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 96 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 0.319382505230E+04 0.31938E+04 -0.16590E+05 1792 0.156E+03
DAV: 2 -0.691828363552E+02 -0.32630E+04 -0.31156E+04 2592 0.321E+02
DAV: 3 -0.544994992418E+03 -0.47581E+03 -0.47347E+03 2176 0.129E+02
DAV: 4 -0.554846998129E+03 -0.98520E+01 -0.98119E+01 2304 0.216E+01
DAV: 5 -0.555067180533E+03 -0.22018E+00 -0.21982E+00 2272 0.298E+00 0.921E+01
DAV: 6 -0.501086852818E+03 0.53980E+02 -0.19940E+02 2208 0.297E+01 0.434E+01
DAV: 7 -0.500318343552E+03 0.76851E+00 -0.11648E+01 2176 0.757E+00 0.173E+01
DAV: 8 -0.499758726574E+03 0.55962E+00 -0.10325E+00 2304 0.410E+00 0.262E+00
DAV: 9 -0.499661794211E+03 0.96932E-01 -0.31300E-01 2240 0.194E+00 0.781E-01
DAV: 10 -0.499586824684E+03 0.74970E-01 -0.64001E-02 2240 0.121E+00 0.391E-01
DAV: 11 -0.499539551086E+03 0.47274E-01 -0.37027E-02 2240 0.994E-01 0.215E-01
DAV: 12 -0.499507068137E+03 0.32483E-01 -0.30923E-02 2176 0.106E+00 0.158E-01
DAV: 13 -0.499504478691E+03 0.25894E-02 -0.27306E-02 2176 0.561E-01 0.134E-01
DAV: 14 -0.499505154436E+03 -0.67574E-03 -0.58543E-03 2144 0.370E-01 0.798E-02
DAV: 15 -0.499506573655E+03 -0.14192E-02 -0.35199E-03 2144 0.169E-01 0.863E-02
DAV: 16 -0.499507114459E+03 -0.54080E-03 -0.56549E-04 2176 0.517E-02 0.570E-02
DAV: 17 -0.499508165787E+03 -0.10513E-02 -0.15659E-04 2048 0.281E-02 0.221E-02
DAV: 18 -0.499508790455E+03 -0.62467E-03 -0.49716E-05 1952 0.202E-02 0.200E-02
DAV: 19 -0.499509273436E+03 -0.48298E-03 -0.29265E-05 1920 0.128E-02 0.142E-02
DAV: 20 -0.499509799499E+03 -0.52606E-03 -0.31270E-05 2048 0.162E-02 0.677E-03
DAV: 21 -0.499510043843E+03 -0.24434E-03 -0.15724E-05 1856 0.113E-02 0.104E-02
DAV: 22 -0.499510179667E+03 -0.13582E-03 -0.11377E-05 1696 0.801E-03 0.371E-03
DAV: 23 -0.499510204706E+03 -0.25039E-04 -0.16233E-06 1536 0.313E-03 0.269E-03
DAV: 24 -0.499510237497E+03 -0.32791E-04 -0.12191E-06 1440 0.252E-03 0.103E-03
DAV: 25 -0.499510246059E+03 -0.85626E-05 -0.24637E-07 1536 0.107E-03
1 F= -.50490516E+03 E0= -.50490516E+03 d E =-.504905E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.584E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.584E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499463540900E+03 0.46697E-01 -0.10392E+01 2048 0.749E+00 0.211E+00
DAV: 2 -0.499484444446E+03 -0.20904E-01 -0.32946E-01 2144 0.128E+00 0.124E+00
DAV: 3 -0.499479054899E+03 0.53895E-02 -0.19847E-02 2272 0.372E-01 0.534E-01
DAV: 4 -0.499478221094E+03 0.83380E-03 -0.55238E-03 2144 0.191E-01 0.180E-01
DAV: 5 -0.499478161374E+03 0.59720E-04 -0.92052E-04 2240 0.845E-02 0.669E-02
DAV: 6 -0.499478108369E+03 0.53005E-04 -0.15677E-04 2176 0.335E-02 0.347E-02
DAV: 7 -0.499478093439E+03 0.14930E-04 -0.60710E-05 2144 0.214E-02 0.115E-02
DAV: 8 -0.499478098875E+03 -0.54359E-05 -0.16448E-05 1824 0.141E-02
2 F= -.50487659E+03 E0= -.50487659E+03 d E =0.285734E-01
trial-energy change: 0.028573 1 .order 0.027702 -0.058352 0.113757
step: 0.3323(harm= 0.3390) dis= 0.00439 next Energy= -504.914825 (dE=-0.966E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499512250343E+03 -0.34157E-01 -0.46323E+00 2048 0.500E+00 0.152E+00
DAV: 2 -0.499521387019E+03 -0.91367E-02 -0.14254E-01 2176 0.847E-01 0.781E-01
DAV: 3 -0.499519049751E+03 0.23373E-02 -0.93769E-03 2176 0.259E-01 0.306E-01
DAV: 4 -0.499518796649E+03 0.25310E-03 -0.22994E-03 2144 0.120E-01 0.107E-01
DAV: 5 -0.499518774392E+03 0.22257E-04 -0.29708E-04 2304 0.462E-02 0.422E-02
DAV: 6 -0.499518758746E+03 0.15646E-04 -0.52453E-05 2176 0.195E-02 0.202E-02
DAV: 7 -0.499518751842E+03 0.69036E-05 -0.14632E-05 1760 0.118E-02
3 F= -.50491484E+03 E0= -.50491484E+03 d E =-.968116E-02
curvature: -0.17 expect dE=-0.244E-02 dE for cont linesearch -0.241E-07
trial: gam= 0.24810 g(F)= 0.144E-01 g(S)= 0.000E+00 ort =-0.911E-04 (trialstep = 0.866E+00)
search vector abs. value= 0.179E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499514650015E+03 0.41087E-02 -0.22485E+00 1920 0.335E+00 0.957E-01
DAV: 2 -0.499518891187E+03 -0.42412E-02 -0.61707E-02 2176 0.527E-01 0.601E-01
DAV: 3 -0.499518015956E+03 0.87523E-03 -0.30832E-03 2176 0.140E-01 0.249E-01
DAV: 4 -0.499517968533E+03 0.47422E-04 -0.11775E-03 2176 0.752E-02 0.713E-02
DAV: 5 -0.499517968424E+03 0.10920E-06 -0.13631E-04 2176 0.306E-02 0.334E-02
DAV: 6 -0.499517970222E+03 -0.17973E-05 -0.27583E-05 2048 0.112E-02
4 F= -.50491631E+03 E0= -.50491631E+03 d E =-.146827E-02
trial-energy change: -0.001468 1 .order -0.001376 -0.012445 0.009693
step: 0.4924(harm= 0.4871) dis= 0.00308 next Energy= -504.918396 (dE=-0.355E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499520445694E+03 -0.24773E-02 -0.41757E-01 1920 0.145E+00 0.423E-01
DAV: 2 -0.499521212034E+03 -0.76634E-03 -0.11136E-02 2176 0.225E-01 0.257E-01
DAV: 3 -0.499521052273E+03 0.15976E-03 -0.58955E-04 2176 0.618E-02 0.103E-01
DAV: 4 -0.499521045268E+03 0.70054E-05 -0.20642E-04 2176 0.315E-02 0.279E-02
DAV: 5 -0.499521042408E+03 0.28593E-05 -0.21931E-05 2016 0.120E-02
5 F= -.50491841E+03 E0= -.50491841E+03 d E =-.356617E-02
curvature: -0.30 expect dE=-0.360E-02 dE for cont linesearch -0.503E-07
trial: gam= 0.83162 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.544E-04 (trialstep = 0.588E+00)
search vector abs. value= 0.242E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499523835704E+03 -0.27904E-02 -0.95317E-01 1856 0.210E+00 0.343E-01
DAV: 2 -0.499525777509E+03 -0.19418E-02 -0.22437E-02 2080 0.305E-01 0.144E-01
DAV: 3 -0.499525647374E+03 0.13014E-03 -0.61106E-04 2112 0.633E-02 0.824E-02
DAV: 4 -0.499525617453E+03 0.29921E-04 -0.29675E-04 2080 0.425E-02 0.292E-02
DAV: 5 -0.499525615951E+03 0.15013E-05 -0.55364E-05 2208 0.213E-02
6 F= -.50492380E+03 E0= -.50492380E+03 d E =-.539162E-02
trial-energy change: -0.005392 1 .order -0.005407 -0.006934 -0.003879
step: 1.3341(harm= 1.3341) dis= 0.00979 next Energy= -504.926280 (dE=-0.787E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499524049138E+03 0.15683E-02 -0.15356E+00 1792 0.267E+00 0.440E-01
DAV: 2 -0.499527225380E+03 -0.31762E-02 -0.36382E-02 2176 0.387E-01 0.182E-01
DAV: 3 -0.499527007924E+03 0.21746E-03 -0.96704E-04 2144 0.799E-02 0.101E-01
DAV: 4 -0.499526960886E+03 0.47038E-04 -0.46010E-04 2048 0.525E-02 0.374E-02
DAV: 5 -0.499526959552E+03 0.13341E-05 -0.88052E-05 2272 0.269E-02
7 F= -.50492619E+03 E0= -.50492619E+03 d E =-.778258E-02
curvature: -1.37 expect dE=-0.613E-01 dE for cont linesearch -0.345E-06
trial: gam= 3.78547 g(F)= 0.449E-01 g(S)= 0.000E+00 ort =-0.781E-04 (trialstep = 0.456E-01)
search vector abs. value= 0.390E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499528631282E+03 -0.16704E-02 -0.91361E-02 2144 0.602E-01 0.787E-02
DAV: 2 -0.499528829660E+03 -0.19838E-03 -0.21166E-03 2240 0.836E-02 0.359E-02
DAV: 3 -0.499528822577E+03 0.70834E-05 -0.46267E-05 2176 0.153E-02
