Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 SnC H O
POSCAR found : 4 types and 27 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.633168744984E+03 0.63317E+03 -0.20856E+04 144 0.697E+02
DAV: 2 0.967215711326E+02 -0.53645E+03 -0.50203E+03 192 0.172E+02
DAV: 3 -0.135778651420E+03 -0.23250E+03 -0.23046E+03 152 0.113E+02
DAV: 4 -0.157483336349E+03 -0.21705E+02 -0.21587E+02 136 0.470E+01
DAV: 5 -0.158121560162E+03 -0.63822E+00 -0.63773E+00 168 0.943E+00 0.226E+01
DAV: 6 -0.141988179135E+03 0.16133E+02 -0.51922E+01 184 0.422E+01 0.105E+01
DAV: 7 -0.140568234862E+03 0.14199E+01 -0.95680E+00 144 0.107E+01 0.653E+00
DAV: 8 -0.140060361637E+03 0.50787E+00 -0.30958E+00 152 0.540E+00 0.343E+00
DAV: 9 -0.139766079096E+03 0.29428E+00 -0.72606E-01 152 0.353E+00 0.787E-01
DAV: 10 -0.139734352371E+03 0.31727E-01 -0.13135E-01 176 0.205E+00 0.495E-01
DAV: 11 -0.139724750484E+03 0.96019E-02 -0.20758E-02 152 0.656E-01 0.251E-01
DAV: 12 -0.139716735243E+03 0.80152E-02 -0.77228E-03 152 0.384E-01 0.154E-01
DAV: 13 -0.139715679855E+03 0.10554E-02 -0.90678E-03 144 0.366E-01 0.108E-01
DAV: 14 -0.139722437402E+03 -0.67575E-02 -0.45704E-03 152 0.231E-01 0.701E-02
DAV: 15 -0.139729244758E+03 -0.68074E-02 -0.13422E-03 136 0.132E-01 0.405E-02
DAV: 16 -0.139735892527E+03 -0.66478E-02 -0.66987E-04 144 0.867E-02 0.264E-02
DAV: 17 -0.139740977249E+03 -0.50847E-02 -0.57277E-04 136 0.849E-02 0.182E-02
DAV: 18 -0.139742757118E+03 -0.17799E-02 -0.14483E-04 144 0.462E-02 0.104E-02
DAV: 19 -0.139743763518E+03 -0.10064E-02 -0.84066E-05 128 0.330E-02 0.728E-03
DAV: 20 -0.139744355920E+03 -0.59240E-03 -0.40943E-05 120 0.195E-02 0.426E-03
DAV: 21 -0.139744564396E+03 -0.20848E-03 -0.98240E-06 104 0.130E-02 0.256E-03
DAV: 22 -0.139744718877E+03 -0.15448E-03 -0.67411E-06 104 0.967E-03 0.171E-03
DAV: 23 -0.139744754580E+03 -0.35703E-04 -0.12607E-06 96 0.525E-03 0.834E-04
DAV: 24 -0.139744792631E+03 -0.38051E-04 -0.20014E-06 104 0.445E-03 0.951E-04
DAV: 25 -0.139744797997E+03 -0.53660E-05 -0.33560E-07 96 0.326E-03
1 F= -.13974480E+03 E0= -.13974866E+03 d E =-.139745E+03
BRION: g(F)= 0.761E+01 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.124410321746E+03 0.15334E+02 -0.17975E+03 112 0.199E+02 0.900E+00
DAV: 2 -0.137005172183E+03 -0.12595E+02 -0.13283E+02 136 0.409E+01 0.939E+00
DAV: 3 -0.136003555516E+03 0.10016E+01 -0.39647E+00 160 0.109E+01 0.667E+00
DAV: 4 -0.135212424122E+03 0.79113E+00 -0.40235E+00 144 0.111E+01 0.217E+00
DAV: 5 -0.135207395862E+03 0.50283E-02 -0.46251E-01 136 0.278E+00 0.145E+00
DAV: 6 -0.135191441065E+03 0.15955E-01 -0.98901E-02 152 0.147E+00 0.762E-01
DAV: 7 -0.135193759485E+03 -0.23184E-02 -0.16629E-01 144 0.135E+00 0.753E-01
DAV: 8 -0.135187249149E+03 0.65103E-02 -0.73824E-02 144 0.661E-01 0.218E-01
DAV: 9 -0.135189782133E+03 -0.25330E-02 -0.32914E-03 160 0.245E-01 0.194E-01
DAV: 10 -0.135192478497E+03 -0.26964E-02 -0.40273E-03 152 0.281E-01 0.123E-01
DAV: 11 -0.135193937180E+03 -0.14587E-02 -0.61273E-04 152 0.116E-01 0.626E-02
DAV: 12 -0.135196226076E+03 -0.22889E-02 -0.11695E-03 152 0.128E-01 0.521E-02
DAV: 13 -0.135197201036E+03 -0.97496E-03 -0.18193E-04 152 0.557E-02 0.374E-02
DAV: 14 -0.135197923893E+03 -0.72286E-03 -0.22277E-04 136 0.504E-02 0.143E-02
DAV: 15 -0.135198313488E+03 -0.38960E-03 -0.65706E-05 136 0.289E-02 0.128E-02
DAV: 16 -0.135198466078E+03 -0.15259E-03 -0.13220E-05 104 0.136E-02 0.844E-03
DAV: 17 -0.135198576638E+03 -0.11056E-03 -0.15279E-05 112 0.145E-02 0.533E-03
DAV: 18 -0.135198614841E+03 -0.38203E-04 -0.32239E-06 88 0.954E-03 0.411E-03
DAV: 19 -0.135198641079E+03 -0.26238E-04 -0.24392E-06 104 0.644E-03 0.152E-03
DAV: 20 -0.135198658293E+03 -0.17214E-04 -0.15263E-06 88 0.523E-03 0.143E-03
DAV: 21 -0.135198664347E+03 -0.60545E-05 -0.49090E-07 96 0.375E-03
2 F= -.13519866E+03 E0= -.13520700E+03 d E =0.454613E+01
BRION: g(F)= 0.237E+03 g(S)= 0.000E+00 retain N= 1 mean eig= 0.11
eig: 0.105
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.141035259201E+03 -0.58366E+01 -0.44390E+02 128 0.781E+01 0.978E+00
DAV: 2 -0.142554306129E+03 -0.15190E+01 -0.41635E+01 144 0.180E+01 0.618E+00
DAV: 3 -0.141912645275E+03 0.64166E+00 -0.23754E+00 128 0.680E+00 0.343E+00
DAV: 4 -0.141849618059E+03 0.63027E-01 -0.25895E+00 152 0.514E+00 0.198E+00
DAV: 5 -0.141798552638E+03 0.51065E-01 -0.24038E-01 152 0.190E+00 0.107E+00
DAV: 6 -0.141780250348E+03 0.18302E-01 -0.13508E-01 152 0.129E+00 0.352E-01
DAV: 7 -0.141781641280E+03 -0.13909E-02 -0.38222E-02 168 0.518E-01 0.393E-01
DAV: 8 -0.141780838177E+03 0.80310E-03 -0.22878E-02 144 0.325E-01 0.170E-01
DAV: 9 -0.141781378473E+03 -0.54030E-03 -0.91924E-04 136 0.137E-01 0.397E-02
DAV: 10 -0.141781769616E+03 -0.39114E-03 -0.21607E-04 152 0.584E-02 0.533E-02
DAV: 11 -0.141782203995E+03 -0.43438E-03 -0.89299E-05 136 0.366E-02 0.124E-02
DAV: 12 -0.141782868389E+03 -0.66439E-03 -0.11187E-04 128 0.388E-02 0.382E-02
DAV: 13 -0.141783217289E+03 -0.34890E-03 -0.50119E-05 112 0.293E-02 0.663E-03
DAV: 14 -0.141783476745E+03 -0.25946E-03 -0.30315E-05 120 0.176E-02 0.154E-02
DAV: 15 -0.141783563783E+03 -0.87037E-04 -0.51789E-06 112 0.104E-02 0.107E-02
DAV: 16 -0.141783641769E+03 -0.77986E-04 -0.11440E-05 88 0.119E-02 0.985E-03
DAV: 17 -0.141783698897E+03 -0.57128E-04 -0.38366E-06 96 0.786E-03 0.139E-03
DAV: 18 -0.141783724135E+03 -0.25238E-04 -0.10799E-06 96 0.371E-03 0.811E-04
DAV: 19 -0.141783737639E+03 -0.13504E-04 -0.94960E-07 96 0.306E-03 0.884E-04
DAV: 20 -0.141783741350E+03 -0.37107E-05 -0.17205E-07 96 0.187E-03
3 F= -.14178374E+03 E0= -.14179154E+03 d E =-.658508E+01
BRION: g(F)= 0.290E+01 g(S)= 0.000E+00 retain N= 2 mean eig=31.27
eig: 0.087 62.459
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.141745127879E+03 0.38610E-01 -0.12288E+02 120 0.469E+01 0.318E+00
DAV: 2 -0.142088031485E+03 -0.34290E+00 -0.53998E+00 136 0.972E+00 0.177E+00
DAV: 3 -0.142089520225E+03 -0.14887E-02 -0.71419E-01 144 0.293E+00 0.142E+00
DAV: 4 -0.142072532165E+03 0.16988E-01 -0.24119E-01 152 0.148E+00 0.941E-01
DAV: 5 -0.142064983153E+03 0.75490E-02 -0.33995E-02 144 0.811E-01 0.491E-01
DAV: 6 -0.142065660994E+03 -0.67784E-03 -0.32727E-02 152 0.692E-01 0.328E-01
DAV: 7 -0.142066474256E+03 -0.81326E-03 -0.30666E-02 144 0.406E-01 0.327E-01
DAV: 8 -0.142065508008E+03 0.96625E-03 -0.29570E-03 152 0.254E-01 0.830E-02
DAV: 9 -0.142066141080E+03 -0.63307E-03 -0.92547E-04 160 0.107E-01 0.145E-01
DAV: 10 -0.142066156229E+03 -0.15149E-04 -0.14328E-03 160 0.107E-01 0.517E-02
DAV: 11 -0.142066368688E+03 -0.21246E-03 -0.12244E-04 144 0.588E-02 0.113E-02
DAV: 12 -0.142066650468E+03 -0.28178E-03 -0.49218E-05 136 0.318E-02 0.105E-02
DAV: 13 -0.142066966904E+03 -0.31644E-03 -0.41644E-05 136 0.262E-02 0.122E-02
DAV: 14 -0.142067094623E+03 -0.12772E-03 -0.90591E-06 112 0.150E-02 0.362E-03
DAV: 15 -0.142067202240E+03 -0.10762E-03 -0.81100E-06 104 0.109E-02 0.207E-03
DAV: 16 -0.142067258335E+03 -0.56094E-04 -0.25400E-06 104 0.656E-03 0.170E-03
DAV: 17 -0.142067283291E+03 -0.24956E-04 -0.11416E-06 96 0.426E-03 0.177E-03
DAV: 18 -0.142067299966E+03 -0.16676E-04 -0.11262E-06 96 0.346E-03 0.572E-04
DAV: 19 -0.142067306466E+03 -0.64990E-05 -0.25358E-07 96 0.206E-03
4 F= -.14206731E+03 E0= -.14207511E+03 d E =-.283565E+00
BRION: g(F)= 0.335E+01 g(S)= 0.000E+00 retain N= 3 mean eig=33.99
eig: 101.579 0.094 0.307
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142416720256E+03 -0.34942E+00 -0.53133E+01 120 0.300E+01 0.195E+00
DAV: 2 -0.142586433383E+03 -0.16971E+00 -0.26075E+00 144 0.618E+00 0.118E+00
DAV: 3 -0.142575772007E+03 0.10661E-01 -0.12543E-01 152 0.162E+00 0.745E-01
DAV: 4 -0.142570804421E+03 0.49676E-02 -0.34892E-02 144 0.855E-01 0.403E-01
DAV: 5 -0.142570182149E+03 0.62227E-03 -0.15455E-02 168 0.556E-01 0.246E-01
DAV: 6 -0.142569277830E+03 0.90432E-03 -0.24056E-03 160 0.243E-01 0.201E-01
