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 ClH N
POSCAR found : 5 types and 74 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 0.176215108590E+04 0.17622E+04 -0.98889E+04 3064 0.103E+03
DAV: 2 -0.108414883182E+03 -0.18706E+04 -0.17941E+04 3872 0.242E+02
DAV: 3 -0.399518086684E+03 -0.29110E+03 -0.28650E+03 3432 0.101E+02
DAV: 4 -0.413315273825E+03 -0.13797E+02 -0.13733E+02 3616 0.239E+01
DAV: 5 -0.413813999646E+03 -0.49873E+00 -0.49841E+00 3808 0.411E+00 0.393E+01
DAV: 6 -0.387847158061E+03 0.25967E+02 -0.10957E+02 3760 0.286E+01 0.242E+01
DAV: 7 -0.390507770601E+03 -0.26606E+01 -0.53022E+01 3456 0.128E+01 0.136E+01
DAV: 8 -0.389700624683E+03 0.80715E+00 -0.15833E+01 3688 0.111E+01 0.891E+00
DAV: 9 -0.387798646399E+03 0.19020E+01 -0.30683E+00 3640 0.624E+00 0.548E+00
DAV: 10 -0.387218262201E+03 0.58038E+00 -0.17986E+00 3624 0.342E+00 0.310E+00
DAV: 11 -0.387716055113E+03 -0.49779E+00 -0.59208E+00 3736 0.268E+00 0.654E+00
DAV: 12 -0.387668142787E+03 0.47912E-01 -0.37699E+00 4160 0.292E+00 0.390E+00
DAV: 13 -0.387526111787E+03 0.14203E+00 -0.63846E-01 3408 0.118E+00 0.338E+00
DAV: 14 -0.387307814807E+03 0.21830E+00 -0.65481E-02 3496 0.814E-01 0.313E+00
DAV: 15 -0.387280508729E+03 0.27306E-01 -0.24078E+00 4472 0.120E+00 0.454E+00
DAV: 16 -0.387168297548E+03 0.11221E+00 -0.69250E-01 3392 0.645E-01 0.713E-01
DAV: 17 -0.387199170633E+03 -0.30873E-01 -0.19989E-01 3328 0.362E-01 0.227E+00
DAV: 18 -0.387189458212E+03 0.97124E-02 -0.16021E-02 3400 0.148E-01 0.201E+00
DAV: 19 -0.387172557359E+03 0.16901E-01 -0.13304E-01 4264 0.246E-01 0.539E-01
DAV: 20 -0.387176962848E+03 -0.44055E-02 -0.13303E-02 3280 0.172E-01 0.320E-01
DAV: 21 -0.387178272201E+03 -0.13094E-02 -0.32155E-03 3408 0.873E-02 0.255E-01
DAV: 22 -0.387177785148E+03 0.48705E-03 -0.39186E-04 3192 0.332E-02 0.225E-01
DAV: 23 -0.387176630682E+03 0.11545E-02 -0.16334E-03 3272 0.529E-02 0.298E-01
DAV: 24 -0.387174293043E+03 0.23376E-02 -0.12350E-02 3288 0.133E-01 0.490E-01
DAV: 25 -0.387174225705E+03 0.67338E-04 -0.15486E-02 4040 0.133E-01 0.518E-01
DAV: 26 -0.387177000938E+03 -0.27752E-02 -0.21783E-03 3296 0.864E-02 0.754E-01
DAV: 27 -0.387176383192E+03 0.61775E-03 -0.48755E-04 3736 0.496E-02 0.637E-01
DAV: 28 -0.387175553971E+03 0.82922E-03 -0.49898E-03 4280 0.806E-02 0.969E-02
DAV: 29 -0.387178610862E+03 -0.30569E-02 -0.35067E-03 3472 0.674E-02 0.561E-01
DAV: 30 -0.387177404809E+03 0.12061E-02 -0.11623E-03 3320 0.419E-02 0.301E-01
DAV: 31 -0.387177601327E+03 -0.19652E-03 -0.10990E-03 3624 0.415E-02 0.295E-02
DAV: 32 -0.387178285437E+03 -0.68411E-03 -0.41852E-04 3384 0.337E-02 0.126E-01
DAV: 33 -0.387178384039E+03 -0.98602E-04 -0.49700E-05 3104 0.146E-02 0.141E-01
DAV: 34 -0.387178341926E+03 0.42113E-04 -0.13218E-05 1824 0.619E-03 0.106E-01
DAV: 35 -0.387178406743E+03 -0.64817E-04 -0.12777E-04 2896 0.163E-02 0.189E-02
DAV: 36 -0.387178510686E+03 -0.10394E-03 -0.39320E-05 2720 0.114E-02 0.162E-02
DAV: 37 -0.387178575719E+03 -0.65032E-04 -0.21399E-05 1984 0.598E-03 0.356E-02
DAV: 38 -0.387178601217E+03 -0.25498E-04 -0.12292E-05 1768 0.515E-03 0.193E-02
DAV: 39 -0.387178605696E+03 -0.44794E-05 -0.19995E-06 1664 0.266E-03
1 F= -.38717861E+03 E0= -.38714904E+03 d E =-.387179E+03 mag= 0.0798
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.112E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.112E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.386935917827E+03 0.24268E+00 -0.12443E+02 2960 0.270E+01 0.720E+00
DAV: 2 -0.389305605221E+03 -0.23697E+01 -0.27544E+01 3456 0.587E+00 0.590E+00
DAV: 3 -0.387564163196E+03 0.17414E+01 -0.21682E+00 3408 0.333E+00 0.453E+00
DAV: 4 -0.387767023839E+03 -0.20286E+00 -0.91687E+00 3520 0.203E+00 0.566E+00
DAV: 5 -0.387375488374E+03 0.39154E+00 -0.11165E-01 3456 0.141E+00 0.365E+00
DAV: 6 -0.387478259134E+03 -0.10277E+00 -0.41508E+00 3448 0.115E+00 0.524E+00
DAV: 7 -0.387267781467E+03 0.21048E+00 -0.61932E-01 3472 0.767E-01 0.540E-01
DAV: 8 -0.387276066646E+03 -0.82852E-02 -0.29270E-02 3264 0.330E-01 0.829E-01
DAV: 9 -0.387282548242E+03 -0.64816E-02 -0.60458E-02 3464 0.144E-01 0.161E+00
DAV: 10 -0.387275622933E+03 0.69253E-02 -0.35766E-02 3360 0.107E-01 0.915E-01
DAV: 11 -0.387273542129E+03 0.20808E-02 -0.97265E-03 3792 0.151E-01 0.209E-01
DAV: 12 -0.387275636381E+03 -0.20943E-02 -0.11600E-02 3608 0.122E-01 0.592E-01
DAV: 13 -0.387273742426E+03 0.18940E-02 -0.51966E-03 3328 0.711E-02 0.834E-02
DAV: 14 -0.387274127006E+03 -0.38458E-03 -0.92951E-04 3440 0.314E-02 0.252E-01
DAV: 15 -0.387276260300E+03 -0.21333E-02 -0.26310E-03 3248 0.404E-02 0.682E-01
DAV: 16 -0.387274386249E+03 0.18741E-02 -0.28412E-03 3344 0.524E-02 0.328E-01
DAV: 17 -0.387274067933E+03 0.31832E-03 -0.28574E-03 3496 0.425E-02 0.691E-02
DAV: 18 -0.387274219511E+03 -0.15158E-03 -0.13633E-04 3472 0.298E-02 0.558E-02
DAV: 19 -0.387274271799E+03 -0.52288E-04 -0.86709E-05 3192 0.166E-02 0.233E-02
DAV: 20 -0.387274457770E+03 -0.18597E-03 -0.43272E-04 2616 0.135E-02 0.143E-01
DAV: 21 -0.387274418616E+03 0.39154E-04 -0.91944E-05 2640 0.109E-02 0.849E-02
DAV: 22 -0.387274413507E+03 0.51090E-05 -0.18396E-05 1848 0.555E-03
2 F= -.38727441E+03 E0= -.38724403E+03 d E =-.958078E-01 mag= 0.0979
trial-energy change: -0.095808 1 .order -0.043723 -1.118375 1.030929
step: 0.5562(harm= 0.5203) dis= 0.03349 next Energy= -387.498608 (dE=-0.320E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387438188961E+03 -0.16377E+00 -0.24644E+01 2960 0.120E+01 0.298E+00
DAV: 2 -0.388418343213E+03 -0.98015E+00 -0.10438E+01 3448 0.265E+00 0.591E+00
DAV: 3 -0.387523849747E+03 0.89449E+00 -0.38497E-01 3656 0.191E+00 0.142E+00
DAV: 4 -0.387537390449E+03 -0.13541E-01 -0.58316E-01 3528 0.123E+00 0.191E+00
DAV: 5 -0.387519259615E+03 0.18131E-01 -0.58315E-01 3520 0.823E-01 0.200E+00
DAV: 6 -0.387526464274E+03 -0.72047E-02 -0.38018E-01 3472 0.315E-01 0.263E+00
DAV: 7 -0.387513578099E+03 0.12886E-01 -0.50750E-02 3432 0.171E-01 0.215E+00
DAV: 8 -0.387507639785E+03 0.59383E-02 -0.35541E-01 3544 0.322E-01 0.172E+00
DAV: 9 -0.387505185802E+03 0.24540E-02 -0.28170E-01 3344 0.252E-01 0.147E+00
DAV: 10 -0.387494807422E+03 0.10378E-01 -0.53220E-02 3304 0.140E-01 0.229E-01
DAV: 11 -0.387496402339E+03 -0.15949E-02 -0.10002E-02 3288 0.614E-02 0.448E-01
DAV: 12 -0.387495313600E+03 0.10887E-02 -0.38050E-03 3384 0.479E-02 0.569E-02
DAV: 13 -0.387495544265E+03 -0.23066E-03 -0.70278E-04 3376 0.251E-02 0.153E-01
DAV: 14 -0.387495530558E+03 0.13706E-04 -0.23874E-04 3168 0.183E-02 0.142E-01
DAV: 15 -0.387495516971E+03 0.13587E-04 -0.72033E-04 3232 0.247E-02 0.134E-01
DAV: 16 -0.387495414811E+03 0.10216E-03 -0.28777E-04 3448 0.185E-02 0.594E-02
DAV: 17 -0.387495436744E+03 -0.21933E-04 -0.11644E-04 3408 0.230E-02 0.479E-02
