Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80 Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80 Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C N O H POSCAR found : 4 types and 197 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.394422421112E+04 0.39442E+04 -0.29018E+05 896 0.111E+03 DAV: 2 -0.105953365828E+04 -0.50038E+04 -0.48134E+04 1160 0.298E+02 DAV: 3 -0.152809168031E+04 -0.46856E+03 -0.46374E+03 1032 0.968E+01 DAV: 4 -0.153981300006E+04 -0.11721E+02 -0.11673E+02 1104 0.165E+01 DAV: 5 -0.154019400611E+04 -0.38101E+00 -0.38043E+00 1088 0.275E+00 0.630E+01 DAV: 6 -0.144847136100E+04 0.91723E+02 -0.17432E+02 1000 0.197E+01 0.343E+01 DAV: 7 -0.143020575304E+04 0.18266E+02 -0.49273E+01 1064 0.115E+01 0.160E+01 DAV: 8 -0.142843107518E+04 0.17747E+01 -0.10505E+01 1048 0.495E+00 0.586E+00 DAV: 9 -0.142837931447E+04 0.51761E-01 -0.12663E+00 1040 0.235E+00 0.194E+00 DAV: 10 -0.142837804031E+04 0.12742E-02 -0.33626E-01 992 0.113E+00 0.628E-01 DAV: 11 -0.142838490900E+04 -0.68687E-02 -0.61652E-02 1016 0.460E-01 0.349E-01 DAV: 12 -0.142838636539E+04 -0.14564E-02 -0.93177E-03 1016 0.230E-01 0.209E-01 DAV: 13 -0.142838519704E+04 0.11683E-02 -0.41680E-03 1000 0.185E-01 0.115E-01 DAV: 14 -0.142838356708E+04 0.16300E-02 -0.25100E-03 1048 0.138E-01 0.635E-02 DAV: 15 -0.142838302473E+04 0.54235E-03 -0.12442E-03 1048 0.833E-02 0.393E-02 DAV: 16 -0.142838285471E+04 0.17003E-03 -0.23071E-04 1112 0.409E-02 0.241E-02 DAV: 17 -0.142838278644E+04 0.68262E-04 -0.36967E-05 1008 0.264E-02 0.125E-02 DAV: 18 -0.142838274727E+04 0.39177E-04 -0.14612E-05 904 0.263E-02 0.753E-03 DAV: 19 -0.142838273115E+04 0.16114E-04 -0.47106E-05 1048 0.222E-02 0.622E-03 DAV: 20 -0.142838272477E+04 0.63784E-05 -0.23702E-05 840 0.132E-02 1 F= -.14283827E+04 E0= -.14283991E+04 d E =-.142838E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.123E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142819743069E+04 0.18530E+00 -0.22037E+01 920 0.782E+00 0.134E+00 DAV: 2 -0.142825511435E+04 -0.57684E-01 -0.82253E-01 1088 0.130E+00 0.830E-01 DAV: 3 -0.142824507639E+04 0.10038E-01 -0.24531E-02 1048 0.306E-01 0.515E-01 DAV: 4 -0.142824236134E+04 0.27151E-02 -0.14860E-02 1032 0.233E-01 0.190E-01 DAV: 5 -0.142824237264E+04 -0.11302E-04 -0.32491E-03 1040 0.110E-01 0.940E-02 DAV: 6 -0.142824234490E+04 0.27735E-04 -0.58581E-04 1040 0.448E-02 0.420E-02 DAV: 7 -0.142824231447E+04 0.30430E-04 -0.11630E-04 1024 0.214E-02 0.221E-02 DAV: 8 -0.142824230402E+04 0.10454E-04 -0.25060E-05 800 0.116E-02 0.769E-03 DAV: 9 -0.142824229965E+04 0.43671E-05 -0.62390E-06 632 0.681E-03 2 F= -.14282423E+04 E0= -.14282585E+04 d E =0.140425E+00 trial-energy change: 0.140425 1 .order 0.135957 -0.122736 0.394651 step: 0.2281(harm= 0.2372) dis= 0.00355 next Energy= -1428.396670 (dE=-0.139E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142837122762E+04 -0.12892E+00 -0.13150E+01 920 0.604E+00 0.104E+00 DAV: 2 -0.142840392427E+04 -0.32697E-01 -0.46571E-01 1080 0.982E-01 0.627E-01 DAV: 3 -0.142839801372E+04 0.59105E-02 -0.14601E-02 1048 0.236E-01 0.370E-01 DAV: 4 -0.142839662744E+04 0.13863E-02 -0.82926E-03 1024 0.174E-01 0.130E-01 DAV: 5 -0.142839666104E+04 -0.33604E-04 -0.17061E-03 1032 0.782E-02 0.666E-02 DAV: 6 -0.142839665145E+04 0.95865E-05 -0.28259E-04 1040 0.312E-02 0.307E-02 DAV: 7 -0.142839663689E+04 0.14561E-04 -0.58915E-05 1000 0.150E-02 0.156E-02 DAV: 8 -0.142839663385E+04 0.30383E-05 -0.12932E-05 640 0.806E-03 3 F= -.14283966E+04 E0= -.14284127E+04 d E =-.139091E-01 curvature: -0.12 expect dE=-0.589E-02 dE for cont linesearch -0.208E-07 trial: gam= 0.40368 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.846E+00) search vector abs. value= 0.698E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840178462E+04 -0.51477E-02 -0.47380E+00 912 0.373E+00 0.604E-01 DAV: 2 -0.142841160525E+04 -0.98206E-02 -0.13737E-01 1024 0.562E-01 0.409E-01 DAV: 3 -0.142840987483E+04 0.17304E-02 -0.50861E-03 1040 0.153E-01 0.258E-01 DAV: 4 -0.142840960019E+04 0.27463E-03 -0.40700E-03 1008 0.114E-01 0.956E-02 DAV: 5 -0.142840960722E+04 -0.70324E-05 -0.55435E-04 1064 0.471E-02 0.459E-02 DAV: 6 -0.142840960256E+04 0.46615E-05 -0.14748E-04 1016 0.216E-02 0.236E-02 DAV: 7 -0.142840959661E+04 0.59490E-05 -0.23729E-05 744 0.105E-02 4 F= -.14284096E+04 E0= -.14284257E+04 d E =-.129628E-01 trial-energy change: -0.012963 1 .order -0.013048 -0.042071 0.015975 step: 0.6114(harm= 0.6129) dis= 0.00598 next Energy= -1428.411811 (dE=-0.152E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841117500E+04 -0.15724E-02 -0.36260E-01 912 0.103E+00 0.165E-01 DAV: 2 -0.142841193979E+04 -0.76479E-03 -0.10367E-02 1032 0.155E-01 0.113E-01 DAV: 3 -0.142841181235E+04 0.12744E-03 -0.37352E-04 1032 0.415E-02 0.715E-02 DAV: 4 -0.142841179387E+04 0.18476E-04 -0.31067E-04 1016 0.315E-02 0.257E-02 DAV: 5 -0.142841179533E+04 -0.14607E-05 -0.40741E-05 872 0.129E-02 5 F= -.14284118E+04 E0= -.14284279E+04 d E =-.151615E-01 curvature: -0.43 expect dE=-0.190E-01 dE for cont linesearch -0.238E-06 trial: gam= 0.88651 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.561E+00) search vector abs. value= 0.994E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840524959E+04 0.65443E-02 -0.34795E+00 896 0.314E+00 0.498E-01 DAV: 2 -0.142841191812E+04 -0.66685E-02 -0.99724E-02 1064 0.459E-01 0.293E-01 DAV: 3 -0.142841083605E+04 0.10821E-02 -0.32199E-03 1056 0.114E-01 0.176E-01 DAV: 4 -0.142841068693E+04 0.14912E-03 -0.21333E-03 1032 0.814E-02 0.665E-02 DAV: 5 -0.142841069044E+04 -0.35061E-05 -0.32250E-04 1024 0.348E-02 0.312E-02 DAV: 6 -0.142841068652E+04 0.39232E-05 -0.60369E-05 1000 0.143E-02 6 F= -.14284107E+04 E0= -.14284265E+04 d E =0.110881E-02 trial-energy change: 0.001109 1 .order 0.001012 -0.024871 0.026896 step: 0.2681(harm= 0.2697) dis= 0.00293 next Energy= -1428.417725 (dE=-0.593E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841621095E+04 -0.55205E-02 -0.94835E-01 912 0.164E+00 0.257E-01 DAV: 2 -0.142841802648E+04 -0.18155E-02 -0.26430E-02 1064 0.237E-01 0.151E-01 DAV: 3 -0.142841774396E+04 0.28252E-03 -0.84185E-04 1048 0.585E-02 0.900E-02 DAV: 4 -0.142841770915E+04 0.34814E-04 -0.56675E-04 1024 0.420E-02 0.329E-02 DAV: 5 -0.142841771078E+04 -0.16325E-05 -0.84751E-05 1008 0.174E-02 7 F= -.14284177E+04 E0= -.14284336E+04 d E =-.591545E-02 curvature: -0.30 expect dE=-0.280E-02 dE for cont linesearch -0.119E-07 trial: gam= 0.21557 g(F)= 0.927E-02 g(S)= 0.000E+00 ort = 0.626E-04 (trialstep = 0.503E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841921169E+04 -0.15025E-02 -0.38358E-01 912 0.106E+00 0.143E-01 DAV: 2 -0.142841996328E+04 -0.75159E-03 -0.10106E-02 1056 0.153E-01 0.927E-02 DAV: 3 -0.142841988626E+04 0.77021E-04 -0.40144E-04 1080 0.364E-02 0.555E-02 DAV: 4 -0.142841986387E+04 0.22397E-04 -0.11376E-04 1024 0.215E-02 0.201E-02 DAV: 5 -0.142841986276E+04 0.11025E-05 -0.22210E-05 712 0.104E-02 8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215198E-02 