DAV: 7 -0.142569307419E+03 -0.29589E-04 -0.24384E-03 184 0.268E-01 0.244E-01
DAV: 8 -0.142569278645E+03 0.28774E-04 -0.15056E-03 168 0.203E-01 0.241E-01
DAV: 9 -0.142569015223E+03 0.26342E-03 -0.16106E-03 184 0.219E-01 0.894E-02
DAV: 10 -0.142569287697E+03 -0.27247E-03 -0.31625E-04 144 0.932E-02 0.330E-02
DAV: 11 -0.142569360124E+03 -0.72428E-04 -0.11561E-04 144 0.429E-02 0.174E-02
DAV: 12 -0.142569553415E+03 -0.19329E-03 -0.51423E-05 136 0.301E-02 0.109E-02
DAV: 13 -0.142569644406E+03 -0.90991E-04 -0.10590E-05 112 0.162E-02 0.800E-03
DAV: 14 -0.142569789038E+03 -0.14463E-03 -0.24146E-05 128 0.195E-02 0.711E-03
DAV: 15 -0.142569854858E+03 -0.65820E-04 -0.58996E-06 112 0.103E-02 0.349E-03
DAV: 16 -0.142569892168E+03 -0.37310E-04 -0.31921E-06 104 0.597E-03 0.220E-03
DAV: 17 -0.142569917143E+03 -0.24975E-04 -0.15452E-06 96 0.472E-03 0.951E-04
DAV: 18 -0.142569933076E+03 -0.15932E-04 -0.15550E-06 112 0.362E-03 0.561E-04
DAV: 19 -0.142569939769E+03 -0.66936E-05 -0.39381E-07 88 0.262E-03
5 F= -.14256994E+03 E0= -.14257819E+03 d E =-.502633E+00
BRION: g(F)= 0.984E+00 g(S)= 0.000E+00 retain N= 4 mean eig=29.15
eig: 103.242 12.995 0.098 0.271
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142715406277E+03 -0.14547E+00 -0.17398E+01 112 0.172E+01 0.100E+00
DAV: 2 -0.142754466903E+03 -0.39061E-01 -0.52850E-01 136 0.298E+00 0.579E-01
DAV: 3 -0.142753373835E+03 0.10931E-02 -0.38301E-02 152 0.826E-01 0.362E-01
DAV: 4 -0.142751375901E+03 0.19979E-02 -0.68462E-03 168 0.480E-01 0.248E-01
DAV: 5 -0.142749965147E+03 0.14108E-02 -0.43177E-03 160 0.407E-01 0.127E-01
DAV: 6 -0.142749532426E+03 0.43272E-03 -0.19534E-03 136 0.191E-01 0.559E-02
DAV: 7 -0.142749343343E+03 0.18908E-03 -0.60599E-04 136 0.995E-02 0.425E-02
DAV: 8 -0.142749304993E+03 0.38350E-04 -0.14277E-04 160 0.697E-02 0.236E-02
DAV: 9 -0.142749361103E+03 -0.56110E-04 -0.12013E-04 144 0.608E-02 0.133E-02
DAV: 10 -0.142749465384E+03 -0.10428E-03 -0.32189E-05 144 0.277E-02 0.101E-02
DAV: 11 -0.142749607907E+03 -0.14252E-03 -0.13307E-05 112 0.158E-02 0.654E-03
DAV: 12 -0.142749760298E+03 -0.15239E-03 -0.14439E-05 112 0.137E-02 0.331E-03
DAV: 13 -0.142749853248E+03 -0.92950E-04 -0.58449E-06 112 0.103E-02 0.180E-03
DAV: 14 -0.142749902244E+03 -0.48996E-04 -0.27059E-06 104 0.623E-03 0.193E-03
DAV: 15 -0.142749939577E+03 -0.37334E-04 -0.17948E-06 104 0.462E-03 0.109E-03
DAV: 16 -0.142749958891E+03 -0.19314E-04 -0.89668E-07 96 0.402E-03 0.468E-04
DAV: 17 -0.142749967758E+03 -0.88674E-05 -0.52129E-07 96 0.303E-03
6 F= -.14274997E+03 E0= -.14275391E+03 d E =-.180028E+00
BRION: g(F)= 0.830E+00 g(S)= 0.000E+00 retain N= 5 mean eig=25.77
eig: 104.582 23.738 0.098 0.226 0.226
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142885901223E+03 -0.13594E+00 -0.24137E+01 120 0.195E+01 0.103E+00
DAV: 2 -0.142943546183E+03 -0.57645E-01 -0.70438E-01 136 0.334E+00 0.644E-01
DAV: 3 -0.142940564557E+03 0.29816E-02 -0.29059E-02 152 0.728E-01 0.408E-01
DAV: 4 -0.142939634031E+03 0.93053E-03 -0.57392E-03 144 0.363E-01 0.196E-01
DAV: 5 -0.142940180808E+03 -0.54678E-03 -0.34046E-03 144 0.272E-01 0.749E-02
DAV: 6 -0.142940322367E+03 -0.14156E-03 -0.16332E-03 136 0.167E-01 0.458E-02
DAV: 7 -0.142940348760E+03 -0.26393E-04 -0.14029E-04 136 0.535E-02 0.300E-02
DAV: 8 -0.142940446786E+03 -0.98026E-04 -0.99008E-05 136 0.380E-02 0.923E-03
DAV: 9 -0.142940509247E+03 -0.62461E-04 -0.13269E-05 120 0.201E-02 0.572E-03
DAV: 10 -0.142940587061E+03 -0.77814E-04 -0.82428E-06 104 0.123E-02 0.507E-03
DAV: 11 -0.142940702549E+03 -0.11549E-03 -0.10616E-05 112 0.113E-02 0.249E-03
DAV: 12 -0.142940760781E+03 -0.58232E-04 -0.61889E-06 104 0.887E-03 0.236E-03
DAV: 13 -0.142940801939E+03 -0.41159E-04 -0.33427E-06 104 0.612E-03 0.114E-03
DAV: 14 -0.142940821910E+03 -0.19971E-04 -0.15024E-06 96 0.447E-03 0.106E-03
DAV: 15 -0.142940830240E+03 -0.83301E-05 -0.62740E-07 96 0.337E-03
7 F= -.14294083E+03 E0= -.14294472E+03 d E =-.190862E+00
BRION: g(F)= 0.390E+00 g(S)= 0.000E+00 retain N= 6 mean eig=23.48
eig: 109.033 24.728 6.417 0.100 0.305 0.305
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143061652929E+03 -0.12083E+00 -0.27149E+01 112 0.210E+01 0.110E+00
DAV: 2 -0.143125176619E+03 -0.63524E-01 -0.72394E-01 136 0.338E+00 0.590E-01
DAV: 3 -0.143124744596E+03 0.43202E-03 -0.34411E-02 152 0.791E-01 0.389E-01
DAV: 4 -0.143124670072E+03 0.74524E-04 -0.46503E-03 152 0.351E-01 0.186E-01
DAV: 5 -0.143125146785E+03 -0.47671E-03 -0.19861E-03 144 0.211E-01 0.546E-02
DAV: 6 -0.143125225363E+03 -0.78577E-04 -0.59281E-04 168 0.113E-01 0.346E-02
DAV: 7 -0.143125264191E+03 -0.38829E-04 -0.79104E-05 128 0.373E-02 0.217E-02
DAV: 8 -0.143125345815E+03 -0.81624E-04 -0.37575E-05 136 0.267E-02 0.747E-03
DAV: 9 -0.143125454079E+03 -0.10826E-03 -0.18002E-05 120 0.203E-02 0.668E-03
DAV: 10 -0.143125565025E+03 -0.11095E-03 -0.12757E-05 112 0.154E-02 0.464E-03
DAV: 11 -0.143125667027E+03 -0.10200E-03 -0.10551E-05 112 0.122E-02 0.269E-03
DAV: 12 -0.143125730483E+03 -0.63455E-04 -0.57181E-06 112 0.852E-03 0.180E-03
DAV: 13 -0.143125761712E+03 -0.31230E-04 -0.21011E-06 96 0.591E-03 0.110E-03
DAV: 14 -0.143125780117E+03 -0.18405E-04 -0.16610E-06 104 0.449E-03 0.865E-04
DAV: 15 -0.143125792639E+03 -0.12521E-04 -0.68604E-07 96 0.339E-03 0.560E-04
DAV: 16 -0.143125799182E+03 -0.65430E-05 -0.43102E-07 96 0.241E-03
8 F= -.14312580E+03 E0= -.14312967E+03 d E =-.184969E+00
BRION: g(F)= 0.136E+00 g(S)= 0.000E+00 retain N= 7 mean eig=25.05
eig: 109.625 50.343 13.771 1.165 0.065 0.065 0.313
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143203960076E+03 -0.78167E-01 -0.16828E+01 112 0.170E+01 0.844E-01
DAV: 2 -0.143240425096E+03 -0.36465E-01 -0.41302E-01 136 0.269E+00 0.449E-01
DAV: 3 -0.143240344293E+03 0.80804E-04 -0.18603E-02 152 0.590E-01 0.293E-01
DAV: 4 -0.143240809458E+03 -0.46517E-03 -0.20337E-03 144 0.240E-01 0.124E-01
DAV: 5 -0.143241339199E+03 -0.52974E-03 -0.10194E-03 144 0.134E-01 0.322E-02
DAV: 6 -0.143241373899E+03 -0.34700E-04 -0.12067E-04 144 0.546E-02 0.212E-02
DAV: 7 -0.143241409574E+03 -0.35675E-04 -0.26191E-05 128 0.234E-02 0.986E-03
DAV: 8 -0.143241441873E+03 -0.32300E-04 -0.83790E-06 104 0.140E-02 0.374E-03
DAV: 9 -0.143241474870E+03 -0.32997E-04 -0.37900E-06 104 0.806E-03 0.290E-03
DAV: 10 -0.143241514542E+03 -0.39672E-04 -0.34512E-06 112 0.773E-03 0.182E-03
DAV: 11 -0.143241548728E+03 -0.34186E-04 -0.33195E-06 104 0.605E-03 0.160E-03
DAV: 12 -0.143241568386E+03 -0.19659E-04 -0.17844E-06 104 0.498E-03 0.864E-04
DAV: 13 -0.143241578509E+03 -0.10123E-04 -0.71019E-07 96 0.316E-03 0.527E-04
DAV: 14 -0.143241583804E+03 -0.52948E-05 -0.46294E-07 96 0.241E-03
9 F= -.14324158E+03 E0= -.14324548E+03 d E =-.115785E+00
BRION: g(F)= 0.116E+00 g(S)= 0.000E+00 retain N= 8 mean eig=32.84
eig: 159.273 84.947 14.707 2.905 0.026 0.224 0.224 0.410
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143017111468E+03 0.22447E+00 -0.17378E+02 112 0.551E+01 0.302E+00
DAV: 2 -0.143539307477E+03 -0.52220E+00 -0.57735E+00 136 0.910E+00 0.173E+00
DAV: 3 -0.143517228853E+03 0.22079E-01 -0.22384E-01 144 0.207E+00 0.112E+00
DAV: 4 -0.143512653119E+03 0.45757E-02 -0.47057E-02 144 0.963E-01 0.490E-01
DAV: 5 -0.143515865135E+03 -0.32120E-02 -0.13720E-02 152 0.544E-01 0.123E-01
DAV: 6 -0.143516571449E+03 -0.70631E-03 -0.15426E-03 136 0.187E-01 0.679E-02
DAV: 7 -0.143516839628E+03 -0.26818E-03 -0.29798E-04 152 0.819E-02 0.357E-02
DAV: 8 -0.143517055109E+03 -0.21548E-03 -0.11544E-04 160 0.516E-02 0.154E-02
DAV: 9 -0.143517263404E+03 -0.20829E-03 -0.34920E-05 136 0.237E-02 0.108E-02
DAV: 10 -0.143517464467E+03 -0.20106E-03 -0.30693E-05 128 0.237E-02 0.752E-03
DAV: 11 -0.143517762315E+03 -0.29785E-03 -0.41820E-05 120 0.196E-02 0.446E-03
DAV: 12 -0.143517871814E+03 -0.10950E-03 -0.11809E-05 112 0.109E-02 0.342E-03
DAV: 13 -0.143517933802E+03 -0.61988E-04 -0.42206E-06 112 0.707E-03 0.182E-03