DAV: 18 -0.387495435748E+03 0.99549E-06 -0.22416E-05 2280 0.102E-02
3 F= -.38749544E+03 E0= -.38746480E+03 d E =-.316830E+00 mag= 0.1258
curvature: -0.26 expect dE=-0.668E-01 dE for cont linesearch -0.496E-05
trial: gam= 0.22681 g(F)= 0.258E+00 g(S)= 0.000E+00 ort = 0.463E-02 (trialstep = 0.911E+00)
search vector abs. value= 0.318E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387501797302E+03 -0.63606E-02 -0.26707E+01 2960 0.129E+01 0.314E+00
DAV: 2 -0.388226712332E+03 -0.72492E+00 -0.69992E+00 3416 0.284E+00 0.439E+00
DAV: 3 -0.387589169655E+03 0.63754E+00 -0.97460E-01 3472 0.158E+00 0.110E+00
DAV: 4 -0.387620897008E+03 -0.31727E-01 -0.44048E-01 3448 0.110E+00 0.243E+00
DAV: 5 -0.387577023380E+03 0.43874E-01 -0.33682E-01 3712 0.577E-01 0.153E+00
DAV: 6 -0.387596954376E+03 -0.19931E-01 -0.73102E-02 3496 0.259E-01 0.253E+00
DAV: 7 -0.387570726595E+03 0.26228E-01 -0.10233E-01 3456 0.207E-01 0.124E+00
DAV: 8 -0.387576084892E+03 -0.53583E-02 -0.17597E-01 3408 0.290E-01 0.139E+00
DAV: 9 -0.387567722786E+03 0.83621E-02 -0.17512E-02 3440 0.196E-01 0.357E-01
DAV: 10 -0.387569468966E+03 -0.17462E-02 -0.32302E-03 3416 0.103E-01 0.586E-01
DAV: 11 -0.387567770924E+03 0.16980E-02 -0.66762E-03 3720 0.697E-02 0.928E-02
DAV: 12 -0.387568130628E+03 -0.35970E-03 -0.50889E-04 3376 0.380E-02 0.118E-01
DAV: 13 -0.387568126921E+03 0.37068E-05 -0.45726E-05 3000 0.119E-02
4 F= -.38756813E+03 E0= -.38753889E+03 d E =-.726912E-01 mag= 0.1314
trial-energy change: -0.072691 1 .order -0.069289 -0.236320 0.097742
step: 0.6559(harm= 0.6446) dis= 0.03267 next Energy= -387.581749 (dE=-0.863E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387577269112E+03 -0.91385E-02 -0.20990E+00 2960 0.361E+00 0.894E-01
DAV: 2 -0.387764314817E+03 -0.18705E+00 -0.14588E+00 3464 0.869E-01 0.517E+00
DAV: 3 -0.387574553863E+03 0.18976E+00 -0.82155E-01 3576 0.593E-01 0.621E-01
DAV: 4 -0.387588351798E+03 -0.13798E-01 -0.35058E-02 3464 0.304E-01 0.125E+00
DAV: 5 -0.387584937279E+03 0.34145E-02 -0.32193E-03 3424 0.975E-02 0.869E-01
DAV: 6 -0.387580576386E+03 0.43609E-02 -0.67591E-03 3952 0.175E-01 0.188E-01
DAV: 7 -0.387580873093E+03 -0.29671E-03 -0.47259E-03 3272 0.116E-01 0.166E-01
DAV: 8 -0.387580577753E+03 0.29534E-03 -0.84374E-04 3488 0.502E-02 0.121E-01
DAV: 9 -0.387580291099E+03 0.28665E-03 -0.28374E-04 3344 0.243E-02 0.126E-01
DAV: 10 -0.387580499167E+03 -0.20807E-03 -0.10139E-04 3000 0.132E-02 0.121E-01
DAV: 11 -0.387581312706E+03 -0.81354E-03 -0.20433E-03 3232 0.524E-02 0.116E-01
DAV: 12 -0.387581529583E+03 -0.21688E-03 -0.12839E-02 3312 0.104E-01 0.100E-01
DAV: 13 -0.387581517995E+03 0.11588E-04 -0.94002E-04 3288 0.476E-02 0.779E-02
DAV: 14 -0.387581510132E+03 0.78624E-05 -0.23367E-04 3440 0.293E-02 0.294E-02
DAV: 15 -0.387581480973E+03 0.29159E-04 -0.15303E-04 3120 0.142E-02 0.306E-02
DAV: 16 -0.387581439629E+03 0.41344E-04 -0.68782E-05 3008 0.130E-02 0.239E-02
DAV: 17 -0.387581411417E+03 0.28211E-04 -0.56755E-05 2888 0.943E-03 0.227E-02
DAV: 18 -0.387581387314E+03 0.24103E-04 -0.72797E-05 2648 0.914E-03 0.241E-02
DAV: 19 -0.387581387412E+03 -0.97973E-07 -0.87130E-06 1760 0.429E-03
5 F= -.38758139E+03 E0= -.38755211E+03 d E =-.859517E-01 mag= 0.2018
curvature: -0.39 expect dE=-0.627E-01 dE for cont linesearch -0.478E-07
trial: gam= 0.54608 g(F)= 0.159E+00 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.860E+00)
search vector abs. value= 0.254E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387595362269E+03 -0.13975E-01 -0.21513E+01 2960 0.114E+01 0.210E+00
DAV: 2 -0.387827400048E+03 -0.23204E+00 -0.20676E+00 3384 0.224E+00 0.493E+00
DAV: 3 -0.387780910201E+03 0.46490E-01 -0.22857E+00 3480 0.109E+00 0.371E+00
DAV: 4 -0.387672778916E+03 0.10813E+00 -0.17034E-01 3456 0.503E-01 0.863E-01
DAV: 5 -0.387663360226E+03 0.94187E-02 -0.39075E-02 3472 0.471E-01 0.488E-01
DAV: 6 -0.387683622949E+03 -0.20263E-01 -0.56041E-02 3360 0.210E-01 0.229E+00
DAV: 7 -0.387658702750E+03 0.24920E-01 -0.41463E-02 3360 0.184E-01 0.505E-01
DAV: 8 -0.387662359265E+03 -0.36565E-02 -0.24407E-03 3384 0.132E-01 0.213E-01
DAV: 9 -0.387662818469E+03 -0.45920E-03 -0.32344E-03 3440 0.113E-01 0.115E-01
DAV: 10 -0.387662828496E+03 -0.10027E-04 -0.54072E-04 3416 0.471E-02 0.644E-02
DAV: 11 -0.387662798927E+03 0.29569E-04 -0.28333E-04 3336 0.267E-02 0.547E-02
DAV: 12 -0.387662789034E+03 0.98938E-05 -0.28648E-05 2464 0.962E-03
6 F= -.38766279E+03 E0= -.38763583E+03 d E =-.814016E-01 mag= 0.2070
trial-energy change: -0.081402 1 .order -0.080891 -0.136933 -0.024849
step: 1.0447(harm= 1.0509) dis= 0.04476 next Energy= -387.665460 (dE=-0.841E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387662408674E+03 0.39025E-03 -0.99143E-01 2960 0.244E+00 0.444E-01
DAV: 2 -0.387670826687E+03 -0.84180E-02 -0.55274E-02 3376 0.471E-01 0.966E-01
DAV: 3 -0.387672269562E+03 -0.14429E-02 -0.89137E-02 3496 0.209E-01 0.113E+00
DAV: 4 -0.387675649970E+03 -0.33804E-02 -0.45904E-02 3496 0.108E-01 0.164E+00
DAV: 5 -0.387663299792E+03 0.12350E-01 -0.14301E-02 3448 0.941E-02 0.222E-01
DAV: 6 -0.387665176675E+03 -0.18769E-02 -0.29857E-03 3408 0.123E-01 0.120E-01
DAV: 7 -0.387664852451E+03 0.32422E-03 -0.17607E-03 3216 0.793E-02 0.121E-01
DAV: 8 -0.387664551738E+03 0.30071E-03 -0.45167E-04 3544 0.348E-02 0.113E-01
DAV: 9 -0.387664558122E+03 -0.63834E-05 -0.14735E-05 2264 0.794E-03
7 F= -.38766456E+03 E0= -.38763861E+03 d E =-.831707E-01 mag= 0.1840
curvature: -0.84 expect dE=-0.172E+00 dE for cont linesearch -0.146E-06
trial: gam= 1.26807 g(F)= 0.205E+00 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.615E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387697810508E+03 -0.33259E-01 -0.86563E+00 2944 0.710E+00 0.122E+00
DAV: 2 -0.387843958244E+03 -0.14615E+00 -0.12152E+00 3424 0.139E+00 0.448E+00
DAV: 3 -0.387731593570E+03 0.11236E+00 -0.93303E-01 3472 0.666E-01 0.165E+00
DAV: 4 -0.387726283112E+03 0.53105E-02 -0.10809E-01 3464 0.275E-01 0.114E+00
DAV: 5 -0.387727426171E+03 -0.11431E-02 -0.27441E-03 3288 0.106E-01 0.129E+00
DAV: 6 -0.387720795085E+03 0.66311E-02 -0.24810E-03 3648 0.905E-02 0.764E-01
DAV: 7 -0.387717957781E+03 0.28373E-02 -0.88405E-03 3464 0.182E-01 0.337E-01
DAV: 8 -0.387716071197E+03 0.18866E-02 -0.51767E-03 3264 0.140E-01 0.196E-01
DAV: 9 -0.387714589343E+03 0.14819E-02 -0.10090E-03 3664 0.733E-02 0.173E-01
DAV: 10 -0.387712058513E+03 0.25308E-02 -0.11840E-03 3360 0.690E-02 0.147E-01
DAV: 11 -0.387710527195E+03 0.15313E-02 -0.58267E-04 3552 0.369E-02 0.115E-01
DAV: 12 -0.387710119899E+03 0.40730E-03 -0.48721E-04 3432 0.361E-02 0.918E-02
DAV: 13 -0.387710398835E+03 -0.27894E-03 -0.70784E-04 3288 0.303E-02 0.788E-02
DAV: 14 -0.387712124927E+03 -0.17261E-02 -0.13685E-03 3280 0.384E-02 0.755E-02
