.442 6.611 6.611 5.105 2.171 3.216 3.216 2.094 2.094
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502072722E+03 -0.60685E-04 -0.19751E-01 376 0.199E+00 0.799E-02
DAV: 2 -0.134502321023E+03 -0.24830E-03 -0.32752E-03 441 0.228E-01 0.499E-02
DAV: 3 -0.134502294313E+03 0.26710E-04 -0.66911E-05 464 0.364E-02 0.312E-02
DAV: 4 -0.134502291220E+03 0.30926E-05 -0.78884E-05 434 0.430E-02
77 F= -.13450229E+03 E0= -.13450742E+03 d E =-.279527E-03
BRION: g(F)= 0.479E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.72
eig: 27.219 11.184 7.933 5.280 5.280 1.825 1.012 2.611 1.589 1.589
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502581159E+03 -0.28685E-03 -0.24421E-02 376 0.723E-01 0.382E-02
DAV: 2 -0.134502611334E+03 -0.30174E-04 -0.43171E-04 426 0.849E-02 0.249E-02
DAV: 3 -0.134502607206E+03 0.41277E-05 -0.11037E-05 361 0.167E-02
78 F= -.13450261E+03 E0= -.13450773E+03 d E =-.315986E-03
BRION: g(F)= 0.564E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.62
eig: 19.632 13.143 11.399 6.195 6.195 1.445 0.964 2.607 1.496 1.496
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502730201E+03 -0.11887E-03 -0.13922E-02 427 0.542E-01 0.320E-02
DAV: 2 -0.134502753797E+03 -0.23596E-04 -0.30728E-04 464 0.684E-02 0.184E-02
DAV: 3 -0.134502751251E+03 0.25454E-05 -0.39699E-06 328 0.120E-02
79 F= -.13450275E+03 E0= -.13450789E+03 d E =-.144045E-03
BRION: g(F)= 0.539E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.95
eig: 22.816 9.172 6.359 6.359 3.638 1.828 2.625 1.756 1.756 0.971
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502256704E+03 0.49709E-03 -0.16456E-01 376 0.189E+00 0.800E-02
DAV: 2 -0.134502465592E+03 -0.20889E-03 -0.27862E-03 420 0.214E-01 0.507E-02
DAV: 3 -0.134502439202E+03 0.26390E-04 -0.53573E-05 472 0.345E-02 0.310E-02
DAV: 4 -0.134502436050E+03 0.31522E-05 -0.73329E-05 457 0.393E-02
80 F= -.13450244E+03 E0= -.13450754E+03 d E =0.315201E-03
BRION: g(F)= 0.606E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.32
eig: 26.237 7.439 7.439 6.269 6.269 2.752 1.796 1.792 1.792 1.028
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503077842E+03 -0.63864E-03 -0.17907E-01 376 0.199E+00 0.104E-01
DAV: 2 -0.134503350461E+03 -0.27262E-03 -0.35656E-03 425 0.243E-01 0.616E-02
DAV: 3 -0.134503320871E+03 0.29590E-04 -0.69528E-05 450 0.433E-02 0.386E-02
DAV: 4 -0.134503313944E+03 0.69269E-05 -0.11290E-04 428 0.534E-02 0.105E-02
DAV: 5 -0.134503314197E+03 -0.25275E-06 -0.24447E-05 392 0.233E-02
81 F= -.13450331E+03 E0= -.13450841E+03 d E =-.878147E-03
BRION: g(F)= 0.591E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.39
eig: 27.680 9.061 9.061 4.772 4.772 1.855 1.855 1.559 1.559 0.940
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501759015E+03 0.15549E-02 -0.24074E-01 376 0.232E+00 0.131E-01
DAV: 2 -0.134502115369E+03 -0.35635E-03 -0.47448E-03 383 0.283E-01 0.776E-02
DAV: 3 -0.134502068646E+03 0.46723E-04 -0.89967E-05 435 0.507E-02 0.475E-02
DAV: 4 -0.134502054404E+03 0.14242E-04 -0.15271E-04 464 0.613E-02 0.115E-02
DAV: 5 -0.134502055651E+03 -0.12462E-05 -0.32310E-05 464 0.265E-02
82 F= -.13450206E+03 E0= -.13450713E+03 d E =0.125855E-02
BRION: g(F)= 0.655E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.38
eig: 24.884 9.028 9.028 6.132 6.132 2.977 1.022 1.314 1.314 1.424
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502164479E+03 -0.11007E-03 -0.14734E-02 376 0.543E-01 0.243E-02
