running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C N B H
POSCAR found : 6 types and 101 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.198564085856E+04 0.19856E+04 -0.16747E+05 3920 0.117E+03
DAV: 2 -0.529584588612E+03 -0.25152E+04 -0.24388E+04 4756 0.293E+02
DAV: 3 -0.727519960904E+03 -0.19794E+03 -0.19660E+03 4624 0.885E+01
DAV: 4 -0.731655808194E+03 -0.41358E+01 -0.41194E+01 4664 0.134E+01
DAV: 5 -0.731779595304E+03 -0.12379E+00 -0.12359E+00 4632 0.212E+00 0.653E+01
DAV: 6 -0.653421577114E+03 0.78358E+02 -0.30185E+02 4400 0.323E+01 0.318E+01
DAV: 7 -0.651204644269E+03 0.22169E+01 -0.15030E+01 4992 0.801E+00 0.136E+01
DAV: 8 -0.650688319097E+03 0.51633E+00 -0.22650E+00 4592 0.364E+00 0.556E+00
DAV: 9 -0.650656412203E+03 0.31907E-01 -0.47156E-01 4616 0.163E+00 0.106E+00
DAV: 10 -0.650671545269E+03 -0.15133E-01 -0.46753E-02 4488 0.576E-01 0.643E-01
DAV: 11 -0.650680015707E+03 -0.84704E-02 -0.19569E-02 4336 0.359E-01 0.258E-01
DAV: 12 -0.650681709941E+03 -0.16942E-02 -0.30089E-03 5040 0.180E-01 0.106E-01
DAV: 13 -0.650682259463E+03 -0.54952E-03 -0.14269E-03 4352 0.107E-01 0.461E-02
DAV: 14 -0.650682243360E+03 0.16103E-04 -0.24338E-04 4912 0.493E-02 0.327E-02
DAV: 15 -0.650682170091E+03 0.73269E-04 -0.92466E-05 4600 0.377E-02 0.280E-02
DAV: 16 -0.650682168156E+03 0.19344E-05 -0.50043E-05 4208 0.151E-02
1 F= -.65068217E+03 E0= -.65069095E+03 d E =-.650682E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.155E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.155E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.645753888692E+03 0.49283E+01 -0.68537E+02 4032 0.569E+01 0.145E+01
DAV: 2 -0.648275290096E+03 -0.25214E+01 -0.34694E+01 4560 0.114E+01 0.749E+00
DAV: 3 -0.647723381936E+03 0.55191E+00 -0.13737E+00 4616 0.294E+00 0.483E+00
DAV: 4 -0.647542582807E+03 0.18080E+00 -0.87239E-01 4544 0.228E+00 0.176E+00
DAV: 5 -0.647526721852E+03 0.15861E-01 -0.14401E-01 5304 0.116E+00 0.938E-01
DAV: 6 -0.647526324526E+03 0.39733E-03 -0.45781E-02 4624 0.564E-01 0.348E-01
DAV: 7 -0.647524569354E+03 0.17552E-02 -0.78388E-03 5520 0.302E-01 0.207E-01
DAV: 8 -0.647523856529E+03 0.71282E-03 -0.28051E-03 4680 0.155E-01 0.112E-01
DAV: 9 -0.647523420735E+03 0.43579E-03 -0.11336E-03 5352 0.138E-01 0.428E-02
DAV: 10 -0.647523445197E+03 -0.24461E-04 -0.10123E-03 4656 0.882E-02 0.462E-02
DAV: 11 -0.647523421018E+03 0.24179E-04 -0.12360E-04 4608 0.311E-02 0.298E-02
DAV: 12 -0.647523412056E+03 0.89621E-05 -0.47695E-05 4448 0.170E-02
2 F= -.64752341E+03 E0= -.64752728E+03 d E =0.315876E+01
trial-energy change: 3.158756 1 .order 1.262678 -15.536540 18.061895
step: 0.3824(harm= 0.4624) dis= 0.13404 next Energy= -653.547057 (dE=-0.286E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652790252321E+03 -0.52668E+01 -0.26683E+02 4096 0.351E+01 0.909E+00
DAV: 2 -0.653573903262E+03 -0.78365E+00 -0.11611E+01 4640 0.667E+00 0.507E+00
DAV: 3 -0.653384678060E+03 0.18923E+00 -0.48531E-01 4600 0.179E+00 0.379E+00
DAV: 4 -0.653317145349E+03 0.67533E-01 -0.24976E-01 4544 0.117E+00 0.151E+00
DAV: 5 -0.653306339442E+03 0.10806E-01 -0.53649E-02 4744 0.737E-01 0.469E-01
DAV: 6 -0.653307248098E+03 -0.90866E-03 -0.24523E-02 4728 0.403E-01 0.264E-01
DAV: 7 -0.653306652391E+03 0.59571E-03 -0.23950E-03 4680 0.138E-01 0.126E-01
DAV: 8 -0.653306411931E+03 0.24046E-03 -0.91982E-04 4704 0.948E-02 0.464E-02
DAV: 9 -0.653306351179E+03 0.60752E-04 -0.35802E-04 5264 0.696E-02 0.233E-02
DAV: 10 -0.653306341841E+03 0.93380E-05 -0.14286E-04 4656 0.365E-02 0.202E-02
DAV: 11 -0.653306332410E+03 0.94304E-05 -0.18484E-05 3168 0.161E-02
3 F= -.65330633E+03 E0= -.65331020E+03 d E =-.262416E+01
curvature: -0.23 expect dE=-0.923E+00 dE for cont linesearch -0.949E-03
trial: gam= 0.27921 g(F)= 0.408E+01 g(S)= 0.000E+00 ort =-0.255E+00 (trialstep = 0.876E+00)
search vector abs. value= 0.515E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.652688186370E+03 0.61816E+00 -0.51830E+02 3904 0.513E+01 0.790E+00
DAV: 2 -0.654191538382E+03 -0.15034E+01 -0.18281E+01 4656 0.827E+00 0.358E+00
DAV: 3 -0.653951734813E+03 0.23980E+00 -0.53475E-01 4616 0.205E+00 0.213E+00
DAV: 4 -0.653891192737E+03 0.60542E-01 -0.38409E-01 4520 0.160E+00 0.860E-01
DAV: 5 -0.653889499262E+03 0.16935E-02 -0.67170E-02 4680 0.679E-01 0.624E-01
DAV: 6 -0.653889513550E+03 -0.14288E-04 -0.21234E-02 4520 0.347E-01 0.258E-01
DAV: 7 -0.653888792002E+03 0.72155E-03 -0.26891E-03 4584 0.160E-01 0.184E-01
DAV: 8 -0.653888706592E+03 0.85410E-04 -0.20755E-03 4608 0.124E-01 0.832E-02
DAV: 9 -0.653888605410E+03 0.10118E-03 -0.43474E-04 5528 0.662E-02 0.473E-02
DAV: 10 -0.653888591346E+03 0.14064E-04 -0.18385E-04 4520 0.313E-02 0.190E-02
DAV: 11 -0.653888581775E+03 0.95705E-05 -0.16863E-05 3384 0.203E-02
4 F= -.65388858E+03 E0= -.65389245E+03 d E =-.582249E+00
trial-energy change: -0.582249 1 .order -0.811912 -3.515852 1.892028
step: 0.5157(harm= 0.5698) dis= 0.07071 next Energy= -654.293949 (dE=-0.988E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.654144438311E+03 -0.25585E+00 -0.89351E+01 3904 0.209E+01 0.346E+00
DAV: 2 -0.654331879362E+03 -0.18744E+00 -0.23943E+00 4608 0.315E+00 0.137E+00
DAV: 3 -0.654295902274E+03 0.35977E-01 -0.72754E-02 4632 0.774E-01 0.791E-01
DAV: 4 -0.654286781863E+03 0.91204E-02 -0.56903E-02 4552 0.610E-01 0.298E-01
DAV: 5 -0.654286719584E+03 0.62280E-04 -0.99125E-03 4808 0.269E-01 0.226E-01
DAV: 6 -0.654286719513E+03 0.70468E-07 -0.22343E-03 4584 0.119E-01 0.889E-02
DAV: 7 -0.654286656529E+03 0.62985E-04 -0.26256E-04 4640 0.499E-02 0.616E-02
DAV: 8 -0.654286632775E+03 0.23754E-04 -0.19269E-04 4664 0.450E-02 0.230E-02
DAV: 9 -0.654286628511E+03 0.42641E-05 -0.49372E-05 4416 0.205E-02
5 F= -.65428663E+03 E0= -.65429050E+03 d E =-.980296E+00
curvature: -0.35 expect dE=-0.822E+00 dE for cont linesearch -0.177E-04
trial: gam= 0.56339 g(F)= 0.232E+01 g(S)= 0.000E+00 ort = 0.161E-01 (trialstep = 0.804E+00)
search vector abs. value= 0.397E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.654819456646E+03 -0.53282E+00 -0.24275E+02 3904 0.357E+01 0.473E+00
DAV: 2 -0.655173849530E+03 -0.35439E+00 -0.54510E+00 4656 0.498E+00 0.215E+00
DAV: 3 -0.655099060062E+03 0.74789E-01 -0.22342E-01 4672 0.128E+00 0.132E+00
DAV: 4 -0.655075412217E+03 0.23648E-01 -0.12785E-01 4592 0.995E-01 0.499E-01
DAV: 5 -0.655074835725E+03 0.57649E-03 -0.24215E-02 4912 0.448E-01 0.358E-01
DAV: 6 -0.655074918513E+03 -0.82788E-04 -0.11194E-02 4552 0.282E-01 0.188E-01
DAV: 7 -0.655074743561E+03 0.17495E-03 -0.11332E-03 4896 0.993E-02 0.120E-01
DAV: 8 -0.655074673844E+03 0.69716E-04 -0.67351E-04 4600 0.698E-02 0.443E-02
DAV: 9 -0.655074664341E+03 0.95035E-05 -0.90469E-05 4808 0.309E-02
6 F= -.65507466E+03 E0= -.65508751E+03 d E =-.788036E+00
trial-energy change: -0.788036 1 .order -0.767063 -1.873061 0.338935
step: 0.6868(harm= 0.6811) dis= 0.11108 next Energy= -655.099363 (dE=-0.813E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.655094693210E+03 -0.20019E-01 -0.52116E+00 3904 0.523E+00 0.682E-01
DAV: 2 -0.655101863157E+03 -0.71699E-02 -0.10876E-01 4664 0.711E-01 0.306E-01
DAV: 3 -0.655100374841E+03 0.14883E-02 -0.46120E-03 4672 0.186E-01 0.184E-01