DAV: 15 -0.387714756951E+03 -0.26320E-02 -0.23328E-03 3408 0.484E-02 0.776E-02
DAV: 16 -0.387714489361E+03 0.26759E-03 -0.94882E-05 3080 0.153E-02 0.779E-02
DAV: 17 -0.387714393004E+03 0.96356E-04 -0.50838E-06 2048 0.342E-03 0.780E-02
DAV: 18 -0.387713527666E+03 0.86534E-03 -0.27219E-04 3120 0.183E-02 0.797E-02
DAV: 19 -0.387708215486E+03 0.53122E-02 -0.80305E-03 3264 0.918E-02 0.110E-01
DAV: 20 -0.387702228496E+03 0.59870E-02 -0.10713E-02 3408 0.114E-01 0.169E-01
DAV: 21 -0.387702632992E+03 -0.40450E-03 -0.43485E-04 3280 0.346E-02 0.191E-01
DAV: 22 -0.387702775593E+03 -0.14260E-03 -0.29912E-05 2560 0.794E-03 0.193E-01
DAV: 23 -0.387704666758E+03 -0.18912E-02 -0.13603E-03 3216 0.439E-02 0.186E-01
DAV: 24 -0.387711826333E+03 -0.71596E-02 -0.33727E-02 3304 0.204E-01 0.137E-01
DAV: 25 -0.387712565144E+03 -0.73881E-03 -0.18750E-03 3432 0.667E-02 0.135E-01
DAV: 26 -0.387712699696E+03 -0.13455E-03 -0.56713E-05 3192 0.132E-02 0.137E-01
DAV: 27 -0.387712081012E+03 0.61868E-03 -0.62113E-04 3152 0.261E-02 0.138E-01
DAV: 28 -0.387711785247E+03 0.29576E-03 -0.52773E-03 3256 0.768E-02 0.154E-01
DAV: 29 -0.387713601678E+03 -0.18164E-02 -0.34783E-03 3504 0.739E-02 0.184E-01
DAV: 30 -0.387714049534E+03 -0.44786E-03 -0.10828E-03 3504 0.375E-02 0.191E-01
DAV: 31 -0.387719578328E+03 -0.55288E-02 -0.53549E-03 3264 0.855E-02 0.324E-01
DAV: 32 -0.387723206378E+03 -0.36281E-02 -0.45824E-03 3464 0.787E-02 0.424E-01
DAV: 33 -0.387723307707E+03 -0.10133E-03 -0.24619E-03 3432 0.607E-02 0.428E-01
DAV: 34 -0.387723309821E+03 -0.21139E-05 -0.10998E-04 3176 0.175E-02 0.417E-01
DAV: 35 -0.387723304571E+03 0.52500E-05 -0.56495E-06 2104 0.373E-03
8 F= -.38772330E+03 E0= -.38770154E+03 d E =-.587464E-01 mag= 0.2467
trial-energy change: -0.058746 1 .order -0.056001 -0.076294 -0.035708
step: 0.5717(harm= 0.6973) dis= 0.04034 next Energy= -387.733404 (dE=-0.688E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387729586223E+03 -0.62764E-02 -0.25319E+00 2976 0.385E+00 0.765E-01
DAV: 2 -0.387755268519E+03 -0.25682E-01 -0.15573E-01 3408 0.784E-01 0.182E+00
DAV: 3 -0.387752971763E+03 0.22968E-02 -0.36155E-01 3488 0.374E-01 0.163E+00
DAV: 4 -0.387741255284E+03 0.11716E-01 -0.80467E-02 3408 0.181E-01 0.100E+00
DAV: 5 -0.387739912892E+03 0.13424E-02 -0.12349E-03 3392 0.683E-02 0.766E-01
DAV: 6 -0.387737938165E+03 0.19747E-02 -0.47560E-03 3568 0.123E-01 0.223E-01
DAV: 7 -0.387738444376E+03 -0.50621E-03 -0.20211E-03 3416 0.117E-01 0.150E-01
DAV: 8 -0.387738276312E+03 0.16806E-03 -0.13376E-03 3488 0.750E-02 0.109E-01
DAV: 9 -0.387737893114E+03 0.38320E-03 -0.53954E-04 3408 0.432E-02 0.836E-02
DAV: 10 -0.387737483519E+03 0.40960E-03 -0.37699E-04 3488 0.284E-02 0.705E-02
DAV: 11 -0.387737134988E+03 0.34853E-03 -0.19940E-04 3320 0.176E-02 0.685E-02
DAV: 12 -0.387736808068E+03 0.32692E-03 -0.23602E-04 3304 0.183E-02 0.682E-02
DAV: 13 -0.387736644283E+03 0.16379E-03 -0.10850E-04 3224 0.116E-02 0.686E-02
DAV: 14 -0.387736739719E+03 -0.95436E-04 -0.15924E-04 3024 0.146E-02 0.692E-02
DAV: 15 -0.387736701016E+03 0.38703E-04 -0.93168E-05 2848 0.110E-02 0.692E-02
DAV: 16 -0.387737087043E+03 -0.38603E-03 -0.43747E-04 3192 0.254E-02 0.685E-02
DAV: 17 -0.387737088994E+03 -0.19508E-05 -0.14845E-02 3288 0.120E-01 0.713E-02
DAV: 18 -0.387737148292E+03 -0.59298E-04 -0.48813E-04 3344 0.334E-02 0.919E-02
DAV: 19 -0.387737687050E+03 -0.53876E-03 -0.59450E-04 3168 0.264E-02 0.116E-01
DAV: 20 -0.387739327539E+03 -0.16405E-02 -0.10556E-02 3272 0.114E-01 0.233E-01
DAV: 21 -0.387740577564E+03 -0.12500E-02 -0.15715E-03 3240 0.662E-02 0.386E-01
DAV: 22 -0.387741266036E+03 -0.68847E-03 -0.12175E-03 3336 0.469E-02 0.528E-01
DAV: 23 -0.387740969895E+03 0.29614E-03 -0.64076E-03 3304 0.816E-02 0.686E-01
DAV: 24 -0.387740508711E+03 0.46118E-03 -0.45474E-03 3488 0.684E-02 0.745E-01
DAV: 25 -0.387740138068E+03 0.37064E-03 -0.13948E-03 3448 0.386E-02 0.721E-01
DAV: 26 -0.387739755980E+03 0.38209E-03 -0.11746E-03 3392 0.353E-02 0.714E-01
DAV: 27 -0.387739549726E+03 0.20625E-03 -0.39463E-04 3432 0.209E-02 0.709E-01
DAV: 28 -0.387739459250E+03 0.90476E-04 -0.70257E-05 3008 0.921E-03 0.711E-01
DAV: 29 -0.387739473807E+03 -0.14557E-04 -0.36955E-06 1752 0.331E-03 0.707E-01
DAV: 30 -0.387739419231E+03 0.54576E-04 -0.22598E-05 1920 0.567E-03 0.713E-01
DAV: 31 -0.387739587433E+03 -0.16820E-03 -0.27257E-04 3056 0.198E-02 0.688E-01
DAV: 32 -0.387740196114E+03 -0.60868E-03 -0.44808E-03 3288 0.793E-02 0.590E-01
DAV: 33 -0.387741242408E+03 -0.10463E-02 -0.14311E-02 3360 0.121E-01 0.492E-01
DAV: 34 -0.387742520098E+03 -0.12777E-02 -0.13109E-02 3512 0.109E-01 0.452E-01
DAV: 35 -0.387741947740E+03 0.57236E-03 -0.25435E-03 3136 0.583E-02 0.485E-01
DAV: 36 -0.387741883085E+03 0.64655E-04 -0.95607E-05 3320 0.116E-02 0.468E-01
DAV: 37 -0.387741737291E+03 0.14579E-03 -0.14128E-04 3056 0.117E-02 0.467E-01
DAV: 38 -0.387741648979E+03 0.88313E-04 -0.69335E-05 2912 0.859E-03 0.461E-01
DAV: 39 -0.387741210314E+03 0.43866E-03 -0.16421E-03 3160 0.388E-02 0.437E-01
DAV: 40 -0.387740741264E+03 0.46905E-03 -0.21853E-03 3432 0.517E-02 0.330E-01
DAV: 41 -0.387740160924E+03 0.58034E-03 -0.31840E-03 3360 0.636E-02 0.251E-01
DAV: 42 -0.387739722709E+03 0.43821E-03 -0.21104E-03 3496 0.474E-02 0.238E-01
DAV: 43 -0.387739606127E+03 0.11658E-03 -0.19781E-04 3632 0.162E-02 0.231E-01
DAV: 44 -0.387739615402E+03 -0.92744E-05 -0.43358E-06 1824 0.336E-03
9 F= -.38773962E+03 E0= -.38771350E+03 d E =-.750573E-01 mag= 0.0561
curvature: -0.89 expect dE=-0.750E-01 dE for cont linesearch -0.169E-02
ZBRENT: increasing intervall
opt : 0.9732 next Energy= -387.728417 (dE=-0.639E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387702170531E+03 0.37436E-01 -0.10112E+01 2944 0.770E+00 0.135E+00
DAV: 2 -0.387852952866E+03 -0.15078E+00 -0.11999E+00 3424 0.153E+00 0.443E+00
DAV: 3 -0.387751196805E+03 0.10176E+00 -0.12672E+00 3456 0.720E-01 0.202E+00
DAV: 4 -0.387731621735E+03 0.19575E-01 -0.12235E-01 3424 0.307E-01 0.387E-01
DAV: 5 -0.387732698271E+03 -0.10765E-02 -0.15428E-02 3488 0.246E-01 0.862E-01
DAV: 6 -0.387732565175E+03 0.13310E-03 -0.13523E-03 3344 0.754E-02 0.866E-01
DAV: 7 -0.387732374166E+03 0.19101E-03 -0.56264E-05 3168 0.164E-02 0.863E-01
DAV: 8 -0.387732690958E+03 -0.31679E-03 -0.90409E-04 3328 0.705E-02 0.892E-01
DAV: 9 -0.387730788786E+03 0.19022E-02 -0.53408E-03 3384 0.139E-01 0.686E-01
DAV: 10 -0.387734942030E+03 -0.41532E-02 -0.66183E-02 3408 0.585E-01 0.126E+00
DAV: 11 -0.387738126668E+03 -0.31846E-02 -0.12496E-02 3400 0.247E-01 0.151E+00
DAV: 12 -0.387737717794E+03 0.40887E-03 -0.50633E-04 3448 0.567E-02 0.149E+00
DAV: 13 -0.387735998222E+03 0.17196E-02 -0.11430E-03 3312 0.804E-02 0.133E+00
DAV: 14 -0.387731468635E+03 0.45296E-02 -0.12121E-02 3320 0.249E-01 0.789E-01
