running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 192 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> 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 0.679284690939E+04 0.67928E+04 -0.31223E+05 1792 0.152E+03
DAV: 2 0.177637483577E+03 -0.66152E+04 -0.62555E+04 2496 0.315E+02
DAV: 3 -0.108457058145E+04 -0.12622E+04 -0.12561E+04 2176 0.142E+02
DAV: 4 -0.111677166269E+04 -0.32201E+02 -0.32073E+02 2240 0.268E+01
DAV: 5 -0.111751243867E+04 -0.74078E+00 -0.73901E+00 2368 0.364E+00 0.130E+02
DAV: 6 -0.999965053574E+03 0.11755E+03 -0.44229E+02 2240 0.303E+01 0.671E+01
DAV: 7 -0.995197951428E+03 0.47671E+01 -0.27834E+01 2272 0.856E+00 0.215E+01
DAV: 8 -0.994234124284E+03 0.96383E+00 -0.31949E+00 2240 0.446E+00 0.201E+01
DAV: 9 -0.993246809188E+03 0.98732E+00 -0.14996E+00 2304 0.210E+00 0.786E+00
DAV: 10 -0.993724540498E+03 -0.47773E+00 -0.12206E+01 2560 0.218E+00 0.482E+00
DAV: 11 -0.993128046374E+03 0.59649E+00 -0.58551E-01 2368 0.120E+00 0.355E+00
DAV: 12 -0.992974003501E+03 0.15404E+00 -0.46656E-01 2336 0.144E+00 0.110E+01
DAV: 13 -0.992962952437E+03 0.11051E-01 -0.77822E-02 2048 0.407E-01 0.108E+01
DAV: 14 -0.992956123922E+03 0.68285E-02 -0.17856E-03 2368 0.632E-02 0.107E+01
DAV: 15 -0.992789863868E+03 0.16626E+00 -0.24159E-01 2144 0.535E-01 0.664E+00
DAV: 16 -0.992755031654E+03 0.34832E-01 -0.20260E-01 2112 0.811E-01 0.397E+00
DAV: 17 -0.992658571563E+03 0.96460E-01 -0.72921E-02 2240 0.426E-01 0.386E+00
DAV: 18 -0.992713877035E+03 -0.55305E-01 -0.86223E-01 2464 0.510E-01 0.914E+00
DAV: 19 -0.992605163795E+03 0.10871E+00 -0.60776E-02 1984 0.239E-01 0.274E+00
DAV: 20 -0.992610695162E+03 -0.55314E-02 -0.16823E-02 1984 0.127E-01 0.324E+00
DAV: 21 -0.992594418331E+03 0.16277E-01 -0.27059E-02 2112 0.176E-01 0.271E+00
DAV: 22 -0.992586675528E+03 0.77428E-02 -0.88304E-02 2016 0.228E-01 0.203E+00
DAV: 23 -0.992581953819E+03 0.47217E-02 -0.53199E-03 2112 0.132E-01 0.180E+00
DAV: 24 -0.992577327063E+03 0.46268E-02 -0.98682E-03 1952 0.175E-01 0.151E+00
DAV: 25 -0.992577485686E+03 -0.15862E-03 -0.32499E-02 2080 0.318E-01 0.127E+00
DAV: 26 -0.992578320750E+03 -0.83506E-03 -0.33202E-02 2048 0.201E-01 0.129E+00
DAV: 27 -0.992576465366E+03 0.18554E-02 -0.80348E-03 2112 0.941E-02 0.867E-01
DAV: 28 -0.992576055451E+03 0.40991E-03 -0.17481E-03 2208 0.337E-02 0.632E-01
DAV: 29 -0.992576041707E+03 0.13744E-04 -0.54191E-03 2144 0.453E-02 0.133E-01
DAV: 30 -0.992576538569E+03 -0.49686E-03 -0.49465E-04 2080 0.292E-02 0.166E-01
DAV: 31 -0.992577009160E+03 -0.47059E-03 -0.44477E-04 2080 0.152E-02 0.194E-01
DAV: 32 -0.992577181801E+03 -0.17264E-03 -0.48740E-04 1760 0.115E-02 0.168E-01
DAV: 33 -0.992577476496E+03 -0.29470E-03 -0.45409E-04 1984 0.196E-02 0.866E-02
DAV: 34 -0.992577568293E+03 -0.91796E-04 -0.24795E-05 1792 0.847E-03 0.639E-02
DAV: 35 -0.992577704258E+03 -0.13597E-03 -0.85119E-05 1600 0.811E-03 0.380E-02
DAV: 36 -0.992577837813E+03 -0.13355E-03 -0.83780E-05 1728 0.793E-03 0.274E-02
DAV: 37 -0.992577901973E+03 -0.64160E-04 -0.81702E-06 1472 0.304E-03 0.123E-02
DAV: 38 -0.992577964001E+03 -0.62028E-04 -0.18522E-06 1376 0.198E-03 0.793E-03
DAV: 39 -0.992577998430E+03 -0.34429E-04 -0.32732E-06 1472 0.173E-03 0.332E-03
DAV: 40 -0.992578026082E+03 -0.27653E-04 -0.12431E-06 1376 0.165E-03 0.739E-03
DAV: 41 -0.992578044751E+03 -0.18669E-04 -0.20487E-06 1472 0.174E-03 0.157E-02
DAV: 42 -0.992578050091E+03 -0.53397E-05 0.10021E-06 1440 0.976E-04
1 F= -.10017175E+04 E0= -.10016770E+04 d E =-.100172E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.639E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.639E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.984830169884E+03 0.77479E+01 -0.97259E+02 1824 0.511E+01 0.375E+01
DAV: 2 -0.989215226823E+03 -0.43851E+01 -0.39475E+01 2272 0.960E+00 0.221E+01
DAV: 3 -0.992732532766E+03 -0.35173E+01 -0.16047E+01 2560 0.766E+00 0.149E+01
DAV: 4 -0.989175670111E+03 0.35569E+01 -0.69757E+00 2400 0.352E+00 0.965E+00
DAV: 5 -0.987063541101E+03 0.21121E+01 -0.85648E+00 2208 0.481E+00 0.401E+00
DAV: 6 -0.987813514144E+03 -0.74997E+00 -0.89786E-01 2144 0.181E+00 0.150E+01
DAV: 7 -0.986916470223E+03 0.89704E+00 -0.64348E+00 2464 0.127E+00 0.235E+00
DAV: 8 -0.986943640401E+03 -0.27170E-01 -0.22874E-01 2080 0.754E-01 0.205E+00
DAV: 9 -0.986915587276E+03 0.28053E-01 -0.50435E-02 2304 0.399E-01 0.178E+00
DAV: 10 -0.986899119596E+03 0.16468E-01 -0.19277E-02 2112 0.207E-01 0.175E+00
DAV: 11 -0.986863687294E+03 0.35432E-01 -0.16880E-03 2208 0.141E-01 0.170E+00
DAV: 12 -0.986806161032E+03 0.57526E-01 -0.17874E-02 2432 0.472E-01 0.301E+00
DAV: 13 -0.986790043821E+03 0.16117E-01 -0.56509E-02 2112 0.156E-01 0.346E-01
DAV: 14 -0.986791341780E+03 -0.12980E-02 -0.85898E-03 2016 0.581E-02 0.531E-01
DAV: 15 -0.986799155368E+03 -0.78136E-02 -0.21643E-03 2336 0.673E-02 0.222E+00
DAV: 16 -0.986793864552E+03 0.52908E-02 -0.93372E-02 2432 0.128E-01 0.934E-01
DAV: 17 -0.986793391367E+03 0.47319E-03 -0.19487E-03 2112 0.752E-02 0.855E-01
DAV: 18 -0.986792242632E+03 0.11487E-02 -0.84005E-03 2208 0.383E-02 0.439E-01
DAV: 19 -0.986792209191E+03 0.33441E-04 -0.43612E-04 1984 0.293E-02 0.190E-01
DAV: 20 -0.986793020729E+03 -0.81154E-03 -0.10432E-03 2016 0.265E-02 0.348E-01
DAV: 21 -0.986793077892E+03 -0.57162E-04 -0.25301E-03 2208 0.211E-02 0.556E-02
DAV: 22 -0.986793372207E+03 -0.29431E-03 -0.56394E-05 1824 0.114E-02 0.102E-01
DAV: 23 -0.986793519009E+03 -0.14680E-03 -0.10787E-04 1632 0.926E-03 0.355E-02
DAV: 24 -0.986793670874E+03 -0.15187E-03 -0.14108E-04 1600 0.630E-03 0.526E-02
DAV: 25 -0.986793747622E+03 -0.76748E-04 -0.73730E-06 1472 0.409E-03 0.593E-02
DAV: 26 -0.986793786517E+03 -0.38895E-04 -0.71015E-05 1408 0.393E-03 0.898E-03
DAV: 27 -0.986793816788E+03 -0.30271E-04 -0.12631E-06 1440 0.220E-03 0.116E-02
DAV: 28 -0.986793844253E+03 -0.27465E-04 -0.29527E-06 1376 0.158E-03 0.926E-03
DAV: 29 -0.986793854237E+03 -0.99838E-05 0.51434E-07 1472 0.956E-04
2 F= -.99593094E+03 E0= -.99590740E+03 d E =0.578657E+01
trial-energy change: 5.786573 1 .order 6.389089 -6.387610 19.165789
step: 0.2784(harm= 0.2500) dis= 0.02961 next Energy= -1002.619639 (dE=-0.902E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.993351018308E+03 -0.65572E+01 -0.50382E+02 1792 0.372E+01 0.282E+01
DAV: 2 -0.100358939723E+04 -0.10238E+02 -0.47513E+01 2592 0.129E+01 0.188E+01
DAV: 3 -0.996985497462E+03 0.66039E+01 -0.14768E+01 2272 0.462E+00 0.115E+01
DAV: 4 -0.994565915267E+03 0.24196E+01 -0.57840E+00 2176 0.384E+00 0.159E+01
DAV: 5 -0.994435551034E+03 0.13036E+00 -0.65891E-01 2016 0.125E+00 0.601E+00
DAV: 6 -0.993748757797E+03 0.68679E+00 -0.46751E-01 2112 0.169E+00 0.387E+00
DAV: 7 -0.995720152976E+03 -0.19714E+01 -0.13522E+00 2400 0.238E+00 0.191E+01
DAV: 8 -0.995024917747E+03 0.69524E+00 -0.22215E-01 2112 0.683E-01 0.182E+01
DAV: 9 -0.994966132410E+03 0.58785E-01 -0.61157E-03 2272 0.117E-01 0.182E+01
DAV: 10 -0.994741372828E+03 0.22476E+00 -0.35705E-03 2464 0.194E-01 0.181E+01
DAV: 11 -0.993498544725E+03 0.12428E+01 -0.89838E-02 2400 0.108E+00 0.278E+00
DAV: 12 -0.993713195057E+03 -0.21465E+00 -0.81739E-01 2112 0.103E+00 0.264E+00
DAV: 13 -0.993700452639E+03 0.12742E-01 -0.55961E-02 2208 0.471E-01 0.276E+00
DAV: 14 -0.993704313193E+03 -0.38606E-02 -0.26899E-02 2368 0.374E-01 0.274E+00
DAV: 15 -0.993703809547E+03 0.50365E-03 -0.13909E-02 2208 0.245E-01 0.267E+00
DAV: 16 -0.993682384389E+03 0.21425E-01 -0.42202E-03 2176 0.176E-01 0.241E+00
DAV: 17 -0.993675903433E+03 0.64810E-02 -0.37097E-03 2304 0.168E-01 0.216E+00
DAV: 18 -0.993675386206E+03 0.51723E-03 -0.40361E-03 2432 0.176E-01 0.217E+00
DAV: 19 -0.993674242355E+03 0.11439E-02 -0.45561E-03 2080 0.140E-01 0.218E+00
DAV: 20 -0.993672388564E+03 0.18538E-02 -0.82376E-04 2208 0.651E-02 0.214E+00
DAV: 21 -0.993669026860E+03 0.33617E-02 -0.17925E-04 2144 0.274E-02 0.213E+00
DAV: 22 -0.993661555764E+03 0.74711E-02 -0.23966E-04 2208 0.423E-02 0.210E+00
DAV: 23 -0.993641569298E+03 0.19986E-01 -0.19774E-03 2496 0.143E-01 0.204E+00
DAV: 24 -0.993636131063E+03 0.54382E-02 -0.11638E-03 2208 0.545E-02 0.202E+00
DAV: 25 -0.993637127403E+03 -0.99634E-03 -0.65991E-05 2112 0.127E-02 0.202E+00
DAV: 26 -0.993653493656E+03 -0.16366E-01 -0.51599E-04 2304 0.646E-02 0.206E+00
DAV: 27 -0.993675998879E+03 -0.22505E-01 -0.17148E-03 2400 0.962E-02 0.213E+00
DAV: 28 -0.993678397324E+03 -0.23984E-02 -0.45558E-04 2176 0.293E-02 0.214E+00
DAV: 29 -0.993677955697E+03 0.44163E-03 -0.63217E-06 1792 0.417E-03 0.214E+00
DAV: 30 -0.993678265126E+03 -0.30943E-03 -0.59551E-07 1472 0.394E-03 0.214E+00
DAV: 31 -0.993678414415E+03 -0.14929E-03 -0.90384E-06 1472 0.778E-03 0.214E+00
DAV: 32 -0.993678233219E+03 0.18120E-03 -0.89706E-07 1344 0.440E-03 0.214E+00
DAV: 33 -0.993679900863E+03 -0.16676E-02 -0.40006E-06 1632 0.725E-03 0.215E+00
DAV: 34 -0.993647953064E+03 0.31948E-01 -0.22465E-03 2560 0.117E-01 0.205E+00
DAV: 35 -0.993583370690E+03 0.64582E-01 -0.12650E-02 2464 0.286E-01 0.187E+00
DAV: 36 -0.993576553219E+03 0.68175E-02 -0.34353E-03 2144 0.726E-02 0.184E+00
DAV: 37 -0.993577498521E+03 -0.94530E-03 -0.84139E-05 2176 0.122E-02 0.183E+00
DAV: 38 -0.993577478039E+03 0.20482E-04 -0.91252E-07 1568 0.227E-03 0.183E+00
DAV: 39 -0.993576931229E+03 0.54681E-03 -0.49059E-06 1376 0.638E-03 0.184E+00
DAV: 40 -0.993572822208E+03 0.41090E-02 -0.24266E-03 2368 0.113E-01 0.194E+00
DAV: 41 -0.993552109250E+03 0.20713E-01 -0.26416E-03 2432 0.874E-02 0.183E+00
DAV: 42 -0.993537468475E+03 0.14641E-01 -0.18995E-03 2496 0.687E-02 0.178E+00
DAV: 43 -0.993524466774E+03 0.13002E-01 -0.16079E-03 2464 0.647E-02 0.175E+00
DAV: 44 -0.993520687106E+03 0.37797E-02 -0.41121E-04 2176 0.274E-02 0.173E+00
DAV: 45 -0.993510518042E+03 0.10169E-01 -0.16250E-03 2688 0.548E-02 0.167E+00
DAV: 46 -0.993503947986E+03 0.65701E-02 -0.18355E-03 2304 0.445E-02 0.159E+00
DAV: 47 -0.993484735087E+03 0.19213E-01 -0.11155E-02 2464 0.124E-01 0.124E+00
DAV: 48 -0.993484877318E+03 -0.14223E-03 -0.88097E-04 2048 0.334E-02 0.122E+00
DAV: 49 -0.993483013572E+03 0.18637E-02 -0.57174E-04 2272 0.181E-02 0.115E+00
DAV: 50 -0.993480283773E+03 0.27298E-02 -0.25492E-03 2240 0.327E-02 0.101E+00
DAV: 51 -0.993478113346E+03 0.21704E-02 -0.86058E-04 2240 0.282E-02 0.949E-01
DAV: 52 -0.993722022999E+03 -0.24391E+00 -0.90601E-01 2560 0.476E-01 0.134E+01
DAV: 53 -0.993749296224E+03 -0.27273E-01 -0.25762E-01 2624 0.127E+00 0.230E+00
DAV: 54 -0.993726244655E+03 0.23052E-01 -0.62234E-02 2016 0.327E-01 0.229E+00
DAV: 55 -0.993604517693E+03 0.12173E+00 -0.39212E-02 2336 0.390E-01 0.196E+00
DAV: 56 -0.993553675138E+03 0.50843E-01 -0.18407E-02 2176 0.212E-01 0.176E+00
DAV: 57 -0.993547219131E+03 0.64560E-02 -0.26488E-03 2112 0.773E-02 0.173E+00
DAV: 58 -0.993537818455E+03 0.94007E-02 -0.75442E-04 2528 0.511E-02 0.169E+00
DAV: 59 -0.993520558053E+03 0.17260E-01 -0.22389E-03 2592 0.852E-02 0.161E+00
DAV: 60 -0.993491394484E+03 0.29164E-01 -0.11455E-02 2592 0.153E-01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
3 F= -.10026299E+04 E0= -.10026007E+04 d E =-.912428E+00
curvature: -0.12 expect dE=-0.231E+00 dE for cont linesearch -0.785E-04
trial: gam= 0.28043 g(F)= 0.185E+01 g(S)= 0.000E+00 ort = 0.634E-01 (trialstep = 0.856E+00)
search vector abs. value= 0.239E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.994027170413E+03 -0.50661E+00 -0.19639E+02 1792 0.229E+01 0.655E+00
DAV: 2 -0.995917008525E+03 -0.18898E+01 -0.56445E+00 2176 0.412E+00 0.198E+01
DAV: 3 -0.994345701573E+03 0.15713E+01 -0.79891E-01 2368 0.165E+00 0.397E+00
DAV: 4 -0.994318403284E+03 0.27298E-01 -0.16177E-01 2080 0.717E-01 0.652E+00
DAV: 5 -0.994292736332E+03 0.25667E-01 -0.55549E-01 2336 0.597E-01 0.301E+00
DAV: 6 -0.994237305793E+03 0.55431E-01 -0.16234E-01 2112 0.726E-01 0.206E+00
DAV: 7 -0.994182528814E+03 0.54777E-01 -0.31439E-02 2048 0.317E-01 0.186E+00
DAV: 8 -0.994130309625E+03 0.52219E-01 -0.11580E-02 2144 0.254E-01 0.992E-01
DAV: 9 -0.994121487715E+03 0.88219E-02 -0.46286E-03 2112 0.115E-01 0.106E+00
DAV: 10 -0.994101621997E+03 0.19866E-01 -0.80354E-03 2336 0.193E-01 0.115E+00
DAV: 11 -0.994098652184E+03 0.29698E-02 -0.12293E-02 2080 0.696E-02 0.373E-01
DAV: 12 -0.994098125708E+03 0.52648E-03 -0.86004E-04 2112 0.450E-02 0.315E-01
DAV: 13 -0.994098442101E+03 -0.31639E-03 -0.72943E-04 2016 0.177E-02 0.507E-01
DAV: 14 -0.994099613397E+03 -0.11713E-02 -0.12886E-02 2112 0.607E-02 0.706E-01
DAV: 15 -0.994098154861E+03 0.14585E-02 -0.13513E-03 2080 0.476E-02 0.235E-01
DAV: 16 -0.994098846921E+03 -0.69206E-03 -0.10602E-02 2112 0.334E-02 0.534E-01
DAV: 17 -0.994098340507E+03 0.50641E-03 -0.15364E-03 1920 0.188E-02 0.194E-01
DAV: 18 -0.994098402034E+03 -0.61526E-04 -0.15071E-03 1952 0.163E-02 0.121E-01
DAV: 19 -0.994098447756E+03 -0.45722E-04 -0.21966E-04 1856 0.125E-02 0.387E-02
DAV: 20 -0.994098534903E+03 -0.87147E-04 -0.82736E-05 1728 0.565E-03 0.685E-02
DAV: 21 -0.994098584669E+03 -0.49766E-04 -0.21738E-04 1760 0.714E-03 0.471E-02
DAV: 22 -0.994098636398E+03 -0.51729E-04 -0.14003E-05 1504 0.357E-03 0.640E-02
DAV: 23 -0.994098676442E+03 -0.40044E-04 -0.12489E-04 1568 0.435E-03 0.158E-02
DAV: 24 -0.994098698376E+03 -0.21934E-04 -0.51362E-06 1408 0.204E-03 0.374E-03
DAV: 25 -0.994098723369E+03 -0.24993E-04 -0.20385E-07 1408 0.117E-03 0.508E-03
DAV: 26 -0.994098733501E+03 -0.10133E-04 0.99076E-07 1472 0.672E-04 0.486E-03
DAV: 27 -0.994098741213E+03 -0.77121E-05 0.11141E-06 1344 0.740E-04
4 F= -.10032607E+04 E0= -.10032353E+04 d E =-.630778E+00
trial-energy change: -0.630778 1 .order -0.712727 -1.602186 0.176732