8 F= -.50492819E+03 E0= -.50492819E+03 d E =-.199677E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001997 1 .order -0.001986 -0.002033 -0.001939
step: 0.1824(harm= 0.9894) dis= 0.00570 next Energy= -504.948247 (dE=-0.221E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499532311427E+03 -0.34818E-02 -0.81966E-01 1792 0.180E+00 0.233E-01
DAV: 2 -0.499534014639E+03 -0.17032E-02 -0.18700E-02 2112 0.250E-01 0.111E-01
DAV: 3 -0.499533933102E+03 0.81538E-04 -0.44020E-04 2176 0.462E-02 0.671E-02
DAV: 4 -0.499533909691E+03 0.23410E-04 -0.32370E-04 2176 0.402E-02 0.253E-02
DAV: 5 -0.499533908361E+03 0.13306E-05 -0.54265E-05 2272 0.186E-02
9 F= -.50493368E+03 E0= -.50493368E+03 d E =-.748652E-02
curvature: -1.16 expect dE=-0.399E-01 dE for cont linesearch -0.422E-02
ZBRENT: increasing intervall
opt : 0.4560 next Energy= -504.942631 (dE=-0.164E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499535346023E+03 -0.14363E-02 -0.32914E+00 1792 0.361E+00 0.461E-01
DAV: 2 -0.499542371135E+03 -0.70251E-02 -0.76288E-02 2240 0.504E-01 0.218E-01
DAV: 3 -0.499542019597E+03 0.35154E-03 -0.17446E-03 2144 0.931E-02 0.130E-01
DAV: 4 -0.499541917770E+03 0.10183E-03 -0.13523E-03 2176 0.810E-02 0.505E-02
DAV: 5 -0.499541904119E+03 0.13651E-04 -0.22390E-04 2240 0.378E-02 0.243E-02
DAV: 6 -0.499541909050E+03 -0.49314E-05 -0.64103E-05 2208 0.161E-02
10 F= -.50494250E+03 E0= -.50494250E+03 d E =-.163039E-01
curvature: -2.47 expect dE=-0.709E-01 dE for cont linesearch -0.444E-02
ZBRENT: increasing intervall
opt : 1.0031 next Energy= -504.950892 (dE=-0.247E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499522837923E+03 0.19066E-01 -0.13164E+01 1792 0.722E+00 0.924E-01
DAV: 2 -0.499550971790E+03 -0.28134E-01 -0.30582E-01 2208 0.101E+00 0.429E-01
DAV: 3 -0.499549591727E+03 0.13801E-02 -0.72042E-03 2144 0.189E-01 0.255E-01
DAV: 4 -0.499549143379E+03 0.44835E-03 -0.54098E-03 2144 0.163E-01 0.980E-02
DAV: 5 -0.499549085171E+03 0.58209E-04 -0.89918E-04 2240 0.755E-02 0.475E-02
DAV: 6 -0.499549099307E+03 -0.14137E-04 -0.26847E-04 2240 0.325E-02 0.241E-02
DAV: 7 -0.499549101664E+03 -0.23566E-05 -0.19176E-05 2048 0.116E-02
11 F= -.50495133E+03 E0= -.50495133E+03 d E =-.251353E-01
curvature: -4.67 expect dE=-0.262E+00 dE for cont linesearch -0.325E-03
trial: gam= 1.08499 g(F)= 0.562E-01 g(S)= 0.000E+00 ort = 0.521E-02 (trialstep = 0.176E+00)
search vector abs. value= 0.527E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499554604631E+03 -0.55053E-02 -0.19233E+00 1792 0.280E+00 0.374E-01
DAV: 2 -0.499558789728E+03 -0.41851E-02 -0.45512E-02 2208 0.396E-01 0.215E-01
DAV: 3 -0.499558546203E+03 0.24352E-03 -0.10370E-03 2176 0.749E-02 0.113E-01
DAV: 4 -0.499558490036E+03 0.56167E-04 -0.66926E-04 2144 0.578E-02 0.414E-02
DAV: 5 -0.499558485883E+03 0.41531E-05 -0.12087E-04 2368 0.262E-02 0.167E-02
DAV: 6 -0.499558490049E+03 -0.41666E-05 -0.17360E-05 2048 0.849E-03
12 F= -.50496092E+03 E0= -.50496092E+03 d E =-.959487E-02
trial-energy change: -0.009595 1 .order -0.009546 -0.010857 -0.008235
step: 0.5787(harm= 0.7273) dis= 0.02358 next Energy= -504.970963 (dE=-0.196E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499549626072E+03 0.88598E-02 -0.10121E+01 1792 0.642E+00 0.870E-01
DAV: 2 -0.499571706814E+03 -0.22081E-01 -0.24038E-01 2240 0.909E-01 0.488E-01
DAV: 3 -0.499570356183E+03 0.13506E-02 -0.55842E-03 2176 0.176E-01 0.250E-01
DAV: 4 -0.499570057414E+03 0.29877E-03 -0.34376E-03 2080 0.129E-01 0.922E-02
DAV: 5 -0.499570017987E+03 0.39427E-04 -0.63096E-04 2368 0.600E-02 0.351E-02
DAV: 6 -0.499570025252E+03 -0.72651E-05 -0.86286E-05 2112 0.187E-02
13 F= -.50497291E+03 E0= -.50497291E+03 d E =-.215870E-01
curvature: -2.88 expect dE=-0.232E+00 dE for cont linesearch -0.777E-03
ZBRENT: extrapolating
opt : 0.7163 next Energy= -504.973735 (dE=-0.224E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499568344448E+03 0.16735E-02 -0.11810E+00 1792 0.219E+00 0.291E-01
DAV: 2 -0.499570939275E+03 -0.25948E-02 -0.28198E-02 2208 0.312E-01 0.166E-01
DAV: 3 -0.499570787607E+03 0.15167E-03 -0.63157E-04 2176 0.586E-02 0.898E-02
DAV: 4 -0.499570750535E+03 0.37072E-04 -0.42057E-04 2080 0.462E-02 0.327E-02
DAV: 5 -0.499570749090E+03 0.14445E-05 -0.78509E-05 2304 0.212E-02
14 F= -.50497378E+03 E0= -.50497378E+03 d E =-.224560E-01
curvature: -3.04 expect dE=-0.379E+00 dE for cont linesearch -0.217E-06
trial: gam= 2.35812 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.194E-03 (trialstep = 0.489E-01)
search vector abs. value= 0.306E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499574744402E+03 -0.39939E-02 -0.87575E-01 1792 0.185E+00 0.229E-01
DAV: 2 -0.499576643415E+03 -0.18990E-02 -0.20263E-02 2176 0.255E-01 0.104E-01
DAV: 3 -0.499576563071E+03 0.80344E-04 -0.45798E-04 2144 0.469E-02 0.631E-02
DAV: 4 -0.499576540250E+03 0.22821E-04 -0.35889E-04 2048 0.418E-02 0.250E-02
DAV: 5 -0.499576537883E+03 0.23672E-05 -0.64161E-05 2272 0.187E-02
15 F= -.50497972E+03 E0= -.50497972E+03 d E =-.593914E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005939 1 .order -0.005934 -0.006125 -0.005743
step: 0.1957(harm= 0.7836) dis= 0.01792 next Energy= -505.022827 (dE=-0.490E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499575546156E+03 0.99409E-03 -0.78762E+00 1792 0.555E+00 0.681E-01
DAV: 2 -0.499592593597E+03 -0.17047E-01 -0.18253E-01 2176 0.767E-01 0.313E-01
DAV: 3 -0.499591819338E+03 0.77426E-03 -0.41554E-03 2176 0.141E-01 0.187E-01
DAV: 4 -0.499591569644E+03 0.24969E-03 -0.32350E-03 2080 0.125E-01 0.743E-02
DAV: 5 -0.499591534545E+03 0.35099E-04 -0.56802E-04 2304 0.559E-02 0.360E-02
DAV: 6 -0.499591542219E+03 -0.76731E-05 -0.10706E-04 2144 0.206E-02 0.168E-02
DAV: 7 -0.499591543756E+03 -0.15378E-05 -0.60030E-06 1472 0.640E-03
16 F= -.50499513E+03 E0= -.50499513E+03 d E =-.213440E-01
curvature: -3.44 expect dE=-0.329E+00 dE for cont linesearch -0.935E-02
ZBRENT: increasing intervall
opt : 0.4893 next Energy= -505.014174 (dE=-0.404E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499545238245E+03 0.46304E-01 -0.31469E+01 1792 0.111E+01 0.136E+00
DAV: 2 -0.499614320288E+03 -0.69082E-01 -0.74154E-01 2240 0.154E+00 0.629E-01
DAV: 3 -0.499610955068E+03 0.33652E-02 -0.17093E-02 2176 0.284E-01 0.373E-01
DAV: 4 -0.499609863975E+03 0.10911E-02 -0.12740E-02 2112 0.244E-01 0.150E-01
DAV: 5 -0.499609729067E+03 0.13491E-03 -0.21957E-03 2272 0.111E-01 0.699E-02
DAV: 6 -0.499609763130E+03 -0.34063E-04 -0.47347E-04 2176 0.421E-02 0.342E-02
DAV: 7 -0.499609764289E+03 -0.11591E-05 -0.28441E-05 2080 0.138E-02
17 F= -.50501385E+03 E0= -.50501385E+03 d E =-.400698E-01
curvature: -7.01 expect dE=-0.619E+00 dE for cont linesearch -0.249E-02
ZBRENT: increasing intervall
opt : 1.0765 next Energy= -504.999048 (dE=-0.253E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499313987691E+03 0.29578E+00 -0.12525E+02 1792 0.222E+01 0.278E+00