DAV: 4 -0.655099923542E+03 0.45130E-03 -0.23293E-03 4568 0.126E-01 0.723E-02
DAV: 5 -0.655099906708E+03 0.16834E-04 -0.45000E-04 4808 0.595E-02 0.442E-02
DAV: 6 -0.655099906180E+03 0.52783E-06 -0.17870E-04 4632 0.382E-02 0.258E-02
DAV: 7 -0.655099902723E+03 0.34573E-05 -0.21024E-05 2976 0.128E-02
7 F= -.65509990E+03 E0= -.65511302E+03 d E =-.813274E+00
curvature: -0.58 expect dE=-0.957E+00 dE for cont linesearch -0.989E-05
trial: gam= 0.60396 g(F)= 0.165E+01 g(S)= 0.000E+00 ort =-0.823E-02 (trialstep = 0.781E+00)
search vector abs. value= 0.309E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.655543097484E+03 -0.44319E+00 -0.13595E+02 3904 0.272E+01 0.345E+00
DAV: 2 -0.655778790266E+03 -0.23569E+00 -0.32262E+00 4640 0.380E+00 0.166E+00
DAV: 3 -0.655735823458E+03 0.42967E-01 -0.10792E-01 4680 0.930E-01 0.997E-01
DAV: 4 -0.655724734147E+03 0.11089E-01 -0.77595E-02 4592 0.766E-01 0.421E-01
DAV: 5 -0.655723664001E+03 0.10701E-02 -0.13271E-02 4744 0.358E-01 0.291E-01
DAV: 6 -0.655723398829E+03 0.26517E-03 -0.61146E-03 4568 0.226E-01 0.165E-01
DAV: 7 -0.655723372822E+03 0.26007E-04 -0.10323E-03 4664 0.814E-02 0.971E-02
DAV: 8 -0.655723256575E+03 0.11625E-03 -0.21050E-04 4640 0.526E-02 0.427E-02
DAV: 9 -0.655723238794E+03 0.17781E-04 -0.18789E-04 4872 0.437E-02 0.174E-02
DAV: 10 -0.655723235836E+03 0.29581E-05 -0.47627E-05 4448 0.203E-02
8 F= -.65572324E+03 E0= -.65573755E+03 d E =-.623333E+00
trial-energy change: -0.623333 1 .order -0.623553 -1.284850 0.037745
step: 0.7586(harm= 0.7586) dis= 0.13899 next Energy= -655.723994 (dE=-0.624E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.655723617960E+03 -0.37917E-03 -0.11070E-01 3968 0.775E-01 0.100E-01
DAV: 2 -0.655723807121E+03 -0.18916E-03 -0.25097E-03 4656 0.106E-01 0.465E-02
DAV: 3 -0.655723777510E+03 0.29612E-04 -0.78314E-05 4680 0.248E-02 0.278E-02
DAV: 4 -0.655723772134E+03 0.53753E-05 -0.50287E-05 4496 0.197E-02
9 F= -.65572377E+03 E0= -.65573815E+03 d E =-.623869E+00
curvature: -0.71 expect dE=-0.111E+01 dE for cont linesearch -0.384E-06
trial: gam= 0.87399 g(F)= 0.156E+01 g(S)= 0.000E+00 ort = 0.129E-02 (trialstep = 0.612E+00)
search vector abs. value= 0.392E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656127553893E+03 -0.40378E+00 -0.10981E+02 3904 0.240E+01 0.290E+00
DAV: 2 -0.656313776133E+03 -0.18622E+00 -0.25475E+00 4616 0.327E+00 0.147E+00
DAV: 3 -0.656280917021E+03 0.32859E-01 -0.76070E-02 4688 0.737E-01 0.874E-01
DAV: 4 -0.656271915970E+03 0.90011E-02 -0.65975E-02 4568 0.651E-01 0.294E-01
DAV: 5 -0.656271847704E+03 0.68266E-04 -0.10824E-02 4680 0.283E-01 0.216E-01
DAV: 6 -0.656271827310E+03 0.20394E-04 -0.40339E-03 4552 0.171E-01 0.117E-01
DAV: 7 -0.656271820216E+03 0.70936E-05 -0.52997E-04 4640 0.626E-02 0.723E-02
DAV: 8 -0.656271762355E+03 0.57861E-04 -0.17085E-04 4512 0.434E-02 0.336E-02
DAV: 9 -0.656271761253E+03 0.11015E-05 -0.11371E-04 4680 0.271E-02 0.159E-02
DAV: 10 -0.656271757717E+03 0.35364E-05 -0.13211E-05 2632 0.135E-02
10 F= -.65627176E+03 E0= -.65628628E+03 d E =-.547986E+00
trial-energy change: -0.547986 1 .order -0.546697 -0.953290 -0.140104
step: 0.7176(harm= 0.7176) dis= 0.16182 next Energy= -656.282539 (dE=-0.559E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656279392237E+03 -0.76310E-02 -0.32684E+00 3912 0.415E+00 0.487E-01
DAV: 2 -0.656284754389E+03 -0.53622E-02 -0.73759E-02 4624 0.558E-01 0.253E-01
DAV: 3 -0.656283809783E+03 0.94461E-03 -0.21902E-03 4688 0.126E-01 0.152E-01
DAV: 4 -0.656283587443E+03 0.22234E-03 -0.16058E-03 4568 0.106E-01 0.736E-02
DAV: 5 -0.656283543838E+03 0.43606E-04 -0.32796E-04 4664 0.511E-02 0.386E-02
DAV: 6 -0.656283537564E+03 0.62740E-05 -0.13335E-04 4600 0.343E-02 0.224E-02
DAV: 7 -0.656283539577E+03 -0.20133E-05 -0.35343E-05 3648 0.143E-02
11 F= -.65628354E+03 E0= -.65629790E+03 d E =-.559767E+00
curvature: -0.90 expect dE=-0.889E+00 dE for cont linesearch -0.810E-05
trial: gam= 0.57089 g(F)= 0.984E+00 g(S)= 0.000E+00 ort =-0.593E-02 (trialstep = 0.633E+00)
search vector abs. value= 0.225E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656541648994E+03 -0.25811E+00 -0.67506E+01 3904 0.189E+01 0.245E+00
DAV: 2 -0.656656388686E+03 -0.11474E+00 -0.15757E+00 4632 0.266E+00 0.122E+00
DAV: 3 -0.656635027204E+03 0.21361E-01 -0.46326E-02 4648 0.631E-01 0.743E-01
DAV: 4 -0.656629436304E+03 0.55909E-02 -0.34257E-02 4624 0.501E-01 0.394E-01
DAV: 5 -0.656627844704E+03 0.15916E-02 -0.90350E-03 4616 0.264E-01 0.174E-01
DAV: 6 -0.656627752509E+03 0.92195E-04 -0.33425E-03 4640 0.171E-01 0.102E-01
DAV: 7 -0.656627778865E+03 -0.26356E-04 -0.70873E-04 4632 0.623E-02 0.653E-02
DAV: 8 -0.656627723511E+03 0.55354E-04 -0.11627E-04 4528 0.381E-02 0.348E-02
DAV: 9 -0.656627695034E+03 0.28477E-04 -0.90199E-05 4800 0.357E-02 0.156E-02
DAV: 10 -0.656627683369E+03 0.11665E-04 -0.61610E-05 4624 0.276E-02 0.996E-03
DAV: 11 -0.656627680390E+03 0.29795E-05 -0.15764E-05 2904 0.120E-02
12 F= -.65662768E+03 E0= -.65664038E+03 d E =-.344141E+00
trial-energy change: -0.344141 1 .order -0.342820 -0.621142 -0.064499
step: 0.7055(harm= 0.7066) dis= 0.12671 next Energy= -656.631361 (dE=-0.348E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656630232922E+03 -0.25496E-02 -0.87761E-01 3952 0.216E+00 0.279E-01
DAV: 2 -0.656631712848E+03 -0.14799E-02 -0.20357E-02 4624 0.302E-01 0.142E-01
DAV: 3 -0.656631428513E+03 0.28434E-03 -0.60229E-04 4656 0.730E-02 0.873E-02
DAV: 4 -0.656631350596E+03 0.77917E-04 -0.43380E-04 4576 0.570E-02 0.464E-02
DAV: 5 -0.656631329678E+03 0.20918E-04 -0.12277E-04 4632 0.310E-02 0.198E-02
DAV: 6 -0.656631328413E+03 0.12653E-05 -0.46215E-05 4168 0.205E-02
13 F= -.65663133E+03 E0= -.65664375E+03 d E =-.347789E+00
curvature: -0.81 expect dE=-0.677E+00 dE for cont linesearch -0.430E-07
trial: gam= 0.82970 g(F)= 0.833E+00 g(S)= 0.000E+00 ort =-0.346E-03 (trialstep = 0.612E+00)
search vector abs. value= 0.238E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656860726582E+03 -0.22940E+00 -0.60263E+01 3904 0.180E+01 0.203E+00
DAV: 2 -0.656949982522E+03 -0.89256E-01 -0.12733E+00 4608 0.241E+00 0.109E+00
DAV: 3 -0.656935017998E+03 0.14965E-01 -0.43356E-02 4640 0.529E-01 0.657E-01
DAV: 4 -0.656929891519E+03 0.51265E-02 -0.21712E-02 4592 0.454E-01 0.351E-01
DAV: 5 -0.656928599073E+03 0.12924E-02 -0.92809E-03 4856 0.275E-01 0.194E-01
DAV: 6 -0.656928236650E+03 0.36242E-03 -0.27172E-03 4600 0.159E-01 0.107E-01
DAV: 7 -0.656928157097E+03 0.79553E-04 -0.99404E-04 4600 0.780E-02 0.590E-02
DAV: 8 -0.656928099384E+03 0.57713E-04 -0.12127E-04 4816 0.439E-02 0.315E-02
DAV: 9 -0.656928086216E+03 0.13168E-04 -0.10112E-04 4632 0.301E-02 0.175E-02
DAV: 10 -0.656928083095E+03 0.31212E-05 -0.18173E-05 3168 0.122E-02
14 F= -.65692808E+03 E0= -.65694501E+03 d E =-.296755E+00
trial-energy change: -0.296755 1 .order -0.297363 -0.510085 -0.084641
step: 0.7342(harm= 0.7342) dis= 0.13664 next Energy= -656.937111 (dE=-0.306E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656933579481E+03 -0.54933E-02 -0.23835E+00 3920 0.358E+00 0.407E-01
DAV: 2 -0.656937137725E+03 -0.35582E-02 -0.50182E-02 4624 0.478E-01 0.218E-01