step: 0.7438(harm= 0.7707) dis= 0.09709 next Energy= -1003.272456 (dE=-0.643E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.994140363401E+03 -0.41630E-01 -0.34238E+00 1792 0.302E+00 0.446E+00
DAV: 2 -0.994976407594E+03 -0.83604E+00 -0.12369E+01 2272 0.269E+00 0.463E+00
DAV: 3 -0.994441244964E+03 0.53516E+00 -0.73309E-01 2208 0.144E+00 0.499E+00
DAV: 4 -0.994425143299E+03 0.16102E-01 -0.18114E-01 2176 0.535E-01 0.275E+00
DAV: 5 -0.994211805449E+03 0.21334E+00 -0.15370E-01 2144 0.755E-01 0.157E+00
DAV: 6 -0.994167617015E+03 0.44188E-01 -0.49213E-02 2144 0.457E-01 0.369E+00
DAV: 7 -0.994145980791E+03 0.21636E-01 -0.19719E-02 2080 0.184E-01 0.124E+00
DAV: 8 -0.994148091816E+03 -0.21110E-02 -0.20128E-01 2400 0.418E-01 0.431E+00
DAV: 9 -0.994118250802E+03 0.29841E-01 -0.63750E-01 2112 0.252E-01 0.135E+00
DAV: 10 -0.994120807394E+03 -0.25566E-02 -0.28925E-03 2016 0.767E-02 0.169E+00
DAV: 11 -0.994113657108E+03 0.71503E-02 -0.55287E-03 2368 0.536E-02 0.772E-01
DAV: 12 -0.994110265789E+03 0.33913E-02 -0.85014E-03 2240 0.646E-02 0.262E-01
DAV: 13 -0.994110428985E+03 -0.16320E-03 -0.22862E-04 2048 0.209E-02 0.212E-01
DAV: 14 -0.994110884064E+03 -0.45508E-03 -0.68313E-04 1920 0.193E-02 0.338E-01
DAV: 15 -0.994111245447E+03 -0.36138E-03 -0.43182E-04 1760 0.108E-02 0.448E-01
DAV: 16 -0.994110833131E+03 0.41232E-03 -0.14280E-03 2208 0.431E-02 0.322E-01
DAV: 17 -0.994110449740E+03 0.38339E-03 -0.16240E-04 2048 0.158E-02 0.203E-01
DAV: 18 -0.994110337852E+03 0.11189E-03 -0.49347E-05 1856 0.692E-03 0.140E-01
DAV: 19 -0.994110433959E+03 -0.96107E-04 -0.22882E-04 1632 0.653E-03 0.227E-01
DAV: 20 -0.994110232233E+03 0.20173E-03 -0.18278E-03 2048 0.161E-02 0.759E-02
DAV: 21 -0.994110243503E+03 -0.11270E-04 -0.19171E-04 1568 0.845E-03 0.377E-02
DAV: 22 -0.994110247972E+03 -0.44690E-05 -0.55222E-05 1440 0.355E-03
5 F= -.10032690E+04 E0= -.10032418E+04 d E =-.639076E+00
curvature: -0.44 expect dE=-0.122E+01 dE for cont linesearch -0.485E-03
trial: gam= 1.41157 g(F)= 0.275E+01 g(S)= 0.000E+00 ort = 0.512E-01 (trialstep = 0.260E+00)
search vector abs. value= 0.766E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.994630340230E+03 -0.52010E+00 -0.57282E+01 1792 0.123E+01 0.248E+00
DAV: 2 -0.995764738007E+03 -0.11344E+01 -0.29740E+00 2144 0.205E+00 0.196E+01
DAV: 3 -0.994747733449E+03 0.10170E+01 -0.19373E-01 2432 0.840E-01 0.210E+00
DAV: 4 -0.994702136511E+03 0.45597E-01 -0.71343E-02 2144 0.462E-01 0.166E+00
DAV: 5 -0.994697173488E+03 0.49630E-02 -0.55447E-02 2144 0.256E-01 0.162E+00
DAV: 6 -0.994708406859E+03 -0.11233E-01 -0.20380E-02 2368 0.368E-01 0.485E+00
DAV: 7 -0.994673082998E+03 0.35324E-01 -0.68094E-01 2112 0.265E-01 0.963E-01
DAV: 8 -0.994668438667E+03 0.46443E-02 -0.11594E-02 2048 0.134E-01 0.911E-01
DAV: 9 -0.994667035922E+03 0.14027E-02 -0.52957E-03 2112 0.448E-02 0.419E-01
DAV: 10 -0.994667732411E+03 -0.69649E-03 -0.48503E-03 2080 0.406E-02 0.628E-01
DAV: 11 -0.994666673478E+03 0.10589E-02 -0.54843E-03 2336 0.347E-02 0.737E-02
DAV: 12 -0.994666811556E+03 -0.13808E-03 -0.29283E-04 1984 0.216E-02 0.804E-02
DAV: 13 -0.994666837162E+03 -0.25606E-04 -0.16584E-05 1728 0.906E-03 0.291E-02
DAV: 14 -0.994666907433E+03 -0.70271E-04 -0.70715E-05 1728 0.892E-03 0.691E-02
DAV: 15 -0.994666949194E+03 -0.41760E-04 -0.24622E-04 1696 0.927E-03 0.342E-02
DAV: 16 -0.994666972461E+03 -0.23267E-04 -0.62933E-06 1632 0.459E-03 0.301E-02
DAV: 17 -0.994666981337E+03 -0.88759E-05 -0.47572E-07 1472 0.148E-03
6 F= -.10038386E+04 E0= -.10038160E+04 d E =-.569584E+00
trial-energy change: -0.569584 1 .order -0.570196 -0.734651 -0.405742
step: 0.5811(harm= 0.5811) dis= 0.13973 next Energy= -1004.089473 (dE=-0.820E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.994830945410E+03 -0.16397E+00 -0.86992E+01 1792 0.152E+01 0.267E+00
DAV: 2 -0.995476275791E+03 -0.64533E+00 -0.23067E+00 2112 0.229E+00 0.187E+01
DAV: 3 -0.994973228769E+03 0.50305E+00 -0.17009E-01 2368 0.792E-01 0.192E+00
DAV: 4 -0.994964691646E+03 0.85371E-02 -0.45364E-02 2208 0.387E-01 0.214E+00
DAV: 5 -0.994963913747E+03 0.77790E-03 -0.48157E-02 2272 0.284E-01 0.155E+00
DAV: 6 -0.994935115765E+03 0.28798E-01 -0.21424E-02 2240 0.281E-01 0.124E+00
DAV: 7 -0.994917688214E+03 0.17428E-01 -0.70868E-03 2048 0.165E-01 0.952E-01
DAV: 8 -0.994910742465E+03 0.69457E-02 -0.12732E-03 2144 0.839E-02 0.613E-01
DAV: 9 -0.994908771514E+03 0.19710E-02 -0.53465E-03 2176 0.477E-02 0.250E-01
DAV: 10 -0.994908687929E+03 0.83585E-04 -0.38853E-04 2176 0.580E-02 0.306E-01
DAV: 11 -0.994908478625E+03 0.20930E-03 -0.60020E-04 2176 0.296E-02 0.639E-02
DAV: 12 -0.994908540436E+03 -0.61811E-04 -0.51036E-04 1824 0.135E-02 0.105E-01
DAV: 13 -0.994908566296E+03 -0.25860E-04 -0.33423E-04 1760 0.793E-03 0.319E-02
DAV: 14 -0.994908651984E+03 -0.85688E-04 -0.14403E-05 1664 0.101E-02 0.362E-02
DAV: 15 -0.994908675203E+03 -0.23219E-04 -0.66775E-06 1536 0.504E-03 0.126E-02
DAV: 16 -0.994908730671E+03 -0.55468E-04 -0.22487E-06 1408 0.528E-03 0.125E-02
DAV: 17 -0.994908770648E+03 -0.39977E-04 -0.27390E-06 1472 0.396E-03 0.439E-03
DAV: 18 -0.994908796507E+03 -0.25859E-04 -0.11940E-06 1440 0.205E-03 0.552E-03
DAV: 19 -0.994908812656E+03 -0.16149E-04 0.65371E-07 1440 0.114E-03 0.404E-03
DAV: 20 -0.994908819338E+03 -0.66828E-05 0.10964E-06 1504 0.712E-04
7 F= -.10040949E+04 E0= -.10040772E+04 d E =-.825878E+00
curvature: -0.79 expect dE=-0.152E+01 dE for cont linesearch -0.229E-03
trial: gam= 0.59153 g(F)= 0.193E+01 g(S)= 0.000E+00 ort = 0.472E-01 (trialstep = 0.324E+00)
search vector abs. value= 0.467E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995271798461E+03 -0.36299E+00 -0.79644E+01 1792 0.144E+01 0.292E+00
DAV: 2 -0.995924764786E+03 -0.65297E+00 -0.19026E+00 2080 0.218E+00 0.187E+01
DAV: 3 -0.995388273871E+03 0.53649E+00 -0.15832E-01 2432 0.720E-01 0.210E+00
DAV: 4 -0.995404035670E+03 -0.15762E-01 -0.33946E-01 2304 0.564E-01 0.159E+00
DAV: 5 -0.995374691662E+03 0.29344E-01 -0.51196E-02 2240 0.360E-01 0.119E+00
DAV: 6 -0.995403841967E+03 -0.29150E-01 -0.37371E-02 2240 0.358E-01 0.452E+00
DAV: 7 -0.995363482676E+03 0.40359E-01 -0.52016E-01 2240 0.334E-01 0.937E-01
DAV: 8 -0.995363186778E+03 0.29590E-03 -0.83880E-03 2048 0.112E-01 0.874E-01
DAV: 9 -0.995356387709E+03 0.67991E-02 -0.71243E-04 2240 0.710E-02 0.626E-01
DAV: 10 -0.995352934075E+03 0.34536E-02 -0.62533E-04 2080 0.693E-02 0.360E-01
DAV: 11 -0.995352540522E+03 0.39355E-03 -0.27906E-04 2112 0.289E-02 0.349E-01
DAV: 12 -0.995351474276E+03 0.10662E-02 -0.70026E-04 2144 0.259E-02 0.285E-01
DAV: 13 -0.995350951610E+03 0.52267E-03 -0.65933E-04 2208 0.190E-02 0.241E-01
DAV: 14 -0.995350381388E+03 0.57022E-03 -0.57606E-04 2208 0.248E-02 0.157E-01
DAV: 15 -0.995350218218E+03 0.16317E-03 -0.25101E-04 2016 0.139E-02 0.105E-01
DAV: 16 -0.995350227130E+03 -0.89120E-05 -0.71006E-06 1760 0.423E-03
8 F= -.10045359E+04 E0= -.10045224E+04 d E =-.441044E+00
trial-energy change: -0.441044 1 .order -0.443161 -0.635091 -0.251232
step: 0.5492(harm= 0.5366) dis= 0.07331 next Energy= -1004.622326 (dE=-0.527E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995395451220E+03 -0.45233E-01 -0.38350E+01 1792 0.100E+01 0.206E+00
DAV: 2 -0.995806550045E+03 -0.41110E+00 -0.94720E-01 2112 0.156E+00 0.161E+01
DAV: 3 -0.995441343997E+03 0.36521E+00 -0.10044E-01 2432 0.559E-01 0.141E+00
DAV: 4 -0.995447312372E+03 -0.59684E-02 -0.67801E-02 2080 0.333E-01 0.111E+00
DAV: 5 -0.995439046938E+03 0.82654E-02 -0.24548E-02 2240 0.249E-01 0.968E-01
DAV: 6 -0.995434247510E+03 0.47994E-02 -0.69158E-02 2272 0.192E-01 0.616E-01
DAV: 7 -0.995430884197E+03 0.33633E-02 -0.24301E-03 2016 0.810E-02 0.378E-01
DAV: 8 -0.995429920351E+03 0.96385E-03 -0.89243E-04 2080 0.520E-02 0.188E-01
DAV: 9 -0.995429823831E+03 0.96520E-04 -0.37548E-03 2272 0.364E-02 0.812E-02
DAV: 10 -0.995429816877E+03 0.69537E-05 -0.39531E-04 2144 0.263E-02 0.891E-02
DAV: 11 -0.995429825328E+03 -0.84501E-05 -0.61942E-05 1888 0.112E-02
9 F= -.10046145E+04 E0= -.10046015E+04 d E =-.519645E+00
curvature: -0.64 expect dE=-0.114E+01 dE for cont linesearch -0.598E-03
trial: gam= 1.00942 g(F)= 0.178E+01 g(S)= 0.000E+00 ort =-0.662E-01 (trialstep = 0.269E+00)
search vector abs. value= 0.640E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995715547063E+03 -0.28573E+00 -0.70284E+01 1792 0.137E+01 0.242E+00
DAV: 2 -0.995974878692E+03 -0.25933E+00 -0.15844E+00 2080 0.197E+00 0.851E+00
DAV: 3 -0.995839142255E+03 0.13574E+00 -0.89637E-01 2336 0.581E-01 0.164E+00
DAV: 4 -0.995824756109E+03 0.14386E-01 -0.29282E-02 2080 0.330E-01 0.114E+00
DAV: 5 -0.995809696076E+03 0.15060E-01 -0.30998E-02 2080 0.318E-01 0.515E-01
DAV: 6 -0.995807087205E+03 0.26089E-02 -0.68482E-03 2080 0.132E-01 0.282E-01
DAV: 7 -0.995806457885E+03 0.62932E-03 -0.60551E-04 2208 0.447E-02 0.137E-01
DAV: 8 -0.995806251955E+03 0.20593E-03 -0.63733E-04 2144 0.362E-02 0.316E-02
DAV: 9 -0.995806291521E+03 -0.39566E-04 -0.85558E-05 2016 0.194E-02 0.525E-02
DAV: 10 -0.995806301401E+03 -0.98807E-05 -0.94809E-06 1568 0.723E-03
10 F= -.10049884E+04 E0= -.10049792E+04 d E =-.373872E+00
trial-energy change: -0.373872 1 .order -0.372076 -0.461558 -0.282594
step: 0.6410(harm= 0.6943) dis= 0.08109 next Energy= -1005.188277 (dE=-0.574E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995820264003E+03 -0.13972E-01 -0.13444E+02 1792 0.189E+01 0.326E+00
DAV: 2 -0.996060407950E+03 -0.24014E+00 -0.29241E+00 2144 0.262E+00 0.285E+00
DAV: 3 -0.996070422918E+03 -0.10015E-01 -0.48611E-01 2336 0.748E-01 0.179E+00
DAV: 4 -0.996031359393E+03 0.39064E-01 -0.79904E-02 2208 0.468E-01 0.102E+00
DAV: 5 -0.996021350566E+03 0.10009E-01 -0.71602E-02 2176 0.436E-01 0.104E+00
DAV: 6 -0.996023999134E+03 -0.26486E-02 -0.42125E-02 2304 0.286E-01 0.421E-01
DAV: 7 -0.996020686739E+03 0.33124E-02 -0.27237E-03 2016 0.903E-02 0.355E-01
DAV: 8 -0.996017542529E+03 0.31442E-02 -0.22373E-03 2112 0.870E-02 0.203E-01
DAV: 9 -0.996016887318E+03 0.65521E-03 -0.54369E-04 2176 0.417E-02 0.110E-01
DAV: 10 -0.996016643657E+03 0.24366E-03 -0.91201E-05 2112 0.284E-02 0.268E-02
DAV: 11 -0.996016683877E+03 -0.40220E-04 -0.15831E-04 2208 0.254E-02 0.312E-02
DAV: 12 -0.996016725220E+03 -0.41343E-04 -0.56969E-05 2112 0.225E-02 0.327E-02
DAV: 13 -0.996016748852E+03 -0.23632E-04 -0.30779E-05 2016 0.909E-03 0.425E-02
DAV: 14 -0.996016751964E+03 -0.31122E-05 -0.26618E-06 1504 0.540E-03
11 F= -.10051953E+04 E0= -.10051908E+04 d E =-.580725E+00
curvature: -1.28 expect dE=-0.245E+01 dE for cont linesearch -0.420E-03
trial: gam= 0.99536 g(F)= 0.192E+01 g(S)= 0.000E+00 ort = 0.459E-01 (trialstep = 0.263E+00)
search vector abs. value= 0.836E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.996317650594E+03 -0.30090E+00 -0.72003E+01 1792 0.139E+01 0.239E+00
DAV: 2 -0.996448295252E+03 -0.13064E+00 -0.16288E+00 2112 0.195E+00 0.110E+00
DAV: 3 -0.996435625432E+03 0.12670E-01 -0.37272E-02 2208 0.384E-01 0.679E-01
DAV: 4 -0.996430769004E+03 0.48564E-02 -0.25764E-02 2112 0.296E-01 0.272E-01
DAV: 5 -0.996430179247E+03 0.58976E-03 -0.53938E-03 2336 0.156E-01 0.111E-01
DAV: 6 -0.996430126277E+03 0.52971E-04 -0.83832E-04 2048 0.551E-02 0.525E-02
DAV: 7 -0.996430168824E+03 -0.42548E-04 -0.11612E-04 2240 0.300E-02 0.277E-02
DAV: 8 -0.996430281654E+03 -0.11283E-03 -0.53794E-05 1952 0.239E-02 0.114E-02
DAV: 9 -0.996430380914E+03 -0.99260E-04 -0.35368E-05 2048 0.149E-02 0.987E-03
DAV: 10 -0.996430503435E+03 -0.12252E-03 -0.53597E-06 1472 0.115E-02 0.565E-03
DAV: 11 -0.996430656600E+03 -0.15317E-03 -0.27656E-05 1888 0.165E-02 0.546E-03
DAV: 12 -0.996430700906E+03 -0.44306E-04 -0.14695E-05 1728 0.713E-03 0.425E-03
DAV: 13 -0.996430716007E+03 -0.15101E-04 -0.57180E-08 1472 0.209E-03 0.438E-03
DAV: 14 -0.996430719746E+03 -0.37398E-05 0.12957E-06 1536 0.839E-04
12 F= -.10056101E+04 E0= -.10056099E+04 d E =-.414802E+00
trial-energy change: -0.414802 1 .order -0.415137 -0.517673 -0.312600
step: 0.6646(harm= 0.6646) dis= 0.08642 next Energy= -1005.848653 (dE=-0.653E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.996383923081E+03 0.46793E-01 -0.16744E+02 1792 0.213E+01 0.360E+00
DAV: 2 -0.996701444002E+03 -0.31752E+00 -0.38652E+00 2176 0.300E+00 0.169E+00
DAV: 3 -0.996672384711E+03 0.29059E-01 -0.81577E-02 2208 0.586E-01 0.107E+00
DAV: 4 -0.996659917622E+03 0.12467E-01 -0.60599E-02 2112 0.497E-01 0.432E-01
DAV: 5 -0.996658459319E+03 0.14583E-02 -0.15491E-02 2304 0.282E-01 0.174E-01
DAV: 6 -0.996658280969E+03 0.17835E-03 -0.25822E-03 2112 0.119E-01 0.897E-02
DAV: 7 -0.996658471673E+03 -0.19070E-03 -0.51990E-04 2208 0.824E-02 0.487E-02
DAV: 8 -0.996659053967E+03 -0.58229E-03 -0.47786E-04 2048 0.884E-02 0.278E-02
DAV: 9 -0.996659685481E+03 -0.63151E-03 -0.59178E-04 2048 0.634E-02 0.239E-02
DAV: 10 -0.996660196407E+03 -0.51093E-03 -0.12056E-04 2176 0.407E-02 0.165E-02
DAV: 11 -0.996660662817E+03 -0.46641E-03 -0.93897E-05 1952 0.322E-02 0.817E-03
DAV: 12 -0.996660825653E+03 -0.16284E-03 -0.63938E-05 2144 0.138E-02 0.114E-02
DAV: 13 -0.996660873029E+03 -0.47377E-04 0.50228E-07 1504 0.182E-03 0.956E-03
DAV: 14 -0.996661040413E+03 -0.16738E-03 -0.10705E-05 1696 0.427E-03 0.341E-03
DAV: 15 -0.996661134706E+03 -0.94294E-04 -0.44426E-06 1504 0.344E-03 0.358E-03
DAV: 16 -0.996661159627E+03 -0.24920E-04 0.30133E-07 1472 0.162E-03 0.317E-03
DAV: 17 -0.996661186554E+03 -0.26928E-04 0.29256E-07 1376 0.151E-03 0.187E-03
DAV: 18 -0.996661197669E+03 -0.11114E-04 0.11493E-06 1472 0.993E-04 0.114E-03
DAV: 19 -0.996661212600E+03 -0.14932E-04 0.10725E-06 1440 0.129E-03 0.469E-04
DAV: 20 -0.996661216726E+03 -0.41252E-05 0.13648E-06 1472 0.707E-04
