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 0.63783E-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 0.10455E-04 -0.25060E-05 800 0.116E-02 0.769E-03 DAV: 9 -0.142824229965E+04 0.43673E-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 -0.33603E-04 -0.17061E-03 1032 0.782E-02 0.666E-02 DAV: 6 -0.142839665145E+04 0.95863E-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 0.30384E-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 -0.70322E-05 -0.55435E-04 1064 0.471E-02 0.459E-02 DAV: 6 -0.142840960256E+04 0.46616E-05 -0.14748E-04 1016 0.216E-02 0.236E-02 DAV: 7 -0.142840959661E+04 0.59488E-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 0.18477E-04 -0.31067E-04 1016 0.315E-02 0.257E-02 DAV: 5 -0.142841179533E+04 -0.14606E-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 -0.142841068694E+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 0.39233E-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 -0.16323E-05 -0.84752E-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 -0.142841996329E+04 -0.75159E-03 -0.10106E-02 1056 0.153E-01 0.927E-02 DAV: 3 -0.142841988627E+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 -0.142841986277E+04 0.11022E-05 -0.22210E-05 712 0.104E-02 8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215199E-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 -0.85484E-05 -0.19068E-03 912 0.748E-02 0.104E-02 DAV: 2 -0.142841987509E+04 -0.26706E-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 0.49444E-04 -0.25982E-04 1072 0.310E-02 0.519E-02 DAV: 4 -0.142842172066E+04 0.13250E-04 -0.10714E-04 1000 0.196E-02 0.169E-02 DAV: 5 -0.142842172072E+04 -0.59234E-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 -0.25796E-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 0.15336E-05 -0.62556E-06 528 0.541E-03 11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189004E-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 0.50479E-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 0.23591E-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 0.16407E-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 -0.142842442719E+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 0.69509E-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 0.45905E-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 -0.54584E-04 -0.33015E-02 896 0.304E-01 0.435E-02 DAV: 2 -0.142842556480E+04 -0.55254E-04 -0.73915E-04 1032 0.407E-02 0.250E-02 DAV: 3 -0.142842556215E+04 0.26530E-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 -0.29229E-06 -0.36958E-05 872 0.129E-02 18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.798394E-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 =-.115406E-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 -0.57112E-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 -0.47506E-06 -0.52560E-05 960 0.150E-02 20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839686E-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 -0.39520E-02 896 0.331E-01 0.471E-02 DAV: 2 -0.142842776401E+04 -0.66696E-04 -0.87510E-04 1024 0.441E-02 0.280E-02 DAV: 3 -0.142842775976E+04 0.42556E-05 -0.23590E-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 0.22084E-03 -0.15641E-01 896 0.659E-01 0.910E-02 DAV: 2 -0.142842779646E+04 -0.25329E-03 -0.33302E-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 -0.142842778091E+04 -0.52267E-06 -0.45665E-05 936 0.141E-02 22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106470E-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 0.84710E-05 -0.40647E-02 896 0.336E-01 0.427E-02 DAV: 2 -0.142842784036E+04 -0.68447E-04 -0.87257E-04 1016 0.438E-02 0.272E-02 DAV: 3 -0.142842783499E+04 0.53748E-05 -0.23850E-05 736 0.963E-03 23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111878E-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 =-.648772E-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 -0.142842889211E+04 0.27247E-04 -0.13460E-04 1072 0.242E-02 0.419E-02 DAV: 4 -0.142842889208E+04 0.20227E-07 -0.82104E-05 992 0.180E-02 25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105710E-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 -0.95791E-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 0.12360E-04 -0.63322E-05 1064 0.161E-02 0.267E-02 DAV: 4 -0.142842958055E+04 0.29983E-06 -0.33230E-05 816 0.117E-02 26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688467E-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 0.22016E-04 -0.11400E-04 1064 0.213E-02 0.357E-02 DAV: 4 -0.142842993576E+04 0.10712E-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 0.11293E-04 -0.52107E-05 1016 0.153E-02 0.260E-02 DAV: 4 -0.142843047181E+04 0.26398E-06 -0.32590E-05 832 0.112E-02 28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.536053E-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 -0.47607E-03 -0.62312E-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 0.17842E-05 -0.97957E-05 1000 0.196E-02 29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926650E-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 -0.142843152856E+04 -0.24075E-03 -0.31866E-03 1040 0.849E-02 0.561E-02 DAV: 3 -0.142843150987E+04 0.18690E-04 -0.87539E-05 1080 0.197E-02 0.338E-02 DAV: 4 -0.142843150896E+04 0.90896E-06 -0.52889E-05 936 0.144E-02 30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.646553E-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 -0.31229E-02 896 0.295E-01 0.419E-02 DAV: 2 -0.142843167606E+04 -0.50501E-04 -0.67480E-04 1040 0.392E-02 0.260E-02 DAV: 3 -0.142843167202E+04 0.40365E-05 -0.16977E-05 680 0.921E-03 31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.809612E-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 -0.142843157894E+04 0.97117E-04 -0.12343E-01 896 0.587E-01 0.807E-02 DAV: 2 -0.142843176679E+04 -0.18785E-03 -0.25258E-03 1040 0.755E-02 0.512E-02 DAV: 3 -0.142843175202E+04 0.14765E-04 -0.70962E-05 1080 0.172E-02 0.301E-02 DAV: 4 -0.142843175119E+04 0.83356E-06 -0.38823E-05 888 0.125E-02 32 F= -.14284318E+04 E0= -.14284474E+04 d E =-.888780E-03 curvature: -3.02 expect dE=-0.123E-01 dE for cont linesearch -0.383E-04 trial: gam= 1.23553 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 -0.142843205548E+04 -0.30346E-03 -0.15344E-01 896 0.652E-01 0.882E-02 DAV: 2 -0.142843229982E+04 -0.24434E-03 -0.31838E-03 1032 0.846E-02 0.551E-02 DAV: 3 -0.142843228099E+04 0.18828E-04 -0.81060E-05 1072 0.190E-02 0.331E-02 DAV: 4 -0.142843228051E+04 0.47828E-06 -0.49666E-05 928 0.141E-02 33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.529324E-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 -0.142843239669E+04 -0.11570E-03 -0.38690E-02 896 0.327E-01 0.461E-02 DAV: 2 -0.142843245832E+04 -0.61636E-04 -0.81513E-04 1040 0.430E-02 0.282E-02 DAV: 3 -0.142843245349E+04 0.48331E-05 -0.19357E-05 712 0.990E-03 34 F= -.14284325E+04 E0= -.14284481E+04 d E =-.702300E-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 -0.142843240438E+04 0.53940E-04 -0.15290E-01 896 0.651E-01 0.892E-02 DAV: 2 -0.142843263533E+04 -0.23095E-03 -0.30725E-03 1040 0.830E-02 0.558E-02 DAV: 3 -0.142843261753E+04 0.17799E-04 -0.81577E-05 1064 0.186E-02 0.326E-02 DAV: 4 -0.142843261734E+04 0.18846E-06 -0.45903E-05 912 0.137E-02 35 F= -.14284326E+04 E0= -.14284483E+04 d E =-.866151E-03 curvature: -4.40 expect dE=-0.149E-01 dE for cont linesearch -0.853E-06 trial: gam= 0.50819 g(F)= 0.339E-02 g(S)= 0.000E+00 ort =-0.972E-04 (trialstep = 0.236E+00) search vector abs. value= 0.158E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843307501E+04 -0.45748E-03 -0.85070E-02 896 0.489E-01 0.679E-02 DAV: 2 -0.142843321331E+04 -0.13830E-03 -0.18640E-03 1040 0.658E-02 0.443E-02 DAV: 3 -0.142843319834E+04 0.14971E-04 -0.54377E-05 1024 0.159E-02 0.268E-02 DAV: 4 -0.142843319659E+04 0.17563E-05 -0.38231E-05 872 0.120E-02 36 F= -.14284332E+04 E0= -.14284489E+04 d E =-.579246E-03 trial-energy change: -0.000579 1 .order -0.000546 -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 -0.142843326049E+04 -0.62148E-04 -0.33352E-02 896 0.306E-01 0.436E-02 DAV: 2 -0.142843331522E+04 -0.54727E-04 -0.73787E-04 1048 0.414E-02 0.281E-02 DAV: 3 -0.142843330920E+04 0.60146E-05 -0.19294E-05 688 0.100E-02 37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.691863E-03 curvature: -0.91 expect dE=-0.174E-02 dE for cont linesearch -0.184E-05 trial: gam= 0.59163 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 -0.142843365229E+04 -0.33707E-03 -0.51079E-02 896 0.383E-01 0.521E-02 DAV: 2 -0.142843373095E+04 -0.78660E-04 -0.10487E-03 1048 0.492E-02 0.342E-02 DAV: 3 -0.142843372341E+04 0.75402E-05 -0.31312E-05 808 0.119E-02 38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.414208E-03 trial-energy change: -0.000414 1 .order -0.000418 -0.000535 -0.000300 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 -0.142843378310E+04 -0.52148E-04 -0.83936E-02 896 0.490E-01 0.674E-02 DAV: 2 -0.142843391049E+04 -0.12738E-03 -0.17003E-03 1048 0.626E-02 0.445E-02 DAV: 3 -0.142843389801E+04 0.12473E-04 -0.52502E-05 984 0.153E-02 0.263E-02 DAV: 4 -0.142843389725E+04 0.75876E-06 -0.29977E-05 800 0.114E-02 39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.588048E-03 curvature: -1.16 expect dE=-0.307E-02 dE for cont linesearch -0.254E-05 trial: gam= 1.48332 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 -0.142843414544E+04 -0.24743E-03 -0.31959E-02 896 0.300E-01 0.404E-02 DAV: 2 -0.142843419536E+04 -0.49919E-04 -0.65503E-04 1016 0.388E-02 0.258E-02 DAV: 3 -0.142843419156E+04 0.37925E-05 -0.16576E-05 640 0.896E-03 40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.294312E-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= 0.00199 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 0.59319E-04 -0.28592E-01 896 0.898E-01 0.118E-01 DAV: 2 -0.142843456365E+04 -0.42761E-03 -0.56508E-03 1016 0.113E-01 0.767E-02 DAV: 3 -0.142843452958E+04 0.34074E-04 -0.16061E-04 1056 0.257E-02 0.450E-02 DAV: 4 -0.142843452929E+04 0.28957E-06 -0.92581E-05 1016 0.192E-02 41 F= -.14284345E+04 E0= -.14284503E+04 d E =-.632032E-03 curvature: -2.21 expect dE=-0.557E-02 dE for cont linesearch -0.271E-04 trial: gam= 0.86684 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 -0.142843481290E+04 -0.28332E-03 -0.68128E-02 896 0.438E-01 0.611E-02 DAV: 2 -0.142843492482E+04 -0.11192E-03 -0.14805E-03 1032 0.585E-02 0.382E-02 DAV: 3 -0.142843491713E+04 0.76933E-05 -0.44678E-05 944 0.135E-02 42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.387842E-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 -0.142843482001E+04 0.10482E-03 -0.17860E-01 896 0.710E-01 0.992E-02 DAV: 2 -0.142843509443E+04 -0.27442E-03 -0.37079E-03 1032 0.922E-02 0.626E-02 DAV: 3 -0.142843507418E+04 0.20245E-04 -0.11785E-04 1064 0.208E-02 0.361E-02 DAV: 4 -0.142843507393E+04 0.25323E-06 -0.51301E-05 992 0.149E-02 43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.544642E-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 -0.142843506531E+04 0.88744E-05 -0.17238E-02 896 0.221E-01 0.277E-02 DAV: 2 -0.142843509212E+04 -0.26810E-04 -0.36054E-04 1016 0.286E-02 0.185E-02 DAV: 3 -0.142843508919E+04 0.29302E-05 -0.90508E-06 520 0.613E-03 44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559901E-03 curvature: -1.48 expect dE=-0.287E-02 dE for cont linesearch -0.127E-05 trial: gam= 0.62472 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 -0.142843539731E+04 -0.30520E-03 -0.56986E-02 896 0.404E-01 0.533E-02 DAV: 2 -0.142843549932E+04 -0.10200E-03 -0.13069E-03 1024 0.549E-02 0.341E-02 DAV: 3 -0.142843549086E+04 0.84609E-05 -0.36906E-05 864 0.126E-02 45 F= -.14284355E+04 E0= -.14284513E+04 d E =-.401670E-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 -0.142843553226E+04 -0.32944E-04 -0.77436E-02 896 0.471E-01 0.675E-02 DAV: 2 -0.142843565707E+04 -0.12480E-03 -0.16789E-03 1032 0.621E-02 0.426E-02 DAV: 3 -0.142843564699E+04 0.10078E-04 -0.54585E-05 1024 0.148E-02 0.247E-02 DAV: 4 -0.142843564628E+04 0.71089E-06 -0.22293E-05 648 0.103E-02 46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.557089E-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 -0.142843587518E+04 -0.22820E-03 -0.42411E-02 896 0.347E-01 0.467E-02 DAV: 2 -0.142843594917E+04 -0.73986E-04 -0.93842E-04 1040 0.459E-02 0.288E-02 DAV: 3 -0.142843594428E+04 0.48945E-05 -0.23627E-05 752 0.103E-02 47 F= -.14284359E+04 E0= -.14284518E+04 d E =-.297999E-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 -0.142843584951E+04 0.99663E-04 -0.20620E-01 896 0.766E-01 0.102E-01 DAV: 2 -0.142843619516E+04 -0.34566E-03 -0.44320E-03 1032 0.995E-02 0.640E-02 DAV: 3 -0.142843617164E+04 0.23525E-04 -0.12085E-04 1056 0.220E-02 0.375E-02 DAV: 4 -0.142843617135E+04 0.29177E-06 -0.62442E-05 984 0.159E-02 48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.525071E-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 -0.142843615761E+04 0.14024E-04 -0.10284E-02 896 0.171E-01 0.205E-02 DAV: 2 -0.142843617435E+04 -0.16738E-04 -0.21978E-04 1016 0.222E-02 0.138E-02 DAV: 3 -0.142843617263E+04 0.17178E-05 -0.52753E-06 496 0.469E-03 49 F= -.14284362E+04 E0= -.14284520E+04 d E =-.526359E-03 curvature: -1.48 expect dE=-0.240E-02 dE for cont linesearch -0.275E-05 trial: gam= 0.52480 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 -0.142843641166E+04 -0.23731E-03 -0.29703E-02 896 0.291E-01 0.373E-02 DAV: 2 -0.142843646284E+04 -0.51178E-04 -0.66213E-04 1008 0.391E-02 0.236E-02 DAV: 3 -0.142843645826E+04 0.45801E-05 -0.16775E-05 664 0.864E-03 50 F= -.14284365E+04 E0= -.14284523E+04 d E =-.285623E-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=-0.478E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843651429E+04 -0.51453E-04 -0.84573E-02 896 0.492E-01 0.661E-02 DAV: 2 -0.142843664927E+04 -0.13498E-03 -0.17931E-03 1032 0.644E-02 0.412E-02 DAV: 3 -0.142843663850E+04 0.10771E-04 -0.54611E-05 1016 0.146E-02 0.239E-02 DAV: 4 -0.142843663770E+04 0.80631E-06 -0.24781E-05 656 0.105E-02 51 F= -.14284366E+04 E0= -.14284525E+04 d E =-.465062E-03 curvature: -1.08 expect dE=-0.165E-02 dE for cont linesearch -0.208E-05 trial: gam= 1.07382 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 -0.142843682093E+04 -0.18242E-03 -0.37674E-02 896 0.327E-01 0.444E-02 DAV: 2 -0.142843688448E+04 -0.63550E-04 -0.83848E-04 1016 0.439E-02 0.285E-02 DAV: 3 -0.142843687899E+04 0.54872E-05 -0.21800E-05 720 0.102E-02 52 F= -.14284369E+04 E0= -.14284527E+04 d E =-.241293E-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 -0.142843684029E+04 0.44190E-04 -0.10552E-01 896 0.548E-01 0.749E-02 DAV: 2 -0.142843700655E+04 -0.16626E-03 -0.22464E-03 1016 0.719E-02 0.481E-02 DAV: 3 -0.142843699288E+04 0.13671E-04 -0.68306E-05 1072 0.168E-02 0.285E-02 DAV: 4 -0.142843699242E+04 0.45857E-06 -0.38756E-05 872 0.125E-02 53 F= -.14284370E+04 E0= -.14284528E+04 d E =-.354724E-03 curvature: -1.76 expect dE=-0.372E-02 dE for cont linesearch -0.193E-04 ZBRENT: interpolating opt : 0.4610 next Energy= -1428.437007 (dE=-0.369E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843698742E+04 0.54580E-05 -0.72529E-03 896 0.144E-01 0.177E-02 DAV: 2 -0.142843699907E+04 -0.11647E-04 -0.15342E-04 992 0.187E-02 0.121E-02 DAV: 3 -0.142843699781E+04 0.12594E-05 -0.41732E-06 496 0.429E-03 54 F= -.14284370E+04 E0= -.14284528E+04 d E =-.360112E-03 curvature: -1.30 expect dE=-0.199E-02 dE for cont linesearch -0.885E-06 trial: gam= 0.86847 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 -0.142843721048E+04 -0.21141E-03 -0.58972E-02 896 0.410E-01 0.534E-02 DAV: 2 -0.142843731607E+04 -0.10559E-03 -0.13450E-03 1040 0.552E-02 0.336E-02 DAV: 3 -0.142843730770E+04 0.83698E-05 -0.33084E-05 832 0.119E-02 55 F= -.14284373E+04 E0= -.14284531E+04 d E =-.309893E-03 trial-energy change: -0.000310 1 .order -0.000314 -0.000411 -0.000218 step: 0.5458(harm= 0.5458) 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 -0.142843731198E+04 0.40945E-05 -0.73699E-02 896 0.458E-01 0.642E-02 DAV: 2 -0.142843743125E+04 -0.11927E-03 -0.15943E-03 1048 0.603E-02 0.395E-02 DAV: 3 -0.142843742259E+04 0.86588E-05 -0.46925E-05 936 0.135E-02 56 F= -.14284374E+04 E0= -.14284532E+04 d E =-.424782E-03 curvature: -1.44 expect dE=-0.213E-02 dE for cont linesearch -0.105E-06 trial: gam= 1.07969 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 -0.142843760670E+04 -0.17545E-03 -0.62091E-02 896 0.419E-01 0.571E-02 DAV: 2 -0.142843770133E+04 -0.94634E-04 -0.12579E-03 1024 0.535E-02 0.367E-02 DAV: 3 -0.142843769450E+04 0.68374E-05 -0.34777E-05 856 0.123E-02 57 F= -.14284377E+04 E0= -.14284535E+04 d E =-.271904E-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 -0.142843763952E+04 0.61810E-04 -0.12506E-01 896 0.595E-01 0.791E-02 DAV: 2 -0.142843783610E+04 -0.19658E-03 -0.25553E-03 1024 0.760E-02 0.511E-02 DAV: 3 -0.142843782205E+04 0.14055E-04 -0.69736E-05 1072 0.171E-02 0.300E-02 DAV: 4 -0.142843782260E+04 -0.54941E-06 -0.37755E-05 864 0.123E-02 58 F= -.14284378E+04 E0= -.14284536E+04 d E =-.400005E-03 curvature: -2.20 expect dE=-0.409E-02 dE for cont linesearch -0.946E-05 trial: gam= 1.23757 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 -0.142843799479E+04 -0.17274E-03 -0.62935E-02 896 0.420E-01 0.558E-02 DAV: 2 -0.142843809958E+04 -0.10479E-03 -0.13355E-03 1024 0.550E-02 0.352E-02 DAV: 3 -0.142843809194E+04 0.76433E-05 -0.31337E-05 800 0.121E-02 59 F= -.14284381E+04 E0= -.14284539E+04 d E =-.269343E-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 -0.142843742957E+04 0.67001E-03 -0.56134E-01 896 0.125E+00 0.166E-01 DAV: 2 -0.142843832470E+04 -0.89513E-03 -0.11605E-02 1024 0.162E-01 0.105E-01 DAV: 3 -0.142843825994E+04 0.64768E-04 -0.30232E-04 1072 0.350E-02 0.612E-02 DAV: 4 -0.142843826040E+04 -0.46508E-06 -0.16457E-04 1016 0.253E-02 0.170E-02 DAV: 5 -0.142843825967E+04 0.73444E-06 -0.25654E-05 688 0.114E-02 60 F= -.14284383E+04 E0= -.14284541E+04 d E =-.437070E-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 -0.142843820686E+04 0.53546E-04 -0.73092E-02 896 0.453E-01 0.582E-02 DAV: 2 -0.142843832094E+04 -0.11409E-03 -0.15137E-03 1024 0.587E-02 0.375E-02 DAV: 3 -0.142843831127E+04 0.96758E-05 -0.39406E-05 888 0.127E-02 61 F= -.14284383E+04 E0= -.14284541E+04 d E =-.488671E-03 curvature: -2.72 expect dE=-0.447E-02 dE for cont linesearch -0.449E-06 trial: gam= 0.74156 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.554E-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 -0.142843851751E+04 -0.19657E-03 -0.80704E-02 896 0.475E-01 0.591E-02 DAV: 2 -0.142843865808E+04 -0.14057E-03 -0.17673E-03 1024 0.631E-02 0.386E-02 DAV: 3 -0.142843864606E+04 0.12029E-04 -0.43044E-05 944 0.138E-02 0.233E-02 DAV: 4 -0.142843864454E+04 0.15149E-05 -0.26501E-05 728 0.102E-02 62 F= -.14284386E+04 E0= -.14284544E+04 d E =-.333273E-03 trial-energy change: -0.000333 1 .order -0.000321 -0.000428 -0.000214 step: 0.5077(harm= 0.5077) 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 -0.142843866863E+04 -0.22578E-04 -0.80100E-02 896 0.473E-01 0.635E-02 DAV: 2 -0.142843880169E+04 -0.13306E-03 -0.17118E-03 1024 0.624E-02 0.403E-02 DAV: 3 -0.142843879122E+04 0.10468E-04 -0.45358E-05 960 0.141E-02 0.241E-02 DAV: 4 -0.142843879124E+04 -0.21340E-07 -0.27778E-05 776 0.104E-02 63 F= -.14284388E+04 E0= -.14284546E+04 d E =-.479976E-03 curvature: -1.79 expect dE=-0.260E-02 dE for cont linesearch -0.125E-05 trial: gam= 0.83317 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.913E-04 (trialstep = 0.305E+00) search vector abs. value= 0.987E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843899123E+04 -0.20001E-03 -0.91973E-02 896 0.509E-01 0.680E-02 DAV: 2 -0.142843914707E+04 -0.15584E-03 -0.20055E-03 1040 0.678E-02 0.451E-02 DAV: 3 -0.142843913313E+04 0.13939E-04 -0.57408E-05 1048 0.161E-02 0.270E-02 DAV: 4 -0.142843913254E+04 0.58748E-06 -0.32700E-05 856 0.115E-02 64 F= -.14284391E+04 E0= -.14284549E+04 d E =-.341299E-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 -0.142843914888E+04 -0.15752E-04 -0.25747E-02 896 0.269E-01 0.372E-02 DAV: 2 -0.142843919325E+04 -0.44366E-04 -0.56701E-04 1040 0.361E-02 0.243E-02 DAV: 3 -0.142843918935E+04 0.38989E-05 -0.13936E-05 600 0.866E-03 65 F= -.14284392E+04 E0= -.14284550E+04 d E =-.398106E-03 curvature: -1.51 expect dE=-0.190E-02 dE for cont linesearch -0.211E-05 trial: gam= 0.98229 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.302E+00) search vector abs. value= 0.110E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843936692E+04 -0.17368E-03 -0.98217E-02 896 0.524E-01 0.702E-02 DAV: 2 -0.142843952080E+04 -0.15388E-03 -0.20215E-03 1024 0.677E-02 0.454E-02 DAV: 3 -0.142843950869E+04 0.12116E-04 -0.54818E-05 1040 0.152E-02 0.264E-02 DAV: 4 -0.142843950934E+04 -0.65348E-06 -0.31332E-05 800 0.113E-02 66 F= -.14284395E+04 E0= -.14284553E+04 d E =-.319992E-03 trial-energy change: -0.000320 1 .order -0.000298 -0.000415 -0.000181 step: 0.5354(harm= 0.5354) dis= 0.00143 next Energy= -1428.439558 (dE=-0.368E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843953224E+04 -0.23547E-04 -0.59442E-02 896 0.408E-01 0.543E-02 DAV: 2 -0.142843963157E+04 -0.99337E-04 -0.12641E-03 1024 0.536E-02 0.351E-02 DAV: 3 -0.142843962388E+04 0.76944E-05 -0.30377E-05 800 0.122E-02 67 F= -.14284396E+04 E0= -.14284554E+04 d E =-.434528E-03 curvature: -2.14 expect dE=-0.272E-02 dE for cont linesearch -0.127E-04 ZBRENT: increasing intervall opt : 1.0025 next Energy= -1428.439583 (dE=-0.393E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843916425E+04 0.46732E-03 -0.23501E-01 896 0.811E-01 0.108E-01 DAV: 2 -0.142843953179E+04 -0.36753E-03 -0.48236E-03 1016 0.104E-01 0.701E-02 DAV: 3 -0.142843950270E+04 0.29082E-04 -0.13094E-04 1080 0.234E-02 0.408E-02 DAV: 4 -0.142843950396E+04 -0.12600E-05 -0.74119E-05 992 0.172E-02 68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.314614E-03 curvature: 6.95 expect dE= 0.343E-01 dE for cont linesearch 0.606E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6321 next Energy= -1428.439636 (dE=-0.447E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843942938E+04 0.73324E-04 -0.14807E-01 896 0.644E-01 0.814E-02 DAV: 2 -0.142843966071E+04 -0.23133E-03 -0.30642E-03 1016 0.830E-02 0.541E-02 DAV: 3 -0.142843963900E+04 0.21706E-04 -0.81030E-05 1064 0.182E-02 0.313E-02 DAV: 4 -0.142843963730E+04 0.17012E-05 -0.43432E-05 928 0.132E-02 69 F= -.14284396E+04 E0= -.14284555E+04 d E =-.447952E-03 curvature: -0.14 expect dE=-0.249E-03 dE for cont linesearch -0.459E-06 trial: gam= 1.35136 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.189E-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 -0.142843980917E+04 -0.17016E-03 -0.72554E-02 896 0.450E-01 0.566E-02 DAV: 2 -0.142843992146E+04 -0.11229E-03 -0.14772E-03 1000 0.579E-02 0.375E-02 DAV: 3 -0.142843991132E+04 0.10136E-04 -0.37043E-05 880 0.126E-02 0.218E-02 DAV: 4 -0.142843991082E+04 0.49721E-06 -0.24992E-05 720 0.984E-03 70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.273522E-03 trial-energy change: -0.000274 1 .order -0.000277 -0.000364 -0.000190 step: 0.3782(harm= 0.3782) dis= 0.00145 next Energy= -1428.440017 (dE=-0.380E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843995598E+04 -0.44653E-04 -0.86792E-02 896 0.492E-01 0.648E-02 DAV: 2 -0.142844009662E+04 -0.14065E-03 -0.18080E-03 1000 0.641E-02 0.421E-02 DAV: 3 -0.142844008568E+04 0.10943E-04 -0.45849E-05 976 0.144E-02 0.249E-02 DAV: 4 -0.142844008603E+04 -0.34765E-06 -0.30118E-05 816 0.109E-02 71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.448725E-03 curvature: -2.11 expect dE=-0.238E-02 dE for cont linesearch -0.130E-04 ZBRENT: increasing intervall opt : 0.7726 next Energy= -1428.439966 (dE=-0.328E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843954163E+04 0.54405E-03 -0.34650E-01 896 0.982E-01 0.128E-01 DAV: 2 -0.142844009667E+04 -0.55504E-03 -0.71752E-03 1000 0.128E-01 0.836E-02 DAV: 3 -0.142844005227E+04 0.44406E-04 -0.18613E-04 1080 0.285E-02 0.494E-02 DAV: 4 -0.142844005254E+04 -0.27011E-06 -0.11631E-04 1024 0.213E-02 0.142E-02 DAV: 5 -0.142844005187E+04 0.66307E-06 -0.18219E-05 600 0.989E-03 72 F= -.14284401E+04 E0= -.14284558E+04 d E =-.414571E-03 curvature: 19.59 expect dE= 0.789E-01 dE for cont linesearch 0.604E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5000 next Energy= -1428.440109 (dE=-0.471E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843990171E+04 0.15083E-03 -0.16496E-01 896 0.678E-01 0.875E-02 DAV: 2 -0.142844015439E+04 -0.25268E-03 -0.33732E-03 1000 0.877E-02 0.574E-02 DAV: 3 -0.142844013183E+04 0.22558E-04 -0.91428E-05 1072 0.195E-02 0.336E-02 DAV: 4 -0.142844013062E+04 0.12136E-05 -0.53610E-05 960 0.145E-02 73 F= -.14284401E+04 E0= -.14284559E+04 d E =-.493316E-03 curvature: -0.73 expect dE=-0.120E-02 dE for cont linesearch -0.615E-05 ZBRENT: bisectioning opt : 0.6363 next Energy= -1428.440195 (dE=-0.557E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844006539E+04 0.66443E-04 -0.40970E-02 896 0.338E-01 0.423E-02 DAV: 2 -0.142844012753E+04 -0.62144E-04 -0.82846E-04 992 0.433E-02 0.281E-02 DAV: 3 -0.142844012158E+04 0.59518E-05 -0.20099E-05 728 0.943E-03 74 F= -.14284401E+04 E0= -.14284559E+04 d E =-.484279E-03 curvature: -7.60 expect dE=-0.195E-01 dE for cont linesearch -0.249E-04 trial: gam= 1.53690 g(F)= 0.256E-02 g(S)= 0.000E+00 ort =-0.271E-03 (trialstep = 0.112E+00) search vector abs. value= 0.546E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844023872E+04 -0.11119E-03 -0.67404E-02 896 0.433E-01 0.579E-02 DAV: 2 -0.142844034005E+04 -0.10133E-03 -0.13407E-03 1008 0.550E-02 0.371E-02 DAV: 3 -0.142844033285E+04 0.72015E-05 -0.33869E-05 848 0.121E-02 75 F= -.14284403E+04 E0= -.14284561E+04 d E =-.211268E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000211 1 .order -0.000213 -0.000239 -0.000187 step: 0.4462(harm= 0.5124) dis= 0.00283 next Energy= -1428.440671 (dE=-0.550E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843977584E+04 0.56421E-03 -0.60990E-01 896 0.130E+00 0.171E-01 DAV: 2 -0.142844072308E+04 -0.94724E-03 -0.12354E-02 1000 0.166E-01 0.110E-01 DAV: 3 -0.142844065342E+04 0.69655E-04 -0.31515E-04 1080 0.363E-02 0.645E-02 DAV: 4 -0.142844065670E+04 -0.32822E-05 -0.18547E-04 1008 0.268E-02 0.179E-02 DAV: 5 -0.142844065538E+04 0.13201E-05 -0.30828E-05 768 0.125E-02 76 F= -.14284407E+04 E0= -.14284564E+04 d E =-.533802E-03 curvature: -6.34 expect dE=-0.186E-01 dE for cont linesearch -0.187E-05 trial: gam= 0.68462 g(F)= 0.294E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.178E+00) search vector abs. value= 0.287E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844096471E+04 -0.30801E-03 -0.94201E-02 896 0.514E-01 0.679E-02 DAV: 2 -0.142844112347E+04 -0.15875E-03 -0.20109E-03 1024 0.671E-02 0.430E-02 DAV: 3 -0.142844111223E+04 0.11237E-04 -0.50027E-05 976 0.147E-02 0.252E-02 DAV: 4 -0.142844111269E+04 -0.45727E-06 -0.27629E-05 760 0.105E-02 77 F= -.14284411E+04 E0= -.14284568E+04 d E =-.457303E-03 trial-energy change: -0.000457 1 .order -0.000433 -0.000540 -0.000326 step: 0.4505(harm= 0.4505) dis= 0.00215 next Energy= -1428.441337 (dE=-0.682E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844110434E+04 0.78884E-05 -0.21872E-01 896 0.783E-01 0.104E-01 DAV: 2 -0.142844146484E+04 -0.36050E-03 -0.46642E-03 1024 0.103E-01 0.659E-02 DAV: 3 -0.142844143761E+04 0.27227E-04 -0.12225E-04 1080 0.228E-02 0.388E-02 DAV: 4 -0.142844143807E+04 -0.45876E-06 -0.65928E-05 1008 0.162E-02 78 F= -.14284414E+04 E0= -.14284571E+04 d E =-.782686E-03 curvature: -2.14 expect dE=-0.426E-02 dE for cont linesearch -0.288E-06 trial: gam= 0.72615 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.622E-04 (trialstep = 0.233E+00) search vector abs. value= 0.172E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844170643E+04 -0.26882E-03 -0.91018E-02 896 0.507E-01 0.686E-02 DAV: 2 -0.142844185699E+04 -0.15056E-03 -0.19677E-03 1032 0.670E-02 0.453E-02 DAV: 3 -0.142844184395E+04 0.13040E-04 -0.53654E-05 1024 0.159E-02 0.275E-02 DAV: 4 -0.142844184397E+04 -0.16124E-07 -0.38487E-05 880 0.119E-02 79 F= -.14284418E+04 E0= -.14284575E+04 d E =-.405900E-03 trial-energy change: -0.000406 1 .order -0.000365 -0.000475 -0.000255 step: 0.3364(harm= 0.5023) dis= 0.00131 next Energy= -1428.441904 (dE=-0.466E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844192152E+04 -0.77567E-04 -0.18059E-02 896 0.226E-01 0.310E-02 DAV: 2 -0.142844195213E+04 -0.30607E-04 -0.39846E-04 1040 0.302E-02 0.204E-02 DAV: 3 -0.142844194926E+04 0.28715E-05 -0.88609E-06 536 0.724E-03 80 F= -.14284419E+04 E0= -.14284576E+04 d E =-.511187E-03 curvature: -1.32 expect dE=-0.124E-02 dE for cont linesearch -0.526E-04 ZBRENT: increasing intervall opt : 0.5434 next Energy= -1428.442066 (dE=-0.628E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844192229E+04 0.29836E-04 -0.71113E-02 896 0.449E-01 0.605E-02 DAV: 2 -0.142844203166E+04 -0.10937E-03 -0.14752E-03 1032 0.582E-02 0.397E-02 DAV: 3 -0.142844202204E+04 0.96192E-05 -0.40542E-05 912 0.136E-02 81 F= -.14284420E+04 E0= -.14284577E+04 d E =-.583975E-03 curvature: -2.92 expect dE=-0.641E-02 dE for cont linesearch -0.745E-06 trial: gam= 1.30917 g(F)= 0.219E-02 g(S)= 0.000E+00 ort =-0.662E-04 (trialstep = 0.161E+00) search vector abs. value= 0.315E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844219224E+04 -0.16058E-03 -0.81606E-02 896 0.478E-01 0.655E-02 DAV: 2 -0.142844231589E+04 -0.12365E-03 -0.16576E-03 1016 0.612E-02 0.409E-02 DAV: 3 -0.142844230750E+04 0.83846E-05 -0.46613E-05 952 0.136E-02 82 F= -.14284423E+04 E0= -.14284580E+04 d E =-.285460E-03 trial-energy change: -0.000285 1 .order -0.000285 -0.000339 -0.000230 step: 0.5014(harm= 0.5014) dis= 0.00276 next Energy= -1428.442550 (dE=-0.528E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844201820E+04 0.29769E-03 -0.36579E-01 896 0.101E+00 0.135E-01 DAV: 2 -0.142844259167E+04 -0.57348E-03 -0.75074E-03 1016 0.130E-01 0.849E-02 DAV: 3 -0.142844255139E+04 0.40286E-04 -0.20073E-04 1080 0.284E-02 0.490E-02 DAV: 4 -0.142844255355E+04 -0.21657E-05 -0.10758E-04 1000 0.204E-02 0.139E-02 DAV: 5 -0.142844255267E+04 0.88478E-06 -0.16751E-05 600 0.941E-03 83 F= -.14284426E+04 E0= -.14284582E+04 d E =-.530626E-03 curvature: -3.75 expect dE=-0.934E-02 dE for cont linesearch -0.154E-05 trial: gam= 0.82756 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.229E+00) search vector abs. value= 0.239E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844279450E+04 -0.24095E-03 -0.12653E-01 896 0.592E-01 0.783E-02 DAV: 2 -0.142844300712E+04 -0.21262E-03 -0.26929E-03 1016 0.775E-02 0.500E-02 DAV: 3 -0.142844299151E+04 0.15607E-04 -0.67649E-05 1056 0.172E-02 0.295E-02 DAV: 4 -0.142844299163E+04 -0.12161E-06 -0.37554E-05 872 0.120E-02 84 F= -.14284430E+04 E0= -.14284586E+04 d E =-.438965E-03 trial-energy change: -0.000439 1 .order -0.000404 -0.000549 -0.000260 step: 0.4361(harm= 0.4361) dis= 0.00211 next Energy= -1428.443075 (dE=-0.522E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844299799E+04 -0.64750E-05 -0.10325E-01 896 0.535E-01 0.724E-02 DAV: 2 -0.142844317022E+04 -0.17224E-03 -0.22082E-03 1024 0.706E-02 0.459E-02 DAV: 3 -0.142844315737E+04 0.12851E-04 -0.56908E-05 1032 0.160E-02 0.274E-02 DAV: 4 -0.142844315770E+04 -0.32962E-06 -0.33766E-05 840 0.115E-02 85 F= -.14284432E+04 E0= -.14284588E+04 d E =-.605032E-03 curvature: -2.18 expect dE=-0.448E-02 dE for cont linesearch -0.964E-06 trial: gam= 0.73687 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.271E+00) search vector abs. value= 0.152E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844343686E+04 -0.27949E-03 -0.10980E-01 896 0.554E-01 0.746E-02 DAV: 2 -0.142844362415E+04 -0.18729E-03 -0.23985E-03 1016 0.740E-02 0.491E-02 DAV: 3 -0.142844360907E+04 0.15081E-04 -0.66689E-05 1064 0.172E-02 0.296E-02 DAV: 4 -0.142844360840E+04 0.66566E-06 -0.41188E-05 872 0.124E-02 86 F= -.14284436E+04 E0= -.14284592E+04 d E =-.450698E-03 trial-energy change: -0.000451 1 .order -0.000413 -0.000577 -0.000248 step: 0.4742(harm= 0.4742) dis= 0.00181 next Energy= -1428.443664 (dE=-0.506E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844363601E+04 -0.26944E-04 -0.62318E-02 896 0.418E-01 0.566E-02 DAV: 2 -0.142844374368E+04 -0.10767E-03 -0.13687E-03 1032 0.559E-02 0.371E-02 DAV: 3 -0.142844373493E+04 0.87524E-05 -0.35251E-05 848 0.130E-02 87 F= -.14284437E+04 E0= -.14284594E+04 d E =-.577226E-03 curvature: -1.69 expect dE=-0.274E-02 dE for cont linesearch -0.427E-05 trial: gam= 0.87933 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.311E+00) search vector abs. value= 0.137E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844392499E+04 -0.18131E-03 -0.13990E-01 896 0.624E-01 0.845E-02 DAV: 2 -0.142844415622E+04 -0.23122E-03 -0.29693E-03 1032 0.810E-02 0.527E-02 DAV: 3 -0.142844413937E+04 0.16844E-04 -0.78439E-05 1064 0.174E-02 0.299E-02 DAV: 4 -0.142844413933E+04 0.48996E-07 -0.38408E-05 864 0.126E-02 88 F= -.14284441E+04 E0= -.14284597E+04 d E =-.404398E-03 trial-energy change: -0.000404 1 .order -0.000372 -0.000558 -0.000185 step: 0.4655(harm= 0.4655) dis= 0.00169 next Energy= -1428.444152 (dE=-0.417E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844416247E+04 -0.23095E-04 -0.34805E-02 896 0.311E-01 0.424E-02 DAV: 2 -0.142844422410E+04 -0.61626E-04 -0.76338E-04 1032 0.411E-02 0.259E-02 DAV: 3 -0.142844421980E+04 0.42994E-05 -0.16207E-05 672 0.888E-03 89 F= -.14284442E+04 E0= -.14284598E+04 d E =-.484870E-03 curvature: -1.78 expect dE=-0.239E-02 dE for cont linesearch -0.116E-04 ZBRENT: increasing intervall opt : 0.7739 next Energy= -1428.444221 (dE=-0.486E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844393362E+04 0.29048E-03 -0.13719E-01 896 0.618E-01 0.824E-02 DAV: 2 -0.142844416185E+04 -0.22823E-03 -0.29024E-03 1032 0.799E-02 0.514E-02 DAV: 3 -0.142844414529E+04 0.16565E-04 -0.73032E-05 1048 0.169E-02 0.294E-02 DAV: 4 -0.142844414502E+04 0.26663E-06 -0.37785E-05 864 0.125E-02 90 F= -.14284441E+04 E0= -.14284597E+04 d E =-.410095E-03 curvature: -0.15 expect dE=-0.665E-03 dE for cont linesearch -0.100E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5394 next Energy= -1428.444231 (dE=-0.496E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844411053E+04 0.34763E-04 -0.79463E-02 896 0.471E-01 0.596E-02 DAV: 2 -0.142844424288E+04 -0.13235E-03 -0.17030E-03 1016 0.612E-02 0.383E-02 DAV: 3 -0.142844423184E+04 0.11039E-04 -0.42492E-05 952 0.127E-02 0.219E-02 DAV: 4 -0.142844423073E+04 0.11115E-05 -0.20979E-05 616 