DAV: 3 -0.656936572425E+03 0.56530E-03 -0.17524E-03 4656 0.105E-01 0.134E-01
DAV: 4 -0.656936430564E+03 0.14186E-03 -0.86362E-04 4568 0.810E-02 0.796E-02
DAV: 5 -0.656936363757E+03 0.66807E-04 -0.30876E-04 4656 0.494E-02 0.323E-02
DAV: 6 -0.656936359711E+03 0.40461E-05 -0.10079E-04 4576 0.307E-02 0.185E-02
DAV: 7 -0.656936360531E+03 -0.82039E-06 -0.40282E-05 4120 0.160E-02
15 F= -.65693636E+03 E0= -.65695320E+03 d E =-.305032E+00
curvature: -1.05 expect dE=-0.812E+00 dE for cont linesearch -0.126E-05
trial: gam= 0.89770 g(F)= 0.772E+00 g(S)= 0.000E+00 ort =-0.169E-02 (trialstep = 0.564E+00)
search vector abs. value= 0.269E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657100115341E+03 -0.16376E+00 -0.74138E+01 3904 0.198E+01 0.223E+00
DAV: 2 -0.657208612949E+03 -0.10850E+00 -0.15112E+00 4584 0.260E+00 0.111E+00
DAV: 3 -0.657189248468E+03 0.19364E-01 -0.43192E-02 4656 0.538E-01 0.641E-01
DAV: 4 -0.657183134235E+03 0.61142E-02 -0.30082E-02 4584 0.485E-01 0.272E-01
DAV: 5 -0.657182477510E+03 0.65673E-03 -0.87775E-03 4808 0.246E-01 0.183E-01
DAV: 6 -0.657181969792E+03 0.50772E-03 -0.23910E-03 4664 0.147E-01 0.116E-01
DAV: 7 -0.657181485520E+03 0.48427E-03 -0.67369E-04 5440 0.103E-01 0.741E-02
DAV: 8 -0.657180964496E+03 0.52102E-03 -0.60856E-04 5784 0.125E-01 0.392E-02
DAV: 9 -0.657180805142E+03 0.15935E-03 -0.75941E-04 5168 0.105E-01 0.297E-02
DAV: 10 -0.657180800106E+03 0.50361E-05 -0.27374E-04 4616 0.408E-02 0.356E-02
DAV: 11 -0.657180785846E+03 0.14260E-04 -0.14653E-05 3192 0.121E-02 0.238E-02
DAV: 12 -0.657180772304E+03 0.13541E-04 -0.45466E-05 4336 0.197E-02 0.821E-03
DAV: 13 -0.657180771688E+03 0.61615E-06 -0.10592E-05 2640 0.104E-02
16 F= -.65718077E+03 E0= -.65719219E+03 d E =-.244411E+00
trial-energy change: -0.244411 1 .order -0.242497 -0.434914 -0.050081
step: 0.6353(harm= 0.6377) dis= 0.11250 next Energy= -657.183928 (dE=-0.248E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657182779228E+03 -0.20069E-02 -0.11765E+00 3932 0.250E+00 0.287E-01
DAV: 2 -0.657184480069E+03 -0.17008E-02 -0.23778E-02 4592 0.326E-01 0.140E-01
DAV: 3 -0.657184168185E+03 0.31188E-03 -0.69571E-04 4664 0.677E-02 0.821E-02
DAV: 4 -0.657184065791E+03 0.10239E-03 -0.50514E-04 4584 0.610E-02 0.250E-02
DAV: 5 -0.657184068541E+03 -0.27501E-05 -0.12617E-04 4688 0.291E-02 0.197E-02
DAV: 6 -0.657184067500E+03 0.10415E-05 -0.29983E-05 3664 0.147E-02
17 F= -.65718407E+03 E0= -.65719518E+03 d E =-.247707E+00
curvature: -1.11 expect dE=-0.607E+00 dE for cont linesearch -0.427E-05
trial: gam= 0.65772 g(F)= 0.546E+00 g(S)= 0.000E+00 ort = 0.322E-02 (trialstep = 0.578E+00)
search vector abs. value= 0.171E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657343257217E+03 -0.15919E+00 -0.50973E+01 3904 0.163E+01 0.173E+00
DAV: 2 -0.657411982885E+03 -0.68726E-01 -0.97489E-01 4560 0.210E+00 0.917E-01
DAV: 3 -0.657399359734E+03 0.12623E-01 -0.27347E-02 4680 0.453E-01 0.553E-01
DAV: 4 -0.657394820719E+03 0.45390E-02 -0.18238E-02 4592 0.387E-01 0.275E-01
DAV: 5 -0.657393700136E+03 0.11206E-02 -0.66723E-03 4784 0.229E-01 0.155E-01
DAV: 6 -0.657393121208E+03 0.57893E-03 -0.20875E-03 4736 0.141E-01 0.109E-01
DAV: 7 -0.657392664180E+03 0.45703E-03 -0.71028E-04 5024 0.105E-01 0.593E-02
DAV: 8 -0.657392523321E+03 0.14086E-03 -0.41287E-04 5096 0.768E-02 0.378E-02
DAV: 9 -0.657392525712E+03 -0.23916E-05 -0.26590E-04 4784 0.381E-02 0.306E-02
DAV: 10 -0.657392503016E+03 0.22696E-04 -0.58570E-05 4352 0.189E-02 0.165E-02
DAV: 11 -0.657392495409E+03 0.76070E-05 -0.28753E-05 3448 0.178E-02
18 F= -.65739250E+03 E0= -.65740962E+03 d E =-.208428E+00
trial-energy change: -0.208428 1 .order -0.209115 -0.316886 -0.101343
step: 0.8583(harm= 0.8504) dis= 0.10495 next Energy= -657.416937 (dE=-0.233E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657405700350E+03 -0.13197E-01 -0.11961E+01 3904 0.791E+00 0.853E-01
DAV: 2 -0.657421843366E+03 -0.16143E-01 -0.22930E-01 4560 0.101E+00 0.456E-01
DAV: 3 -0.657418932411E+03 0.29110E-02 -0.75695E-03 4712 0.233E-01 0.287E-01
DAV: 4 -0.657417904920E+03 0.10275E-02 -0.43808E-03 4584 0.169E-01 0.147E-01
DAV: 5 -0.657417761642E+03 0.14328E-03 -0.16760E-03 4608 0.100E-01 0.573E-02
DAV: 6 -0.657417764231E+03 -0.25894E-05 -0.36536E-04 4576 0.526E-02 0.358E-02
DAV: 7 -0.657417767418E+03 -0.31867E-05 -0.91326E-05 4544 0.221E-02
19 F= -.65741777E+03 E0= -.65743497E+03 d E =-.233700E+00
curvature: -1.33 expect dE=-0.746E+00 dE for cont linesearch -0.179E-04
trial: gam= 1.03308 g(F)= 0.561E+00 g(S)= 0.000E+00 ort = 0.481E-02 (trialstep = 0.453E+00)
search vector abs. value= 0.240E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657539258440E+03 -0.12149E+00 -0.40603E+01 3904 0.148E+01 0.167E+00
DAV: 2 -0.657601763478E+03 -0.62505E-01 -0.82160E-01 4592 0.192E+00 0.803E-01
DAV: 3 -0.657593072164E+03 0.86913E-02 -0.23492E-02 4672 0.390E-01 0.468E-01
DAV: 4 -0.657590445840E+03 0.26263E-02 -0.14714E-02 4568 0.331E-01 0.140E-01
DAV: 5 -0.657590595986E+03 -0.15015E-03 -0.31260E-03 4632 0.140E-01 0.108E-01
DAV: 6 -0.657590613092E+03 -0.17106E-04 -0.85754E-04 4560 0.743E-02 0.616E-02
DAV: 7 -0.657590598699E+03 0.14393E-04 -0.79384E-05 4608 0.282E-02 0.398E-02
DAV: 8 -0.657590590032E+03 0.86674E-05 -0.62089E-05 4296 0.232E-02
20 F= -.65759059E+03 E0= -.65760824E+03 d E =-.172823E+00
trial-energy change: -0.172823 1 .order -0.172265 -0.256503 -0.088028
step: 0.6828(harm= 0.6897) dis= 0.10276 next Energy= -657.612992 (dE=-0.195E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657599371576E+03 -0.87729E-02 -0.10447E+01 3904 0.750E+00 0.854E-01
DAV: 2 -0.657615272082E+03 -0.15901E-01 -0.21078E-01 4592 0.978E-01 0.408E-01
DAV: 3 -0.657612894559E+03 0.23775E-02 -0.61503E-03 4680 0.207E-01 0.239E-01
DAV: 4 -0.657611940799E+03 0.95376E-03 -0.35977E-03 4640 0.187E-01 0.837E-02
DAV: 5 -0.657611840791E+03 0.10001E-03 -0.12587E-03 4744 0.983E-02 0.726E-02
DAV: 6 -0.657611695117E+03 0.14567E-03 -0.30270E-04 4672 0.555E-02 0.531E-02
DAV: 7 -0.657611526262E+03 0.16885E-03 -0.10431E-04 5440 0.474E-02 0.431E-02
DAV: 8 -0.657611259472E+03 0.26679E-03 -0.19540E-04 5512 0.760E-02 0.338E-02
DAV: 9 -0.657610836215E+03 0.42326E-03 -0.13173E-03 6104 0.217E-01 0.273E-02
DAV: 10 -0.657610950951E+03 -0.11474E-03 -0.10466E-03 4536 0.757E-02 0.415E-02
DAV: 11 -0.657610953456E+03 -0.25046E-05 -0.79341E-05 4496 0.173E-02
21 F= -.65761095E+03 E0= -.65762427E+03 d E =-.193186E+00
curvature: -1.46 expect dE=-0.604E+00 dE for cont linesearch -0.140E-03
trial: gam= 0.74377 g(F)= 0.414E+00 g(S)= 0.000E+00 ort =-0.152E-01 (trialstep = 0.499E+00)
search vector abs. value= 0.172E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657693686456E+03 -0.82736E-01 -0.35415E+01 3904 0.138E+01 0.142E+00
DAV: 2 -0.657748303004E+03 -0.54617E-01 -0.70939E-01 4600 0.178E+00 0.749E-01
DAV: 3 -0.657740619081E+03 0.76839E-02 -0.20174E-02 4672 0.365E-01 0.441E-01
DAV: 4 -0.657738044937E+03 0.25741E-02 -0.12415E-02 4592 0.321E-01 0.170E-01
DAV: 5 -0.657738005258E+03 0.39678E-04 -0.33747E-03 4672 0.152E-01 0.112E-01
DAV: 6 -0.657737933117E+03 0.72142E-04 -0.87865E-04 4600 0.852E-02 0.653E-02