13 F= -.10058423E+04 E0= -.10058423E+04 d E =-.646995E+00
curvature: -1.41 expect dE=-0.299E+01 dE for cont linesearch -0.518E-04
trial: gam= 1.02309 g(F)= 0.212E+01 g(S)= 0.000E+00 ort =-0.175E-01 (trialstep = 0.265E+00)
search vector abs. value= 0.108E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.996855321968E+03 -0.19411E+00 -0.10029E+02 1792 0.164E+01 0.282E+00
DAV: 2 -0.997045668468E+03 -0.19035E+00 -0.23577E+00 2080 0.238E+00 0.187E+00
DAV: 3 -0.997028104424E+03 0.17564E-01 -0.55787E-02 2144 0.465E-01 0.120E+00
DAV: 4 -0.997019005309E+03 0.90991E-02 -0.51660E-02 2112 0.453E-01 0.381E-01
DAV: 5 -0.997018155795E+03 0.84951E-03 -0.11878E-02 2304 0.232E-01 0.179E-01
DAV: 6 -0.997018189158E+03 -0.33363E-04 -0.26393E-03 2048 0.982E-02 0.824E-02
DAV: 7 -0.997018389590E+03 -0.20043E-03 -0.23144E-04 2048 0.563E-02 0.393E-02
DAV: 8 -0.997018765234E+03 -0.37564E-03 -0.24173E-04 2048 0.487E-02 0.223E-02
DAV: 9 -0.997019212288E+03 -0.44705E-03 -0.14823E-04 2048 0.402E-02 0.155E-02
DAV: 10 -0.997019603165E+03 -0.39088E-03 -0.10805E-04 2080 0.324E-02 0.114E-02
DAV: 11 -0.997019908631E+03 -0.30547E-03 -0.60813E-05 2048 0.244E-02 0.666E-03
DAV: 12 -0.997020057098E+03 -0.14847E-03 -0.30940E-05 2048 0.114E-02 0.778E-03
DAV: 13 -0.997020099049E+03 -0.41951E-04 -0.21126E-07 1472 0.224E-03 0.630E-03
DAV: 14 -0.997020194014E+03 -0.94964E-04 -0.40517E-06 1504 0.301E-03 0.258E-03
DAV: 15 -0.997020228020E+03 -0.34007E-04 0.12952E-07 1504 0.160E-03 0.166E-03
DAV: 16 -0.997020271451E+03 -0.43431E-04 -0.10003E-07 1440 0.159E-03 0.116E-03
DAV: 17 -0.997020287927E+03 -0.16476E-04 0.92351E-07 1504 0.964E-04 0.852E-04
DAV: 18 -0.997020307480E+03 -0.19553E-04 0.66382E-07 1344 0.154E-03 0.464E-04
DAV: 19 -0.997020311739E+03 -0.42598E-05 0.12476E-06 1472 0.838E-04
14 F= -.10062013E+04 E0= -.10062013E+04 d E =-.359029E+00
trial-energy change: -0.359029 1 .order -0.362308 -0.556535 -0.168080
step: 0.3890(harm= 0.3798) dis= 0.06739 next Energy= -1006.240234 (dE=-0.398E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997024334477E+03 -0.40270E-02 -0.21918E+01 1824 0.767E+00 0.133E+00
DAV: 2 -0.997064824464E+03 -0.40490E-01 -0.50694E-01 2016 0.111E+00 0.862E-01
DAV: 3 -0.997060635971E+03 0.41885E-02 -0.11976E-02 2144 0.217E-01 0.528E-01
DAV: 4 -0.997058415497E+03 0.22205E-02 -0.98727E-03 2048 0.199E-01 0.168E-01
DAV: 5 -0.997058202738E+03 0.21276E-03 -0.22406E-03 2304 0.104E-01 0.780E-02
DAV: 6 -0.997058220754E+03 -0.18016E-04 -0.52033E-04 2048 0.448E-02 0.376E-02
DAV: 7 -0.997058303934E+03 -0.83179E-04 -0.45658E-05 2016 0.268E-02 0.181E-02
DAV: 8 -0.997058444476E+03 -0.14054E-03 -0.52892E-05 1984 0.239E-02 0.103E-02
DAV: 9 -0.997058609783E+03 -0.16531E-03 -0.34168E-05 1888 0.201E-02 0.727E-03
DAV: 10 -0.997058759636E+03 -0.14985E-03 -0.25238E-05 1888 0.163E-02 0.548E-03
DAV: 11 -0.997058863216E+03 -0.10358E-03 -0.14052E-05 1600 0.112E-02 0.340E-03
DAV: 12 -0.997058913726E+03 -0.50510E-04 -0.39948E-06 1504 0.425E-03 0.329E-03
DAV: 13 -0.997058935159E+03 -0.21433E-04 0.49597E-07 1472 0.153E-03 0.248E-03
DAV: 14 -0.997058971475E+03 -0.36316E-04 -0.19256E-07 1408 0.171E-03 0.925E-04
DAV: 15 -0.997058979836E+03 -0.83612E-05 0.10960E-06 1504 0.100E-03
15 F= -.10062399E+04 E0= -.10062399E+04 d E =-.397657E+00
curvature: -0.97 expect dE=-0.106E+01 dE for cont linesearch -0.280E-05
trial: gam= 0.45896 g(F)= 0.109E+01 g(S)= 0.000E+00 ort =-0.559E-02 (trialstep = 0.290E+00)
search vector abs. value= 0.337E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997263186723E+03 -0.20422E+00 -0.32484E+01 1792 0.942E+00 0.164E+00
DAV: 2 -0.997324316941E+03 -0.61130E-01 -0.73209E-01 2080 0.133E+00 0.753E-01
DAV: 3 -0.997318431370E+03 0.58856E-02 -0.15310E-02 2176 0.250E-01 0.462E-01
DAV: 4 -0.997315894003E+03 0.25374E-02 -0.10855E-02 2048 0.223E-01 0.153E-01
DAV: 5 -0.997315791368E+03 0.10263E-03 -0.24695E-03 2208 0.107E-01 0.750E-02
DAV: 6 -0.997315821790E+03 -0.30422E-04 -0.58008E-04 2048 0.443E-02 0.440E-02
DAV: 7 -0.997315891362E+03 -0.69572E-04 -0.49401E-05 2176 0.265E-02 0.222E-02
DAV: 8 -0.997316039064E+03 -0.14770E-03 -0.50538E-05 1952 0.267E-02 0.986E-03
DAV: 9 -0.997316174454E+03 -0.13539E-03 -0.50488E-05 1952 0.187E-02 0.774E-03
DAV: 10 -0.997316283365E+03 -0.10891E-03 -0.10364E-05 1664 0.114E-02 0.581E-03
DAV: 11 -0.997316403451E+03 -0.12009E-03 -0.13399E-05 1696 0.128E-02 0.265E-03
DAV: 12 -0.997316451028E+03 -0.47576E-04 -0.97498E-06 1600 0.649E-03 0.288E-03
DAV: 13 -0.997316475459E+03 -0.24432E-04 -0.17976E-07 1408 0.234E-03 0.269E-03
DAV: 14 -0.997316501423E+03 -0.25964E-04 0.42489E-07 1344 0.136E-03 0.148E-03
DAV: 15 -0.997316527634E+03 -0.26211E-04 -0.95886E-08 1440 0.163E-03 0.104E-03
DAV: 16 -0.997316534221E+03 -0.65873E-05 0.12802E-06 1504 0.852E-04
16 F= -.10064956E+04 E0= -.10064956E+04 d E =-.255660E+00
trial-energy change: -0.255660 1 .order -0.255313 -0.315926 -0.194700
step: 0.7555(harm= 0.7555) dis= 0.08051 next Energy= -1006.651580 (dE=-0.412E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997329734357E+03 -0.13207E-01 -0.83915E+01 1792 0.151E+01 0.258E+00
DAV: 2 -0.997489220915E+03 -0.15949E+00 -0.18942E+00 2112 0.213E+00 0.120E+00
DAV: 3 -0.997473992305E+03 0.15229E-01 -0.40982E-02 2176 0.409E-01 0.711E-01
DAV: 4 -0.997467877139E+03 0.61152E-02 -0.26613E-02 2048 0.345E-01 0.238E-01
DAV: 5 -0.997467606074E+03 0.27106E-03 -0.58988E-03 2176 0.168E-01 0.115E-01
DAV: 6 -0.997467652640E+03 -0.46566E-04 -0.13925E-03 2080 0.705E-02 0.682E-02
DAV: 7 -0.997467773842E+03 -0.12120E-03 -0.13477E-04 2240 0.416E-02 0.364E-02
DAV: 8 -0.997468060372E+03 -0.28653E-03 -0.13635E-04 2080 0.447E-02 0.158E-02
DAV: 9 -0.997468316115E+03 -0.25574E-03 -0.14542E-04 2144 0.304E-02 0.133E-02
DAV: 10 -0.997468504135E+03 -0.18802E-03 -0.30899E-05 2016 0.168E-02 0.106E-02
DAV: 11 -0.997468730926E+03 -0.22679E-03 -0.25163E-05 1824 0.178E-02 0.445E-03
DAV: 12 -0.997468854443E+03 -0.12352E-03 -0.24764E-05 1984 0.122E-02 0.343E-03
DAV: 13 -0.997468920031E+03 -0.65587E-04 -0.66222E-06 1408 0.498E-03 0.334E-03
DAV: 14 -0.997468958822E+03 -0.38792E-04 0.62837E-08 1472 0.174E-03 0.199E-03
DAV: 15 -0.997469008092E+03 -0.49270E-04 -0.17745E-06 1440 0.212E-03 0.118E-03
DAV: 16 -0.997469019993E+03 -0.11901E-04 0.10794E-06 1504 0.113E-03 0.874E-04
DAV: 17 -0.997469031825E+03 -0.11832E-04 0.11719E-06 1408 0.998E-04 0.706E-04
DAV: 18 -0.997469036845E+03 -0.50198E-05 0.14955E-06 1472 0.593E-04
17 F= -.10066454E+04 E0= -.10066454E+04 d E =-.405492E+00
curvature: -1.17 expect dE=-0.156E+01 dE for cont linesearch -0.459E-03
trial: gam= 1.21023 g(F)= 0.134E+01 g(S)= 0.000E+00 ort =-0.364E-01 (trialstep = 0.209E+00)
search vector abs. value= 0.618E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997639874398E+03 -0.17084E+00 -0.22876E+01 1792 0.794E+00 0.158E+00
DAV: 2 -0.997684588790E+03 -0.44714E-01 -0.54689E-01 2112 0.116E+00 0.764E-01
DAV: 3 -0.997680376055E+03 0.42127E-02 -0.14293E-02 2176 0.246E-01 0.400E-01
DAV: 4 -0.997679242664E+03 0.11334E-02 -0.69898E-03 2048 0.157E-01 0.154E-01
DAV: 5 -0.997679162139E+03 0.80525E-04 -0.12769E-03 2432 0.886E-02 0.652E-02
DAV: 6 -0.997679253658E+03 -0.91519E-04 -0.29060E-04 2016 0.335E-02 0.384E-02
DAV: 7 -0.997679387219E+03 -0.13356E-03 -0.50866E-05 2048 0.188E-02 0.160E-02
DAV: 8 -0.997679525826E+03 -0.13861E-03 -0.27798E-05 1952 0.149E-02 0.811E-03
DAV: 9 -0.997679654488E+03 -0.12866E-03 -0.15533E-05 1792 0.114E-02 0.588E-03
DAV: 10 -0.997679775585E+03 -0.12110E-03 -0.95232E-06 1632 0.892E-03 0.374E-03
DAV: 11 -0.997679870063E+03 -0.94479E-04 -0.73462E-06 1568 0.766E-03 0.231E-03
DAV: 12 -0.997679922783E+03 -0.52720E-04 -0.43814E-06 1440 0.439E-03 0.217E-03
DAV: 13 -0.997679935718E+03 -0.12935E-04 0.52037E-07 1504 0.148E-03 0.184E-03
DAV: 14 -0.997679954963E+03 -0.19245E-04 0.58780E-07 1376 0.136E-03 0.934E-04
DAV: 15 -0.997679965081E+03 -0.10118E-04 0.93539E-07 1472 0.897E-04 0.735E-04
DAV: 16 -0.997679969707E+03 -0.46255E-05 0.13935E-06 1472 0.630E-04
18 F= -.10068550E+04 E0= -.10068550E+04 d E =-.209548E+00
trial-energy change: -0.209548 1 .order -0.209722 -0.269783 -0.149662
step: 0.4687(harm= 0.4687) dis= 0.06731 next Energy= -1006.948364 (dE=-0.303E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997712472271E+03 -0.32507E-01 -0.35523E+01 1792 0.989E+00 0.197E+00
DAV: 2 -0.997782823373E+03 -0.70351E-01 -0.85356E-01 2144 0.145E+00 0.964E-01
DAV: 3 -0.997776349668E+03 0.64737E-02 -0.22154E-02 2112 0.308E-01 0.509E-01
DAV: 4 -0.997774592951E+03 0.17567E-02 -0.11211E-02 2048 0.200E-01 0.194E-01
DAV: 5 -0.997774466674E+03 0.12628E-03 -0.20617E-03 2464 0.113E-01 0.817E-02
DAV: 6 -0.997774600176E+03 -0.13350E-03 -0.46804E-04 1984 0.422E-02 0.483E-02
DAV: 7 -0.997774784505E+03 -0.18433E-03 -0.83373E-05 2048 0.235E-02 0.203E-02
DAV: 8 -0.997774972731E+03 -0.18823E-03 -0.44844E-05 1952 0.187E-02 0.105E-02
DAV: 9 -0.997775140016E+03 -0.16729E-03 -0.23079E-05 1824 0.138E-02 0.742E-03
DAV: 10 -0.997775314973E+03 -0.17496E-03 -0.15680E-05 1792 0.117E-02 0.460E-03
DAV: 11 -0.997775442764E+03 -0.12779E-03 -0.13200E-05 1664 0.976E-03 0.290E-03
DAV: 12 -0.997775518923E+03 -0.76159E-04 -0.73483E-06 1504 0.560E-03 0.251E-03
DAV: 13 -0.997775532256E+03 -0.13334E-04 0.34812E-07 1504 0.172E-03 0.223E-03
DAV: 14 -0.997775546577E+03 -0.14321E-04 0.99736E-07 1408 0.127E-03 0.128E-03
DAV: 15 -0.997775572086E+03 -0.25508E-04 -0.46569E-08 1344 0.145E-03 0.146E-03
DAV: 16 -0.997775574957E+03 -0.28708E-05 0.13120E-06 1536 0.875E-04
19 F= -.10069494E+04 E0= -.10069494E+04 d E =-.303974E+00
curvature: -1.12 expect dE=-0.120E+01 dE for cont linesearch -0.196E-04
trial: gam= 0.68593 g(F)= 0.107E+01 g(S)= 0.000E+00 ort = 0.104E-01 (trialstep = 0.261E+00)
search vector abs. value= 0.399E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997930534056E+03 -0.15496E+00 -0.24700E+01 1792 0.809E+00 0.148E+00
DAV: 2 -0.997973350107E+03 -0.42816E-01 -0.55198E-01 2080 0.116E+00 0.958E-01
DAV: 3 -0.997968798119E+03 0.45520E-02 -0.15538E-02 2176 0.234E-01 0.560E-01
DAV: 4 -0.997966987470E+03 0.18106E-02 -0.10467E-02 2080 0.190E-01 0.158E-01
DAV: 5 -0.997966917462E+03 0.70009E-04 -0.18881E-03 2240 0.956E-02 0.769E-02
DAV: 6 -0.997967017681E+03 -0.10022E-03 -0.54810E-04 2016 0.430E-02 0.424E-02
DAV: 7 -0.997967133864E+03 -0.11618E-03 -0.69630E-05 2080 0.216E-02 0.216E-02
DAV: 8 -0.997967290632E+03 -0.15677E-03 -0.42340E-05 1984 0.182E-02 0.103E-02
DAV: 9 -0.997967397133E+03 -0.10650E-03 -0.20707E-05 1792 0.108E-02 0.764E-03
DAV: 10 -0.997967533045E+03 -0.13591E-03 -0.81920E-06 1536 0.104E-02 0.454E-03
DAV: 11 -0.997967644751E+03 -0.11171E-03 -0.15095E-05 1760 0.101E-02 0.321E-03
DAV: 12 -0.997967715175E+03 -0.70424E-04 -0.76415E-06 1504 0.676E-03 0.192E-03
DAV: 13 -0.997967745980E+03 -0.30805E-04 -0.10967E-06 1472 0.285E-03 0.197E-03
DAV: 14 -0.997967762489E+03 -0.16509E-04 0.57502E-07 1440 0.126E-03 0.143E-03
DAV: 15 -0.997967778803E+03 -0.16313E-04 0.62339E-07 1440 0.121E-03 0.673E-04
DAV: 16 -0.997967783770E+03 -0.49669E-05 0.13035E-06 1472 0.636E-04
20 F= -.10071418E+04 E0= -.10071418E+04 d E =-.192429E+00
trial-energy change: -0.192429 1 .order -0.193338 -0.280207 -0.106469
step: 0.4291(harm= 0.4204) dis= 0.04334 next Energy= -1007.175965 (dE=-0.227E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.997986151978E+03 -0.18373E-01 -0.10308E+01 1792 0.522E+00 0.949E-01
DAV: 2 -0.998003925153E+03 -0.17773E-01 -0.22964E-01 2080 0.751E-01 0.623E-01
DAV: 3 -0.998002012395E+03 0.19128E-02 -0.65265E-03 2144 0.151E-01 0.371E-01
DAV: 4 -0.998001193617E+03 0.81878E-03 -0.44864E-03 2080 0.125E-01 0.106E-01
DAV: 5 -0.998001144592E+03 0.49024E-04 -0.81023E-04 2272 0.634E-02 0.516E-02
DAV: 6 -0.998001186428E+03 -0.41836E-04 -0.24719E-04 2048 0.290E-02 0.279E-02
DAV: 7 -0.998001244513E+03 -0.58085E-04 -0.30624E-05 2016 0.142E-02 0.143E-02
DAV: 8 -0.998001323656E+03 -0.79143E-04 -0.16632E-05 1856 0.117E-02 0.622E-03
DAV: 9 -0.998001385382E+03 -0.61726E-04 -0.79380E-06 1600 0.759E-03 0.458E-03
DAV: 10 -0.998001462743E+03 -0.77361E-04 -0.39683E-06 1504 0.773E-03 0.283E-03
DAV: 11 -0.998001516623E+03 -0.53880E-04 -0.54505E-06 1504 0.625E-03 0.186E-03
DAV: 12 -0.998001550232E+03 -0.33610E-04 -0.18793E-06 1472 0.375E-03 0.136E-03
DAV: 13 -0.998001564911E+03 -0.14678E-04 0.44924E-07 1440 0.159E-03 0.114E-03
DAV: 14 -0.998001576105E+03 -0.11195E-04 0.10053E-06 1440 0.920E-04 0.714E-04
DAV: 15 -0.998001583867E+03 -0.77621E-05 0.11246E-06 1440 0.713E-04
21 F= -.10071760E+04 E0= -.10071760E+04 d E =-.226600E+00
curvature: -0.78 expect dE=-0.425E+00 dE for cont linesearch -0.250E-07
trial: gam= 0.51765 g(F)= 0.546E+00 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.294E+00)
search vector abs. value= 0.161E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998105241060E+03 -0.10366E+00 -0.12594E+01 1792 0.586E+00 0.115E+00
DAV: 2 -0.998126661663E+03 -0.21421E-01 -0.25722E-01 2112 0.796E-01 0.454E-01
DAV: 3 -0.998124358518E+03 0.23031E-02 -0.71924E-03 2144 0.169E-01 0.238E-01
DAV: 4 -0.998123591555E+03 0.76696E-03 -0.30406E-03 2080 0.119E-01 0.807E-02
DAV: 5 -0.998123558822E+03 0.32733E-04 -0.66958E-04 2144 0.572E-02 0.429E-02
DAV: 6 -0.998123568445E+03 -0.96232E-05 -0.15988E-04 2080 0.252E-02 0.252E-02
DAV: 7 -0.998123591765E+03 -0.23319E-04 -0.15225E-05 1824 0.168E-02 0.126E-02
DAV: 8 -0.998123646708E+03 -0.54944E-04 -0.25323E-05 1856 0.194E-02 0.583E-03
DAV: 9 -0.998123702691E+03 -0.55983E-04 -0.23093E-05 1856 0.139E-02 0.505E-03
DAV: 10 -0.998123742639E+03 -0.39948E-04 -0.60246E-06 1440 0.785E-03 0.426E-03