0.955E-03 91 F= -.14284442E+04 E0= -.14284598E+04 d E =-.495798E-03 curvature: -0.17 expect dE=-0.312E-03 dE for cont linesearch -0.214E-06 trial: gam= 1.18684 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.228E+00) search vector abs. value= 0.215E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844438271E+04 -0.15087E-03 -0.11371E-01 896 0.563E-01 0.711E-02 DAV: 2 -0.142844457100E+04 -0.18829E-03 -0.23921E-03 1016 0.728E-02 0.470E-02 DAV: 3 -0.142844455539E+04 0.15608E-04 -0.58889E-05 1056 0.160E-02 0.277E-02 DAV: 4 -0.142844455416E+04 0.12352E-05 -0.35399E-05 864 0.118E-02 92 F= -.14284446E+04 E0= -.14284601E+04 d E =-.323431E-03 trial-energy change: -0.000323 1 .order -0.000316 -0.000456 -0.000176 step: 0.3712(harm= 0.3712) dis= 0.00170 next Energy= -1428.444602 (dE=-0.371E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844458051E+04 -0.25120E-04 -0.45315E-02 896 0.355E-01 0.474E-02 DAV: 2 -0.142844465837E+04 -0.77858E-04 -0.97432E-04 1016 0.466E-02 0.305E-02 DAV: 3 -0.142844465253E+04 0.58439E-05 -0.22230E-05 752 0.106E-02 93 F= -.14284447E+04 E0= -.14284603E+04 d E =-.421801E-03 curvature: -1.99 expect dE=-0.213E-02 dE for cont linesearch -0.168E-04 ZBRENT: increasing intervall opt : 0.6578 next Energy= -1428.444675 (dE=-0.444E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844433733E+04 0.32104E-03 -0.17907E-01 896 0.707E-01 0.934E-02 DAV: 2 -0.142844462711E+04 -0.28977E-03 -0.37173E-03 1016 0.909E-02 0.604E-02 DAV: 3 -0.142844460551E+04 0.21598E-04 -0.95483E-05 1080 0.203E-02 0.355E-02 DAV: 4 -0.142844460582E+04 -0.31044E-06 -0.57595E-05 960 0.149E-02 94 F= -.14284446E+04 E0= -.14284602E+04 d E =-.375093E-03 curvature: -2.67 expect dE=-0.820E-02 dE for cont linesearch -0.121E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4577 next Energy= -1428.444671 (dE=-0.440E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844454451E+04 0.61002E-04 -0.87408E-02 896 0.494E-01 0.616E-02 DAV: 2 -0.142844468581E+04 -0.14131E-03 -0.18231E-03 1008 0.635E-02 0.409E-02 DAV: 3 -0.142844467346E+04 0.12352E-04 -0.44476E-05 976 0.138E-02 0.239E-02 DAV: 4 -0.142844467242E+04 0.10447E-05 -0.26456E-05 752 0.103E-02 95 F= -.14284447E+04 E0= -.14284603E+04 d E =-.441692E-03 curvature: -0.41 expect dE=-0.579E-03 dE for cont linesearch -0.855E-06 trial: gam= 0.64304 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.274E+00) search vector abs. value= 0.106E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844485663E+04 -0.18317E-03 -0.80934E-02 896 0.474E-01 0.608E-02 DAV: 2 -0.142844498832E+04 -0.13169E-03 -0.17214E-03 1016 0.620E-02 0.403E-02 DAV: 3 -0.142844497703E+04 0.11295E-04 -0.44988E-05 960 0.139E-02 0.238E-02 DAV: 4 -0.142844497660E+04 0.42970E-06 -0.28839E-05 792 0.105E-02 96 F= -.14284450E+04 E0= -.14284606E+04 d E =-.304180E-03 trial-energy change: -0.000304 1 .order -0.000302 -0.000427 -0.000178 step: 0.4697(harm= 0.4697) dis= 0.00148 next Energy= -1428.445039 (dE=-0.366E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844500993E+04 -0.32900E-04 -0.41709E-02 896 0.340E-01 0.460E-02 DAV: 2 -0.142844508100E+04 -0.71078E-04 -0.91137E-04 1016 0.453E-02 0.298E-02 DAV: 3 -0.142844507559E+04 0.54160E-05 -0.22137E-05 760 0.105E-02 97 F= -.14284451E+04 E0= -.14284607E+04 d E =-.403171E-03 curvature: -1.59 expect dE=-0.228E-02 dE for cont linesearch -0.115E-04 trial: gam= 0.85072 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.277E-03 (trialstep = 0.313E+00) search vector abs. value= 0.956E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844532224E+04 -0.24123E-03 -0.99155E-02 896 0.526E-01 0.716E-02 DAV: 2 -0.142844548256E+04 -0.16032E-03 -0.21225E-03 1032 0.688E-02 0.447E-02 DAV: 3 -0.142844547159E+04 0.10966E-04 -0.60950E-05 1056 0.150E-02 0.259E-02 DAV: 4 -0.142844547220E+04 -0.60604E-06 -0.28540E-05 768 0.109E-02 98 F= -.14284455E+04 E0= -.14284611E+04 d E =-.396612E-03 trial-energy change: -0.000397 1 .order -0.000375 -0.000522 -0.000227 step: 0.5540(harm= 0.5540) dis= 0.00170 next Energy= -1428.445538 (dE=-0.462E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844550640E+04 -0.34802E-04 -0.59381E-02 896 0.407E-01 0.548E-02 DAV: 2 -0.142844560872E+04 -0.10232E-03 -0.13106E-03 1032 0.539E-02 0.341E-02 DAV: 3 -0.142844560155E+04 0.71657E-05 -0.32074E-05 864 0.118E-02 99 F= -.14284456E+04 E0= -.14284612E+04 d E =-.525963E-03 curvature: -1.59 expect dE=-0.220E-02 dE for cont linesearch -0.101E-04 trial: gam= 1.09433 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.258E+00) search vector abs. value= 0.134E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844580099E+04 -0.19227E-03 -0.90113E-02 896 0.502E-01 0.676E-02 DAV: 2 -0.142844593820E+04 -0.13721E-03 -0.18473E-03 1024 0.645E-02 0.444E-02 DAV: 3 -0.142844592774E+04 0.10454E-04 -0.53755E-05 1048 0.150E-02 0.262E-02 DAV: 4 -0.142844592837E+04 -0.62201E-06 -0.30909E-05 832 0.108E-02 100 F= -.14284459E+04 E0= -.14284616E+04 d E =-.326814E-03 trial-energy change: -0.000327 1 .order -0.000308 -0.000428 -0.000188 step: 0.4609(harm= 0.4609) dis= 0.00155 next Energy= -1428.445984 (dE=-0.382E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844595335E+04 -0.25604E-04 -0.56309E-02 896 0.397E-01 0.521E-02 DAV: 2 -0.142844604683E+04 -0.93480E-04 -0.12065E-03 1024 0.519E-02 0.347E-02 DAV: 3 -0.142844603951E+04 0.73156E-05 -0.30046E-05 824 0.120E-02 101 F= -.14284460E+04 E0= -.14284617E+04 d E =-.437960E-03 curvature: -1.86 expect dE=-0.193E-02 dE for cont linesearch -0.101E-04 ZBRENT: increasing intervall opt : 0.8664 next Energy= -1428.445962 (dE=-0.361E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844556969E+04 0.47713E-03 -0.22283E-01 896 0.790E-01 0.105E-01 DAV: 2 -0.142844591467E+04 -0.34497E-03 -0.45942E-03 1024 0.101E-01 0.694E-02 DAV: 3 -0.142844588766E+04 0.27008E-04 -0.13057E-04 1104 0.234E-02 0.412E-02 DAV: 4 -0.142844588792E+04 -0.26259E-06 -0.76167E-05 968 0.168E-02 102 F= -.14284459E+04 E0= -.14284615E+04 d E =-.286371E-03 curvature: 14.24 expect dE= 0.736E-01 dE for cont linesearch 0.155E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5349 next Energy= -1428.446049 (dE=-0.448E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844583932E+04 0.48342E-04 -0.14925E-01 896 0.647E-01 0.814E-02 DAV: 2 -0.142844607279E+04 -0.23347E-03 -0.30908E-03 1008 0.828E-02 0.551E-02 DAV: 3 -0.142844605202E+04 0.20770E-04 -0.84531E-05 1096 0.186E-02 0.325E-02 DAV: 4 -0.142844604980E+04 0.22214E-05 -0.46775E-05 896 0.132E-02 103 F= -.14284460E+04 E0= -.14284617E+04 d E =-.448247E-03 curvature: -0.09 expect dE=-0.138E-03 dE for cont linesearch -0.224E-06 trial: gam= 1.26761 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.179E+00) search vector abs. value= 0.235E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844616496E+04 -0.11294E-03 -0.78534E-02 896 0.467E-01 0.584E-02 DAV: 2 -0.142844628998E+04 -0.12502E-03 -0.16226E-03 976 0.596E-02 0.381E-02 DAV: 3 -0.142844628004E+04 0.99366E-05 -0.38860E-05 952 0.125E-02 104 F= -.14284463E+04 E0= -.14284619E+04 d E =-.230245E-03 trial-energy change: -0.000230 1 .order -0.000248 -0.000311 -0.000184 step: 0.4373(harm= 0.4373) dis= 0.00224 next Energy= -1428.446431 (dE=-0.381E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844621680E+04 0.73177E-04 -0.16379E-01 896 0.674E-01 0.894E-02 DAV: 2 -0.142844647026E+04 -0.25345E-03 -0.33147E-03 1000 0.856E-02 0.569E-02 DAV: 3 -0.142844645324E+04 0.17013E-04 -0.87389E-05 1088 0.186E-02 0.328E-02 DAV: 4 -0.142844645471E+04 -0.14698E-05 -0.46022E-05 920 0.135E-02 105 F= -.14284465E+04 E0= -.14284621E+04 d E =-.404916E-03 curvature: -2.94 expect dE=-0.452E-02 dE for cont linesearch -0.268E-07 trial: gam= 0.62265 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.146E-04 (trialstep = 0.230E+00) search vector abs. value= 0.106E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844667013E+04 -0.21688E-03 -0.60294E-02 896 0.406E-01 0.553E-02 DAV: 2 -0.142844677464E+04 -0.10451E-03 -0.13312E-03 1008 0.541E-02 0.347E-02 DAV: 3 -0.142844676645E+04 0.81856E-05 -0.33370E-05 904 0.121E-02 106 F= -.14284468E+04 E0= -.14284623E+04 d E =-.311739E-03 trial-energy change: -0.000312 1 .order -0.000294 -0.000356 -0.000232 step: 0.6604(harm= 0.6604) dis= 0.00215 next Energy= -1428.446965 (dE=-0.510E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844659445E+04 0.18019E-03 -0.20719E-01 896 0.754E-01 0.104E-01 DAV: 2 -0.142844692961E+04 -0.33516E-03 -0.44136E-03 1000 0.987E-02 0.650E-02 DAV: 3 -0.142844690360E+04 0.26013E-04 -0.12692E-04 1080 0.220E-02 0.373E-02 DAV: 4 -0.142844690348E+04 0.11857E-06 -0.60980E-05 1000 0.157E-02 107 F= -.14284469E+04 E0= -.14284624E+04 d E =-.448765E-03 curvature: -2.28 expect dE=-0.798E-02 dE for cont linesearch -0.679E-04 ZBRENT: interpolating opt : 0.5060 next Energy= -1428.446947 (dE=-0.492E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844688301E+04 0.20590E-04 -0.26612E-02 896 0.271E-01 0.342E-02 DAV: 2 -0.142844692564E+04 -0.42629E-04 -0.57300E-04 968 0.354E-02 0.225E-02 DAV: 3 -0.142844692137E+04 0.42653E-05 -0.14288E-05 672 0.753E-03 108 F= -.14284469E+04 E0= -.14284625E+04 d E =-.466657E-03 curvature: -1.46 expect dE=-0.278E-02 dE for cont linesearch -0.189E-05 trial: gam= 1.36200 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.138E+00) search vector abs. value= 0.220E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844710391E+04 -0.17827E-03 -0.43006E-02 896 0.344E-01 0.427E-02 DAV: 2 -0.142844717903E+04 -0.75118E-04 -0.93285E-04 992 0.450E-02 0.288E-02 DAV: 3 -0.142844717274E+04 0.62825E-05 -0.19908E-05 760 0.979E-03 109 F= -.14284472E+04 E0= -.14284627E+04 d E =-.251373E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000251 1 .order -0.000253 -0.000286 -0.000220 step: 0.5534(harm= 0.6028) dis= 0.00258 next Energy= -1428.447543 (dE=-0.622E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844695020E+04 0.22883E-03 -0.38180E-01 896 0.103E+00 0.134E-01 DAV: 2 -0.142844757280E+04 -0.62260E-03 -0.79144E-03 992 0.131E-01 0.887E-02 DAV: 3 -0.142844752611E+04 0.46689E-04 -0.20217E-04 1096 0.293E-02 0.521E-02 DAV: 4 -0.142844752662E+04 -0.51323E-06 -0.11316E-04 1008 0.207E-02 0.142E-02 DAV: 5 -0.142844752643E+04 0.18805E-06 -0.17917E-05 672 0.951E-03 110 F= -.14284475E+04 E0= -.14284631E+04 d E =-.605061E-03 curvature: -3.17 expect dE=-0.639E-02 dE for cont linesearch -0.267E-06 trial: gam= 1.01853 g(F)= 0.201E-02 g(S)= 0.000E+00 ort = 0.430E-04 (trialstep = 0.195E+00) search vector abs. value= 0.249E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844769238E+04 -0.16576E-03 -0.10016E-01 896 0.524E-01 0.684E-02 DAV: 2 -0.142844786469E+04 -0.17231E-03 -0.21466E-03 1016 0.680E-02 0.436E-02 DAV: 3 -0.142844785346E+04 0.11229E-04 -0.51457E-05 1024 0.143E-02 0.254E-02 DAV: 4 -0.142844785374E+04 -0.27484E-06 -0.25386E-05 760 0.101E-02 111 F= -.14284479E+04 E0= -.14284634E+04 d E =-.327306E-03 trial-energy change: -0.000327 1 .order -0.000303 -0.000402 -0.000205 step: 0.3984(harm= 0.3984) dis= 0.00213 next Energy= -1428.447936 (dE=-0.410E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844784423E+04 0.92303E-05 -0.10841E-01 896 0.545E-01 0.721E-02 DAV: 2 -0.142844802880E+04 -0.18457E-03 -0.23252E-03 1016 0.710E-02 0.457E-02 DAV: 3 -0.142844801627E+04 0.12532E-04 -0.57391E-05 1040 0.153E-02 0.268E-02 DAV: 4 -0.142844801663E+04 -0.36301E-06 -0.29203E-05 792 0.108E-02 112 F= -.14284480E+04 E0= -.14284635E+04 d E =-.490202E-03 curvature: -2.41 expect dE=-0.360E-02 dE