trial-energy change: -0.002152 1 .order -0.002157 -0.004667 0.000354 step: 0.4672(harm= 0.4672) dis= 0.00240 next Energy= -1428.419880 (dE=-0.217E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841987242E+04 -0.85506E-05 -0.19068E-03 912 0.748E-02 0.104E-02 DAV: 2 -0.142841987509E+04 -0.26702E-05 -0.48168E-05 856 0.112E-02 9 F= -.14284199E+04 E0= -.14284357E+04 d E =-.216431E-02 curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.177E-08 trial: gam= 0.75699 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.839E-05 (trialstep = 0.460E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842115640E+04 -0.12840E-02 -0.35236E-01 896 0.101E+00 0.131E-01 DAV: 2 -0.142842178335E+04 -0.62695E-03 -0.80567E-03 1048 0.135E-01 0.847E-02 DAV: 3 -0.142842173391E+04 0.49443E-04 -0.25982E-04 1072 0.310E-02 0.519E-02 DAV: 4 -0.142842172066E+04 0.13249E-04 -0.10714E-04 1000 0.196E-02 0.169E-02 DAV: 5 -0.142842172072E+04 -0.58957E-07 -0.17933E-05 640 0.921E-03 10 F= -.14284217E+04 E0= -.14284375E+04 d E =-.184563E-02 trial-energy change: -0.001846 1 .order -0.001853 -0.003225 -0.000480 step: 0.5403(harm= 0.5403) dis= 0.00204 next Energy= -1428.421770 (dE=-0.189E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842174646E+04 -0.25797E-04 -0.10786E-02 912 0.177E-01 0.243E-02 DAV: 2 -0.142842176667E+04 -0.20209E-04 -0.25234E-04 1064 0.238E-02 0.149E-02 DAV: 3 -0.142842176513E+04 0.15335E-05 -0.62556E-06 528 0.541E-03 11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189005E-02 curvature: -0.58 expect dE=-0.406E-02 dE for cont linesearch -0.196E-06 trial: gam= 0.99332 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.325E+00) search vector abs. value= 0.220E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842267831E+04 -0.91164E-03 -0.27922E-01 896 0.898E-01 0.118E-01 DAV: 2 -0.142842323415E+04 -0.55584E-03 -0.68250E-03 1056 0.123E-01 0.726E-02 DAV: 3 -0.142842320239E+04 0.31763E-04 -0.20604E-04 1056 0.272E-02 0.445E-02 DAV: 4 -0.142842319734E+04 0.50478E-05 -0.74376E-05 1024 0.182E-02 12 F= -.14284232E+04 E0= -.14284389E+04 d E =-.143221E-02 trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000492 step: 0.4130(harm= 0.4130) dis= 0.00199 next Energy= -1428.423232 (dE=-0.147E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842324353E+04 -0.41141E-04 -0.20559E-02 912 0.243E-01 0.359E-02 DAV: 2 -0.142842328313E+04 -0.39603E-04 -0.50093E-04 1056 0.335E-02 0.209E-02 DAV: 3 -0.142842328077E+04 0.23590E-05 -0.14387E-05 624 0.790E-03 13 F= -.14284233E+04 E0= -.14284390E+04 d E =-.151564E-02 curvature: -0.64 expect dE=-0.266E-02 dE for cont linesearch -0.182E-05 trial: gam= 0.57365 g(F)= 0.416E-02 g(S)= 0.000E+00 ort = 0.250E-03 (trialstep = 0.343E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842406658E+04 -0.78344E-03 -0.15383E-01 896 0.660E-01 0.894E-02 DAV: 2 -0.142842434382E+04 -0.27724E-03 -0.35744E-03 1032 0.895E-02 0.552E-02 DAV: 3 -0.142842432497E+04 0.18852E-04 -0.10652E-04 1072 0.204E-02 0.332E-02 DAV: 4 -0.142842432333E+04 0.16408E-05 -0.50464E-05 984 0.142E-02 14 F= -.14284243E+04 E0= -.14284400E+04 d E =-.104255E-02 trial-energy change: -0.001043 1 .order -0.001017 -0.001475 -0.000559 step: 0.5516(harm= 0.5516) dis= 0.00194 next Energy= -1428.424468 (dE=-0.119E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842442718E+04 -0.10222E-03 -0.57544E-02 896 0.403E-01 0.565E-02 DAV: 2 -0.142842453273E+04 -0.10555E-03 -0.13555E-03 1032 0.554E-02 0.343E-02 DAV: 3 -0.142842452578E+04 0.69508E-05 -0.38901E-05 904 0.129E-02 15 F= -.14284245E+04 E0= -.14284402E+04 d E =-.124501E-02 curvature: -0.75 expect dE=-0.259E-02 dE for cont linesearch -0.245E-05 trial: gam= 0.82373 g(F)= 0.347E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.383E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842514356E+04 -0.61082E-03 -0.19618E-01 896 0.741E-01 0.101E-01 DAV: 2 -0.142842547282E+04 -0.32927E-03 -0.43127E-03 1032 0.972E-02 0.607E-02 DAV: 3 -0.142842545497E+04 0.17859E-04 -0.13116E-04 1080 0.215E-02 0.360E-02 DAV: 4 -0.142842545451E+04 0.45924E-06 -0.49436E-05 992 0.152E-02 16 F= -.14284255E+04 E0= -.14284412E+04 d E =-.928723E-03 trial-energy change: -0.000929 1 .order -0.000897 -0.001390 -0.000404 step: 0.5400(harm= 0.5400) dis= 0.00171 next Energy= -1428.425505 (dE=-0.979E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842550955E+04 -0.54586E-04 -0.33015E-02 896 0.304E-01 0.435E-02 DAV: 2 -0.142842556481E+04 -0.55254E-04 -0.73915E-04 1032 0.407E-02 0.250E-02 DAV: 3 -0.142842556215E+04 0.26531E-05 -0.21475E-05 680 0.928E-03 17 F= -.14284256E+04 E0= -.14284413E+04 d E =-.103637E-02 curvature: -0.87 expect dE=-0.353E-02 dE for cont linesearch -0.293E-05 trial: gam= 1.16533 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.238E+00) search vector abs. value= 0.204E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842615051E+04 -0.58570E-03 -0.13051E-01 896 0.604E-01 0.814E-02 DAV: 2 -0.142842637135E+04 -0.22084E-03 -0.28520E-03 1024 0.790E-02 0.496E-02 DAV: 3 -0.142842636025E+04 0.11099E-04 -0.81843E-05 1064 0.172E-02 0.295E-02 DAV: 4 -0.142842636055E+04 -0.29233E-06 -0.36958E-05 872 0.129E-02 18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.798393E-03 trial-energy change: -0.000798 1 .order -0.000772 -0.001018 -0.000525 step: 0.4910(harm= 0.4910) dis= 0.00196 next Energy= -1428.426614 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842646951E+04 -0.10925E-03 -0.14885E-01 896 0.644E-01 0.868E-02 DAV: 2 -0.142842672957E+04 -0.26007E-03 -0.33304E-03 1024 0.855E-02 0.522E-02 DAV: 3 -0.142842671637E+04 0.13203E-04 -0.92134E-05 1064 0.187E-02 0.316E-02 DAV: 4 -0.142842671621E+04 0.16281E-06 -0.44988E-05 920 0.142E-02 19 F= -.14284267E+04 E0= -.14284424E+04 d E =-.115405E-02 curvature: -1.17 expect dE=-0.416E-02 dE for cont linesearch -0.249E-05 trial: gam= 0.84929 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.288E+00) search vector abs. value= 0.186E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842728749E+04 -0.57113E-03 -0.16984E-01 896 0.686E-01 0.938E-02 DAV: 2 -0.142842757345E+04 -0.28595E-03 -0.37187E-03 1024 0.907E-02 0.569E-02 DAV: 3 -0.142842755542E+04 0.18028E-04 -0.10987E-04 1056 0.205E-02 0.340E-02 DAV: 4 -0.142842755589E+04 -0.47525E-06 -0.52560E-05 960 0.150E-02 20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839688E-03 trial-energy change: -0.000840 1 .order -0.000788 -0.001077 -0.000499 step: 0.4274(harm= 0.5376) dis= 0.00157 next Energy= -1428.427682 (dE=-0.966E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842769732E+04 -0.14190E-03 -0.39519E-02 896 0.331E-01 0.471E-02 DAV: 2 -0.142842776401E+04 -0.66694E-04 -0.87508E-04 1024 0.441E-02 0.280E-02 DAV: 3 -0.142842775976E+04 0.42556E-05 -0.23589E-05 720 0.101E-02 21 F= -.14284278E+04 E0= -.14284434E+04 d E =-.104355E-02 curvature: -1.08 expect dE=-0.253E-02 dE for cont linesearch -0.606E-04 ZBRENT: increasing intervall