DAV: 2 -0.499604322762E+03 -0.29034E+00 -0.31397E+00 2208 0.316E+00 0.128E+00
DAV: 3 -0.499589913372E+03 0.14409E-01 -0.80139E-02 2240 0.608E-01 0.782E-01
DAV: 4 -0.499584771457E+03 0.51419E-02 -0.48785E-02 2112 0.473E-01 0.346E-01
DAV: 5 -0.499584222883E+03 0.54857E-03 -0.90202E-03 2272 0.227E-01 0.156E-01
DAV: 6 -0.499584370953E+03 -0.14807E-03 -0.16218E-03 2144 0.797E-02 0.675E-02
DAV: 7 -0.499584369134E+03 0.18196E-05 -0.13812E-04 2080 0.325E-02 0.361E-02
DAV: 8 -0.499584401092E+03 -0.31959E-04 -0.69191E-05 2112 0.194E-02 0.145E-02
DAV: 9 -0.499584419392E+03 -0.18300E-04 -0.12652E-05 1600 0.960E-03 0.621E-03
DAV: 10 -0.499584447991E+03 -0.28599E-04 -0.64318E-06 1440 0.619E-03 0.371E-03
DAV: 11 -0.499584472843E+03 -0.24852E-04 -0.30281E-06 1504 0.477E-03 0.337E-03
DAV: 12 -0.499584499082E+03 -0.26239E-04 -0.44591E-06 1504 0.497E-03 0.177E-03
DAV: 13 -0.499584514618E+03 -0.15536E-04 -0.93280E-07 1504 0.205E-03 0.161E-03
DAV: 14 -0.499584526571E+03 -0.11954E-04 -0.56649E-07 1440 0.109E-03 0.133E-03
DAV: 15 -0.499584534885E+03 -0.83136E-05 -0.37351E-07 1408 0.111E-03
18 F= -.50498833E+03 E0= -.50498833E+03 d E =-.145513E-01
curvature: 41.67 expect dE= 0.895E+01 dE for cont linesearch 0.238E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6065 next Energy= -505.015784 (dE=-0.420E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499442255194E+03 0.14227E+00 -0.80348E+01 1792 0.178E+01 0.242E+00
DAV: 2 -0.499624704023E+03 -0.18245E+00 -0.19742E+00 2208 0.251E+00 0.104E+00
DAV: 3 -0.499615589305E+03 0.91147E-02 -0.48117E-02 2208 0.467E-01 0.655E-01
DAV: 4 -0.499611974504E+03 0.36148E-02 -0.27879E-02 2176 0.367E-01 0.279E-01
DAV: 5 -0.499611789621E+03 0.18488E-03 -0.53842E-03 2304 0.172E-01 0.137E-01
DAV: 6 -0.499611863141E+03 -0.73520E-04 -0.78696E-04 2176 0.575E-02 0.576E-02
DAV: 7 -0.499611883661E+03 -0.20520E-04 -0.82745E-05 2176 0.249E-02 0.273E-02
DAV: 8 -0.499611923328E+03 -0.39667E-04 -0.32909E-05 2144 0.135E-02 0.109E-02
DAV: 9 -0.499611946327E+03 -0.23000E-04 -0.67976E-06 1664 0.677E-03 0.430E-03
DAV: 10 -0.499611976383E+03 -0.30056E-04 -0.42273E-06 1504 0.446E-03 0.276E-03
DAV: 11 -0.499612002628E+03 -0.26244E-04 -0.25782E-06 1600 0.339E-03 0.251E-03
DAV: 12 -0.499612020015E+03 -0.17388E-04 -0.15717E-06 1536 0.293E-03 0.992E-04
DAV: 13 -0.499612037033E+03 -0.17018E-04 -0.14453E-06 1504 0.189E-03 0.102E-03
DAV: 14 -0.499612049278E+03 -0.12245E-04 -0.93050E-07 1536 0.127E-03 0.992E-04
DAV: 15 -0.499612053898E+03 -0.46198E-05 -0.38422E-07 1536 0.815E-04
19 F= -.50501622E+03 E0= -.50501622E+03 d E =-.424375E-01
curvature: -0.34 expect dE=-0.331E-01 dE for cont linesearch -0.357E-05
trial: gam= 0.27259 g(F)= 0.980E-01 g(S)= 0.000E+00 ort = 0.568E-02 (trialstep = 0.160E+00)
search vector abs. value= 0.328E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499622127225E+03 -0.10078E-01 -0.11179E+00 1792 0.228E+00 0.533E-01
DAV: 2 -0.499624611243E+03 -0.24840E-02 -0.30056E-02 2176 0.358E-01 0.248E-01
DAV: 3 -0.499624382227E+03 0.22902E-03 -0.11163E-03 2144 0.876E-02 0.123E-01
DAV: 4 -0.499624345606E+03 0.36621E-04 -0.35712E-04 2176 0.468E-02 0.410E-02
DAV: 5 -0.499624348378E+03 -0.27728E-05 -0.64229E-05 2240 0.207E-02
20 F= -.50502887E+03 E0= -.50502887E+03 d E =-.126498E-01
trial-energy change: -0.012650 1 .order -0.012651 -0.015974 -0.009328
step: 0.3857(harm= 0.3857) dis= 0.00781 next Energy= -505.035418 (dE=-0.192E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499625977277E+03 -0.16317E-02 -0.22017E+00 1792 0.320E+00 0.745E-01
DAV: 2 -0.499630908543E+03 -0.49313E-02 -0.59419E-02 2144 0.503E-01 0.346E-01
DAV: 3 -0.499630464768E+03 0.44378E-03 -0.21827E-03 2208 0.122E-01 0.170E-01
DAV: 4 -0.499630391847E+03 0.72921E-04 -0.69076E-04 2240 0.651E-02 0.576E-02
DAV: 5 -0.499630396557E+03 -0.47098E-05 -0.12345E-04 2272 0.289E-02 0.199E-02
DAV: 6 -0.499630398441E+03 -0.18846E-05 -0.17671E-05 2176 0.104E-02
21 F= -.50503540E+03 E0= -.50503540E+03 d E =-.191771E-01
curvature: -0.64 expect dE=-0.261E-01 dE for cont linesearch -0.133E-07
trial: gam= 0.42036 g(F)= 0.410E-01 g(S)= 0.000E+00 ort =-0.828E-04 (trialstep = 0.205E+00)
search vector abs. value= 0.989E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499635894145E+03 -0.54976E-02 -0.53841E-01 1920 0.167E+00 0.432E-01
DAV: 2 -0.499637134008E+03 -0.12399E-02 -0.14344E-02 2176 0.254E-01 0.158E-01
DAV: 3 -0.499637007579E+03 0.12643E-03 -0.42882E-04 2208 0.569E-02 0.685E-02
DAV: 4 -0.499636988018E+03 0.19562E-04 -0.15573E-04 2240 0.336E-02 0.256E-02
DAV: 5 -0.499636987681E+03 0.33662E-06 -0.28351E-05 2016 0.143E-02
22 F= -.50504207E+03 E0= -.50504207E+03 d E =-.667075E-02
trial-energy change: -0.006671 1 .order -0.006670 -0.008415 -0.004924
step: 0.4953(harm= 0.4953) dis= 0.00525 next Energy= -505.045539 (dE=-0.101E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499638199444E+03 -0.12114E-02 -0.10699E+00 1792 0.235E+00 0.609E-01
DAV: 2 -0.499640662597E+03 -0.24632E-02 -0.28505E-02 2176 0.359E-01 0.223E-01
DAV: 3 -0.499640403434E+03 0.25916E-03 -0.84290E-04 2176 0.804E-02 0.961E-02
DAV: 4 -0.499640359368E+03 0.44067E-04 -0.30876E-04 2240 0.479E-02 0.362E-02
DAV: 5 -0.499640357604E+03 0.17638E-05 -0.60060E-05 2176 0.210E-02
23 F= -.50504554E+03 E0= -.50504554E+03 d E =-.101457E-01
curvature: -0.60 expect dE=-0.231E-01 dE for cont linesearch -0.172E-06
trial: gam= 0.92650 g(F)= 0.387E-01 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.124E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499646178571E+03 -0.58192E-02 -0.62547E-01 1792 0.178E+00 0.310E-01
DAV: 2 -0.499647440839E+03 -0.12623E-02 -0.14431E-02 2272 0.251E-01 0.104E-01
DAV: 3 -0.499647312076E+03 0.12876E-03 -0.30099E-04 2208 0.507E-02 0.507E-02
DAV: 4 -0.499647280392E+03 0.31684E-04 -0.16132E-04 2240 0.324E-02 0.176E-02
DAV: 5 -0.499647278278E+03 0.21136E-05 -0.25602E-05 2048 0.156E-02
24 F= -.50505214E+03 E0= -.50505214E+03 d E =-.660021E-02
trial-energy change: -0.006600 1 .order -0.006628 -0.008165 -0.005091
step: 0.5589(harm= 0.5589) dis= 0.00640 next Energy= -505.056389 (dE=-0.108E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499648954856E+03 -0.16745E-02 -0.17155E+00 1792 0.295E+00 0.513E-01
DAV: 2 -0.499652396798E+03 -0.34419E-02 -0.39477E-02 2272 0.416E-01 0.175E-01
DAV: 3 -0.499652040804E+03 0.35599E-03 -0.84702E-04 2272 0.843E-02 0.847E-02
DAV: 4 -0.499651952794E+03 0.88011E-04 -0.41647E-04 2176 0.522E-02 0.281E-02
DAV: 5 -0.499651947165E+03 0.56287E-05 -0.63153E-05 2080 0.247E-02
25 F= -.50505625E+03 E0= -.50505625E+03 d E =-.107081E-01
curvature: -0.89 expect dE=-0.167E-01 dE for cont linesearch -0.549E-07
trial: gam= 0.49574 g(F)= 0.187E-01 g(S)= 0.000E+00 ort =-0.873E-04 (trialstep = 0.280E+00)
search vector abs. value= 0.491E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499655477721E+03 -0.35249E-02 -0.47782E-01 1856 0.161E+00 0.371E-01