DAV: 11 -0.998123774127E+03 -0.31488E-04 -0.18789E-06 1472 0.508E-03 0.232E-03
DAV: 12 -0.998123802388E+03 -0.28261E-04 -0.13078E-06 1440 0.363E-03 0.150E-03
DAV: 13 -0.998123816076E+03 -0.13687E-04 0.36849E-07 1504 0.168E-03 0.113E-03
DAV: 14 -0.998123829701E+03 -0.13625E-04 0.81732E-07 1440 0.103E-03 0.519E-04
DAV: 15 -0.998123835295E+03 -0.55937E-05 0.13092E-06 1504 0.635E-04
22 F= -.10073036E+04 E0= -.10073036E+04 d E =-.127624E+00
trial-energy change: -0.127624 1 .order -0.127544 -0.160643 -0.094445
step: 0.7143(harm= 0.7143) dis= 0.03784 next Energy= -1007.370898 (dE=-0.195E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998144288221E+03 -0.20459E-01 -0.25628E+01 1792 0.836E+00 0.165E+00
DAV: 2 -0.998188243733E+03 -0.43956E-01 -0.52627E-01 2112 0.114E+00 0.650E-01
DAV: 3 -0.998183651356E+03 0.45924E-02 -0.14876E-02 2208 0.242E-01 0.344E-01
DAV: 4 -0.998182132538E+03 0.15188E-02 -0.62605E-03 2080 0.170E-01 0.116E-01
DAV: 5 -0.998182072927E+03 0.59611E-04 -0.13939E-03 2112 0.826E-02 0.618E-02
DAV: 6 -0.998182088319E+03 -0.15392E-04 -0.34257E-04 2080 0.366E-02 0.360E-02
DAV: 7 -0.998182127095E+03 -0.38776E-04 -0.35227E-05 2080 0.243E-02 0.181E-02
DAV: 8 -0.998182220744E+03 -0.93649E-04 -0.49700E-05 1952 0.274E-02 0.839E-03
DAV: 9 -0.998182314156E+03 -0.93412E-04 -0.49041E-05 1984 0.195E-02 0.740E-03
DAV: 10 -0.998182377407E+03 -0.63251E-04 -0.12455E-05 1696 0.104E-02 0.660E-03
DAV: 11 -0.998182430927E+03 -0.53520E-04 -0.36566E-06 1568 0.692E-03 0.352E-03
DAV: 12 -0.998182485753E+03 -0.54826E-04 -0.37925E-06 1472 0.610E-03 0.220E-03
DAV: 13 -0.998182515287E+03 -0.29534E-04 -0.20868E-06 1472 0.330E-03 0.176E-03
DAV: 14 -0.998182531691E+03 -0.16404E-04 0.56238E-07 1408 0.138E-03 0.139E-03
DAV: 15 -0.998182541717E+03 -0.10026E-04 0.11330E-06 1472 0.880E-04 0.752E-04
DAV: 16 -0.998182553647E+03 -0.11930E-04 0.97616E-07 1408 0.950E-04 0.563E-04
DAV: 17 -0.998182556704E+03 -0.30565E-05 0.14442E-06 1440 0.605E-04
23 F= -.10073703E+04 E0= -.10073703E+04 d E =-.194296E+00
curvature: -1.06 expect dE=-0.844E+00 dE for cont linesearch -0.120E-04
trial: gam= 1.42283 g(F)= 0.798E+00 g(S)= 0.000E+00 ort =-0.428E-02 (trialstep = 0.151E+00)
search vector abs. value= 0.406E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998266192910E+03 -0.83639E-01 -0.88623E+00 1792 0.487E+00 0.870E-01
DAV: 2 -0.998281182959E+03 -0.14990E-01 -0.17796E-01 2080 0.656E-01 0.457E-01
DAV: 3 -0.998279974528E+03 0.12084E-02 -0.47017E-03 2176 0.128E-01 0.259E-01
DAV: 4 -0.998279574030E+03 0.40050E-03 -0.22867E-03 2112 0.973E-02 0.728E-02
DAV: 5 -0.998279585500E+03 -0.11470E-04 -0.45620E-04 2112 0.453E-02 0.384E-02
DAV: 6 -0.998279611510E+03 -0.26010E-04 -0.14421E-04 2112 0.212E-02 0.220E-02
DAV: 7 -0.998279637024E+03 -0.25513E-04 -0.12205E-05 1888 0.960E-03 0.108E-02
DAV: 8 -0.998279671462E+03 -0.34438E-04 -0.61873E-06 1440 0.658E-03 0.430E-03
DAV: 9 -0.998279701349E+03 -0.29888E-04 -0.21221E-06 1472 0.469E-03 0.279E-03
DAV: 10 -0.998279737531E+03 -0.36182E-04 -0.12806E-06 1440 0.461E-03 0.166E-03
DAV: 11 -0.998279760204E+03 -0.22673E-04 -0.10606E-06 1472 0.340E-03 0.130E-03
DAV: 12 -0.998279772834E+03 -0.12630E-04 0.42067E-07 1440 0.191E-03 0.894E-04
DAV: 13 -0.998279779390E+03 -0.65558E-05 0.10959E-06 1472 0.950E-04
24 F= -.10074735E+04 E0= -.10074735E+04 d E =-.103246E+00
trial-energy change: -0.103246 1 .order -0.103274 -0.119367 -0.087181
step: 0.5588(harm= 0.5588) dis= 0.04261 next Energy= -1007.591626 (dE=-0.221E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998278474812E+03 0.12980E-02 -0.64903E+01 1792 0.132E+01 0.234E+00
DAV: 2 -0.998391901848E+03 -0.11343E+00 -0.13329E+00 2176 0.179E+00 0.124E+00
DAV: 3 -0.998383634077E+03 0.82678E-02 -0.35795E-02 2112 0.352E-01 0.711E-01
DAV: 4 -0.998381002948E+03 0.26311E-02 -0.17652E-02 2112 0.269E-01 0.207E-01
DAV: 5 -0.998381096986E+03 -0.94038E-04 -0.34551E-03 2112 0.126E-01 0.106E-01
DAV: 6 -0.998381265576E+03 -0.16859E-03 -0.11853E-03 2080 0.606E-02 0.594E-02
DAV: 7 -0.998381401003E+03 -0.13543E-03 -0.11376E-04 2208 0.266E-02 0.290E-02
DAV: 8 -0.998381570766E+03 -0.16976E-03 -0.50996E-05 2080 0.171E-02 0.126E-02
DAV: 9 -0.998381678903E+03 -0.10814E-03 -0.16235E-05 1696 0.101E-02 0.819E-03
DAV: 10 -0.998381843030E+03 -0.16413E-03 -0.16146E-05 1856 0.116E-02 0.469E-03
DAV: 11 -0.998381941990E+03 -0.98960E-04 -0.11587E-05 1664 0.875E-03 0.362E-03
DAV: 12 -0.998382012231E+03 -0.70242E-04 -0.81380E-06 1600 0.654E-03 0.221E-03
DAV: 13 -0.998382048739E+03 -0.36508E-04 -0.12254E-06 1472 0.305E-03 0.211E-03
DAV: 14 -0.998382066772E+03 -0.18034E-04 0.28164E-07 1472 0.156E-03 0.149E-03
DAV: 15 -0.998382083865E+03 -0.17093E-04 0.51341E-07 1440 0.136E-03 0.595E-04
DAV: 16 -0.998382092972E+03 -0.91067E-05 0.93574E-07 1472 0.931E-04
25 F= -.10075929E+04 E0= -.10075929E+04 d E =-.222607E+00
curvature: -1.43 expect dE=-0.985E+00 dE for cont linesearch -0.240E-04
trial: gam= 0.81033 g(F)= 0.689E+00 g(S)= 0.000E+00 ort = 0.826E-02 (trialstep = 0.232E+00)
search vector abs. value= 0.336E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998458429430E+03 -0.76346E-01 -0.22147E+01 1792 0.757E+00 0.139E+00
DAV: 2 -0.998497558392E+03 -0.39129E-01 -0.46797E-01 2048 0.104E+00 0.622E-01
DAV: 3 -0.998494083821E+03 0.34746E-02 -0.10610E-02 2176 0.188E-01 0.344E-01
DAV: 4 -0.998492963933E+03 0.11199E-02 -0.61691E-03 2048 0.151E-01 0.102E-01
DAV: 5 -0.998493000917E+03 -0.36984E-04 -0.11234E-03 2144 0.653E-02 0.607E-02
DAV: 6 -0.998493037209E+03 -0.36292E-04 -0.28274E-04 2048 0.295E-02 0.338E-02
DAV: 7 -0.998493077675E+03 -0.40466E-04 -0.23913E-05 2112 0.136E-02 0.174E-02
DAV: 8 -0.998493142239E+03 -0.64564E-04 -0.17643E-05 1856 0.110E-02 0.652E-03
DAV: 9 -0.998493185468E+03 -0.43229E-04 -0.53534E-06 1504 0.611E-03 0.450E-03
DAV: 10 -0.998493241048E+03 -0.55580E-04 -0.23851E-06 1440 0.545E-03 0.295E-03
DAV: 11 -0.998493294488E+03 -0.53440E-04 -0.42283E-06 1504 0.582E-03 0.191E-03
DAV: 12 -0.998493328877E+03 -0.34389E-04 -0.30239E-06 1504 0.458E-03 0.131E-03
DAV: 13 -0.998493341289E+03 -0.12411E-04 0.26650E-07 1440 0.182E-03 0.153E-03
DAV: 14 -0.998493347188E+03 -0.58997E-05 0.11319E-06 1504 0.811E-04
26 F= -.10077133E+04 E0= -.10077133E+04 d E =-.120419E+00
trial-energy change: -0.120419 1 .order -0.120744 -0.161496 -0.079993
step: 0.4719(harm= 0.4603) dis= 0.02811 next Energy= -1007.754211 (dE=-0.161E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998487074016E+03 0.62673E-02 -0.23557E+01 1792 0.780E+00 0.144E+00
DAV: 2 -0.998528833908E+03 -0.41760E-01 -0.49874E-01 2080 0.107E+00 0.643E-01
DAV: 3 -0.998525134085E+03 0.36998E-02 -0.11227E-02 2176 0.194E-01 0.350E-01
DAV: 4 -0.998523975673E+03 0.11584E-02 -0.65815E-03 2048 0.155E-01 0.104E-01
DAV: 5 -0.998524013503E+03 -0.37829E-04 -0.11667E-03 2176 0.667E-02 0.631E-02
DAV: 6 -0.998524052169E+03 -0.38667E-04 -0.29442E-04 2048 0.301E-02 0.347E-02
DAV: 7 -0.998524095784E+03 -0.43614E-04 -0.25165E-05 2080 0.139E-02 0.181E-02
DAV: 8 -0.998524164109E+03 -0.68325E-04 -0.18612E-05 1856 0.112E-02 0.684E-03
DAV: 9 -0.998524211036E+03 -0.46927E-04 -0.57631E-06 1536 0.633E-03 0.462E-03
DAV: 10 -0.998524269894E+03 -0.58858E-04 -0.26681E-06 1472 0.562E-03 0.306E-03
DAV: 11 -0.998524326754E+03 -0.56860E-04 -0.43421E-06 1504 0.594E-03 0.194E-03
DAV: 12 -0.998524365434E+03 -0.38680E-04 -0.36976E-06 1504 0.495E-03 0.131E-03
DAV: 13 -0.998524377850E+03 -0.12416E-04 0.80469E-08 1472 0.194E-03 0.162E-03
DAV: 14 -0.998524383183E+03 -0.53328E-05 0.11314E-06 1440 0.810E-04
27 F= -.10077541E+04 E0= -.10077541E+04 d E =-.161248E+00
curvature: -1.11 expect dE=-0.568E+00 dE for cont linesearch -0.333E-06
trial: gam= 0.78071 g(F)= 0.511E+00 g(S)= 0.000E+00 ort =-0.100E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.256E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998589993141E+03 -0.65615E-01 -0.23640E+01 1792 0.787E+00 0.117E+00
DAV: 2 -0.998633097893E+03 -0.43105E-01 -0.48443E-01 2080 0.105E+00 0.597E-01
DAV: 3 -0.998630067033E+03 0.30309E-02 -0.86841E-03 2208 0.180E-01 0.350E-01
DAV: 4 -0.998629113302E+03 0.95373E-03 -0.67411E-03 2080 0.160E-01 0.106E-01
DAV: 5 -0.998629144885E+03 -0.31583E-04 -0.12582E-03 2176 0.706E-02 0.616E-02
DAV: 6 -0.998629194802E+03 -0.49917E-04 -0.35825E-04 2016 0.313E-02 0.338E-02
DAV: 7 -0.998629222859E+03 -0.28057E-04 -0.28211E-05 2080 0.135E-02 0.199E-02
DAV: 8 -0.998629273989E+03 -0.51129E-04 -0.16418E-05 1856 0.925E-03 0.658E-03
DAV: 9 -0.998629307760E+03 -0.33771E-04 -0.30080E-06 1440 0.535E-03 0.321E-03
DAV: 10 -0.998629342960E+03 -0.35201E-04 -0.11510E-06 1440 0.410E-03 0.234E-03
DAV: 11 -0.998629374090E+03 -0.31130E-04 -0.85605E-07 1440 0.396E-03 0.136E-03
DAV: 12 -0.998629397175E+03 -0.23084E-04 -0.10248E-06 1472 0.340E-03 0.110E-03
DAV: 13 -0.998629406202E+03 -0.90272E-05 0.48553E-07 1440 0.168E-03
28 F= -.10078703E+04 E0= -.10078703E+04 d E =-.116141E+00
trial-energy change: -0.116141 1 .order -0.115944 -0.143052 -0.088836
step: 0.7394(harm= 0.7394) dis= 0.04550 next Energy= -1007.942859 (dE=-0.189E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998573215140E+03 0.56182E-01 -0.63464E+01 1792 0.129E+01 0.194E+00
DAV: 2 -0.998690508425E+03 -0.11729E+00 -0.13171E+00 2112 0.172E+00 0.983E-01
DAV: 3 -0.998682421438E+03 0.80870E-02 -0.23742E-02 2176 0.296E-01 0.579E-01
DAV: 4 -0.998679891890E+03 0.25295E-02 -0.18279E-02 2080 0.263E-01 0.175E-01
DAV: 5 -0.998679974291E+03 -0.82401E-04 -0.33999E-03 2176 0.117E-01 0.100E-01
DAV: 6 -0.998680105879E+03 -0.13159E-03 -0.95411E-04 2016 0.510E-02 0.556E-02
DAV: 7 -0.998680168887E+03 -0.63008E-04 -0.79105E-05 2080 0.223E-02 0.326E-02
DAV: 8 -0.998680283308E+03 -0.11442E-03 -0.47310E-05 2080 0.150E-02 0.113E-02
DAV: 9 -0.998680357107E+03 -0.73799E-04 -0.10625E-05 1664 0.883E-03 0.536E-03
DAV: 10 -0.998680428707E+03 -0.71600E-04 -0.45424E-06 1504 0.631E-03 0.388E-03
DAV: 11 -0.998680500376E+03 -0.71669E-04 -0.49394E-06 1536 0.695E-03 0.223E-03
DAV: 12 -0.998680545867E+03 -0.45491E-04 -0.53867E-06 1536 0.546E-03 0.185E-03
DAV: 13 -0.998680564504E+03 -0.18638E-04 -0.56824E-07 1504 0.261E-03 0.163E-03
DAV: 14 -0.998680571042E+03 -0.65374E-05 0.87658E-07 1504 0.109E-03
29 F= -.10079402E+04 E0= -.10079402E+04 d E =-.186022E+00
curvature: -1.85 expect dE=-0.141E+01 dE for cont linesearch -0.185E-03
trial: gam= 1.46259 g(F)= 0.762E+00 g(S)= 0.000E+00 ort =-0.160E-01 (trialstep = 0.154E+00)
search vector abs. value= 0.619E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998740516486E+03 -0.59952E-01 -0.16615E+01 1792 0.659E+00 0.944E-01
DAV: 2 -0.998770454963E+03 -0.29938E-01 -0.33414E-01 2080 0.863E-01 0.476E-01
DAV: 3 -0.998768584917E+03 0.18700E-02 -0.58024E-03 2176 0.140E-01 0.284E-01
DAV: 4 -0.998767982377E+03 0.60254E-03 -0.41051E-03 2016 0.125E-01 0.897E-02
DAV: 5 -0.998768015050E+03 -0.32673E-04 -0.75845E-04 2144 0.557E-02 0.483E-02
DAV: 6 -0.998768063611E+03 -0.48560E-04 -0.22416E-04 2048 0.249E-02 0.261E-02
DAV: 7 -0.998768094667E+03 -0.31056E-04 -0.18116E-05 1856 0.108E-02 0.144E-02
DAV: 8 -0.998768141353E+03 -0.46687E-04 -0.11554E-05 1600 0.728E-03 0.533E-03
DAV: 9 -0.998768170185E+03 -0.28832E-04 -0.19448E-06 1536 0.410E-03 0.268E-03
DAV: 10 -0.998768203568E+03 -0.33383E-04 -0.96570E-07 1440 0.322E-03 0.214E-03
DAV: 11 -0.998768228669E+03 -0.25101E-04 -0.33989E-07 1504 0.263E-03 0.136E-03
DAV: 12 -0.998768249029E+03 -0.20360E-04 -0.16609E-07 1408 0.236E-03 0.872E-04
DAV: 13 -0.998768258670E+03 -0.96412E-05 0.75090E-07 1504 0.128E-03
30 F= -.10080371E+04 E0= -.10080371E+04 d E =-.969711E-01
trial-energy change: -0.096971 1 .order -0.096993 -0.113629 -0.080357
step: 0.5254(harm= 0.5254) dis= 0.05232 next Energy= -1008.134185 (dE=-0.194E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998678169329E+03 0.90080E-01 -0.96822E+01 1792 0.159E+01 0.232E+00
DAV: 2 -0.998856689334E+03 -0.17852E+00 -0.19742E+00 2144 0.209E+00 0.115E+00
DAV: 3 -0.998845856800E+03 0.10833E-01 -0.34971E-02 2208 0.343E-01 0.677E-01
DAV: 4 -0.998842584364E+03 0.32724E-02 -0.24047E-02 1984 0.299E-01 0.214E-01
DAV: 5 -0.998842784248E+03 -0.19988E-03 -0.43279E-03 2144 0.133E-01 0.115E-01
DAV: 6 -0.998843045825E+03 -0.26158E-03 -0.12556E-03 2016 0.586E-02 0.641E-02
DAV: 7 -0.998843183004E+03 -0.13718E-03 -0.11668E-04 2080 0.253E-02 0.349E-02
DAV: 8 -0.998843374183E+03 -0.19118E-03 -0.64818E-05 2080 0.159E-02 0.132E-02
DAV: 9 -0.998843484124E+03 -0.10994E-03 -0.15358E-05 1696 0.939E-03 0.660E-03
DAV: 10 -0.998843600927E+03 -0.11680E-03 -0.74357E-06 1600 0.636E-03 0.453E-03
DAV: 11 -0.998843706858E+03 -0.10593E-03 -0.79863E-06 1600 0.671E-03 0.296E-03
DAV: 12 -0.998843778199E+03 -0.71341E-04 -0.84171E-06 1568 0.597E-03 0.218E-03
DAV: 13 -0.998843805559E+03 -0.27359E-04 -0.11664E-06 1536 0.269E-03 0.184E-03
DAV: 14 -0.998843818466E+03 -0.12907E-04 0.45486E-07 1408 0.133E-03 0.107E-03
DAV: 15 -0.998843828947E+03 -0.10481E-04 0.77669E-07 1472 0.104E-03 0.616E-04
DAV: 16 -0.998843834585E+03 -0.56383E-05 0.11671E-06 1472 0.683E-04
31 F= -.10081357E+04 E0= -.10081357E+04 d E =-.195592E+00
curvature: -2.20 expect dE=-0.114E+01 dE for cont linesearch -0.393E-04
trial: gam= 0.55769 g(F)= 0.520E+00 g(S)= 0.000E+00 ort = 0.105E-01 (trialstep = 0.228E+00)
search vector abs. value= 0.246E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998902831667E+03 -0.59003E-01 -0.15804E+01 1792 0.639E+00 0.107E+00
DAV: 2 -0.998931930072E+03 -0.29098E-01 -0.33177E-01 2048 0.870E-01 0.562E-01
DAV: 3 -0.998929487355E+03 0.24427E-02 -0.66802E-03 2144 0.155E-01 0.318E-01