DAV: 14 -0.143517987423E+03 -0.53622E-04 -0.37639E-06 112 0.572E-03 0.107E-03
DAV: 15 -0.143518006848E+03 -0.19425E-04 -0.10667E-06 96 0.382E-03 0.861E-04
DAV: 16 -0.143518020465E+03 -0.13617E-04 -0.11093E-06 104 0.309E-03 0.613E-04
DAV: 17 -0.143518025338E+03 -0.48726E-05 -0.27831E-07 96 0.221E-03
10 F= -.14351803E+03 E0= -.14352210E+03 d E =-.276442E+00
BRION: g(F)= 0.326E+00 g(S)= 0.000E+00 retain N= 9 mean eig=30.62
eig: 155.631 96.319 14.900 6.140 1.359 0.049 0.435 0.435 0.326
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143515613530E+03 0.24069E-02 -0.66768E+01 112 0.337E+01 0.184E+00
DAV: 2 -0.143679939670E+03 -0.16433E+00 -0.18636E+00 136 0.539E+00 0.973E-01
DAV: 3 -0.143677127454E+03 0.28122E-02 -0.78699E-02 152 0.115E+00 0.646E-01
DAV: 4 -0.143677073885E+03 0.53569E-04 -0.11971E-02 136 0.563E-01 0.290E-01
DAV: 5 -0.143678848024E+03 -0.17741E-02 -0.57354E-03 136 0.320E-01 0.857E-02
DAV: 6 -0.143679002453E+03 -0.15443E-03 -0.72497E-04 136 0.137E-01 0.485E-02
DAV: 7 -0.143679102511E+03 -0.10006E-03 -0.15143E-04 152 0.543E-02 0.243E-02
DAV: 8 -0.143679193480E+03 -0.90969E-04 -0.69714E-05 152 0.457E-02 0.147E-02
DAV: 9 -0.143679273934E+03 -0.80454E-04 -0.46589E-05 144 0.347E-02 0.143E-02
DAV: 10 -0.143679321897E+03 -0.47963E-04 -0.19845E-05 120 0.228E-02 0.131E-02
DAV: 11 -0.143679382122E+03 -0.60224E-04 -0.41977E-05 120 0.389E-02 0.150E-02
DAV: 12 -0.143679333520E+03 0.48601E-04 -0.36197E-05 120 0.397E-02 0.122E-02
DAV: 13 -0.143679406664E+03 -0.73144E-04 -0.43590E-05 120 0.230E-02 0.154E-02
DAV: 14 -0.143679456981E+03 -0.50316E-04 -0.75095E-05 152 0.507E-02 0.209E-02
DAV: 15 -0.143679474973E+03 -0.17993E-04 -0.11239E-04 168 0.632E-02 0.248E-02
DAV: 16 -0.143679483112E+03 -0.81380E-05 -0.66498E-05 144 0.474E-02
11 F= -.14367948E+03 E0= -.14368525E+03 d E =-.161458E+00
BRION: g(F)= 0.289E+00 g(S)= 0.000E+00 retain N= 10 mean eig=34.49
eig: 219.089 94.785 13.973 12.610 2.695 0.432 0.432 0.159 0.376 0.353
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143724161989E+03 -0.44687E-01 -0.57232E+00 112 0.989E+00 0.508E-01
DAV: 2 -0.143735758415E+03 -0.11596E-01 -0.13642E-01 120 0.154E+00 0.281E-01
DAV: 3 -0.143735510914E+03 0.24750E-03 -0.53711E-03 152 0.323E-01 0.179E-01
DAV: 4 -0.143735780341E+03 -0.26943E-03 -0.10149E-03 152 0.147E-01 0.643E-02
DAV: 5 -0.143735973107E+03 -0.19277E-03 -0.37897E-04 136 0.864E-02 0.233E-02
DAV: 6 -0.143735992787E+03 -0.19680E-04 -0.93937E-05 160 0.472E-02 0.188E-02
DAV: 7 -0.143735992753E+03 0.33977E-07 -0.16059E-05 104 0.210E-02
12 F= -.14373599E+03 E0= -.14374289E+03 d E =-.565096E-01
BRION: g(F)= 0.193E+00 g(S)= 0.000E+00 retain N= 11 mean eig=42.71
eig: 336.127 97.471 14.402 9.660 7.660 2.486 0.538 0.538 0.502 0.139
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143780119223E+03 -0.44126E-01 -0.82530E+00 112 0.120E+01 0.636E-01
DAV: 2 -0.143797114993E+03 -0.16996E-01 -0.20299E-01 128 0.187E+00 0.336E-01
DAV: 3 -0.143796611498E+03 0.50350E-03 -0.74546E-03 152 0.392E-01 0.222E-01
DAV: 4 -0.143796749471E+03 -0.13797E-03 -0.20248E-03 160 0.244E-01 0.804E-02
DAV: 5 -0.143796832549E+03 -0.83078E-04 -0.83198E-04 160 0.147E-01 0.421E-02
DAV: 6 -0.143796780450E+03 0.52098E-04 -0.18726E-04 160 0.699E-02 0.287E-02
DAV: 7 -0.143796735693E+03 0.44758E-04 -0.42974E-05 128 0.449E-02 0.132E-02
DAV: 8 -0.143796715510E+03 0.20183E-04 -0.58457E-05 152 0.501E-02 0.804E-03
DAV: 9 -0.143796746673E+03 -0.31163E-04 -0.45265E-05 136 0.283E-02 0.732E-03
DAV: 10 -0.143796770499E+03 -0.23825E-04 -0.40988E-06 96 0.100E-02 0.389E-03
DAV: 11 -0.143796828286E+03 -0.57788E-04 -0.10932E-05 112 0.109E-02 0.472E-03
DAV: 12 -0.143796849257E+03 -0.20971E-04 -0.22912E-06 96 0.814E-03 0.230E-03
DAV: 13 -0.143796878286E+03 -0.29029E-04 -0.47150E-06 112 0.102E-02 0.257E-03
DAV: 14 -0.143796896912E+03 -0.18626E-04 -0.14326E-06 96 0.669E-03 0.189E-03
DAV: 15 -0.143796910013E+03 -0.13101E-04 -0.16064E-06 104 0.417E-03 0.725E-04
DAV: 16 -0.143796916424E+03 -0.64110E-05 -0.26606E-07 96 0.229E-03
13 F= -.14379692E+03 E0= -.14380147E+03 d E =-.609237E-01
BRION: g(F)= 0.144E+00 g(S)= 0.000E+00 retain N= 12 mean eig=50.32
eig: 398.988144.026 25.879 15.151 15.151 2.011 0.282 0.629 0.629 0.145
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143815834239E+03 -0.18924E-01 -0.55385E+01 112 0.313E+01 0.173E+00
DAV: 2 -0.143947531728E+03 -0.13170E+00 -0.15267E+00 120 0.500E+00 0.923E-01
DAV: 3 -0.143943036620E+03 0.44951E-02 -0.57458E-02 152 0.105E+00 0.605E-01
DAV: 4 -0.143943005077E+03 0.31543E-04 -0.13785E-02 136 0.556E-01 0.215E-01
DAV: 5 -0.143944383231E+03 -0.13782E-02 -0.37643E-03 160 0.283E-01 0.659E-02
DAV: 6 -0.143944479614E+03 -0.96383E-04 -0.36467E-04 136 0.979E-02 0.411E-02
DAV: 7 -0.143944549975E+03 -0.70361E-04 -0.16097E-04 168 0.573E-02 0.193E-02
DAV: 8 -0.143944586723E+03 -0.36748E-04 -0.19730E-05 128 0.226E-02 0.113E-02
DAV: 9 -0.143944663872E+03 -0.77149E-04 -0.31744E-05 120 0.238E-02 0.722E-03
DAV: 10 -0.143944708656E+03 -0.44784E-04 -0.67546E-06 112 0.141E-02 0.419E-03
DAV: 11 -0.143944784465E+03 -0.75810E-04 -0.13460E-05 104 0.170E-02 0.355E-03
DAV: 12 -0.143944826794E+03 -0.42329E-04 -0.64478E-06 112 0.114E-02 0.287E-03
DAV: 13 -0.143944841548E+03 -0.14754E-04 -0.16364E-06 96 0.662E-03 0.151E-03
DAV: 14 -0.143944859268E+03 -0.17720E-04 -0.15711E-06 104 0.491E-03 0.146E-03
DAV: 15 -0.143944873077E+03 -0.13810E-04 -0.70529E-07 96 0.429E-03 0.789E-04
DAV: 16 -0.143944881603E+03 -0.85258E-05 -0.90316E-07 112 0.339E-03
14 F= -.14394488E+03 E0= -.14394974E+03 d E =-.147965E+00
BRION: g(F)= 0.544E-01 g(S)= 0.000E+00 retain N= 13 mean eig=48.04
eig: 399.842150.304 28.159 16.776 16.776 8.053 2.012 0.643 0.643 0.203
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.143952119382E+03 -0.72463E-02 -0.48099E+01 112 0.294E+01 0.161E+00
DAV: 2 -0.144066746458E+03 -0.11463E+00 -0.13199E+00 120 0.469E+00 0.853E-01
DAV: 3 -0.144063095172E+03 0.36513E-02 -0.48996E-02 152 0.978E-01 0.564E-01
DAV: 4 -0.144063257484E+03 -0.16231E-03 -0.11844E-02 152 0.519E-01 0.202E-01
DAV: 5 -0.144064417146E+03 -0.11597E-02 -0.35064E-03 160 0.278E-01 0.727E-02
DAV: 6 -0.144064399586E+03 0.17560E-04 -0.48557E-04 168 0.112E-01 0.666E-02
DAV: 7 -0.144064268528E+03 0.13106E-03 -0.18036E-04 184 0.715E-02 0.725E-02
DAV: 8 -0.144064227957E+03 0.40571E-04 -0.26886E-04 184 0.995E-02 0.545E-02
DAV: 9 -0.144064428087E+03 -0.20013E-03 -0.57516E-04 176 0.115E-01 0.335E-02
DAV: 10 -0.144064626434E+03 -0.19835E-03 -0.28029E-04 160 0.860E-02 0.297E-02
DAV: 11 -0.144064729206E+03 -0.10277E-03 -0.18857E-04 184 0.999E-02 0.302E-02
DAV: 12 -0.144064847210E+03 -0.11800E-03 -0.27274E-04 176 0.924E-02 0.438E-02
DAV: 13 -0.144064794492E+03 0.52718E-04 -0.42314E-04 192 0.140E-01 0.406E-02
DAV: 14 -0.144064782364E+03 0.12128E-04 -0.25794E-04 152 0.678E-02 0.312E-02
DAV: 15 -0.144064725243E+03 0.57121E-04 -0.17691E-04 168 0.877E-02 0.393E-02
DAV: 16 -0.144064481410E+03 0.24383E-03 -0.56335E-04 192 0.145E-01 0.711E-02
DAV: 17 -0.144064553280E+03 -0.71870E-04 -0.27202E-04 128 0.780E-02 0.444E-02
DAV: 18 -0.144064602116E+03 -0.48836E-04 -0.37710E-05 152 0.202E-02 0.480E-02
DAV: 19 -0.144064638873E+03 -0.36756E-04 -0.51845E-05 112 0.464E-02 0.366E-02
DAV: 20 -0.144064753009E+03 -0.11414E-03 -0.16455E-04 152 0.613E-02 0.341E-02
DAV: 21 -0.144064830424E+03 -0.77415E-04 -0.80983E-04 192 0.185E-01 0.393E-02
DAV: 22 -0.144065078960E+03 -0.24854E-03 -0.59911E-04 152 0.109E-01 0.619E-02
DAV: 23 -0.144065142748E+03 -0.63789E-04 -0.92464E-05 144 0.371E-02 0.688E-02
DAV: 24 -0.144065147404E+03 -0.46558E-05 -0.12646E-06 88 0.596E-03
15 F= -.14406515E+03 E0= -.14407029E+03 d E =-.120266E+00
BRION: g(F)= 0.483E-01 g(S)= 0.000E+00 retain N= 14 mean eig=52.38
eig: 459.898168.460 43.603 26.185 15.341 14.699 2.125 0.600 0.593 0.593
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144046081672E+03 0.19061E-01 -0.67484E+01 112 0.352E+01 0.200E+00