DAV: 2 -0.499656450132E+03 -0.97241E-03 -0.11931E-02 2176 0.242E-01 0.158E-01
DAV: 3 -0.499656342733E+03 0.10740E-03 -0.44619E-04 2176 0.602E-02 0.537E-02
DAV: 4 -0.499656338485E+03 0.42479E-05 -0.11299E-04 2176 0.268E-02 0.252E-02
DAV: 5 -0.499656339455E+03 -0.97013E-06 -0.17294E-05 1632 0.124E-02
26 F= -.50506019E+03 E0= -.50506019E+03 d E =-.393656E-02
trial-energy change: -0.003937 1 .order -0.003918 -0.005234 -0.002602
step: 0.5569(harm= 0.5569) dis= 0.00394 next Energy= -505.061456 (dE=-0.520E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499657269649E+03 -0.93116E-03 -0.46761E-01 1792 0.159E+00 0.365E-01
DAV: 2 -0.499658212245E+03 -0.94260E-03 -0.11681E-02 2176 0.240E-01 0.155E-01
DAV: 3 -0.499658101661E+03 0.11058E-03 -0.43293E-04 2176 0.594E-02 0.533E-02
DAV: 4 -0.499658093218E+03 0.84428E-05 -0.11408E-04 2208 0.272E-02 0.248E-02
DAV: 5 -0.499658091678E+03 0.15401E-05 -0.17921E-05 1600 0.129E-02
27 F= -.50506148E+03 E0= -.50506148E+03 d E =-.523233E-02
curvature: -0.73 expect dE=-0.111E-01 dE for cont linesearch -0.703E-08
trial: gam= 0.79802 g(F)= 0.152E-01 g(S)= 0.000E+00 ort =-0.217E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.465E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499660726369E+03 -0.26332E-02 -0.55502E-01 1792 0.172E+00 0.338E-01
DAV: 2 -0.499661904580E+03 -0.11782E-02 -0.14394E-02 2176 0.261E-01 0.139E-01
DAV: 3 -0.499661774723E+03 0.12986E-03 -0.44728E-04 2176 0.601E-02 0.625E-02
DAV: 4 -0.499661750482E+03 0.24241E-04 -0.17676E-04 2208 0.345E-02 0.263E-02
DAV: 5 -0.499661745075E+03 0.54071E-05 -0.46454E-05 2176 0.207E-02
28 F= -.50506510E+03 E0= -.50506510E+03 d E =-.361233E-02
trial-energy change: -0.003612 1 .order -0.003628 -0.005101 -0.002156
step: 0.5810(harm= 0.5810) dis= 0.00405 next Energy= -505.065901 (dE=-0.442E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499661994376E+03 -0.24389E-03 -0.29739E-01 1920 0.126E+00 0.250E-01
DAV: 2 -0.499662628235E+03 -0.63386E-03 -0.77069E-03 2144 0.191E-01 0.103E-01
DAV: 3 -0.499662558445E+03 0.69790E-04 -0.23646E-04 2144 0.441E-02 0.462E-02
DAV: 4 -0.499662544338E+03 0.14107E-04 -0.92817E-05 2112 0.259E-02 0.194E-02
DAV: 5 -0.499662541358E+03 0.29802E-05 -0.24067E-05 1664 0.160E-02
29 F= -.50506586E+03 E0= -.50506586E+03 d E =-.437723E-02
curvature: -0.89 expect dE=-0.172E-01 dE for cont linesearch -0.149E-06
trial: gam= 1.27405 g(F)= 0.194E-01 g(S)= 0.000E+00 ort =-0.883E-04 (trialstep = 0.189E+00)
search vector abs. value= 0.945E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499664959221E+03 -0.24149E-02 -0.37033E-01 1856 0.138E+00 0.166E-01
DAV: 2 -0.499665653980E+03 -0.69476E-03 -0.81449E-03 2240 0.187E-01 0.828E-02
DAV: 3 -0.499665591679E+03 0.62301E-04 -0.19119E-04 2304 0.374E-02 0.479E-02
DAV: 4 -0.499665582106E+03 0.95733E-05 -0.14422E-04 2176 0.290E-02 0.161E-02
DAV: 5 -0.499665582609E+03 -0.50303E-06 -0.23931E-05 2272 0.142E-02
30 F= -.50506915E+03 E0= -.50506915E+03 d E =-.328683E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003287 1 .order -0.003288 -0.003638 -0.002939
step: 0.7557(harm= 0.9824) dis= 0.00832 next Energy= -505.075320 (dE=-0.946E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499664950164E+03 0.63194E-03 -0.33325E+00 1792 0.413E+00 0.496E-01
DAV: 2 -0.499671176572E+03 -0.62264E-02 -0.73544E-02 2304 0.563E-01 0.250E-01
DAV: 3 -0.499670596000E+03 0.58057E-03 -0.17624E-03 2336 0.113E-01 0.145E-01
DAV: 4 -0.499670476934E+03 0.11907E-03 -0.13169E-03 2176 0.882E-02 0.495E-02
DAV: 5 -0.499670471142E+03 0.57915E-05 -0.21903E-04 2304 0.428E-02 0.211E-02
DAV: 6 -0.499670476127E+03 -0.49850E-05 -0.36311E-05 2144 0.138E-02
31 F= -.50507477E+03 E0= -.50507477E+03 d E =-.890506E-02
curvature: -2.21 expect dE=-0.434E-01 dE for cont linesearch -0.406E-03
ZBRENT: extrapolating
opt : 0.9630 next Energy= -505.075198 (dE=-0.934E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499669932519E+03 0.53862E-03 -0.44671E-01 1792 0.151E+00 0.184E-01
DAV: 2 -0.499670774758E+03 -0.84224E-03 -0.98898E-03 2304 0.206E-01 0.909E-02
DAV: 3 -0.499670698796E+03 0.75962E-04 -0.23493E-04 2336 0.414E-02 0.526E-02
DAV: 4 -0.499670686170E+03 0.12626E-04 -0.17263E-04 2144 0.322E-02 0.179E-02
DAV: 5 -0.499670686266E+03 -0.96195E-07 -0.29194E-05 2240 0.157E-02
32 F= -.50507524E+03 E0= -.50507524E+03 d E =-.937538E-02
curvature: -2.35 expect dE=-0.705E-01 dE for cont linesearch -0.178E-05
trial: gam= 1.50734 g(F)= 0.300E-01 g(S)= 0.000E+00 ort = 0.268E-03 (trialstep = 0.132E+00)
search vector abs. value= 0.246E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499672995789E+03 -0.23096E-02 -0.52297E-01 1792 0.164E+00 0.230E-01
DAV: 2 -0.499674004619E+03 -0.10088E-02 -0.11830E-02 2272 0.229E-01 0.111E-01
DAV: 3 -0.499673911298E+03 0.93321E-04 -0.28164E-04 2272 0.455E-02 0.583E-02
DAV: 4 -0.499673894298E+03 0.17000E-04 -0.17148E-04 2176 0.325E-02 0.201E-02
DAV: 5 -0.499673894436E+03 -0.13832E-06 -0.30550E-05 2144 0.156E-02
33 F= -.50507878E+03 E0= -.50507878E+03 d E =-.354674E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003547 1 .order -0.003558 -0.004017 -0.003098
step: 0.5294(harm= 0.5784) dis= 0.01049 next Energy= -505.084015 (dE=-0.878E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499670029777E+03 0.38645E-02 -0.47074E+00 1792 0.492E+00 0.686E-01
DAV: 2 -0.499679045282E+03 -0.90155E-02 -0.10593E-01 2240 0.686E-01 0.334E-01
DAV: 3 -0.499678218796E+03 0.82649E-03 -0.25226E-03 2240 0.135E-01 0.177E-01
DAV: 4 -0.499678040146E+03 0.17865E-03 -0.16408E-03 2176 0.100E-01 0.621E-02
DAV: 5 -0.499678029459E+03 0.10687E-04 -0.29842E-04 2208 0.477E-02 0.253E-02
DAV: 6 -0.499678030657E+03 -0.11983E-05 -0.38930E-05 2144 0.153E-02
34 F= -.50508391E+03 E0= -.50508391E+03 d E =-.867645E-02
curvature: -2.31 expect dE=-0.463E-01 dE for cont linesearch -0.611E-04
trial: gam= 0.60172 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.255E-02 (trialstep = 0.212E+00)
search vector abs. value= 0.112E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499680328279E+03 -0.22988E-02 -0.63691E-01 1856 0.181E+00 0.261E-01
DAV: 2 -0.499681577189E+03 -0.12489E-02 -0.14339E-02 2304 0.254E-01 0.106E-01
DAV: 3 -0.499681465316E+03 0.11187E-03 -0.31170E-04 2304 0.495E-02 0.586E-02
DAV: 4 -0.499681445008E+03 0.20307E-04 -0.18798E-04 2080 0.348E-02 0.180E-02
DAV: 5 -0.499681447142E+03 -0.21331E-05 -0.29448E-05 2176 0.157E-02
35 F= -.50508766E+03 E0= -.50508766E+03 d E =-.374274E-02
trial-energy change: -0.003743 1 .order -0.003740 -0.004566 -0.002915
step: 0.5857(harm= 0.5857) dis= 0.00782 next Energy= -505.090227 (dE=-0.631E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499679911584E+03 0.15334E-02 -0.19812E+00 1792 0.319E+00 0.461E-01
DAV: 2 -0.499683779365E+03 -0.38678E-02 -0.44501E-02 2304 0.447E-01 0.189E-01
DAV: 3 -0.499683427723E+03 0.35164E-03 -0.97543E-04 2304 0.870E-02 0.104E-01
DAV: 4 -0.499683359188E+03 0.68535E-04 -0.58583E-04 2176 0.602E-02 0.321E-02
