Using device 0 (rank 0) : Tesla K20m running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups using from now: INCAR ******************************************************************************* 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. ******************************************************************************* vasp.5.4.1 05Feb16 (build Dec 17 2016 15:48:02) complex POSCAR found : 1 types and 48 ions scaLAPACK will be used LDA part: xc-table for Ceperly-Alder, standard interpolation 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! ----------------------------------------------------------------------------- | | | 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 !!! | | | | VASP found 141 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected creating 32 CUDA streams... creating 32 CUFFT plans with grid size 32 x 32 x 32... FFT: planning ... WAVECAR not read WARNING: random wavefunctions but no delay for mixing, default for NELMDL prediction of wavefunctions initialized - no I/O ###################################################################### entering main loop N E dE d eps ncg rms rms(c) RMM: 1 0.630977427594E+03 0.63098E+03 -0.27092E+04 121 0.422E+02 RMM: 2 -0.296637671750E+01 -0.63394E+03 -0.64301E+03 121 0.121E+02 RMM: 3 -0.145317351850E+03 -0.14235E+03 -0.15579E+03 121 0.634E+01 RMM: 4 -0.203456677970E+03 -0.58139E+02 -0.52313E+02 121 0.393E+01 RMM: 5 -0.228364799867E+03 -0.24908E+02 -0.22743E+02 121 0.222E+01 RMM: 6 -0.241583958356E+03 -0.13219E+02 -0.11592E+02 121 0.156E+01 RMM: 7 -0.248633847164E+03 -0.70499E+01 -0.64265E+01 121 0.101E+01 RMM: 8 -0.252768426186E+03 -0.41346E+01 -0.37366E+01 121 0.763E+00 RMM: 9 -0.258301683828E+03 -0.55333E+01 -0.53624E+01 292 0.525E+00 RMM: 10 -0.259005107277E+03 -0.70342E+00 -0.61735E+00 306 0.121E+00 RMM: 11 -0.259106771543E+03 -0.10166E+00 -0.72489E-01 293 0.323E-01 RMM: 12 -0.259116321095E+03 -0.95496E-02 -0.82344E-02 274 0.860E-02 0.121E+01 RMM: 13 -0.255453540628E+03 0.36628E+01 -0.49698E+01 244 0.859E+00 0.493E+00 RMM: 14 -0.252993543107E+03 0.24600E+01 -0.96011E+00 243 0.365E+00 0.189E+00 RMM: 15 -0.252645564421E+03 0.34798E+00 -0.10926E+00 249 0.130E+00 0.704E-01 RMM: 16 -0.252604066851E+03 0.41498E-01 -0.20970E-01 258 0.501E-01 0.269E-01 RMM: 17 -0.252598725800E+03 0.53411E-02 -0.35751E-02 266 0.198E-01 0.927E-02 RMM: 18 -0.252598259650E+03 0.46615E-03 -0.53782E-03 270 0.717E-02 0.375E-02 RMM: 19 -0.252598175705E+03 0.83945E-04 -0.10277E-03 271 0.290E-02 0.130E-02 RMM: 20 -0.252598176973E+03 -0.12675E-05 -0.20966E-04 235 0.115E-02 0.474E-03 RMM: 21 -0.252598180253E+03 -0.32806E-05 -0.56061E-05 168 0.510E-03 1 T= 800. E= -.24773797E+03 F= -.25259818E+03 E0= -.25196124E+03 EK= 0.48602E+01 SP= 0.00E+00 SK= 0.00E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.252732238589E+03 -0.13406E+00 -0.73141E+00 242 0.470E+00 0.634E-01 RMM: 2 -0.252731178739E+03 0.10598E-02 -0.21966E-01 264 0.700E-01 0.224E-01 RMM: 3 -0.252729021040E+03 0.21577E-02 -0.29891E-02 261 0.215E-01 0.113E-01 RMM: 4 -0.252727973611E+03 0.10474E-02 -0.49941E-03 250 0.841E-02 0.346E-02 RMM: 5 -0.252727924679E+03 0.48931E-04 -0.89565E-04 276 0.311E-02 0.142E-02 RMM: 6 -0.252727913960E+03 0.10719E-04 -0.15095E-04 224 0.113E-02 0.659E-03 RMM: 7 -0.252727911062E+03 0.28983E-05 -0.22854E-05 166 0.537E-03 2 T= 821. E= -.24773956E+03 F= -.25272791E+03 E0= -.25209019E+03 EK= 0.49881E+01 SP= 0.21E-03 SK= 0.38E-05 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.252891030414E+03 -0.16312E+00 -0.33982E-01 242 0.101E+00 0.139E-01 RMM: 2 -0.252891574918E+03 -0.54450E-03 -0.17417E-02 276 0.160E-01 0.572E-02 RMM: 3 -0.252891386454E+03 0.18846E-03 -0.19058E-03 259 0.524E-02 0.237E-02 RMM: 4 -0.252891358069E+03 0.28385E-04 -0.36008E-04 260 0.208E-02 0.902E-03 RMM: 5 -0.252891352756E+03 0.53130E-05 -0.51667E-05 200 0.772E-03 3 T= 848. E= -.24774079E+03 F= -.25289135E+03 E0= -.25225227E+03 EK= 0.51493E+01 SP= 0.12E-02 SK= 0.52E-04 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.253068400282E+03 -0.17704E+00 -0.55577E-02 257 0.316E-01 0.390E-02 RMM: 2 -0.253068826631E+03 -0.42635E-03 -0.56114E-03 278 0.727E-02 0.147E-02 RMM: 3 -0.253068828162E+03 -0.15309E-05 -0.34277E-04 278 0.206E-02 0.551E-03 RMM: 4 -0.253068828284E+03 -0.12226E-06 -0.31899E-05 174 0.637E-03 4 T= 876. E= -.24774125E+03 F= -.25306883E+03 E0= -.25242752E+03 EK= 0.53235E+01 SP= 0.38E-02 SK= 0.27E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.253250180116E+03 -0.18135E+00 -0.75154E-02 261 0.344E-01 0.377E-02 RMM: 2 -0.253250752865E+03 -0.57275E-03 -0.70986E-03 280 0.836E-02 0.113E-02 RMM: 3 -0.253250769104E+03 -0.16239E-04 -0.41130E-04 282 0.208E-02 0.497E-03 RMM: 4 -0.253250769787E+03 -0.68340E-06 -0.29052E-05 170 0.585E-03 5 T= 905. E= -.24774104E+03 F= -.25325077E+03 E0= -.25260635E+03 EK= 0.55001E+01 SP= 0.88E-02 SK= 0.87E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.253436104721E+03 -0.18534E+00 -0.76921E-02 263 0.348E-01 0.384E-02 RMM: 2 -0.253436591650E+03 -0.48693E-03 -0.62995E-03 282 0.829E-02 0.135E-02 RMM: 3 -0.253436605257E+03 -0.13607E-04 -0.40391E-04 285 0.209E-02 0.524E-03 RMM: 4 -0.253436606200E+03 -0.94260E-06 -0.31463E-05 172 0.583E-03 6 T= 934. E= -.24774052E+03 F= -.25343661E+03 E0= -.25278860E+03 EK= 0.56768E+01 SP= 0.17E-01 SK= 