opt : 0.7052 next Energy= -1428.427847 (dE=-0.113E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842754318E+04 0.22083E-03 -0.15640E-01 896 0.659E-01 0.910E-02 DAV: 2 -0.142842779646E+04 -0.25328E-03 -0.33301E-03 1024 0.857E-02 0.555E-02 DAV: 3 -0.142842778039E+04 0.16072E-04 -0.10123E-04 1056 0.194E-02 0.326E-02 DAV: 4 -0.142842778092E+04 -0.52269E-06 -0.45665E-05 936 0.141E-02 22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106471E-02 curvature: -1.56 expect dE=-0.105E-01 dE for cont linesearch -0.945E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5636 next Energy= -1428.427829 (dE=-0.111E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842777192E+04 0.84697E-05 -0.40644E-02 896 0.336E-01 0.427E-02 DAV: 2 -0.142842784037E+04 -0.68443E-04 -0.87252E-04 1016 0.438E-02 0.272E-02 DAV: 3 -0.142842783499E+04 0.53746E-05 -0.23849E-05 736 0.963E-03 23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111879E-02 curvature: -1.15 expect dE=-0.466E-02 dE for cont linesearch -0.479E-06 trial: gam= 1.24640 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.880E-04 (trialstep = 0.193E+00) search vector abs. value= 0.332E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842828141E+04 -0.44104E-03 -0.12848E-01 896 0.598E-01 0.763E-02 DAV: 2 -0.142842850128E+04 -0.21988E-03 -0.28020E-03 1008 0.788E-02 0.495E-02 DAV: 3 -0.142842848509E+04 0.16194E-04 -0.72287E-05 1064 0.177E-02 0.304E-02 DAV: 4 -0.142842848376E+04 0.13270E-05 -0.43287E-05 936 0.131E-02 24 F= -.14284285E+04 E0= -.14284441E+04 d E =-.648771E-03 trial-energy change: -0.000649 1 .order -0.000631 -0.000802 -0.000461 step: 0.4533(harm= 0.4533) dis= 0.00227 next Energy= -1428.428778 (dE=-0.943E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842853192E+04 -0.46833E-04 -0.23396E-01 896 0.806E-01 0.109E-01 DAV: 2 -0.142842891935E+04 -0.38743E-03 -0.50317E-03 1016 0.106E-01 0.690E-02 DAV: 3 -0.142842889210E+04 0.27247E-04 -0.13460E-04 1072 0.242E-02 0.419E-02 DAV: 4 -0.142842889208E+04 0.20278E-07 -0.82104E-05 992 0.180E-02 25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105709E-02 curvature: -1.81 expect dE=-0.587E-02 dE for cont linesearch -0.322E-05 trial: gam= 0.62090 g(F)= 0.324E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.245E+00) search vector abs. value= 0.164E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842944037E+04 -0.54827E-03 -0.95792E-02 896 0.518E-01 0.725E-02 DAV: 2 -0.142842959321E+04 -0.15284E-03 -0.20974E-03 1040 0.691E-02 0.449E-02 DAV: 3 -0.142842958085E+04 0.12361E-04 -0.63322E-05 1064 0.161E-02 0.267E-02 DAV: 4 -0.142842958055E+04 0.29976E-06 -0.33230E-05 816 0.117E-02 26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688468E-03 trial-energy change: -0.000688 1 .order -0.000654 -0.000831 -0.000478 step: 0.5764(harm= 0.5764) dis= 0.00221 next Energy= -1428.429870 (dE=-0.978E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842967652E+04 -0.95671E-04 -0.17552E-01 896 0.701E-01 0.962E-02 DAV: 2 -0.142842995885E+04 -0.28233E-03 -0.38017E-03 1032 0.928E-02 0.599E-02 DAV: 3 -0.142842993683E+04 0.22015E-04 -0.11400E-04 1064 0.213E-02 0.357E-02 DAV: 4 -0.142842993576E+04 0.10713E-05 -0.59592E-05 992 0.156E-02 27 F= -.14284299E+04 E0= -.14284455E+04 d E =-.104368E-02 curvature: -1.39 expect dE=-0.477E-02 dE for cont linesearch -0.997E-06 trial: gam= 1.21839 g(F)= 0.343E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.185E+00) search vector abs. value= 0.274E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843033936E+04 -0.40253E-03 -0.88157E-02 896 0.497E-01 0.687E-02 DAV: 2 -0.142843048337E+04 -0.14401E-03 -0.19061E-03 1040 0.655E-02 0.431E-02 DAV: 3 -0.142843047208E+04 0.11294E-04 -0.52107E-05 1016 0.153E-02 0.260E-02 DAV: 4 -0.142843047182E+04 0.26383E-06 -0.32591E-05 832 0.112E-02 28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.536054E-03 trial-energy change: -0.000536 1 .order -0.000504 -0.000612 -0.000395 step: 0.5232(harm= 0.5232) dis= 0.00288 next Energy= -1428.430799 (dE=-0.864E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843042424E+04 0.47837E-04 -0.29200E-01 896 0.905E-01 0.122E-01 DAV: 2 -0.142843090031E+04 -0.47606E-03 -0.62311E-03 1032 0.118E-01 0.775E-02 DAV: 3 -0.142843086420E+04 0.36110E-04 -0.17377E-04 1088 0.273E-02 0.465E-02 DAV: 4 -0.142843086241E+04 0.17847E-05 -0.97957E-05 1000 0.196E-02 29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926649E-03 curvature: -2.17 expect dE=-0.797E-02 dE for cont linesearch -0.539E-05 trial: gam= 0.99247 g(F)= 0.367E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.230E+00) search vector abs. value= 0.302E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843128782E+04 -0.42362E-03 -0.14968E-01 896 0.646E-01 0.891E-02 DAV: 2 -0.142843152857E+04 -0.24075E-03 -0.31866E-03 1040 0.849E-02 0.561E-02 DAV: 3 -0.142843150988E+04 0.18690E-04 -0.87539E-05 1080 0.197E-02 0.338E-02 DAV: 4 -0.142843150897E+04 0.90883E-06 -0.52889E-05 936 0.144E-02 30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.646557E-03 trial-energy change: -0.000647 1 .order -0.000591 -0.000784 -0.000398 step: 0.3349(harm= 0.4674) dis= 0.00220 next Energy= -1428.431605 (dE=-0.743E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843162556E+04 -0.11568E-03 -0.31228E-02 896 0.295E-01 0.419E-02 DAV: 2 -0.142843167606E+04 -0.50498E-04 -0.67477E-04 1040 0.392E-02 0.260E-02 DAV: 3 -0.142843167202E+04 0.40364E-05 -0.16977E-05 680 0.921E-03 31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.809610E-03 curvature: -1.43 expect dE=-0.271E-02 dE for cont linesearch -0.703E-04 ZBRENT: increasing intervall opt : 0.5448 next Energy= -1428.431821 (dE=-0.958E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843157895E+04 0.97102E-04 -0.12342E-01 896 0.587E-01 0.807E-02 DAV: 2 -0.142843176679E+04 -0.18784E-03 -0.25257E-03 1040 0.755E-02 0.512E-02 DAV: 3 -0.142843175203E+04 0.14764E-04 -0.70958E-05 1080 0.172E-02 0.301E-02 DAV: 4 -0.142843175119E+04 0.83364E-06 -0.38821E-05 888 0.125E-02 32 F= -.14284318E+04 E0= -.14284474E+04 d E =-.888783E-03 curvature: -3.02 expect dE=-0.123E-01 dE for cont linesearch -0.383E-04 trial: gam= 1.23547 g(F)= 0.409E-02 g(S)= 0.000E+00 ort =-0.619E-03 (trialstep = 0.182E+00) search vector abs. value= 0.486E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843205550E+04 -0.30347E-03 -0.15345E-01 896 0.652E-01 0.882E-02 DAV: 2 -0.142843229985E+04 -0.24435E-03 -0.31840E-03 1032 0.846E-02 0.551E-02 DAV: 3 -0.142843228102E+04 0.18830E-04 -0.81066E-05 1072 0.190E-02 0.331E-02 DAV: 4 -0.142843228054E+04 0.47799E-06 -0.49669E-05 928 0.141E-02 33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.529351E-03 trial-energy change: -0.000529 1 .order -0.000479 -0.000605 -0.000353 step: 0.2730(harm= 0.4374) dis= 0.00217 next Energy= -1428.432375 (dE=-0.624E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843239672E+04 -0.11569E-03 -0.38691E-02 896 0.327E-01 0.461E-02 