DAV: 2 -0.144212077948E+03 -0.16600E+00 -0.19092E+00 128 0.562E+00 0.111E+00
DAV: 3 -0.144203112634E+03 0.89653E-02 -0.67125E-02 160 0.117E+00 0.716E-01
DAV: 4 -0.144203089242E+03 0.23391E-04 -0.23436E-02 144 0.688E-01 0.261E-01
DAV: 5 -0.144203622381E+03 -0.53314E-03 -0.68999E-03 152 0.414E-01 0.185E-01
DAV: 6 -0.144202653631E+03 0.96875E-03 -0.24168E-03 144 0.196E-01 0.197E-01
DAV: 7 -0.144202322009E+03 0.33162E-03 -0.16727E-04 128 0.554E-02 0.197E-01
DAV: 8 -0.144202809817E+03 -0.48781E-03 -0.11511E-03 144 0.127E-01 0.171E-01
DAV: 9 -0.144203896729E+03 -0.10869E-02 -0.76493E-03 176 0.422E-01 0.118E-01
DAV: 10 -0.144205206304E+03 -0.13096E-02 -0.25836E-03 144 0.217E-01 0.125E-01
DAV: 11 -0.144205623180E+03 -0.41688E-03 -0.11771E-03 208 0.201E-01 0.150E-01
DAV: 12 -0.144204558565E+03 0.10646E-02 -0.48925E-03 176 0.489E-01 0.126E-01
DAV: 13 -0.144203918881E+03 0.63968E-03 -0.40474E-03 168 0.272E-01 0.175E-01
DAV: 14 -0.144203515411E+03 0.40347E-03 -0.79890E-04 136 0.118E-01 0.170E-01
DAV: 15 -0.144203043526E+03 0.47188E-03 -0.10450E-04 160 0.700E-02 0.179E-01
DAV: 16 -0.144202882783E+03 0.16074E-03 0.41671E-04 184 0.112E-01 0.194E-01
DAV: 17 -0.144203010594E+03 -0.12781E-03 0.59663E-04 160 0.109E-01 0.181E-01
DAV: 18 -0.144203124276E+03 -0.11368E-03 -0.10713E-04 136 0.333E-02 0.174E-01
DAV: 19 -0.144203483242E+03 -0.35897E-03 -0.89303E-05 168 0.135E-01 0.148E-01
DAV: 20 -0.144204076958E+03 -0.59372E-03 -0.96869E-04 168 0.130E-01 0.110E-01
DAV: 21 -0.144204965701E+03 -0.88874E-03 -0.13637E-03 160 0.212E-01 0.918E-02
DAV: 22 -0.144206019557E+03 -0.10539E-02 -0.95789E-04 160 0.184E-01 0.154E-01
DAV: 23 -0.144205661300E+03 0.35826E-03 -0.34755E-04 144 0.127E-01 0.121E-01
DAV: 24 -0.144205702753E+03 -0.41453E-04 -0.33847E-04 152 0.918E-02 0.941E-02
DAV: 25 -0.144205552460E+03 0.15029E-03 -0.15130E-04 168 0.120E-01 0.664E-02
DAV: 26 -0.144205336974E+03 0.21549E-03 0.12633E-05 168 0.201E-01 0.502E-02
DAV: 27 -0.144205395895E+03 -0.58921E-04 -0.40716E-04 136 0.797E-02 0.501E-02
DAV: 28 -0.144205444356E+03 -0.48460E-04 -0.10714E-04 152 0.589E-02 0.453E-02
DAV: 29 -0.144205535140E+03 -0.90784E-04 -0.43002E-04 176 0.129E-01 0.431E-02
DAV: 30 -0.144205671984E+03 -0.13684E-03 -0.24135E-04 160 0.916E-02 0.512E-02
DAV: 31 -0.144205735201E+03 -0.63216E-04 -0.99945E-05 152 0.512E-02 0.574E-02
DAV: 32 -0.144205750228E+03 -0.15027E-04 -0.12590E-05 120 0.145E-02 0.582E-02
DAV: 33 -0.144205747619E+03 0.26082E-05 -0.19409E-09 96 0.115E-02
16 F= -.14420575E+03 E0= -.14421079E+03 d E =-.140600E+00
BRION: g(F)= 0.108E+00 g(S)= 0.000E+00 retain N= 15 mean eig=52.45
eig: 505.555167.602 43.146 22.582 22.582 13.338 7.245 2.111 0.619 0.619
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144143618965E+03 0.62131E-01 -0.75357E+01 112 0.375E+01 0.212E+00
DAV: 2 -0.144332074538E+03 -0.18846E+00 -0.21351E+00 120 0.600E+00 0.117E+00
DAV: 3 -0.144322176979E+03 0.98976E-02 -0.75696E-02 160 0.125E+00 0.759E-01
DAV: 4 -0.144321713758E+03 0.46322E-03 -0.25285E-02 144 0.740E-01 0.294E-01
DAV: 5 -0.144321883402E+03 -0.16964E-03 -0.13128E-02 160 0.503E-01 0.173E-01
DAV: 6 -0.144321415661E+03 0.46774E-03 -0.22955E-03 160 0.234E-01 0.158E-01
DAV: 7 -0.144320831100E+03 0.58456E-03 -0.65267E-04 168 0.107E-01 0.156E-01
DAV: 8 -0.144320383055E+03 0.44804E-03 -0.36212E-04 184 0.119E-01 0.137E-01
DAV: 9 -0.144320376782E+03 0.62730E-05 -0.24283E-03 216 0.227E-01 0.179E-01
DAV: 10 -0.144320693137E+03 -0.31635E-03 -0.88559E-03 184 0.275E-01 0.129E-01
DAV: 11 -0.144320244923E+03 0.44821E-03 -0.55947E-04 136 0.146E-01 0.663E-02
DAV: 12 -0.144320246808E+03 -0.18849E-05 -0.34789E-04 160 0.700E-02 0.187E-02
DAV: 13 -0.144320384248E+03 -0.13744E-03 -0.99703E-05 136 0.371E-02 0.161E-02
DAV: 14 -0.144320464423E+03 -0.80175E-04 -0.26513E-05 120 0.251E-02 0.138E-02
DAV: 15 -0.144320527334E+03 -0.62912E-04 -0.13887E-05 112 0.125E-02 0.956E-03
DAV: 16 -0.144320613102E+03 -0.85767E-04 -0.17578E-05 120 0.126E-02 0.428E-03
DAV: 17 -0.144320648011E+03 -0.34909E-04 -0.22314E-06 112 0.610E-03 0.234E-03
DAV: 18 -0.144320681586E+03 -0.33575E-04 -0.39250E-06 104 0.607E-03 0.652E-03
DAV: 19 -0.144320697270E+03 -0.15684E-04 -0.33955E-06 112 0.673E-03 0.128E-03
DAV: 20 -0.144320705599E+03 -0.83292E-05 -0.81472E-07 96 0.301E-03
17 F= -.14432071E+03 E0= -.14433445E+03 d E =-.114958E+00
BRION: g(F)= 0.187E+00 g(S)= 0.000E+00 retain N= 15 mean eig=38.38
eig: 450.117 54.950 19.645 19.645 14.506 11.366 2.216 0.472 0.472 0.518
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144268739156E+03 0.51958E-01 -0.60390E+01 112 0.335E+01 0.192E+00
DAV: 2 -0.144419362739E+03 -0.15062E+00 -0.17694E+00 136 0.545E+00 0.106E+00
DAV: 3 -0.144409179122E+03 0.10184E-01 -0.71973E-02 152 0.123E+00 0.703E-01
DAV: 4 -0.144410782486E+03 -0.16034E-02 -0.54461E-02 136 0.867E-01 0.579E-01
DAV: 5 -0.144409013809E+03 0.17687E-02 -0.49341E-02 160 0.527E-01 0.263E-01
DAV: 6 -0.144410330961E+03 -0.13172E-02 -0.52139E-03 136 0.251E-01 0.918E-02
DAV: 7 -0.144410537701E+03 -0.20674E-03 -0.49582E-04 144 0.109E-01 0.442E-02
DAV: 8 -0.144410596845E+03 -0.59144E-04 -0.29954E-04 160 0.520E-02 0.277E-02
DAV: 9 -0.144410643899E+03 -0.47054E-04 -0.82497E-05 128 0.350E-02 0.949E-03
DAV: 10 -0.144410671846E+03 -0.27947E-04 -0.14246E-05 112 0.187E-02 0.474E-03
DAV: 11 -0.144410709878E+03 -0.38032E-04 -0.81700E-06 112 0.108E-02 0.392E-03
DAV: 12 -0.144410749522E+03 -0.39644E-04 -0.43380E-06 112 0.825E-03 0.157E-03
DAV: 13 -0.144410769363E+03 -0.19841E-04 -0.15487E-06 112 0.526E-03 0.103E-03
DAV: 14 -0.144410787948E+03 -0.18585E-04 -0.15688E-06 112 0.405E-03 0.580E-04
DAV: 15 -0.144410795135E+03 -0.71871E-05 -0.50765E-07 104 0.295E-03
18 F= -.14441080E+03 E0= -.14442450E+03 d E =-.900895E-01
BRION: g(F)= 0.165E+00 g(S)= 0.000E+00 retain N= 15 mean eig=15.39
eig: 137.639 42.998 12.486 12.486 8.717 8.717 1.878 1.878 0.757 0.757
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144292461632E+03 0.11833E+00 -0.41944E+01 112 0.277E+01 0.141E+00
DAV: 2 -0.144380277149E+03 -0.87816E-01 -0.10643E+00 144 0.436E+00 0.744E-01
DAV: 3 -0.144378313473E+03 0.19637E-02 -0.35242E-02 152 0.859E-01 0.476E-01
DAV: 4 -0.144379598114E+03 -0.12846E-02 -0.19684E-02 144 0.487E-01 0.262E-01
DAV: 5 -0.144379470533E+03 0.12758E-03 -0.85929E-03 160 0.315E-01 0.728E-02
DAV: 6 -0.144379871258E+03 -0.40073E-03 -0.10144E-03 136 0.127E-01 0.456E-02
DAV: 7 -0.144379906693E+03 -0.35435E-04 -0.80213E-05 152 0.434E-02 0.272E-02
DAV: 8 -0.144379971165E+03 -0.64472E-04 -0.64316E-05 152 0.313E-02 0.723E-03
DAV: 9 -0.144380026636E+03 -0.55471E-04 -0.83304E-06 112 0.139E-02 0.444E-03
DAV: 10 -0.144380089842E+03 -0.63206E-04 -0.51967E-06 112 0.959E-03 0.318E-03
DAV: 11 -0.144380158659E+03 -0.68817E-04 -0.53572E-06 104 0.792E-03 0.209E-03
DAV: 12 -0.144380208504E+03 -0.49846E-04 -0.40352E-06 112 0.663E-03 0.135E-03
DAV: 13 -0.144380239057E+03 -0.30552E-04 -0.21010E-06 112 0.527E-03 0.592E-04
DAV: 14 -0.144380250401E+03 -0.11344E-04 -0.62383E-07 112 0.315E-03 0.654E-04
DAV: 15 -0.144380260537E+03 -0.10136E-04 -0.48543E-07 112 0.256E-03 0.277E-04
DAV: 16 -0.144380263763E+03 -0.32264E-05 -0.15394E-07 96 0.150E-03
19 F= -.14438026E+03 E0= -.14439394E+03 d E =0.305314E-01
BRION: g(F)= 0.445E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.26
eig: 68.400 19.154 19.154 11.535 11.535 3.792 1.047 1.047 0.708 0.708
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144391242914E+03 -0.10982E-01 -0.24173E+01 112 0.212E+01 0.119E+00
DAV: 2 -0.144445264984E+03 -0.54022E-01 -0.64859E-01 144 0.335E+00 0.676E-01
DAV: 3 -0.144441803336E+03 0.34616E-02 -0.32717E-02 160 0.781E-01 0.426E-01
DAV: 4 -0.144442256683E+03 -0.45335E-03 -0.92918E-03 144 0.390E-01 0.210E-01
DAV: 5 -0.144443109586E+03 -0.85290E-03 -0.54978E-03 160 0.259E-01 0.873E-02