for cont linesearch -0.206E-05 trial: gam= 0.59934 g(F)= 0.149E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.236E+00) search vector abs. value= 0.106E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844823718E+04 -0.22091E-03 -0.60629E-02 896 0.408E-01 0.553E-02 DAV: 2 -0.142844834036E+04 -0.10318E-03 -0.13250E-03 1016 0.540E-02 0.361E-02 DAV: 3 -0.142844833170E+04 0.86630E-05 -0.34254E-05 920 0.126E-02 113 F= -.14284483E+04 E0= -.14284639E+04 d E =-.315062E-03 trial-energy change: -0.000315 1 .order -0.000303 -0.000373 -0.000232 step: 0.6260(harm= 0.6260) dis= 0.00204 next Energy= -1428.448511 (dE=-0.495E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844823517E+04 0.10519E-03 -0.16372E-01 896 0.671E-01 0.924E-02 DAV: 2 -0.142844849411E+04 -0.25894E-03 -0.34453E-03 1008 0.873E-02 0.599E-02 DAV: 3 -0.142844847239E+04 0.21721E-04 -0.99432E-05 1088 0.203E-02 0.350E-02 DAV: 4 -0.142844847286E+04 -0.47371E-06 -0.58165E-05 960 0.147E-02 114 F= -.14284485E+04 E0= -.14284640E+04 d E =-.456229E-03 curvature: -2.10 expect dE=-0.525E-02 dE for cont linesearch -0.365E-04 ZBRENT: interpolating opt : 0.5076 next Energy= -1428.448498 (dE=-0.482E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844846029E+04 0.12101E-04 -0.15024E-02 896 0.203E-01 0.256E-02 DAV: 2 -0.142844848286E+04 -0.22569E-04 -0.31346E-04 1008 0.262E-02 0.174E-02 DAV: 3 -0.142844848021E+04 0.26497E-05 -0.80618E-06 520 0.584E-03 115 F= -.14284485E+04 E0= -.14284640E+04 d E =-.463573E-03 curvature: -1.46 expect dE=-0.222E-02 dE for cont linesearch -0.170E-05 trial: gam= 1.17078 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.111E-03 (trialstep = 0.189E+00) search vector abs. value= 0.163E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844864629E+04 -0.16344E-03 -0.59553E-02 896 0.405E-01 0.511E-02 DAV: 2 -0.142844874630E+04 -0.10000E-03 -0.12693E-03 992 0.527E-02 0.342E-02 DAV: 3 -0.142844873814E+04 0.81563E-05 -0.30423E-05 880 0.116E-02 116 F= -.14284487E+04 E0= -.14284643E+04 d E =-.257932E-03 trial-energy change: -0.000258 1 .order -0.000258 -0.000311 -0.000205 step: 0.5522(harm= 0.5522) dis= 0.00248 next Energy= -1428.448935 (dE=-0.455E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844861989E+04 0.12641E-03 -0.21835E-01 896 0.776E-01 0.103E-01 DAV: 2 -0.142844896380E+04 -0.34392E-03 -0.44800E-03 1016 0.992E-02 0.678E-02 DAV: 3 -0.142844893754E+04 0.26264E-04 -0.12015E-04 1088 0.222E-02 0.394E-02 DAV: 4 -0.142844893854E+04 -0.10034E-05 -0.64441E-05 992 0.156E-02 117 F= -.14284489E+04 E0= -.14284645E+04 d E =-.458337E-03 curvature: -2.73 expect dE=-0.544E-02 dE for cont linesearch -0.724E-05 trial: gam= 1.28209 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.151E+00) search vector abs. value= 0.283E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844909997E+04 -0.16243E-03 -0.65883E-02 896 0.425E-01 0.566E-02 DAV: 2 -0.142844920911E+04 -0.10913E-03 -0.13781E-03 1000 0.546E-02 0.361E-02 DAV: 3 -0.142844920199E+04 0.71184E-05 -0.31702E-05 864 0.119E-02 118 F= -.14284492E+04 E0= -.14284648E+04 d E =-.263445E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000263 1 .order -0.000243 -0.000260 -0.000227 step: 0.6034(harm= 1.1947) dis= 0.00352 next Energy= -1428.449968 (dE=-0.103E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844868088E+04 0.52823E-03 -0.58724E-01 896 0.127E+00 0.167E-01 DAV: 2 -0.142844960660E+04 -0.92572E-03 -0.11949E-02 992 0.161E-01 0.107E-01 DAV: 3 -0.142844954404E+04 0.62560E-04 -0.29893E-04 1080 0.342E-02 0.621E-02 DAV: 4 -0.142844954757E+04 -0.35265E-05 -0.15561E-04 1016 0.241E-02 0.165E-02 DAV: 5 -0.142844954679E+04 0.77851E-06 -0.26237E-05 736 0.114E-02 119 F= -.14284495E+04 E0= -.14284651E+04 d E =-.608248E-03 curvature: -6.66 expect dE=-0.175E-01 dE for cont linesearch -0.101E-05 trial: gam= 1.24350 g(F)= 0.263E-02 g(S)= 0.000E+00 ort =-0.654E-04 (trialstep = 0.148E+00) search vector abs. value= 0.462E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844971538E+04 -0.16781E-03 -0.10400E-01 896 0.534E-01 0.696E-02 DAV: 2 -0.142844989312E+04 -0.17775E-03 -0.21918E-03 976 0.683E-02 0.448E-02 DAV: 3 -0.142844988191E+04 0.11215E-04 -0.49314E-05 1024 0.144E-02 0.261E-02 DAV: 4 -0.142844988239E+04 -0.47656E-06 -0.26812E-05 808 0.102E-02 120 F= -.14284499E+04 E0= -.14284655E+04 d E =-.335595E-03 trial-energy change: -0.000336 1 .order -0.000311 -0.000377 -0.000246 step: 0.4247(harm= 0.4247) dis= 0.00318 next Energy= -1428.450088 (dE=-0.541E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844966170E+04 0.22021E-03 -0.36549E-01 896 0.100E+00 0.130E-01 DAV: 2 -0.142845027605E+04 -0.61434E-03 -0.76945E-03 976 0.128E-01 0.843E-02 DAV: 3 -0.142845023395E+04 0.42096E-04 -0.18174E-04 1080 0.275E-02 0.493E-02 DAV: 4 -0.142845023484E+04 -0.88396E-06 -0.99688E-05 1024 0.194E-02 121 F= -.14284502E+04 E0= -.14284658E+04 d E =-.688044E-03 curvature: -3.85 expect dE=-0.691E-02 dE for cont linesearch -0.299E-06 trial: gam= 0.44754 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.599E-04 (trialstep = 0.203E+00) search vector abs. value= 0.111E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845049339E+04 -0.25943E-03 -0.46698E-02 896 0.360E-01 0.492E-02 DAV: 2 -0.142845057797E+04 -0.84586E-04 -0.10451E-03 1024 0.479E-02 0.320E-02 DAV: 3 -0.142845057164E+04 0.63360E-05 -0.26879E-05 840 0.111E-02 122 F= -.14284506E+04 E0= -.14284661E+04 d E =-.336801E-03 trial-energy change: -0.000337 1 .order -0.000314 -0.000370 -0.000257 step: 0.6669(harm= 0.6669) dis= 0.00219 next Energy= -1428.450843 (dE=-0.608E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845035625E+04 0.22173E-03 -0.23958E-01 896 0.816E-01 0.110E-01 DAV: 2 -0.142845075982E+04 -0.40357E-03 -0.51677E-03 1024 0.107E-01 0.723E-02 DAV: 3 -0.142845072747E+04 0.32346E-04 -0.14874E-04 1096 0.241E-02 0.419E-02 DAV: 4 -0.142845072598E+04 0.14850E-05 -0.68390E-05 1000 0.164E-02 123 F= -.14284507E+04 E0= -.14284663E+04 d E =-.491148E-03 curvature: -2.03 expect dE=-0.812E-02 dE for cont linesearch -0.107E-03 ZBRENT: interpolating opt : 0.4922 next Energy= -1428.450793 (dE=-0.558E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845071830E+04 0.91718E-05 -0.33973E-02 896 0.308E-01 0.385E-02 DAV: 2 -0.142845077482E+04 -0.56518E-04 -0.73915E-04 1000 0.403E-02 0.265E-02 DAV: 3 -0.142845076890E+04 0.59159E-05 -0.19246E-05 720 0.890E-03 124 F= -.14284508E+04 E0= -.14284663E+04 d E =-.534064E-03 curvature: -1.27 expect dE=-0.247E-02 dE for cont linesearch -0.955E-06 trial: gam= 1.27626 g(F)= 0.195E-02 g(S)= 0.000E+00 ort = 0.915E-04 (trialstep = 0.143E+00) search vector abs. value= 0.203E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845095005E+04 -0.17523E-03 -0.42301E-02 896 0.341E-01 0.426E-02 DAV: 2 -0.142845102490E+04 -0.74848E-04 -0.92233E-04 1016 0.446E-02 0.277E-02 DAV: 3 -0.142845101898E+04 0.59220E-05 -0.18978E-05 728 0.933E-03 125 F= -.14284510E+04 E0= -.14284666E+04 d E =-.250076E-03 trial-energy change: -0.000250 1 .order -0.000252 -0.000295 -0.000208 step: 0.4840(harm= 0.4840) dis= 0.00216 next Energy= -1428.451268 (dE=-0.500E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845090298E+04 0.12192E-03 -0.23713E-01 896 0.807E-01 0.107E-01 DAV: 2 -0.142845128786E+04 -0.38488E-03 -0.49096E-03 1040 0.103E-01 0.684E-02 DAV: 3 -0.142845125971E+04 0.28142E-04 -0.12073E-04 1104 0.220E-02 0.394E-02 DAV: 4 -0.142845126116E+04 -0.14449E-05 -0.66212E-05 976 0.157E-02 126 F= -.14284513E+04 E0= -.14284668E+04 d E =-.492259E-03 curvature: -2.38 expect dE=-0.374E-02 dE for cont linesearch -0.118E-04 ZBRENT: interpolating opt : 0.4230 next Energy= -1428.451271 (dE=-0.502E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845124466E+04 0.15057E-04 -0.74681E-03 896 0.144E-01 0.175E-02 DAV: 2 -0.142845125544E+04 -0.10784E-04 -0.15361E-04 1016 0.183E-02 0.119E-02 DAV: 3 -0.142845125408E+04 0.13633E-05 -0.37266E-06 496 0.385E-03 127 F= -.14284513E+04 E0= -.14284668E+04 d E =-.485178E-03 curvature: -1.95 expect dE=-0.246E-02 dE for cont linesearch -0.495E-05 trial: gam= 0.44651 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.199E+00) search vector abs. value= 0.551E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845144084E+04 -0.18540E-03 -0.22289E-02 896 0.248E-01 0.321E-02 DAV: 2 -0.142845147800E+04 -0.37158E-04 -0.48449E-04 1032 0.331E-02 0.212E-02 DAV: 3 -0.142845147431E+04 0.36895E-05 -0.12024E-05 616 0.751E-03 128 F= -.14284515E+04 E0= -.14284670E+04 d E =-.220231E-03 trial-energy change: -0.000220 1 .order -0.000221 -0.000271 -0.000171 step: 0.5361(harm= 0.5361) dis= 0.00118 next Energy= -1428.451620 (dE=-0.365E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845152182E+04 -0.43820E-04 -0.63056E-02 896 0.417E-01 0.568E-02 DAV: 2 -0.142845161902E+04 -0.97201E-04 -0.13049E-03 1048 0.545E-02 0.369E-02 DAV: 3 -0.142845161014E+04 0.88749E-05 -0.38641E-05 920 0.126E-02 129 F= -.14284516E+04 E0= -.14284671E+04 d E =-.356067E-03 curvature: -1.08 expect dE=-0.132E-02 dE for cont linesearch -0.316E-06 trial: gam= 1.09969 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.401E-04 (trialstep = 0.188E+00) search vector abs. value= 0.779E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845175227E+04 -0.13325E-03 -0.28272E-02 896 0.279E-01 0.394E-02 DAV: 2 -0.142845179553E+04 -0.43260E-04 -0.58116E-04 1032 0.361E-02 0.255E-02 DAV: 3 -0.142845179191E+04 0.36171E-05 -0.16135E-05 672 0.834E-03 130 F= -.14284518E+04 E0= -.14284673E+04 d E =-.181770E-03 trial-energy change: -0.000182 1 .order -0.000183 -0.000221 -0.000145 step: 0.5518(harm= 0.5518) dis= 0.00150 next Energy= -1428.451934 (dE=-0.324E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845175017E+04 0.45366E-04 -0.10586E-01 896 0.540E-01 0.720E-02 DAV: 2 -0.142845192253E+04 -0.17237E-03 -0.22290E-03 1032 0.702E-02 0.472E-02 DAV: 3 -0.142845190818E+04 0.14349E-04 -0.60765E-05 1056 0.155E-02 0.271E-02 DAV: 4 -0.142845190752E+04 0.66606E-06 -0.31057E-05 808 0.109E-02 131 F= -.14284519E+04 E0= -.14284674E+04 d E =-.297372E-03 curvature: -1.83 expect dE=-0.322E-02 dE for cont linesearch -0.104E-04 trial: gam= 1.36454 g(F)= 0.175E-02 g(S)= 0.000E+00 ort =-0.211E-03 (trialstep = 0.130E+00) search vector abs. value= 0.157E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845204434E+04 -0.13616E-03 -0.26978E-02 896 0.271E-01 0.363E-02 DAV: 2 -0.142845208933E+04 -0.44990E-04 -0.56980E-04 1016 0.354E-02 0.235E-02 DAV: 3 -0.142845208583E+04 0.35040E-05 -0.12275E-05 624 0.793E-03 132 F= -.14284521E+04 E0= -.14284676E+04 d E =-.178312E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000178 1 .order -0.000171 -0.000190 -0.000152 step: 0.5186(harm= 0.6517) dis= 0.00201 next Energy= -1428.452386 (dE=-0.478E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845192296E+04 0.16638E-03 -0.24054E-01 896 0.811E-01 0.107E-01 DAV: 2 -0.142845230152E+04 -0.37857E-03 -0.49222E-03 1016 0.104E-01 0.697E-02 DAV: 3 -0.142845227164E+04 0.29880E-04 -0.12656E-04 1088 0.227E-02 0.402E-02 DAV: 4 -0.142845227184E+04 -0.19924E-06 -0.72353E-05 1016 0.163E-02 133 F= -.14284523E+04 E0= -.14284678E+04 d E =-.364325E-03 curvature: -3.26 expect dE=-0.605E-02 dE for cont linesearch -0.448E-04 ZBRENT: interpolating opt : 0.4085 next Energy= -1428.452297 (dE=-0.390E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845224765E+04 0.23992E-04 -0.19115E-02 896 0.229E-01 0.283E-02 DAV: 2 -0.142845227608E+04 -0.28426E-04 -0.38887E-04 1008 0.292E-02 0.192E-02 DAV: 3 -0.142845227293E+04 