DAV: 15 -0.387730298599E+03 0.11700E-02 -0.66096E-03 3624 0.172E-01 0.456E-01
DAV: 16 -0.387730443492E+03 -0.14489E-03 -0.23401E-04 3656 0.407E-02 0.512E-01
DAV: 17 -0.387730706804E+03 -0.26331E-03 -0.51525E-04 3456 0.621E-02 0.605E-01
DAV: 18 -0.387730573620E+03 0.13318E-03 -0.11823E-04 3264 0.223E-02 0.596E-01
DAV: 19 -0.387730531139E+03 0.42481E-04 -0.81432E-06 1824 0.495E-03 0.590E-01
DAV: 20 -0.387730548655E+03 -0.17515E-04 -0.14576E-06 1664 0.247E-03 0.592E-01
DAV: 21 -0.387730362298E+03 0.18636E-03 -0.61185E-05 2704 0.106E-02 0.574E-01
DAV: 22 -0.387730716658E+03 -0.35436E-03 -0.24836E-04 3144 0.218E-02 0.615E-01
DAV: 23 -0.387730878748E+03 -0.16209E-03 -0.10173E-04 3424 0.181E-02 0.644E-01
DAV: 24 -0.387730795356E+03 0.83392E-04 -0.48212E-05 2368 0.918E-03 0.635E-01
DAV: 25 -0.387730799329E+03 -0.39730E-05 -0.22644E-06 1648 0.288E-03
10 F= -.38773080E+03 E0= -.38770077E+03 d E =-.662412E-01 mag= 0.0163
curvature: 5.89 expect dE= 0.164E+01 dE for cont linesearch 0.942E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6746 next Energy= -387.741375 (dE=-0.768E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387731950871E+03 -0.11555E-02 -0.56005E+00 2944 0.572E+00 0.880E-01
DAV: 2 -0.387824114719E+03 -0.92164E-01 -0.62291E-01 3440 0.121E+00 0.323E+00
DAV: 3 -0.387752840765E+03 0.71274E-01 -0.48523E-01 3456 0.523E-01 0.172E+00
DAV: 4 -0.387792812324E+03 -0.39972E-01 -0.43091E-02 3472 0.159E-01 0.316E+00
DAV: 5 -0.387734211653E+03 0.58601E-01 -0.14673E-01 3464 0.266E-01 0.644E-01
DAV: 6 -0.387742720903E+03 -0.85092E-02 -0.10205E-02 3480 0.227E-01 0.423E-01
DAV: 7 -0.387742895555E+03 -0.17465E-03 -0.79660E-03 3416 0.202E-01 0.457E-01
DAV: 8 -0.387741775641E+03 0.11199E-02 -0.35422E-03 3272 0.105E-01 0.106E-01
DAV: 9 -0.387741844348E+03 -0.68707E-04 -0.71618E-04 3472 0.662E-02 0.110E-01
DAV: 10 -0.387741626544E+03 0.21780E-03 -0.37497E-04 3392 0.328E-02 0.648E-02
DAV: 11 -0.387741543782E+03 0.82762E-04 -0.97635E-05 3200 0.157E-02 0.629E-02
DAV: 12 -0.387741544037E+03 -0.25431E-06 -0.55482E-06 1768 0.525E-03
11 F= -.38774154E+03 E0= -.38771228E+03 d E =-.769859E-01 mag= -0.0575
curvature: -0.11 expect dE=-0.119E-01 dE for cont linesearch -0.118E-05
trial: gam= 0.47768 g(F)= 0.108E+00 g(S)= 0.000E+00 ort = 0.257E-02 (trialstep = 0.432E+00)
search vector abs. value= 0.251E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387766267374E+03 -0.24724E-01 -0.35990E+00 2944 0.470E+00 0.783E-01
DAV: 2 -0.387779065506E+03 -0.12798E-01 -0.14919E-01 3400 0.825E-01 0.325E-01
DAV: 3 -0.387782779232E+03 -0.37137E-02 -0.13412E-02 3488 0.185E-01 0.107E+00
DAV: 4 -0.387780430070E+03 0.23492E-02 -0.14922E-03 3280 0.770E-02 0.822E-01
DAV: 5 -0.387777871754E+03 0.25583E-02 -0.13110E-02 3496 0.599E-02 0.372E-01
DAV: 6 -0.387777283618E+03 0.58814E-03 -0.28607E-03 3520 0.121E-01 0.189E-01
DAV: 7 -0.387776988679E+03 0.29494E-03 -0.24763E-03 3448 0.980E-02 0.105E-01
DAV: 8 -0.387776799377E+03 0.18930E-03 -0.87178E-04 3392 0.573E-02 0.858E-02
DAV: 9 -0.387776624496E+03 0.17488E-03 -0.54453E-04 3296 0.419E-02 0.816E-02
DAV: 10 -0.387776562038E+03 0.62458E-04 -0.16981E-04 3520 0.209E-02 0.816E-02
DAV: 11 -0.387776558160E+03 0.38778E-05 -0.36154E-06 1760 0.402E-03
12 F= -.38777656E+03 E0= -.38774544E+03 d E =-.350141E-01 mag= -0.1565
trial-energy change: -0.035014 1 .order -0.036235 -0.047111 -0.025359
step: 0.9349(harm= 0.9349) dis= 0.05501 next Energy= -387.792562 (dE=-0.510E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387776160160E+03 0.40188E-03 -0.48996E+00 2944 0.548E+00 0.910E-01
DAV: 2 -0.387793934514E+03 -0.17774E-01 -0.20409E-01 3400 0.960E-01 0.401E-01
DAV: 3 -0.387806034510E+03 -0.12100E-01 -0.63661E-02 3512 0.227E-01 0.165E+00
DAV: 4 -0.387802065968E+03 0.39685E-02 -0.23431E-02 3464 0.120E-01 0.156E+00
DAV: 5 -0.387791039216E+03 0.11027E-01 -0.20399E-02 3512 0.724E-02 0.376E-01
DAV: 6 -0.387791452695E+03 -0.41348E-03 -0.33466E-03 3512 0.133E-01 0.179E-01
DAV: 7 -0.387791477664E+03 -0.24968E-04 -0.32926E-03 3464 0.121E-01 0.126E-01
DAV: 8 -0.387791208887E+03 0.26878E-03 -0.13550E-03 3392 0.704E-02 0.107E-01
DAV: 9 -0.387791044168E+03 0.16472E-03 -0.67011E-04 3344 0.418E-02 0.105E-01
DAV: 10 -0.387791004680E+03 0.39488E-04 -0.11304E-04 3544 0.175E-02 0.104E-01
DAV: 11 -0.387791017419E+03 -0.12740E-04 -0.79326E-06 1816 0.479E-03 0.103E-01
DAV: 12 -0.387791120477E+03 -0.10306E-03 -0.41811E-04 3120 0.255E-02 0.102E-01
DAV: 13 -0.387791685286E+03 -0.56481E-03 -0.18810E-02 3256 0.142E-01 0.110E-01
DAV: 14 -0.387792098219E+03 -0.41293E-03 -0.13125E-02 3488 0.109E-01 0.990E-02
DAV: 15 -0.387792382147E+03 -0.28393E-03 -0.11346E-02 3352 0.121E-01 0.783E-02
DAV: 16 -0.387792244701E+03 0.13745E-03 -0.87205E-03 3488 0.973E-02 0.832E-02
DAV: 17 -0.387792312032E+03 -0.67332E-04 -0.30984E-04 3208 0.292E-02 0.882E-02
DAV: 18 -0.387792369124E+03 -0.57091E-04 -0.26452E-04 3184 0.185E-02 0.855E-02
DAV: 19 -0.387792443242E+03 -0.74118E-04 -0.23355E-03 3256 0.498E-02 0.798E-02
DAV: 20 -0.387792345311E+03 0.97931E-04 -0.27525E-02 3288 0.164E-01 0.996E-02
DAV: 21 -0.387792460554E+03 -0.11524E-03 -0.53718E-03 3664 0.731E-02 0.140E-01
DAV: 22 -0.387792495479E+03 -0.34924E-04 -0.46364E-03 3200 0.664E-02 0.134E-01
DAV: 23 -0.387792034780E+03 0.46070E-03 -0.50558E-02 3280 0.217E-01 0.118E-01
DAV: 24 -0.387790154711E+03 0.18801E-02 -0.34606E-02 3472 0.186E-01 0.152E-01
DAV: 25 -0.387791949095E+03 -0.17944E-02 -0.15078E-02 3152 0.139E-01 0.117E-01
DAV: 26 -0.387793260990E+03 -0.13119E-02 -0.48529E-02 3304 0.216E-01 0.756E-02
DAV: 27 -0.387794656440E+03 -0.13955E-02 -0.34368E-02 3504 0.173E-01 0.123E-01
DAV: 28 -0.387795852910E+03 -0.11965E-02 -0.62072E-03 3672 0.771E-02 0.148E-01
DAV: 29 -0.387795950678E+03 -0.97768E-04 -0.12746E-04 3192 0.185E-02 0.151E-01
DAV: 30 -0.387795954847E+03 -0.41692E-05 -0.64680E-06 2120 0.386E-03
13 F= -.38779595E+03 E0= -.38776406E+03 d E =-.544108E-01 mag= -0.3641
curvature: -1.07 expect dE=-0.125E+00 dE for cont linesearch -0.354E-04
trial: gam= 1.06817 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.288E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.409E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387811398226E+03 -0.15448E-01 -0.33654E+00 2944 0.458E+00 0.790E-01
DAV: 2 -0.387827534689E+03 -0.16136E-01 -0.16448E-01 3408 0.839E-01 0.724E-01
DAV: 3 -0.387869905954E+03 -0.42371E-01 -0.31289E-01 3656 0.323E-01 0.265E+00
DAV: 4 -0.387822395552E+03 0.47510E-01 -0.12002E-01 3568 0.269E-01 0.304E-01
DAV: 5 -0.387830352115E+03 -0.79566E-02 -0.96875E-03 3424 0.913E-02 0.124E+00
DAV: 6 -0.387823784353E+03 0.65678E-02 -0.14232E-02 3336 0.983E-02 0.184E-01
DAV: 7 -0.387824784859E+03 -0.10005E-02 -0.16845E-03 3376 0.771E-02 0.111E-01
DAV: 8 -0.387824608530E+03 0.17633E-03 -0.85826E-04 3416 0.547E-02 0.972E-02