DAV: 7 -0.657737921330E+03 0.11787E-04 -0.18633E-04 4672 0.340E-02 0.375E-02
DAV: 8 -0.657737901401E+03 0.19929E-04 -0.31451E-05 3912 0.227E-02 0.162E-02
DAV: 9 -0.657737895533E+03 0.58680E-05 -0.37345E-05 4248 0.199E-02
22 F= -.65773790E+03 E0= -.65775233E+03 d E =-.126942E+00
trial-energy change: -0.126942 1 .order -0.127295 -0.200759 -0.053831
step: 0.6855(harm= 0.6818) dis= 0.08522 next Energy= -657.747937 (dE=-0.137E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657741492334E+03 -0.35909E-02 -0.49421E+00 3904 0.515E+00 0.531E-01
DAV: 2 -0.657749058441E+03 -0.75661E-02 -0.98325E-02 4592 0.665E-01 0.279E-01
DAV: 3 -0.657747971543E+03 0.10869E-02 -0.28307E-03 4696 0.138E-01 0.165E-01
DAV: 4 -0.657747590984E+03 0.38056E-03 -0.16595E-03 4624 0.124E-01 0.754E-02
DAV: 5 -0.657747547140E+03 0.43844E-04 -0.56545E-04 4760 0.644E-02 0.452E-02
DAV: 6 -0.657747516168E+03 0.30972E-04 -0.14721E-04 4648 0.380E-02 0.287E-02
DAV: 7 -0.657747489606E+03 0.26561E-04 -0.42460E-05 4568 0.247E-02 0.199E-02
DAV: 8 -0.657747455995E+03 0.33612E-04 -0.20961E-05 3976 0.251E-02 0.159E-02
DAV: 9 -0.657747435579E+03 0.20416E-04 -0.37141E-05 4248 0.202E-02 0.160E-02
DAV: 10 -0.657747426786E+03 0.87930E-05 -0.52436E-06 2552 0.832E-03
23 F= -.65774743E+03 E0= -.65776356E+03 d E =-.136473E+00
curvature: -1.46 expect dE=-0.538E+00 dE for cont linesearch -0.105E-04
trial: gam= 0.82899 g(F)= 0.369E+00 g(S)= 0.000E+00 ort =-0.352E-02 (trialstep = 0.536E+00)
search vector abs. value= 0.155E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657831391665E+03 -0.83956E-01 -0.35232E+01 3904 0.137E+01 0.148E+00
DAV: 2 -0.657885458640E+03 -0.54067E-01 -0.70428E-01 4600 0.179E+00 0.772E-01
DAV: 3 -0.657878063977E+03 0.73947E-02 -0.17862E-02 4696 0.386E-01 0.484E-01
DAV: 4 -0.657875550278E+03 0.25137E-02 -0.10501E-02 4648 0.306E-01 0.267E-01
DAV: 5 -0.657874896880E+03 0.65340E-03 -0.42784E-03 4648 0.188E-01 0.102E-01
DAV: 6 -0.657874850069E+03 0.46811E-04 -0.13249E-03 4568 0.105E-01 0.645E-02
DAV: 7 -0.657874819278E+03 0.30791E-04 -0.29542E-04 4744 0.447E-02 0.405E-02
DAV: 8 -0.657874769531E+03 0.49747E-04 -0.53267E-05 4496 0.327E-02 0.233E-02
DAV: 9 -0.657874723984E+03 0.45547E-04 -0.37431E-05 4472 0.387E-02 0.125E-02
DAV: 10 -0.657874700826E+03 0.23157E-04 -0.81648E-05 5216 0.394E-02 0.105E-02
DAV: 11 -0.657874699036E+03 0.17904E-05 -0.52088E-05 4400 0.229E-02
24 F= -.65787470E+03 E0= -.65788872E+03 d E =-.127272E+00
trial-energy change: -0.127272 1 .order -0.126965 -0.196579 -0.057350
step: 0.7572(harm= 0.7572) dis= 0.07836 next Energy= -657.886203 (dE=-0.139E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657879098172E+03 -0.43973E-02 -0.59825E+00 3904 0.566E+00 0.609E-01
DAV: 2 -0.657888202678E+03 -0.91045E-02 -0.11890E-01 4600 0.735E-01 0.318E-01
DAV: 3 -0.657886917202E+03 0.12855E-02 -0.30213E-03 4688 0.158E-01 0.197E-01
DAV: 4 -0.657886477951E+03 0.43925E-03 -0.18574E-03 4616 0.127E-01 0.102E-01
DAV: 5 -0.657886400637E+03 0.77313E-04 -0.68454E-04 4648 0.733E-02 0.416E-02
DAV: 6 -0.657886396934E+03 0.37029E-05 -0.19930E-04 4560 0.405E-02 0.249E-02
DAV: 7 -0.657886396329E+03 0.60573E-06 -0.38116E-05 3800 0.148E-02
25 F= -.65788640E+03 E0= -.65790026E+03 d E =-.138970E+00
curvature: -1.60 expect dE=-0.478E+00 dE for cont linesearch -0.234E-05
trial: gam= 0.81939 g(F)= 0.300E+00 g(S)= 0.000E+00 ort =-0.151E-02 (trialstep = 0.580E+00)
search vector abs. value= 0.133E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657938758397E+03 -0.52361E-01 -0.34717E+01 3904 0.137E+01 0.152E+00
DAV: 2 -0.657996740762E+03 -0.57982E-01 -0.75046E-01 4600 0.185E+00 0.775E-01
DAV: 3 -0.657988202760E+03 0.85380E-02 -0.19294E-02 4672 0.389E-01 0.471E-01
DAV: 4 -0.657983455627E+03 0.47471E-02 -0.14851E-02 4728 0.430E-01 0.161E-01
DAV: 5 -0.657983419829E+03 0.35798E-04 -0.70023E-03 4664 0.216E-01 0.148E-01
DAV: 6 -0.657983213854E+03 0.20598E-03 -0.14475E-03 4568 0.986E-02 0.832E-02
DAV: 7 -0.657983114122E+03 0.99732E-04 -0.21910E-04 4688 0.411E-02 0.439E-02
DAV: 8 -0.657983072295E+03 0.41827E-04 -0.91978E-05 4496 0.383E-02 0.203E-02
DAV: 9 -0.657983072229E+03 0.65451E-07 -0.59860E-05 4496 0.199E-02
26 F= -.65798307E+03 E0= -.65800186E+03 d E =-.966759E-01
trial-energy change: -0.096676 1 .order -0.098573 -0.173155 -0.023991
step: 0.6830(harm= 0.6738) dis= 0.06557 next Energy= -657.985181 (dE=-0.988E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657983581240E+03 -0.50895E-03 -0.10840E+00 3944 0.242E+00 0.270E-01
DAV: 2 -0.657985409062E+03 -0.18278E-02 -0.23557E-02 4608 0.328E-01 0.140E-01
DAV: 3 -0.657985163400E+03 0.24566E-03 -0.61777E-04 4672 0.697E-02 0.870E-02
DAV: 4 -0.657985069866E+03 0.93534E-04 -0.39687E-04 4600 0.584E-02 0.428E-02
DAV: 5 -0.657985059298E+03 0.10568E-04 -0.14616E-04 4648 0.321E-02 0.200E-02
DAV: 6 -0.657985057296E+03 0.20021E-05 -0.34784E-05 3408 0.172E-02
27 F= -.65798506E+03 E0= -.65800380E+03 d E =-.986610E-01
curvature: -1.49 expect dE=-0.409E+00 dE for cont linesearch -0.412E-05
trial: gam= 0.90897 g(F)= 0.274E+00 g(S)= 0.000E+00 ort =-0.192E-02 (trialstep = 0.584E+00)
search vector abs. value= 0.137E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658027300083E+03 -0.42241E-01 -0.34808E+01 3904 0.138E+01 0.148E+00
DAV: 2 -0.658089534897E+03 -0.62235E-01 -0.75681E-01 4592 0.184E+00 0.740E-01
DAV: 3 -0.658083061763E+03 0.64731E-02 -0.16871E-02 4672 0.348E-01 0.447E-01
DAV: 4 -0.658080812666E+03 0.22491E-02 -0.14304E-02 4600 0.346E-01 0.134E-01
DAV: 5 -0.658080901351E+03 -0.88685E-04 -0.35158E-03 4616 0.149E-01 0.115E-01
DAV: 6 -0.658080788787E+03 0.11256E-03 -0.82858E-04 4648 0.788E-02 0.692E-02
DAV: 7 -0.658080695788E+03 0.92999E-04 -0.10717E-04 4920 0.430E-02 0.456E-02
DAV: 8 -0.658080546466E+03 0.14932E-03 -0.91742E-05 5488 0.529E-02 0.353E-02
DAV: 9 -0.658080530103E+03 0.16362E-04 -0.11626E-04 4600 0.237E-02 0.357E-02
DAV: 10 -0.658080517136E+03 0.12968E-04 -0.17411E-06 2528 0.428E-03 0.345E-02
DAV: 11 -0.658080343862E+03 0.17327E-03 -0.55395E-05 4840 0.478E-02 0.486E-02
DAV: 12 -0.658080086453E+03 0.25741E-03 -0.17299E-04 5328 0.907E-02 0.891E-02
DAV: 13 -0.658079932706E+03 0.15375E-03 -0.92285E-04 5504 0.228E-01 0.154E-01
DAV: 14 -0.658080081202E+03 -0.14850E-03 -0.15312E-03 5328 0.228E-01 0.392E-02
DAV: 15 -0.658080173953E+03 -0.92750E-04 -0.59096E-04 4320 0.369E-02 0.395E-02
DAV: 16 -0.658079999587E+03 0.17437E-03 -0.23793E-05 5064 0.708E-02 0.419E-02
DAV: 17 -0.658079967082E+03 0.32505E-04 -0.18377E-04 4456 0.319E-02 0.363E-02
DAV: 18 -0.658079970935E+03 -0.38528E-05 -0.31958E-05 3376 0.120E-02
28 F= -.65807997E+03 E0= -.65809480E+03 d E =-.949136E-01
trial-energy change: -0.094914 1 .order -0.092608 -0.159191 -0.026025
step: 0.6856(harm= 0.6980) dis= 0.07152 next Energy= -658.082250 (dE=-0.972E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658080870746E+03 -0.90366E-03 -0.10554E+00 3912 0.240E+00 0.264E-01
DAV: 2 -0.658082657337E+03 -0.17866E-02 -0.23082E-02 4608 0.325E-01 0.131E-01
DAV: 3 -0.658082427824E+03 0.22951E-03 -0.68513E-04 4704 0.733E-02 0.791E-02
DAV: 4 -0.658082321839E+03 0.10599E-03 -0.39228E-04 4600 0.664E-02 0.241E-02