DAV: 5 -0.499683361901E+03 -0.27129E-05 -0.89487E-05 2272 0.268E-02
36 F= -.50509013E+03 E0= -.50509013E+03 d E =-.621780E-02
curvature: -1.52 expect dE=-0.334E-01 dE for cont linesearch -0.154E-05
trial: gam= 1.24394 g(F)= 0.220E-01 g(S)= 0.000E+00 ort =-0.337E-03 (trialstep = 0.165E+00)
search vector abs. value= 0.194E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499685156465E+03 -0.17973E-02 -0.63408E-01 1792 0.181E+00 0.210E-01
DAV: 2 -0.499686357525E+03 -0.12011E-02 -0.13727E-02 2240 0.249E-01 0.104E-01
DAV: 3 -0.499686271918E+03 0.85607E-04 -0.28813E-04 2240 0.455E-02 0.614E-02
DAV: 4 -0.499686257586E+03 0.14332E-04 -0.20578E-04 2048 0.346E-02 0.214E-02
DAV: 5 -0.499686258340E+03 -0.75387E-06 -0.38530E-05 2240 0.179E-02
37 F= -.50509324E+03 E0= -.50509324E+03 d E =-.310734E-02
trial-energy change: -0.003107 1 .order -0.003109 -0.003555 -0.002663
step: 0.6578(harm= 0.6578) dis= 0.01241 next Energy= -505.097215 (dE=-0.708E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499680063434E+03 0.61942E-02 -0.56534E+00 1792 0.540E+00 0.625E-01
DAV: 2 -0.499690654557E+03 -0.10591E-01 -0.12177E-01 2240 0.743E-01 0.312E-01
DAV: 3 -0.499689841752E+03 0.81281E-03 -0.25963E-03 2336 0.137E-01 0.183E-01
DAV: 4 -0.499689661563E+03 0.18019E-03 -0.18431E-03 2080 0.104E-01 0.635E-02
DAV: 5 -0.499689659573E+03 0.19898E-05 -0.34371E-04 2304 0.538E-02 0.235E-02
DAV: 6 -0.499689667131E+03 -0.75583E-05 -0.45606E-05 2080 0.155E-02
38 F= -.50509723E+03 E0= -.50509723E+03 d E =-.709654E-02
curvature: -2.97 expect dE=-0.469E-01 dE for cont linesearch -0.465E-06
trial: gam= 0.53517 g(F)= 0.158E-01 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.264E+00)
search vector abs. value= 0.713E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499691632281E+03 -0.19727E-02 -0.52967E-01 1856 0.167E+00 0.199E-01
DAV: 2 -0.499692744743E+03 -0.11125E-02 -0.12652E-02 2272 0.240E-01 0.107E-01
DAV: 3 -0.499692648798E+03 0.95945E-04 -0.29413E-04 2272 0.481E-02 0.611E-02
DAV: 4 -0.499692627890E+03 0.20908E-04 -0.21442E-04 2176 0.369E-02 0.208E-02
DAV: 5 -0.499692626063E+03 0.18266E-05 -0.45978E-05 2272 0.189E-02
39 F= -.50510027E+03 E0= -.50510027E+03 d E =-.304303E-02
trial-energy change: -0.003043 1 .order -0.003035 -0.004137 -0.001934
step: 0.4952(harm= 0.4952) dis= 0.00599 next Energy= -505.101112 (dE=-0.389E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499692628166E+03 -0.27662E-06 -0.40789E-01 1856 0.147E+00 0.175E-01
DAV: 2 -0.499693486310E+03 -0.85814E-03 -0.97541E-03 2208 0.211E-01 0.950E-02
DAV: 3 -0.499693409459E+03 0.76851E-04 -0.22728E-04 2304 0.424E-02 0.545E-02
DAV: 4 -0.499693390786E+03 0.18673E-04 -0.16992E-04 2112 0.331E-02 0.185E-02
DAV: 5 -0.499693388802E+03 0.19839E-05 -0.36874E-05 2272 0.171E-02
40 F= -.50510110E+03 E0= -.50510110E+03 d E =-.387181E-02
curvature: -1.12 expect dE=-0.108E-01 dE for cont linesearch -0.238E-06
trial: gam= 0.62665 g(F)= 0.962E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.375E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499694655450E+03 -0.12647E-02 -0.42086E-01 1856 0.146E+00 0.259E-01
DAV: 2 -0.499695548242E+03 -0.89279E-03 -0.10311E-02 2304 0.213E-01 0.103E-01
DAV: 3 -0.499695455302E+03 0.92940E-04 -0.27129E-04 2304 0.446E-02 0.499E-02
DAV: 4 -0.499695442850E+03 0.12452E-04 -0.12910E-04 2080 0.266E-02 0.178E-02
DAV: 5 -0.499695442925E+03 -0.75524E-07 -0.19996E-05 1888 0.134E-02
41 F= -.50510337E+03 E0= -.50510337E+03 d E =-.227224E-02
trial-energy change: -0.002272 1 .order -0.002281 -0.002958 -0.001605
step: 0.6778(harm= 0.6778) dis= 0.00715 next Energy= -505.104333 (dE=-0.323E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499695027638E+03 0.41521E-03 -0.59291E-01 1792 0.174E+00 0.307E-01
DAV: 2 -0.499696284027E+03 -0.12564E-02 -0.14505E-02 2304 0.252E-01 0.122E-01
DAV: 3 -0.499696152306E+03 0.13172E-03 -0.38195E-04 2304 0.530E-02 0.593E-02
DAV: 4 -0.499696134485E+03 0.17821E-04 -0.18102E-04 2144 0.317E-02 0.212E-02
DAV: 5 -0.499696134555E+03 -0.69784E-07 -0.29581E-05 2144 0.160E-02
42 F= -.50510431E+03 E0= -.50510431E+03 d E =-.321516E-02
curvature: -1.33 expect dE=-0.223E-01 dE for cont linesearch -0.118E-07
trial: gam= 1.72395 g(F)= 0.168E-01 g(S)= 0.000E+00 ort = 0.183E-04 (trialstep = 0.112E+00)
search vector abs. value= 0.128E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499697346821E+03 -0.12123E-02 -0.17783E-01 1856 0.943E-01 0.143E-01
DAV: 2 -0.499697707393E+03 -0.36057E-03 -0.41709E-03 2208 0.134E-01 0.596E-02
DAV: 3 -0.499697680403E+03 0.26991E-04 -0.10440E-04 2240 0.267E-02 0.323E-02
DAV: 4 -0.499697678204E+03 0.21981E-05 -0.53222E-05 2112 0.165E-02
43 F= -.50510607E+03 E0= -.50510607E+03 d E =-.175663E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001757 1 .order -0.001732 -0.001885 -0.001579
step: 0.4483(harm= 0.6908) dis= 0.00906 next Energy= -505.110124 (dE=-0.581E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499697924455E+03 -0.24405E-03 -0.16024E+00 1792 0.283E+00 0.428E-01
DAV: 2 -0.499701151207E+03 -0.32268E-02 -0.37615E-02 2240 0.402E-01 0.182E-01
DAV: 3 -0.499700884533E+03 0.26667E-03 -0.99660E-04 2272 0.820E-02 0.976E-02
DAV: 4 -0.499700850576E+03 0.33957E-04 -0.46390E-04 2176 0.490E-02 0.373E-02
DAV: 5 -0.499700852151E+03 -0.15755E-05 -0.97854E-05 2336 0.285E-02
44 F= -.50510987E+03 E0= -.50510987E+03 d E =-.555508E-02
curvature: -2.17 expect dE=-0.206E-01 dE for cont linesearch -0.111E-02
ZBRENT: increasing intervall
opt : 1.1208 next Energy= -505.111304 (dE=-0.699E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499689058806E+03 0.11792E-01 -0.63981E+00 1792 0.565E+00 0.852E-01
DAV: 2 -0.499701862014E+03 -0.12803E-01 -0.14874E-01 2240 0.800E-01 0.360E-01
DAV: 3 -0.499700839598E+03 0.10224E-02 -0.37589E-03 2304 0.160E-01 0.194E-01
DAV: 4 -0.499700698366E+03 0.14123E-03 -0.19102E-03 2176 0.990E-02 0.753E-02
DAV: 5 -0.499700696925E+03 0.14419E-05 -0.44272E-04 2368 0.592E-02 0.270E-02
DAV: 6 -0.499700700532E+03 -0.36070E-05 -0.64921E-05 2240 0.186E-02
45 F= -.50511091E+03 E0= -.50511091E+03 d E =-.659366E-02
curvature: -2.79 expect dE=-0.105E+00 dE for cont linesearch -0.554E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8630 next Energy= -505.111558 (dE=-0.724E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499700081842E+03 0.61508E-03 -0.93857E-01 1856 0.217E+00 0.321E-01
DAV: 2 -0.499701964729E+03 -0.18829E-02 -0.22180E-02 2208 0.309E-01 0.140E-01
DAV: 3 -0.499701801583E+03 0.16315E-03 -0.59473E-04 2304 0.634E-02 0.750E-02
DAV: 4 -0.499701779540E+03 0.22043E-04 -0.28781E-04 2176 0.385E-02 0.283E-02
DAV: 5 -0.499701780661E+03 -0.11213E-05 -0.56951E-05 2304 0.218E-02
46 F= -.50511154E+03 E0= -.50511154E+03 d E =-.722609E-02
curvature: -3.28 expect dE=-0.694E-01 dE for cont linesearch -0.715E-07
trial: gam= 1.27777 g(F)= 0.212E-01 g(S)= 0.000E+00 ort =-0.529E-04 (trialstep = 0.146E+00)