DAV: 9 -0.387824364404E+03 0.24413E-03 -0.64780E-04 3352 0.367E-02 0.101E-01
DAV: 10 -0.387824308670E+03 0.55734E-04 -0.64916E-05 3408 0.127E-02 0.100E-01
DAV: 11 -0.387824431807E+03 -0.12314E-03 -0.11237E-04 3072 0.147E-02 0.102E-01
DAV: 12 -0.387824713102E+03 -0.28129E-03 -0.17068E-03 3272 0.479E-02 0.971E-02
DAV: 13 -0.387824472242E+03 0.24086E-03 -0.10883E-02 3304 0.103E-01 0.106E-01
DAV: 14 -0.387823527085E+03 0.94516E-03 -0.50683E-03 3544 0.739E-02 0.817E-02
DAV: 15 -0.387821363479E+03 0.21636E-02 -0.13245E-02 3336 0.105E-01 0.853E-02
DAV: 16 -0.387820473695E+03 0.88978E-03 -0.29724E-03 3744 0.554E-02 0.757E-02
DAV: 17 -0.387820151645E+03 0.32205E-03 -0.40944E-04 3528 0.225E-02 0.758E-02
DAV: 18 -0.387819909024E+03 0.24262E-03 -0.31078E-04 3288 0.188E-02 0.733E-02
DAV: 19 -0.387820351900E+03 -0.44288E-03 -0.10689E-03 3168 0.330E-02 0.780E-02
DAV: 20 -0.387820182839E+03 0.16906E-03 -0.12986E-04 2952 0.138E-02 0.785E-02
DAV: 21 -0.387820083617E+03 0.99222E-04 -0.17856E-04 3080 0.147E-02 0.814E-02
DAV: 22 -0.387822045559E+03 -0.19619E-02 -0.11200E-02 3264 0.106E-01 0.107E-01
DAV: 23 -0.387824644519E+03 -0.25990E-02 -0.10100E-01 3304 0.279E-01 0.191E-01
DAV: 24 -0.387823325288E+03 0.13192E-02 -0.38722E-02 3136 0.199E-01 0.207E-01
DAV: 25 -0.387823358472E+03 -0.33184E-04 -0.60614E-04 3216 0.360E-02 0.169E-01
DAV: 26 -0.387821663624E+03 0.16948E-02 -0.31730E-02 3232 0.160E-01 0.157E-01
DAV: 27 -0.387818862951E+03 0.28007E-02 -0.47876E-02 3424 0.211E-01 0.191E-01
DAV: 28 -0.387819922510E+03 -0.10596E-02 -0.48015E-03 3184 0.890E-02 0.169E-01
DAV: 29 -0.387821446459E+03 -0.15239E-02 -0.12908E-02 3264 0.114E-01 0.129E-01
DAV: 30 -0.387822848901E+03 -0.14024E-02 -0.16819E-02 3440 0.123E-01 0.127E-01
DAV: 31 -0.387824121760E+03 -0.12729E-02 -0.15976E-02 3424 0.113E-01 0.164E-01
DAV: 32 -0.387824020072E+03 0.10169E-03 -0.57459E-04 3152 0.363E-02 0.178E-01
DAV: 33 -0.387823287166E+03 0.73291E-03 -0.51685E-03 3248 0.667E-02 0.148E-01
DAV: 34 -0.387821940936E+03 0.13462E-02 -0.21577E-02 3296 0.137E-01 0.126E-01
DAV: 35 -0.387821097067E+03 0.84387E-03 -0.10574E-02 3520 0.101E-01 0.151E-01
DAV: 36 -0.387820798824E+03 0.29824E-03 -0.13545E-03 3792 0.385E-02 0.175E-01
DAV: 37 -0.387820803512E+03 -0.46878E-05 -0.23122E-05 2448 0.786E-03
14 F= -.38782080E+03 E0= -.38779166E+03 d E =-.248487E-01 mag= 0.1321
trial-energy change: -0.024849 1 .order -0.027251 -0.039037 -0.015466
step: 0.5407(harm= 0.5407) dis= 0.04228 next Energy= -387.828280 (dE=-0.323E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387820706305E+03 0.92520E-04 -0.14508E+00 2944 0.300E+00 0.523E-01
DAV: 2 -0.387827041631E+03 -0.63353E-02 -0.67825E-02 3408 0.554E-01 0.322E-01
DAV: 3 -0.387841283192E+03 -0.14242E-01 -0.58887E-02 3584 0.208E-01 0.166E+00
DAV: 4 -0.387826885583E+03 0.14398E-01 -0.52841E-02 3504 0.153E-01 0.641E-01
DAV: 5 -0.387826482763E+03 0.40282E-03 -0.99728E-04 3408 0.465E-02 0.326E-01
DAV: 6 -0.387826120835E+03 0.36193E-03 -0.88608E-04 3280 0.555E-02 0.118E-01
DAV: 7 -0.387825804030E+03 0.31680E-03 -0.11460E-03 3424 0.639E-02 0.736E-02
DAV: 8 -0.387825569822E+03 0.23421E-03 -0.40208E-04 3544 0.357E-02 0.638E-02
DAV: 9 -0.387825375264E+03 0.19456E-03 -0.17070E-04 3464 0.238E-02 0.634E-02
DAV: 10 -0.387825272070E+03 0.10319E-03 -0.62464E-05 3144 0.108E-02 0.635E-02
DAV: 11 -0.387825267735E+03 0.43348E-05 -0.26628E-06 1752 0.316E-03
15 F= -.38782527E+03 E0= -.38779451E+03 d E =-.293129E-01 mag= 0.0655
curvature: -0.92 expect dE=-0.688E-01 dE for cont linesearch -0.170E-06
trial: gam= 0.70363 g(F)= 0.745E-01 g(S)= 0.000E+00 ort =-0.274E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.276E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387842263615E+03 -0.16992E-01 -0.24796E+00 2944 0.369E+00 0.729E-01
DAV: 2 -0.387970592268E+03 -0.12833E+00 -0.85039E-01 3448 0.783E-01 0.443E+00
DAV: 3 -0.387844607691E+03 0.12598E+00 -0.48574E-01 3504 0.494E-01 0.578E-01
DAV: 4 -0.387861420491E+03 -0.16813E-01 -0.27666E-02 3376 0.156E-01 0.171E+00
DAV: 5 -0.387846488695E+03 0.14932E-01 -0.12522E-02 3336 0.904E-02 0.250E-01
DAV: 6 -0.387847966259E+03 -0.14776E-02 -0.25860E-03 3472 0.112E-01 0.145E-01
DAV: 7 -0.387847835184E+03 0.13107E-03 -0.19305E-03 3528 0.986E-02 0.104E-01
DAV: 8 -0.387847590653E+03 0.24453E-03 -0.65154E-04 3344 0.488E-02 0.773E-02
DAV: 9 -0.387847429658E+03 0.16100E-03 -0.43027E-04 3384 0.297E-02 0.710E-02
DAV: 10 -0.387847395078E+03 0.34580E-04 -0.19959E-04 3400 0.160E-02 0.732E-02
DAV: 11 -0.387847395365E+03 -0.28715E-06 -0.56230E-06 1816 0.476E-03
16 F= -.38784740E+03 E0= -.38781564E+03 d E =-.221276E-01 mag= -0.0401
trial-energy change: -0.022128 1 .order -0.023152 -0.027444 -0.018859
step: 1.1808(harm= 1.1808) dis= 0.07901 next Energy= -387.869135 (dE=-0.439E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387837979663E+03 0.94154E-02 -0.11971E+01 2944 0.812E+00 0.163E+00
DAV: 2 -0.388358523182E+03 -0.52054E+00 -0.44469E+00 3480 0.178E+00 0.565E+00
DAV: 3 -0.387864104418E+03 0.49442E+00 -0.82545E-01 3528 0.113E+00 0.781E-01
DAV: 4 -0.387875234115E+03 -0.11130E-01 -0.70314E-02 3448 0.371E-01 0.117E+00
DAV: 5 -0.387879407719E+03 -0.41736E-02 -0.40652E-03 3304 0.120E-01 0.154E+00
DAV: 6 -0.387867679791E+03 0.11728E-01 -0.22827E-02 3576 0.148E-01 0.417E-01
DAV: 7 -0.387867624855E+03 0.54936E-04 -0.56712E-03 3448 0.156E-01 0.193E-01
DAV: 8 -0.387867783643E+03 -0.15879E-03 -0.26363E-03 3384 0.105E-01 0.172E-01
DAV: 9 -0.387867617816E+03 0.16583E-03 -0.16191E-03 3368 0.519E-02 0.120E-01
DAV: 10 -0.387867619323E+03 -0.15063E-05 -0.85962E-04 3456 0.392E-02 0.140E-01
DAV: 11 -0.387867538296E+03 0.81027E-04 -0.49630E-04 3304 0.278E-02 0.954E-02
DAV: 12 -0.387867535433E+03 0.28628E-05 -0.80503E-05 3176 0.118E-02
17 F= -.38786754E+03 E0= -.38783540E+03 d E =-.422677E-01 mag= -0.1843
curvature: -2.20 expect dE=-0.232E+00 dE for cont linesearch -0.453E-05
trial: gam= 1.35437 g(F)= 0.106E+00 g(S)= 0.000E+00 ort =-0.755E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.611E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387883957482E+03 -0.16419E-01 -0.18800E+00 2944 0.317E+00 0.645E-01
DAV: 2 -0.388002895910E+03 -0.11894E+00 -0.75337E-01 3456 0.711E-01 0.433E+00
DAV: 3 -0.387883273058E+03 0.11962E+00 -0.49578E-01 3512 0.469E-01 0.369E-01
DAV: 4 -0.387888353561E+03 -0.50805E-02 -0.65605E-03 3376 0.149E-01 0.214E-01
DAV: 5 -0.387889017161E+03 -0.66360E-03 -0.37589E-03 3424 0.832E-02 0.668E-01
DAV: 6 -0.387888002808E+03 0.10144E-02 -0.20311E-03 3504 0.446E-02 0.233E-01
DAV: 7 -0.387888142095E+03 -0.13929E-03 -0.21660E-03 3400 0.828E-02 0.123E-01
DAV: 8 -0.387887900703E+03 0.24139E-03 -0.94276E-04 3368 0.560E-02 0.109E-01