0.22E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.253630446656E+03 -0.19384E+00 -0.85587E-02 265 0.361E-01 0.410E-02 RMM: 2 -0.253630923558E+03 -0.47690E-03 -0.65736E-03 278 0.849E-02 0.107E-02 RMM: 3 -0.253630948936E+03 -0.25378E-04 -0.44725E-04 283 0.219E-02 0.448E-03 RMM: 4 -0.253630950418E+03 -0.14826E-05 -0.31091E-05 177 0.583E-03 7 T= 964. E= -.24774017E+03 F= -.25363095E+03 E0= -.25297965E+03 EK= 0.58567E+01 SP= 0.30E-01 SK= 0.46E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.253836538874E+03 -0.20559E+00 -0.98617E-02 266 0.375E-01 0.429E-02 RMM: 2 -0.253837057030E+03 -0.51816E-03 -0.72918E-03 285 0.907E-02 0.125E-02 RMM: 3 -0.253837079984E+03 -0.22954E-04 -0.47054E-04 291 0.223E-02 0.542E-03 RMM: 4 -0.253837080947E+03 -0.96306E-06 -0.33113E-05 179 0.584E-03 8 T= 994. E= -.24774041E+03 F= -.25383708E+03 E0= -.25318345E+03 EK= 0.60410E+01 SP= 0.47E-01 SK= 0.86E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254049199026E+03 -0.21212E+00 -0.10736E-01 271 0.383E-01 0.420E-02 RMM: 2 -0.254049778655E+03 -0.57963E-03 -0.78666E-03 283 0.947E-02 0.115E-02 RMM: 3 -0.254049816112E+03 -0.37457E-04 -0.54779E-04 293 0.236E-02 0.589E-03 RMM: 4 -0.254049817190E+03 -0.10780E-05 -0.35672E-05 176 0.600E-03 9 T= 1024. E= -.24774156E+03 F= -.25404982E+03 E0= -.25339487E+03 EK= 0.62229E+01 SP= 0.71E-01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254251678878E+03 -0.20186E+00 -0.12583E-01 272 0.395E-01 0.420E-02 RMM: 2 -0.254252364206E+03 -0.68533E-03 -0.89123E-03 286 0.999E-02 0.148E-02 RMM: 3 -0.254252399010E+03 -0.34804E-04 -0.60534E-04 293 0.248E-02 0.643E-03 RMM: 4 -0.254252400524E+03 -0.15139E-05 -0.42792E-05 180 0.641E-03 10 T= 1051. E= -.24774300E+03 F= -.25425240E+03 E0= -.25359620E+03 EK= 0.63845E+01 SP= 0.10E+00 SK= 0.24E-01 Information: wavefunction orthogonal band 120 0.8848 Information: wavefunction orthogonal band 121 0.8944 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254423054348E+03 -0.17066E+00 -0.94206E-02 266 0.365E-01 0.435E-02 RMM: 2 -0.254423685729E+03 -0.63138E-03 -0.80390E-03 284 0.907E-02 0.201E-02 RMM: 3 -0.254423704667E+03 -0.18938E-04 -0.54530E-04 294 0.238E-02 0.927E-03 RMM: 4 -0.254423704403E+03 0.26371E-06 -0.41110E-05 183 0.649E-03 11 T= 1071. E= -.24774383E+03 F= -.25442370E+03 E0= -.25376518E+03 EK= 0.65044E+01 SP= 0.14E+00 SK= 0.37E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254549333927E+03 -0.12563E+00 -0.99758E-02 266 0.378E-01 0.479E-02 RMM: 2 -0.254550053392E+03 -0.71947E-03 -0.92833E-03 288 0.959E-02 0.185E-02 RMM: 3 -0.254550085949E+03 -0.32556E-04 -0.65237E-04 294 0.247E-02 0.944E-03 RMM: 4 -0.254550085922E+03 0.26611E-07 -0.49961E-05 181 0.636E-03 12 T= 1081. E= -.24774349E+03 F= -.25455009E+03 E0= -.25388778E+03 EK= 0.65687E+01 SP= 0.18E+00 SK= 0.53E-01 Information: wavefunction orthogonal band 118 0.8917 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254632363887E+03 -0.82278E-01 -0.68706E-02 263 0.342E-01 0.475E-02 RMM: 2 -0.254632893595E+03 -0.52971E-03 -0.70845E-03 280 0.800E-02 0.194E-02 RMM: 3 -0.254632907615E+03 -0.14020E-04 -0.46511E-04 288 0.213E-02 0.103E-02 RMM: 4 -0.254632907229E+03 0.38593E-06 -0.39075E-05 176 0.606E-03 13 T= 1083. E= -.24774247E+03 F= -.25463291E+03 E0= -.25396619E+03 EK= 0.65781E+01 SP= 0.24E+00 SK= 0.73E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254684467694E+03 -0.51560E-01 -0.89513E-02 265 0.363E-01 0.451E-02 RMM: 2 -0.254685093151E+03 -0.62546E-03 -0.80673E-03 283 0.891E-02 0.158E-02 RMM: 3 -0.254685111867E+03 -0.18716E-04 -0.48799E-04 289 0.225E-02 0.811E-03 RMM: 4 -0.254685112210E+03 -0.34285E-06 -0.38007E-05 172 0.598E-03 14 T= 1077. E= -.24774139E+03 F= -.25468511E+03 E0= -.25401483E+03 EK= 0.65455E+01 SP= 0.30E+00 SK= 0.95E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254721438020E+03 -0.36326E-01 -0.11278E-01 268 0.385E-01 0.442E-02 RMM: 2 -0.254722100216E+03 -0.66220E-03 -0.86380E-03 287 0.960E-02 0.167E-02 RMM: 3 -0.254722119179E+03 -0.18962E-04 -0.46740E-04 288 0.225E-02 0.992E-03 RMM: 4 -0.254722118285E+03 0.89338E-06 -0.36167E-05 172 0.618E-03 15 T= 1068. E= -.24774050E+03 F= -.25472212E+03 E0= -.25405057E+03 EK= 0.64867E+01 SP= 0.37E+00 SK= 0.12E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254755341510E+03 -0.33222E-01 -0.12337E-01 272 0.401E-01 0.454E-02 RMM: 2 -0.254755940740E+03 -0.59923E-03 -0.82632E-03 290 0.968E-02 0.153E-02 RMM: 3 -0.254755966563E+03 -0.25823E-04 -0.50003E-04 291 0.231E-02 0.731E-03 RMM: 4 -0.254755967116E+03 -0.55349E-06 -0.32978E-05 173 0.596E-03 16 T= 1056. E= -.24773988E+03 F= -.25475597E+03 E0= -.25408691E+03 EK= 0.64146E+01 SP= 0.45E+00 SK= 0.15E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254793003833E+03 -0.37037E-01 -0.13634E-01 274 0.417E-01 0.472E-02 RMM: 2 -0.254793684945E+03 -0.68111E-03 -0.92871E-03 289 0.102E-01 0.161E-02 RMM: 3 -0.254793714724E+03 -0.29778E-04 -0.59025E-04 289 0.250E-02 0.653E-03 RMM: 4 -0.254793716586E+03 -0.18623E-05 -0.39668E-05 174 0.648E-03 17 T= 1043. E= -.24773952E+03 F= -.25479372E+03 E0= -.25413168E+03 EK= 0.63372E+01 SP= 0.54E+00 SK= 0.17E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254836844436E+03 -0.43130E-01 -0.17696E-01 271 0.454E-01 0.473E-02 RMM: 2 -0.254837728443E+03 -0.88401E-03 -0.11574E-02 287 0.118E-01 0.176E-02 RMM: 3 -0.254837771358E+03 -0.42915E-04 -0.71678E-04 286 0.278E-02 0.808E-03 RMM: 4 -0.254837772418E+03 -0.10600E-05 -0.44323E-05 178 0.704E-03 18 T= 1030. E= -.24773947E+03 F= -.25483777E+03 E0= -.25418667E+03 EK= 0.62574E+01 SP= 0.64E+00 SK= 0.20E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254884680225E+03 -0.46909E-01 -0.20630E-01 273 0.476E-01 0.457E-02 RMM: 2 -0.254885588541E+03 -0.90832E-03 -0.12351E-02 290 0.123E-01 0.139E-02 RMM: 3 -0.254885635868E+03 -0.47327E-04 -0.69995E-04 288 0.275E-02 0.721E-03 RMM: 4 -0.254885637156E+03 -0.12874E-05 -0.44447E-05 177 0.692E-03 19 T= 1016. E= -.24773948E+03 F= -.25488564E+03 E0= -.25424762E+03 EK= 0.61740E+01 SP= 0.74E+00 SK= 0.23E+00 Information: wavefunction orthogonal band 121 0.8583 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254932731362E+03 -0.47095E-01 -0.13404E-01 268 0.412E-01 0.433E-02 RMM: 2 -0.254933486030E+03 -0.75467E-03 -0.98278E-03 282 0.105E-01 0.162E-02 RMM: 3 -0.254933526016E+03 -0.39987E-04 -0.65604E-04 288 0.261E-02 0.965E-03 RMM: 4 -0.254933525670E+03 0.34592E-06 -0.44005E-05 176 0.686E-03 20 T= 1002. E= -.24773909E+03 F= -.25493353E+03 E0= -.25430896E+03 EK= 0.60844E+01 SP= 0.85E+00 SK= 0.26E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.254984045706E+03 -0.50520E-01 -0.11752E-01 267 0.403E-01 0.458E-02 RMM: 2 -0.254984758938E+03 -0.71323E-03 -0.93003E-03 283 0.100E-01 0.166E-02 RMM: 3 -0.254984786303E+03 -0.27366E-04 -0.56065E-04 288 0.252E-02 0.840E-03 RMM: 4 -0.254984786936E+03 -0.63246E-06 -0.37129E-05 174 0.658E-03 21 T= 987. E= -.24773783E+03 F= -.25498479E+03 E0= -.25437291E+03 EK= 0.59934E+01 SP= 0.96E+00 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255054632188E+03 -0.69846E-01 -0.10625E-01 266 0.397E-01 0.485E-02 RMM: 2 -0.255055371420E+03 -0.73923E-03 -0.93523E-03 281 0.994E-02 0.164E-02 RMM: 3 -0.255055405087E+03 -0.33667E-04 -0.60143E-04 291 0.248E-02 0.907E-03 RMM: 4 -0.255055405023E+03 0.63553E-07 -0.34534E-05 173 0.626E-03 22 T= 974. E= -.24773589E+03 F= -.25505541E+03 E0= -.25445456E+03 EK= 0.59175E+01 SP= 0.11E+01 SK= 0.32E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255167732579E+03 -0.11233E+00 -0.12821E-01 266 0.417E-01 0.467E-02 RMM: 2 -0.255168535989E+03 -0.80341E-03 -0.10133E-02 283 0.107E-01 0.171E-02 RMM: 3 -0.255168570015E+03 -0.34026E-04 -0.64245E-04 288 0.264E-02 0.780E-03 RMM: 4 -0.255168571220E+03 -0.12050E-05 -0.42005E-05 175 0.700E-03 23 T= 968. E= -.24773457E+03 F= -.25516857E+03 E0= -.25457610E+03 EK= 0.58785E+01 SP= 0.12E+01 SK= 0.35E+00 Information: wavefunction orthogonal band 118 0.8657 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255336924624E+03 -0.16835E+00 -0.11790E-01 270 0.399E-01 0.414E-02 RMM: 2 -0.255337533625E+03 -0.60900E-03 -0.81191E-03 283 0.992E-02 0.154E-02 RMM: 3 -0.255337562360E+03 -0.28734E-04 -0.52527E-04 286 0.245E-02 0.773E-03 RMM: 4 -0.255337562990E+03 -0.63065E-06 -0.32512E-05 174 0.659E-03 24 T= 969. E= -.24773511E+03 F= -.25533756E+03 E0= -.25475040E+03 EK= 0.58875E+01 SP= 0.13E+01 SK= 0.37E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255547752789E+03 -0.21019E+00 -0.14618E-01 276 0.416E-01 0.384E-02 RMM: 2 -0.255548299241E+03 -0.54645E-03 -0.80408E-03 289 0.103E-01 0.135E-02 RMM: 3 -0.255548329345E+03 -0.30104E-04 -0.49756E-04 284 0.241E-02 0.653E-03 RMM: 4 -0.255548330281E+03 -0.93537E-06 -0.35036E-05 178 0.655E-03 25 T= 976. E= -.24773772E+03 F= -.25554833E+03 E0= -.25496423E+03 EK= 0.59291E+01 SP= 0.15E+01 SK= 0.40E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255756177231E+03 -0.20785E+00 -0.16436E-01 277 0.425E-01 0.383E-02 RMM: 2 -0.255756714750E+03 -0.53752E-03 -0.80481E-03 286 0.105E-01 0.142E-02 RMM: 3 -0.255756743837E+03 -0.29086E-04 -0.51123E-04 284 0.249E-02 0.704E-03 RMM: 4 -0.255756744358E+03 -0.52134E-06 -0.35460E-05 175 0.677E-03 26 T= 981. E= -.24774120E+03 F= -.25575674E+03 E0= -.25517509E+03 EK= 0.59594E+01 SP= 0.16E+01 SK= 0.44E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255906398233E+03 -0.14965E+00 -0.16504E-01 275 0.431E-01 0.418E-02 RMM: 2 -0.255907036003E+03 -0.63777E-03 -0.89886E-03 285 0.106E-01 0.138E-02 RMM: 3 -0.255907072425E+03 -0.36421E-04 -0.57629E-04 287 0.260E-02 0.614E-03 RMM: 4 -0.255907073364E+03 -0.93936E-06 -0.36397E-05 175 0.691E-03 27 T= 975. E= -.24774359E+03 F= -.25590707E+03 E0= -.25532851E+03 EK= 0.59257E+01 SP= 0.18E+01 SK= 0.47E+00 Information: wavefunction orthogonal band 121 0.8506 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255960480851E+03 -0.53408E-01 -0.12519E-01 271 0.407E-01 0.447E-02 RMM: 2 -0.255961133843E+03 -0.65299E-03 -0.87530E-03 284 0.100E-01 0.196E-02 RMM: 3 -0.255961152493E+03 -0.18650E-04 -0.55163E-04 287 0.253E-02 0.898E-03 RMM: 4 -0.255961152230E+03 0.26367E-06 -0.39245E-05 176 0.676E-03 28 T= 954. E= -.24774343E+03 F= -.25596115E+03 E0= -.25538667E+03 EK= 0.57941E+01 SP= 0.19E+01 SK= 0.50E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255918871776E+03 0.42281E-01 -0.13385E-01 271 0.414E-01 0.474E-02 RMM: 2 -0.255919496023E+03 -0.62425E-03 -0.88744E-03 283 0.103E-01 0.183E-02 RMM: 3 -0.255919523880E+03 -0.27857E-04 -0.60174E-04 291 0.259E-02 0.952E-03 RMM: 4 -0.255919523622E+03 0.25838E-06 -0.43104E-05 177 0.687E-03 29 T= 917. E= -.24774057E+03 F= -.25591952E+03 E0= -.25534956E+03 EK= 0.55697E+01 SP= 0.21E+01 SK= 0.53E+00 Information: wavefunction orthogonal band 119 0.8947 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255820656301E+03 0.98868E-01 -0.10419E-01 269 0.383E-01 0.444E-02 RMM: 2 -0.255821209700E+03 -0.55340E-03 -0.75893E-03 280 0.921E-02 0.167E-02 RMM: 3 -0.255821235993E+03 -0.26293E-04 -0.49589E-04 291 0.232E-02 0.943E-03 RMM: 4 -0.255821235290E+03 0.70333E-06 -0.30621E-05 168 0.601E-03 30 T= 871. E= -.24773620E+03 F= -.25582124E+03 E0= -.25525549E+03 EK= 0.52944E+01 SP= 0.22E+01 SK= 0.55E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255724952424E+03 0.96284E-01 -0.11732E-01 269 0.400E-01 0.451E-02 RMM: 2 -0.255725561512E+03 -0.60909E-03 -0.83750E-03 283 0.997E-02 0.197E-02 RMM: 3 -0.255725578152E+03 -0.16640E-04 -0.54858E-04 286 0.251E-02 0.105E-02 RMM: 4 -0.255725576659E+03 0.14926E-05 -0.40928E-05 174 0.698E-03 31 T= 828. E= -.24773206E+03 F= -.25572558E+03 E0= -.25516289E+03 EK= 0.50285E+01 SP= 0.24E+01 SK= 0.56E+00 Information: wavefunction orthogonal band 121 0.8876 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255687300291E+03 0.38278E-01 -0.10389E-01 265 0.383E-01 0.465E-02 RMM: 2 -0.255687821992E+03 -0.52170E-03 -0.74855E-03 280 0.913E-02 0.183E-02 RMM: 3 -0.255687838836E+03 -0.16844E-04 -0.46732E-04 287 0.234E-02 0.952E-03 RMM: 4 -0.255687838050E+03 0.78579E-06 -0.28984E-05 166 0.632E-03 32 T= 794. E= -.24772947E+03 F= -.25568784E+03 E0= -.25512667E+03 EK= 0.48260E+01 SP= 0.26E+01 SK= 0.57E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255739245992E+03 -0.51407E-01 -0.11371E-01 267 0.387E-01 0.477E-02 RMM: 2 -0.255739726028E+03 -0.48004E-03 -0.75360E-03 283 0.928E-02 0.139E-02 RMM: 3 -0.255739747468E+03 -0.21440E-04 -0.44194E-04 291 0.230E-02 0.792E-03 RMM: 4 -0.255739747405E+03 0.62180E-07 -0.28983E-05 167 0.595E-03 33 T= 776. E= -.24772914E+03 F= -.25573975E+03 E0= -.25517861E+03 EK= 0.47164E+01 SP= 0.27E+01 SK= 0.56E+00 Information: wavefunction orthogonal band 120 0.8840 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.255877480870E+03 -0.13773E+00 -0.66668E-02 264 0.329E-01 0.428E-02 RMM: 2 -0.255877920601E+03 -0.43973E-03 -0.59557E-03 279 0.788E-02 0.167E-02 RMM: 3 -0.255877933743E+03 -0.13142E-04 -0.37563E-04 287 0.204E-02 0.822E-03 RMM: 4 -0.255877933202E+03 0.54055E-06 -0.27128E-05 168 0.565E-03 34 T= 773. E= -.24773106E+03 F= -.25587793E+03 E0= -.25531583E+03 EK= 0.46934E+01 SP= 0.29E+01 SK= 0.56E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256064560903E+03 -0.18663E+00 -0.69352E-02 266 0.320E-01 0.387E-02 RMM: 2 -0.256065030655E+03 -0.46975E-03 -0.61085E-03 281 0.799E-02 0.165E-02 RMM: 3 -0.256065043407E+03 -0.12752E-04 -0.37868E-04 281 0.202E-02 0.849E-03 RMM: 4 -0.256065043037E+03 0.36978E-06 -0.26578E-05 164 0.568E-03 35 T= 777. E= -.24773404E+03 F= -.25606504E+03 E0= -.25550168E+03 EK= 0.47185E+01 SP= 0.31E+01 SK= 0.56E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256246724882E+03 -0.18168E+00 -0.73707E-02 270 0.318E-01 0.372E-02 RMM: 2 -0.256247122630E+03 -0.39775E-03 -0.55055E-03 281 0.777E-02 0.153E-02 RMM: 3 -0.256247143590E+03 -0.20960E-04 -0.38647E-04 276 0.191E-02 0.824E-03 RMM: 4 -0.256247143148E+03 0.44191E-06 -0.26349E-05 162 0.542E-03 36 T= 780. E= -.24773636E+03 F= -.25624714E+03 E0= -.25568293E+03 EK= 0.47388E+01 SP= 0.32E+01 SK= 0.55E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256378288849E+03 -0.13115E+00 -0.91317E-02 270 0.343E-01 0.370E-02 RMM: 2 -0.256378744816E+03 -0.45597E-03 -0.63450E-03 286 0.841E-02 0.143E-02 RMM: 3 -0.256378765744E+03 -0.20928E-04 -0.40378E-04 285 0.204E-02 0.718E-03 RMM: 4 -0.256378765657E+03 0.87162E-07 -0.27191E-05 168 0.553E-03 37 T= 775. E= -.24773681E+03 F= -.25637877E+03 E0= -.25581469E+03 EK= 0.47109E+01 SP= 0.34E+01 SK= 0.55E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256440809321E+03 -0.62044E-01 -0.10206E-01 273 0.352E-01 0.369E-02 RMM: 2 -0.256441260580E+03 -0.45126E-03 -0.64281E-03 287 0.856E-02 0.143E-02 RMM: 3 -0.256441281669E+03 -0.21090E-04 -0.40795E-04 281 0.207E-02 0.703E-03 RMM: 4 -0.256441281697E+03 -0.27258E-07 -0.26472E-05 167 0.579E-03 38 T= 760. E= -.24773523E+03 F= -.25644128E+03 E0= -.25587862E+03 EK= 0.46185E+01 SP= 0.35E+01 SK= 0.54E+00 Information: wavefunction orthogonal band 119 0.8977 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256445969403E+03 -0.46877E-02 -0.89860E-02 276 0.335E-01 0.354E-02 RMM: 2 -0.256446351495E+03 -0.38209E-03 -0.55097E-03 287 0.807E-02 0.147E-02 RMM: 3 -0.256446366437E+03 -0.14941E-04 -0.35025E-04 279 0.197E-02 0.620E-03 RMM: 4 -0.256446367102E+03 -0.66571E-06 -0.27140E-05 167 0.551E-03 39 T= 737. E= -.24773247E+03 F= -.25644637E+03 E0= -.25588639E+03 EK= 0.44750E+01 SP= 0.37E+01 SK= 0.53E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256425500146E+03 0.20866E-01 -0.96331E-02 282 0.334E-01 0.344E-02 RMM: 2 -0.256425821689E+03 -0.32154E-03 -0.50977E-03 292 0.811E-02 0.138E-02 RMM: 3 -0.256425839008E+03 -0.17319E-04 -0.33874E-04 278 0.191E-02 0.697E-03 RMM: 4 -0.256425839360E+03 -0.35197E-06 -0.26526E-05 168 0.542E-03 40 T= 710. E= -.24772951E+03 F= -.25642584E+03 E0= -.25586949E+03 EK= 0.43131E+01 SP= 0.39E+01 SK= 0.52E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256415592363E+03 0.10247E-01 -0.79532E-02 276 0.310E-01 0.328E-02 RMM: 2 -0.256415911043E+03 -0.31868E-03 -0.46455E-03 289 0.764E-02 0.129E-02 