search vector abs. value= 0.230E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499703176694E+03 -0.13972E-02 -0.52234E-01 1856 0.159E+00 0.194E-01
DAV: 2 -0.499704218747E+03 -0.10421E-02 -0.12037E-02 2272 0.223E-01 0.100E-01
DAV: 3 -0.499704129201E+03 0.89546E-04 -0.28026E-04 2272 0.436E-02 0.561E-02
DAV: 4 -0.499704111259E+03 0.17942E-04 -0.23832E-04 2080 0.369E-02 0.198E-02
DAV: 5 -0.499704108375E+03 0.28840E-05 -0.43627E-05 2304 0.174E-02
47 F= -.50511423E+03 E0= -.50511423E+03 d E =-.269369E-02
trial-energy change: -0.002694 1 .order -0.002688 -0.003080 -0.002296
step: 0.5732(harm= 0.5732) dis= 0.01562 next Energy= -505.117588 (dE=-0.605E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499698238629E+03 0.58726E-02 -0.44632E+00 1792 0.466E+00 0.573E-01
DAV: 2 -0.499707111125E+03 -0.88725E-02 -0.10131E-01 2240 0.648E-01 0.285E-01
DAV: 3 -0.499706425931E+03 0.68519E-03 -0.22959E-03 2240 0.126E-01 0.161E-01
DAV: 4 -0.499706280073E+03 0.14586E-03 -0.22231E-03 2080 0.112E-01 0.626E-02
DAV: 5 -0.499706243557E+03 0.36516E-04 -0.41649E-04 2304 0.520E-02 0.304E-02
DAV: 6 -0.499706239936E+03 0.36210E-05 -0.84072E-05 2048 0.194E-02
48 F= -.50511739E+03 E0= -.50511739E+03 d E =-.584564E-02
curvature: -3.13 expect dE=-0.672E-01 dE for cont linesearch -0.111E-04
trial: gam= 1.05834 g(F)= 0.215E-01 g(S)= 0.000E+00 ort =-0.905E-03 (trialstep = 0.192E+00)
search vector abs. value= 0.278E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499707290143E+03 -0.10466E-02 -0.10991E+00 1856 0.229E+00 0.282E-01
DAV: 2 -0.499709456416E+03 -0.21663E-02 -0.24359E-02 2144 0.315E-01 0.136E-01
DAV: 3 -0.499709296027E+03 0.16039E-03 -0.52942E-04 2304 0.599E-02 0.776E-02
DAV: 4 -0.499709258813E+03 0.37215E-04 -0.53530E-04 2080 0.555E-02 0.319E-02
DAV: 5 -0.499709250116E+03 0.86971E-05 -0.11095E-04 2304 0.264E-02 0.153E-02
DAV: 6 -0.499709250357E+03 -0.24105E-06 -0.19681E-05 2048 0.933E-03
49 F= -.50512086E+03 E0= -.50512086E+03 d E =-.347812E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003478 1 .order -0.003464 -0.003940 -0.002987
step: 0.7681(harm= 0.7944) dis= 0.02472 next Energy= -505.125535 (dE=-0.815E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499695303466E+03 0.13947E-01 -0.98713E+00 1792 0.686E+00 0.836E-01
DAV: 2 -0.499714548327E+03 -0.19245E-01 -0.21711E-01 2240 0.940E-01 0.411E-01
DAV: 3 -0.499713004294E+03 0.15440E-02 -0.46772E-03 2272 0.177E-01 0.231E-01
DAV: 4 -0.499712657570E+03 0.34672E-03 -0.41534E-03 2112 0.154E-01 0.869E-02
DAV: 5 -0.499712604327E+03 0.53244E-04 -0.87560E-04 2272 0.760E-02 0.374E-02
DAV: 6 -0.499712605954E+03 -0.16272E-05 -0.11410E-04 2144 0.224E-02 0.218E-02
DAV: 7 -0.499712601872E+03 0.40823E-05 -0.78553E-06 1472 0.111E-02
50 F= -.50512558E+03 E0= -.50512558E+03 d E =-.819404E-02
curvature: -5.36 expect dE=-0.168E+00 dE for cont linesearch -0.102E-04
trial: gam= 1.31879 g(F)= 0.314E-01 g(S)= 0.000E+00 ort = 0.726E-03 (trialstep = 0.165E+00)
search vector abs. value= 0.516E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499714473817E+03 -0.18679E-02 -0.14292E+00 1792 0.261E+00 0.301E-01
DAV: 2 -0.499717186109E+03 -0.27123E-02 -0.31084E-02 2208 0.360E-01 0.157E-01
DAV: 3 -0.499717005517E+03 0.18059E-03 -0.72132E-04 2272 0.698E-02 0.908E-02
DAV: 4 -0.499716972561E+03 0.32956E-04 -0.55989E-04 2080 0.536E-02 0.361E-02
DAV: 5 -0.499716966536E+03 0.60247E-05 -0.10999E-04 2304 0.282E-02 0.139E-02
DAV: 6 -0.499716970392E+03 -0.38562E-05 -0.18039E-05 2016 0.947E-03
51 F= -.50513036E+03 E0= -.50513036E+03 d E =-.477585E-02
trial-energy change: -0.004776 1 .order -0.004722 -0.005342 -0.004102
step: 0.4770(harm= 0.7116) dis= 0.02205 next Energy= -505.134586 (dE=-0.901E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499713009899E+03 0.39566E-02 -0.50762E+00 1792 0.492E+00 0.568E-01
DAV: 2 -0.499722666309E+03 -0.96564E-02 -0.11053E-01 2240 0.677E-01 0.298E-01
DAV: 3 -0.499721989220E+03 0.67709E-03 -0.25403E-03 2240 0.131E-01 0.171E-01
DAV: 4 -0.499721865748E+03 0.12347E-03 -0.17184E-03 2144 0.938E-02 0.644E-02
DAV: 5 -0.499721853732E+03 0.12016E-04 -0.34328E-04 2272 0.518E-02 0.226E-02
DAV: 6 -0.499721860721E+03 -0.69889E-05 -0.47844E-05 2080 0.156E-02
52 F= -.50513606E+03 E0= -.50513606E+03 d E =-.104775E-01
curvature: -4.63 expect dE=-0.666E-01 dE for cont linesearch -0.110E-02
ZBRENT: increasing intervall
opt : 1.1004 next Energy= -505.134410 (dE=-0.883E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499683632497E+03 0.38221E-01 -0.20248E+01 1792 0.983E+00 0.113E+00
DAV: 2 -0.499721918041E+03 -0.38286E-01 -0.43850E-01 2272 0.135E+00 0.595E-01
DAV: 3 -0.499719229653E+03 0.26884E-02 -0.10079E-02 2240 0.260E-01 0.342E-01
DAV: 4 -0.499718698876E+03 0.53078E-03 -0.66923E-03 2144 0.185E-01 0.129E-01
DAV: 5 -0.499718653596E+03 0.45280E-04 -0.13579E-03 2304 0.103E-01 0.447E-02
DAV: 6 -0.499718680136E+03 -0.26539E-04 -0.18390E-04 2144 0.308E-02 0.292E-02
DAV: 7 -0.499718677086E+03 0.30500E-05 -0.19962E-05 1824 0.120E-02
53 F= -.50513479E+03 E0= -.50513479E+03 d E =-.920522E-02
curvature: 6.91 expect dE= 0.547E+00 dE for cont linesearch 0.320E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7375 next Energy= -505.137502 (dE=-0.119E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499710531190E+03 0.81489E-02 -0.68428E+00 1792 0.571E+00 0.670E-01
DAV: 2 -0.499723767251E+03 -0.13236E-01 -0.15233E-01 2240 0.790E-01 0.353E-01
DAV: 3 -0.499722801020E+03 0.96623E-03 -0.35995E-03 2240 0.156E-01 0.201E-01
DAV: 4 -0.499722638769E+03 0.16225E-03 -0.25046E-03 2144 0.112E-01 0.777E-02
DAV: 5 -0.499722621440E+03 0.17329E-04 -0.48490E-04 2304 0.612E-02 0.291E-02
DAV: 6 -0.499722634019E+03 -0.12579E-04 -0.69446E-05 2144 0.184E-02 0.170E-02
DAV: 7 -0.499722633930E+03 0.89072E-07 -0.66373E-06 1568 0.694E-03
54 F= -.50513757E+03 E0= -.50513757E+03 d E =-.119937E-01
curvature: -3.12 expect dE=-0.922E-01 dE for cont linesearch -0.199E-06
trial: gam= 1.07719 g(F)= 0.295E-01 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.629E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499721604844E+03 0.10292E-02 -0.32455E+00 1792 0.391E+00 0.508E-01
DAV: 2 -0.499727839895E+03 -0.62351E-02 -0.70076E-02 2208 0.529E-01 0.230E-01
DAV: 3 -0.499727400096E+03 0.43980E-03 -0.15214E-03 2208 0.978E-02 0.132E-01
DAV: 4 -0.499727336773E+03 0.63323E-04 -0.13575E-03 2112 0.820E-02 0.516E-02
DAV: 5 -0.499727317820E+03 0.18953E-04 -0.28744E-04 2240 0.426E-02 0.203E-02
DAV: 6 -0.499727323726E+03 -0.59061E-05 -0.40957E-05 2144 0.129E-02
55 F= -.50514307E+03 E0= -.50514307E+03 d E =-.549885E-02
trial-energy change: -0.005499 1 .order -0.005453 -0.006825 -0.004082
step: 0.5092(harm= 0.5712) dis= 0.02768 next Energy= -505.145640 (dE=-0.807E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499720786376E+03 0.65314E-02 -0.48081E+00 1792 0.476E+00 0.621E-01