DAV: 9 -0.387887746357E+03 0.15435E-03 -0.51219E-04 3360 0.321E-02 0.109E-01
DAV: 10 -0.387887694739E+03 0.51618E-04 -0.11052E-04 3328 0.130E-02 0.110E-01
DAV: 11 -0.387887858517E+03 -0.16378E-03 -0.10998E-03 3096 0.339E-02 0.109E-01
DAV: 12 -0.387888159272E+03 -0.30076E-03 -0.82847E-03 3288 0.862E-02 0.102E-01
DAV: 13 -0.387888611666E+03 -0.45239E-03 -0.25977E-02 3360 0.141E-01 0.951E-02
DAV: 14 -0.387889065344E+03 -0.45368E-03 -0.13037E-02 3496 0.114E-01 0.746E-02
DAV: 15 -0.387888776683E+03 0.28866E-03 -0.32218E-02 3328 0.178E-01 0.115E-01
DAV: 16 -0.387889038676E+03 -0.26199E-03 -0.16148E-03 3208 0.603E-02 0.112E-01
DAV: 17 -0.387889115869E+03 -0.77193E-04 -0.78464E-04 3248 0.318E-02 0.104E-01
DAV: 18 -0.387889239678E+03 -0.12381E-03 -0.46660E-03 3264 0.736E-02 0.120E-01
DAV: 19 -0.387889424881E+03 -0.18520E-03 -0.17240E-02 3336 0.128E-01 0.153E-01
DAV: 20 -0.387890088382E+03 -0.66350E-03 -0.42078E-02 3376 0.173E-01 0.218E-01
DAV: 21 -0.387889831623E+03 0.25676E-03 -0.93863E-03 3104 0.100E-01 0.231E-01
DAV: 22 -0.387889582282E+03 0.24934E-03 -0.54993E-03 3352 0.669E-02 0.210E-01
DAV: 23 -0.387889190853E+03 0.39143E-03 -0.19448E-02 3304 0.129E-01 0.176E-01
DAV: 24 -0.387887704093E+03 0.14868E-02 -0.41194E-02 3352 0.198E-01 0.170E-01
DAV: 25 -0.387887722312E+03 -0.18220E-04 -0.14130E-03 3400 0.561E-02 0.151E-01
DAV: 26 -0.387887701383E+03 0.20929E-04 -0.10834E-04 3448 0.153E-02 0.167E-01
DAV: 27 -0.387887361294E+03 0.34009E-03 -0.54403E-04 3328 0.270E-02 0.191E-01
DAV: 28 -0.387887256898E+03 0.10440E-03 -0.72324E-05 3160 0.107E-02 0.184E-01
DAV: 29 -0.387887190222E+03 0.66676E-04 -0.28007E-05 2488 0.136E-02 0.201E-01
DAV: 30 -0.387887379377E+03 -0.18916E-03 -0.39207E-04 3568 0.517E-02 0.177E-01
DAV: 31 -0.387887031782E+03 0.34760E-03 -0.10728E-03 3296 0.521E-02 0.237E-01
DAV: 32 -0.387886944506E+03 0.87276E-04 -0.12482E-04 3776 0.194E-02 0.278E-01
DAV: 33 -0.387886936680E+03 0.78261E-05 -0.88902E-06 1816 0.613E-03
18 F= -.38788694E+03 E0= -.38786088E+03 d E =-.194012E-01 mag= 0.4170
trial-energy change: -0.019401 1 .order -0.020559 -0.025198 -0.015920
step: 0.6535(harm= 0.6535) dis= 0.07125 next Energy= -387.901753 (dE=-0.342E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387888240101E+03 -0.12956E-02 -0.55522E+00 2944 0.544E+00 0.101E+00
DAV: 2 -0.388049229212E+03 -0.16099E+00 -0.12467E+00 3400 0.109E+00 0.473E+00
DAV: 3 -0.387903308210E+03 0.14592E+00 -0.66072E-01 3496 0.616E-01 0.978E-01
DAV: 4 -0.387904221308E+03 -0.91310E-03 -0.19684E-02 3456 0.263E-01 0.284E-01
DAV: 5 -0.387906360125E+03 -0.21388E-02 -0.62633E-03 3392 0.144E-01 0.767E-01
DAV: 6 -0.387905215047E+03 0.11451E-02 -0.84110E-04 3328 0.624E-02 0.613E-01
DAV: 7 -0.387903527954E+03 0.16871E-02 -0.18125E-03 3416 0.890E-02 0.319E-01
DAV: 8 -0.387902435033E+03 0.10929E-02 -0.20982E-03 3424 0.869E-02 0.154E-01
DAV: 9 -0.387902140866E+03 0.29417E-03 -0.73585E-04 3480 0.596E-02 0.112E-01
DAV: 10 -0.387901685591E+03 0.45528E-03 -0.49800E-04 3456 0.487E-02 0.916E-02
DAV: 11 -0.387901330512E+03 0.35508E-03 -0.37769E-04 3456 0.334E-02 0.824E-02
DAV: 12 -0.387901024217E+03 0.30630E-03 -0.19734E-04 3312 0.186E-02 0.785E-02
DAV: 13 -0.387900366194E+03 0.65802E-03 -0.14973E-03 3320 0.459E-02 0.736E-02
DAV: 14 -0.387900450600E+03 -0.84406E-04 -0.24699E-04 3680 0.194E-02 0.740E-02
DAV: 15 -0.387900452225E+03 -0.16244E-05 -0.16166E-03 3280 0.431E-02 0.735E-02
DAV: 16 -0.387900966570E+03 -0.51435E-03 -0.13124E-02 3312 0.110E-01 0.768E-02
DAV: 17 -0.387901310171E+03 -0.34360E-03 -0.29328E-03 3592 0.525E-02 0.795E-02
DAV: 18 -0.387901073545E+03 0.23663E-03 -0.10721E-03 3144 0.361E-02 0.866E-02
DAV: 19 -0.387900637627E+03 0.43592E-03 -0.14414E-02 3256 0.110E-01 0.101E-01
DAV: 20 -0.387898932874E+03 0.17048E-02 -0.35410E-02 3328 0.182E-01 0.123E-01
DAV: 21 -0.387899964038E+03 -0.10312E-02 -0.10375E-02 3096 0.117E-01 0.974E-02
DAV: 22 -0.387901038700E+03 -0.10747E-02 -0.15888E-02 3320 0.132E-01 0.763E-02
DAV: 23 -0.387902936172E+03 -0.18975E-02 -0.54507E-02 3352 0.209E-01 0.105E-01
DAV: 24 -0.387905384411E+03 -0.24482E-02 -0.38598E-02 3488 0.172E-01 0.176E-01
DAV: 25 -0.387903244435E+03 0.21400E-02 -0.58225E-02 3144 0.219E-01 0.178E-01
DAV: 26 -0.387904238444E+03 -0.99401E-03 -0.22891E-03 3416 0.567E-02 0.145E-01
DAV: 27 -0.387903925836E+03 0.31261E-03 -0.29509E-02 3264 0.154E-01 0.148E-01
DAV: 28 -0.387902743053E+03 0.11828E-02 -0.50914E-02 3376 0.219E-01 0.178E-01
DAV: 29 -0.387902309579E+03 0.43347E-03 -0.38134E-03 3800 0.727E-02 0.191E-01
DAV: 30 -0.387902326818E+03 -0.17239E-04 -0.53011E-05 3024 0.117E-02 0.191E-01
DAV: 31 -0.387902402640E+03 -0.75822E-04 -0.15529E-05 1976 0.482E-03 0.189E-01
DAV: 32 -0.387902653294E+03 -0.25065E-03 -0.18519E-04 3112 0.148E-02 0.180E-01
DAV: 33 -0.387903657569E+03 -0.10043E-02 -0.45136E-03 3232 0.693E-02 0.147E-01
DAV: 34 -0.387905391811E+03 -0.17342E-02 -0.23876E-02 3288 0.150E-01 0.111E-01
DAV: 35 -0.387906712071E+03 -0.13203E-02 -0.22963E-02 3504 0.136E-01 0.106E-01
DAV: 36 -0.387906505439E+03 0.20663E-03 -0.15978E-03 3096 0.507E-02 0.976E-02
DAV: 37 -0.387905916835E+03 0.58860E-03 -0.58856E-03 3280 0.703E-02 0.944E-02
DAV: 38 -0.387905550322E+03 0.36651E-03 -0.23550E-03 3504 0.453E-02 0.970E-02
DAV: 39 -0.387905551006E+03 -0.68423E-06 -0.48302E-05 3064 0.116E-02
19 F= -.38790555E+03 E0= -.38787473E+03 d E =-.380156E-01 mag= 0.0511
curvature: -1.91 expect dE=-0.117E+00 dE for cont linesearch -0.973E-04
trial: gam= 0.49387 g(F)= 0.614E-01 g(S)= 0.000E+00 ort = 0.558E-02 (trialstep = 0.323E+00)
search vector abs. value= 0.216E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387919333149E+03 -0.13783E-01 -0.14000E+00 2944 0.275E+00 0.491E-01
DAV: 2 -0.387928411565E+03 -0.90784E-02 -0.65385E-02 3360 0.477E-01 0.925E-01
DAV: 3 -0.387932790127E+03 -0.43786E-02 -0.13113E-01 3488 0.210E-01 0.124E+00
DAV: 4 -0.387924146186E+03 0.86439E-02 -0.43774E-02 3424 0.136E-01 0.417E-01
DAV: 5 -0.387924742412E+03 -0.59623E-03 -0.53836E-04 3360 0.456E-02 0.460E-01
DAV: 6 -0.387924672005E+03 0.70407E-04 -0.24345E-05 2512 0.130E-02 0.454E-01
DAV: 7 -0.387924328994E+03 0.34301E-03 -0.13253E-03 3456 0.938E-02 0.313E-01
DAV: 8 -0.387924156850E+03 0.17214E-03 -0.16544E-03 3640 0.992E-02 0.201E-01
DAV: 9 -0.387924258530E+03 -0.10168E-03 -0.77620E-04 3384 0.537E-02 0.207E-01
DAV: 10 -0.387923997776E+03 0.26075E-03 -0.41897E-04 3416 0.486E-02 0.160E-01
DAV: 11 -0.387923900867E+03 0.96910E-04 -0.23153E-04 3424 0.314E-02 0.122E-01
DAV: 12 -0.387923864746E+03 0.36121E-04 -0.20316E-05 1904 0.745E-03 0.117E-01
DAV: 13 -0.387923812587E+03 0.52158E-04 -0.27922E-05 2224 0.724E-03 0.113E-01
DAV: 14 -0.387923917207E+03 -0.10462E-03 -0.14147E-04 2968 0.133E-02 0.116E-01
DAV: 15 -0.387924101979E+03 -0.18477E-03 -0.87043E-04 3192 0.289E-02 0.117E-01