DAV: 2 -0.134502183313E+03 -0.18834E-04 -0.24812E-04 457 0.624E-02 0.150E-02
DAV: 3 -0.134502181942E+03 0.13710E-05 -0.52012E-06 336 0.114E-02
83 F= -.13450218E+03 E0= -.13450724E+03 d E =-.126291E-03
BRION: g(F)= 0.624E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.15
eig: 21.109 8.862 8.862 6.277 6.277 3.104 1.007 0.575 1.642 1.159
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502338998E+03 -0.15569E-03 -0.61772E-03 443 0.371E-01 0.216E-02
DAV: 2 -0.134502347821E+03 -0.88236E-05 -0.11936E-04 472 0.442E-02 0.122E-02
DAV: 3 -0.134502346922E+03 0.89994E-06 -0.29214E-06 336 0.895E-03
84 F= -.13450235E+03 E0= -.13450743E+03 d E =-.164980E-03
BRION: g(F)= 0.608E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.16
eig: 10.080 10.080 5.560 5.560 4.152 2.391 1.673 1.673 1.711 1.711
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502747588E+03 -0.39977E-03 -0.35643E-02 383 0.898E-01 0.493E-02
DAV: 2 -0.134502804441E+03 -0.56853E-04 -0.73290E-04 472 0.110E-01 0.278E-02
DAV: 3 -0.134502798828E+03 0.56128E-05 -0.12831E-05 338 0.194E-02
85 F= -.13450280E+03 E0= -.13450788E+03 d E =-.451906E-03
BRION: g(F)= 0.595E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.42
eig: 10.752 9.512 9.512 5.733 5.733 2.887 1.803 1.803 1.022 0.725
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501925514E+03 0.87893E-03 -0.11192E-01 376 0.155E+00 0.819E-02
DAV: 2 -0.134502076929E+03 -0.15141E-03 -0.20989E-03 448 0.186E-01 0.525E-02
DAV: 3 -0.134502055345E+03 0.21583E-04 -0.50157E-05 443 0.371E-02 0.320E-02
DAV: 4 -0.134502051424E+03 0.39213E-05 -0.63397E-05 450 0.365E-02
86 F= -.13450205E+03 E0= -.13450716E+03 d E =0.747404E-03
BRION: g(F)= 0.777E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.45
eig: 12.947 8.183 8.183 5.513 5.513 3.105 1.855 1.855 0.917 0.508
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503713820E+03 -0.16585E-02 -0.10554E+00 376 0.483E+00 0.277E-01
DAV: 2 -0.134505031442E+03 -0.13176E-02 -0.18692E-02 376 0.566E-01 0.166E-01
DAV: 3 -0.134504806967E+03 0.22448E-03 -0.38252E-04 443 0.103E-01 0.971E-02
DAV: 4 -0.134504751249E+03 0.55718E-04 -0.54830E-04 464 0.112E-01 0.192E-02
DAV: 5 -0.134504755206E+03 -0.39578E-05 -0.10559E-04 464 0.476E-02 0.149E-02
DAV: 6 -0.134504755804E+03 -0.59711E-06 -0.22710E-05 464 0.206E-02
87 F= -.13450476E+03 E0= -.13450989E+03 d E =-.270438E-02
BRION: g(F)= 0.478E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 3.53
eig: 11.402 11.402 9.389 5.336 5.336 1.852 1.663 1.663 0.621 0.785
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134505796714E+03 -0.10415E-02 -0.15635E+00 376 0.591E+00 0.330E-01
DAV: 2 -0.134507953245E+03 -0.21565E-02 -0.29509E-02 376 0.707E-01 0.197E-01
DAV: 3 -0.134507663593E+03 0.28965E-03 -0.61375E-04 472 0.130E-01 0.120E-01
DAV: 4 -0.134507584632E+03 0.78962E-04 -0.96399E-04 464 0.154E-01 0.291E-02
DAV: 5 -0.134507590634E+03 -0.60026E-05 -0.19970E-04 464 0.658E-02 0.230E-02
DAV: 6 -0.134507591855E+03 -0.12210E-05 -0.65222E-05 464 0.348E-02
88 F= -.13450759E+03 E0= -.13451273E+03 d E =-.283605E-02
BRION: g(F)= 0.440E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.10
eig: 14.816 14.816 10.147 4.888 4.888 1.891 2.246 2.246 0.331 1.326
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134508640509E+03 -0.10499E-02 -0.53734E-01 376 0.345E+00 0.198E-01