DAV: 2 -0.499730041131E+03 -0.92548E-02 -0.10385E-01 2208 0.645E-01 0.280E-01
DAV: 3 -0.499729389976E+03 0.65116E-03 -0.22460E-03 2208 0.119E-01 0.160E-01
DAV: 4 -0.499729294372E+03 0.95604E-04 -0.19923E-03 2112 0.996E-02 0.628E-02
DAV: 5 -0.499729267147E+03 0.27225E-04 -0.42138E-04 2272 0.518E-02 0.247E-02
DAV: 6 -0.499729276063E+03 -0.89155E-05 -0.60398E-05 2048 0.158E-02
56 F= -.50514614E+03 E0= -.50514614E+03 d E =-.856292E-02
curvature: -5.84 expect dE=-0.161E+00 dE for cont linesearch -0.101E-03
trial: gam= 0.78570 g(F)= 0.275E-01 g(S)= 0.000E+00 ort = 0.329E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.421E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499729890166E+03 -0.62302E-03 -0.32032E+00 1792 0.389E+00 0.477E-01
DAV: 2 -0.499736008591E+03 -0.61184E-02 -0.68584E-02 2208 0.533E-01 0.252E-01
DAV: 3 -0.499735551973E+03 0.45662E-03 -0.15106E-03 2208 0.103E-01 0.137E-01
DAV: 4 -0.499735484710E+03 0.67263E-04 -0.12481E-03 2176 0.800E-02 0.516E-02
DAV: 5 -0.499735470069E+03 0.14641E-04 -0.27486E-04 2432 0.425E-02 0.196E-02
DAV: 6 -0.499735474529E+03 -0.44597E-05 -0.34182E-05 2176 0.124E-02
57 F= -.50515343E+03 E0= -.50515343E+03 d E =-.729576E-02
trial-energy change: -0.007296 1 .order -0.007208 -0.008593 -0.005822
step: 0.6951(harm= 0.8852) dis= 0.03391 next Energy= -505.157868 (dE=-0.117E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499727899911E+03 0.75702E-02 -0.65746E+00 1792 0.557E+00 0.684E-01
DAV: 2 -0.499740371771E+03 -0.12472E-01 -0.14030E-01 2208 0.764E-01 0.362E-01
DAV: 3 -0.499739412162E+03 0.95961E-03 -0.31084E-03 2272 0.148E-01 0.197E-01
DAV: 4 -0.499739256649E+03 0.15551E-03 -0.25709E-03 2176 0.115E-01 0.737E-02
DAV: 5 -0.499739224450E+03 0.32199E-04 -0.56630E-04 2432 0.610E-02 0.279E-02
DAV: 6 -0.499739232503E+03 -0.80527E-05 -0.69910E-05 2080 0.179E-02
58 F= -.50515896E+03 E0= -.50515896E+03 d E =-.128254E-01
curvature: -5.57 expect dE=-0.212E+00 dE for cont linesearch -0.484E-03
ZBRENT: extrapolating
opt : 0.8679 next Energy= -505.159485 (dE=-0.133E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499736956150E+03 0.22683E-02 -0.11703E+00 1792 0.235E+00 0.289E-01
DAV: 2 -0.499739185192E+03 -0.22290E-02 -0.25019E-02 2176 0.322E-01 0.153E-01
DAV: 3 -0.499739015073E+03 0.17012E-03 -0.54882E-04 2240 0.623E-02 0.837E-02
DAV: 4 -0.499738986516E+03 0.28557E-04 -0.45169E-04 2080 0.487E-02 0.312E-02
DAV: 5 -0.499738981161E+03 0.53546E-05 -0.10096E-04 2400 0.259E-02 0.121E-02
DAV: 6 -0.499738982666E+03 -0.15051E-05 -0.12307E-05 1856 0.792E-03
59 F= -.50515953E+03 E0= -.50515953E+03 d E =-.133942E-01
curvature: -6.01 expect dE=-0.363E+00 dE for cont linesearch -0.431E-06
trial: gam= 2.38495 g(F)= 0.604E-01 g(S)= 0.000E+00 ort = 0.174E-03 (trialstep = 0.689E-01)
search vector abs. value= 0.245E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499740480538E+03 -0.14994E-02 -0.10582E+00 1792 0.220E+00 0.229E-01
DAV: 2 -0.499742430305E+03 -0.19498E-02 -0.21894E-02 2208 0.291E-01 0.132E-01
DAV: 3 -0.499742296009E+03 0.13430E-03 -0.43130E-04 2272 0.525E-02 0.807E-02
DAV: 4 -0.499742268538E+03 0.27471E-04 -0.62457E-04 2080 0.580E-02 0.321E-02
DAV: 5 -0.499742256708E+03 0.11831E-04 -0.11725E-04 2272 0.265E-02 0.171E-02
DAV: 6 -0.499742255005E+03 0.17029E-05 -0.29112E-05 1952 0.117E-02
60 F= -.50516356E+03 E0= -.50516356E+03 d E =-.402406E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004024 1 .order -0.004027 -0.004189 -0.003865
step: 0.2756(harm= 0.8909) dis= 0.03391 next Energy= -505.186609 (dE=-0.271E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499733935879E+03 0.83208E-02 -0.94963E+00 1792 0.658E+00 0.684E-01
DAV: 2 -0.499751381936E+03 -0.17446E-01 -0.19607E-01 2272 0.872E-01 0.397E-01
DAV: 3 -0.499750088239E+03 0.12937E-02 -0.37857E-03 2272 0.156E-01 0.241E-01
DAV: 4 -0.499749800413E+03 0.28783E-03 -0.49800E-03 2048 0.163E-01 0.874E-02
DAV: 5 -0.499749719471E+03 0.80942E-04 -0.95988E-04 2304 0.778E-02 0.422E-02
DAV: 6 -0.499749715271E+03 0.42008E-05 -0.17787E-04 2144 0.291E-02 0.222E-02
DAV: 7 -0.499749709349E+03 0.59215E-05 -0.12328E-05 1952 0.119E-02
61 F= -.50517349E+03 E0= -.50517349E+03 d E =-.139617E-01
curvature: -7.91 expect dE=-0.365E+00 dE for cont linesearch -0.534E-02
ZBRENT: increasing intervall
opt : 0.6891 next Energy= -505.183981 (dE=-0.245E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499690792449E+03 0.58923E-01 -0.37767E+01 1792 0.132E+01 0.136E+00
DAV: 2 -0.499759685232E+03 -0.68893E-01 -0.77784E-01 2272 0.174E+00 0.792E-01
DAV: 3 -0.499754453025E+03 0.52322E-02 -0.15173E-02 2368 0.311E-01 0.482E-01
DAV: 4 -0.499753076580E+03 0.13764E-02 -0.19162E-02 2080 0.322E-01 0.173E-01
DAV: 5 -0.499752784328E+03 0.29225E-03 -0.37585E-03 2304 0.155E-01 0.801E-02
DAV: 6 -0.499752773362E+03 0.10966E-04 -0.65146E-04 2144 0.563E-02 0.431E-02
DAV: 7 -0.499752747926E+03 0.25436E-04 -0.44035E-05 2144 0.238E-02 0.225E-02
DAV: 8 -0.499752735802E+03 0.12124E-04 -0.28326E-05 2080 0.221E-02 0.699E-03
DAV: 9 -0.499752734802E+03 0.10000E-05 -0.13005E-05 1728 0.120E-02
62 F= -.50518241E+03 E0= -.50518241E+03 d E =-.228792E-01
curvature: -15.52 expect dE=-0.124E+01 dE for cont linesearch -0.690E-05
trial: gam= 0.87306 g(F)= 0.797E-01 g(S)= 0.000E+00 ort = 0.104E-02 (trialstep = 0.193E+00)
search vector abs. value= 0.195E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499751829810E+03 0.90599E-03 -0.68298E+00 1792 0.562E+00 0.623E-01
DAV: 2 -0.499764110011E+03 -0.12280E-01 -0.14313E-01 2208 0.761E-01 0.363E-01
DAV: 3 -0.499763276408E+03 0.83360E-03 -0.30867E-03 2240 0.140E-01 0.230E-01
DAV: 4 -0.499763003725E+03 0.27268E-03 -0.34867E-03 2048 0.137E-01 0.814E-02
DAV: 5 -0.499762953047E+03 0.50678E-04 -0.66763E-04 2272 0.652E-02 0.381E-02
DAV: 6 -0.499762953188E+03 -0.14049E-06 -0.13508E-04 2048 0.262E-02 0.172E-02
DAV: 7 -0.499762949731E+03 0.34567E-05 -0.10947E-05 2016 0.114E-02
63 F= -.50519504E+03 E0= -.50519504E+03 d E =-.126312E-01
trial-energy change: -0.012631 1 .order -0.012628 -0.015555 -0.009701
step: 0.5127(harm= 0.5127) dis= 0.05926 next Energy= -505.203077 (dE=-0.207E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499736189548E+03 0.26764E-01 -0.18685E+01 1792 0.932E+00 0.103E+00
DAV: 2 -0.499769698064E+03 -0.33509E-01 -0.39025E-01 2208 0.126E+00 0.604E-01
DAV: 3 -0.499767420172E+03 0.22779E-02 -0.84832E-03 2272 0.232E-01 0.385E-01
DAV: 4 -0.499766629453E+03 0.79072E-03 -0.95050E-03 2144 0.226E-01 0.138E-01
DAV: 5 -0.499766491382E+03 0.13807E-03 -0.18229E-03 2304 0.108E-01 0.631E-02
DAV: 6 -0.499766495487E+03 -0.41044E-05 -0.36379E-04 2048 0.425E-02 0.281E-02
DAV: 7 -0.499766486401E+03 0.90858E-05 -0.30572E-05 2144 0.179E-02
64 F= -.50520287E+03 E0= -.50520287E+03 d E =-.204621E-01
curvature: -6.21 expect dE=-0.322E+00 dE for cont linesearch -0.208E-05