DAV: 4 -0.998928680779E+03 0.80658E-03 -0.38781E-03 2016 0.116E-01 0.960E-02
DAV: 5 -0.998928695895E+03 -0.15116E-04 -0.67631E-04 2144 0.542E-02 0.452E-02
DAV: 6 -0.998928736639E+03 -0.40743E-04 -0.16339E-04 2080 0.223E-02 0.278E-02
DAV: 7 -0.998928780886E+03 -0.44248E-04 -0.19761E-05 2080 0.102E-02 0.131E-02
DAV: 8 -0.998928840119E+03 -0.59232E-04 -0.93767E-06 1600 0.719E-03 0.490E-03
DAV: 9 -0.998928884898E+03 -0.44779E-04 -0.35647E-06 1504 0.484E-03 0.324E-03
DAV: 10 -0.998928949759E+03 -0.64862E-04 -0.35829E-06 1472 0.491E-03 0.216E-03
DAV: 11 -0.998928988688E+03 -0.38929E-04 -0.22466E-06 1472 0.377E-03 0.183E-03
DAV: 12 -0.998929011107E+03 -0.22419E-04 -0.36491E-07 1440 0.228E-03 0.104E-03
DAV: 13 -0.998929023612E+03 -0.12505E-04 0.69835E-07 1440 0.120E-03 0.715E-04
DAV: 14 -0.998929033052E+03 -0.94401E-05 0.90898E-07 1376 0.850E-04
32 F= -.10082301E+04 E0= -.10082301E+04 d E =-.943571E-01
trial-energy change: -0.094357 1 .order -0.094435 -0.119891 -0.068980
step: 0.5372(harm= 0.5372) dis= 0.02815 next Energy= -1008.276912 (dE=-0.141E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998915666615E+03 0.13357E-01 -0.28993E+01 1792 0.865E+00 0.145E+00
DAV: 2 -0.998969230433E+03 -0.53564E-01 -0.61034E-01 2080 0.118E+00 0.757E-01
DAV: 3 -0.998964742445E+03 0.44880E-02 -0.12493E-02 2176 0.212E-01 0.422E-01
DAV: 4 -0.998963300357E+03 0.14421E-02 -0.71456E-03 2016 0.157E-01 0.126E-01
DAV: 5 -0.998963335618E+03 -0.35261E-04 -0.12212E-03 2112 0.732E-02 0.611E-02
DAV: 6 -0.998963412704E+03 -0.77086E-04 -0.30589E-04 2080 0.304E-02 0.379E-02
DAV: 7 -0.998963491158E+03 -0.78453E-04 -0.39964E-05 2080 0.143E-02 0.175E-02
DAV: 8 -0.998963590330E+03 -0.99173E-04 -0.20365E-05 1952 0.982E-03 0.736E-03
DAV: 9 -0.998963656454E+03 -0.66123E-04 -0.65357E-06 1632 0.640E-03 0.443E-03
DAV: 10 -0.998963756737E+03 -0.10028E-03 -0.63780E-06 1632 0.627E-03 0.315E-03
DAV: 11 -0.998963822332E+03 -0.65594E-04 -0.39902E-06 1504 0.502E-03 0.248E-03
DAV: 12 -0.998963864964E+03 -0.42633E-04 -0.19454E-06 1472 0.336E-03 0.136E-03
DAV: 13 -0.998963888668E+03 -0.23704E-04 -0.74441E-08 1408 0.174E-03 0.968E-04
DAV: 14 -0.998963900315E+03 -0.11646E-04 0.80759E-07 1472 0.105E-03 0.720E-04
DAV: 15 -0.998963910979E+03 -0.10665E-04 0.73178E-07 1408 0.988E-04 0.288E-04
DAV: 16 -0.998963913653E+03 -0.26732E-05 0.12962E-06 1504 0.528E-04
33 F= -.10082775E+04 E0= -.10082775E+04 d E =-.141802E+00
curvature: -1.26 expect dE=-0.710E+00 dE for cont linesearch -0.164E-04
trial: gam= 1.14457 g(F)= 0.565E+00 g(S)= 0.000E+00 ort = 0.566E-02 (trialstep = 0.188E+00)
search vector abs. value= 0.380E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999018290541E+03 -0.54380E-01 -0.15695E+01 1792 0.639E+00 0.101E+00
DAV: 2 -0.999046722770E+03 -0.28432E-01 -0.31907E-01 2080 0.844E-01 0.522E-01
DAV: 3 -0.999044806561E+03 0.19162E-02 -0.55688E-03 2176 0.141E-01 0.308E-01
DAV: 4 -0.999044148195E+03 0.65837E-03 -0.36910E-03 2048 0.127E-01 0.837E-02
DAV: 5 -0.999044178534E+03 -0.30339E-04 -0.82577E-04 2080 0.575E-02 0.498E-02
DAV: 6 -0.999044199202E+03 -0.20667E-04 -0.16840E-04 2048 0.226E-02 0.300E-02
DAV: 7 -0.999044227140E+03 -0.27938E-04 -0.12851E-05 1664 0.123E-02 0.158E-02
DAV: 8 -0.999044274353E+03 -0.47213E-04 -0.13903E-05 1728 0.121E-02 0.539E-03
DAV: 9 -0.999044304330E+03 -0.29978E-04 -0.84951E-06 1536 0.717E-03 0.368E-03
DAV: 10 -0.999044330109E+03 -0.25778E-04 -0.77020E-07 1472 0.398E-03 0.279E-03
DAV: 11 -0.999044368035E+03 -0.37926E-04 -0.17703E-06 1408 0.569E-03 0.143E-03
DAV: 12 -0.999044388287E+03 -0.20252E-04 -0.21989E-06 1472 0.420E-03 0.948E-04
DAV: 13 -0.999044399389E+03 -0.11102E-04 0.20299E-07 1504 0.203E-03 0.122E-03
DAV: 14 -0.999044404393E+03 -0.50038E-05 0.11339E-06 1472 0.868E-04
34 F= -.10083685E+04 E0= -.10083685E+04 d E =-.909290E-01
trial-energy change: -0.090929 1 .order -0.090885 -0.107216 -0.074554
step: 0.6160(harm= 0.6160) dis= 0.04818 next Energy= -1008.453525 (dE=-0.176E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998963339838E+03 0.81060E-01 -0.81643E+01 1792 0.146E+01 0.229E+00
DAV: 2 -0.999115615202E+03 -0.15228E+00 -0.17168E+00 2080 0.195E+00 0.120E+00
DAV: 3 -0.999105656121E+03 0.99591E-02 -0.30457E-02 2176 0.328E-01 0.718E-01
DAV: 4 -0.999102260150E+03 0.33960E-02 -0.20512E-02 2080 0.297E-01 0.205E-01
DAV: 5 -0.999102396713E+03 -0.13656E-03 -0.45433E-03 2112 0.135E-01 0.121E-01
DAV: 6 -0.999102494982E+03 -0.98269E-04 -0.96260E-04 2080 0.532E-02 0.719E-02
DAV: 7 -0.999102615938E+03 -0.12096E-03 -0.10144E-04 2080 0.307E-02 0.355E-02
DAV: 8 -0.999102783550E+03 -0.16761E-03 -0.69974E-05 2080 0.259E-02 0.134E-02
DAV: 9 -0.999102874491E+03 -0.90940E-04 -0.47535E-05 2144 0.141E-02 0.933E-03
DAV: 10 -0.999102950388E+03 -0.75897E-04 -0.24356E-06 1440 0.643E-03 0.614E-03
DAV: 11 -0.999103129092E+03 -0.17870E-03 -0.29840E-05 1888 0.170E-02 0.539E-03
DAV: 12 -0.999103170540E+03 -0.41448E-04 -0.14753E-05 1856 0.744E-03 0.287E-03
DAV: 13 -0.999103210769E+03 -0.40229E-04 -0.13836E-06 1408 0.442E-03 0.201E-03
DAV: 14 -0.999103240526E+03 -0.29757E-04 -0.85007E-07 1440 0.290E-03 0.157E-03
DAV: 15 -0.999103261294E+03 -0.20768E-04 0.37448E-07 1408 0.146E-03 0.109E-03
DAV: 16 -0.999103269704E+03 -0.84100E-05 0.11441E-06 1504 0.763E-04
35 F= -.10084514E+04 E0= -.10084514E+04 d E =-.173893E+00
curvature: -2.05 expect dE=-0.115E+01 dE for cont linesearch -0.890E-04
trial: gam= 1.00473 g(F)= 0.561E+00 g(S)= 0.000E+00 ort =-0.129E-01 (trialstep = 0.238E+00)
search vector abs. value= 0.437E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999150949294E+03 -0.47688E-01 -0.27966E+01 1792 0.857E+00 0.136E+00
DAV: 2 -0.999202547839E+03 -0.51599E-01 -0.57335E-01 2048 0.114E+00 0.659E-01
DAV: 3 -0.999199206344E+03 0.33415E-02 -0.10186E-02 2176 0.192E-01 0.377E-01
DAV: 4 -0.999198134688E+03 0.10717E-02 -0.61418E-03 2080 0.161E-01 0.119E-01
DAV: 5 -0.999198176417E+03 -0.41729E-04 -0.13273E-03 2112 0.769E-02 0.589E-02
DAV: 6 -0.999198224821E+03 -0.48404E-04 -0.26820E-04 2080 0.287E-02 0.346E-02
DAV: 7 -0.999198272304E+03 -0.47483E-04 -0.23498E-05 2112 0.166E-02 0.162E-02
DAV: 8 -0.999198337360E+03 -0.65056E-04 -0.19863E-05 1888 0.154E-02 0.663E-03
DAV: 9 -0.999198363706E+03 -0.26345E-04 -0.11895E-05 1600 0.711E-03 0.524E-03
DAV: 10 -0.999198389369E+03 -0.25663E-04 -0.34401E-07 1440 0.406E-03 0.342E-03
DAV: 11 -0.999198448117E+03 -0.58748E-04 -0.70643E-06 1504 0.102E-02 0.290E-03
DAV: 12 -0.999198467189E+03 -0.19072E-04 -0.62381E-06 1504 0.586E-03 0.164E-03
DAV: 13 -0.999198473797E+03 -0.66084E-05 -0.73906E-07 1472 0.252E-03
36 F= -.10085582E+04 E0= -.10085582E+04 d E =-.106757E+00
trial-energy change: -0.106757 1 .order -0.106793 -0.130125 -0.083462
step: 0.6626(harm= 0.6626) dis= 0.04979 next Energy= -1008.632876 (dE=-0.181E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999098391896E+03 0.10008E+00 -0.89266E+01 1792 0.153E+01 0.243E+00
DAV: 2 -0.999266466177E+03 -0.16807E+00 -0.18744E+00 2112 0.205E+00 0.121E+00
DAV: 3 -0.999255836516E+03 0.10630E-01 -0.33410E-02 2208 0.345E-01 0.711E-01
DAV: 4 -0.999252284735E+03 0.35518E-02 -0.21132E-02 2112 0.298E-01 0.226E-01
DAV: 5 -0.999252391115E+03 -0.10638E-03 -0.45990E-03 2080 0.143E-01 0.111E-01
DAV: 6 -0.999252536732E+03 -0.14562E-03 -0.98560E-04 2112 0.548E-02 0.638E-02
DAV: 7 -0.999252656166E+03 -0.11943E-03 -0.92099E-05 2080 0.311E-02 0.300E-02
DAV: 8 -0.999252818644E+03 -0.16248E-03 -0.71859E-05 2144 0.274E-02 0.127E-02
DAV: 9 -0.999252883128E+03 -0.64484E-04 -0.43411E-05 2112 0.127E-02 0.102E-02
DAV: 10 -0.999252932766E+03 -0.49639E-04 -0.13882E-06 1440 0.538E-03 0.688E-03
DAV: 11 -0.999253086802E+03 -0.15404E-03 -0.30831E-05 1888 0.192E-02 0.608E-03
DAV: 12 -0.999253126994E+03 -0.40192E-04 -0.16623E-05 1664 0.924E-03 0.351E-03
DAV: 13 -0.999253148205E+03 -0.21211E-04 -0.43149E-06 1440 0.479E-03 0.201E-03
DAV: 14 -0.999253165820E+03 -0.17615E-04 -0.44744E-07 1472 0.285E-03 0.132E-03
DAV: 15 -0.999253181922E+03 -0.16102E-04 -0.30757E-07 1408 0.193E-03 0.810E-04
DAV: 16 -0.999253183975E+03 -0.20528E-05 0.10692E-06 1504 0.884E-04
37 F= -.10086337E+04 E0= -.10086337E+04 d E =-.182220E+00
curvature: -2.64 expect dE=-0.199E+01 dE for cont linesearch -0.115E-04
trial: gam= 1.18899 g(F)= 0.752E+00 g(S)= 0.000E+00 ort = 0.436E-02 (trialstep = 0.203E+00)
search vector abs. value= 0.694E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999315721833E+03 -0.62540E-01 -0.32760E+01 1792 0.922E+00 0.130E+00
DAV: 2 -0.999375886060E+03 -0.60164E-01 -0.67208E-01 2112 0.123E+00 0.722E-01
DAV: 3 -0.999372216984E+03 0.36691E-02 -0.12349E-02 2176 0.209E-01 0.419E-01
DAV: 4 -0.999370987003E+03 0.12300E-02 -0.77283E-03 2112 0.169E-01 0.136E-01
DAV: 5 -0.999371017821E+03 -0.30818E-04 -0.14900E-03 2144 0.809E-02 0.630E-02
DAV: 6 -0.999371084499E+03 -0.66678E-04 -0.33596E-04 2048 0.312E-02 0.367E-02
DAV: 7 -0.999371147277E+03 -0.62777E-04 -0.33921E-05 2112 0.142E-02 0.174E-02
DAV: 8 -0.999371229948E+03 -0.82671E-04 -0.19680E-05 2016 0.102E-02 0.636E-03
DAV: 9 -0.999371281149E+03 -0.51201E-04 -0.43979E-06 1536 0.535E-03 0.424E-03
DAV: 10 -0.999371353707E+03 -0.72558E-04 -0.25742E-06 1440 0.457E-03 0.244E-03
DAV: 11 -0.999371423682E+03 -0.69975E-04 -0.46698E-06 1504 0.542E-03 0.188E-03
DAV: 12 -0.999371471831E+03 -0.48149E-04 -0.38823E-06 1440 0.465E-03 0.133E-03
DAV: 13 -0.999371485969E+03 -0.14139E-04 0.49048E-08 1536 0.181E-03 0.143E-03
DAV: 14 -0.999371492412E+03 -0.64424E-05 0.10054E-06 1440 0.821E-04
38 F= -.10087627E+04 E0= -.10087627E+04 d E =-.129042E+00
trial-energy change: -0.129042 1 .order -0.129110 -0.153833 -0.104388
step: 0.6320(harm= 0.6320) dis= 0.06332 next Energy= -1008.872966 (dE=-0.239E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999205595899E+03 0.16589E+00 -0.14574E+02 1792 0.194E+01 0.277E+00
DAV: 2 -0.999481177429E+03 -0.27558E+00 -0.30724E+00 2112 0.262E+00 0.155E+00
DAV: 3 -0.999464370625E+03 0.16807E-01 -0.58059E-02 2208 0.451E-01 0.908E-01
DAV: 4 -0.999458910747E+03 0.54599E-02 -0.36232E-02 2048 0.364E-01 0.302E-01
DAV: 5 -0.999459039934E+03 -0.12919E-03 -0.69685E-03 2144 0.176E-01 0.135E-01
DAV: 6 -0.999459342657E+03 -0.30272E-03 -0.15471E-03 2080 0.667E-02 0.800E-02
DAV: 7 -0.999459570749E+03 -0.22809E-03 -0.17490E-04 2112 0.317E-02 0.365E-02
DAV: 8 -0.999459845314E+03 -0.27457E-03 -0.97669E-05 2112 0.214E-02 0.140E-02
DAV: 9 -0.999460001448E+03 -0.15613E-03 -0.27800E-05 2048 0.113E-02 0.918E-03
DAV: 10 -0.999460196444E+03 -0.19500E-03 -0.95338E-06 1728 0.779E-03 0.528E-03
DAV: 11 -0.999460436301E+03 -0.23986E-03 -0.27852E-05 1952 0.121E-02 0.462E-03
DAV: 12 -0.999460561824E+03 -0.12552E-03 -0.19557E-05 1824 0.967E-03 0.304E-03
DAV: 13 -0.999460609409E+03 -0.47585E-04 -0.17664E-06 1536 0.331E-03 0.303E-03
DAV: 14 -0.999460641087E+03 -0.31678E-04 -0.15655E-07 1472 0.160E-03 0.168E-03
DAV: 15 -0.999460673738E+03 -0.32651E-04 -0.41065E-07 1440 0.170E-03 0.968E-04
DAV: 16 -0.999460683666E+03 -0.99281E-05 0.95702E-07 1472 0.960E-04
39 F= -.10088747E+04 E0= -.10088747E+04 d E =-.241072E+00
curvature: -2.89 expect dE=-0.222E+01 dE for cont linesearch -0.410E-04
trial: gam= 1.09492 g(F)= 0.766E+00 g(S)= 0.000E+00 ort = 0.992E-02 (trialstep = 0.220E+00)
search vector abs. value= 0.910E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999496378253E+03 -0.35705E-01 -0.49616E+01 1792 0.114E+01 0.161E+00
DAV: 2 -0.999589430244E+03 -0.93052E-01 -0.10320E+00 2080 0.152E+00 0.857E-01
DAV: 3 -0.999584231149E+03 0.51991E-02 -0.16791E-02 2176 0.249E-01 0.506E-01
DAV: 4 -0.999582646412E+03 0.15847E-02 -0.11860E-02 2112 0.214E-01 0.168E-01
DAV: 5 -0.999582696907E+03 -0.50496E-04 -0.23062E-03 2144 0.101E-01 0.789E-02
DAV: 6 -0.999582782581E+03 -0.85674E-04 -0.47367E-04 2048 0.358E-02 0.427E-02
DAV: 7 -0.999582826965E+03 -0.44384E-04 -0.42179E-05 2080 0.167E-02 0.221E-02
DAV: 8 -0.999582894498E+03 -0.67533E-04 -0.26711E-05 1984 0.121E-02 0.754E-03
DAV: 9 -0.999582941327E+03 -0.46829E-04 -0.60630E-06 1536 0.687E-03 0.414E-03
DAV: 10 -0.999582990449E+03 -0.49122E-04 -0.21325E-06 1504 0.503E-03 0.227E-03
DAV: 11 -0.999583029375E+03 -0.38926E-04 -0.21573E-06 1472 0.452E-03 0.152E-03
DAV: 12 -0.999583059481E+03 -0.30106E-04 -0.16844E-06 1472 0.384E-03 0.970E-04
DAV: 13 -0.999583075078E+03 -0.15597E-04 -0.37448E-07 1440 0.224E-03 0.779E-04
DAV: 14 -0.999583079939E+03 -0.48607E-05 0.84789E-07 1504 0.104E-03
40 F= -.10090107E+04 E0= -.10090107E+04 d E =-.135935E+00
trial-energy change: -0.135935 1 .order -0.135723 -0.170923 -0.100524
step: 0.5345(harm= 0.5345) dis= 0.05895 next Energy= -1009.082229 (dE=-0.207E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999454673450E+03 0.12840E+00 -0.10102E+02 1792 0.162E+01 0.232E+00
DAV: 2 -0.999646157933E+03 -0.19148E+00 -0.21254E+00 2112 0.218E+00 0.122E+00
DAV: 3 -0.999635242622E+03 0.10915E-01 -0.35230E-02 2176 0.362E-01 0.711E-01
DAV: 4 -0.999632047586E+03 0.31950E-02 -0.24512E-02 2112 0.305E-01 0.238E-01
DAV: 5 -0.999632129387E+03 -0.81800E-04 -0.46760E-03 2144 0.145E-01 0.110E-01
DAV: 6 -0.999632305166E+03 -0.17578E-03 -0.96210E-04 2112 0.510E-02 0.612E-02
DAV: 7 -0.999632381931E+03 -0.76765E-04 -0.84886E-05 2112 0.234E-02 0.325E-02
DAV: 8 -0.999632506502E+03 -0.12457E-03 -0.56790E-05 2144 0.176E-02 0.112E-02
DAV: 9 -0.999632590783E+03 -0.84281E-04 -0.14781E-05 1632 0.101E-02 0.598E-03
DAV: 10 -0.999632672143E+03 -0.81360E-04 -0.47001E-06 1536 0.683E-03 0.339E-03
DAV: 11 -0.999632743014E+03 -0.70871E-04 -0.53953E-06 1504 0.674E-03 0.226E-03