0.31445E-05 -0.94135E-06 544 0.626E-03 134 F= -.14284523E+04 E0= -.14284678E+04 d E =-.365415E-03 curvature: -1.86 expect dE=-0.240E-02 dE for cont linesearch -0.357E-05 trial: gam= 0.46062 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.185E+00) search vector abs. value= 0.478E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845245319E+04 -0.17711E-03 -0.17674E-02 896 0.223E-01 0.280E-02 DAV: 2 -0.142845248506E+04 -0.31873E-04 -0.40319E-04 1024 0.302E-02 0.189E-02 DAV: 3 -0.142845248185E+04 0.32127E-05 -0.88824E-06 576 0.656E-03 135 F= -.14284525E+04 E0= -.14284680E+04 d E =-.208915E-03 trial-energy change: -0.000209 1 .order -0.000210 -0.000254 -0.000167 step: 0.5406(harm= 0.5406) dis= 0.00117 next Energy= -1428.452643 (dE=-0.370E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845253743E+04 -0.52371E-04 -0.63662E-02 896 0.423E-01 0.564E-02 DAV: 2 -0.142845264202E+04 -0.10459E-03 -0.13615E-03 1032 0.556E-02 0.372E-02 DAV: 3 -0.142845263230E+04 0.97278E-05 -0.37454E-05 904 0.125E-02 136 F= -.14284526E+04 E0= -.14284681E+04 d E =-.359364E-03 curvature: -0.94 expect dE=-0.124E-02 dE for cont linesearch -0.857E-07 trial: gam= 1.15729 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.208E-04 (trialstep = 0.160E+00) search vector abs. value= 0.766E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845277485E+04 -0.13283E-03 -0.20827E-02 896 0.241E-01 0.341E-02 DAV: 2 -0.142845280705E+04 -0.32197E-04 -0.43093E-04 1048 0.312E-02 0.218E-02 DAV: 3 -0.142845280447E+04 0.25825E-05 -0.12084E-05 632 0.738E-03 137 F= -.14284528E+04 E0= -.14284683E+04 d E =-.172172E-03 trial-energy change: -0.000172 1 .order -0.000174 -0.000206 -0.000143 step: 0.5224(harm= 0.5224) dis= 0.00147 next Energy= -1428.452968 (dE=-0.336E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845278035E+04 0.26696E-04 -0.10796E-01 896 0.550E-01 0.722E-02 DAV: 2 -0.142845296074E+04 -0.18039E-03 -0.22993E-03 1040 0.715E-02 0.470E-02 DAV: 3 -0.142845294612E+04 0.14627E-04 -0.62983E-05 1064 0.159E-02 0.270E-02 DAV: 4 -0.142845294583E+04 0.28252E-06 -0.28552E-05 760 0.108E-02 138 F= -.14284529E+04 E0= -.14284684E+04 d E =-.313540E-03 curvature: -1.56 expect dE=-0.178E-02 dE for cont linesearch -0.603E-05 trial: gam= 0.84529 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.232E+00) search vector abs. value= 0.633E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845306870E+04 -0.12258E-03 -0.36884E-02 896 0.318E-01 0.430E-02 DAV: 2 -0.142845313089E+04 -0.62188E-04 -0.80807E-04 1032 0.427E-02 0.277E-02 DAV: 3 -0.142845312539E+04 0.55027E-05 -0.20835E-05 760 0.978E-03 139 F= -.14284531E+04 E0= -.14284686E+04 d E =-.179552E-03 trial-energy change: -0.000180 1 .order -0.000175 -0.000233 -0.000117 step: 0.4666(harm= 0.4666) dis= 0.00123 next Energy= -1428.453180 (dE=-0.234E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845311366E+04 0.17225E-04 -0.36839E-02 896 0.319E-01 0.447E-02 DAV: 2 -0.142845317003E+04 -0.56370E-04 -0.76803E-04 1024 0.417E-02 0.287E-02 DAV: 3 -0.142845316496E+04 0.50757E-05 -0.22565E-05 784 0.968E-03 140 F= -.14284532E+04 E0= -.14284686E+04 d E =-.219123E-03 curvature: -1.47 expect dE=-0.196E-02 dE for cont linesearch -0.315E-05 trial: gam= 1.14871 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.188E+00) search vector abs. value= 0.941E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845330983E+04 -0.13979E-03 -0.34535E-02 896 0.307E-01 0.415E-02 DAV: 2 -0.142845336321E+04 -0.53387E-04 -0.69984E-04 1016 0.394E-02 0.270E-02 DAV: 3 -0.142845335897E+04 0.42394E-05 -0.17380E-05 704 0.871E-03 141 F= -.14284534E+04 E0= -.14284688E+04 d E =-.194015E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000194 1 .order -0.000197 -0.000225 -0.000169 step: 0.7509(harm= 0.7565) dis= 0.00232 next Energy= -1428.453618 (dE=-0.453E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845312160E+04 0.24161E-03 -0.31291E-01 896 0.925E-01 0.120E-01 DAV: 2 -0.142845362676E+04 -0.50516E-03 -0.64779E-03 1008 0.119E-01 0.792E-02 DAV: 3 -0.142845358783E+04 0.38928E-04 -0.16683E-04 1088 0.258E-02 0.461E-02 DAV: 4 -0.142845358785E+04 -0.24593E-07 -0.90579E-05 1008 0.182E-02 142 F= -.14284536E+04 E0= -.14284690E+04 d E =-.422895E-03 curvature: -2.97 expect dE=-0.676E-02 dE for cont linesearch -0.288E-04 ZBRENT: interpolating opt : 0.6095 next Energy= -1428.453609 (dE=-0.444E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845355386E+04 0.33965E-04 -0.19546E-02 896 0.232E-01 0.281E-02 DAV: 2 -0.142845358355E+04 -0.29687E-04 -0.40337E-04 976 0.298E-02 0.194E-02 DAV: 3 -0.142845358043E+04 0.31254E-05 -0.94160E-06 600 0.623E-03 143 F= -.14284536E+04 E0= -.14284690E+04 d E =-.415468E-03 curvature: -2.21 expect dE=-0.358E-02 dE for cont linesearch -0.629E-05 trial: gam= 0.90621 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.265E+00) search vector abs. value= 0.965E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845380105E+04 -0.21750E-03 -0.72602E-02 896 0.448E-01 0.567E-02 DAV: 2 -0.142845392522E+04 -0.12416E-03 -0.15924E-03 1024 0.595E-02 0.378E-02 DAV: 3 -0.142845391399E+04 0.11225E-04 -0.42064E-05 952 0.129E-02 0.221E-02 DAV: 4 -0.142845391274E+04 0.12527E-05 -0.18381E-05 592 0.863E-03 144 F= -.14284539E+04 E0= -.14284693E+04 d E =-.332312E-03 trial-energy change: -0.000332 1 .order -0.000325 -0.000470 -0.000181 step: 0.4320(harm= 0.4320) dis= 0.00120 next Energy= -1428.453963 (dE=-0.382E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845393696E+04 -0.22974E-04 -0.28435E-02 896 0.280E-01 0.374E-02 DAV: 2 -0.142845398496E+04 -0.47993E-04 -0.61290E-04 1032 0.370E-02 0.242E-02 DAV: 3 -0.142845398092E+04 0.40371E-05 -0.14668E-05 656 0.823E-03 145 F= -.14284540E+04 E0= -.14284694E+04 d E =-.400494E-03 curvature: -1.18 expect dE=-0.117E-02 dE for cont linesearch -0.169E-05 trial: gam= 0.73395 g(F)= 0.997E-03 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.299E+00) search vector abs. value= 0.637E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845410892E+04 -0.12396E-03 -0.59704E-02 896 0.406E-01 0.547E-02 DAV: 2 -0.142845421009E+04 -0.10117E-03 -0.13050E-03 1008 0.536E-02 0.365E-02 DAV: 3 -0.142845420149E+04 0.85939E-05 -0.34282E-05 920 0.120E-02 146 F= -.14284542E+04 E0= -.14284696E+04 d E =-.220574E-03 trial-energy change: -0.000221 1 .order -0.000222 -0.000324 -0.000121 step: 0.4772(harm= 0.4772) dis= 0.00106 next Energy= -1428.454239 (dE=-0.258E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845420416E+04 0.59297E-05 -0.21000E-02 896 0.241E-01 0.348E-02 DAV: 2 -0.142845423631E+04 -0.32148E-04 -0.43664E-04 1008 0.313E-02 0.226E-02 DAV: 3 -0.142845423377E+04 0.25310E-05 -0.12350E-05 664 0.736E-03 147 F= -.14284542E+04 E0= -.14284697E+04 d E =-.252855E-03 curvature: -1.40 expect dE=-0.137E-02 dE for cont linesearch -0.112E-07 trial: gam= 1.04743 g(F)= 0.979E-03 g(S)= 0.000E+00 ort =-0.714E-05 (trialstep = 0.268E+00) search vector abs. value= 0.795E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845434539E+04 -0.10909E-03 -0.59439E-02 896 0.403E-01 0.537E-02 DAV: 2 -0.142845444045E+04 -0.95055E-04 -0.12401E-03 1016 0.525E-02 0.345E-02 DAV: 3 -0.142845443398E+04 0.64726E-05 -0.33226E-05 920 0.111E-02 148 F= -.14284544E+04 E0= -.14284699E+04 d E =-.200201E-03 trial-energy change: -0.000200 1 .order -0.000200 -0.000260 -0.000139 step: 0.5742(harm= 0.5742) dis= 0.00141 next Energy= -1428.454513 (dE=-0.279E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845440414E+04 0.36311E-04 -0.77496E-02 896 0.461E-01 0.627E-02 DAV: 2 -0.142845452434E+04 -0.12020E-03 -0.15901E-03 1016 0.595E-02 0.401E-02 DAV: 3 -0.142845451636E+04 0.79785E-05 -0.45650E-05 992 0.129E-02 149 F= -.14284545E+04 E0= -.14284700E+04 d E =-.282584E-03 curvature: -2.35 expect dE=-0.339E-02 dE for cont linesearch -0.875E-11 trial: gam= 1.28274 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.172E-06 (trialstep = 0.180E+00) search vector abs. value= 0.145E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845467080E+04 -0.14646E-03 -0.48504E-02 896 0.363E-01 0.499E-02 DAV: 2 -0.142845474347E+04 -0.72671E-04 -0.96786E-04 1016 0.463E-02 0.322E-02 DAV: 3 -0.142845473848E+04 0.49867E-05 -0.27136E-05 840 0.101E-02 150 F= -.14284547E+04 E0= -.14284702E+04 d E =-.222120E-03 trial-energy change: -0.000222 1 .order -0.000220 -0.000260 -0.000179 step: 0.5802(harm= 0.5802) dis= 0.00200 next Energy= -1428.454935 (dE=-0.419E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845457801E+04 0.16546E-03 -0.24084E-01 896 0.809E-01 0.106E-01 DAV: 2 -0.142845496054E+04 -0.38253E-03 -0.49338E-03 1008 0.104E-01 0.694E-02 DAV: 3 -0.142845493275E+04 0.27791E-04 -0.12673E-04 1080 0.217E-02 0.400E-02 DAV: 4 -0.142845493381E+04 -0.10643E-05 -0.65202E-05 1008 0.158E-02 151 F= -.14284549E+04 E0= -.14284703E+04 d E =-.417452E-03 curvature: -2.92 expect dE=-0.541E-02 dE for cont linesearch -0.163E-04 ZBRENT: interpolating opt : 0.4912 next Energy= -1428.454946 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845491020E+04 0.22550E-04 -0.11768E-02 896 0.179E-01 0.218E-02 DAV: 2 -0.142845492774E+04 -0.17547E-04 -0.24163E-04 984 0.230E-02 0.151E-02 DAV: 3 -0.142845492570E+04 0.20446E-05 -0.56169E-06 496 0.469E-03 152 F= -.14284549E+04 E0= -.14284703E+04 d E =-.409341E-03 curvature: -2.27 expect dE=-0.307E-02 dE for cont linesearch -0.681E-05 trial: gam= 0.83110 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.209E-03 (trialstep = 0.242E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845508263E+04 -0.15488E-03 -0.74443E-02 896 0.450E-01 0.568E-02 DAV: 2 -0.142845521219E+04 -0.12956E-03 -0.16307E-03 984 0.595E-02 0.386E-02 DAV: 3 -0.142845520072E+04 0.11474E-04 -0.38170E-05 928 0.127E-02 0.228E-02 DAV: 4 -0.142845519940E+04 0.13131E-05 -0.23085E-05 712 0.956E-03 153 F= -.14284552E+04 E0= -.14284706E+04 d E =-.273703E-03 trial-energy change: -0.000274 1 .order -0.000265 -0.000370 -0.000160 step: 0.4269(harm= 0.4269) dis= 0.00139 next Energy= -1428.455252 (dE=-0.326E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845521493E+04 -0.14212E-04 -0.43120E-02 896 0.342E-01 0.450E-02 DAV: 2 -0.142845528987E+04 -0.74939E-04 -0.93664E-04 984 0.452E-02 0.299E-02 DAV: 3 -0.142845528375E+04 0.61134E-05 -0.21039E-05 816 0.989E-03 154 F= -.14284553E+04 E0= -.14284707E+04 d E =-.358054E-03 curvature: -1.64 expect dE=-0.167E-02 dE for cont linesearch -0.471E-05 trial: gam= 0.82544 g(F)= 0.102E-02 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.279E+00) search vector abs. value= 0.932E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845541638E+04 -0.12651E-03 -0.76643E-02 896 0.457E-01 0.595E-02 DAV: 2 -0.142845553717E+04 -0.12079E-03 -0.15474E-03 1008 0.581E-02 0.393E-02 DAV: 3 -0.142845552773E+04 0.94337E-05 -0.37945E-05 912 0.124E-02 155 F= -.14284555E+04 E0= -.14284709E+04 d E =-.243980E-03 trial-energy change: -0.000244 1 .order -0.000243 -0.000327 -0.000160 step: 0.5452(harm= 0.5452) dis= 0.00166 next Energy= -1428.455603 (dE=-0.319E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845550371E+04 0.33453E-04 -0.69219E-02 896 0.434E-01 0.573E-02 DAV: 2 -0.142845561061E+04 -0.10689E-03 -0.13728E-03 1008 0.546E-02 0.376E-02 DAV: 3 -0.142845560251E+04 0.80990E-05 -0.34320E-05 912 0.118E-02 156 F= -.14284556E+04 E0= -.14284710E+04 d E =-.318755E-03 curvature: -2.17 expect dE=-0.291E-02 dE for cont linesearch -0.180E-07 trial: gam= 1.44133 g(F)= 0.134E-02 g(S)= 0.000E+00 ort =-0.881E-05 (trialstep = 0.150E+00) search vector abs. value= 