DAV: 5 -0.658082322436E+03 -0.59734E-06 -0.15266E-04 4808 0.322E-02 0.222E-02
DAV: 6 -0.658082318030E+03 0.44058E-05 -0.30796E-05 3528 0.148E-02
29 F= -.65808232E+03 E0= -.65809630E+03 d E =-.972607E-01
curvature: -1.74 expect dE=-0.417E+00 dE for cont linesearch -0.197E-04
trial: gam= 0.85413 g(F)= 0.240E+00 g(S)= 0.000E+00 ort = 0.395E-02 (trialstep = 0.604E+00)
search vector abs. value= 0.125E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658107021655E+03 -0.24699E-01 -0.35583E+01 3904 0.139E+01 0.149E+00
DAV: 2 -0.658173142978E+03 -0.66121E-01 -0.78988E-01 4608 0.188E+00 0.747E-01
DAV: 3 -0.658166389585E+03 0.67534E-02 -0.17667E-02 4664 0.358E-01 0.457E-01
DAV: 4 -0.658163121682E+03 0.32679E-02 -0.14965E-02 4632 0.377E-01 0.142E-01
DAV: 5 -0.658162995987E+03 0.12570E-03 -0.48894E-03 4728 0.189E-01 0.130E-01
DAV: 6 -0.658162626119E+03 0.36987E-03 -0.10424E-03 4656 0.996E-02 0.851E-02
DAV: 7 -0.658162135658E+03 0.49046E-03 -0.60984E-05 5904 0.834E-02 0.705E-02
DAV: 8 -0.658161599206E+03 0.53645E-03 -0.16023E-04 5520 0.102E-01 0.530E-02
DAV: 9 -0.658161273865E+03 0.32534E-03 -0.54779E-04 5544 0.145E-01 0.469E-02
DAV: 10 -0.658161398414E+03 -0.12455E-03 -0.90958E-04 5192 0.937E-02 0.438E-02
DAV: 11 -0.658161298153E+03 0.10026E-03 -0.10687E-04 4536 0.379E-02 0.269E-02
DAV: 12 -0.658161255603E+03 0.42551E-04 -0.11090E-04 4480 0.411E-02 0.137E-02
DAV: 13 -0.658161260453E+03 -0.48501E-05 -0.67282E-05 4312 0.164E-02
30 F= -.65816126E+03 E0= -.65818032E+03 d E =-.789424E-01
trial-energy change: -0.078942 1 .order -0.079441 -0.146944 -0.011938
step: 0.6590(harm= 0.6577) dis= 0.06210 next Energy= -658.161801 (dE=-0.795E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658161357111E+03 -0.10151E-03 -0.29244E-01 3960 0.126E+00 0.135E-01
DAV: 2 -0.658161903441E+03 -0.54633E-03 -0.65113E-03 4600 0.171E-01 0.675E-02
DAV: 3 -0.658161851498E+03 0.51943E-04 -0.14337E-04 4672 0.315E-02 0.413E-02
DAV: 4 -0.658161831513E+03 0.19985E-04 -0.12295E-04 4600 0.313E-02 0.123E-02
DAV: 5 -0.658161832038E+03 -0.52546E-06 -0.25930E-05 2784 0.137E-02
31 F= -.65816183E+03 E0= -.65818086E+03 d E =-.795140E-01
curvature: -1.69 expect dE=-0.348E+00 dE for cont linesearch -0.197E-06
trial: gam= 0.89822 g(F)= 0.207E+00 g(S)= 0.000E+00 ort = 0.382E-03 (trialstep = 0.615E+00)
search vector abs. value= 0.121E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658178452849E+03 -0.16621E-01 -0.37329E+01 3904 0.142E+01 0.142E+00
DAV: 2 -0.658243666760E+03 -0.65214E-01 -0.78881E-01 4568 0.186E+00 0.755E-01
DAV: 3 -0.658236990642E+03 0.66761E-02 -0.17312E-02 4672 0.347E-01 0.469E-01
DAV: 4 -0.658234168441E+03 0.28222E-02 -0.15438E-02 4600 0.366E-01 0.140E-01
DAV: 5 -0.658234204254E+03 -0.35813E-04 -0.44515E-03 4704 0.169E-01 0.123E-01
DAV: 6 -0.658233972108E+03 0.23215E-03 -0.11772E-03 4648 0.961E-02 0.750E-02
DAV: 7 -0.658233759479E+03 0.21263E-03 -0.17161E-04 5608 0.580E-02 0.547E-02
DAV: 8 -0.658233412595E+03 0.34688E-03 -0.18529E-04 5536 0.887E-02 0.378E-02
DAV: 9 -0.658233057668E+03 0.35493E-03 -0.65635E-04 5936 0.144E-01 0.269E-02
DAV: 10 -0.658233063778E+03 -0.61095E-05 -0.84366E-04 4696 0.858E-02 0.332E-02
DAV: 11 -0.658233062332E+03 0.14456E-05 -0.14387E-04 4600 0.296E-02 0.360E-02
DAV: 12 -0.658233057039E+03 0.52933E-05 -0.10095E-05 3152 0.145E-02
32 F= -.65823306E+03 E0= -.65824725E+03 d E =-.712250E-01
trial-energy change: -0.071225 1 .order -0.070147 -0.127267 -0.013026
step: 0.6812(harm= 0.6853) dis= 0.05670 next Energy= -658.233757 (dE=-0.719E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658233161006E+03 -0.98674E-04 -0.42941E-01 3912 0.152E+00 0.153E-01
DAV: 2 -0.658233895747E+03 -0.73474E-03 -0.90527E-03 4576 0.200E-01 0.814E-02
DAV: 3 -0.658233820242E+03 0.75505E-04 -0.21941E-04 4672 0.388E-02 0.502E-02
DAV: 4 -0.658233789035E+03 0.31207E-04 -0.18611E-04 4608 0.405E-02 0.152E-02
DAV: 5 -0.658233790231E+03 -0.11967E-05 -0.46336E-05 3760 0.176E-02
33 F= -.65823379E+03 E0= -.65824785E+03 d E =-.719582E-01
curvature: -2.00 expect dE=-0.377E+00 dE for cont linesearch -0.280E-05
trial: gam= 0.90565 g(F)= 0.188E+00 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.628E+00)
search vector abs. value= 0.119E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658251485812E+03 -0.17697E-01 -0.38709E+01 3904 0.144E+01 0.145E+00
DAV: 2 -0.658316265885E+03 -0.64780E-01 -0.79330E-01 4584 0.186E+00 0.758E-01
DAV: 3 -0.658309475913E+03 0.67900E-02 -0.17920E-02 4648 0.349E-01 0.464E-01
DAV: 4 -0.658306374667E+03 0.31012E-02 -0.15125E-02 4632 0.371E-01 0.141E-01
DAV: 5 -0.658306263817E+03 0.11085E-03 -0.48861E-03 4760 0.181E-01 0.130E-01
DAV: 6 -0.658305905866E+03 0.35795E-03 -0.95038E-04 4672 0.899E-02 0.906E-02
DAV: 7 -0.658305402223E+03 0.50364E-03 -0.58640E-05 5816 0.811E-02 0.704E-02
DAV: 8 -0.658304877755E+03 0.52447E-03 -0.98656E-04 5840 0.190E-01 0.758E-02
DAV: 9 -0.658304853214E+03 0.24540E-04 -0.97618E-04 4640 0.762E-02 0.432E-02
DAV: 10 -0.658304818564E+03 0.34650E-04 -0.16467E-04 4440 0.278E-02 0.216E-02
DAV: 11 -0.658304796711E+03 0.21853E-04 -0.26880E-05 3280 0.210E-02 0.115E-02
DAV: 12 -0.658304798449E+03 -0.17380E-05 -0.34547E-05 3848 0.147E-02
34 F= -.65830480E+03 E0= -.65832421E+03 d E =-.710082E-01
trial-energy change: -0.071008 1 .order -0.071364 -0.118794 -0.023934
step: 0.7915(harm= 0.7869) dis= 0.06285 next Energy= -658.307900 (dE=-0.741E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658304256679E+03 0.54003E-03 -0.26108E+00 3904 0.374E+00 0.375E-01
DAV: 2 -0.658308639737E+03 -0.43831E-02 -0.53256E-02 4568 0.482E-01 0.196E-01
DAV: 3 -0.658308197400E+03 0.44234E-03 -0.11668E-03 4632 0.875E-02 0.119E-01
DAV: 4 -0.658308041788E+03 0.15561E-03 -0.97229E-04 4608 0.871E-02 0.358E-02
DAV: 5 -0.658308052186E+03 -0.10398E-04 -0.23180E-04 4600 0.373E-02 0.282E-02
DAV: 6 -0.658308048599E+03 0.35874E-05 -0.53959E-05 4120 0.200E-02
35 F= -.65830805E+03 E0= -.65832735E+03 d E =-.742584E-01
curvature: -2.47 expect dE=-0.521E+00 dE for cont linesearch -0.400E-05
trial: gam= 1.11319 g(F)= 0.211E+00 g(S)= 0.000E+00 ort = 0.139E-02 (trialstep = 0.466E+00)
search vector abs. value= 0.168E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658332122450E+03 -0.24070E-01 -0.30612E+01 3904 0.128E+01 0.125E+00
DAV: 2 -0.658382596111E+03 -0.50474E-01 -0.61512E-01 4584 0.164E+00 0.665E-01
DAV: 3 -0.658377474999E+03 0.51211E-02 -0.13369E-02 4624 0.301E-01 0.406E-01
DAV: 4 -0.658375530058E+03 0.19449E-02 -0.10093E-02 4600 0.295E-01 0.134E-01
DAV: 5 -0.658375655596E+03 -0.12554E-03 -0.28989E-03 4624 0.131E-01 0.953E-02
DAV: 6 -0.658375603192E+03 0.52403E-04 -0.62565E-04 4520 0.685E-02 0.560E-02
DAV: 7 -0.658375590810E+03 0.12382E-04 -0.10220E-04 4648 0.242E-02 0.295E-02
DAV: 8 -0.658375579325E+03 0.11486E-04 -0.18628E-05 3368 0.182E-02 0.114E-02
DAV: 9 -0.658375576835E+03 0.24899E-05 -0.23164E-05 3256 0.149E-02
36 F= -.65837558E+03 E0= -.65839465E+03 d E =-.675282E-01
trial-energy change: -0.067528 1 .order -0.067445 -0.099046 -0.035844
step: 0.7296(harm= 0.7296) dis= 0.06831 next Energy= -658.385658 (dE=-0.776E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658371645609E+03 0.39337E-02 -0.98382E+00 3904 0.726E+00 0.708E-01