DAV: 6 -0.144443223880E+03 -0.11429E-03 -0.14864E-03 136 0.118E-01 0.372E-02
DAV: 7 -0.144443259776E+03 -0.35896E-04 -0.20198E-04 160 0.546E-02 0.174E-02
DAV: 8 -0.144443283298E+03 -0.23521E-04 -0.23962E-05 120 0.262E-02 0.896E-03
DAV: 9 -0.144443310574E+03 -0.27276E-04 -0.15582E-05 112 0.164E-02 0.513E-03
DAV: 10 -0.144443329302E+03 -0.18729E-04 -0.43970E-06 112 0.118E-02 0.219E-03
DAV: 11 -0.144443355442E+03 -0.26140E-04 -0.20799E-06 112 0.609E-03 0.155E-03
DAV: 12 -0.144443381308E+03 -0.25866E-04 -0.19934E-06 112 0.607E-03 0.127E-03
DAV: 13 -0.144443399873E+03 -0.18564E-04 -0.17265E-06 112 0.542E-03 0.849E-04
DAV: 14 -0.144443406341E+03 -0.64686E-05 -0.55781E-07 104 0.320E-03
20 F= -.14444341E+03 E0= -.14445688E+03 d E =-.631426E-01
BRION: g(F)= 0.248E-01 g(S)= 0.000E+00 retain N= 15 mean eig=10.62
eig: 88.099 18.388 18.388 11.008 11.008 5.570 1.334 1.334 0.942 0.942
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144456840743E+03 -0.13441E-01 -0.62343E+00 112 0.108E+01 0.624E-01
DAV: 2 -0.144470564065E+03 -0.13723E-01 -0.19636E-01 136 0.176E+00 0.376E-01
DAV: 3 -0.144468838260E+03 0.17258E-02 -0.14108E-02 152 0.483E-01 0.224E-01
DAV: 4 -0.144469118078E+03 -0.27982E-03 -0.22554E-03 136 0.204E-01 0.111E-01
DAV: 5 -0.144469521866E+03 -0.40379E-03 -0.83702E-04 152 0.130E-01 0.409E-02
DAV: 6 -0.144469554664E+03 -0.32798E-04 -0.32259E-04 152 0.579E-02 0.246E-02
DAV: 7 -0.144469566210E+03 -0.11546E-04 -0.13847E-04 136 0.314E-02 0.136E-02
DAV: 8 -0.144469571161E+03 -0.49511E-05 -0.16758E-05 104 0.132E-02
21 F= -.14446957E+03 E0= -.14448299E+03 d E =-.261648E-01
BRION: g(F)= 0.181E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 9.92
eig: 66.058 25.918 25.918 10.090 10.090 2.209 2.209 1.308 1.308 0.893
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144482393198E+03 -0.12827E-01 -0.22064E+00 112 0.640E+00 0.359E-01
DAV: 2 -0.144486644548E+03 -0.42514E-02 -0.55241E-02 128 0.984E-01 0.212E-01
DAV: 3 -0.144486371738E+03 0.27281E-03 -0.47720E-03 152 0.257E-01 0.146E-01
DAV: 4 -0.144486467086E+03 -0.95348E-04 -0.25157E-03 152 0.138E-01 0.872E-02
DAV: 5 -0.144486645185E+03 -0.17810E-03 -0.60802E-04 136 0.926E-02 0.215E-02
DAV: 6 -0.144486680404E+03 -0.35219E-04 -0.10665E-04 144 0.438E-02 0.137E-02
DAV: 7 -0.144486683831E+03 -0.34274E-05 -0.89540E-06 96 0.154E-02
22 F= -.14448668E+03 E0= -.14449990E+03 d E =-.171127E-01
BRION: g(F)= 0.151E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 8.35
eig: 44.846 25.720 25.720 13.858 3.084 3.084 2.968 1.481 1.068 1.068
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144503225406E+03 -0.16545E-01 -0.46572E+00 112 0.916E+00 0.566E-01
DAV: 2 -0.144512663372E+03 -0.94380E-02 -0.15271E-01 144 0.150E+00 0.345E-01
DAV: 3 -0.144510906908E+03 0.17565E-02 -0.10353E-02 136 0.422E-01 0.203E-01
DAV: 4 -0.144511593969E+03 -0.68706E-03 -0.68133E-03 136 0.274E-01 0.155E-01
DAV: 5 -0.144511609022E+03 -0.15053E-04 -0.51526E-03 168 0.204E-01 0.772E-02
DAV: 6 -0.144511640578E+03 -0.31556E-04 -0.53582E-04 120 0.738E-02 0.322E-02
DAV: 7 -0.144511675013E+03 -0.34435E-04 -0.11907E-04 152 0.423E-02 0.128E-02
DAV: 8 -0.144511698440E+03 -0.23426E-04 -0.23347E-05 112 0.167E-02 0.107E-02
DAV: 9 -0.144511718921E+03 -0.20481E-04 -0.88419E-06 112 0.113E-02 0.288E-03
DAV: 10 -0.144511734363E+03 -0.15443E-04 -0.22725E-06 104 0.710E-03 0.187E-03
DAV: 11 -0.144511758885E+03 -0.24522E-04 -0.26637E-06 112 0.547E-03 0.170E-03
DAV: 12 -0.144511778497E+03 -0.19612E-04 -0.11449E-06 112 0.390E-03 0.114E-03
DAV: 13 -0.144511790042E+03 -0.11545E-04 -0.70968E-07 112 0.296E-03 0.562E-04
DAV: 14 -0.144511797354E+03 -0.73117E-05 -0.32618E-07 96 0.207E-03
23 F= -.14451180E+03 E0= -.14452492E+03 d E =-.251135E-01
BRION: g(F)= 0.165E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 6.94
eig: 25.399 25.399 21.312 9.404 9.404 4.555 1.490 1.490 1.301 1.301
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144526100445E+03 -0.14310E-01 -0.14398E+01 112 0.162E+01 0.948E-01
DAV: 2 -0.144555153294E+03 -0.29053E-01 -0.39061E-01 136 0.253E+00 0.537E-01
DAV: 3 -0.144552488557E+03 0.26647E-02 -0.15937E-02 144 0.598E-01 0.340E-01
DAV: 4 -0.144553717737E+03 -0.12292E-02 -0.16648E-02 136 0.467E-01 0.245E-01
DAV: 5 -0.144553369962E+03 0.34778E-03 -0.81257E-03 152 0.284E-01 0.772E-02
DAV: 6 -0.144553688896E+03 -0.31893E-03 -0.71120E-04 128 0.993E-02 0.397E-02
DAV: 7 -0.144553712874E+03 -0.23977E-04 -0.65142E-05 152 0.440E-02 0.198E-02
DAV: 8 -0.144553755361E+03 -0.42488E-04 -0.27524E-05 128 0.287E-02 0.746E-03
DAV: 9 -0.144553789773E+03 -0.34412E-04 -0.10058E-05 120 0.147E-02 0.490E-03
DAV: 10 -0.144553822921E+03 -0.33148E-04 -0.31740E-06 112 0.786E-03 0.252E-03
DAV: 11 -0.144553856528E+03 -0.33607E-04 -0.20844E-06 112 0.678E-03 0.182E-03
DAV: 12 -0.144553896642E+03 -0.40115E-04 -0.25195E-06 112 0.612E-03 0.170E-03
DAV: 13 -0.144553915342E+03 -0.18700E-04 -0.10307E-06 112 0.429E-03 0.939E-04
DAV: 14 -0.144553934070E+03 -0.18728E-04 -0.10383E-06 104 0.333E-03 0.980E-04
DAV: 15 -0.144553940501E+03 -0.64310E-05 -0.31921E-07 112 0.237E-03
24 F= -.14455394E+03 E0= -.14456660E+03 d E =-.421431E-01
BRION: g(F)= 0.139E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 6.65
eig: 26.861 19.526 19.526 9.951 5.884 5.884 3.261 3.261 1.082 1.082
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144568249107E+03 -0.14315E-01 -0.45617E+00 112 0.899E+00 0.510E-01
DAV: 2 -0.144576276626E+03 -0.80275E-02 -0.10213E-01 128 0.132E+00 0.289E-01
DAV: 3 -0.144575843917E+03 0.43271E-03 -0.33692E-03 152 0.273E-01 0.175E-01
DAV: 4 -0.144576265909E+03 -0.42199E-03 -0.24182E-03 152 0.189E-01 0.556E-02
DAV: 5 -0.144576380709E+03 -0.11480E-03 -0.47503E-04 144 0.868E-02 0.238E-02
DAV: 6 -0.144576395029E+03 -0.14319E-04 -0.92734E-05 144 0.407E-02 0.167E-02
DAV: 7 -0.144576399285E+03 -0.42557E-05 -0.20998E-05 104 0.195E-02
25 F= -.14457640E+03 E0= -.14458868E+03 d E =-.224588E-01
BRION: g(F)= 0.131E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.59
eig: 17.768 16.405 16.405 8.767 8.225 8.225 1.330 1.330 0.031 1.083
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144570143881E+03 0.62511E-02 -0.11955E+01 112 0.143E+01 0.729E-01
DAV: 2 -0.144592544044E+03 -0.22400E-01 -0.26765E-01 128 0.212E+00 0.372E-01
DAV: 3 -0.144592428042E+03 0.11600E-03 -0.75298E-03 160 0.400E-01 0.236E-01
DAV: 4 -0.144592968856E+03 -0.54081E-03 -0.27064E-03 136 0.247E-01 0.615E-02
DAV: 5 -0.144593060560E+03 -0.91704E-04 -0.93194E-04 144 0.141E-01 0.519E-02
DAV: 6 -0.144592995732E+03 0.64828E-04 -0.22156E-04 144 0.659E-02 0.539E-02
DAV: 7 -0.144592936744E+03 0.58988E-04 -0.11344E-05 120 0.175E-02 0.544E-02
DAV: 8 -0.144592922549E+03 0.14195E-04 0.10231E-04 160 0.118E-01 0.490E-02
DAV: 9 -0.144593096334E+03 -0.17378E-03 -0.16473E-04 168 0.779E-02 0.435E-02
DAV: 10 -0.144593179570E+03 -0.83236E-04 0.10724E-05 168 0.792E-02 0.522E-02
DAV: 11 -0.144592977707E+03 0.20186E-03 0.27176E-04 176 0.214E-01 0.520E-02
DAV: 12 -0.144592822518E+03 0.15519E-03 0.31355E-04 168 0.149E-01 0.773E-02
DAV: 13 -0.144592610647E+03 0.21187E-03 -0.47504E-05 168 0.111E-01 0.888E-02
DAV: 14 -0.144592495599E+03 0.11505E-03 -0.87165E-05 136 0.377E-02 0.886E-02
DAV: 15 -0.144592509395E+03 -0.13796E-04 0.26508E-05 88 0.280E-02 0.827E-02
DAV: 16 -0.144592721823E+03 -0.21243E-03 0.60464E-04 184 0.145E-01 0.554E-02
DAV: 17 -0.144592952765E+03 -0.23094E-03 -0.15564E-04 136 0.453E-02 0.538E-02
DAV: 18 -0.144593079182E+03 -0.12642E-03 0.30135E-04 144 0.761E-02 0.420E-02
DAV: 19 -0.144593242640E+03 -0.16346E-03 -0.38514E-05 160 0.459E-02 0.407E-02
DAV: 20 -0.144593314572E+03 -0.71932E-04 0.16595E-04 168 0.667E-02 0.359E-02
DAV: 21 -0.144593396015E+03 -0.81443E-04 0.14030E-04 160 0.797E-02 0.303E-02
DAV: 22 -0.144593460046E+03 -0.64031E-04 -0.24890E-05 144 0.517E-02 0.261E-02
DAV: 23 -0.144593509154E+03 -0.49108E-04 0.59460E-05 144 0.538E-02 0.276E-02