DAV: 2 -0.142843245835E+04 -0.61638E-04 -0.81515E-04 1040 0.430E-02 0.282E-02 DAV: 3 -0.142843245352E+04 0.48335E-05 -0.19357E-05 712 0.991E-03 34 F= -.14284325E+04 E0= -.14284481E+04 d E =-.702328E-03 curvature: -1.87 expect dE=-0.473E-02 dE for cont linesearch -0.103E-03 ZBRENT: increasing intervall opt : 0.4553 next Energy= -1428.432694 (dE=-0.943E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843240440E+04 0.53956E-04 -0.15290E-01 896 0.651E-01 0.892E-02 DAV: 2 -0.142843263535E+04 -0.23095E-03 -0.30725E-03 1040 0.830E-02 0.558E-02 DAV: 3 -0.142843261755E+04 0.17799E-04 -0.81579E-05 1064 0.186E-02 0.326E-02 DAV: 4 -0.142843261736E+04 0.18841E-06 -0.45904E-05 912 0.137E-02 35 F= -.14284326E+04 E0= -.14284483E+04 d E =-.866168E-03 curvature: -4.40 expect dE=-0.149E-01 dE for cont linesearch -0.855E-06 trial: gam= 0.50830 g(F)= 0.339E-02 g(S)= 0.000E+00 ort =-0.973E-04 (trialstep = 0.237E+00) search vector abs. value= 0.159E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843307501E+04 -0.45746E-03 -0.85103E-02 896 0.489E-01 0.679E-02 DAV: 2 -0.142843321337E+04 -0.13836E-03 -0.18647E-03 1040 0.658E-02 0.443E-02 DAV: 3 -0.142843319839E+04 0.14976E-04 -0.54395E-05 1024 0.159E-02 0.268E-02 DAV: 4 -0.142843319664E+04 0.17564E-05 -0.38245E-05 872 0.120E-02 36 F= -.14284332E+04 E0= -.14284489E+04 d E =-.579274E-03 trial-energy change: -0.000579 1 .order -0.000547 -0.000789 -0.000304 step: 0.3845(harm= 0.3845) dis= 0.00141 next Energy= -1428.433259 (dE=-0.642E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843326052E+04 -0.62130E-04 -0.33350E-02 896 0.306E-01 0.436E-02 DAV: 2 -0.142843331525E+04 -0.54725E-04 -0.73783E-04 1048 0.414E-02 0.281E-02 DAV: 3 -0.142843330923E+04 0.60137E-05 -0.19293E-05 688 0.100E-02 37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.691871E-03 curvature: -0.91 expect dE=-0.174E-02 dE for cont linesearch -0.184E-05 trial: gam= 0.59159 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.266E+00) search vector abs. value= 0.766E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843365233E+04 -0.33709E-03 -0.51090E-02 896 0.383E-01 0.521E-02 DAV: 2 -0.142843373101E+04 -0.78677E-04 -0.10489E-03 1048 0.492E-02 0.342E-02 DAV: 3 -0.142843372347E+04 0.75416E-05 -0.31317E-05 808 0.119E-02 38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.414237E-03 trial-energy change: -0.000414 1 .order -0.000418 -0.000535 -0.000301 step: 0.6077(harm= 0.6077) dis= 0.00147 next Energy= -1428.433920 (dE=-0.610E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843378315E+04 -0.52137E-04 -0.83941E-02 896 0.490E-01 0.674E-02 DAV: 2 -0.142843391054E+04 -0.12739E-03 -0.17004E-03 1048 0.626E-02 0.445E-02 DAV: 3 -0.142843389806E+04 0.12474E-04 -0.52504E-05 984 0.153E-02 0.263E-02 DAV: 4 -0.142843389731E+04 0.75839E-06 -0.29978E-05 800 0.114E-02 39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.588073E-03 curvature: -1.16 expect dE=-0.307E-02 dE for cont linesearch -0.254E-05 trial: gam= 1.48335 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.134E+00) search vector abs. value= 0.191E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843414549E+04 -0.24742E-03 -0.31964E-02 896 0.300E-01 0.404E-02 DAV: 2 -0.142843419541E+04 -0.49926E-04 -0.65513E-04 1016 0.388E-02 0.258E-02 DAV: 3 -0.142843419162E+04 0.37930E-05 -0.16579E-05 640 0.896E-03 40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.294313E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000294 1 .order -0.000291 -0.000329 -0.000252 step: 0.5359(harm= 0.5715) dis= 0.00200 next Energy= -1428.434600 (dE=-0.703E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843413604E+04 0.59373E-04 -0.28596E-01 896 0.898E-01 0.118E-01 DAV: 2 -0.142843456372E+04 -0.42768E-03 -0.56516E-03 1016 0.113E-01 0.767E-02 DAV: 3 -0.142843452964E+04 0.34078E-04 -0.16063E-04 1056 0.257E-02 0.450E-02 DAV: 4 -0.142843452935E+04 0.28958E-06 -0.92595E-05 1016 0.192E-02 41 F= -.14284345E+04 E0= -.14284503E+04 d E =-.632042E-03 curvature: -2.21 expect dE=-0.557E-02 dE for cont linesearch -0.271E-04 trial: gam= 0.86687 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.485E-03 (trialstep = 0.214E+00) search vector abs. value= 0.161E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843481297E+04 -0.28333E-03 -0.68141E-02 896 0.438E-01 0.611E-02 DAV: 2 -0.142843492491E+04 -0.11194E-03 -0.14808E-03 1032 0.585E-02 0.382E-02 DAV: 3 -0.142843491722E+04 0.76949E-05 -0.44686E-05 944 0.135E-02 42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.387870E-03 trial-energy change: -0.000388 1 .order -0.000365 -0.000451 -0.000279 step: 0.5637(harm= 0.5637) dis= 0.00206 next Energy= -1428.435122 (dE=-0.592E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843482007E+04 0.10485E-03 -0.17863E-01 896 0.710E-01 0.992E-02 DAV: 2 -0.142843509452E+04 -0.27446E-03 -0.37084E-03 1032 0.922E-02 0.626E-02 DAV: 3 -0.142843507428E+04 0.20248E-04 -0.11787E-04 1064 0.208E-02 0.361E-02 DAV: 4 -0.142843507402E+04 0.25279E-06 -0.51308E-05 992 0.149E-02 43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.544675E-03 curvature: -2.15 expect dE=-0.610E-02 dE for cont linesearch -0.463E-04 ZBRENT: interpolating opt : 0.4552 next Energy= -1428.435106 (dE=-0.577E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843506539E+04 0.88820E-05 -0.17243E-02 896 0.221E-01 0.277E-02 DAV: 2 -0.142843509221E+04 -0.26819E-04 -0.36065E-04 1016 0.286E-02 0.185E-02 DAV: 3 -0.142843508928E+04 0.29311E-05 -0.90534E-06 520 0.613E-03 44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559934E-03 curvature: -1.48 expect dE=-0.287E-02 dE for cont linesearch -0.127E-05 trial: gam= 0.62466 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.263E+00) search vector abs. value= 0.834E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843539740E+04 -0.30519E-03 -0.56986E-02 896 0.404E-01 0.533E-02 DAV: 2 -0.142843549941E+04 -0.10200E-03 -0.13069E-03 1024 0.549E-02 0.341E-02 DAV: 3 -0.142843549095E+04 0.84612E-05 -0.36906E-05 864 0.126E-02 45 F= -.14284355E+04 E0= -.14284513E+04 d E =-.401665E-03 trial-energy change: -0.000402 1 .order -0.000406 -0.000527 -0.000284 step: 0.5709(harm= 0.5709) dis= 0.00142 next Energy= -1428.435662 (dE=-0.573E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843553236E+04 -0.32952E-04 -0.77433E-02 896 0.471E-01 0.675E-02 DAV: 2 -0.142843565716E+04 -0.12480E-03 -0.16788E-03 1032 0.621E-02 0.426E-02 DAV: 3 -0.142843564708E+04 0.10078E-04 -0.54583E-05 1024 0.148E-02 0.247E-02 DAV: 4 -0.142843564637E+04 0.71082E-06 -0.22293E-05 648 0.103E-02 46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.557088E-03 curvature: -1.19 expect dE=-0.283E-02 dE for cont linesearch -0.847E-06 trial: gam= 1.35908 g(F)= 0.238E-02 g(S)= 0.000E+00 ort =-0.772E-04 (trialstep = 0.154E+00) search vector abs. value= 0.176E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843587527E+04 -0.22819E-03 -0.42410E-02 896 0.347E-01 0.467E-02 