DAV: 2 -0.134509338254E+03 -0.69775E-03 -0.97128E-03 376 0.408E-01 0.118E-01
DAV: 3 -0.134509229063E+03 0.10919E-03 -0.19611E-04 496 0.748E-02 0.694E-02
DAV: 4 -0.134509207393E+03 0.21669E-04 -0.30313E-04 464 0.846E-02 0.145E-02
DAV: 5 -0.134509213168E+03 -0.57750E-05 -0.60635E-05 464 0.359E-02
89 F= -.13450921E+03 E0= -.13451438E+03 d E =-.162131E-02
BRION: g(F)= 0.338E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 4.92
eig: 19.716 19.716 10.918 5.639 5.639 2.115 2.106 2.106 1.416 1.416
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134510133455E+03 -0.92606E-03 -0.39810E-01 376 0.297E+00 0.171E-01
DAV: 2 -0.134510691875E+03 -0.55842E-03 -0.75179E-03 376 0.356E-01 0.101E-01
DAV: 3 -0.134510612520E+03 0.79354E-04 -0.14387E-04 496 0.661E-02 0.603E-02
DAV: 4 -0.134510598100E+03 0.14420E-04 -0.25743E-04 464 0.790E-02 0.150E-02
DAV: 5 -0.134510601410E+03 -0.33095E-05 -0.51610E-05 464 0.336E-02
90 F= -.13451060E+03 E0= -.13451580E+03 d E =-.138824E-02
BRION: g(F)= 0.295E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.77
eig: 26.696 26.696 9.421 5.361 5.361 2.032 2.407 2.407 1.623 1.623
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134511330256E+03 -0.73216E-03 -0.26852E-01 376 0.246E+00 0.139E-01
DAV: 2 -0.134511749530E+03 -0.41927E-03 -0.54503E-03 376 0.302E-01 0.811E-02
DAV: 3 -0.134511700091E+03 0.49439E-04 -0.10060E-04 496 0.560E-02 0.501E-02
DAV: 4 -0.134511692369E+03 0.77218E-05 -0.20657E-04 464 0.717E-02 0.148E-02
DAV: 5 -0.134511693952E+03 -0.15833E-05 -0.42426E-05 464 0.305E-02
91 F= -.13451169E+03 E0= -.13451691E+03 d E =-.109254E-02
BRION: g(F)= 0.280E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.35
eig: 24.569 24.569 9.269 4.255 4.255 2.183 2.841 2.841 0.106 1.252
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134511676149E+03 0.16220E-04 -0.99386E-03 376 0.447E-01 0.273E-02
DAV: 2 -0.134511699066E+03 -0.22917E-04 -0.26768E-04 464 0.617E-02 0.141E-02
DAV: 3 -0.134511699772E+03 -0.70675E-06 -0.42839E-06 336 0.112E-02
92 F= -.13451170E+03 E0= -.13451691E+03 d E =-.582004E-05
BRION: g(F)= 0.277E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.31
eig: 24.923 24.923 8.604 4.205 3.600 2.795 2.795 1.881 1.881 0.594
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134512511759E+03 -0.81269E-03 -0.46669E-01 376 0.322E+00 0.182E-01
DAV: 2 -0.134513201380E+03 -0.68962E-03 -0.91857E-03 376 0.393E-01 0.107E-01
DAV: 3 -0.134513108839E+03 0.92540E-04 -0.17667E-04 464 0.718E-02 0.657E-02
DAV: 4 -0.134513084643E+03 0.24196E-04 -0.30919E-04 464 0.876E-02 0.167E-02
DAV: 5 -0.134513086361E+03 -0.17180E-05 -0.65592E-05 449 0.377E-02
93 F= -.13451309E+03 E0= -.13451832E+03 d E =-.138659E-02
BRION: g(F)= 0.236E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.54
eig: 24.879 24.879 9.818 5.132 5.132 1.953 2.912 2.427 0.642 0.642
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513304359E+03 -0.21972E-03 -0.15000E-02 376 0.581E-01 0.332E-02
DAV: 2 -0.134513327604E+03 -0.23245E-04 -0.29801E-04 464 0.707E-02 0.191E-02
DAV: 3 -0.134513326172E+03 0.14320E-05 -0.54253E-06 336 0.134E-02
94 F= -.13451333E+03 E0= -.13451856E+03 d E =-.239811E-03
BRION: g(F)= 0.276E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.75
eig: 25.291 25.291 10.027 6.483 6.483 1.751 1.751 2.376 2.376 1.399
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513779256E+03 -0.45165E-03 -0.64672E-02 376 0.120E+00 0.691E-02