DAV: 2 -0.658387423592E+03 -0.15778E-01 -0.19626E-01 4584 0.929E-01 0.379E-01
DAV: 3 -0.658385506080E+03 0.19175E-02 -0.47067E-03 4648 0.189E-01 0.235E-01
DAV: 4 -0.658384168992E+03 0.13371E-02 -0.33842E-03 4760 0.214E-01 0.924E-02
DAV: 5 -0.658383902560E+03 0.26643E-03 -0.21718E-03 4680 0.128E-01 0.807E-02
DAV: 6 -0.658383632029E+03 0.27053E-03 -0.38417E-04 4704 0.703E-02 0.551E-02
DAV: 7 -0.658383257146E+03 0.37488E-03 -0.18932E-04 5808 0.943E-02 0.318E-02
DAV: 8 -0.658383044429E+03 0.21272E-03 -0.57891E-04 5216 0.132E-01 0.249E-02
DAV: 9 -0.658383098137E+03 -0.53708E-04 -0.53877E-04 4416 0.489E-02 0.332E-02
DAV: 10 -0.658383091551E+03 0.65858E-05 -0.24095E-05 3408 0.114E-02
37 F= -.65838309E+03 E0= -.65839702E+03 d E =-.750430E-01
curvature: -2.89 expect dE=-0.598E+00 dE for cont linesearch -0.191E-03
trial: gam= 1.02671 g(F)= 0.207E+00 g(S)= 0.000E+00 ort =-0.106E-01 (trialstep = 0.445E+00)
search vector abs. value= 0.196E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658395876565E+03 -0.12778E-01 -0.32098E+01 3904 0.131E+01 0.125E+00
DAV: 2 -0.658447217172E+03 -0.51341E-01 -0.63227E-01 4528 0.166E+00 0.684E-01
DAV: 3 -0.658441733997E+03 0.54832E-02 -0.14204E-02 4680 0.302E-01 0.413E-01
DAV: 4 -0.658439426118E+03 0.23079E-02 -0.11854E-02 4592 0.313E-01 0.118E-01
DAV: 5 -0.658439457882E+03 -0.31763E-04 -0.32866E-03 4696 0.149E-01 0.101E-01
DAV: 6 -0.658439300526E+03 0.15736E-03 -0.85290E-04 4648 0.865E-02 0.577E-02
DAV: 7 -0.658439141939E+03 0.15859E-03 -0.13119E-04 5632 0.532E-02 0.441E-02
DAV: 8 -0.658438968911E+03 0.17303E-03 -0.52696E-05 5128 0.512E-02 0.402E-02
DAV: 9 -0.658439064517E+03 -0.95607E-04 -0.90215E-05 4680 0.295E-02 0.429E-02
DAV: 10 -0.658439135127E+03 -0.70610E-04 -0.50312E-05 4592 0.271E-02 0.390E-02
DAV: 11 -0.658439745325E+03 -0.61020E-03 -0.11461E-03 6264 0.212E-01 0.619E-02
DAV: 12 -0.658442002410E+03 -0.22571E-02 -0.46033E-03 6168 0.328E-01 0.175E-01
DAV: 13 -0.658439272538E+03 0.27299E-02 -0.57976E-03 5840 0.396E-01 0.123E-01
DAV: 14 -0.658439171634E+03 0.10090E-03 -0.42997E-03 4656 0.131E-01 0.736E-02
DAV: 15 -0.658438942875E+03 0.22876E-03 -0.51779E-04 5632 0.881E-02 0.550E-02
DAV: 16 -0.658438087396E+03 0.85548E-03 0.12327E-03 6504 0.213E-01 0.432E-02
DAV: 17 -0.658438169956E+03 -0.82561E-04 -0.20878E-03 4640 0.106E-01 0.620E-02
DAV: 18 -0.658438215824E+03 -0.45868E-04 -0.25774E-04 4536 0.372E-02 0.861E-02
DAV: 19 -0.658438179840E+03 0.35984E-04 -0.13062E-05 3112 0.164E-02 0.775E-02
DAV: 20 -0.658438257889E+03 -0.78049E-04 -0.64888E-05 3608 0.330E-02 0.897E-02
DAV: 21 -0.658438387961E+03 -0.13007E-03 -0.14981E-04 4576 0.290E-02 0.122E-01
DAV: 22 -0.658438190922E+03 0.19704E-03 -0.29934E-04 4984 0.528E-02 0.966E-02
DAV: 23 -0.658438235016E+03 -0.44094E-04 -0.35698E-04 5472 0.666E-02 0.109E-01
DAV: 24 -0.658438313228E+03 -0.78212E-04 -0.31831E-04 4464 0.492E-02 0.951E-02
DAV: 25 -0.658438348489E+03 -0.35262E-04 -0.13792E-04 4640 0.304E-02 0.719E-02
DAV: 26 -0.658438265257E+03 0.83232E-04 -0.61818E-06 3536 0.258E-02 0.658E-02
DAV: 27 -0.658438227652E+03 0.37605E-04 -0.37566E-05 4224 0.119E-02 0.459E-02
DAV: 28 -0.658438210956E+03 0.16696E-04 -0.26160E-06 2488 0.696E-03 0.445E-02
DAV: 29 -0.658438240325E+03 -0.29369E-04 -0.10174E-06 2616 0.105E-02 0.464E-02
DAV: 30 -0.658438237825E+03 0.25006E-05 -0.23820E-06 2048 0.288E-03
38 F= -.65843824E+03 E0= -.65845697E+03 d E =-.551463E-01
trial-energy change: -0.055146 1 .order -0.054995 -0.087413 -0.022577
step: 0.5974(harm= 0.6003) dis= 0.05478 next Energy= -658.442102 (dE=-0.590E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658437207996E+03 0.10323E-02 -0.37506E+00 3904 0.448E+00 0.427E-01
DAV: 2 -0.658443023849E+03 -0.58159E-02 -0.73387E-02 4528 0.570E-01 0.234E-01
DAV: 3 -0.658442386787E+03 0.63706E-03 -0.17835E-03 4680 0.106E-01 0.141E-01
DAV: 4 -0.658442143831E+03 0.24296E-03 -0.13850E-03 4584 0.100E-01 0.404E-02
DAV: 5 -0.658442153228E+03 -0.93977E-05 -0.31047E-04 4656 0.445E-02 0.325E-02
DAV: 6 -0.658442150421E+03 0.28069E-05 -0.85312E-05 4376 0.244E-02
39 F= -.65844215E+03 E0= -.65846073E+03 d E =-.590589E-01
curvature: -3.00 expect dE=-0.511E+00 dE for cont linesearch -0.139E-04
trial: gam= 0.70141 g(F)= 0.171E+00 g(S)= 0.000E+00 ort = 0.302E-02 (trialstep = 0.476E+00)
search vector abs. value= 0.114E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658469291786E+03 -0.27139E-01 -0.20893E+01 3904 0.106E+01 0.104E+00
DAV: 2 -0.658502663025E+03 -0.33371E-01 -0.41335E-01 4544 0.135E+00 0.556E-01
DAV: 3 -0.658499106718E+03 0.35563E-02 -0.91813E-03 4680 0.246E-01 0.333E-01
DAV: 4 -0.658497834251E+03 0.12725E-02 -0.73426E-03 4600 0.240E-01 0.856E-02
DAV: 5 -0.658497926073E+03 -0.91823E-04 -0.18204E-03 4560 0.104E-01 0.750E-02
DAV: 6 -0.658497913974E+03 0.12099E-04 -0.44209E-04 4576 0.549E-02 0.408E-02
DAV: 7 -0.658497904087E+03 0.98863E-05 -0.39423E-05 3552 0.203E-02
40 F= -.65849790E+03 E0= -.65851634E+03 d E =-.557537E-01
trial-energy change: -0.055754 1 .order -0.055434 -0.082183 -0.028686
step: 0.7177(harm= 0.7307) dis= 0.04514 next Energy= -658.505243 (dE=-0.631E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658498130534E+03 -0.21656E-03 -0.54148E+00 3904 0.539E+00 0.530E-01
DAV: 2 -0.658506702546E+03 -0.85720E-02 -0.10718E-01 4568 0.686E-01 0.282E-01
DAV: 3 -0.658505741381E+03 0.96116E-03 -0.24899E-03 4664 0.131E-01 0.169E-01
DAV: 4 -0.658505324073E+03 0.41731E-03 -0.18086E-03 4616 0.132E-01 0.468E-02
DAV: 5 -0.658505324654E+03 -0.58125E-06 -0.62974E-04 4680 0.648E-02 0.447E-02
DAV: 6 -0.658505284804E+03 0.39850E-04 -0.11274E-04 4680 0.326E-02 0.296E-02
DAV: 7 -0.658505234488E+03 0.50315E-04 -0.71369E-06 4024 0.267E-02 0.242E-02
DAV: 8 -0.658505218418E+03 0.16070E-04 -0.36441E-05 4080 0.156E-02 0.245E-02
DAV: 9 -0.658505212099E+03 0.63193E-05 -0.18106E-06 2424 0.386E-03
41 F= -.65850521E+03 E0= -.65852194E+03 d E =-.630617E-01
curvature: -2.40 expect dE=-0.354E+00 dE for cont linesearch -0.378E-09
trial: gam= 0.88014 g(F)= 0.147E+00 g(S)= 0.000E+00 ort =-0.134E-04 (trialstep = 0.524E+00)
search vector abs. value= 0.103E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658521288550E+03 -0.16070E-01 -0.23540E+01 3904 0.113E+01 0.111E+00
DAV: 2 -0.658560977174E+03 -0.39689E-01 -0.47271E-01 4584 0.144E+00 0.577E-01
DAV: 3 -0.658557322581E+03 0.36546E-02 -0.98399E-03 4648 0.246E-01 0.348E-01
DAV: 4 -0.658555969002E+03 0.13536E-02 -0.75494E-03 4568 0.238E-01 0.905E-02
DAV: 5 -0.658556027798E+03 -0.58796E-04 -0.17550E-03 4640 0.108E-01 0.737E-02
DAV: 6 -0.658555983859E+03 0.43939E-04 -0.50337E-04 4656 0.645E-02 0.423E-02
DAV: 7 -0.658555936966E+03 0.46893E-04 -0.84333E-05 4848 0.340E-02 0.314E-02
DAV: 8 -0.658555878425E+03 0.58541E-04 -0.11829E-05 4016 0.299E-02 0.245E-02
DAV: 9 -0.658555857751E+03 0.20674E-04 -0.47770E-05 4424 0.181E-02 0.244E-02
DAV: 10 -0.658555830222E+03 0.27529E-04 0.25836E-06 2992 0.120E-02 0.231E-02
DAV: 11 -0.658556031260E+03 -0.20104E-03 0.15041E-04 5376 0.102E-01 0.440E-02
DAV: 12 -0.658556168698E+03 -0.13744E-03 0.12768E-04 5824 0.177E-01 0.729E-02