DAV: 2 -0.142843594926E+04 -0.73986E-04 -0.93841E-04 1040 0.459E-02 0.288E-02 DAV: 3 -0.142843594436E+04 0.48946E-05 -0.23627E-05 752 0.103E-02 47 F= -.14284359E+04 E0= -.14284518E+04 d E =-.297992E-03 trial-energy change: -0.000298 1 .order -0.000296 -0.000350 -0.000241 step: 0.4941(harm= 0.4941) dis= 0.00177 next Energy= -1428.436209 (dE=-0.562E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843584962E+04 0.99637E-04 -0.20617E-01 896 0.766E-01 0.102E-01 DAV: 2 -0.142843619524E+04 -0.34562E-03 -0.44315E-03 1032 0.995E-02 0.640E-02 DAV: 3 -0.142843617172E+04 0.23523E-04 -0.12084E-04 1056 0.220E-02 0.375E-02 DAV: 4 -0.142843617143E+04 0.29178E-06 -0.62436E-05 984 0.159E-02 48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.525059E-03 curvature: -1.91 expect dE=-0.416E-02 dE for cont linesearch -0.223E-04 ZBRENT: interpolating opt : 0.4178 next Energy= -1428.436189 (dE=-0.542E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843615769E+04 0.14026E-04 -0.10282E-02 896 0.171E-01 0.205E-02 DAV: 2 -0.142843617443E+04 -0.16735E-04 -0.21974E-04 1016 0.222E-02 0.138E-02 DAV: 3 -0.142843617271E+04 0.17175E-05 -0.52745E-06 496 0.469E-03 49 F= -.14284362E+04 E0= -.14284520E+04 d E =-.526342E-03 curvature: -1.48 expect dE=-0.239E-02 dE for cont linesearch -0.275E-05 trial: gam= 0.52479 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.207E+00) search vector abs. value= 0.665E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843641173E+04 -0.23730E-03 -0.29701E-02 896 0.291E-01 0.373E-02 DAV: 2 -0.142843646291E+04 -0.51175E-04 -0.66209E-04 1008 0.391E-02 0.236E-02 DAV: 3 -0.142843645833E+04 0.45797E-05 -0.16774E-05 664 0.864E-03 50 F= -.14284365E+04 E0= -.14284523E+04 d E =-.285615E-03 trial-energy change: -0.000286 1 .order -0.000288 -0.000354 -0.000223 step: 0.5578(harm= 0.5578) dis= 0.00115 next Energy= -1428.436650 (dE=-0.477E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843651436E+04 -0.51457E-04 -0.84574E-02 896 0.492E-01 0.661E-02 DAV: 2 -0.142843664935E+04 -0.13499E-03 -0.17931E-03 1032 0.644E-02 0.412E-02 DAV: 3 -0.142843663858E+04 0.10772E-04 -0.54612E-05 1016 0.146E-02 0.239E-02 DAV: 4 -0.142843663777E+04 0.80605E-06 -0.24782E-05 656 0.105E-02 51 F= -.14284366E+04 E0= -.14284525E+04 d E =-.465061E-03 curvature: -1.08 expect dE=-0.165E-02 dE for cont linesearch -0.208E-05 trial: gam= 1.07383 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.206E+00) search vector abs. value= 0.895E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843682100E+04 -0.18242E-03 -0.37672E-02 896 0.327E-01 0.444E-02 DAV: 2 -0.142843688455E+04 -0.63547E-04 -0.83844E-04 1016 0.439E-02 0.285E-02 DAV: 3 -0.142843687906E+04 0.54872E-05 -0.21799E-05 720 0.102E-02 52 F= -.14284369E+04 E0= -.14284527E+04 d E =-.241288E-03 trial-energy change: -0.000241 1 .order -0.000235 -0.000289 -0.000181 step: 0.5518(harm= 0.5518) dis= 0.00141 next Energy= -1428.437025 (dE=-0.388E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843684037E+04 0.44177E-04 -0.10551E-01 896 0.548E-01 0.748E-02 DAV: 2 -0.142843700661E+04 -0.16624E-03 -0.22461E-03 1016 0.719E-02 0.481E-02 DAV: 3 -0.142843699294E+04 0.13669E-04 -0.68297E-05 1072 0.168E-02 0.285E-02 DAV: 4 -0.142843699248E+04 0.45827E-06 -0.38750E-05 872 0.125E-02 53 F= -.14284370E+04 E0= -.14284528E+04 d E =-.354710E-03 curvature: -1.76 expect dE=-0.372E-02 dE for cont linesearch -0.193E-04 ZBRENT: interpolating opt : 0.4609 next Energy= -1428.437007 (dE=-0.369E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843698749E+04 0.54531E-05 -0.72513E-03 896 0.144E-01 0.177E-02 DAV: 2 -0.142843699913E+04 -0.11645E-04 -0.15339E-04 992 0.187E-02 0.121E-02 DAV: 3 -0.142843699787E+04 0.12591E-05 -0.41723E-06 496 0.429E-03 54 F= -.14284370E+04 E0= -.14284528E+04 d E =-.360102E-03 curvature: -1.30 expect dE=-0.199E-02 dE for cont linesearch -0.885E-06 trial: gam= 0.86845 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.782E-04 (trialstep = 0.257E+00) search vector abs. value= 0.842E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843721054E+04 -0.21141E-03 -0.58966E-02 896 0.410E-01 0.534E-02 DAV: 2 -0.142843731612E+04 -0.10558E-03 -0.13449E-03 1040 0.552E-02 0.336E-02 DAV: 3 -0.142843730775E+04 0.83691E-05 -0.33081E-05 832 0.119E-02 55 F= -.14284373E+04 E0= -.14284531E+04 d E =-.309879E-03 trial-energy change: -0.000310 1 .order -0.000314 -0.000411 -0.000218 step: 0.5459(harm= 0.5459) dis= 0.00142 next Energy= -1428.437435 (dE=-0.437E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843731203E+04 0.40884E-05 -0.73700E-02 896 0.458E-01 0.642E-02 DAV: 2 -0.142843743131E+04 -0.11928E-03 -0.15943E-03 1048 0.603E-02 0.395E-02 DAV: 3 -0.142843742265E+04 0.86588E-05 -0.46925E-05 936 0.135E-02 56 F= -.14284374E+04 E0= -.14284532E+04 d E =-.424777E-03 curvature: -1.44 expect dE=-0.213E-02 dE for cont linesearch -0.105E-06 trial: gam= 1.07973 g(F)= 0.148E-02 g(S)= 0.000E+00 ort =-0.248E-04 (trialstep = 0.236E+00) search vector abs. value= 0.112E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843760676E+04 -0.17545E-03 -0.62082E-02 896 0.419E-01 0.571E-02 DAV: 2 -0.142843770138E+04 -0.94619E-04 -0.12578E-03 1024 0.535E-02 0.367E-02 DAV: 3 -0.142843769454E+04 0.68362E-05 -0.34772E-05 856 0.123E-02 57 F= -.14284377E+04 E0= -.14284535E+04 d E =-.271888E-03 trial-energy change: -0.000272 1 .order -0.000272 -0.000343 -0.000201 step: 0.5696(harm= 0.5696) dis= 0.00161 next Energy= -1428.437837 (dE=-0.414E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843763955E+04 0.61821E-04 -0.12509E-01 896 0.595E-01 0.791E-02 DAV: 2 -0.142843783617E+04 -0.19662E-03 -0.25558E-03 1024 0.760E-02 0.511E-02 DAV: 3 -0.142843782211E+04 0.14058E-04 -0.69748E-05 1072 0.171E-02 0.300E-02 DAV: 4 -0.142843782266E+04 -0.54950E-06 -0.37761E-05 864 0.123E-02 58 F= -.14284378E+04 E0= -.14284536E+04 d E =-.400012E-03 curvature: -2.20 expect dE=-0.409E-02 dE for cont linesearch -0.946E-05 trial: gam= 1.23756 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.183E+00) search vector abs. value= 0.185E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843799485E+04 -0.17274E-03 -0.62931E-02 896 0.420E-01 0.558E-02 DAV: 2 -0.142843809964E+04 -0.10479E-03 -0.13354E-03 1024 0.550E-02 0.352E-02 DAV: 3 -0.142843809200E+04 0.76426E-05 -0.31335E-05 800 0.121E-02 59 F= -.14284381E+04 E0= -.14284539E+04 d E =-.269333E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000269 1 .order -0.000255 -0.000291 -0.000220 step: 0.7338(harm= 0.7573) dis= 0.00265 next Energy= -1428.438423 (dE=-0.600E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843742970E+04 0.66994E-03 -0.56130E-01 896 0.125E+00 0.166E-01 DAV: 2 -0.142843832476E+04 -0.89507E-03 -0.11604E-02 1024 0.162E-01 0.105E-01 DAV: 3 -0.142843826000E+04 0.64763E-04 -0.30230E-04 1072 0.350E-02 0.612E-02 DAV: 4 -0.142843826047E+04 -0.46505E-06 -0.16456E-04 1016 0.253E-02 0.170E-02 DAV: 5 -0.142843825973E+04 0.73433E-06 -0.25652E-05 688 0.114E-02 60 F= -.14284383E+04 E0= -.14284541E+04 d E =-.437068E-03 curvature: -4.42 expect dE=-0.134E-01 dE for cont linesearch -0.109E-03 ZBRENT: interpolating opt : 0.5353 next Energy= -1428.438327 (dE=-0.504E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843820693E+04 0.53539E-04 -0.73082E-02 896 0.453E-01 0.582E-02 DAV: 2 -0.142843832100E+04 -0.11407E-03 -0.15134E-03 1024 0.587E-02 0.375E-02 DAV: 3 -0.142843831133E+04 0.96747E-05 -0.39400E-05 888 0.127E-02 61 F= -.14284383E+04 E0= -.14284541E+04 d E =-.488661E-03 curvature: -2.72 expect dE=-0.447E-02 dE for cont linesearch -0.464E-06 trial: gam= 0.74165 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.563E-04 (trialstep = 0.254E+00) search vector abs. value= 0.119E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843851754E+04 -0.19654E-03 -0.80728E-02 896 0.475E-01 0.591E-02 DAV: 2 -0.142843865816E+04 -0.14062E-03 -0.17678E-03 1024 0.631E-02 0.387E-02 DAV: 3 -0.142843864613E+04 0.12029E-04 -0.43052E-05 944 0.138E-02 0.233E-02 DAV: 4 -0.142843864462E+04 0.15145E-05 -0.26505E-05 728 0.102E-02 62 F= -.14284386E+04 E0= -.14284544E+04 d E =-.333290E-03 trial-energy change: -0.000333 1 .order -0.000321 -0.000429 -0.000214 step: 0.5074(harm= 0.5074) dis= 0.00130 next Energy= -1428.438740 (dE=-0.428E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843866886E+04 -0.22727E-04 -0.79976E-02 896 0.473E-01 0.634E-02 DAV: 2 -0.142843880172E+04 -0.13286E-03 -0.17092E-03 1024 0.624E-02 0.403E-02 DAV: 3 -0.142843879127E+04 0.10449E-04 -0.45285E-05 960 0.141E-02 0.241E-02 DAV: 4 -0.142843879129E+04 -0.22279E-07 -0.27732E-05 776 0.104E-02 63 F= -.14284388E+04 E0= -.14284546E+04 d E =-.479965E-03 curvature: -1.79 expect dE=-0.259E-02 dE for cont linesearch -0.128E-05 trial: gam= 0.83184 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.921E-04 (trialstep = 0.305E+00) search vector abs. value= 0.985E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843899139E+04 -0.20012E-03 -0.91732E-02 896 0.508E-01 0.679E-02 DAV: 2 -0.142843914685E+04 -0.15546E-03 -0.20007E-03 1040 0.677E-02 0.450E-02 DAV: 3 -0.142843913294E+04 0.13909E-04 -0.57282E-05 1048 0.160E-02 0.270E-02 DAV: 4 -0.142843913235E+04 0.58869E-06 -0.32624E-05 848 0.115E-02 64 F= -.14284391E+04 E0= -.14284549E+04 d E =-.341065E-03 trial-energy change: -0.000341 1 .order -0.000312 -0.000464 -0.000161 step: 0.4657(harm= 0.4657) dis= 0.00122 next Energy= -1428.439146 (dE=-0.355E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843914872E+04 -0.15779E-04 -0.25718E-02 896 0.269E-01 0.371E-02 DAV: 2 -0.142843919304E+04 -0.44322E-04 -0.56645E-04 1040 0.361E-02 0.243E-02 DAV: 3 -0.142843918915E+04 0.38965E-05 -0.13925E-05 600 0.865E-03 65 F= -.14284392E+04 E0= -.14284550E+04 d E =-.397858E-03 curvature: -1.51 expect dE=-0.190E-02 dE for cont linesearch -0.210E-05 trial: gam= 0.98345 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.301E+00) search vector abs. value= 0.110E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843936645E+04 -0.17341E-03 -0.97740E-02 896 0.523E-01 0.700E-02 DAV: 2 -0.142843951958E+04 -0.15312E-03 -0.20116E-03 1024 0.675E-02 0.453E-02 DAV: 3 -0.142843950751E+04 0.12066E-04 -0.54432E-05 1032 0.151E-02 0.263E-02 DAV: 4 -0.142843950819E+04 -0.67732E-06 -0.31521E-05 808 0.113E-02 66 F= -.14284395E+04 E0= -.14284553E+04 d E =-.319039E-03 trial-energy change: -0.000319 1 .order -0.000297 -0.000414 -0.000181 step: 0.5340(harm= 0.5340) dis= 0.00142 next Energy= -1428.439556 (dE=-0.367E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843953198E+04 -0.24471E-04 -0.59128E-02 896 0.407E-01 0.542E-02 DAV: 2 -0.142843963081E+04 -0.98834E-04 -0.12575E-03 1024 0.534E-02 0.350E-02 DAV: 3 -0.142843962316E+04 0.76576E-05 -0.30210E-05 800 0.121E-02 67 F= -.14284396E+04 E0= -.14284554E+04 d E =-.434009E-03 curvature: -2.14 expect dE=-0.270E-02 dE for cont linesearch -0.130E-04 ZBRENT: increasing intervall opt : 0.9999 next Energy= -1428.439585 (dE=-0.396E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843916777E+04 0.46305E-03 -0.23374E-01 896 0.809E-01 0.108E-01 DAV: 2 -0.142843953331E+04 -0.36555E-03 -0.47973E-03 1016 0.104E-01 0.699E-02 DAV: 3 -0.142843950439E+04 0.28922E-04 -0.13021E-04 1080 0.234E-02 0.407E-02 DAV: 4 -0.142843950565E+04 -0.12580E-05 -0.73718E-05 992 0.172E-02 68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.316503E-03 curvature: 6.23 expect dE= 0.305E-01 dE for cont linesearch 0.535E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6320 next Energy= -1428.439636 (dE=-0.447E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843943189E+04 0.72506E-04 -0.14604E-01 896 0.640E-01 0.808E-02 DAV: 2 -0.142843966000E+04 -0.22812E-03 -0.30220E-03 1016 0.825E-02 0.537E-02 DAV: 3 -0.142843963859E+04 0.21418E-04 -0.79918E-05 1064 0.181E-02 0.311E-02 DAV: 4 -0.142843963690E+04 0.16855E-05 -0.42793E-05 920 0.131E-02 69 F= -.14284396E+04 E0= -.14284555E+04 d E =-.447752E-03 curvature: -0.15 expect dE=-0.259E-03 dE for cont linesearch -0.473E-06 trial: gam= 1.35071 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.181E+00) search vector abs. value= 0.224E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843980879E+04 -0.17021E-03 -0.72387E-02 896 0.449E-01 0.566E-02 DAV: 2 -0.142843992083E+04 -0.11204E-03 -0.14738E-03 1000 0.578E-02 0.374E-02 DAV: 3 -0.142843991072E+04 0.10109E-04 -0.36962E-05 880 0.126E-02 0.218E-02 DAV: 4 -0.142843991022E+04 0.50226E-06 -0.24843E-05 712 0.983E-03 70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.273316E-03 trial-energy change: -0.000273 1 .order -0.000277 -0.000363 -0.000190 step: 0.3796(harm= 0.3796) dis= 0.00146 next Energy= -1428.440018 (dE=-0.381E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843995439E+04 -0.43670E-04 -0.88029E-02 896 0.495E-01 0.652E-02 DAV: 2 -0.142844009703E+04 -0.14264E-03 -0.18338E-03 1000 0.645E-02 0.423E-02 DAV: 3 -0.142844008594E+04 0.11093E-04 -0.46518E-05 976 0.145E-02 0.251E-02 DAV: 4 -0.142844008630E+04 -0.35889E-06 -0.30621E-05 824 0.109E-02 71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.449399E-03 curvature: -2.11 expect dE=-0.240E-02 dE for cont linesearch -0.125E-04 ZBRENT: increasing intervall opt : 0.7770 next Energy= -1428.439958 (dE=-0.321E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843953044E+04 0.55550E-03 -0.35150E-01 896 0.990E-01 0.129E-01 DAV: 2 -0.142844009339E+04 -0.56295E-03 -0.72781E-03 1000 0.128E-01 0.842E-02 DAV: 3 -0.142844004832E+04 0.45070E-04 -0.18881E-04 1080 0.287E-02 0.498E-02 DAV: 4 -0.142844004859E+04 -0.27532E-06 -0.11801E-04 1024 0.215E-02 0.143E-02 DAV: 5 -0.142844004792E+04 0.67282E-06 -0.18484E-05 600 0.996E-03 72 F= -.14284400E+04 E0= -.14284558E+04 d E =-.411021E-03 curvature: 21.74 expect dE= 0.887E-01 dE for cont linesearch 0.698E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4989 next Energy= -1428.440108 (dE=-0.471E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843989183E+04 