trial: gam= 0.56722 g(F)= 0.518E-01 g(S)= 0.000E+00 ort =-0.808E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.679E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499768044191E+03 -0.15487E-02 -0.42199E+00 1792 0.439E+00 0.576E-01
DAV: 2 -0.499775774382E+03 -0.77302E-02 -0.89438E-02 2208 0.604E-01 0.298E-01
DAV: 3 -0.499775119499E+03 0.65488E-03 -0.20401E-03 2304 0.118E-01 0.152E-01
DAV: 4 -0.499775001905E+03 0.11759E-03 -0.13101E-03 2112 0.797E-02 0.531E-02
DAV: 5 -0.499774997142E+03 0.47637E-05 -0.22943E-04 2304 0.393E-02 0.223E-02
DAV: 6 -0.499775003603E+03 -0.64613E-05 -0.32527E-05 2112 0.125E-02
65 F= -.50521315E+03 E0= -.50521315E+03 d E =-.102823E-01
trial-energy change: -0.010282 1 .order -0.010262 -0.013195 -0.007329
step: 0.5779(harm= 0.5779) dis= 0.04223 next Energy= -505.217714 (dE=-0.148E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499766883463E+03 0.81137E-02 -0.65730E+00 1792 0.548E+00 0.718E-01
DAV: 2 -0.499778856091E+03 -0.11973E-01 -0.13868E-01 2208 0.754E-01 0.373E-01
DAV: 3 -0.499777842267E+03 0.10138E-02 -0.31674E-03 2304 0.146E-01 0.190E-01
DAV: 4 -0.499777654717E+03 0.18755E-03 -0.20340E-03 2176 0.989E-02 0.662E-02
DAV: 5 -0.499777645692E+03 0.90253E-05 -0.35482E-04 2304 0.489E-02 0.278E-02
DAV: 6 -0.499777654997E+03 -0.93056E-05 -0.50969E-05 2144 0.153E-02
66 F= -.50521808E+03 E0= -.50521808E+03 d E =-.152040E-01
curvature: -3.82 expect dE=-0.265E+00 dE for cont linesearch -0.101E-04
trial: gam= 1.29010 g(F)= 0.694E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.181E+00)
search vector abs. value= 0.120E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499782071664E+03 -0.44260E-02 -0.34604E+00 1792 0.403E+00 0.492E-01
DAV: 2 -0.499788270003E+03 -0.61983E-02 -0.68911E-02 2272 0.528E-01 0.225E-01
DAV: 3 -0.499787815090E+03 0.45491E-03 -0.13419E-03 2240 0.944E-02 0.134E-01
DAV: 4 -0.499787724001E+03 0.91089E-04 -0.16440E-03 2176 0.945E-02 0.487E-02
DAV: 5 -0.499787700056E+03 0.23945E-04 -0.29883E-04 2272 0.422E-02 0.285E-02
DAV: 6 -0.499787697302E+03 0.27535E-05 -0.65289E-05 2080 0.170E-02
67 F= -.50522967E+03 E0= -.50522967E+03 d E =-.115912E-01
trial-energy change: -0.011591 1 .order -0.011550 -0.012889 -0.010211
step: 0.6925(harm= 0.8725) dis= 0.06943 next Energy= -505.244992 (dE=-0.269E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499755556061E+03 0.32144E-01 -0.27372E+01 1792 0.114E+01 0.139E+00
DAV: 2 -0.499804627194E+03 -0.49071E-01 -0.54588E-01 2304 0.149E+00 0.635E-01
DAV: 3 -0.499800703902E+03 0.39233E-02 -0.10402E-02 2368 0.265E-01 0.374E-01
DAV: 4 -0.499799833477E+03 0.87043E-03 -0.11489E-02 2176 0.249E-01 0.123E-01
DAV: 5 -0.499799703378E+03 0.13010E-03 -0.21089E-03 2304 0.115E-01 0.665E-02
DAV: 6 -0.499799708629E+03 -0.52508E-05 -0.34367E-04 2112 0.392E-02 0.351E-02
DAV: 7 -0.499799705457E+03 0.31720E-05 -0.20675E-05 2080 0.148E-02
68 F= -.50524609E+03 E0= -.50524609E+03 d E =-.280131E-01
curvature: -6.88 expect dE=-0.327E+00 dE for cont linesearch -0.295E-03
trial: gam= 0.62726 g(F)= 0.476E-01 g(S)= 0.000E+00 ort = 0.719E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.530E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499802505701E+03 -0.27971E-02 -0.35222E+00 1792 0.423E+00 0.552E-01
DAV: 2 -0.499808904677E+03 -0.63990E-02 -0.75243E-02 2176 0.584E-01 0.267E-01
DAV: 3 -0.499808439298E+03 0.46538E-03 -0.18061E-03 2240 0.115E-01 0.137E-01
DAV: 4 -0.499808359624E+03 0.79674E-04 -0.10780E-03 2080 0.783E-02 0.487E-02
DAV: 5 -0.499808348895E+03 0.10729E-04 -0.18944E-04 2304 0.381E-02 0.228E-02
DAV: 6 -0.499808354812E+03 -0.59165E-05 -0.36416E-05 2048 0.143E-02
69 F= -.50525653E+03 E0= -.50525653E+03 d E =-.104408E-01
trial-energy change: -0.010441 1 .order -0.010391 -0.014773 -0.006009
step: 0.4675(harm= 0.4779) dis= 0.03068 next Energy= -505.258494 (dE=-0.124E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499806929434E+03 0.14195E-02 -0.14813E+00 1792 0.275E+00 0.357E-01
DAV: 2 -0.499809611497E+03 -0.26821E-02 -0.31563E-02 2176 0.378E-01 0.173E-01
DAV: 3 -0.499809416684E+03 0.19481E-03 -0.76362E-04 2240 0.752E-02 0.884E-02
DAV: 4 -0.499809385353E+03 0.31331E-04 -0.44631E-04 2048 0.505E-02 0.313E-02
DAV: 5 -0.499809380737E+03 0.46163E-05 -0.79389E-05 2368 0.250E-02
70 F= -.50525869E+03 E0= -.50525869E+03 d E =-.125983E-01
curvature: -2.42 expect dE=-0.696E-01 dE for cont linesearch -0.210E-04
trial: gam= 0.63241 g(F)= 0.287E-01 g(S)= 0.000E+00 ort = 0.214E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.243E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499812064622E+03 -0.26793E-02 -0.24646E+00 1792 0.353E+00 0.408E-01
DAV: 2 -0.499816400263E+03 -0.43356E-02 -0.49696E-02 2240 0.472E-01 0.200E-01
DAV: 3 -0.499816081520E+03 0.31874E-03 -0.10623E-03 2240 0.859E-02 0.120E-01
DAV: 4 -0.499815985914E+03 0.95606E-04 -0.11257E-03 2176 0.878E-02 0.401E-02
DAV: 5 -0.499815979256E+03 0.66582E-05 -0.20429E-04 2304 0.370E-02 0.262E-02
DAV: 6 -0.499815974061E+03 0.51949E-05 -0.51133E-05 2176 0.165E-02
71 F= -.50526631E+03 E0= -.50526631E+03 d E =-.762663E-02
trial-energy change: -0.007627 1 .order -0.007695 -0.009630 -0.005760
step: 1.0498(harm= 0.7970) dis= 0.04423 next Energy= -505.272068 (dE=-0.134E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499796446274E+03 0.19533E-01 -0.12773E+01 1792 0.805E+00 0.926E-01
DAV: 2 -0.499818991734E+03 -0.22545E-01 -0.25868E-01 2304 0.108E+00 0.457E-01
DAV: 3 -0.499817280625E+03 0.17111E-02 -0.55094E-03 2272 0.196E-01 0.276E-01
DAV: 4 -0.499816727670E+03 0.55295E-03 -0.60779E-03 2176 0.204E-01 0.929E-02
DAV: 5 -0.499816687852E+03 0.39819E-04 -0.11214E-03 2304 0.861E-02 0.610E-02
DAV: 6 -0.499816662284E+03 0.25568E-04 -0.26988E-04 2176 0.378E-02 0.287E-02
DAV: 7 -0.499816662391E+03 -0.10716E-06 -0.24640E-05 2112 0.153E-02
72 F= -.50526925E+03 E0= -.50526925E+03 d E =-.105588E-01
curvature: -2.32 expect dE=-0.156E+00 dE for cont linesearch -0.886E-03
ZBRENT: interpolating
opt : 0.7951 next Energy= -505.270474 (dE=-0.118E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499816245180E+03 0.41710E-03 -0.15538E+00 1792 0.281E+00 0.322E-01
DAV: 2 -0.499818957706E+03 -0.27125E-02 -0.31141E-02 2272 0.374E-01 0.159E-01
DAV: 3 -0.499818762444E+03 0.19526E-03 -0.68320E-04 2208 0.687E-02 0.939E-02
DAV: 4 -0.499818716282E+03 0.46162E-04 -0.70855E-04 2176 0.685E-02 0.320E-02
DAV: 5 -0.499818714491E+03 0.17912E-05 -0.12151E-04 2304 0.286E-02 0.204E-02
DAV: 6 -0.499818713985E+03 0.50597E-06 -0.33526E-05 2176 0.132E-02
73 F= -.50527053E+03 E0= -.50527053E+03 d E =-.118471E-01
curvature: -3.21 expect dE=-0.121E+00 dE for cont linesearch -0.510E-06
trial: gam= 1.28085 g(F)= 0.376E-01 g(S)= 0.000E+00 ort =-0.197E-03 (trialstep = 0.232E+00)
search vector abs. value= 0.436E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.499821522410E+03 -0.28079E-02 -0.20636E+00 1792 0.324E+00 0.408E-01
DAV: 2 -0.499825181088E+03 -0.36587E-02 -0.43163E-02 2176 0.442E-01 0.187E-01