DAV: 16 -0.387924210075E+03 -0.10810E-03 -0.16865E-03 3376 0.400E-02 0.111E-01
DAV: 17 -0.387924090427E+03 0.11965E-03 -0.22832E-03 3392 0.508E-02 0.948E-02
DAV: 18 -0.387923923703E+03 0.16672E-03 -0.11751E-03 3424 0.354E-02 0.997E-02
DAV: 19 -0.387924004156E+03 -0.80454E-04 -0.19247E-04 3056 0.174E-02 0.983E-02
DAV: 20 -0.387924103668E+03 -0.99511E-04 -0.37348E-04 3184 0.199E-02 0.942E-02
DAV: 21 -0.387924447692E+03 -0.34402E-03 -0.13088E-02 3288 0.110E-01 0.874E-02
DAV: 22 -0.387924759532E+03 -0.31184E-03 -0.93120E-03 3480 0.875E-02 0.903E-02
DAV: 23 -0.387924523894E+03 0.23564E-03 -0.63089E-03 3152 0.771E-02 0.102E-01
DAV: 24 -0.387923662337E+03 0.86156E-03 -0.27361E-02 3288 0.160E-01 0.923E-02
DAV: 25 -0.387919866533E+03 0.37958E-02 -0.56723E-02 3360 0.240E-01 0.154E-01
DAV: 26 -0.387923167765E+03 -0.33012E-02 -0.30087E-02 3120 0.196E-01 0.893E-02
DAV: 27 -0.387923503049E+03 -0.33528E-03 -0.15620E-03 3456 0.542E-02 0.775E-02
DAV: 28 -0.387924578059E+03 -0.10750E-02 -0.21660E-02 3248 0.145E-01 0.589E-02
DAV: 29 -0.387925658348E+03 -0.10803E-02 -0.24507E-02 3464 0.142E-01 0.807E-02
DAV: 30 -0.387926534789E+03 -0.87644E-03 -0.76825E-03 3536 0.781E-02 0.111E-01
DAV: 31 -0.387926161444E+03 0.37335E-03 -0.15759E-03 3136 0.416E-02 0.120E-01
DAV: 32 -0.387925800242E+03 0.36120E-03 -0.13746E-03 3248 0.332E-02 0.114E-01
DAV: 33 -0.387924776722E+03 0.10235E-02 -0.14952E-02 3264 0.107E-01 0.109E-01
DAV: 34 -0.387923681106E+03 0.10956E-02 -0.20396E-02 3408 0.133E-01 0.103E-01
DAV: 35 -0.387924356564E+03 -0.67546E-03 -0.64210E-03 3088 0.875E-02 0.767E-02
DAV: 36 -0.387925218611E+03 -0.86205E-03 -0.12659E-02 3312 0.103E-01 0.804E-02
DAV: 37 -0.387925451881E+03 -0.23327E-03 -0.10056E-03 3664 0.336E-02 0.983E-02
DAV: 38 -0.387925736610E+03 -0.28473E-03 -0.96338E-04 3152 0.269E-02 0.101E-01
DAV: 39 -0.387925704201E+03 0.32409E-04 -0.35701E-05 2592 0.891E-03 0.105E-01
DAV: 40 -0.387925662615E+03 0.41586E-04 -0.18074E-05 1784 0.436E-03 0.105E-01
DAV: 41 -0.387925670667E+03 -0.80521E-05 -0.12229E-06 1664 0.167E-03
20 F= -.38792567E+03 E0= -.38789320E+03 d E =-.201197E-01 mag= -0.1865
trial-energy change: -0.020120 1 .order -0.017539 -0.020719 -0.014360
step: 1.0530(harm= 1.0530) dis= 0.07134 next Energy= -387.939305 (dE=-0.338E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387922225569E+03 0.34370E-02 -0.71659E+00 2944 0.621E+00 0.113E+00
DAV: 2 -0.387989555280E+03 -0.67330E-01 -0.48709E-01 3376 0.111E+00 0.290E+00
DAV: 3 -0.387969715531E+03 0.19840E-01 -0.83975E-01 3488 0.509E-01 0.212E+00
DAV: 4 -0.387942271326E+03 0.27444E-01 -0.80113E-02 3368 0.254E-01 0.292E-01
DAV: 5 -0.387946768399E+03 -0.44971E-02 -0.21143E-02 3496 0.225E-01 0.102E+00
DAV: 6 -0.387944609480E+03 0.21589E-02 -0.26675E-03 3352 0.102E-01 0.703E-01
DAV: 7 -0.387942407241E+03 0.22022E-02 -0.62363E-03 3608 0.137E-01 0.200E-01
DAV: 8 -0.387942520801E+03 -0.11356E-03 -0.25047E-03 3312 0.933E-02 0.110E-01
DAV: 9 -0.387942379041E+03 0.14176E-03 -0.54062E-04 3568 0.416E-02 0.986E-02
DAV: 10 -0.387942087863E+03 0.29118E-03 -0.50516E-04 3336 0.371E-02 0.884E-02
DAV: 11 -0.387942012184E+03 0.75679E-04 -0.67378E-05 3368 0.132E-02 0.889E-02
DAV: 12 -0.387942063946E+03 -0.51762E-04 -0.18529E-05 1976 0.664E-03 0.894E-02
DAV: 13 -0.387942251171E+03 -0.18723E-03 -0.43673E-04 3248 0.274E-02 0.896E-02
DAV: 14 -0.387942427692E+03 -0.17652E-03 -0.67408E-03 3304 0.841E-02 0.988E-02
DAV: 15 -0.387941416835E+03 0.10109E-02 -0.10920E-02 3416 0.975E-02 0.880E-02
DAV: 16 -0.387940710124E+03 0.70671E-03 -0.25099E-03 3624 0.613E-02 0.646E-02
DAV: 17 -0.387939183688E+03 0.15264E-02 -0.75664E-03 3312 0.854E-02 0.628E-02
DAV: 18 -0.387937709919E+03 0.14738E-02 -0.55300E-03 3504 0.738E-02 0.632E-02
DAV: 19 -0.387939010894E+03 -0.13010E-02 -0.34885E-03 3184 0.646E-02 0.641E-02
DAV: 20 -0.387939553573E+03 -0.54268E-03 -0.90708E-04 3440 0.307E-02 0.591E-02
DAV: 21 -0.387942164573E+03 -0.26110E-02 -0.33314E-02 3304 0.169E-01 0.809E-02
DAV: 22 -0.387942372522E+03 -0.20795E-03 -0.10949E-03 3360 0.469E-02 0.872E-02
DAV: 23 -0.387942309759E+03 0.62763E-04 -0.81698E-05 2928 0.136E-02 0.819E-02
DAV: 24 -0.387942373645E+03 -0.63886E-04 -0.40833E-05 2408 0.864E-03 0.827E-02
DAV: 25 -0.387942274046E+03 0.99599E-04 -0.16771E-04 3040 0.155E-02 0.976E-02
DAV: 26 -0.387941491216E+03 0.78283E-03 -0.61173E-03 3280 0.755E-02 0.178E-01
DAV: 27 -0.387940447813E+03 0.10434E-02 -0.10656E-02 3360 0.994E-02 0.299E-01
DAV: 28 -0.387939957404E+03 0.49041E-03 -0.21675E-03 3672 0.460E-02 0.302E-01
DAV: 29 -0.387939981098E+03 -0.23694E-04 -0.42830E-05 2936 0.110E-02 0.292E-01
DAV: 30 -0.387940195489E+03 -0.21439E-03 -0.26278E-04 3152 0.169E-02 0.302E-01
DAV: 31 -0.387940218004E+03 -0.22515E-04 -0.12918E-05 1888 0.539E-03 0.305E-01
DAV: 32 -0.387939761184E+03 0.45682E-03 -0.17059E-03 3232 0.396E-02 0.312E-01
DAV: 33 -0.387939412103E+03 0.34908E-03 -0.94834E-04 3408 0.294E-02 0.318E-01
DAV: 34 -0.387939577225E+03 -0.16512E-03 -0.18852E-04 2992 0.157E-02 0.305E-01
DAV: 35 -0.387940032188E+03 -0.45496E-03 -0.15834E-03 3264 0.389E-02 0.267E-01
DAV: 36 -0.387940852193E+03 -0.82000E-03 -0.61357E-03 3320 0.739E-02 0.216E-01
DAV: 37 -0.387943094562E+03 -0.22424E-02 -0.55691E-02 3296 0.204E-01 0.147E-01
DAV: 38 -0.387941298893E+03 0.17957E-02 -0.38667E-02 3120 0.183E-01 0.238E-01
DAV: 39 -0.387941944656E+03 -0.64576E-03 -0.24911E-03 3136 0.568E-02 0.226E-01
DAV: 40 -0.387941752317E+03 0.19234E-03 -0.69052E-04 3192 0.258E-02 0.243E-01
DAV: 41 -0.387941370765E+03 0.38155E-03 -0.21979E-03 3312 0.425E-02 0.237E-01
DAV: 42 -0.387941124886E+03 0.24588E-03 -0.94526E-04 3432 0.282E-02 0.228E-01
DAV: 43 -0.387940925879E+03 0.19901E-03 -0.58010E-04 3240 0.224E-02 0.223E-01
DAV: 44 -0.387940522569E+03 0.40331E-03 -0.21114E-03 3320 0.427E-02 0.221E-01
DAV: 45 -0.387940575523E+03 -0.52954E-04 -0.81530E-05 3008 0.136E-02 0.210E-01
DAV: 46 -0.387940359641E+03 0.21588E-03 -0.56570E-04 3168 0.228E-02 0.213E-01
DAV: 47 -0.387941358071E+03 -0.99843E-03 -0.14373E-02 3200 0.114E-01 0.190E-01
DAV: 48 -0.387942069947E+03 -0.71188E-03 -0.73168E-03 3496 0.780E-02 0.209E-01
DAV: 49 -0.387943104290E+03 -0.10343E-02 -0.11925E-02 3336 0.942E-02 0.234E-01
DAV: 50 -0.387942717050E+03 0.38724E-03 -0.19393E-03 3032 0.485E-02 0.240E-01
DAV: 51 -0.387941827388E+03 0.88966E-03 -0.96496E-03 3264 0.882E-02 0.204E-01
DAV: 52 -0.387940595233E+03 0.12322E-02 -0.20737E-02 3352 0.135E-01 0.144E-01
DAV: 53 -0.387938482645E+03 0.21126E-02 -0.32667E-02 3368 0.176E-01 0.138E-01
DAV: 54 -0.387939026637E+03 -0.54399E-03 -0.16929E-03 3192 0.609E-02 0.117E-01
DAV: 55 -0.387939069714E+03 -0.43076E-04 -0.38365E-05 2824 0.871E-03 0.116E-01
DAV: 56 -0.387939035381E+03 0.34332E-04 -0.85129E-06 1976 0.390E-03 0.117E-01