DAV: 12 -0.999632793660E+03 -0.50646E-04 -0.52586E-06 1472 0.567E-03 0.151E-03
DAV: 13 -0.999632822236E+03 -0.28576E-04 -0.17487E-06 1472 0.330E-03 0.115E-03
DAV: 14 -0.999632832282E+03 -0.10046E-04 0.33490E-07 1472 0.145E-03 0.789E-04
DAV: 15 -0.999632838295E+03 -0.60126E-05 0.90372E-07 1408 0.877E-04
41 F= -.10090800E+04 E0= -.10090800E+04 d E =-.205264E+00
curvature: -3.13 expect dE=-0.200E+01 dE for cont linesearch -0.139E-03
trial: gam= 0.85636 g(F)= 0.639E+00 g(S)= 0.000E+00 ort =-0.201E-01 (trialstep = 0.283E+00)
search vector abs. value= 0.728E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999636623628E+03 -0.37913E-02 -0.68343E+01 1792 0.134E+01 0.208E+00
DAV: 2 -0.999764106938E+03 -0.12748E+00 -0.14009E+00 2080 0.178E+00 0.106E+00
DAV: 3 -0.999755816670E+03 0.82903E-02 -0.21797E-02 2176 0.287E-01 0.645E-01
DAV: 4 -0.999752916374E+03 0.29003E-02 -0.18173E-02 2080 0.277E-01 0.186E-01
DAV: 5 -0.999753039970E+03 -0.12360E-03 -0.40092E-03 2176 0.129E-01 0.980E-02
DAV: 6 -0.999753128615E+03 -0.88645E-04 -0.75810E-04 2112 0.464E-02 0.530E-02
DAV: 7 -0.999753199541E+03 -0.70926E-04 -0.64330E-05 2144 0.231E-02 0.262E-02
DAV: 8 -0.999753302421E+03 -0.10288E-03 -0.40896E-05 2112 0.188E-02 0.940E-03
DAV: 9 -0.999753359521E+03 -0.57100E-04 -0.21117E-05 1856 0.112E-02 0.608E-03
DAV: 10 -0.999753410942E+03 -0.51421E-04 -0.16160E-06 1440 0.700E-03 0.373E-03
DAV: 11 -0.999753464970E+03 -0.54028E-04 -0.49043E-06 1408 0.861E-03 0.218E-03
DAV: 12 -0.999753500346E+03 -0.35377E-04 -0.74282E-06 1440 0.802E-03 0.167E-03
DAV: 13 -0.999753510673E+03 -0.10327E-04 -0.25269E-06 1504 0.360E-03 0.270E-03
DAV: 14 -0.999753512971E+03 -0.22977E-05 0.93626E-07 1536 0.116E-03
42 F= -.10092146E+04 E0= -.10092146E+04 d E =-.134621E+00
trial-energy change: -0.134621 1 .order -0.134765 -0.175986 -0.093543
step: 0.6041(harm= 0.6041) dis= 0.05745 next Energy= -1009.267832 (dE=-0.188E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999640302187E+03 0.11321E+00 -0.87804E+01 1792 0.152E+01 0.234E+00
DAV: 2 -0.999804536178E+03 -0.16423E+00 -0.18094E+00 2080 0.202E+00 0.119E+00
DAV: 3 -0.999793825685E+03 0.10710E-01 -0.28280E-02 2176 0.327E-01 0.722E-01
DAV: 4 -0.999790096282E+03 0.37294E-02 -0.23749E-02 2080 0.315E-01 0.210E-01
DAV: 5 -0.999790226757E+03 -0.13047E-03 -0.51308E-03 2144 0.147E-01 0.111E-01
DAV: 6 -0.999790341102E+03 -0.11435E-03 -0.10190E-03 2112 0.539E-02 0.599E-02
DAV: 7 -0.999790426010E+03 -0.84909E-04 -0.84785E-05 2176 0.265E-02 0.299E-02
DAV: 8 -0.999790553409E+03 -0.12740E-03 -0.53772E-05 2112 0.214E-02 0.110E-02
DAV: 9 -0.999790623972E+03 -0.70563E-04 -0.28077E-05 1984 0.128E-02 0.696E-03
DAV: 10 -0.999790686508E+03 -0.62535E-04 -0.22306E-06 1440 0.763E-03 0.435E-03
DAV: 11 -0.999790754610E+03 -0.68102E-04 -0.70657E-06 1568 0.978E-03 0.257E-03
DAV: 12 -0.999790798186E+03 -0.43577E-04 -0.83742E-06 1504 0.902E-03 0.198E-03
DAV: 13 -0.999790812870E+03 -0.14684E-04 -0.43348E-06 1504 0.438E-03 0.295E-03
DAV: 14 -0.999790816006E+03 -0.31357E-05 0.62299E-07 1536 0.141E-03
43 F= -.10092683E+04 E0= -.10092683E+04 d E =-.188271E+00
curvature: -3.54 expect dE=-0.239E+01 dE for cont linesearch -0.779E-05
trial: gam= 0.91376 g(F)= 0.674E+00 g(S)= 0.000E+00 ort = 0.400E-02 (trialstep = 0.347E+00)
search vector abs. value= 0.676E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999762506782E+03 0.28306E-01 -0.96591E+01 1792 0.159E+01 0.239E+00
DAV: 2 -0.999940615138E+03 -0.17811E+00 -0.19920E+00 2112 0.214E+00 0.123E+00
DAV: 3 -0.999927324351E+03 0.13291E-01 -0.34817E-02 2176 0.359E-01 0.721E-01
DAV: 4 -0.999923059369E+03 0.42650E-02 -0.23735E-02 2112 0.304E-01 0.224E-01
DAV: 5 -0.999923284172E+03 -0.22480E-03 -0.46879E-03 2112 0.142E-01 0.104E-01
DAV: 6 -0.999923480900E+03 -0.19673E-03 -0.81994E-04 2080 0.483E-02 0.619E-02
DAV: 7 -0.999923690850E+03 -0.20995E-03 -0.10168E-04 2112 0.256E-02 0.254E-02
DAV: 8 -0.999923918602E+03 -0.22775E-03 -0.61974E-05 2112 0.182E-02 0.119E-02
DAV: 9 -0.999924044019E+03 -0.12542E-03 -0.22173E-05 1920 0.103E-02 0.739E-03
DAV: 10 -0.999924204017E+03 -0.16000E-03 -0.79974E-06 1568 0.731E-03 0.440E-03
DAV: 11 -0.999924372733E+03 -0.16872E-03 -0.19557E-05 1792 0.990E-03 0.339E-03
DAV: 12 -0.999924444706E+03 -0.71972E-04 -0.97050E-06 1600 0.648E-03 0.294E-03
DAV: 13 -0.999924486531E+03 -0.41825E-04 -0.13321E-06 1440 0.302E-03 0.268E-03
DAV: 14 -0.999924514678E+03 -0.28147E-04 -0.28168E-07 1504 0.167E-03 0.174E-03
DAV: 15 -0.999924532568E+03 -0.17889E-04 0.15596E-07 1440 0.141E-03 0.908E-04
DAV: 16 -0.999924538138E+03 -0.55710E-05 0.11058E-06 1440 0.731E-04
44 F= -.10094210E+04 E0= -.10094210E+04 d E =-.152778E+00
trial-energy change: -0.152778 1 .order -0.153268 -0.235432 -0.071104
step: 0.5015(harm= 0.4975) dis= 0.04682 next Energy= -1009.436796 (dE=-0.169E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999900163389E+03 0.24369E-01 -0.19035E+01 1792 0.709E+00 0.106E+00
DAV: 2 -0.999934601986E+03 -0.34439E-01 -0.38521E-01 2112 0.945E-01 0.538E-01
DAV: 3 -0.999931969404E+03 0.26326E-02 -0.65535E-03 2176 0.157E-01 0.305E-01
DAV: 4 -0.999931141693E+03 0.82771E-03 -0.45462E-03 2176 0.132E-01 0.930E-02
DAV: 5 -0.999931179806E+03 -0.38113E-04 -0.87108E-04 2112 0.612E-02 0.448E-02
DAV: 6 -0.999931222426E+03 -0.42620E-04 -0.15472E-04 2112 0.211E-02 0.265E-02
DAV: 7 -0.999931276299E+03 -0.53873E-04 -0.14943E-05 1824 0.109E-02 0.114E-02
DAV: 8 -0.999931341936E+03 -0.65638E-04 -0.11718E-05 1568 0.851E-03 0.484E-03
DAV: 9 -0.999931384919E+03 -0.42983E-04 -0.41285E-06 1536 0.503E-03 0.307E-03
DAV: 10 -0.999931438415E+03 -0.53496E-04 -0.18920E-06 1504 0.405E-03 0.193E-03
DAV: 11 -0.999931485299E+03 -0.46884E-04 -0.29330E-06 1504 0.416E-03 0.138E-03
DAV: 12 -0.999931510517E+03 -0.25218E-04 -0.10745E-06 1504 0.278E-03 0.109E-03
DAV: 13 -0.999931519099E+03 -0.85829E-05 0.73814E-07 1504 0.117E-03
45 F= -.10094367E+04 E0= -.10094367E+04 d E =-.168478E+00
curvature: -2.48 expect dE=-0.121E+01 dE for cont linesearch -0.113E-06
trial: gam= 0.78668 g(F)= 0.490E+00 g(S)= 0.000E+00 ort =-0.555E-03 (trialstep = 0.378E+00)
search vector abs. value= 0.467E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.999902654782E+03 0.28856E-01 -0.75807E+01 1792 0.141E+01 0.220E+00
DAV: 2 -0.100004585992E+04 -0.14321E+00 -0.15731E+00 2112 0.189E+00 0.121E+00
DAV: 3 -0.100003680135E+04 0.90586E-02 -0.24800E-02 2240 0.305E-01 0.761E-01
DAV: 4 -0.100003331870E+04 0.34827E-02 -0.20043E-02 2144 0.282E-01 0.210E-01
DAV: 5 -0.100003339962E+04 -0.80918E-04 -0.42382E-03 2144 0.137E-01 0.103E-01
DAV: 6 -0.100003352136E+04 -0.12174E-03 -0.81514E-04 2112 0.486E-02 0.605E-02
DAV: 7 -0.100003359759E+04 -0.76234E-04 -0.84024E-05 2112 0.257E-02 0.315E-02
DAV: 8 -0.100003371782E+04 -0.12023E-03 -0.55065E-05 2112 0.202E-02 0.132E-02
DAV: 9 -0.100003377121E+04 -0.53397E-04 -0.29559E-05 2144 0.116E-02 0.639E-03
DAV: 10 -0.100003381344E+04 -0.42222E-04 -0.15043E-06 1536 0.462E-03 0.457E-03
DAV: 11 -0.100003390330E+04 -0.89865E-04 -0.92549E-06 1600 0.104E-02 0.285E-03
DAV: 12 -0.100003394143E+04 -0.38124E-04 -0.63597E-06 1504 0.686E-03 0.190E-03
DAV: 13 -0.100003396528E+04 -0.23851E-04 -0.33524E-06 1472 0.453E-03 0.159E-03
DAV: 14 -0.100003397358E+04 -0.83027E-05 0.34407E-07 1536 0.166E-03
46 F= -.10095598E+04 E0= -.10095598E+04 d E =-.123041E+00
trial-energy change: -0.123041 1 .order -0.122489 -0.185131 -0.059847
step: 0.5520(harm= 0.5587) dis= 0.04245 next Energy= -1009.573605 (dE=-0.137E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100001096688E+04 0.22998E-01 -0.16027E+01 1792 0.651E+00 0.101E+00
DAV: 2 -0.100004056691E+04 -0.29600E-01 -0.32564E-01 2080 0.868E-01 0.556E-01
DAV: 3 -0.100003867521E+04 0.18917E-02 -0.50501E-03 2176 0.138E-01 0.347E-01
DAV: 4 -0.100003794980E+04 0.72541E-03 -0.42033E-03 2080 0.130E-01 0.919E-02
DAV: 5 -0.100003796912E+04 -0.19322E-04 -0.89461E-04 2176 0.622E-02 0.477E-02
DAV: 6 -0.100003799551E+04 -0.26389E-04 -0.17018E-04 2112 0.221E-02 0.277E-02
DAV: 7 -0.100003801710E+04 -0.21592E-04 -0.15218E-05 1760 0.119E-02 0.147E-02
DAV: 8 -0.100003805230E+04 -0.35203E-04 -0.11997E-05 1696 0.977E-03 0.616E-03
DAV: 9 -0.100003806840E+04 -0.16100E-04 -0.50735E-06 1536 0.550E-03 0.292E-03
DAV: 10 -0.100003808363E+04 -0.15224E-04 -0.20410E-07 1472 0.286E-03 0.208E-03
DAV: 11 -0.100003810896E+04 -0.25330E-04 -0.63053E-07 1472 0.425E-03 0.138E-03
DAV: 12 -0.100003812559E+04 -0.16634E-04 -0.98331E-07 1472 0.402E-03 0.936E-04
DAV: 13 -0.100003813311E+04 -0.75154E-05 0.45414E-08 1472 0.215E-03
47 F= -.10095736E+04 E0= -.10095736E+04 d E =-.136844E+00
curvature: -2.66 expect dE=-0.120E+01 dE for cont linesearch -0.435E-07
trial: gam= 0.90083 g(F)= 0.449E+00 g(S)= 0.000E+00 ort =-0.276E-03 (trialstep = 0.413E+00)
search vector abs. value= 0.424E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100000163577E+04 0.36490E-01 -0.84587E+01 1792 0.149E+01 0.218E+00
DAV: 2 -0.100015887925E+04 -0.15724E+00 -0.17392E+00 2112 0.200E+00 0.113E+00
DAV: 3 -0.100014760855E+04 0.11271E-01 -0.27688E-02 2208 0.329E-01 0.647E-01
DAV: 4 -0.100014419070E+04 0.34179E-02 -0.22955E-02 2144 0.289E-01 0.186E-01
DAV: 5 -0.100014430702E+04 -0.11633E-03 -0.43882E-03 2176 0.133E-01 0.100E-01
DAV: 6 -0.100014443415E+04 -0.12712E-03 -0.83429E-04 2144 0.481E-02 0.572E-02
DAV: 7 -0.100014451199E+04 -0.77839E-04 -0.69733E-05 2176 0.221E-02 0.315E-02
DAV: 8 -0.100014465105E+04 -0.13907E-03 -0.53892E-05 2112 0.172E-02 0.113E-02
DAV: 9 -0.100014471377E+04 -0.62720E-04 -0.14960E-05 1728 0.929E-03 0.587E-03
DAV: 10 -0.100014478300E+04 -0.69225E-04 -0.55470E-06 1536 0.613E-03 0.406E-03
DAV: 11 -0.100014486249E+04 -0.79492E-04 -0.56371E-06 1536 0.720E-03 0.280E-03
DAV: 12 -0.100014491717E+04 -0.54686E-04 -0.60454E-06 1472 0.634E-03 0.137E-03
DAV: 13 -0.100014494038E+04 -0.23207E-04 -0.18663E-06 1504 0.310E-03 0.162E-03
DAV: 14 -0.100014494969E+04 -0.93049E-05 0.63060E-07 1504 0.125E-03
48 F= -.10097008E+04 E0= -.10097008E+04 d E =-.127200E+00
trial-energy change: -0.127200 1 .order -0.126912 -0.185405 -0.068419
step: 0.6543(harm= 0.6543) dis= 0.05079 next Energy= -1009.720510 (dE=-0.147E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100010423423E+04 0.40706E-01 -0.28901E+01 1792 0.875E+00 0.128E+00
DAV: 2 -0.100015702193E+04 -0.52788E-01 -0.58612E-01 2112 0.117E+00 0.661E-01
DAV: 3 -0.100015321637E+04 0.38056E-02 -0.92088E-03 2176 0.191E-01 0.382E-01
DAV: 4 -0.100015204090E+04 0.11755E-02 -0.77970E-03 2080 0.168E-01 0.108E-01
DAV: 5 -0.100015208112E+04 -0.40217E-04 -0.14853E-03 2176 0.773E-02 0.592E-02
DAV: 6 -0.100015212768E+04 -0.46560E-04 -0.29622E-04 2080 0.287E-02 0.334E-02
DAV: 7 -0.100015216068E+04 -0.33003E-04 -0.23494E-05 1984 0.133E-02 0.182E-02
DAV: 8 -0.100015221997E+04 -0.59294E-04 -0.18205E-05 1792 0.104E-02 0.646E-03
DAV: 9 -0.100015224713E+04 -0.27159E-04 -0.43770E-06 1536 0.539E-03 0.354E-03
DAV: 10 -0.100015228072E+04 -0.33585E-04 -0.16026E-06 1472 0.398E-03 0.235E-03
DAV: 11 -0.100015231818E+04 -0.37465E-04 -0.16277E-06 1440 0.444E-03 0.189E-03
DAV: 12 -0.100015234386E+04 -0.25678E-04 -0.16242E-06 1440 0.387E-03 0.871E-04
DAV: 13 -0.100015235444E+04 -0.10578E-04 0.21394E-07 1536 0.183E-03 0.986E-04
DAV: 14 -0.100015235953E+04 -0.50903E-05 0.10341E-06 1472 0.800E-04
49 F= -.10097203E+04 E0= -.10097203E+04 d E =-.146741E+00
curvature: -3.09 expect dE=-0.142E+01 dE for cont linesearch -0.157E-04
trial: gam= 0.96914 g(F)= 0.461E+00 g(S)= 0.000E+00 ort =-0.465E-02 (trialstep = 0.441E+00)
search vector abs. value= 0.444E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100008278499E+04 0.69569E-01 -0.97697E+01 1792 0.161E+01 0.243E+00
DAV: 2 -0.100026602815E+04 -0.18324E+00 -0.20272E+00 2144 0.216E+00 0.122E+00
DAV: 3 -0.100025282432E+04 0.13204E-01 -0.35435E-02 2208 0.368E-01 0.673E-01
DAV: 4 -0.100024909297E+04 0.37314E-02 -0.21806E-02 2144 0.279E-01 0.202E-01
DAV: 5 -0.100024930504E+04 -0.21207E-03 -0.41428E-03 2144 0.129E-01 0.977E-02
DAV: 6 -0.100024942323E+04 -0.11820E-03 -0.62878E-04 2144 0.428E-02 0.542E-02
DAV: 7 -0.100024952432E+04 -0.10108E-03 -0.69691E-05 2144 0.206E-02 0.237E-02
DAV: 8 -0.100024965447E+04 -0.13016E-03 -0.48163E-05 2176 0.148E-02 0.853E-03
DAV: 9 -0.100024974636E+04 -0.91885E-04 -0.12593E-05 1600 0.828E-03 0.515E-03
DAV: 10 -0.100024984532E+04 -0.98964E-04 -0.49118E-06 1600 0.575E-03 0.357E-03
DAV: 11 -0.100024993572E+04 -0.90403E-04 -0.77621E-06 1568 0.601E-03 0.185E-03
DAV: 12 -0.100024998980E+04 -0.54075E-04 -0.37046E-06 1472 0.412E-03 0.150E-03
DAV: 13 -0.100025001393E+04 -0.24134E-04 -0.41628E-07 1472 0.183E-03 0.133E-03
DAV: 14 -0.100025003336E+04 -0.19432E-04 0.15743E-07 1440 0.130E-03 0.592E-04
DAV: 15 -0.100025004395E+04 -0.10586E-04 0.64142E-07 1504 0.917E-04 0.488E-04
DAV: 16 -0.100025004948E+04 -0.55304E-05 0.10914E-06 1504 0.656E-04
50 F= -.10098392E+04 E0= -.10098392E+04 d E =-.118899E+00
trial-energy change: -0.118899 1 .order -0.119501 -0.201111 -0.037891
step: 0.5462(harm= 0.5434) dis= 0.04474 next Energy= -1009.843745 (dE=-0.123E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100024019677E+04 0.98472E-02 -0.55642E+00 1792 0.385E+00 0.576E-01
DAV: 2 -0.100025037620E+04 -0.10179E-01 -0.11349E-01 2144 0.514E-01 0.290E-01
DAV: 3 -0.100024964598E+04 0.73023E-03 -0.19259E-03 2144 0.858E-02 0.163E-01
DAV: 4 -0.100024943403E+04 0.21195E-03 -0.13206E-03 2112 0.687E-02 0.486E-02
DAV: 5 -0.100024944229E+04 -0.82566E-05 -0.23986E-04 2176 0.309E-02 0.250E-02
DAV: 6 -0.100024944845E+04 -0.61585E-05 -0.42281E-05 2048 0.112E-02
51 F= -.10098437E+04 E0= -.10098437E+04 d E =-.123364E+00