RMM: 3 -0.256415927334E+03 -0.16291E-04 -0.31872E-04 282 0.190E-02 0.601E-03 RMM: 4 -0.256415927414E+03 -0.79782E-07 -0.23136E-05 168 0.531E-03 41 T= 686. E= -.24772720E+03 F= -.25641593E+03 E0= -.25586370E+03 EK= 0.41686E+01 SP= 0.40E+01 SK= 0.50E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256443177130E+03 -0.27250E-01 -0.82460E-02 276 0.313E-01 0.317E-02 RMM: 2 -0.256443513729E+03 -0.33660E-03 -0.48630E-03 294 0.795E-02 0.128E-02 RMM: 3 -0.256443527859E+03 -0.14129E-04 -0.30022E-04 277 0.183E-02 0.619E-03 RMM: 4 -0.256443528052E+03 -0.19344E-06 -0.22246E-05 164 0.526E-03 42 T= 669. E= -.24772608E+03 F= -.25644353E+03 E0= -.25589549E+03 EK= 0.40673E+01 SP= 0.42E+01 SK= 0.48E+00 Information: wavefunction orthogonal band 121 0.8612 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256518348765E+03 -0.74821E-01 -0.93610E-02 279 0.321E-01 0.310E-02 RMM: 2 -0.256518669914E+03 -0.32115E-03 -0.48651E-03 292 0.820E-02 0.143E-02 RMM: 3 -0.256518682786E+03 -0.12872E-04 -0.30488E-04 275 0.189E-02 0.725E-03 RMM: 4 -0.256518682332E+03 0.45387E-06 -0.20773E-05 163 0.527E-03 43 T= 661. E= -.24772618E+03 F= -.25651868E+03 E0= -.25597466E+03 EK= 0.40179E+01 SP= 0.43E+01 SK= 0.45E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256634074087E+03 -0.11539E+00 -0.11044E-01 280 0.341E-01 0.299E-02 RMM: 2 -0.256634435208E+03 -0.36112E-03 -0.51522E-03 291 0.864E-02 0.156E-02 RMM: 3 -0.256634452589E+03 -0.17381E-04 -0.34585E-04 279 0.199E-02 0.703E-03 RMM: 4 -0.256634453043E+03 -0.45430E-06 -0.24393E-05 165 0.539E-03 44 T= 660. E= -.24772709E+03 F= -.25663445E+03 E0= -.25609447E+03 EK= 0.40124E+01 SP= 0.45E+01 SK= 0.43E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256772269806E+03 -0.13782E+00 -0.10655E-01 281 0.333E-01 0.304E-02 RMM: 2 -0.256772636237E+03 -0.36643E-03 -0.52059E-03 294 0.838E-02 0.130E-02 RMM: 3 -0.256772658788E+03 -0.22551E-04 -0.36816E-04 277 0.203E-02 0.606E-03 RMM: 4 -0.256772659785E+03 -0.99618E-06 -0.29562E-05 171 0.566E-03 45 T= 664. E= -.24772818E+03 F= -.25677266E+03 E0= -.25623734E+03 EK= 0.40322E+01 SP= 0.46E+01 SK= 0.40E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.256912603355E+03 -0.13994E+00 -0.10345E-01 281 0.333E-01 0.320E-02 RMM: 2 -0.256912974466E+03 -0.37111E-03 -0.54004E-03 296 0.847E-02 0.128E-02 RMM: 3 -0.256912996107E+03 -0.21641E-04 -0.35627E-04 280 0.199E-02 0.712E-03 RMM: 4 -0.256912996344E+03 -0.23727E-06 -0.27251E-05 168 0.542E-03 46 T= 668. E= -.24772883E+03 F= -.25691300E+03 E0= -.25638355E+03 EK= 0.40571E+01 SP= 0.47E+01 SK= 0.38E+00 Information: wavefunction orthogonal band 121 0.7959 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257042317092E+03 -0.12932E+00 -0.80010E-02 273 0.306E-01 0.322E-02 RMM: 2 -0.257042719909E+03 -0.40282E-03 -0.54322E-03 287 0.813E-02 0.154E-02 RMM: 3 -0.257042738585E+03 -0.18676E-04 -0.39035E-04 284 0.206E-02 0.794E-03 RMM: 4 -0.257042738473E+03 0.11141E-06 -0.29443E-05 171 0.554E-03 47 T= 671. E= -.24772854E+03 F= -.25704274E+03 E0= -.25652052E+03 EK= 0.40750E+01 SP= 0.49E+01 SK= 0.36E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257162209492E+03 -0.11947E+00 -0.93146E-02 277 0.320E-01 0.348E-02 RMM: 2 -0.257162565996E+03 -0.35650E-03 -0.55870E-03 294 0.839E-02 0.156E-02 RMM: 3 -0.257162588688E+03 -0.22691E-04 -0.42158E-04 288 0.214E-02 0.816E-03 RMM: 4 -0.257162588316E+03 0.37215E-06 -0.32718E-05 174 0.594E-03 48 T= 673. E= -.24772735E+03 F= -.25716259E+03 E0= -.25664850E+03 EK= 0.40867E+01 SP= 0.50E+01 SK= 0.34E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257285645379E+03 -0.12306E+00 -0.98258E-02 280 0.326E-01 0.345E-02 RMM: 2 -0.257286003204E+03 -0.35782E-03 -0.56379E-03 295 0.842E-02 0.162E-02 RMM: 3 -0.257286023119E+03 -0.19916E-04 -0.39364E-04 284 0.211E-02 0.827E-03 RMM: 4 -0.257286022822E+03 0.29731E-06 -0.26961E-05 169 0.592E-03 49 T= 676. E= -.24772596E+03 F= -.25728602E+03 E0= -.25678012E+03 EK= 0.41050E+01 SP= 0.51E+01 SK= 0.32E+00 Information: wavefunction orthogonal band 119 0.8767 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257430470842E+03 -0.14445E+00 -0.79311E-02 280 0.303E-01 0.305E-02 RMM: 2 -0.257430820916E+03 -0.35007E-03 -0.48767E-03 293 0.770E-02 0.129E-02 RMM: 3 -0.257430840075E+03 -0.19160E-04 -0.33562E-04 277 0.192E-02 0.658E-03 RMM: 4 -0.257430840465E+03 -0.38945E-06 -0.24376E-05 171 0.541E-03 50 T= 683. E= -.24772511E+03 F= -.25743084E+03 E0= -.25693221E+03 EK= 0.41465E+01 SP= 0.53E+01 SK= 0.30E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257606982609E+03 -0.17614E+00 -0.81525E-02 281 0.299E-01 0.280E-02 RMM: 2 -0.257607294767E+03 -0.31216E-03 -0.45411E-03 293 0.750E-02 0.166E-02 RMM: 3 -0.257607307254E+03 -0.12488E-04 -0.32350E-04 277 0.185E-02 0.843E-03 RMM: 4 -0.257607306863E+03 0.39165E-06 -0.28056E-05 166 0.551E-03 51 T= 695. E= -.24772534E+03 F= -.25760731E+03 E0= -.25711427E+03 EK= 0.42201E+01 SP= 0.54E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.257809466621E+03 -0.20216E+00 -0.77154E-02 277 0.294E-01 0.280E-02 RMM: 2 -0.257809758801E+03 -0.29218E-03 -0.43463E-03 291 0.722E-02 0.109E-02 RMM: 3 -0.257809776915E+03 -0.18114E-04 -0.28200E-04 266 0.173E-02 0.616E-03 RMM: 4 -0.257809777013E+03 -0.98538E-07 -0.21454E-05 166 0.533E-03 52 T= 711. E= -.24772660E+03 F= -.25780978E+03 E0= -.25732016E+03 EK= 0.43192E+01 SP= 0.55E+01 