0.15676E-03 -0.17147E-01 896 0.691E-01 0.892E-02 DAV: 2 -0.142844015456E+04 -0.26273E-03 -0.35065E-03 1000 0.894E-02 0.585E-02 DAV: 3 -0.142844013113E+04 0.23432E-04 -0.95004E-05 1072 0.199E-02 0.342E-02 DAV: 4 -0.142844012989E+04 0.12369E-05 -0.55850E-05 976 0.147E-02 73 F= -.14284401E+04 E0= -.14284559E+04 d E =-.492994E-03 curvature: -0.68 expect dE=-0.110E-02 dE for cont linesearch -0.594E-05 ZBRENT: bisectioning opt : 0.6380 next Energy= -1428.440198 (dE=-0.561E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844006204E+04 0.69093E-04 -0.42581E-02 896 0.345E-01 0.431E-02 DAV: 2 -0.142844012663E+04 -0.64594E-04 -0.86113E-04 992 0.442E-02 0.287E-02 DAV: 3 -0.142844012045E+04 0.61828E-05 -0.20894E-05 728 0.961E-03 74 F= -.14284401E+04 E0= -.14284559E+04 d E =-.483550E-03 curvature: -7.75 expect dE=-0.199E-01 dE for cont linesearch -0.266E-04 trial: gam= 1.54812 g(F)= 0.258E-02 g(S)= 0.000E+00 ort =-0.277E-03 (trialstep = 0.110E+00) search vector abs. value= 0.553E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844023654E+04 -0.10990E-03 -0.66498E-02 896 0.430E-01 0.576E-02 DAV: 2 -0.142844033633E+04 -0.99793E-04 -0.13213E-03 1008 0.546E-02 0.369E-02 DAV: 3 -0.142844032925E+04 0.70766E-05 -0.33377E-05 840 0.120E-02 75 F= -.14284403E+04 E0= -.14284561E+04 d E =-.208802E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000209 1 .order -0.000211 -0.000236 -0.000186 step: 0.4405(harm= 0.5155) dis= 0.00281 next Energy= -1428.440674 (dE=-0.553E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843978322E+04 0.55311E-03 -0.60182E-01 896 0.129E+00 0.170E-01 DAV: 2 -0.142844071782E+04 -0.93460E-03 -0.12187E-02 1000 0.165E-01 0.110E-01 DAV: 3 -0.142844064914E+04 0.68682E-04 -0.31068E-04 1080 0.360E-02 0.640E-02 DAV: 4 -0.142844065241E+04 -0.32660E-05 -0.18306E-04 1008 0.266E-02 0.178E-02 DAV: 5 -0.142844065107E+04 0.13382E-05 -0.30131E-05 744 0.124E-02 76 F= -.14284407E+04 E0= -.14284564E+04 d E =-.530619E-03 curvature: -6.41 expect dE=-0.188E-01 dE for cont linesearch -0.184E-05 trial: gam= 0.66056 g(F)= 0.292E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.176E+00) search vector abs. value= 0.272E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844096470E+04 -0.31229E-03 -0.87082E-02 896 0.494E-01 0.654E-02 DAV: 2 -0.142844111167E+04 -0.14697E-03 -0.18621E-03 1024 0.646E-02 0.414E-02 DAV: 3 -0.142844110119E+04 0.10482E-04 -0.46564E-05 968 0.142E-02 0.242E-02 DAV: 4 -0.142844110154E+04 -0.34969E-06 -0.25166E-05 712 0.101E-02 77 F= -.14284411E+04 E0= -.14284568E+04 d E =-.450473E-03 trial-energy change: -0.000450 1 .order -0.000428 -0.000530 -0.000326 step: 0.4571(harm= 0.4571) dis= 0.00212 next Energy= -1428.441338 (dE=-0.687E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844109149E+04 0.97064E-05 -0.22126E-01 896 0.787E-01 0.105E-01 DAV: 2 -0.142844145613E+04 -0.36465E-03 -0.47235E-03 1024 0.103E-01 0.663E-02 DAV: 3 -0.142844142838E+04 0.27750E-04 -0.12470E-04 1080 0.229E-02 0.390E-02 DAV: 4 -0.142844142872E+04 -0.33216E-06 -0.66515E-05 1008 0.162E-02 78 F= -.14284414E+04 E0= -.14284571E+04 d E =-.777647E-03 curvature: -2.07 expect dE=-0.425E-02 dE for cont linesearch -0.339E-08 trial: gam= 0.77199 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.668E-05 (trialstep = 0.232E+00) search vector abs. value= 0.183E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844169336E+04 -0.26498E-03 -0.96184E-02 896 0.521E-01 0.704E-02 DAV: 2 -0.142844185203E+04 -0.15867E-03 -0.20733E-03 1032 0.688E-02 0.465E-02 DAV: 3 -0.142844183838E+04 0.13647E-04 -0.56474E-05 1040 0.163E-02 0.281E-02 DAV: 4 -0.142844183843E+04 -0.55108E-07 -0.40091E-05 888 0.122E-02 79 F= -.14284418E+04 E0= -.14284575E+04 d E =-.409718E-03 trial-energy change: -0.000410 1 .order -0.000367 -0.000479 -0.000254 step: 0.3319(harm= 0.4961) dis= 0.00133 next Energy= -1428.441896 (dE=-0.468E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844191406E+04 -0.75685E-04 -0.17715E-02 896 0.224E-01 0.307E-02 DAV: 2 -0.142844194407E+04 -0.30005E-04 -0.39058E-04 1040 0.299E-02 0.202E-02 DAV: 3 -0.142844194127E+04 0.28003E-05 -0.86546E-06 528 0.717E-03 80 F= -.14284419E+04 E0= -.14284576E+04 d E =-.512553E-03 curvature: -1.35 expect dE=-0.132E-02 dE for cont linesearch -0.531E-04 ZBRENT: increasing intervall opt : 0.5308 next Energy= -1428.442061 (dE=-0.632E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844191875E+04 0.25323E-04 -0.69737E-02 896 0.444E-01 0.599E-02 DAV: 2 -0.142844202574E+04 -0.10699E-03 -0.14436E-03 1032 0.576E-02 0.393E-02 DAV: 3 -0.142844201637E+04 0.93641E-05 -0.39421E-05 904 0.134E-02 81 F= -.14284420E+04 E0= -.14284577E+04 d E =-.587659E-03 curvature: -3.04 expect dE=-0.649E-02 dE for cont linesearch -0.161E-06 trial: gam= 1.19413 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.311E-04 (trialstep = 0.190E+00) search vector abs. value= 0.281E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844219685E+04 -0.17111E-03 -0.10155E-01 896 0.533E-01 0.725E-02 DAV: 2 -0.142844235249E+04 -0.15564E-03 -0.20750E-03 1016 0.684E-02 0.454E-02 DAV: 3 -0.142844234184E+04 0.10648E-04 -0.58787E-05 1048 0.152E-02 0.260E-02 DAV: 4 -0.142844234258E+04 -0.73513E-06 -0.29227E-05 760 0.109E-02 82 F= -.14284423E+04 E0= -.14284580E+04 d E =-.326205E-03 trial-energy change: -0.000326 1 .order -0.000304 -0.000398 -0.000210 step: 0.4022(harm= 0.4022) dis= 0.00209 next Energy= -1428.442438 (dE=-0.421E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844233498E+04 0.68624E-05 -0.12861E-01 896 0.599E-01 0.791E-02 DAV: 2 -0.142844254706E+04 -0.21207E-03 -0.27186E-03 1016 0.780E-02 0.499E-02 DAV: 3 -0.142844253193E+04 0.15125E-04 -0.67983E-05 1056 0.171E-02 0.293E-02 DAV: 4 -0.142844253234E+04 -0.41154E-06 -0.40048E-05 856 0.124E-02 83 F= -.14284425E+04 E0= -.14284582E+04 d E =-.515968E-03 curvature: -2.70 expect dE=-0.466E-02 dE for cont linesearch -0.353E-05 trial: gam= 0.43050 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.232E+00) search vector abs. value= 0.710E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844280969E+04 -0.27776E-03 -0.39244E-02 896 0.331E-01 0.463E-02 DAV: 2 -0.142844287735E+04 -0.67661E-04 -0.88513E-04 1048 0.454E-02 0.293E-02 DAV: 3 -0.142844287098E+04 0.63710E-05 -0.25666E-05 768 0.110E-02 84 F= -.14284429E+04 E0= -.14284585E+04 d E =-.338634E-03 trial-energy change: -0.000339 1 .order -0.000329 -0.000420 -0.000239 step: 0.5395(harm= 0.5395) dis= 0.00137 next Energy= -1428.443020 (dE=-0.487E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844289075E+04 -0.13403E-04 -0.67485E-02 896 0.435E-01 0.624E-02 DAV: 2 -0.142844299851E+04 -0.10776E-03 -0.14562E-03 1048 0.582E-02 0.394E-02 DAV: 3 -0.142844298826E+04 0.10243E-04 -0.47352E-05 984 0.138E-02 0.228E-02 DAV: 4 -0.142844298789E+04 0.37432E-06 -0.22921E-05 712 0.960E-03 85 F= -.14284430E+04 E0= -.14284586E+04 d E =-.455546E-03 curvature: -1.06 expect dE=-0.236E-02 dE