curvature: -2.64 expect dE=-0.102E+01 dE for cont linesearch -0.232E-06
trial: gam= 0.83378 g(F)= 0.387E+00 g(S)= 0.000E+00 ort =-0.624E-03 (trialstep = 0.462E+00)
search vector abs. value= 0.347E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100021586369E+04 0.33579E-01 -0.72960E+01 1792 0.140E+01 0.240E+00
DAV: 2 -0.100035493244E+04 -0.13907E+00 -0.15289E+00 2112 0.189E+00 0.121E+00
DAV: 3 -0.100034524746E+04 0.96850E-02 -0.25903E-02 2240 0.320E-01 0.690E-01
DAV: 4 -0.100034277992E+04 0.24675E-02 -0.18997E-02 2112 0.265E-01 0.213E-01
DAV: 5 -0.100034291117E+04 -0.13125E-03 -0.34484E-03 2176 0.128E-01 0.969E-02
DAV: 6 -0.100034303959E+04 -0.12843E-03 -0.64287E-04 2112 0.430E-02 0.516E-02
DAV: 7 -0.100034312356E+04 -0.83969E-04 -0.65291E-05 2112 0.230E-02 0.230E-02
DAV: 8 -0.100034322570E+04 -0.10214E-03 -0.41724E-05 2048 0.170E-02 0.874E-03
DAV: 9 -0.100034328729E+04 -0.61584E-04 -0.15180E-05 1568 0.998E-03 0.552E-03
DAV: 10 -0.100034334645E+04 -0.59165E-04 -0.35221E-06 1504 0.671E-03 0.341E-03
DAV: 11 -0.100034340483E+04 -0.58376E-04 -0.53796E-06 1472 0.772E-03 0.190E-03
DAV: 12 -0.100034343225E+04 -0.27426E-04 -0.47784E-06 1472 0.498E-03 0.165E-03
DAV: 13 -0.100034345022E+04 -0.17971E-04 -0.25713E-07 1472 0.280E-03 0.112E-03
DAV: 14 -0.100034346062E+04 -0.10397E-04 0.23501E-07 1408 0.158E-03 0.676E-04
DAV: 15 -0.100034346609E+04 -0.54647E-05 0.94235E-07 1504 0.849E-04
52 F= -.10099567E+04 E0= -.10099567E+04 d E =-.113048E+00
trial-energy change: -0.113048 1 .order -0.112384 -0.178783 -0.045985
step: 0.6159(harm= 0.6220) dis= 0.04334 next Energy= -1009.964424 (dE=-0.121E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100033100785E+04 0.12453E-01 -0.80849E+00 1856 0.467E+00 0.797E-01
DAV: 2 -0.100034624095E+04 -0.15233E-01 -0.16803E-01 2144 0.630E-01 0.407E-01
DAV: 3 -0.100034518262E+04 0.10583E-02 -0.27730E-03 2144 0.105E-01 0.236E-01
DAV: 4 -0.100034490219E+04 0.28044E-03 -0.22336E-03 2144 0.914E-02 0.726E-02
DAV: 5 -0.100034491024E+04 -0.80571E-05 -0.40537E-04 2208 0.436E-02 0.342E-02
DAV: 6 -0.100034492391E+04 -0.13666E-04 -0.80302E-05 2080 0.152E-02 0.174E-02
DAV: 7 -0.100034493461E+04 -0.10701E-04 -0.54382E-06 1472 0.798E-03 0.787E-03
DAV: 8 -0.100034494939E+04 -0.14781E-04 -0.48404E-06 1472 0.618E-03 0.313E-03
DAV: 9 -0.100034495942E+04 -0.10032E-04 -0.10736E-06 1472 0.375E-03 0.177E-03
DAV: 10 -0.100034496799E+04 -0.85691E-05 0.64871E-07 1472 0.218E-03
53 F= -.10099645E+04 E0= -.10099645E+04 d E =-.120775E+00
curvature: -2.78 expect dE=-0.111E+01 dE for cont linesearch -0.758E-06
trial: gam= 1.05959 g(F)= 0.398E+00 g(S)= 0.000E+00 ort = 0.972E-03 (trialstep = 0.398E+00)
search vector abs. value= 0.430E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100032716613E+04 0.17793E-01 -0.61701E+01 1792 0.129E+01 0.200E+00
DAV: 2 -0.100043933568E+04 -0.11217E+00 -0.12458E+00 2144 0.170E+00 0.105E+00
DAV: 3 -0.100043077495E+04 0.85607E-02 -0.21494E-02 2208 0.282E-01 0.597E-01
DAV: 4 -0.100042829030E+04 0.24846E-02 -0.17170E-02 2144 0.253E-01 0.165E-01
DAV: 5 -0.100042833743E+04 -0.47121E-04 -0.36323E-03 2112 0.127E-01 0.900E-02
DAV: 6 -0.100042842256E+04 -0.85136E-04 -0.70173E-04 2144 0.465E-02 0.532E-02
DAV: 7 -0.100042851039E+04 -0.87828E-04 -0.54466E-05 2144 0.242E-02 0.270E-02
DAV: 8 -0.100042864803E+04 -0.13765E-03 -0.54532E-05 2144 0.221E-02 0.101E-02
DAV: 9 -0.100042875689E+04 -0.10885E-03 -0.31358E-05 1984 0.136E-02 0.695E-03
DAV: 10 -0.100042884366E+04 -0.86772E-04 -0.39239E-06 1568 0.777E-03 0.436E-03
DAV: 11 -0.100042896202E+04 -0.11836E-03 -0.12836E-05 1696 0.107E-02 0.272E-03
DAV: 12 -0.100042899801E+04 -0.35989E-04 -0.60508E-06 1536 0.497E-03 0.202E-03
DAV: 13 -0.100042903326E+04 -0.35248E-04 -0.99055E-07 1504 0.284E-03 0.128E-03
DAV: 14 -0.100042905839E+04 -0.25130E-04 -0.24581E-07 1536 0.175E-03 0.888E-04
DAV: 15 -0.100042907165E+04 -0.13261E-04 0.68860E-07 1504 0.114E-03 0.531E-04
DAV: 16 -0.100042908030E+04 -0.86552E-05 0.88267E-07 1440 0.860E-04
54 F= -.10100664E+04 E0= -.10100664E+04 d E =-.101932E+00
trial-energy change: -0.101932 1 .order -0.101650 -0.158922 -0.044378
step: 0.5492(harm= 0.5522) dis= 0.03950 next Energy= -1010.074843 (dE=-0.110E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100041639996E+04 0.12672E-01 -0.88905E+00 1792 0.488E+00 0.759E-01
DAV: 2 -0.100043235974E+04 -0.15960E-01 -0.17784E-01 2080 0.644E-01 0.399E-01
DAV: 3 -0.100043112627E+04 0.12335E-02 -0.30429E-03 2144 0.106E-01 0.227E-01
DAV: 4 -0.100043074966E+04 0.37661E-03 -0.25008E-03 2144 0.962E-02 0.626E-02
DAV: 5 -0.100043074854E+04 0.11192E-05 -0.52075E-04 2144 0.486E-02 0.348E-02
DAV: 6 -0.100043076225E+04 -0.13708E-04 -0.10942E-04 2048 0.186E-02 0.204E-02
DAV: 7 -0.100043077926E+04 -0.17008E-04 -0.55155E-06 1504 0.938E-03 0.106E-02
DAV: 8 -0.100043080909E+04 -0.29831E-04 -0.88571E-06 1472 0.905E-03 0.411E-03
DAV: 9 -0.100043083635E+04 -0.27262E-04 -0.47356E-06 1504 0.597E-03 0.246E-03
DAV: 10 -0.100043085469E+04 -0.18340E-04 -0.50348E-07 1504 0.327E-03 0.197E-03
DAV: 11 -0.100043087778E+04 -0.23087E-04 -0.36764E-07 1504 0.331E-03 0.848E-04
DAV: 12 -0.100043089200E+04 -0.14227E-04 -0.25138E-08 1536 0.235E-03 0.713E-04
DAV: 13 -0.100043090037E+04 -0.83683E-05 0.82952E-07 1504 0.117E-03
55 F= -.10100748E+04 E0= -.10100748E+04 d E =-.110350E+00
curvature: -2.97 expect dE=-0.899E+00 dE for cont linesearch -0.854E-07
trial: gam= 0.71391 g(F)= 0.303E+00 g(S)= 0.000E+00 ort =-0.351E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.249E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100042362249E+04 0.72695E-02 -0.43851E+01 1792 0.109E+01 0.196E+00
DAV: 2 -0.100050361526E+04 -0.79993E-01 -0.89498E-01 2112 0.146E+00 0.907E-01
DAV: 3 -0.100049764037E+04 0.59749E-02 -0.18217E-02 2208 0.262E-01 0.471E-01
DAV: 4 -0.100049626599E+04 0.13744E-02 -0.94580E-03 2080 0.186E-01 0.129E-01
DAV: 5 -0.100049635870E+04 -0.92709E-04 -0.17513E-03 2176 0.865E-02 0.694E-02
DAV: 6 -0.100049639804E+04 -0.39343E-04 -0.32920E-04 2112 0.339E-02 0.395E-02
DAV: 7 -0.100049642829E+04 -0.30249E-04 -0.32985E-05 2080 0.179E-02 0.193E-02
DAV: 8 -0.100049648345E+04 -0.55164E-04 -0.25530E-05 2048 0.163E-02 0.729E-03
DAV: 9 -0.100049652051E+04 -0.37061E-04 -0.12381E-05 1536 0.944E-03 0.483E-03
DAV: 10 -0.100049655733E+04 -0.36819E-04 -0.25275E-06 1440 0.666E-03 0.319E-03
DAV: 11 -0.100049660838E+04 -0.51048E-04 -0.51367E-06 1536 0.943E-03 0.210E-03
DAV: 12 -0.100049663356E+04 -0.25182E-04 -0.58297E-06 1472 0.571E-03 0.147E-03
DAV: 13 -0.100049664382E+04 -0.10258E-04 -0.35842E-07 1504 0.241E-03 0.159E-03
DAV: 14 -0.100049664889E+04 -0.50650E-05 0.93285E-07 1472 0.949E-04
56 F= -.10101537E+04 E0= -.10101537E+04 d E =-.788994E-01
trial-energy change: -0.078899 1 .order -0.078973 -0.129512 -0.028434
step: 0.5487(harm= 0.5487) dis= 0.02589 next Energy= -1010.157793 (dE=-0.830E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100049126465E+04 0.53792E-02 -0.34697E+00 1920 0.305E+00 0.553E-01
DAV: 2 -0.100049755281E+04 -0.62882E-02 -0.70651E-02 2080 0.411E-01 0.255E-01
DAV: 3 -0.100049708336E+04 0.46945E-03 -0.14282E-03 2144 0.731E-02 0.131E-01
DAV: 4 -0.100049697744E+04 0.10593E-03 -0.75607E-04 2112 0.520E-02 0.361E-02
DAV: 5 -0.100049698380E+04 -0.63664E-05 -0.13297E-04 2144 0.240E-02 0.199E-02
DAV: 6 -0.100049698818E+04 -0.43805E-05 -0.26699E-05 1984 0.996E-03
57 F= -.10101577E+04 E0= -.10101577E+04 d E =-.828881E-01
curvature: -2.26 expect dE=-0.659E+00 dE for cont linesearch -0.437E-07
trial: gam= 0.94324 g(F)= 0.292E+00 g(S)= 0.000E+00 ort = 0.219E-03 (trialstep = 0.449E+00)
search vector abs. value= 0.251E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100048890924E+04 0.80746E-02 -0.47942E+01 1792 0.113E+01 0.172E+00
DAV: 2 -0.100057544006E+04 -0.86531E-01 -0.95837E-01 2144 0.150E+00 0.100E+00
DAV: 3 -0.100056976007E+04 0.56800E-02 -0.17969E-02 2240 0.253E-01 0.573E-01
DAV: 4 -0.100056837016E+04 0.13899E-02 -0.12333E-02 2112 0.209E-01 0.135E-01
DAV: 5 -0.100056852642E+04 -0.15627E-03 -0.23758E-03 2144 0.909E-02 0.816E-02
DAV: 6 -0.100056858771E+04 -0.61283E-04 -0.43445E-04 2144 0.347E-02 0.449E-02
DAV: 7 -0.100056862154E+04 -0.33839E-04 -0.48713E-05 2112 0.169E-02 0.220E-02
DAV: 8 -0.100056868993E+04 -0.68384E-04 -0.40135E-05 2112 0.126E-02 0.818E-03
DAV: 9 -0.100056871887E+04 -0.28942E-04 -0.48579E-06 1504 0.586E-03 0.447E-03
DAV: 10 -0.100056876593E+04 -0.47055E-04 -0.44414E-06 1504 0.518E-03 0.314E-03
DAV: 11 -0.100056880558E+04 -0.39659E-04 -0.29238E-06 1472 0.492E-03 0.278E-03
DAV: 12 -0.100056883018E+04 -0.24593E-04 -0.17847E-06 1440 0.386E-03 0.123E-03
DAV: 13 -0.100056884535E+04 -0.15176E-04 -0.21042E-07 1408 0.217E-03 0.121E-03
DAV: 14 -0.100056885295E+04 -0.75977E-05 0.77539E-07 1536 0.109E-03
58 F= -.10102419E+04 E0= -.10102419E+04 d E =-.841988E-01
trial-energy change: -0.084199 1 .order -0.084088 -0.131068 -0.037108
step: 0.6267(harm= 0.6267) dis= 0.03164 next Energy= -1010.249124 (dE=-0.914E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100055894767E+04 0.98977E-02 -0.74806E+00 1792 0.445E+00 0.685E-01
DAV: 2 -0.100057234781E+04 -0.13400E-01 -0.14894E-01 2144 0.593E-01 0.393E-01
DAV: 3 -0.100057144757E+04 0.90024E-03 -0.27289E-03 2176 0.994E-02 0.221E-01
DAV: 4 -0.100057123712E+04 0.21045E-03 -0.19329E-03 2048 0.827E-02 0.521E-02
DAV: 5 -0.100057125707E+04 -0.19950E-04 -0.35819E-04 2176 0.353E-02 0.323E-02
DAV: 6 -0.100057126498E+04 -0.79063E-05 -0.68091E-05 2112 0.139E-02
59 F= -.10102492E+04 E0= -.10102492E+04 d E =-.914481E-01
curvature: -2.69 expect dE=-0.700E+00 dE for cont linesearch -0.110E-05
trial: gam= 0.89535 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.485E+00)
search vector abs. value= 0.227E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100056538403E+04 0.58730E-02 -0.43867E+01 1792 0.108E+01 0.173E+00
DAV: 2 -0.100064366748E+04 -0.78283E-01 -0.85469E-01 2144 0.143E+00 0.840E-01
DAV: 3 -0.100063794128E+04 0.57262E-02 -0.15538E-02 2208 0.243E-01 0.459E-01
DAV: 4 -0.100063680499E+04 0.11363E-02 -0.11083E-02 2112 0.195E-01 0.122E-01
DAV: 5 -0.100063694582E+04 -0.14083E-03 -0.20326E-03 2144 0.905E-02 0.680E-02
DAV: 6 -0.100063705441E+04 -0.10858E-03 -0.33356E-04 2112 0.304E-02 0.389E-02
DAV: 7 -0.100063714985E+04 -0.95447E-04 -0.38056E-05 2144 0.171E-02 0.193E-02
DAV: 8 -0.100063727501E+04 -0.12516E-03 -0.33240E-05 2080 0.144E-02 0.861E-03
DAV: 9 -0.100063734653E+04 -0.71517E-04 -0.12385E-05 1696 0.867E-03 0.489E-03
DAV: 10 -0.100063741877E+04 -0.72239E-04 -0.45689E-06 1536 0.561E-03 0.362E-03
DAV: 11 -0.100063750526E+04 -0.86490E-04 -0.76342E-06 1728 0.676E-03 0.243E-03
DAV: 12 -0.100063755207E+04 -0.46814E-04 -0.40934E-06 1504 0.476E-03 0.147E-03
DAV: 13 -0.100063756817E+04 -0.16096E-04 -0.21823E-07 1536 0.194E-03 0.180E-03
DAV: 14 -0.100063757675E+04 -0.85811E-05 0.92282E-07 1504 0.889E-04
60 F= -.10103280E+04 E0= -.10103280E+04 d E =-.788910E-01
trial-energy change: -0.078891 1 .order -0.079155 -0.125443 -0.032867
step: 0.6610(harm= 0.6569) dis= 0.03144 next Energy= -1010.334008 (dE=-0.849E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100062958489E+04 0.79833E-02 -0.57933E+00 1856 0.393E+00 0.628E-01
DAV: 2 -0.100063981431E+04 -0.10229E-01 -0.11205E-01 2112 0.519E-01 0.305E-01
DAV: 3 -0.100063905207E+04 0.76224E-03 -0.20266E-03 2176 0.882E-02 0.166E-01
DAV: 4 -0.100063889076E+04 0.16131E-03 -0.14758E-03 2112 0.710E-02 0.442E-02
DAV: 5 -0.100063890229E+04 -0.11527E-04 -0.26616E-04 2208 0.330E-02 0.252E-02
DAV: 6 -0.100063891549E+04 -0.13202E-04 -0.47047E-05 2048 0.115E-02 0.142E-02
DAV: 7 -0.100063892920E+04 -0.13716E-04 -0.28767E-06 1536 0.617E-03 0.738E-03
DAV: 8 -0.100063895115E+04 -0.21942E-04 -0.48112E-06 1504 0.593E-03 0.351E-03
DAV: 9 -0.100063896419E+04 -0.13048E-04 -0.84385E-07 1536 0.349E-03 0.182E-03
DAV: 10 -0.100063897584E+04 -0.11649E-04 0.29477E-07 1504 0.211E-03 0.150E-03
DAV: 11 -0.100063899216E+04 -0.16320E-04 0.35679E-07 1536 0.227E-03 0.102E-03
DAV: 12 -0.100063900294E+04 -0.10775E-04 0.54403E-07 1504 0.179E-03 0.544E-04
DAV: 13 -0.100063900807E+04 -0.51334E-05 0.10650E-06 1504 0.922E-04
61 F= -.10103340E+04 E0= -.10103340E+04 d E =-.848876E-01
curvature: -2.88 expect dE=-0.862E+00 dE for cont linesearch -0.196E-07
trial: gam= 1.16080 g(F)= 0.299E+00 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.336E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100064942637E+04 -0.10423E-01 -0.33262E+01 1792 0.947E+00 0.167E+00
DAV: 2 -0.100070847053E+04 -0.59044E-01 -0.65053E-01 2144 0.126E+00 0.846E-01
DAV: 3 -0.100070429521E+04 0.41753E-02 -0.12522E-02 2176 0.226E-01 0.438E-01
DAV: 4 -0.100070353152E+04 0.76370E-03 -0.76984E-03 2144 0.166E-01 0.124E-01
DAV: 5 -0.100070359180E+04 -0.60279E-04 -0.14278E-03 2176 0.823E-02 0.630E-02
DAV: 6 -0.100070364938E+04 -0.57580E-04 -0.30109E-04 2112 0.314E-02 0.368E-02
DAV: 7 -0.100070369513E+04 -0.45755E-04 -0.31627E-05 2080 0.161E-02 0.177E-02
DAV: 8 -0.100070376677E+04 -0.71643E-04 -0.21137E-05 1984 0.151E-02 0.719E-03
DAV: 9 -0.100070380703E+04 -0.40257E-04 -0.11056E-05 1536 0.916E-03 0.509E-03
DAV: 10 -0.100070385153E+04 -0.44498E-04 -0.36107E-06 1472 0.697E-03 0.314E-03
DAV: 11 -0.100070390668E+04 -0.55154E-04 -0.53848E-06 1568 0.899E-03 0.220E-03
DAV: 12 -0.100070393341E+04 -0.26727E-04 -0.54142E-06 1504 0.542E-03 0.174E-03
DAV: 13 -0.100070394140E+04 -0.79853E-05 -0.53215E-08 1568 0.196E-03
62 F= -.10104091E+04 E0= -.10104091E+04 d E =-.750529E-01
trial-energy change: -0.075053 1 .order -0.074714 -0.105257 -0.044170