SK= 0.27E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258016892960E+03 -0.20712E+00 -0.97204E-02 281 0.320E-01 0.305E-02 RMM: 2 -0.258017232464E+03 -0.33950E-03 -0.51602E-03 293 0.802E-02 0.115E-02 RMM: 3 -0.258017254705E+03 -0.22242E-04 -0.36048E-04 279 0.196E-02 0.622E-03 RMM: 4 -0.258017255064E+03 -0.35914E-06 -0.25169E-05 168 0.549E-03 53 T= 728. E= -.24772834E+03 F= -.25801726E+03 E0= -.25752887E+03 EK= 0.44225E+01 SP= 0.56E+01 SK= 0.26E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258201071270E+03 -0.18382E+00 -0.13541E-01 281 0.366E-01 0.324E-02 RMM: 2 -0.258201513132E+03 -0.44186E-03 -0.66579E-03 293 0.927E-02 0.126E-02 RMM: 3 -0.258201545130E+03 -0.31998E-04 -0.45114E-04 273 0.221E-02 0.733E-03 RMM: 4 -0.258201545522E+03 -0.39248E-06 -0.30304E-05 169 0.622E-03 54 T= 741. E= -.24772987E+03 F= -.25820155E+03 E0= -.25771233E+03 EK= 0.45025E+01 SP= 0.57E+01 SK= 0.25E+00 Information: wavefunction orthogonal band 120 0.8930 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258337075778E+03 -0.13553E+00 -0.11907E-01 274 0.350E-01 0.322E-02 RMM: 2 -0.258337501968E+03 -0.42619E-03 -0.62940E-03 289 0.893E-02 0.126E-02 RMM: 3 -0.258337533235E+03 -0.31266E-04 -0.44405E-04 276 0.214E-02 0.746E-03 RMM: 4 -0.258337533433E+03 -0.19798E-06 -0.30086E-05 170 0.600E-03 55 T= 746. E= -.24773079E+03 F= -.25833753E+03 E0= -.25784584E+03 EK= 0.45350E+01 SP= 0.58E+01 SK= 0.25E+00 Information: wavefunction orthogonal band 119 0.8965 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258410374240E+03 -0.72841E-01 -0.10566E-01 277 0.327E-01 0.300E-02 RMM: 2 -0.258410728658E+03 -0.35442E-03 -0.53977E-03 288 0.818E-02 0.129E-02 RMM: 3 -0.258410751931E+03 -0.23273E-04 -0.38779E-04 274 0.205E-02 0.645E-03 RMM: 4 -0.258410752602E+03 -0.67087E-06 -0.28458E-05 168 0.587E-03 56 T= 742. E= -.24773085E+03 F= -.25841075E+03 E0= -.25791552E+03 EK= 0.45069E+01 SP= 0.59E+01 SK= 0.24E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258420788556E+03 -0.10037E-01 -0.11010E-01 277 0.332E-01 0.287E-02 RMM: 2 -0.258421154840E+03 -0.36628E-03 -0.54180E-03 291 0.835E-02 0.140E-02 RMM: 3 -0.258421178017E+03 -0.23178E-04 -0.38428E-04 269 0.202E-02 0.747E-03 RMM: 4 -0.258421178312E+03 -0.29507E-06 -0.29428E-05 170 0.594E-03 57 T= 728. E= -.24772988E+03 F= -.25842118E+03 E0= -.25792227E+03 EK= 0.44199E+01 SP= 0.60E+01 SK= 0.23E+00 Information: wavefunction orthogonal band 121 0.8770 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258383457350E+03 0.37721E-01 -0.76589E-02 271 0.305E-01 0.302E-02 RMM: 2 -0.258383844166E+03 -0.38682E-03 -0.49311E-03 290 0.771E-02 0.151E-02 RMM: 3 -0.258383856731E+03 -0.12565E-04 -0.29371E-04 267 0.184E-02 0.105E-02 RMM: 4 -0.258383855037E+03 0.16937E-05 -0.27758E-05 171 0.590E-03 58 T= 706. E= -.24772814E+03 F= -.25838386E+03 E0= -.25788211E+03 EK= 0.42902E+01 SP= 0.61E+01 SK= 0.22E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258325563417E+03 0.58293E-01 -0.99973E-02 273 0.343E-01 0.357E-02 RMM: 2 -0.258326006951E+03 -0.44353E-03 -0.60340E-03 284 0.878E-02 0.156E-02 RMM: 3 -0.258326028968E+03 -0.22017E-04 -0.43813E-04 280 0.226E-02 0.769E-03 RMM: 4 -0.258326029016E+03 -0.47522E-07 -0.28598E-05 169 0.628E-03 59 T= 682. E= -.24772615E+03 F= -.25832603E+03 E0= -.25782287E+03 EK= 0.41457E+01 SP= 0.62E+01 SK= 0.21E+00 Information: wavefunction orthogonal band 119 0.8994 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258278281757E+03 0.47747E-01 -0.10010E-01 272 0.342E-01 0.384E-02 RMM: 2 -0.258278717162E+03 -0.43541E-03 -0.62503E-03 285 0.872E-02 0.186E-02 RMM: 3 -0.258278740878E+03 -0.23716E-04 -0.47845E-04 281 0.228E-02 0.947E-03 RMM: 4 -0.258278739793E+03 0.10851E-05 -0.30156E-05 165 0.625E-03 60 T= 661. E= -.24772477E+03 F= -.25827874E+03 E0= -.25777557E+03 EK= 0.40169E+01 SP= 0.63E+01 SK= 0.19E+00 Information: wavefunction orthogonal band 117 0.8648 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258262443983E+03 0.16297E-01 -0.74809E-02 272 0.311E-01 0.349E-02 RMM: 2 -0.258262765600E+03 -0.32162E-03 -0.47962E-03 290 0.771E-02 0.121E-02 RMM: 3 -0.258262784082E+03 -0.18482E-04 -0.32139E-04 270 0.186E-02 0.710E-03 RMM: 4 -0.258262784048E+03 0.33799E-07 -0.23740E-05 166 0.546E-03 61 T= 646. E= -.24772480E+03 F= -.25826278E+03 E0= -.25776046E+03 EK= 0.39236E+01 SP= 0.64E+01 SK= 0.18E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258278152763E+03 -0.15369E-01 -0.69833E-02 264 0.301E-01 0.310E-02 RMM: 2 -0.258278593737E+03 -0.44097E-03 -0.54428E-03 287 0.802E-02 0.193E-02 RMM: 3 -0.258278598577E+03 -0.48397E-05 -0.33536E-04 276 0.199E-02 0.872E-03 RMM: 4 -0.258278597324E+03 0.12525E-05 -0.26490E-05 164 0.629E-03 62 T= 636. E= -.24772579E+03 F= -.25827860E+03 E0= -.25777737E+03 EK= 0.38661E+01 SP= 0.65E+01 SK= 0.16E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258311455409E+03 -0.32857E-01 -0.74082E-02 263 0.313E-01 0.340E-02 RMM: 2 -0.258311893113E+03 -0.43770E-03 -0.54842E-03 282 0.824E-02 0.135E-02 RMM: 3 -0.258311912821E+03 -0.19709E-04 -0.35306E-04 277 0.203E-02 0.745E-03 RMM: 4 -0.258311912552E+03 0.26916E-06 -0.19665E-05 164 0.561E-03 63 T= 631. E= -.24772655E+03 F= -.25831191E+03 E0= -.25781160E+03 EK= 0.38309E+01 SP= 0.66E+01 SK= 0.14E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258351299153E+03 -0.39386E-01 -0.79348E-02 264 0.325E-01 