0.207E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845571700E+04 -0.10639E-03 -0.47869E-02 896 0.360E-01 0.478E-02 DAV: 2 -0.142845578930E+04 -0.72304E-04 -0.94089E-04 992 0.452E-02 0.310E-02 DAV: 3 -0.142845578448E+04 0.48166E-05 -0.22158E-05 808 0.956E-03 157 F= -.14284558E+04 E0= -.14284711E+04 d E =-.181975E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000182 1 .order -0.000181 -0.000199 -0.000163 step: 0.5994(harm= 0.8182) dis= 0.00275 next Energy= -1428.456146 (dE=-0.544E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845542843E+04 0.36087E-03 -0.43433E-01 896 0.108E+00 0.138E-01 DAV: 2 -0.142845612005E+04 -0.69162E-03 -0.88090E-03 992 0.138E-01 0.912E-02 DAV: 3 -0.142845607126E+04 0.48784E-04 -0.20519E-04 1088 0.283E-02 0.527E-02 DAV: 4 -0.142845607424E+04 -0.29806E-05 -0.11629E-04 1024 0.211E-02 0.137E-02 DAV: 5 -0.142845607381E+04 0.43636E-06 -0.19420E-05 656 0.985E-03 158 F= -.14284561E+04 E0= -.14284714E+04 d E =-.471297E-03 curvature: -5.68 expect dE=-0.118E-01 dE for cont linesearch -0.262E-05 trial: gam= 1.16613 g(F)= 0.209E-02 g(S)= 0.000E+00 ort = 0.976E-04 (trialstep = 0.163E+00) search vector abs. value= 0.304E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845624942E+04 -0.17518E-03 -0.85454E-02 896 0.480E-01 0.623E-02 DAV: 2 -0.142845639613E+04 -0.14671E-03 -0.18267E-03 992 0.625E-02 0.408E-02 DAV: 3 -0.142845638603E+04 0.10092E-04 -0.41118E-05 976 0.129E-02 0.239E-02 DAV: 4 -0.142845638655E+04 -0.51362E-06 -0.23994E-05 752 0.964E-03 159 F= -.14284564E+04 E0= -.14284717E+04 d E =-.312743E-03 trial-energy change: -0.000313 1 .order -0.000290 -0.000358 -0.000221 step: 0.4263(harm= 0.4263) dis= 0.00231 next Energy= -1428.456543 (dE=-0.469E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845627722E+04 0.10882E-03 -0.22323E-01 896 0.775E-01 0.101E-01 DAV: 2 -0.142845665278E+04 -0.37556E-03 -0.47616E-03 992 0.101E-01 0.662E-02 DAV: 3 -0.142845662566E+04 0.27119E-04 -0.11399E-04 1072 0.212E-02 0.390E-02 DAV: 4 -0.142845662640E+04 -0.74722E-06 -0.64408E-05 1008 0.157E-02 160 F= -.14284566E+04 E0= -.14284719E+04 d E =-.552598E-03 curvature: -2.95 expect dE=-0.504E-02 dE for cont linesearch -0.344E-06 trial: gam= 0.88755 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.596E-04 (trialstep = 0.216E+00) search vector abs. value= 0.256E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845676718E+04 -0.14152E-03 -0.12477E-01 896 0.581E-01 0.765E-02 DAV: 2 -0.142845697737E+04 -0.21019E-03 -0.26452E-03 976 0.758E-02 0.496E-02 DAV: 3 -0.142845696347E+04 0.13902E-04 -0.64819E-05 1056 0.159E-02 0.290E-02 DAV: 4 -0.142845696426E+04 -0.78708E-06 -0.32674E-05 856 0.114E-02 161 F= -.14284570E+04 E0= -.14284722E+04 d E =-.337853E-03 trial-energy change: -0.000338 1 .order -0.000283 -0.000357 -0.000210 step: 0.2923(harm= 0.5225) dis= 0.00142 next Energy= -1428.457004 (dE=-0.378E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845701925E+04 -0.55779E-04 -0.15871E-02 896 0.207E-01 0.281E-02 DAV: 2 -0.142845704659E+04 -0.27344E-04 -0.34059E-04 992 0.273E-02 0.179E-02 DAV: 3 -0.142845704486E+04 0.17283E-05 -0.71041E-06 552 0.584E-03 162 F= -.14284570E+04 E0= -.14284723E+04 d E =-.418462E-03 curvature: -1.76 expect dE=-0.171E-02 dE for cont linesearch -0.613E-04 ZBRENT: increasing intervall opt : 0.4457 next Energy= -1428.457185 (dE=-0.559E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845705265E+04 -0.60533E-05 -0.62466E-02 896 0.411E-01 0.541E-02 DAV: 2 -0.142845715320E+04 -0.10055E-03 -0.12880E-03 1008 0.528E-02 0.352E-02 DAV: 3 -0.142845714630E+04 0.68967E-05 -0.31948E-05 920 0.109E-02 163 F= -.14284571E+04 E0= -.14284724E+04 d E =-.519900E-03 curvature: -4.03 expect dE=-0.661E-02 dE for cont linesearch -0.231E-04 ZBRENT: increasing intervall opt : 0.7525 next Energy= -1428.457092 (dE=-0.466E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845672089E+04 0.43231E-03 -0.25015E-01 896 0.823E-01 0.108E-01 DAV: 2 -0.142845712252E+04 -0.40164E-03 -0.51513E-03 968 0.106E-01 0.705E-02 DAV: 3 -0.142845709473E+04 0.27796E-04 -0.13333E-04 1080 0.219E-02 0.403E-02 DAV: 4 -0.142845709583E+04 -0.10979E-05 -0.60673E-05 1016 0.156E-02 164 F= -.14284571E+04 E0= -.14284723E+04 d E =-.469423E-03 curvature: 9.41 expect dE= 0.504E-01 dE for cont linesearch 0.395E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5285 next Energy= -1428.457162 (dE=-0.536E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845696866E+04 0.12607E-03 -0.13344E-01 896 0.601E-01 0.754E-02 DAV: 2 -0.142845718545E+04 -0.21679E-03 -0.27917E-03 968 0.777E-02 0.504E-02 DAV: 3 -0.142845716779E+04 0.17655E-04 -0.69375E-05 1056 0.157E-02 0.288E-02 DAV: 4 -0.142845716653E+04 0.12637E-05 -0.30627E-05 816 0.111E-02 165 F= -.14284572E+04 E0= -.14284724E+04 d E =-.540126E-03 curvature: -0.38 expect dE=-0.900E-03 dE for cont linesearch -0.138E-05 trial: gam= 1.49552 g(F)= 0.238E-02 g(S)= 0.000E+00 ort = 0.305E-03 (trialstep = 0.118E+00) search vector abs. value= 0.605E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845730306E+04 -0.13527E-03 -0.88057E-02 896 0.488E-01 0.604E-02 DAV: 2 -0.142845744625E+04 -0.14318E-03 -0.18071E-03 952 0.621E-02 0.401E-02 DAV: 3 -0.142845743547E+04 0.10775E-04 -0.38512E-05 944 0.122E-02 0.230E-02 DAV: 4 -0.142845743520E+04 0.27454E-06 -0.22084E-05 696 0.938E-03 166 F= -.14284574E+04 E0= -.14284727E+04 d E =-.268669E-03 trial-energy change: -0.000269 1 .order -0.000273 -0.000334 -0.000213 step: 0.3240(harm= 0.3240) dis= 0.00249 next Energy= -1428.457626 (dE=-0.460E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845736647E+04 0.68999E-04 -0.27295E-01 896 0.858E-01 0.110E-01 DAV: 2 -0.142845782016E+04 -0.45368E-03 -0.56436E-03 952 0.110E-01 0.714E-02 DAV: 3 -0.142845779059E+04 0.29562E-04 -0.12322E-04 1080 0.222E-02 0.414E-02 DAV: 4 -0.142845779223E+04 -0.16404E-05 -0.69304E-05 1016 0.164E-02 167 F= -.14284578E+04 E0= -.14284731E+04 d E =-.625706E-03 curvature: -3.45 expect dE=-0.605E-02 dE for cont linesearch -0.375E-04 ZBRENT: increasing intervall opt : 0.7369 next Energy= -1428.457715 (dE=-0.549E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845635298E+04 0.14376E-02 -0.10917E+00 896 0.172E+00 0.219E-01 DAV: 2 -0.142845816503E+04 -0.18121E-02 -0.22556E-02 952 0.219E-01 0.143E-01 DAV: 3 -0.142845804555E+04 0.11947E-03 -0.49174E-04 1080 0.443E-02 0.829E-02 DAV: 4 -0.142845805163E+04 -0.60726E-05 -0.27883E-04 1032 0.329E-02 0.212E-02 DAV: 5 -0.142845805193E+04 -0.30658E-06 -0.50618E-05 936 0.148E-02 168 F= -.14284581E+04 E0= -.14284733E+04 d E =-.885404E-03 curvature: 7.09 expect dE= 0.309E-01 dE for cont linesearch 0.629E-05 trial: gam= 1.67302 g(F)= 0.435E-02 g(S)= 0.000E+00 ort =-0.232E-03 (trialstep = 0.845E-01) search vector abs. value= 0.173E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845815462E+04 -0.10299E-03 -0.13154E-01 896 0.594E-01 0.767E-02 DAV: 2 -0.142845838206E+04 -0.22744E-03 -0.27653E-03 960 0.763E-02 0.497E-02 DAV: 3 -0.142845836841E+04 0.13648E-04 -0.56956E-05 1056 0.155E-02 0.290E-02 DAV: 4 -0.142845836980E+04 -0.13924E-05 -0.35069E-05 912 0.116E-02 169 F= -.14284584E+04 E0= -.14284736E+04 d E =-.317871E-03 trial-energy change: -0.000318 1 .order -0.000282 -0.000335 -0.000229 step: 0.2667(harm= 0.2667) dis= 0.00352 next Energy= -1428.458580 (dE=-0.528E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845786539E+04 0.50303E-03 -0.61182E-01 896 0.128E+00 0.164E-01 DAV: 2 -0.142845888746E+04 -0.10221E-02 -0.12747E-02 960 0.164E-01 0.108E-01 DAV: 3 -0.142845881679E+04 0.70672E-04 -0.27586E-04 1088 0.336E-02 0.628E-02 DAV: 4 -0.142845881989E+04 -0.31000E-05 -0.16955E-04 1032 0.255E-02 0.164E-02 DAV: 5 -0.142845881953E+04 0.35936E-06 -0.29088E-05 728 0.116E-02 170 F= -.14284588E+04 E0= -.14284741E+04 d E =-.767593E-03 curvature: -5.82 expect dE=-0.153E-01 dE for cont linesearch -0.600E-04 ZBRENT: increasing intervall opt : 0.6310 next Energy= -1428.458807 (dE=-0.755E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845498930E+04 0.38306E-02 -0.24436E+00 896 0.256E+00 0.327E-01 DAV: 2 -0.142845907311E+04 -0.40838E-02 -0.50822E-02 960 0.328E-01 0.214E-01 DAV: 3 -0.142845878843E+04 0.28468E-03 -0.10928E-03 1088 0.666E-02 0.125E-01 DAV: 4 -0.142845879651E+04 -0.80842E-05 -0.66191E-04 1032 0.503E-02 0.320E-02 DAV: 5 -0.142845879630E+04 0.21369E-06 -0.12194E-04 1040 0.229E-02 0.164E-02 DAV: 6 -0.142845879619E+04 0.10600E-06 -0.26963E-05 808 0.910E-03 171 F= -.14284588E+04 E0= -.14284741E+04 d E =-.744261E-03 curvature: 1.26 expect dE= 0.122E-01 dE for cont linesearch 0.248E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4195 next Energy= -1428.458922 (dE=-0.870E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845771433E+04 0.10820E-02 -0.82227E-01 896 0.149E+00 0.188E-01 DAV: 2 -0.142845905996E+04 -0.13456E-02 -0.17020E-02 960 0.190E-01 0.124E-01 DAV: 3 -0.142845895750E+04 0.10246E-03 -0.37487E-04 1088 0.388E-02 0.724E-02 DAV: 4 -0.142845895734E+04 0.16564E-06 -0.22788E-04 1024 0.294E-02 0.188E-02 DAV: 5 -0.142845895744E+04 -0.97119E-07 -0.40472E-05 840 0.134E-02 172 F= -.14284590E+04 E0= -.14284742E+04 d E =-.905503E-03 curvature: -5.17 expect dE=-0.222E-01 dE for cont linesearch -0.483E-05 trial: gam= 0.81463 g(F)= 0.429E-02 g(S)= 0.000E+00 ort = 0.402E-03 (trialstep = 0.151E+00) search vector abs. value= 0.120E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845910817E+04 -0.15083E-03 -0.29088E-01 896 0.884E-01 0.111E-01 DAV: 2 -0.142845957594E+04 -0.46778E-03 -0.59728E-03 960 0.113E-01 0.744E-02 DAV: 3 -0.142845953819E+04 0.37756E-04 -0.13682E-04 1080 0.231E-02 0.431E-02 DAV: 4 -0.142845953690E+04 0.12841E-05 -0.77448E-05 1016 0.172E-02 173 F= -.14284595E+04 E0= -.14284748E+04 d E =-.579467E-03 trial-energy change: -0.000579 1 .order -0.000532 -0.000699 -0.000365 step: 0.2243(harm= 0.3168) dis= 0.00251 next Energy= -1428.459630 (dE=-0.672E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845964225E+04 -0.10407E-03 -0.67970E-02 896 0.427E-01 0.563E-02 DAV: 2 -0.142845975779E+04 -0.11553E-03 -0.14226E-03 968 0.552E-02 0.366E-02 DAV: 3 -0.142845975010E+04 0.76803E-05 -0.29872E-05 904 0.116E-02 174 F= -.14284598E+04 E0= -.14284750E+04 d E =-.792669E-03 curvature: -2.82 expect dE=-0.586E-02 dE for cont linesearch -0.165E-03 ZBRENT: increasing intervall opt : 0.3701 next Energy= -1428.460169 (dE=-0.121E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845965025E+04 0.10754E-03 -0.26775E-01 896 0.848E-01 0.110E-01 DAV: 2 -0.142846007726E+04 -0.42702E-03 -0.54120E-03 960 0.108E-01 0.724E-02 DAV: 3 -0.142846004771E+04 0.29549E-04 -0.12663E-04 1088 0.222E-02 0.416E-02 DAV: 4 -0.142846004962E+04 -0.19077E-05 -0.69890E-05 1016 0.164E-02 175 F= -.14284600E+04 E0= -.14284752E+04 d E =-.109219E-02 curvature: -7.19 expect dE=-0.182E-01 dE for cont linesearch -0.266E-04 ZBRENT: extrapolating opt : 0.4192 next Energy= -1428.460066 (dE=-0.111E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846006047E+04 -0.12752E-04 -0.31053E-02 896 0.289E-01 0.385E-02 DAV: 2 -0.142846011444E+04 -0.53969E-04 -0.65758E-04 976 0.375E-02 0.248E-02 DAV: 3 -0.142846011090E+04 0.35349E-05 -0.12431E-05 688 0.804E-03 176 F= -.14284601E+04 E0= -.14284753E+04 d E =-.115346E-02 curvature: -4.41 expect dE=-0.132E-01 dE for cont linesearch -0.450E-04 ZBRENT: increasing intervall opt : 0.5175 next Energy= -1428.460262 (dE=-0.131E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845999417E+04 0.12027E-03 -0.12170E-01 896 0.572E-01 0.742E-02 DAV: 2 -0.142846018886E+04 -0.19469E-03 -0.24648E-03 968 0.726E-02 0.487E-02 DAV: 3 -0.142846017556E+04 0.13300E-04 -0.57083E-05 1056 0.149E-02 0.280E-02 DAV: 4 -0.142846017637E+04 -0.81252E-06 -0.31725E-05 840 0.112E-02 177 F= -.14284602E+04 E0= -.14284753E+04 d E =-.121894E-02 curvature: -14.88 expect dE=-0.672E-01 dE for cont linesearch -0.770E-05 trial: gam= 1.13318 g(F)= 0.452E-02 g(S)= 0.000E+00 ort =-0.249E-03 (trialstep = 0.171E+00) search vector abs. value= 0.158E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846013213E+04 0.43434E-04 -0.48599E-01 896 0.114E+00 0.146E-01 DAV: 2 -0.142846093582E+04 -0.80369E-03 -0.10050E-02 952 0.146E-01 0.957E-02 DAV: 3 -0.142846088019E+04 0.55633E-04 -0.22313E-04 1088 0.297E-02 0.558E-02 DAV: 4 -0.142846088260E+04 -0.24176E-05 -0.12476E-04 1032 0.218E-02 0.145E-02 DAV: 5 -0.142846088261E+04 -0.71086E-08 -0.21752E-05 704 0.100E-02 178 F= -.14284609E+04 E0= -.14284760E+04 d E =-.706237E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000706 1 .order -0.000635 -0.000723 -0.000548 step: 0.6823(harm= 0.7066) dis= 0.00894 next Energy= -1428.461673 (dE=-0.150E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845483156E+04 0.60510E-02 -0.43658E+00 896 0.342E+00 0.435E-01 DAV: 2 -0.142846204137E+04 -0.72098E-02 -0.90159E-02 952 0.437E-01 0.286E-01 DAV: 3 -0.142846153392E+04 0.50746E-03 -0.19947E-03 1088 0.882E-02 0.167E-01 DAV: 4 -0.142846154260E+04 -0.86831E-05 -0.10996E-03 1032 0.646E-02 0.425E-02 DAV: 5 -0.142846154486E+04 -0.22627E-05 -0.20708E-04 1032 0.297E-02 0.210E-02 DAV: 6 -0.142846154460E+04 0.26004E-06 -0.42338E-05 912 0.114E-02 179 F= -.14284615E+04 E0= -.14284766E+04 d E =-.136823E-02 curvature: -13.12 expect dE=-0.997E-01 dE for cont linesearch -0.857E-04 ZBRENT: interpolating opt : 0.5595 next Energy= -1428.461607 (dE=-0.143E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846122096E+04 0.32390E-03 -0.25102E-01 896 0.821E-01 0.103E-01 DAV: 2 -0.142846162107E+04 -0.40011E-03 -0.51370E-03 944 0.105E-01 0.688E-02 DAV: 3 -0.142846158816E+04 0.32906E-04 -0.11787E-04 1088 0.214E-02 0.399E-02 DAV: 4 -0.142846158709E+04 0.10701E-05 -0.65888E-05 1016 0.157E-02 180 F= -.14284616E+04 E0= -.14284766E+04 d E =-.141072E-02 curvature: -9.54 expect dE=-0.468E-01 dE for cont linesearch -0.681E-04 ZBRENT: interpolating opt : 0.6223 next Energy= -1428.461575 (dE=-0.140E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846148568E+04 0.10249E-03 -0.65151E-02 896 0.419E-01 0.514E-02 DAV: 2 -0.142846158951E+04 -0.10383E-03 -0.13328E-03 944 0.532E-02 0.346E-02 DAV: 3 -0.142846158089E+04 0.86213E-05 -0.28832E-05 904 0.104E-02 181 F= -.14284616E+04 E0= -.14284766E+04 d E =-.140451E-02 curvature: -4.27 expect dE=-0.260E-01 dE for cont linesearch -0.440E-05 trial: gam= 1.49085 g(F)= 0.610E-02 g(S)= 0.000E+00 ort =-0.403E-03 (trialstep = 0.116E+00) search vector abs. value= 0.355E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846140492E+04 0.18458E-03 -0.49612E-01 896 0.115E+00 0.149E-01 DAV: 2 -0.142846219845E+04 -0.79353E-03 -0.10051E-02 944 0.146E-01 0.977E-02 DAV: 3 -0.142846214355E+04 0.54905E-04 -0.22315E-04 1088 0.298E-02 0.566E-02 DAV: 4 -0.142846214757E+04 -0.40192E-05 -0.13123E-04 1032 0.223E-02 0.146E-02 DAV: 5 -0.142846214710E+04 0.46469E-06 -0.22243E-05 696 0.103E-02 182 F= -.14284621E+04 E0= -.14284772E+04 d E =-.566217E-03 trial-energy change: -0.000566 1 .order -0.000541 -0.000637 -0.000445 step: 0.3843(harm= 0.3843) dis= 0.00756 next Energy= -1428.462638 (dE=-0.106E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845870484E+04 0.34427E-02 -0.26823E+00 896 0.268E+00 0.341E-01 DAV: 2 -0.142846313589E+04 -0.44311E-02 -0.55361E-02 944 0.342E-01 0.225E-01 DAV: 3 -0.142846282517E+04 0.31073E-03 -0.11827E-03 1080 0.693E-02 0.132E-01 DAV: 4 -0.142846283408E+04 -0.89084E-05 -0.71360E-04 1032 0.519E-02 0.337E-02 DAV: 5 -0.142846283358E+04 0.49223E-06 -0.13118E-04 1032 0.238E-02 0.173E-02 DAV: 6 -0.142846283333E+04 0.25421E-06 -0.30162E-05 840 0.961E-03 183 F= -.14284628E+04 E0= -.14284778E+04 d E =-.125244E-02 curvature: -12.41 expect dE=-0.615E-01 dE for cont linesearch -0.193E-04 trial: gam= 0.40991 g(F)= 0.496E-02 g(S)= 0.000E+00 ort = 0.743E-03 (trialstep = 0.169E+00) search vector abs. value= 0.653E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846323380E+04 -0.40022E-03 -0.19587E-01 896 0.731E-01 0.943E-02 DAV: 2 -0.142846356562E+04 -0.33182E-03 -0.41493E-03 1000 0.948E-02 0.616E-02 DAV: 3 -0.142846354329E+04 0.22331E-04 -0.10399E-04 1088 0.197E-02 0.355E-02 DAV: 4 -0.142846354372E+04 -0.42794E-06 -0.48961E-05 984 0.139E-02 184 F= -.14284635E+04 E0= -.14284785E+04 d E =-.710393E-03 trial-energy change: -0.000710 1 .order -0.000667 -0.000892 -0.000443 step: 0.2587(harm= 0.3368) dis= 0.00210 next Energy= -1428.463667 (dE=-0.833E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846367941E+04 -0.13612E-03 -0.54614E-02 896 0.385E-01 0.509E-02 DAV: 2 -0.142846377231E+04 -0.92901E-04 -0.11624E-03 1008 0.503E-02 0.329E-02 DAV: 3 -0.142846376590E+04 0.64134E-05 -0.27117E-05 856 0.108E-02 185 F= -.14284638E+04 E0= -.14284787E+04 d E =-.932570E-03 curvature: -1.63 expect dE=-0.269E-02 dE for cont linesearch -0.924E-04 ZBRENT: increasing intervall opt : 0.4372 next Energy= -1428.463985 (dE=-0.115E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846357899E+04 0.19332E-03 -0.21553E-01 896 0.766E-01 0.100E-01 DAV: 2 -0.142846392439E+04 -0.34540E-03 -0.44460E-03 1008 0.984E-02 0.656E-02 DAV: 3 -0.142846389941E+04 0.24976E-04 -0.11954E-04 1088 0.210E-02 0.374E-02 DAV: 4 -0.142846390002E+04 -0.60231E-06 -0.55313E-05 992 0.147E-02 186 F= -.14284639E+04 E0= -.14284789E+04 d E =-.106669E-02 curvature: -3.87 expect dE=-0.150E-01 dE for cont linesearch -0.495E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3797 next Energy= -1428.463926 (dE=-0.109E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846387079E+04 0.28627E-04 -0.22262E-02 896 0.247E-01 0.301E-02 DAV: 2 -0.142846390581E+04 -0.35024E-04 -0.46480E-04 992 0.318E-02 0.207E-02 DAV: 3 -0.142846390216E+04 0.36533E-05 -0.10943E-05 600 0.663E-03 187 F= -.14284639E+04 E0= -.14284789E+04 d E =-.106883E-02 curvature: -2.05 expect dE=-0.568E-02 dE for cont linesearch -0.339E-05 trial: gam= 0.61375 g(F)= 0.277E-02 g(S)= 0.000E+00 ort = 0.328E-03 (trialstep = 0.212E+00) search vector abs. value= 0.277E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846417850E+04 -0.27269E-03 -0.12848E-01 896 0.595E-01 0.742E-02 DAV: 2 -0.142846439513E+04 -0.21663E-03 -0.27415E-03 1008 0.774E-02 0.496E-02 DAV: 3 -0.142846437775E+04 0.17379E-04 -0.69854E-05 1080 0.163E-02 0.289E-02 DAV: 4 -0.142846437624E+04 0.15105E-05 -0.32356E-05 856 0.114E-02 188 F= -.14284644E+04 E0= -.14284794E+04 d E =-.474083E-03 trial-energy change: -0.000474 1 .order -0.000452 -0.000628 -0.000277 step: 0.3785(harm= 0.3785) dis= 0.00191 next Energy= -1428.464464 (dE=-0.562E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846441157E+04 -0.33816E-04 -0.79972E-02 896 0.469E-01 0.610E-02 DAV: 2 -0.142846454526E+04 -0.13369E-03 -0.16846E-03 1008 0.607E-02 0.398E-02 DAV: 3 -0.142846453547E+04 0.97872E-05 -0.42451E-05 968 0.131E-02 189 F= -.14284645E+04 E0= -.14284795E+04 d E =-.633311E-03 curvature: -1.77 expect dE=-0.211E-02 dE for cont linesearch -0.829E-05 ZBRENT: extrapolating opt : 0.4419 next Energy= -1428.464547 (dE=-0.645E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846453116E+04 0.14099E-04 -0.11189E-02 896 0.176E-01 0.263E-02 DAV: 2 -0.142846454618E+04 -0.15027E-04 -0.21068E-04 1032 0.218E-02 0.166E-02 DAV: 3 -0.142846454528E+04 0.90072E-06 -0.70618E-06 536 0.531E-03 190 F= -.14284645E+04 E0= -.14284796E+04 d E =-.643126E-03 curvature: -2.44 expect dE=-0.403E-02 dE for cont linesearch -0.216E-06 trial: gam= 0.68136 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.495E-04 (trialstep = 0.258E+00) search vector abs. value= 0.145E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846469239E+04 -0.14621E-03 -0.97986E-02 896 0.519E-01 0.670E-02 DAV: 2 -0.142846485042E+04 -0.15802E-03 -0.20208E-03 1024 0.670E-02 0.442E-02 DAV: 3 -0.142846483854E+04 0.11883E-04 -0.52475E-05 1024 0.142E-02 0.257E-02 DAV: 4 -0.142846483813E+04 0.40851E-06 -0.25391E-05 744 0.103E-02 191 F= -.14284648E+04 E0= -.14284798E+04 d E =-.292845E-03 trial-energy change: -0.000293 1 .order -0.000279 -0.000416 -0.000143 step: 0.3919(harm= 0.3919) dis= 0.00140 next Energy= -1428.464862 (dE=-0.316E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846484941E+04 -0.10873E-04 -0.26803E-02 896 0.271E-01 0.360E-02 DAV: 2 -0.142846489435E+04 -0.44941E-04 -0.56440E-04 1032 0.355E-02 0.234E-02 DAV: 3 -0.142846489120E+04 0.31527E-05 -0.12672E-05 624 0.768E-03 192 F= -.14284649E+04 E0= -.14284799E+04 d E =-.345914E-03 curvature: -1.75 expect dE=-0.191E-02 dE for cont linesearch -0.397E-05 trial: gam= 0.46603 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.284E+00) search vector abs. value= 0.440E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846507280E+04 -0.17845E-03 -0.37067E-02 896 0.321E-01 0.437E-02 DAV: 2 -0.142846513369E+04 -0.60895E-04 -0.79574E-04 1064 0.430E-02 0.286E-02 DAV: 3 -0.142846512786E+04 0.58322E-05 -0.24809E-05 776 0.990E-03 193 F= -.14284651E+04 E0= -.14284801E+04 d E =-.236665E-03 trial-energy change: -0.000237 1 .order -0.000240 -0.000334 -0.000146 step: 0.5070(harm= 0.5070) dis= 0.00102 next Energy= -1428.465189 (dE=-0.297E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846514772E+04 -0.14024E-04 -0.22537E-02 896 0.250E-01 0.357E-02 DAV: 2 -0.142846518277E+04 -0.35054E-04 -0.46721E-04 1064 0.329E-02 0.231E-02 DAV: 3 -0.142846517937E+04 0.34009E-05 -0.14664E-05 648 0.775E-03 194 F= -.14284652E+04 E0= -.14284801E+04 d E =-.288174E-03 curvature: -0.95 expect dE=-0.877E-03 dE for cont linesearch -0.569E-07 trial: gam= 0.97735 g(F)= 0.923E-03 g(S)= 0.000E+00 ort =-0.162E-04 (trialstep = 0.284E+00) search vector abs. value= 0.509E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846528627E+04 -0.10350E-03 -0.43007E-02 896 0.344E-01 0.461E-02 DAV: 2 -0.142846535570E+04 -0.69433E-04 -0.89848E-04 1040 0.447E-02 0.302E-02 DAV: 3 -0.142846534915E+04 0.65549E-05 -0.22975E-05 768 0.999E-03 195 F= -.14284653E+04 E0= -.14284803E+04 d E =-.169776E-03 trial-energy change: -0.000170 1 .order -0.000172 -0.000258 -0.000086 step: 0.4277(harm= 0.4277) dis= 0.00097 next Energy= -1428.465373 (dE=-0.194E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846535270E+04 0.30066E-05 -0.10765E-02 896 0.172E-01 0.248E-02 DAV: 2 -0.142846536854E+04 -0.15846E-04 -0.21090E-04 1048 0.217E-02 0.158E-02 DAV: 3 -0.142846536721E+04 0.13308E-05 -0.56837E-06 552 0.499E-03 196 F= -.14284654E+04 E0= -.14284803E+04 d E =-.187840E-03 curvature: -1.20 expect dE=-0.889E-03 dE for cont linesearch -0.872E-07 trial: gam= 0.70439 g(F)= 0.741E-03 g(S)= 0.000E+00 ort =-0.192E-04 (trialstep = 0.313E+00) search vector abs. value= 0.324E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142846548064E+04 -0.11210E-03 -0.33205E-02 896 0.304E-01 0.390E-02 DAV: 2 -0.142846553442E+04 -0.53781E-04 -0.69001E-04 1048 0.393E-02 0.259E-02 DAV: 3 -0.142846552953E+04 0.48892E-05 -0.16104E-05 680 0.842E-03 197 F= -.14284655E+04 E0= -.14284805E+04 d E =-.162320E-03 trial-energy change: -0.000162 1 .order -0.000164 -0.000228 -0.000101 step: 0.5644(harm= 0.5644) dis= 0.00103 next Energy= -1428.465572 (dE=-0.205E-03) reached required accuracy - stopping structural energy minimisation