DAV: 13 -0.658556206427E+03 -0.37729E-04 -0.58804E-04 4600 0.725E-02 0.438E-02
DAV: 14 -0.658556211621E+03 -0.51943E-05 -0.88014E-05 4456 0.194E-02
42 F= -.65855621E+03 E0= -.65857365E+03 d E =-.509995E-01
trial-energy change: -0.051000 1 .order -0.050974 -0.077143 -0.024806
step: 0.7725(harm= 0.7725) dis= 0.05029 next Energy= -658.562065 (dE=-0.569E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658554427589E+03 0.17788E-02 -0.52864E+00 3904 0.535E+00 0.529E-01
DAV: 2 -0.658563207616E+03 -0.87800E-02 -0.10584E-01 4584 0.685E-01 0.274E-01
DAV: 3 -0.658562385374E+03 0.82224E-03 -0.23258E-03 4648 0.119E-01 0.167E-01
DAV: 4 -0.658562067708E+03 0.31767E-03 -0.17424E-03 4600 0.118E-01 0.458E-02
DAV: 5 -0.658562075429E+03 -0.77209E-05 -0.41304E-04 4688 0.539E-02 0.380E-02
DAV: 6 -0.658562056621E+03 0.18808E-04 -0.13102E-04 4648 0.344E-02 0.224E-02
DAV: 7 -0.658562038258E+03 0.18363E-04 -0.20125E-05 3984 0.196E-02 0.180E-02
DAV: 8 -0.658562025734E+03 0.12524E-04 -0.10411E-05 3040 0.129E-02 0.167E-02
DAV: 9 -0.658562044856E+03 -0.19122E-04 0.12094E-06 3192 0.136E-02 0.181E-02
DAV: 10 -0.658562073640E+03 -0.28783E-04 -0.94259E-06 4352 0.295E-02 0.178E-02
DAV: 11 -0.658562113181E+03 -0.39541E-04 -0.30051E-05 5704 0.623E-02 0.153E-02
DAV: 12 -0.658562146134E+03 -0.32953E-04 -0.15574E-04 4568 0.390E-02 0.147E-02
DAV: 13 -0.658562166358E+03 -0.20224E-04 0.36840E-06 3816 0.267E-02 0.142E-02
DAV: 14 -0.658562178357E+03 -0.11999E-04 -0.39023E-05 4192 0.156E-02 0.193E-02
DAV: 15 -0.658562182001E+03 -0.36445E-05 -0.11231E-06 2360 0.445E-03
43 F= -.65856218E+03 E0= -.65857997E+03 d E =-.569699E-01
curvature: -2.70 expect dE=-0.332E+00 dE for cont linesearch -0.135E-05
trial: gam= 0.81696 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.718E-03 (trialstep = 0.574E+00)
search vector abs. value= 0.812E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658570926104E+03 -0.87477E-02 -0.22733E+01 3904 0.111E+01 0.109E+00
DAV: 2 -0.658609943108E+03 -0.39017E-01 -0.46695E-01 4616 0.144E+00 0.565E-01
DAV: 3 -0.658606007336E+03 0.39358E-02 -0.10679E-02 4680 0.279E-01 0.347E-01
DAV: 4 -0.658603796457E+03 0.22109E-02 -0.70229E-03 4704 0.287E-01 0.111E-01
DAV: 5 -0.658603653487E+03 0.14297E-03 -0.30940E-03 4696 0.152E-01 0.958E-02
DAV: 6 -0.658603461602E+03 0.19188E-03 -0.69787E-04 4648 0.767E-02 0.561E-02
DAV: 7 -0.658603278931E+03 0.18267E-03 -0.84041E-05 5056 0.619E-02 0.299E-02
DAV: 8 -0.658603147064E+03 0.13187E-03 -0.20145E-04 4952 0.863E-02 0.149E-02
DAV: 9 -0.658603159076E+03 -0.12012E-04 -0.27459E-04 4632 0.414E-02 0.204E-02
DAV: 10 -0.658603157548E+03 0.15286E-05 -0.18011E-05 3000 0.973E-03
44 F= -.65860316E+03 E0= -.65861493E+03 d E =-.409755E-01
trial-energy change: -0.040976 1 .order -0.042398 -0.070911 -0.013884
step: 0.7472(harm= 0.7134) dis= 0.04396 next Energy= -658.605218 (dE=-0.430E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658601638395E+03 0.15207E-02 -0.20794E+00 3904 0.336E+00 0.327E-01
DAV: 2 -0.658605194616E+03 -0.35562E-02 -0.42163E-02 4608 0.432E-01 0.170E-01
DAV: 3 -0.658604854472E+03 0.34014E-03 -0.87546E-04 4672 0.782E-02 0.103E-01
DAV: 4 -0.658604727130E+03 0.12734E-03 -0.74571E-04 4608 0.787E-02 0.281E-02
DAV: 5 -0.658604735151E+03 -0.80210E-05 -0.17328E-04 4568 0.333E-02 0.246E-02
DAV: 6 -0.658604734213E+03 0.93801E-06 -0.50576E-05 4152 0.179E-02
45 F= -.65860473E+03 E0= -.65861641E+03 d E =-.425522E-01
curvature: -2.21 expect dE=-0.316E+00 dE for cont linesearch -0.116E-03
trial: gam= 1.21261 g(F)= 0.143E+00 g(S)= 0.000E+00 ort =-0.654E-02 (trialstep = 0.374E+00)
search vector abs. value= 0.132E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658617024093E+03 -0.12289E-01 -0.15657E+01 3904 0.917E+00 0.848E-01
DAV: 2 -0.658643523533E+03 -0.26499E-01 -0.31200E-01 4616 0.117E+00 0.455E-01
DAV: 3 -0.658641088643E+03 0.24349E-02 -0.59926E-03 4648 0.207E-01 0.278E-01
DAV: 4 -0.658639941747E+03 0.11469E-02 -0.55105E-03 4616 0.234E-01 0.757E-02
DAV: 5 -0.658639994697E+03 -0.52950E-04 -0.18471E-03 4648 0.108E-01 0.753E-02
DAV: 6 -0.658639940155E+03 0.54542E-04 -0.32513E-04 4568 0.465E-02 0.447E-02
DAV: 7 -0.658639881972E+03 0.58183E-04 -0.21743E-05 3984 0.292E-02 0.243E-02
DAV: 8 -0.658639808410E+03 0.73562E-04 -0.44591E-05 4968 0.479E-02 0.155E-02
DAV: 9 -0.658639754511E+03 0.53899E-04 -0.11595E-04 5400 0.509E-02 0.174E-02
DAV: 10 -0.658639717098E+03 0.37413E-04 -0.65431E-05 5088 0.386E-02 0.160E-02
DAV: 11 -0.658639663602E+03 0.53496E-04 0.33510E-05 3952 0.386E-02 0.165E-02
DAV: 12 -0.658639750380E+03 -0.86778E-04 0.78810E-05 5264 0.659E-02 0.187E-02
DAV: 13 -0.658639792600E+03 -0.42220E-04 -0.14391E-04 5024 0.387E-02 0.166E-02
DAV: 14 -0.658639881198E+03 -0.88597E-04 -0.50916E-05 5528 0.708E-02 0.193E-02
DAV: 15 -0.658639282516E+03 0.59868E-03 0.13580E-03 6144 0.296E-01 0.476E-02
DAV: 16 -0.658639512825E+03 -0.23031E-03 -0.97214E-04 4440 0.604E-02 0.391E-02
DAV: 17 -0.658639527840E+03 -0.15015E-04 -0.60951E-05 4504 0.160E-02 0.336E-02
DAV: 18 -0.658639439282E+03 0.88558E-04 0.53162E-05 4272 0.415E-02 0.370E-02
DAV: 19 -0.658639319757E+03 0.11953E-03 -0.59875E-05 5328 0.568E-02 0.434E-02
DAV: 20 -0.658639336167E+03 -0.16410E-04 -0.10406E-04 4216 0.191E-02 0.565E-02
DAV: 21 -0.658639406268E+03 -0.70101E-04 0.19576E-05 4416 0.418E-02 0.452E-02
DAV: 22 -0.658639480865E+03 -0.74598E-04 -0.17055E-04 4944 0.465E-02 0.333E-02
DAV: 23 -0.658639632040E+03 -0.15117E-03 0.16029E-04 5784 0.110E-01 0.169E-02
DAV: 24 -0.658639837522E+03 -0.20548E-03 -0.68704E-04 5928 0.187E-01 0.381E-02
DAV: 25 -0.658640019474E+03 -0.18195E-03 -0.14220E-03 4504 0.741E-02 0.954E-02
DAV: 26 -0.658640030134E+03 -0.10661E-04 -0.17480E-05 3472 0.116E-02 0.899E-02
DAV: 27 -0.658639814775E+03 0.21536E-03 -0.98971E-05 5456 0.895E-02 0.669E-02
DAV: 28 -0.658639704238E+03 0.11054E-03 -0.49067E-04 5104 0.810E-02 0.450E-02
DAV: 29 -0.658639742150E+03 -0.37912E-04 -0.18201E-04 4424 0.289E-02 0.323E-02
DAV: 30 -0.658639776789E+03 -0.34638E-04 -0.68239E-06 3872 0.251E-02 0.336E-02
DAV: 31 -0.658639730146E+03 0.46643E-04 0.12625E-05 3704 0.297E-02 0.326E-02
DAV: 32 -0.658639732648E+03 -0.25020E-05 -0.16684E-05 2944 0.725E-03
46 F= -.65863973E+03 E0= -.65865465E+03 d E =-.349984E-01
trial-energy change: -0.034998 1 .order -0.034544 -0.050588 -0.018499
step: 0.5649(harm= 0.5894) dis= 0.04229 next Energy= -658.644518 (dE=-0.398E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658639179444E+03 0.55070E-03 -0.40852E+00 3904 0.468E+00 0.434E-01
DAV: 2 -0.658645727989E+03 -0.65485E-02 -0.80698E-02 4608 0.602E-01 0.240E-01
DAV: 3 -0.658644736574E+03 0.99142E-03 -0.19310E-03 4656 0.138E-01 0.155E-01
DAV: 4 -0.658643585702E+03 0.11509E-02 -0.68914E-04 5248 0.188E-01 0.658E-02
DAV: 5 -0.658643446035E+03 0.13967E-03 -0.19329E-03 4856 0.129E-01 0.658E-02
DAV: 6 -0.658643407415E+03 0.38620E-04 -0.42304E-04 4512 0.469E-02 0.504E-02
DAV: 7 -0.658643360400E+03 0.47015E-04 -0.85348E-05 4648 0.254E-02 0.273E-02
DAV: 8 -0.658643342654E+03 0.17746E-04 -0.42032E-05 4392 0.212E-02 0.125E-02
DAV: 9 -0.658643341654E+03 0.99987E-06 -0.23093E-05 3064 0.130E-02