DAV: 24 -0.144593584959E+03 -0.75805E-04 0.25219E-05 160 0.863E-02 0.491E-02
DAV: 25 -0.144593644438E+03 -0.59479E-04 -0.11932E-04 144 0.502E-02 0.751E-02
DAV: 26 -0.144593611599E+03 0.32840E-04 -0.20263E-05 128 0.179E-02 0.773E-02
DAV: 27 -0.144593546147E+03 0.65452E-04 -0.65699E-06 112 0.399E-02 0.564E-02
DAV: 28 -0.144593592353E+03 -0.46206E-04 -0.21461E-05 96 0.208E-02 0.519E-02
DAV: 29 -0.144593582497E+03 0.98563E-05 -0.17843E-05 120 0.385E-02
26 F= -.14459358E+03 E0= -.14460406E+03 d E =-.171832E-01
BRION: g(F)= 0.144E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.09
eig: 18.983 18.983 9.344 9.344 5.868 5.868 1.396 0.927 0.927 1.066
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144605490472E+03 -0.11898E-01 -0.90880E+00 112 0.128E+01 0.734E-01
DAV: 2 -0.144622474381E+03 -0.16984E-01 -0.21906E-01 136 0.194E+00 0.414E-01
DAV: 3 -0.144621236375E+03 0.12380E-02 -0.76167E-03 168 0.432E-01 0.280E-01
DAV: 4 -0.144619517722E+03 0.17187E-02 -0.28902E-03 160 0.440E-01 0.197E-01
DAV: 5 -0.144618056806E+03 0.14609E-02 -0.48025E-03 176 0.363E-01 0.159E-01
DAV: 6 -0.144617097254E+03 0.95955E-03 -0.12081E-03 168 0.202E-01 0.996E-02
DAV: 7 -0.144616382900E+03 0.71435E-03 -0.92017E-04 192 0.253E-01 0.459E-02
DAV: 8 -0.144616468702E+03 -0.85802E-04 -0.35957E-04 152 0.897E-02 0.336E-02
DAV: 9 -0.144616542609E+03 -0.73907E-04 -0.20424E-04 144 0.546E-02 0.168E-02
DAV: 10 -0.144616659749E+03 -0.11714E-03 -0.55736E-05 128 0.506E-02 0.137E-02
DAV: 11 -0.144616882743E+03 -0.22299E-03 -0.29846E-05 120 0.246E-02 0.129E-02
DAV: 12 -0.144616996648E+03 -0.11391E-03 -0.18366E-05 112 0.315E-02 0.760E-03
DAV: 13 -0.144617192572E+03 -0.19592E-03 -0.41498E-05 128 0.258E-02 0.590E-03
DAV: 14 -0.144617241677E+03 -0.49105E-04 -0.46199E-06 112 0.127E-02 0.416E-03
DAV: 15 -0.144617302164E+03 -0.60486E-04 -0.48995E-06 104 0.868E-03 0.205E-03
DAV: 16 -0.144617322866E+03 -0.20702E-04 -0.12750E-06 112 0.475E-03 0.980E-04
DAV: 17 -0.144617341910E+03 -0.19044E-04 -0.87206E-07 104 0.328E-03 0.880E-04
DAV: 18 -0.144617347394E+03 -0.54844E-05 -0.24062E-07 112 0.242E-03
27 F= -.14461735E+03 E0= -.14462137E+03 d E =-.237649E-01
BRION: g(F)= 0.257E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.09
eig: 12.768 12.768 12.912 12.912 8.329 8.329 1.733 1.733 0.164 0.164
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144614762766E+03 0.25791E-02 -0.59407E+00 112 0.104E+01 0.548E-01
DAV: 2 -0.144628300218E+03 -0.13537E-01 -0.15423E-01 152 0.168E+00 0.279E-01
DAV: 3 -0.144627880253E+03 0.41996E-03 -0.30964E-03 160 0.270E-01 0.182E-01
DAV: 4 -0.144628108736E+03 -0.22848E-03 -0.13986E-03 160 0.189E-01 0.442E-02
DAV: 5 -0.144628175060E+03 -0.66324E-04 -0.35988E-04 152 0.857E-02 0.217E-02
DAV: 6 -0.144628182950E+03 -0.78905E-05 -0.37286E-05 136 0.304E-02
28 F= -.14462818E+03 E0= -.14463251E+03 d E =-.108356E-01
BRION: g(F)= 0.132E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 4.84
eig: 12.681 11.245 11.245 10.082 10.082 5.063 5.063 2.098 0.109 0.987
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144629002028E+03 -0.82697E-03 -0.39939E+00 112 0.864E+00 0.446E-01
DAV: 2 -0.144636954454E+03 -0.79524E-02 -0.97002E-02 136 0.135E+00 0.216E-01
DAV: 3 -0.144637247737E+03 -0.29328E-03 -0.36187E-03 152 0.266E-01 0.140E-01
DAV: 4 -0.144637560003E+03 -0.31227E-03 -0.93444E-04 144 0.148E-01 0.457E-02
DAV: 5 -0.144637617941E+03 -0.57938E-04 -0.22314E-04 152 0.760E-02 0.205E-02
DAV: 6 -0.144637626482E+03 -0.85404E-05 -0.80311E-05 152 0.393E-02
29 F= -.14463763E+03 E0= -.14464171E+03 d E =-.944353E-02
BRION: g(F)= 0.133E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 4.12
eig: 9.062 9.412 9.412 8.651 8.651 5.136 5.136 1.299 0.040 0.993
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144644731882E+03 -0.71139E-02 -0.43681E+00 112 0.887E+00 0.487E-01
DAV: 2 -0.144652071251E+03 -0.73394E-02 -0.94889E-02 128 0.127E+00 0.254E-01
DAV: 3 -0.144652181923E+03 -0.11067E-03 -0.25511E-03 160 0.250E-01 0.153E-01
DAV: 4 -0.144652632975E+03 -0.45105E-03 -0.12594E-03 128 0.164E-01 0.331E-02
DAV: 5 -0.144652673501E+03 -0.40526E-04 -0.28484E-04 152 0.777E-02 0.196E-02
DAV: 6 -0.144652688673E+03 -0.15171E-04 -0.22330E-05 136 0.224E-02 0.125E-02
DAV: 7 -0.144652726742E+03 -0.38069E-04 -0.10505E-05 112 0.185E-02 0.567E-03
DAV: 8 -0.144652767014E+03 -0.40272E-04 -0.61731E-06 112 0.132E-02 0.437E-03
DAV: 9 -0.144652821880E+03 -0.54866E-04 -0.76026E-06 112 0.153E-02 0.388E-03
DAV: 10 -0.144652878892E+03 -0.57013E-04 -0.47867E-06 112 0.105E-02 0.225E-03
DAV: 11 -0.144652906317E+03 -0.27425E-04 -0.22230E-06 112 0.650E-03 0.113E-03
DAV: 12 -0.144652926968E+03 -0.20651E-04 -0.95929E-07 112 0.386E-03 0.596E-04
DAV: 13 -0.144652940775E+03 -0.13807E-04 -0.57192E-07 112 0.278E-03 0.472E-04
DAV: 14 -0.144652947316E+03 -0.65412E-05 -0.22931E-07 104 0.187E-03
30 F= -.14465295E+03 E0= -.14465706E+03 d E =-.153208E-01
BRION: g(F)= 0.998E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 4.60
eig: 13.636 13.636 8.962 8.962 6.447 5.532 5.532 0.710 0.710 0.285
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144639357202E+03 0.13584E-01 -0.18912E+01 112 0.189E+01 0.108E+00
DAV: 2 -0.144679743423E+03 -0.40386E-01 -0.47379E-01 136 0.292E+00 0.580E-01
DAV: 3 -0.144678230407E+03 0.15130E-02 -0.14463E-02 160 0.580E-01 0.359E-01
DAV: 4 -0.144679399195E+03 -0.11688E-02 -0.64108E-03 160 0.365E-01 0.961E-02
DAV: 5 -0.144679748252E+03 -0.34906E-03 -0.13039E-03 144 0.169E-01 0.378E-02
DAV: 6 -0.144679785073E+03 -0.36822E-04 -0.10708E-04 160 0.524E-02 0.244E-02
DAV: 7 -0.144679815348E+03 -0.30275E-04 -0.22510E-05 120 0.284E-02 0.111E-02
DAV: 8 -0.144679848402E+03 -0.33054E-04 -0.10979E-05 120 0.159E-02 0.482E-03
DAV: 9 -0.144679881374E+03 -0.32972E-04 -0.63993E-06 112 0.135E-02 0.275E-03
DAV: 10 -0.144679926036E+03 -0.44663E-04 -0.33244E-06 112 0.890E-03 0.184E-03
DAV: 11 -0.144679961016E+03 -0.34979E-04 -0.26816E-06 112 0.610E-03 0.123E-03
DAV: 12 -0.144679986255E+03 -0.25239E-04 -0.14516E-06 112 0.445E-03 0.602E-04
DAV: 13 -0.144679999709E+03 -0.13454E-04 -0.71783E-07 112 0.293E-03 0.362E-04
DAV: 14 -0.144680006946E+03 -0.72372E-05 -0.30197E-07 112 0.219E-03
31 F= -.14468001E+03 E0= -.14468427E+03 d E =-.270596E-01
BRION: g(F)= 0.150E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.60
eig: 22.704 22.704 8.918 8.918 5.658 5.658 2.657 1.460 0.142 1.019
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144682645226E+03 -0.26455E-02 -0.83834E+00 112 0.123E+01 0.723E-01
DAV: 2 -0.144698473659E+03 -0.15828E-01 -0.19256E-01 128 0.184E+00 0.393E-01
DAV: 3 -0.144698402656E+03 0.71003E-04 -0.49439E-03 160 0.358E-01 0.229E-01
DAV: 4 -0.144699304962E+03 -0.90231E-03 -0.33781E-03 136 0.254E-01 0.580E-02
DAV: 5 -0.144699324864E+03 -0.19903E-04 -0.77357E-04 152 0.132E-01 0.279E-02
DAV: 6 -0.144699347102E+03 -0.22237E-04 -0.91602E-05 152 0.408E-02 0.177E-02
DAV: 7 -0.144699371495E+03 -0.24393E-04 -0.18582E-05 120 0.243E-02 0.887E-03
DAV: 8 -0.144699408262E+03 -0.36767E-04 -0.86126E-06 112 0.150E-02 0.507E-03
DAV: 9 -0.144699444170E+03 -0.35908E-04 -0.60572E-06 112 0.142E-02 0.293E-03
DAV: 10 -0.144699507242E+03 -0.63072E-04 -0.60443E-06 104 0.117E-02 0.264E-03
DAV: 11 -0.144699535949E+03 -0.28707E-04 -0.26877E-06 112 0.729E-03 0.172E-03
DAV: 12 -0.144699558560E+03 -0.22611E-04 -0.13724E-06 112 0.463E-03 0.693E-04
DAV: 13 -0.144699574886E+03 -0.16326E-04 -0.73444E-07 112 0.323E-03 0.481E-04
DAV: 14 -0.144699582907E+03 -0.80205E-05 -0.28440E-07 112 0.204E-03
32 F= -.14469958E+03 E0= -.14470392E+03 d E =-.195760E-01
BRION: g(F)= 0.118E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.70
eig: 20.504 20.504 17.869 8.449 8.449 1.970 1.970 0.959 1.032 1.032
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144687852353E+03 0.11723E-01 -0.54085E+00 112 0.101E+01 0.513E-01