step: 0.5921(harm= 0.6056) dis= 0.03508 next Energy= -1010.424326 (dE=-0.903E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100068660339E+04 0.17330E-01 -0.15598E+01 1792 0.648E+00 0.113E+00
DAV: 2 -0.100071422441E+04 -0.27621E-01 -0.30540E-01 2112 0.862E-01 0.581E-01
DAV: 3 -0.100071226876E+04 0.19556E-02 -0.58141E-03 2176 0.154E-01 0.302E-01
DAV: 4 -0.100071189046E+04 0.37830E-03 -0.37048E-03 2112 0.116E-01 0.832E-02
DAV: 5 -0.100071191409E+04 -0.23634E-04 -0.68430E-04 2208 0.568E-02 0.445E-02
DAV: 6 -0.100071194319E+04 -0.29100E-04 -0.15573E-04 2080 0.227E-02 0.255E-02
DAV: 7 -0.100071196778E+04 -0.24591E-04 -0.13667E-05 1920 0.114E-02 0.128E-02
DAV: 8 -0.100071200948E+04 -0.41696E-04 -0.10976E-05 1568 0.109E-02 0.510E-03
DAV: 9 -0.100071203463E+04 -0.25150E-04 -0.61214E-06 1472 0.677E-03 0.372E-03
DAV: 10 -0.100071205896E+04 -0.24327E-04 -0.13972E-06 1504 0.477E-03 0.240E-03
DAV: 11 -0.100071209332E+04 -0.34366E-04 -0.21101E-06 1472 0.631E-03 0.161E-03
DAV: 12 -0.100071210808E+04 -0.14762E-04 -0.20333E-06 1504 0.366E-03 0.128E-03
DAV: 13 -0.100071211449E+04 -0.64078E-05 0.56738E-07 1536 0.156E-03
63 F= -.10104242E+04 E0= -.10104242E+04 d E =-.901548E-01
curvature: -3.38 expect dE=-0.952E+00 dE for cont linesearch -0.217E-05
trial: gam= 0.90682 g(F)= 0.281E+00 g(S)= 0.000E+00 ort =-0.147E-02 (trialstep = 0.400E+00)
search vector abs. value= 0.304E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100070821297E+04 0.38951E-02 -0.40493E+01 1792 0.104E+01 0.173E+00
DAV: 2 -0.100078032277E+04 -0.72110E-01 -0.78962E-01 2144 0.138E+00 0.849E-01
DAV: 3 -0.100077507942E+04 0.52433E-02 -0.13947E-02 2176 0.235E-01 0.476E-01
DAV: 4 -0.100077383270E+04 0.12467E-02 -0.10622E-02 2112 0.199E-01 0.121E-01
DAV: 5 -0.100077394256E+04 -0.10985E-03 -0.19734E-03 2144 0.860E-02 0.705E-02
DAV: 6 -0.100077400886E+04 -0.66305E-04 -0.40823E-04 2144 0.339E-02 0.390E-02
DAV: 7 -0.100077407183E+04 -0.62969E-04 -0.45138E-05 2176 0.187E-02 0.201E-02
DAV: 8 -0.100077418052E+04 -0.10870E-03 -0.33773E-05 2112 0.139E-02 0.967E-03
DAV: 9 -0.100077424249E+04 -0.61964E-04 -0.88931E-06 1536 0.782E-03 0.580E-03
DAV: 10 -0.100077432607E+04 -0.83581E-04 -0.10488E-05 1600 0.709E-03 0.452E-03
DAV: 11 -0.100077441708E+04 -0.91012E-04 -0.77168E-06 1696 0.762E-03 0.317E-03
DAV: 12 -0.100077446108E+04 -0.44001E-04 -0.50340E-06 1504 0.470E-03 0.193E-03
DAV: 13 -0.100077447495E+04 -0.13868E-04 0.13751E-07 1536 0.167E-03 0.173E-03
DAV: 14 -0.100077449314E+04 -0.18190E-04 0.52537E-07 1408 0.112E-03 0.107E-03
DAV: 15 -0.100077451093E+04 -0.17789E-04 0.45017E-07 1440 0.115E-03 0.685E-04
DAV: 16 -0.100077452059E+04 -0.96614E-05 0.94148E-07 1472 0.856E-04
64 F= -.10104974E+04 E0= -.10104974E+04 d E =-.732054E-01
trial-energy change: -0.073205 1 .order -0.073454 -0.111843 -0.035065
step: 0.5875(harm= 0.5821) dis= 0.03738 next Energy= -1010.505620 (dE=-0.814E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100076298815E+04 0.11523E-01 -0.89482E+00 1792 0.491E+00 0.809E-01
DAV: 2 -0.100077882271E+04 -0.15835E-01 -0.17353E-01 2080 0.650E-01 0.397E-01
DAV: 3 -0.100077765968E+04 0.11630E-02 -0.29965E-03 2176 0.110E-01 0.219E-01
DAV: 4 -0.100077737592E+04 0.28376E-03 -0.23651E-03 2144 0.939E-02 0.554E-02
DAV: 5 -0.100077739372E+04 -0.17796E-04 -0.43058E-04 2176 0.401E-02 0.335E-02
DAV: 6 -0.100077740813E+04 -0.14417E-04 -0.91797E-05 2112 0.162E-02 0.183E-02
DAV: 7 -0.100077742467E+04 -0.16541E-04 -0.68221E-06 1600 0.882E-03 0.963E-03
DAV: 8 -0.100077745673E+04 -0.32059E-04 -0.11240E-05 1632 0.777E-03 0.524E-03
DAV: 9 -0.100077747613E+04 -0.19403E-04 -0.16640E-06 1536 0.422E-03 0.294E-03
DAV: 10 -0.100077749958E+04 -0.23448E-04 -0.17246E-06 1504 0.355E-03 0.246E-03
DAV: 11 -0.100077752717E+04 -0.27590E-04 -0.67894E-07 1472 0.338E-03 0.189E-03
DAV: 12 -0.100077754261E+04 -0.15436E-04 -0.27574E-07 1536 0.245E-03 0.981E-04
DAV: 13 -0.100077754914E+04 -0.65294E-05 0.85824E-07 1504 0.115E-03
65 F= -.10105056E+04 E0= -.10105056E+04 d E =-.813603E-01
curvature: -3.16 expect dE=-0.866E+00 dE for cont linesearch -0.416E-06
trial: gam= 0.92100 g(F)= 0.274E+00 g(S)= 0.000E+00 ort =-0.633E-03 (trialstep = 0.437E+00)
search vector abs. value= 0.285E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100077589416E+04 0.16484E-02 -0.41570E+01 1792 0.105E+01 0.170E+00
DAV: 2 -0.100084811040E+04 -0.72216E-01 -0.79737E-01 2144 0.139E+00 0.908E-01
DAV: 3 -0.100084294778E+04 0.51626E-02 -0.15826E-02 2208 0.248E-01 0.491E-01
DAV: 4 -0.100084204508E+04 0.90270E-03 -0.10978E-02 2112 0.193E-01 0.137E-01
DAV: 5 -0.100084213988E+04 -0.94801E-04 -0.18401E-03 2176 0.905E-02 0.692E-02
DAV: 6 -0.100084223471E+04 -0.94833E-04 -0.42986E-04 2144 0.347E-02 0.398E-02
DAV: 7 -0.100084229545E+04 -0.60743E-04 -0.41643E-05 2112 0.160E-02 0.191E-02
DAV: 8 -0.100084238094E+04 -0.85491E-04 -0.28777E-05 2080 0.107E-02 0.734E-03
DAV: 9 -0.100084242638E+04 -0.45437E-04 -0.41423E-06 1536 0.568E-03 0.397E-03
DAV: 10 -0.100084247471E+04 -0.48327E-04 -0.34204E-06 1504 0.398E-03 0.278E-03
DAV: 11 -0.100084251674E+04 -0.42030E-04 -0.13203E-06 1536 0.311E-03 0.158E-03
DAV: 12 -0.100084254510E+04 -0.28365E-04 -0.81191E-07 1472 0.253E-03 0.876E-04
DAV: 13 -0.100084256657E+04 -0.21465E-04 -0.10292E-07 1472 0.172E-03 0.803E-04
DAV: 14 -0.100084257714E+04 -0.10574E-04 0.63827E-07 1472 0.116E-03 0.420E-04
DAV: 15 -0.100084258277E+04 -0.56301E-05 0.91487E-07 1472 0.717E-04
66 F= -.10105826E+04 E0= -.10105826E+04 d E =-.770414E-01
trial-energy change: -0.077041 1 .order -0.077525 -0.119671 -0.035379
step: 0.6302(harm= 0.6207) dis= 0.04366 next Energy= -1010.590372 (dE=-0.848E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100083204783E+04 0.10529E-01 -0.81077E+00 1792 0.465E+00 0.751E-01
DAV: 2 -0.100084603946E+04 -0.13992E-01 -0.15469E-01 2144 0.614E-01 0.403E-01
DAV: 3 -0.100084504437E+04 0.99509E-03 -0.29918E-03 2144 0.108E-01 0.219E-01
DAV: 4 -0.100084486127E+04 0.18310E-03 -0.21803E-03 2112 0.863E-02 0.597E-02
DAV: 5 -0.100084487579E+04 -0.14525E-04 -0.36101E-04 2144 0.398E-02 0.313E-02
DAV: 6 -0.100084489385E+04 -0.18060E-04 -0.88984E-05 2112 0.159E-02 0.178E-02
DAV: 7 -0.100084490746E+04 -0.13609E-04 -0.58258E-06 1472 0.714E-03 0.894E-03
DAV: 8 -0.100084492967E+04 -0.22212E-04 -0.77708E-06 1504 0.589E-03 0.362E-03
DAV: 9 -0.100084494197E+04 -0.12298E-04 -0.40921E-07 1536 0.312E-03 0.184E-03
DAV: 10 -0.100084495318E+04 -0.11210E-04 0.23166E-07 1472 0.193E-03 0.140E-03
DAV: 11 -0.100084496368E+04 -0.10502E-04 0.82171E-07 1504 0.131E-03 0.760E-04
DAV: 12 -0.100084497343E+04 -0.97508E-05 0.86579E-07 1440 0.118E-03
67 F= -.10105903E+04 E0= -.10105903E+04 d E =-.847813E-01
curvature: -3.22 expect dE=-0.836E+00 dE for cont linesearch -0.144E-06
trial: gam= 1.02243 g(F)= 0.259E+00 g(S)= 0.000E+00 ort =-0.357E-03 (trialstep = 0.419E+00)
search vector abs. value= 0.324E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100083041733E+04 0.14546E-01 -0.41603E+01 1792 0.106E+01 0.186E+00
DAV: 2 -0.100090444010E+04 -0.74023E-01 -0.81347E-01 2144 0.141E+00 0.884E-01
DAV: 3 -0.100089922848E+04 0.52116E-02 -0.14729E-02 2176 0.244E-01 0.488E-01
DAV: 4 -0.100089797071E+04 0.12578E-02 -0.11545E-02 2112 0.209E-01 0.133E-01
DAV: 5 -0.100089796658E+04 0.41292E-05 -0.22177E-03 2176 0.985E-02 0.785E-02
DAV: 6 -0.100089801917E+04 -0.52592E-04 -0.54345E-04 2112 0.407E-02 0.445E-02
DAV: 7 -0.100089806281E+04 -0.43640E-04 -0.37451E-05 2112 0.179E-02 0.280E-02
DAV: 8 -0.100089817054E+04 -0.10773E-03 -0.39037E-05 2144 0.179E-02 0.935E-03
DAV: 9 -0.100089823888E+04 -0.68332E-04 -0.17661E-05 1792 0.106E-02 0.617E-03
DAV: 10 -0.100089831231E+04 -0.73432E-04 -0.65233E-06 1504 0.749E-03 0.467E-03
DAV: 11 -0.100089838689E+04 -0.74584E-04 -0.47839E-06 1504 0.644E-03 0.272E-03
DAV: 12 -0.100089845578E+04 -0.68886E-04 -0.53682E-06 1536 0.621E-03 0.117E-03
DAV: 13 -0.100089848280E+04 -0.27023E-04 -0.18939E-06 1504 0.291E-03 0.163E-03
DAV: 14 -0.100089848984E+04 -0.70351E-05 0.76198E-07 1504 0.102E-03
68 F= -.10106557E+04 E0= -.10106557E+04 d E =-.653986E-01
trial-energy change: -0.065399 1 .order -0.064663 -0.108495 -0.020831
step: 0.5125(harm= 0.5183) dis= 0.03205 next Energy= -1010.658078 (dE=-0.677E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100089476419E+04 0.37186E-02 -0.20862E+00 1920 0.237E+00 0.415E-01
DAV: 2 -0.100089844789E+04 -0.36837E-02 -0.40674E-02 2048 0.316E-01 0.198E-01
DAV: 3 -0.100089818488E+04 0.26301E-03 -0.73713E-04 2144 0.545E-02 0.109E-01
DAV: 4 -0.100089811878E+04 0.66100E-04 -0.56668E-04 2048 0.465E-02 0.293E-02
DAV: 5 -0.100089811783E+04 0.94772E-06 -0.10702E-04 2176 0.218E-02 0.174E-02
DAV: 6 -0.100089812152E+04 -0.36855E-05 -0.26073E-05 2016 0.929E-03
69 F= -.10106580E+04 E0= -.10106580E+04 d E =-.677065E-01
curvature: -3.23 expect dE=-0.506E+00 dE for cont linesearch -0.158E-06
trial: gam= 0.56800 g(F)= 0.157E+00 g(S)= 0.000E+00 ort =-0.399E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.120E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100090426527E+04 -0.61474E-02 -0.17698E+01 1792 0.694E+00 0.124E+00
DAV: 2 -0.100093632673E+04 -0.32061E-01 -0.36117E-01 2112 0.958E-01 0.589E-01
DAV: 3 -0.100093357671E+04 0.27500E-02 -0.76081E-03 2176 0.181E-01 0.315E-01
DAV: 4 -0.100093284302E+04 0.73369E-03 -0.46692E-03 2112 0.137E-01 0.878E-02
DAV: 5 -0.100093286520E+04 -0.22177E-04 -0.96123E-04 2176 0.679E-02 0.492E-02
DAV: 6 -0.100093289420E+04 -0.29005E-04 -0.19036E-04 2080 0.260E-02 0.292E-02
DAV: 7 -0.100093292709E+04 -0.32886E-04 -0.17184E-05 1984 0.144E-02 0.146E-02
DAV: 8 -0.100093298893E+04 -0.61842E-04 -0.18894E-05 1760 0.149E-02 0.558E-03
DAV: 9 -0.100093303528E+04 -0.46349E-04 -0.11471E-05 1600 0.941E-03 0.450E-03
DAV: 10 -0.100093308068E+04 -0.45407E-04 -0.39622E-06 1504 0.665E-03 0.303E-03
DAV: 11 -0.100093312722E+04 -0.46541E-04 -0.27999E-06 1472 0.609E-03 0.145E-03
DAV: 12 -0.100093315660E+04 -0.29372E-04 -0.29072E-06 1472 0.424E-03 0.108E-03
DAV: 13 -0.100093316563E+04 -0.90297E-05 0.24333E-07 1504 0.160E-03
70 F= -.10106993E+04 E0= -.10106993E+04 d E =-.412221E-01
trial-energy change: -0.041222 1 .order -0.041392 -0.068425 -0.014359
step: 0.5566(harm= 0.5537) dis= 0.02400 next Energy= -1010.701219 (dE=-0.432E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100093128783E+04 0.18688E-02 -0.13099E+00 1920 0.189E+00 0.337E-01
DAV: 2 -0.100093365302E+04 -0.23652E-02 -0.26700E-02 2048 0.260E-01 0.160E-01
DAV: 3 -0.100093344889E+04 0.20412E-03 -0.55163E-04 2144 0.486E-02 0.851E-02
DAV: 4 -0.100093339517E+04 0.53721E-04 -0.34865E-04 2048 0.372E-02 0.235E-02
DAV: 5 -0.100093339694E+04 -0.17718E-05 -0.68676E-05 2176 0.182E-02
71 F= -.10107012E+04 E0= -.10107012E+04 d E =-.431552E-01
curvature: -2.13 expect dE=-0.323E+00 dE for cont linesearch -0.329E-06
trial: gam= 0.96412 g(F)= 0.152E+00 g(S)= 0.000E+00 ort = 0.431E-03 (trialstep = 0.436E+00)
search vector abs. value= 0.127E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100094739355E+04 -0.13998E-01 -0.16704E+01 1792 0.673E+00 0.122E+00
DAV: 2 -0.100097687835E+04 -0.29485E-01 -0.33697E-01 2144 0.927E-01 0.619E-01
DAV: 3 -0.100097484342E+04 0.20349E-02 -0.81703E-03 2240 0.181E-01 0.336E-01
DAV: 4 -0.100097447215E+04 0.37127E-03 -0.43929E-03 2144 0.124E-01 0.107E-01
DAV: 5 -0.100097448747E+04 -0.15317E-04 -0.73850E-04 2400 0.607E-02 0.502E-02
DAV: 6 -0.100097452348E+04 -0.36016E-04 -0.19559E-04 2112 0.243E-02 0.271E-02
DAV: 7 -0.100097454167E+04 -0.18190E-04 -0.17526E-05 1984 0.105E-02 0.120E-02
DAV: 8 -0.100097456658E+04 -0.24906E-04 -0.88727E-06 1536 0.648E-03 0.409E-03
DAV: 9 -0.100097457956E+04 -0.12977E-04 -0.84345E-07 1472 0.295E-03 0.299E-03
DAV: 10 -0.100097459558E+04 -0.16024E-04 -0.12838E-07 1344 0.258E-03 0.151E-03
DAV: 11 -0.100097460611E+04 -0.10530E-04 0.25015E-07 1504 0.195E-03 0.119E-03
DAV: 12 -0.100097461241E+04 -0.62960E-05 0.74834E-07 1440 0.151E-03
72 F= -.10107473E+04 E0= -.10107473E+04 d E =-.460637E-01
trial-energy change: -0.046064 1 .order -0.046244 -0.066621 -0.025867
step: 0.7263(harm= 0.7135) dis= 0.03165 next Energy= -1010.755801 (dE=-0.546E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100096793487E+04 0.66712E-02 -0.73641E+00 1792 0.447E+00 0.807E-01
DAV: 2 -0.100098089198E+04 -0.12957E-01 -0.14831E-01 2112 0.615E-01 0.410E-01
DAV: 3 -0.100097998487E+04 0.90711E-03 -0.36543E-03 2208 0.120E-01 0.220E-01
DAV: 4 -0.100097981109E+04 0.17378E-03 -0.19281E-03 2080 0.819E-02 0.700E-02
DAV: 5 -0.100097981180E+04 -0.70834E-06 -0.31736E-04 2368 0.398E-02 0.334E-02
DAV: 6 -0.100097982393E+04 -0.12135E-04 -0.85440E-05 2112 0.162E-02 0.181E-02
DAV: 7 -0.100097983027E+04 -0.63341E-05 -0.60350E-06 1536 0.694E-03
73 F= -.10107558E+04 E0= -.10107558E+04 d E =-.545515E-01
curvature: -2.96 expect dE=-0.548E+00 dE for cont linesearch -0.212E-06
trial: gam= 1.28245 g(F)= 0.185E+00 g(S)= 0.000E+00 ort =-0.302E-03 (trialstep = 0.276E+00)
search vector abs. value= 0.227E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.100099540044E+04 -0.15577E-01 -0.11711E+01 1792 0.566E+00 0.865E-01
DAV: 2 -0.100101649797E+04 -0.21098E-01 -0.23265E-01 2144 0.765E-01 0.439E-01
DAV: 3 -0.100101518509E+04 0.13129E-02 -0.44551E-03 2144 0.134E-01 0.253E-01
DAV: 4 -0.100101492260E+04 0.26249E-03 -0.32580E-03 2080 0.110E-01 0.767E-02
DAV: 5 -0.100101492291E+04 -0.30996E-06 -0.61572E-04 2400 0.538E-02 0.421E-02
DAV: 6 -0.100101494403E+04 -0.21119E-04 -0.16997E-04 2080 0.227E-02 0.248E-02
DAV: 7 -0.100101495527E+04 -0.11240E-04 -0.12053E-05 1696 0.975E-03 0.131E-02