DAV: 2 -0.134513870541E+03 -0.91285E-04 -0.12322E-03 397 0.145E-01 0.400E-02
DAV: 3 -0.134513858428E+03 0.12113E-04 -0.23564E-05 368 0.262E-02 0.239E-02
DAV: 4 -0.134513856326E+03 0.21024E-05 -0.39634E-05 410 0.315E-02
95 F= -.13451386E+03 E0= -.13451911E+03 d E =-.530154E-03
BRION: g(F)= 0.238E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.39
eig: 30.049 30.049 10.325 7.509 7.509 2.238 2.238 0.852 0.852 1.379
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134512273102E+03 0.15853E-02 -0.38547E-01 376 0.295E+00 0.161E-01
DAV: 2 -0.134512849654E+03 -0.57655E-03 -0.75241E-03 406 0.355E-01 0.937E-02
DAV: 3 -0.134512780332E+03 0.69322E-04 -0.14568E-04 450 0.631E-02 0.580E-02
DAV: 4 -0.134512757127E+03 0.23205E-04 -0.23050E-04 428 0.768E-02 0.133E-02
DAV: 5 -0.134512759303E+03 -0.21757E-05 -0.54606E-05 464 0.337E-02
96 F= -.13451276E+03 E0= -.13451796E+03 d E =0.109702E-02
BRION: g(F)= 0.377E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 6.54
eig: 28.610 28.610 9.444 7.497 7.553 7.553 2.007 2.007 1.283 1.283
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513752261E+03 -0.99513E-03 -0.68037E-01 376 0.385E+00 0.221E-01
DAV: 2 -0.134514677652E+03 -0.92539E-03 -0.12753E-02 376 0.463E-01 0.133E-01
DAV: 3 -0.134514530496E+03 0.14716E-03 -0.25322E-04 436 0.854E-02 0.793E-02
DAV: 4 -0.134514493076E+03 0.37420E-04 -0.41471E-04 457 0.988E-02 0.185E-02
DAV: 5 -0.134514494012E+03 -0.93604E-06 -0.82883E-05 464 0.426E-02
97 F= -.13451449E+03 E0= -.13451970E+03 d E =-.173471E-02
BRION: g(F)= 0.323E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 5.83
eig: 23.596 23.596 8.899 8.899 4.512 5.119 5.119 1.838 1.838 1.332
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134515135694E+03 -0.64262E-03 -0.18261E-01 376 0.201E+00 0.118E-01
DAV: 2 -0.134515382197E+03 -0.24650E-03 -0.33980E-03 376 0.241E-01 0.696E-02
DAV: 3 -0.134515346361E+03 0.35836E-04 -0.65826E-05 472 0.447E-02 0.409E-02
DAV: 4 -0.134515339411E+03 0.69502E-05 -0.10967E-04 464 0.510E-02 0.991E-03
DAV: 5 -0.134515340056E+03 -0.64556E-06 -0.19521E-05 354 0.214E-02
98 F= -.13451534E+03 E0= -.13452054E+03 d E =-.846044E-03
BRION: g(F)= 0.302E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 7.64
eig: 31.545 31.545 15.319 15.319 5.041 5.041 3.360 0.746 0.546 0.546
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134516026570E+03 -0.68716E-03 -0.26493E-01 376 0.239E+00 0.135E-01
DAV: 2 -0.134516394418E+03 -0.36785E-03 -0.49770E-03 376 0.287E-01 0.809E-02
DAV: 3 -0.134516340039E+03 0.54379E-04 -0.97582E-05 472 0.538E-02 0.483E-02
DAV: 4 -0.134516329554E+03 0.10486E-04 -0.17363E-04 464 0.639E-02 0.127E-02
DAV: 5 -0.134516330203E+03 -0.64891E-06 -0.34684E-05 443 0.277E-02
99 F= -.13451633E+03 E0= -.13452153E+03 d E =-.990146E-03
BRION: g(F)= 0.369E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.19
eig: 34.567 34.567 14.938 14.938 3.678 4.871 4.871 3.648 0.783 0.533
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134516673156E+03 -0.34360E-03 -0.39179E-02 376 0.927E-01 0.549E-02
DAV: 2 -0.134516731757E+03 -0.58601E-04 -0.76867E-04 411 0.114E-01 0.320E-02
DAV: 3 -0.134516724450E+03 0.73070E-05 -0.12337E-05 368 0.214E-02
100 F= -.13451672E+03 E0= -.13452190E+03 d E =-.394247E-03
BRION: g(F)= 0.447E-03 g(S)= 0.000E+00 retain N= 15 mean eig= 8.24
eig: 28.815 28.815 19.538 11.236 11.236 6.980 6.980 1.100 2.937 0.466