DAV: 2 -0.144699868704E+03 -0.12016E-01 -0.13631E-01 136 0.161E+00 0.251E-01
DAV: 3 -0.144700050893E+03 -0.18219E-03 -0.58982E-03 168 0.333E-01 0.169E-01
DAV: 4 -0.144700279964E+03 -0.22907E-03 -0.10492E-03 152 0.168E-01 0.653E-02
DAV: 5 -0.144700407182E+03 -0.12722E-03 -0.28494E-04 152 0.795E-02 0.244E-02
DAV: 6 -0.144700424410E+03 -0.17228E-04 -0.12068E-04 144 0.493E-02 0.158E-02
DAV: 7 -0.144700424586E+03 -0.17581E-06 -0.16016E-05 120 0.218E-02
33 F= -.14470042E+03 E0= -.14470454E+03 d E =-.841679E-03
BRION: g(F)= 0.104E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.88
eig: 20.924 20.924 19.054 7.138 7.138 3.605 3.605 0.623 1.010 1.010
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144704781185E+03 -0.43568E-02 -0.17944E+00 112 0.574E+00 0.329E-01
DAV: 2 -0.144707983936E+03 -0.32028E-02 -0.42211E-02 144 0.868E-01 0.174E-01
DAV: 3 -0.144707976407E+03 0.75288E-05 -0.11243E-03 152 0.165E-01 0.105E-01
DAV: 4 -0.144708203010E+03 -0.22660E-03 -0.58737E-04 144 0.106E-01 0.246E-02
DAV: 5 -0.144708231438E+03 -0.28428E-04 -0.11659E-04 144 0.517E-02 0.124E-02
DAV: 6 -0.144708239791E+03 -0.83524E-05 -0.12707E-05 96 0.175E-02
34 F= -.14470824E+03 E0= -.14471237E+03 d E =-.781521E-02
BRION: g(F)= 0.937E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 6.51
eig: 22.941 22.014 22.014 7.684 7.684 4.114 4.114 0.705 1.369 1.369
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144706392222E+03 0.18392E-02 -0.58486E-01 112 0.327E+00 0.171E-01
DAV: 2 -0.144707761047E+03 -0.13688E-02 -0.15955E-02 136 0.532E-01 0.861E-02
DAV: 3 -0.144707736395E+03 0.24652E-04 -0.60879E-04 152 0.112E-01 0.565E-02
DAV: 4 -0.144707765375E+03 -0.28980E-04 -0.10811E-04 152 0.492E-02 0.211E-02
DAV: 5 -0.144707787867E+03 -0.22492E-04 -0.35510E-05 152 0.286E-02 0.567E-03
DAV: 6 -0.144707794465E+03 -0.65980E-05 -0.43922E-06 96 0.116E-02
35 F= -.14470779E+03 E0= -.14471181E+03 d E =0.445326E-03
BRION: g(F)= 0.933E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 5.75
eig: 24.203 19.739 19.739 5.820 5.820 3.604 1.281 1.281 1.005 1.005
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144711331085E+03 -0.35432E-02 -0.47327E-01 112 0.288E+00 0.169E-01
DAV: 2 -0.144712126709E+03 -0.79562E-03 -0.10976E-02 120 0.435E-01 0.918E-02
DAV: 3 -0.144712141511E+03 -0.14802E-04 -0.30264E-04 144 0.871E-02 0.546E-02
DAV: 4 -0.144712224272E+03 -0.82761E-04 -0.19053E-04 152 0.627E-02 0.138E-02
DAV: 5 -0.144712232699E+03 -0.84268E-05 -0.38145E-05 144 0.295E-02
36 F= -.14471223E+03 E0= -.14471624E+03 d E =-.443823E-02
BRION: g(F)= 0.653E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.85
eig: 61.264 27.011 15.125 15.125 2.707 2.707 2.099 0.764 1.139 1.139
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144716621397E+03 -0.43971E-02 -0.46589E+00 112 0.927E+00 0.519E-01
DAV: 2 -0.144725224896E+03 -0.86035E-02 -0.10780E-01 136 0.138E+00 0.287E-01
DAV: 3 -0.144725024228E+03 0.20067E-03 -0.31262E-03 152 0.269E-01 0.173E-01
DAV: 4 -0.144725535195E+03 -0.51097E-03 -0.16385E-03 136 0.176E-01 0.428E-02
DAV: 5 -0.144725598006E+03 -0.62812E-04 -0.33160E-04 152 0.922E-02 0.201E-02
DAV: 6 -0.144725617853E+03 -0.19847E-04 -0.41163E-05 136 0.276E-02 0.140E-02
DAV: 7 -0.144725645541E+03 -0.27688E-04 -0.14278E-05 104 0.199E-02 0.606E-03
DAV: 8 -0.144725673170E+03 -0.27628E-04 -0.49966E-06 112 0.113E-02 0.399E-03
DAV: 9 -0.144725700215E+03 -0.27046E-04 -0.33520E-06 112 0.998E-03 0.199E-03
DAV: 10 -0.144725748970E+03 -0.48754E-04 -0.29247E-06 112 0.650E-03 0.144E-03
DAV: 11 -0.144725774974E+03 -0.26005E-04 -0.14498E-06 112 0.454E-03 0.990E-04
DAV: 12 -0.144725793106E+03 -0.18131E-04 -0.83337E-07 112 0.317E-03 0.565E-04
DAV: 13 -0.144725804534E+03 -0.11429E-04 -0.49835E-07 112 0.266E-03 0.322E-04
DAV: 14 -0.144725809076E+03 -0.45414E-05 -0.18035E-07 112 0.174E-03
37 F= -.14472581E+03 E0= -.14472975E+03 d E =-.135764E-01
BRION: g(F)= 0.619E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 7.94
eig: 41.518 23.034 18.650 18.650 4.219 4.219 3.195 0.708 1.054 1.054
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144730605045E+03 -0.48005E-02 -0.14415E+00 112 0.507E+00 0.301E-01
DAV: 2 -0.144732951476E+03 -0.23464E-02 -0.31194E-02 136 0.734E-01 0.168E-01
DAV: 3 -0.144733011311E+03 -0.59835E-04 -0.75632E-04 152 0.141E-01 0.946E-02
DAV: 4 -0.144733238811E+03 -0.22750E-03 -0.53607E-04 144 0.990E-02 0.229E-02
DAV: 5 -0.144733242250E+03 -0.34390E-05 -0.12586E-04 144 0.549E-02 0.112E-02
DAV: 6 -0.144733246398E+03 -0.41477E-05 -0.11204E-05 104 0.154E-02
38 F= -.14473325E+03 E0= -.14473716E+03 d E =-.743732E-02
BRION: g(F)= 0.479E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.29
eig: 36.758 36.758 24.327 24.327 4.583 4.583 2.636 0.526 1.086 1.086
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144730857952E+03 0.23843E-02 -0.10218E+01 112 0.136E+01 0.792E-01
DAV: 2 -0.144749585983E+03 -0.18728E-01 -0.23378E-01 136 0.200E+00 0.444E-01
DAV: 3 -0.144748955988E+03 0.62999E-03 -0.61611E-03 160 0.395E-01 0.261E-01
DAV: 4 -0.144750036121E+03 -0.10801E-02 -0.45273E-03 136 0.288E-01 0.671E-02
DAV: 5 -0.144750078306E+03 -0.42185E-04 -0.10247E-03 144 0.157E-01 0.309E-02
DAV: 6 -0.144750116518E+03 -0.38211E-04 -0.10114E-04 144 0.434E-02 0.217E-02
DAV: 7 -0.144750187727E+03 -0.71209E-04 -0.43161E-05 120 0.330E-02 0.100E-02
DAV: 8 -0.144750240801E+03 -0.53074E-04 -0.11026E-05 120 0.171E-02 0.712E-03
DAV: 9 -0.144750306287E+03 -0.65486E-04 -0.10264E-05 112 0.170E-02 0.375E-03
DAV: 10 -0.144750402173E+03 -0.95886E-04 -0.59860E-06 112 0.105E-02 0.215E-03
DAV: 11 -0.144750477599E+03 -0.75426E-04 -0.56405E-06 112 0.794E-03 0.162E-03
DAV: 12 -0.144750520056E+03 -0.42457E-04 -0.22455E-06 112 0.591E-03 0.995E-04
DAV: 13 -0.144750540551E+03 -0.20495E-04 -0.10740E-06 112 0.407E-03 0.471E-04
DAV: 14 -0.144750551205E+03 -0.10654E-04 -0.46808E-07 112 0.283E-03 0.481E-04
DAV: 15 -0.144750559254E+03 -0.80486E-05 -0.30497E-07 112 0.203E-03
39 F= -.14475056E+03 E0= -.14475444E+03 d E =-.173129E-01
BRION: g(F)= 0.651E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.18
eig: 35.427 35.427 40.018 40.018 4.571 3.573 3.573 0.477 0.804 0.804
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144751593907E+03 -0.10427E-02 -0.58691E+00 112 0.103E+01 0.576E-01
DAV: 2 -0.144762337005E+03 -0.10743E-01 -0.13160E-01 136 0.151E+00 0.331E-01
DAV: 3 -0.144762111224E+03 0.22578E-03 -0.40806E-03 152 0.304E-01 0.194E-01
DAV: 4 -0.144762777501E+03 -0.66628E-03 -0.19418E-03 144 0.191E-01 0.473E-02
DAV: 5 -0.144762841928E+03 -0.64427E-04 -0.41272E-04 144 0.101E-01 0.226E-02
DAV: 6 -0.144762858937E+03 -0.17010E-04 -0.39624E-05 144 0.276E-02 0.157E-02
DAV: 7 -0.144762894354E+03 -0.35417E-04 -0.23909E-05 112 0.243E-02 0.685E-03
DAV: 8 -0.144762916755E+03 -0.22401E-04 -0.56989E-06 112 0.134E-02 0.450E-03
DAV: 9 -0.144762947607E+03 -0.30852E-04 -0.47587E-06 112 0.109E-02 0.242E-03
DAV: 10 -0.144762989813E+03 -0.42206E-04 -0.23897E-06 112 0.676E-03 0.128E-03
DAV: 11 -0.144763026521E+03 -0.36708E-04 -0.26567E-06 112 0.537E-03 0.878E-04
DAV: 12 -0.144763045141E+03 -0.18619E-04 -0.88430E-07 112 0.358E-03 0.662E-04
DAV: 13 -0.144763059376E+03 -0.14236E-04 -0.66472E-07 112 0.278E-03 0.327E-04
DAV: 14 -0.144763064206E+03 -0.48299E-05 -0.18878E-07 112 0.181E-03
40 F= -.14476306E+03 E0= -.14476694E+03 d E =-.125050E-01
BRION: g(F)= 0.770E-02 g(S)= 0.000E+00 retain N= 15 mean eig=10.84
eig: 42.872 42.872 30.371 30.371 5.939 2.344 2.344 1.278 0.737 0.737
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144765338751E+03 -0.22794E-02 -0.29941E+00 112 0.730E+00 0.431E-01
DAV: 2 -0.144770514326E+03 -0.51756E-02 -0.66912E-02 136 0.106E+00 0.240E-01
DAV: 3 -0.144770555994E+03 -0.41667E-04 -0.15985E-03 152 0.203E-01 0.139E-01
DAV: 4 -0.144771019809E+03 -0.46382E-03 -0.11709E-03 144 0.145E-01 0.329E-02
DAV: 5 -0.144771030866E+03 -0.11058E-04 -0.25211E-04 144 0.762E-02 0.165E-02