for cont linesearch -0.138E-04 ZBRENT: interpolating opt : 0.4695 next Energy= -1428.442999 (dE=-0.466E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844298960E+04 -0.13328E-05 -0.35194E-03 896 0.995E-02 0.125E-02 DAV: 2 -0.142844299485E+04 -0.52563E-05 -0.76539E-05 984 0.133E-02 86 F= -.14284430E+04 E0= -.14284586E+04 d E =-.462510E-03 curvature: -0.82 expect dE=-0.133E-02 dE for cont linesearch -0.587E-06 trial: gam= 1.09261 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.194E+00) search vector abs. value= 0.103E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844318673E+04 -0.19713E-03 -0.38596E-02 896 0.330E-01 0.415E-02 DAV: 2 -0.142844325533E+04 -0.68599E-04 -0.84950E-04 1016 0.441E-02 0.265E-02 DAV: 3 -0.142844325018E+04 0.51478E-05 -0.20195E-05 704 0.975E-03 87 F= -.14284433E+04 E0= -.14284589E+04 d E =-.255327E-03 trial-energy change: -0.000255 1 .order -0.000262 -0.000329 -0.000194 step: 0.4744(harm= 0.4744) dis= 0.00146 next Energy= -1428.443397 (dE=-0.402E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844327390E+04 -0.18569E-04 -0.80261E-02 896 0.475E-01 0.654E-02 DAV: 2 -0.142844340178E+04 -0.12788E-03 -0.16835E-03 1056 0.622E-02 0.419E-02 DAV: 3 -0.142844339158E+04 0.10197E-04 -0.49082E-05 992 0.144E-02 0.246E-02 DAV: 4 -0.142844339148E+04 0.10512E-06 -0.27631E-05 768 0.103E-02 88 F= -.14284434E+04 E0= -.14284590E+04 d E =-.396627E-03 curvature: -1.43 expect dE=-0.201E-02 dE for cont linesearch -0.504E-06 trial: gam= 0.74613 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.600E-04 (trialstep = 0.250E+00) search vector abs. value= 0.702E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844358258E+04 -0.19100E-03 -0.46726E-02 896 0.361E-01 0.484E-02 DAV: 2 -0.142844366487E+04 -0.82289E-04 -0.10362E-03 1048 0.481E-02 0.303E-02 DAV: 3 -0.142844365830E+04 0.65716E-05 -0.24733E-05 744 0.104E-02 89 F= -.14284437E+04 E0= -.14284593E+04 d E =-.266820E-03 trial-energy change: -0.000267 1 .order -0.000260 -0.000339 -0.000181 step: 0.5364(harm= 0.5364) dis= 0.00139 next Energy= -1428.443755 (dE=-0.364E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844365148E+04 0.13386E-04 -0.60479E-02 896 0.411E-01 0.566E-02 DAV: 2 -0.142844375006E+04 -0.98578E-04 -0.12807E-03 1040 0.536E-02 0.353E-02 DAV: 3 -0.142844374250E+04 0.75607E-05 -0.36310E-05 920 0.118E-02 90 F= -.14284437E+04 E0= -.14284594E+04 d E =-.351022E-03 curvature: -1.39 expect dE=-0.234E-02 dE for cont linesearch -0.239E-05 trial: gam= 1.29887 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.163E+00) search vector abs. value= 0.132E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844390234E+04 -0.15228E-03 -0.35051E-02 896 0.313E-01 0.435E-02 DAV: 2 -0.142844395808E+04 -0.55742E-04 -0.72768E-04 1040 0.405E-02 0.275E-02 DAV: 3 -0.142844395383E+04 0.42566E-05 -0.18405E-05 696 0.924E-03 91 F= -.14284440E+04 E0= -.14284596E+04 d E =-.211326E-03 trial-energy change: -0.000211 1 .order -0.000212 -0.000252 -0.000172 step: 0.5143(harm= 0.5143) dis= 0.00188 next Energy= -1428.444140 (dE=-0.398E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844385828E+04 0.99800E-04 -0.16453E-01 896 0.678E-01 0.902E-02 DAV: 2 -0.142844413322E+04 -0.27494E-03 -0.34924E-03 1040 0.883E-02 0.581E-02 DAV: 3 -0.142844411216E+04 0.21062E-04 -0.90119E-05 1096 0.195E-02 0.342E-02 DAV: 4 -0.142844411187E+04 0.28875E-06 -0.51554E-05 952 0.139E-02 92 F= -.14284441E+04 E0= -.14284597E+04 d E =-.369367E-03 curvature: -2.20 expect dE=-0.355E-02 dE for cont linesearch -0.159E-04 trial: gam= 0.82802 g(F)= 0.161E-02 g(S)= 0.000E+00 ort =-0.309E-03 (trialstep = 0.233E+00) search vector abs. value= 0.102E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844429757E+04 -0.18542E-03 -0.54871E-02 896 0.390E-01 0.529E-02 DAV: 2 -0.142844438948E+04 -0.91904E-04 -0.11878E-03 1048 0.516E-02 0.339E-02 DAV: 3 -0.142844438234E+04 0.71382E-05 -0.29903E-05 840 0.117E-02 93 F= -.14284444E+04 E0= -.14284600E+04 d E =-.270472E-03 trial-energy change: -0.000270 1 .order -0.000255 -0.000316 -0.000195 step: 0.6104(harm= 0.6104) dis= 0.00197 next Energy= -1428.444525 (dE=-0.413E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844429007E+04 0.99409E-04 -0.14187E-01 896 0.627E-01 0.860E-02 DAV: 2 -0.142844451097E+04 -0.22090E-03 -0.29497E-03 1040 0.816E-02 0.549E-02 DAV: 3 -0.142844449423E+04 0.16736E-04 -0.85370E-05 1080 0.184E-02 0.317E-02 DAV: 4 -0.142844449523E+04 -0.99390E-06 -0.44383E-05 896 0.130E-02 94 F= -.14284445E+04 E0= -.14284602E+04 d E =-.383357E-03 curvature: -2.29 expect dE=-0.625E-02 dE for cont linesearch -0.354E-04 ZBRENT: interpolating opt : 0.4891 next Energy= -1428.444519 (dE=-0.407E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844448346E+04 0.10772E-04 -0.14600E-02 896 0.202E-01 0.254E-02 DAV: 2 -0.142844450547E+04 -0.22006E-04 -0.30336E-04 1032 0.261E-02 0.170E-02 DAV: 3 -0.142844450302E+04 0.24424E-05 -0.78046E-06 528 0.568E-03 95 F= -.14284445E+04 E0= -.14284602E+04 d E =-.391155E-03 curvature: -1.56 expect dE=-0.280E-02 dE for cont linesearch -0.156E-05 trial: gam= 0.97144 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.250E+00) search vector abs. value= 0.116E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844475815E+04 -0.25268E-03 -0.74046E-02 896 0.454E-01 0.590E-02 DAV: 2 -0.142844488239E+04 -0.12424E-03 -0.16062E-03 1040 0.600E-02 0.379E-02 DAV: 3 -0.142844487216E+04 0.10222E-04 -0.41729E-05 968 0.132E-02 0.224E-02 DAV: 4 -0.142844487168E+04 0.48675E-06 -0.22975E-05 688 0.959E-03 96 F= -.14284449E+04 E0= -.14284605E+04 d E =-.368654E-03 trial-energy change: -0.000369 1 .order -0.000357 -0.000473 -0.000241 step: 0.5081(harm= 0.5081) dis= 0.00166 next Energy= -1428.444984 (dE=-0.481E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844491604E+04 -0.43874E-04 -0.79359E-02 896 0.470E-01 0.636E-02 DAV: 2 -0.142844504813E+04 -0.13210E-03 -0.17109E-03 1048 0.621E-02 0.401E-02 DAV: 3 -0.142844503813E+04 0.10001E-04 -0.45747E-05 984 0.140E-02 0.237E-02 DAV: 4 -0.142844503840E+04 -0.26856E-06 -0.25434E-05 720 0.101E-02 97 F= -.14284450E+04 E0= -.14284607E+04 d E =-.535378E-03 curvature: -1.56 expect dE=-0.202E-02 dE for cont linesearch -0.183E-05 trial: gam= 0.77617 g(F)= 0.130E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.301E+00) search vector abs. value= 0.847E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844523944E+04 -0.20131E-03 -0.76842E-02 896 0.464E-01 0.617E-02 DAV: 2 -0.142844536540E+04 -0.12595E-03 -0.16517E-03 1040 0.611E-02 0.410E-02 DAV: 3 -0.142844535419E+04 0.11205E-04 -0.46524E-05 1000 0.144E-02 0.246E-02 DAV: 4 -0.142844535373E+04 0.46360E-06 -0.28004E-05 792 0.102E-02 98 F= -.14284454E+04 E0= -.14284610E+04 d E =-.315327E-03 trial-energy change: -0.000315 1 .order -0.000291 -0.000419 -0.000163 step: 0.4937(harm= 0.4937) dis= 0.00131 next Energy= -1428.445382 (dE=-0.343E-03) reached required accuracy - stopping structural energy minimisation