DAV: 57 -0.387939305751E+03 -0.27037E-03 -0.38876E-04 3080 0.207E-02 0.113E-01
DAV: 58 -0.387939656126E+03 -0.35038E-03 -0.82130E-04 3224 0.286E-02 0.109E-01
DAV: 59 -0.387940470648E+03 -0.81452E-03 -0.60855E-03 3288 0.767E-02 0.101E-01
DAV: 60 -0.387941237353E+03 -0.76670E-03 -0.79588E-03 3440 0.849E-02 0.114E-01
DAV: 61 -0.387941919628E+03 -0.68228E-03 -0.65666E-03 3408 0.742E-02 0.132E-01
DAV: 62 -0.387942660683E+03 -0.74106E-03 -0.67404E-03 3440 0.714E-02 0.159E-01
DAV: 63 -0.387943128561E+03 -0.46788E-03 -0.21087E-03 3544 0.416E-02 0.182E-01
DAV: 64 -0.387943098044E+03 0.30517E-04 -0.58931E-05 2944 0.120E-02 0.189E-01
DAV: 65 -0.387943137158E+03 -0.39114E-04 -0.15622E-05 1880 0.415E-03 0.190E-01
DAV: 66 -0.387942798000E+03 0.33916E-03 -0.10366E-03 3088 0.289E-02 0.185E-01
DAV: 67 -0.387942466770E+03 0.33123E-03 -0.12687E-03 3344 0.329E-02 0.158E-01
DAV: 68 -0.387941672975E+03 0.79380E-03 -0.77617E-03 3304 0.791E-02 0.134E-01
DAV: 69 -0.387941249487E+03 0.42349E-03 -0.31668E-03 3568 0.533E-02 0.105E-01
DAV: 70 -0.387940474066E+03 0.77542E-03 -0.76527E-03 3336 0.816E-02 0.976E-02
DAV: 71 -0.387939751620E+03 0.72245E-03 -0.55196E-03 3488 0.716E-02 0.969E-02
DAV: 72 -0.387936714913E+03 0.30367E-02 -0.28954E-02 3304 0.173E-01 0.167E-01
DAV: 73 -0.387937323870E+03 -0.60896E-03 -0.12805E-03 3256 0.551E-02 0.164E-01
DAV: 74 -0.387937476819E+03 -0.15295E-03 -0.61068E-05 3056 0.100E-02 0.160E-01
DAV: 75 -0.387937522223E+03 -0.45404E-04 -0.55853E-06 1864 0.325E-03 0.158E-01
DAV: 76 -0.387937535901E+03 -0.13677E-04 -0.10139E-06 1664 0.162E-03 0.157E-01
DAV: 77 -0.387938014083E+03 -0.47818E-03 -0.55679E-04 3112 0.246E-02 0.144E-01
DAV: 78 -0.387937084284E+03 0.92980E-03 -0.19066E-03 3224 0.462E-02 0.164E-01
DAV: 79 -0.387936557342E+03 0.52694E-03 -0.60774E-04 3416 0.258E-02 0.179E-01
DAV: 80 -0.387936757174E+03 -0.19983E-03 -0.80660E-05 2920 0.115E-02 0.176E-01
DAV: 81 -0.387936763527E+03 -0.63531E-05 -0.17226E-06 1728 0.195E-03
21 F= -.38793676E+03 E0= -.38791081E+03 d E =-.312125E-01 mag= 0.3994
curvature: -1.77 expect dE=-0.161E+00 dE for cont linesearch -0.296E-05
trial: gam= 1.59033 g(F)= 0.911E-01 g(S)= 0.000E+00 ort =-0.601E-03 (trialstep = 0.159E+00)
search vector abs. value= 0.635E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387947525538E+03 -0.10768E-01 -0.11856E+00 2944 0.249E+00 0.342E-01
DAV: 2 -0.387952881538E+03 -0.53560E-02 -0.44367E-02 3312 0.398E-01 0.530E-01
DAV: 3 -0.387956825924E+03 -0.39444E-02 -0.31614E-02 3568 0.144E-01 0.951E-01
DAV: 4 -0.387951292803E+03 0.55331E-02 -0.94775E-03 3464 0.119E-01 0.198E-01
DAV: 5 -0.387953322064E+03 -0.20293E-02 -0.17853E-03 3368 0.431E-02 0.651E-01
DAV: 6 -0.387951045780E+03 0.22763E-02 -0.23270E-03 3280 0.550E-02 0.110E-01
DAV: 7 -0.387950756040E+03 0.28974E-03 -0.13803E-03 3424 0.606E-02 0.801E-02
DAV: 8 -0.387950515066E+03 0.24097E-03 -0.30376E-04 3480 0.301E-02 0.756E-02
DAV: 9 -0.387950102340E+03 0.41273E-03 -0.33304E-04 3288 0.246E-02 0.757E-02
DAV: 10 -0.387949702132E+03 0.40021E-03 -0.28030E-04 3352 0.183E-02 0.728E-02
DAV: 11 -0.387949067961E+03 0.63417E-03 -0.68737E-04 3224 0.271E-02 0.704E-02
DAV: 12 -0.387948138200E+03 0.92976E-03 -0.15539E-03 3392 0.394E-02 0.695E-02
DAV: 13 -0.387947433812E+03 0.70439E-03 -0.26394E-03 3376 0.497E-02 0.652E-02
DAV: 14 -0.387945585996E+03 0.18478E-02 -0.36765E-02 3280 0.172E-01 0.707E-02
DAV: 15 -0.387945689634E+03 -0.10364E-03 -0.17352E-03 3216 0.573E-02 0.727E-02
DAV: 16 -0.387945698302E+03 -0.86674E-05 -0.27750E-05 2712 0.767E-03
22 F= -.38794570E+03 E0= -.38791342E+03 d E =-.893477E-02 mag= -0.0487
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.008935 1 .order -0.013192 -0.014373 -0.012012
step: 0.6378(harm= 0.9708) dis= 0.07404 next Energy= -387.980518 (dE=-0.438E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387944694669E+03 0.99497E-03 -0.10673E+01 2944 0.748E+00 0.109E+00
DAV: 2 -0.388133075289E+03 -0.18838E+00 -0.13849E+00 3424 0.127E+00 0.490E+00
DAV: 3 -0.387974076288E+03 0.15900E+00 -0.99634E-01 3456 0.654E-01 0.117E+00
DAV: 4 -0.387977195755E+03 -0.31195E-02 -0.46560E-02 3320 0.224E-01 0.777E-01
DAV: 5 -0.387981919875E+03 -0.47241E-02 -0.34330E-03 3440 0.843E-02 0.129E+00
DAV: 6 -0.387973550400E+03 0.83695E-02 -0.13597E-02 3720 0.131E-01 0.246E-01
DAV: 7 -0.387975567531E+03 -0.20171E-02 -0.30572E-03 3480 0.126E-01 0.144E-01
DAV: 8 -0.387976065779E+03 -0.49825E-03 -0.22578E-03 3400 0.101E-01 0.106E-01
DAV: 9 -0.387976045721E+03 0.20057E-04 -0.90825E-04 3424 0.599E-02 0.923E-02
DAV: 10 -0.387976077775E+03 -0.32054E-04 -0.31543E-04 3240 0.252E-02 0.870E-02
DAV: 11 -0.387976114437E+03 -0.36662E-04 -0.94757E-05 3280 0.128E-02 0.865E-02
DAV: 12 -0.387976112744E+03 0.16931E-05 -0.51732E-06 1736 0.460E-03
23 F= -.38797611E+03 E0= -.38794357E+03 d E =-.393492E-01 mag= -0.1602
curvature: -2.84 expect dE=-0.227E+00 dE for cont linesearch -0.359E-02
ZBRENT: increasing intervall
opt : 1.5945 next Energy= -387.958218 (dE=-0.215E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387849461105E+03 0.12665E+00 -0.42702E+01 2944 0.149E+01 0.239E+00
DAV: 2 -0.388524037731E+03 -0.67458E+00 -0.61818E+00 3424 0.264E+00 0.580E+00
DAV: 3 -0.387986688857E+03 0.53735E+00 -0.15841E+00 3504 0.147E+00 0.231E+00
DAV: 4 -0.387973709058E+03 0.12980E-01 -0.49442E-01 3400 0.488E-01 0.160E+00
DAV: 5 -0.387997342528E+03 -0.23633E-01 -0.38280E-01 3656 0.341E-01 0.222E+00
DAV: 6 -0.387983701983E+03 0.13641E-01 -0.30021E-02 3416 0.190E-01 0.187E+00
DAV: 7 -0.387965342291E+03 0.18360E-01 -0.34658E-02 3664 0.317E-01 0.111E+00
DAV: 8 -0.387962320841E+03 0.30215E-02 -0.66328E-02 3664 0.244E-01 0.700E-01
DAV: 9 -0.387960665546E+03 0.16553E-02 -0.13925E-02 3192 0.132E-01 0.132E-01
DAV: 10 -0.387960752195E+03 -0.86649E-04 -0.13041E-03 3392 0.549E-02 0.183E-01
DAV: 11 -0.387960452887E+03 0.29931E-03 -0.74510E-04 3408 0.394E-02 0.128E-01
DAV: 12 -0.387960316417E+03 0.13647E-03 -0.43541E-04 3432 0.227E-02 0.149E-01
DAV: 13 -0.387960312593E+03 0.38246E-05 -0.11296E-05 2040 0.672E-03
24 F= -.38796031E+03 E0= -.38792868E+03 d E =-.235491E-01 mag= -0.3205
curvature: 14.17 expect dE= 0.634E+01 dE for cont linesearch 0.930E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9295 next Energy= -387.980243 (dE=-0.435E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387935233547E+03 0.25083E-01 -0.20786E+01 2944 0.104E+01 0.157E+00
DAV: 2 -0.388307812018E+03 -0.37258E+00 -0.27778E+00 3424 0.189E+00 0.376E+00
DAV: 3 -0.387979596390E+03 0.32822E+00 -0.26333E-01 3496 0.991E-01 0.588E-01
DAV: 4 -0.387981559953E+03 -0.19636E-02 -0.23666E-02 3360 0.305E-01 0.491E-01
DAV: 5 -0.388002977786E+03 -0.21418E-01 -0.52572E-02 3464 0.211E-01 0.216E+00