DAV: 6 -0.144771042003E+03 -0.11137E-04 -0.25903E-05 136 0.213E-02 0.111E-02
DAV: 7 -0.144771062404E+03 -0.20401E-04 -0.10072E-05 112 0.171E-02 0.472E-03
DAV: 8 -0.144771079367E+03 -0.16963E-04 -0.31433E-06 112 0.863E-03 0.324E-03
DAV: 9 -0.144771099176E+03 -0.19809E-04 -0.23211E-06 112 0.778E-03 0.162E-03
DAV: 10 -0.144771131089E+03 -0.31914E-04 -0.19531E-06 112 0.538E-03 0.110E-03
DAV: 11 -0.144771149558E+03 -0.18468E-04 -0.10809E-06 112 0.367E-03 0.798E-04
DAV: 12 -0.144771162435E+03 -0.12877E-04 -0.50626E-07 112 0.267E-03 0.377E-04
DAV: 13 -0.144771170508E+03 -0.80737E-05 -0.32410E-07 112 0.209E-03
41 F= -.14477117E+03 E0= -.14477504E+03 d E =-.810630E-02
BRION: g(F)= 0.825E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.76
eig: 54.838 38.048 29.406 29.406 7.519 7.519 2.224 2.224 0.864 0.864
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144773207275E+03 -0.20448E-02 -0.20573E+00 112 0.603E+00 0.351E-01
DAV: 2 -0.144776790105E+03 -0.35828E-02 -0.45607E-02 128 0.877E-01 0.197E-01
DAV: 3 -0.144776854189E+03 -0.64084E-04 -0.11011E-03 152 0.168E-01 0.114E-01
DAV: 4 -0.144777212528E+03 -0.35834E-03 -0.77732E-04 144 0.116E-01 0.277E-02
DAV: 5 -0.144777220510E+03 -0.79824E-05 -0.17046E-04 144 0.628E-02 0.137E-02
DAV: 6 -0.144777230071E+03 -0.95607E-05 -0.20312E-05 136 0.183E-02
42 F= -.14477723E+03 E0= -.14478110E+03 d E =-.605956E-02
BRION: g(F)= 0.101E-01 g(S)= 0.000E+00 retain N= 15 mean eig=10.92
eig: 63.333 32.760 23.588 23.588 6.006 6.006 1.846 1.846 1.196 1.196
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144756516752E+03 0.20704E-01 -0.64135E+00 112 0.109E+01 0.602E-01
DAV: 2 -0.144768480639E+03 -0.11964E-01 -0.14903E-01 144 0.165E+00 0.323E-01
DAV: 3 -0.144768594156E+03 -0.11352E-03 -0.48286E-03 144 0.333E-01 0.190E-01
DAV: 4 -0.144769176449E+03 -0.58229E-03 -0.21845E-03 152 0.203E-01 0.481E-02
DAV: 5 -0.144769219322E+03 -0.42873E-04 -0.41730E-04 152 0.106E-01 0.264E-02
DAV: 6 -0.144769249271E+03 -0.29949E-04 -0.82030E-05 152 0.388E-02 0.179E-02
DAV: 7 -0.144769278213E+03 -0.28942E-04 -0.29037E-05 128 0.278E-02 0.615E-03
DAV: 8 -0.144769309350E+03 -0.31137E-04 -0.75743E-06 120 0.123E-02 0.435E-03
DAV: 9 -0.144769345003E+03 -0.35653E-04 -0.46969E-06 112 0.113E-02 0.236E-03
DAV: 10 -0.144769392997E+03 -0.47994E-04 -0.51195E-06 104 0.895E-03 0.207E-03
DAV: 11 -0.144769419653E+03 -0.26656E-04 -0.24286E-06 112 0.567E-03 0.123E-03
DAV: 12 -0.144769439289E+03 -0.19636E-04 -0.16624E-06 104 0.474E-03 0.652E-04
DAV: 13 -0.144769445980E+03 -0.66903E-05 -0.44279E-07 112 0.309E-03
43 F= -.14476945E+03 E0= -.14477333E+03 d E =0.778409E-02
BRION: g(F)= 0.552E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.70
eig: 63.561 29.650 29.650 4.828 4.828 4.261 1.814 1.814 1.209 1.209
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144769640114E+03 -0.20082E-03 -0.49985E+00 112 0.941E+00 0.568E-01
DAV: 2 -0.144778705111E+03 -0.90650E-02 -0.11481E-01 144 0.139E+00 0.315E-01
DAV: 3 -0.144778687649E+03 0.17462E-04 -0.27333E-03 152 0.266E-01 0.183E-01
DAV: 4 -0.144779418263E+03 -0.73061E-03 -0.21016E-03 144 0.187E-01 0.458E-02
DAV: 5 -0.144779431514E+03 -0.13251E-04 -0.46641E-04 144 0.104E-01 0.214E-02
DAV: 6 -0.144779450998E+03 -0.19483E-04 -0.49241E-05 144 0.289E-02 0.148E-02
DAV: 7 -0.144779480956E+03 -0.29958E-04 -0.16845E-05 112 0.214E-02 0.651E-03
DAV: 8 -0.144779507411E+03 -0.26455E-04 -0.53609E-06 112 0.114E-02 0.427E-03
DAV: 9 -0.144779537058E+03 -0.29647E-04 -0.38511E-06 104 0.971E-03 0.212E-03
DAV: 10 -0.144779584090E+03 -0.47031E-04 -0.31892E-06 112 0.700E-03 0.136E-03
DAV: 11 -0.144779608349E+03 -0.24259E-04 -0.15603E-06 112 0.454E-03 0.109E-03
DAV: 12 -0.144779626614E+03 -0.18265E-04 -0.80976E-07 112 0.326E-03 0.544E-04
DAV: 13 -0.144779638126E+03 -0.11512E-04 -0.51371E-07 112 0.271E-03 0.408E-04
DAV: 14 -0.144779642696E+03 -0.45707E-05 -0.15869E-07 112 0.163E-03
44 F= -.14477964E+03 E0= -.14478352E+03 d E =-.101967E-01
BRION: g(F)= 0.370E-02 g(S)= 0.000E+00 retain N= 15 mean eig=12.16
eig: 77.203 36.781 36.781 15.628 3.223 3.223 1.853 1.853 0.674 1.215
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144780122247E+03 -0.48412E-03 -0.41763E+00 112 0.864E+00 0.469E-01
DAV: 2 -0.144787975154E+03 -0.78529E-02 -0.94773E-02 144 0.127E+00 0.279E-01
DAV: 3 -0.144787673238E+03 0.30192E-03 -0.28813E-03 160 0.254E-01 0.166E-01
DAV: 4 -0.144788189416E+03 -0.51618E-03 -0.13125E-03 144 0.156E-01 0.396E-02
DAV: 5 -0.144788283981E+03 -0.94564E-04 -0.28079E-04 144 0.770E-02 0.190E-02
DAV: 6 -0.144788298033E+03 -0.14053E-04 -0.19063E-05 128 0.199E-02 0.127E-02
DAV: 7 -0.144788325841E+03 -0.27808E-04 -0.14658E-05 104 0.191E-02 0.450E-03
DAV: 8 -0.144788339625E+03 -0.13784E-04 -0.36705E-06 112 0.971E-03 0.272E-03
DAV: 9 -0.144788359305E+03 -0.19680E-04 -0.24653E-06 104 0.681E-03 0.185E-03
DAV: 10 -0.144788382956E+03 -0.23651E-04 -0.14144E-06 112 0.526E-03 0.774E-04
DAV: 11 -0.144788399216E+03 -0.16260E-04 -0.11163E-06 104 0.354E-03 0.738E-04
DAV: 12 -0.144788411835E+03 -0.12619E-04 -0.62969E-07 112 0.293E-03 0.322E-04
DAV: 13 -0.144788417723E+03 -0.58884E-05 -0.28261E-07 112 0.179E-03
45 F= -.14478842E+03 E0= -.14479230E+03 d E =-.877503E-02
BRION: g(F)= 0.884E-02 g(S)= 0.000E+00 retain N= 15 mean eig=15.20
eig: 80.550 61.242 31.640 31.640 7.546 3.372 3.372 1.755 1.755 1.220
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144787862061E+03 0.54977E-03 -0.17781E+00 112 0.555E+00 0.335E-01
DAV: 2 -0.144790838469E+03 -0.29764E-02 -0.42966E-02 128 0.857E-01 0.170E-01
DAV: 3 -0.144790932463E+03 -0.93994E-04 -0.11208E-03 144 0.168E-01 0.103E-01
DAV: 4 -0.144791166762E+03 -0.23430E-03 -0.74060E-04 144 0.120E-01 0.283E-02
DAV: 5 -0.144791175908E+03 -0.91459E-05 -0.14511E-04 152 0.598E-02 0.166E-02
DAV: 6 -0.144791180939E+03 -0.50312E-05 -0.41726E-05 136 0.279E-02
46 F= -.14479118E+03 E0= -.14479506E+03 d E =-.276322E-02
BRION: g(F)= 0.418E-02 g(S)= 0.000E+00 retain N= 15 mean eig=13.52
eig: 80.551 37.284 37.284 22.697 6.550 6.550 2.755 2.755 1.535 1.535
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144792723446E+03 -0.15475E-02 -0.47821E-01 112 0.294E+00 0.176E-01
DAV: 2 -0.144793479799E+03 -0.75635E-03 -0.10437E-02 136 0.425E-01 0.989E-02
DAV: 3 -0.144793525162E+03 -0.45362E-04 -0.24572E-04 144 0.804E-02 0.553E-02
DAV: 4 -0.144793635986E+03 -0.11082E-03 -0.17032E-04 144 0.565E-02 0.131E-02
DAV: 5 -0.144793648407E+03 -0.12421E-04 -0.41360E-05 144 0.310E-02 0.658E-03
DAV: 6 -0.144793657605E+03 -0.91977E-05 -0.40302E-06 104 0.920E-03
47 F= -.14479366E+03 E0= -.14479754E+03 d E =-.247667E-02
BRION: g(F)= 0.511E-02 g(S)= 0.000E+00 retain N= 15 mean eig=20.40
eig: 112.261112.261 28.382 28.382 7.220 7.220 2.298 2.298 1.190 1.190
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144788815810E+03 0.48326E-02 -0.19653E+00 112 0.593E+00 0.346E-01
DAV: 2 -0.144792225395E+03 -0.34096E-02 -0.47574E-02 144 0.916E-01 0.183E-01
DAV: 3 -0.144792234546E+03 -0.91509E-05 -0.12081E-03 160 0.176E-01 0.108E-01
DAV: 4 -0.144792470912E+03 -0.23637E-03 -0.71193E-04 152 0.115E-01 0.269E-02
DAV: 5 -0.144792495451E+03 -0.24538E-04 -0.14459E-04 152 0.603E-02 0.134E-02
DAV: 6 -0.144792499548E+03 -0.40977E-05 -0.17731E-05 136 0.180E-02
48 F= -.14479250E+03 E0= -.14479638E+03 d E =0.115806E-02
BRION: g(F)= 0.116E-01 g(S)= 0.000E+00 retain N= 15 mean eig=29.09
eig: 277.417 79.497 20.525 20.525 14.333 7.597 7.597 2.347 2.347 0.752
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.144793478891E+03 -0.98344E-03 -0.41656E-01 128 0.272E+00 0.154E-01
DAV: 2 -0.144794199732E+03 -0.72084E-03 -0.96586E-03 136 0.406E-01 0.891E-02
DAV: 3 -0.144794170566E+03 0.29166E-04 -0.26125E-04 152 0.814E-02 0.530E-02
DAV: 4 -0.144794265969E+03 -0.95404E-04 -0.20705E-04 144 0.593E-02 0.157E-02
DAV: 5 -0.144794273347E+03 -0.73771E-05 -0.42668E-05 144 0.339E-02