47 F= -.65864334E+03 E0= -.65866103E+03 d E =-.386074E-01
curvature: -2.84 expect dE=-0.397E+00 dE for cont linesearch -0.295E-05
trial: gam= 0.78666 g(F)= 0.140E+00 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.412E+00)
search vector abs. value= 0.959E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658662092860E+03 -0.18750E-01 -0.13679E+01 3904 0.855E+00 0.817E-01
DAV: 2 -0.658685870458E+03 -0.23778E-01 -0.28339E-01 4600 0.112E+00 0.436E-01
DAV: 3 -0.658683708732E+03 0.21617E-02 -0.61506E-03 4656 0.202E-01 0.265E-01
DAV: 4 -0.658682744498E+03 0.96423E-03 -0.45935E-03 4608 0.198E-01 0.765E-02
DAV: 5 -0.658682728301E+03 0.16197E-04 -0.12940E-03 4704 0.982E-02 0.668E-02
DAV: 6 -0.658682638159E+03 0.90142E-04 -0.35154E-04 4624 0.591E-02 0.422E-02
DAV: 7 -0.658682546981E+03 0.91178E-04 -0.53934E-05 5184 0.384E-02 0.353E-02
DAV: 8 -0.658682492076E+03 0.54905E-04 -0.41705E-05 4440 0.251E-02 0.342E-02
DAV: 9 -0.658682511854E+03 -0.19778E-04 -0.13937E-05 2840 0.953E-03 0.373E-02
DAV: 10 -0.658682571734E+03 -0.59880E-04 0.47071E-06 3488 0.219E-02 0.382E-02
DAV: 11 -0.658682931139E+03 -0.35941E-03 0.51155E-04 5936 0.169E-01 0.474E-02
DAV: 12 -0.658683495151E+03 -0.56401E-03 -0.14864E-03 4872 0.126E-01 0.988E-02
DAV: 13 -0.658682553560E+03 0.94159E-03 -0.21049E-03 5328 0.237E-01 0.590E-02
DAV: 14 -0.658682671750E+03 -0.11819E-03 -0.95185E-04 4392 0.462E-02 0.350E-02
DAV: 15 -0.658682563796E+03 0.10795E-03 0.11654E-05 4888 0.406E-02 0.405E-02
DAV: 16 -0.658682382745E+03 0.18105E-03 -0.47063E-05 5592 0.606E-02 0.468E-02
DAV: 17 -0.658682336373E+03 0.46372E-04 -0.14668E-04 4536 0.285E-02 0.418E-02
DAV: 18 -0.658682257736E+03 0.78637E-04 0.13751E-05 3440 0.250E-02 0.443E-02
DAV: 19 -0.658682166397E+03 0.91339E-04 -0.33281E-05 4328 0.306E-02 0.441E-02
DAV: 20 -0.658682133702E+03 0.32695E-04 -0.45685E-05 4184 0.178E-02 0.421E-02
DAV: 21 -0.658682140329E+03 -0.66268E-05 -0.34324E-06 2344 0.442E-03
48 F= -.65868214E+03 E0= -.65869664E+03 d E =-.387987E-01
trial-energy change: -0.038799 1 .order -0.038396 -0.057918 -0.018875
step: 0.5950(harm= 0.6113) dis= 0.03840 next Energy= -658.686364 (dE=-0.430E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658682830931E+03 -0.69723E-03 -0.26941E+00 3904 0.380E+00 0.369E-01
DAV: 2 -0.658686901634E+03 -0.40707E-02 -0.55788E-02 4608 0.511E-01 0.203E-01
DAV: 3 -0.658686159387E+03 0.74225E-03 -0.21384E-03 4648 0.133E-01 0.127E-01
DAV: 4 -0.658685546113E+03 0.61327E-03 -0.72713E-04 4728 0.128E-01 0.462E-02
DAV: 5 -0.658685412726E+03 0.13339E-03 -0.71649E-04 5008 0.934E-02 0.405E-02
DAV: 6 -0.658685375750E+03 0.36976E-04 -0.33610E-04 4640 0.509E-02 0.357E-02
DAV: 7 -0.658685320741E+03 0.55009E-04 -0.23204E-05 4320 0.333E-02 0.182E-02
DAV: 8 -0.658685288244E+03 0.32496E-04 -0.38048E-05 4432 0.391E-02 0.793E-03
DAV: 9 -0.658685285537E+03 0.27076E-05 -0.60344E-05 4528 0.278E-02
49 F= -.65868529E+03 E0= -.65869622E+03 d E =-.419439E-01
curvature: -2.07 expect dE=-0.260E+00 dE for cont linesearch -0.120E-05
trial: gam= 0.95261 g(F)= 0.126E+00 g(S)= 0.000E+00 ort = 0.744E-03 (trialstep = 0.431E+00)
search vector abs. value= 0.997E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658698981838E+03 -0.13694E-01 -0.16261E+01 3904 0.935E+00 0.856E-01
DAV: 2 -0.658726806420E+03 -0.27825E-01 -0.32902E-01 4592 0.120E+00 0.464E-01
DAV: 3 -0.658724367975E+03 0.24384E-02 -0.68536E-03 4656 0.215E-01 0.282E-01
DAV: 4 -0.658723280971E+03 0.10870E-02 -0.55710E-03 4624 0.226E-01 0.797E-02
DAV: 5 -0.658723343069E+03 -0.62098E-04 -0.16023E-03 4624 0.103E-01 0.709E-02
DAV: 6 -0.658723315275E+03 0.27794E-04 -0.40734E-04 4544 0.517E-02 0.389E-02
DAV: 7 -0.658723298184E+03 0.17092E-04 -0.28679E-05 3480 0.188E-02 0.213E-02
DAV: 8 -0.658723285253E+03 0.12931E-04 -0.23142E-05 3648 0.216E-02 0.575E-03
DAV: 9 -0.658723282640E+03 0.26129E-05 -0.18627E-05 3304 0.153E-02
50 F= -.65872328E+03 E0= -.65873596E+03 d E =-.379971E-01
trial-energy change: -0.037997 1 .order -0.038035 -0.054545 -0.021524
step: 0.7126(harm= 0.7126) dis= 0.04707 next Energy= -658.730335 (dE=-0.450E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658719868706E+03 0.34165E-02 -0.69149E+00 3904 0.610E+00 0.555E-01
DAV: 2 -0.658731700860E+03 -0.11832E-01 -0.13945E-01 4576 0.783E-01 0.302E-01
DAV: 3 -0.658730647434E+03 0.10534E-02 -0.28037E-03 4664 0.139E-01 0.183E-01
DAV: 4 -0.658730152505E+03 0.49493E-03 -0.24229E-03 4624 0.154E-01 0.532E-02
DAV: 5 -0.658730170355E+03 -0.17850E-04 -0.78799E-04 4640 0.723E-02 0.488E-02
DAV: 6 -0.658730144128E+03 0.26227E-04 -0.17029E-04 4616 0.347E-02 0.277E-02
DAV: 7 -0.658730116010E+03 0.28118E-04 -0.63672E-06 3608 0.215E-02 0.160E-02
DAV: 8 -0.658730080006E+03 0.36004E-04 -0.17649E-05 4288 0.325E-02 0.117E-02
DAV: 9 -0.658730049924E+03 0.30083E-04 -0.43544E-05 5008 0.355E-02 0.122E-02
DAV: 10 -0.658730020896E+03 0.29028E-04 -0.69999E-06 4512 0.320E-02 0.112E-02
DAV: 11 -0.658729929841E+03 0.91055E-04 0.10879E-04 5488 0.706E-02 0.177E-02
DAV: 12 -0.658730030349E+03 -0.10051E-03 0.20533E-04 5688 0.832E-02 0.135E-02
DAV: 13 -0.658730055639E+03 -0.25290E-04 -0.13154E-04 4336 0.258E-02 0.147E-02
DAV: 14 -0.658730144928E+03 -0.89289E-04 0.70214E-05 5712 0.943E-02 0.138E-02
DAV: 15 -0.658730250468E+03 -0.10554E-03 -0.44743E-04 4576 0.603E-02 0.292E-02
DAV: 16 -0.658730170212E+03 0.80256E-04 -0.10861E-04 4608 0.519E-02 0.343E-02
DAV: 17 -0.658730023541E+03 0.14667E-03 -0.18196E-04 5592 0.101E-01 0.330E-02
DAV: 18 -0.658730047315E+03 -0.23774E-04 -0.32306E-04 4408 0.319E-02 0.176E-02
DAV: 19 -0.658730006431E+03 0.40885E-04 0.23653E-05 4416 0.367E-02 0.207E-02
DAV: 20 -0.658729991470E+03 0.14961E-04 -0.64063E-05 4456 0.221E-02 0.165E-02
DAV: 21 -0.658729962441E+03 0.29030E-04 0.14719E-05 3528 0.255E-02 0.197E-02
DAV: 22 -0.658729954529E+03 0.79121E-05 -0.40472E-05 4160 0.153E-02
51 F= -.65872995E+03 E0= -.65874534E+03 d E =-.446690E-01
curvature: -2.81 expect dE=-0.309E+00 dE for cont linesearch -0.210E-04
trial: gam= 0.89026 g(F)= 0.110E+00 g(S)= 0.000E+00 ort =-0.273E-02 (trialstep = 0.488E+00)
search vector abs. value= 0.895E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658732176013E+03 -0.22136E-02 -0.19123E+01 3904 0.102E+01 0.968E-01
DAV: 2 -0.658765812576E+03 -0.33637E-01 -0.39241E-01 4592 0.132E+00 0.507E-01
DAV: 3 -0.658762829432E+03 0.29831E-02 -0.75797E-03 4656 0.231E-01 0.310E-01
DAV: 4 -0.658761634821E+03 0.11946E-02 -0.69491E-03 4608 0.241E-01 0.833E-02
DAV: 5 -0.658761724969E+03 -0.90148E-04 -0.17893E-03 4640 0.105E-01 0.739E-02
DAV: 6 -0.658761710334E+03 0.14635E-04 -0.38879E-04 4544 0.498E-02 0.413E-02
DAV: 7 -0.658761701190E+03 0.91438E-05 -0.34600E-05 3328 0.166E-02
52 F= -.65876170E+03 E0= -.65877672E+03 d E =-.317467E-01
trial-energy change: -0.031747 1 .order -0.031544 -0.052392 -0.010695
step: 0.6083(harm= 0.6127) dis= 0.03715 next Energy= -658.763028 (dE=-0.331E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.658761324011E+03 0.38632E-03 -0.11744E+00 3912 0.253E+00 0.241E-01
DAV: 2 -0.658763399860E+03 -0.20758E-02 -0.24292E-02 4592 0.329E-01 0.125E-01
DAV: 3 -0.658763217152E+03 0.18271E-03 -0.47926E-04 4664 0.578E-02 0.757E-02