0.377E-02 RMM: 2 -0.258351754101E+03 -0.45495E-03 -0.59102E-03 280 0.842E-02 0.113E-02 RMM: 3 -0.258351782348E+03 -0.28247E-04 -0.40163E-04 277 0.212E-02 0.701E-03 RMM: 4 -0.258351781892E+03 0.45621E-06 -0.18690E-05 163 0.553E-03 64 T= 627. E= -.24772603E+03 F= -.25835178E+03 E0= -.25785217E+03 EK= 0.38080E+01 SP= 0.67E+01 SK= 0.13E+00 Information: wavefunction orthogonal band 118 0.8946 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258405140969E+03 -0.53359E-01 -0.85226E-02 268 0.340E-01 0.396E-02 RMM: 2 -0.258405562541E+03 -0.42157E-03 -0.57641E-03 282 0.869E-02 0.166E-02 RMM: 3 -0.258405583371E+03 -0.20831E-04 -0.40553E-04 281 0.222E-02 0.926E-03 RMM: 4 -0.258405582638E+03 0.73337E-06 -0.25066E-05 166 0.590E-03 65 T= 626. E= -.24772435E+03 F= -.25840558E+03 E0= -.25790653E+03 EK= 0.38044E+01 SP= 0.68E+01 SK= 0.11E+00 Information: wavefunction orthogonal band 121 0.8961 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258497005016E+03 -0.91422E-01 -0.10110E-01 271 0.352E-01 0.397E-02 RMM: 2 -0.258497412091E+03 -0.40708E-03 -0.58466E-03 283 0.890E-02 0.182E-02 RMM: 3 -0.258497428954E+03 -0.16863E-04 -0.42076E-04 280 0.230E-02 0.909E-03 RMM: 4 -0.258497427670E+03 0.12841E-05 -0.28603E-05 168 0.652E-03 66 T= 633. E= -.24772229E+03 F= -.25849743E+03 E0= -.25799847E+03 EK= 0.38430E+01 SP= 0.68E+01 SK= 0.95E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258652834038E+03 -0.15541E+00 -0.94199E-02 270 0.342E-01 0.383E-02 RMM: 2 -0.258653250955E+03 -0.41692E-03 -0.58952E-03 284 0.879E-02 0.140E-02 RMM: 3 -0.258653275663E+03 -0.24708E-04 -0.41871E-04 282 0.222E-02 0.728E-03 RMM: 4 -0.258653275624E+03 0.39227E-07 -0.23298E-05 167 0.575E-03 67 T= 650. E= -.24772148E+03 F= -.25865328E+03 E0= -.25815352E+03 EK= 0.39473E+01 SP= 0.69E+01 SK= 0.82E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.258879964305E+03 -0.22669E+00 -0.82592E-02 267 0.328E-01 0.351E-02 RMM: 2 -0.258880403546E+03 -0.43924E-03 -0.58113E-03 283 0.853E-02 0.119E-02 RMM: 3 -0.258880428488E+03 -0.24941E-04 -0.37644E-04 275 0.210E-02 0.724E-03 RMM: 4 -0.258880428021E+03 0.46682E-06 -0.20129E-05 163 0.559E-03 68 T= 679. E= -.24772271E+03 F= -.25888043E+03 E0= -.25837849E+03 EK= 0.41226E+01 SP= 0.70E+01 SK= 0.72E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259156713017E+03 -0.27628E+00 -0.10710E-01 272 0.355E-01 0.332E-02 RMM: 2 -0.259157185285E+03 -0.47227E-03 -0.62317E-03 284 0.925E-02 0.118E-02 RMM: 3 -0.259157217388E+03 -0.32104E-04 -0.44696E-04 278 0.234E-02 0.659E-03 RMM: 4 -0.259157217870E+03 -0.48149E-06 -0.25420E-05 169 0.607E-03 69 T= 715. E= -.24772552E+03 F= -.25915722E+03 E0= -.25865159E+03 EK= 0.43465E+01 SP= 0.70E+01 SK= 0.65E-01 Information: wavefunction orthogonal band 121 0.8947 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259438076782E+03 -0.28086E+00 -0.11410E-01 273 0.353E-01 0.328E-02 RMM: 2 -0.259438440297E+03 -0.36352E-03 -0.55298E-03 288 0.876E-02 0.143E-02 RMM: 3 -0.259438462404E+03 -0.22107E-04 -0.37735E-04 273 0.211E-02 0.787E-03 RMM: 4 -0.259438461935E+03 0.46883E-06 -0.23722E-05 166 0.593E-03 70 T= 753. E= -.24772854E+03 F= -.25943846E+03 E0= -.25892815E+03 EK= 0.45740E+01 SP= 0.71E+01 SK= 0.61E-01 Information: wavefunction orthogonal band 120 0.8740 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259673943068E+03 -0.23548E+00 -0.81882E-02 268 0.325E-01 0.330E-02 RMM: 2 -0.259674347781E+03 -0.40471E-03 -0.53733E-03 282 0.806E-02 0.138E-02 RMM: 3 -0.259674365015E+03 -0.17233E-04 -0.33918E-04 277 0.201E-02 0.757E-03 RMM: 4 -0.259674364620E+03 0.39409E-06 -0.21649E-05 163 0.542E-03 71 T= 783. E= -.24773061E+03 F= -.25967436E+03 E0= -.25915915E+03 EK= 0.47559E+01 SP= 0.71E+01 SK= 0.59E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259829825640E+03 -0.15546E+00 -0.79791E-02 263 0.322E-01 0.338E-02 RMM: 2 -0.259830281633E+03 -0.45599E-03 -0.59122E-03 286 0.812E-02 0.138E-02 RMM: 3 -0.259830299325E+03 -0.17692E-04 -0.37441E-04 276 0.202E-02 0.759E-03 RMM: 4 -0.259830298698E+03 0.62676E-06 -0.23714E-05 165 0.563E-03 72 T= 800. E= -.24773097E+03 F= -.25983030E+03 E0= -.25931090E+03 EK= 0.48584E+01 SP= 0.72E+01 SK= 0.59E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259897226635E+03 -0.66927E-01 -0.77463E-02 265 0.320E-01 0.356E-02 RMM: 2 -0.259897667516E+03 -0.44088E-03 -0.59501E-03 286 0.803E-02 0.122E-02 RMM: 3 -0.259897689690E+03 -0.22174E-04 -0.38317E-04 272 0.198E-02 0.668E-03 RMM: 4 -0.259897689888E+03 -0.19760E-06 -0.23858E-05 169 0.552E-03 73 T= 802. E= -.24772977E+03 F= -.25989769E+03 E0= -.25937571E+03 EK= 0.48732E+01 SP= 0.72E+01 SK= 0.60E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259891162590E+03 0.65271E-02 -0.10244E-01 268 0.350E-01 0.369E-02 RMM: 2 -0.259891667702E+03 -0.50511E-03 -0.69003E-03 288 0.896E-02 0.151E-02 RMM: 3 -0.259891687999E+03 -0.20297E-04 -0.41942E-04 277 0.214E-02 0.830E-03 RMM: 4 -0.259891687746E+03 0.25315E-06 -0.28612E-05 168 0.579E-03 74 T= 793. E= -.24772796E+03 F= -.25989169E+03 E0= -.25936957E+03 EK= 0.48154E+01 SP= 0.73E+01 SK= 0.60E-01 Information: wavefunction orthogonal band 118 0.8672 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259837071851E+03 0.54616E-01 -0.10326E-01 269 0.347E-01 0.360E-02 RMM: 2 -0.259837536433E+03 -0.46458E-03 -0.64849E-03 285 0.879E-02 0.149E-02 RMM: 3 -0.259837562894E+03 -0.26461E-04 -0.45839E-04 280 0.220E-02 0.752E-03 RMM: 4 -0.259837562390E+03 0.50345E-06 -0.26017E-05 165 0.589E-03 75 T= 775. E= -.24772667E+03 F= -.25983756E+03 E0= -.25931854E+03 EK= 0.47099E+01 SP= 0.73E+01 SK= 0.59E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259754223235E+03 0.83340E-01 -0.11165E-01 273 0.341E-01 0.346E-02 RMM: 2 -0.259754630962E+03 -0.40773E-03 -0.62382E-03 287 0.855E-02 0.160E-02 RMM: 3 -0.259754656157E+03 -0.25195E-04 -0.45437E-04 278 0.211E-02 0.881E-03 RMM: 4 -0.259754655342E+03 0.81541E-06 -0.30765E-05 166 0.592E-03 76 T= 753. E= -.24772635E+03 F= -.25975466E+03 E0= -.25924216E+03 EK= 0.45767E+01 SP= 0.74E+01 SK= 0.57E-01 Information: wavefunction orthogonal band 119 0.8883 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259649084838E+03 0.10557E+00 -0.88324E-02 271 0.326E-01 0.326E-02 RMM: 2 -0.259649517503E+03 -0.43267E-03 -0.57079E-03 292 0.840E-02 0.167E-02 RMM: 3 -0.259649529065E+03 -0.11562E-04 -0.32946E-04 271 0.191E-02 0.935E-03 RMM: 4 -0.259649527023E+03 0.20423E-05 -0.26812E-05 163 0.594E-03 77 T= 728. E= -.24772646E+03 F= -.25964953E+03 E0= -.25914648E+03 EK= 0.44235E+01 SP= 0.74E+01 SK= 0.54E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259523877386E+03 0.12565E+00 -0.91155E-02 270 0.335E-01 0.371E-02 RMM: 2 -0.259524307097E+03 -0.42971E-03 -0.57461E-03 290 0.861E-02 0.187E-02 RMM: 3 -0.259524320965E+03 -0.13869E-04 -0.39902E-04 277 0.209E-02 0.100E-02 RMM: 4 -0.259524319010E+03 0.19552E-05 -0.27457E-05 168 0.609E-03 78 T= 700. E= -.24772570E+03 F= -.25952432E+03 E0= -.25903228E+03 EK= 0.42546E+01 SP= 0.75E+01 SK= 0.49E-01 Information: wavefunction orthogonal band 121 0.8743 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259393066816E+03 0.13125E+00 -0.93681E-02 265 0.352E-01 0.433E-02 RMM: 2 -0.259393542543E+03 -0.47573E-03 -0.65833E-03 284 0.878E-02 0.176E-02 RMM: 3 -0.259393562182E+03 -0.19638E-04 -0.44998E-04 279 0.221E-02 0.781E-03 RMM: 4 -0.259393562069E+03 0.11287E-06 -0.27698E-05 171 0.591E-03 79 T= 673. E= -.24772347E+03 F= -.25939356E+03 E0= -.25891236E+03 EK= 0.40859E+01 SP= 0.75E+01 SK= 0.42E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259290510043E+03 0.10305E+00 -0.10060E-01 266 0.371E-01 0.471E-02 RMM: 2 -0.259291039262E+03 -0.52922E-03 -0.74834E-03 284 0.929E-02 0.152E-02 RMM: 3 -0.259291065964E+03 -0.26702E-04 -0.49304E-04 285 0.236E-02 0.730E-03 RMM: 4 -0.259291066235E+03 -0.27078E-06 -0.30315E-05 171 0.603E-03 80 T= 650. E= -.24772088E+03 F= -.25929107E+03 E0= -.25881903E+03 EK= 0.39504E+01 SP= 0.76E+01 SK= 0.35E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259254129349E+03 0.36937E-01 -0.95784E-02 269 0.361E-01 0.424E-02 RMM: 2 -0.259254607504E+03 -0.47815E-03 -0.66416E-03 283 0.898E-02 0.129E-02 RMM: 3 -0.259254639246E+03 -0.31742E-04 -0.46729E-04 283 0.227E-02 0.650E-03 RMM: 4 -0.259254639213E+03 0.33067E-07 -0.26009E-05 170 0.607E-03 81 T= 639. E= -.24771963E+03 F= -.25925464E+03 E0= -.25878922E+03 EK= 0.38840E+01 SP= 0.76E+01 SK= 0.28E-01 Information: wavefunction orthogonal band 121 0.8773 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259300984577E+03 -0.46345E-01 -0.77952E-02 266 0.329E-01 0.370E-02 RMM: 2 -0.259301436524E+03 -0.45195E-03 -0.57685E-03 288 0.834E-02 0.168E-02 RMM: 3 -0.259301447947E+03 -0.11422E-04 -0.34188E-04 276 0.199E-02 0.896E-03 RMM: 4 -0.259301445912E+03 0.20353E-05 -0.26230E-05 167 0.622E-03 82 T= 642. E= -.24772061E+03 F= -.25930145E+03 E0= -.25884014E+03 EK= 0.39026E+01 SP= 0.77E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259415412041E+03 -0.11396E+00 -0.88848E-02 270 0.333E-01 0.367E-02 RMM: 2 -0.259415795840E+03 -0.38380E-03 -0.53927E-03 289 0.836E-02 0.120E-02 RMM: 3 -0.259415817601E+03 -0.21761E-04 -0.36279E-04 274 0.199E-02 0.566E-03 RMM: 4 -0.259415818412E+03 -0.81062E-06 -0.24799E-05 165 0.548E-03 83 T= 657. E= -.24772308E+03 F= -.25941582E+03 E0= -.25895679E+03 EK= 0.39906E+01 SP= 0.77E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259558083983E+03 -0.14227E+00 -0.10132E-01 275 0.349E-01 0.393E-02 RMM: 2 -0.259558486436E+03 -0.40245E-03 -0.59507E-03 294 0.881E-02 0.129E-02 RMM: 3 -0.259558510043E+03 -0.23607E-04 -0.39185E-04 277 0.210E-02 0.653E-03 RMM: 4 -0.259558510121E+03 -0.78501E-07 -0.23975E-05 169 0.582E-03 84 T= 676. E= -.24772570E+03 F= -.25955851E+03 E0= -.25910087E+03 EK= 0.41095E+01 SP= 0.77E+01 SK= 0.11E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259686358089E+03 -0.12785E+00 -0.12655E-01 276 0.380E-01 0.422E-02 RMM: 2 -0.259686888092E+03 -0.53000E-03 -0.76728E-03 294 0.980E-02 0.148E-02 RMM: 3 -0.259686918177E+03 -0.30085E-04 -0.52087E-04 285 0.237E-02 0.739E-03 RMM: 4 -0.259686918539E+03 -0.36143E-06 -0.32224E-05 172 0.627E-03 85 T= 694. E= -.24772737E+03 F= -.25968692E+03 E0= -.25923060E+03 EK= 0.42175E+01 SP= 0.77E+01 SK= 0.84E-02 Information: wavefunction orthogonal band 120 0.8817 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259771438552E+03 -0.84520E-01 -0.13267E-01 273 0.383E-01 0.424E-02 RMM: 2 -0.259772020186E+03 -0.58163E-03 -0.82341E-03 289 0.984E-02 0.155E-02 RMM: 3 -0.259772057183E+03 -0.36997E-04 -0.61087E-04 291 0.252E-02 0.727E-03 RMM: 4 -0.259772058064E+03 -0.88161E-06 -0.37795E-05 177 0.658E-03 86 T= 705. E= -.24772777E+03 F= -.25977206E+03 E0= -.25931725E+03 EK= 0.42858E+01 SP= 0.78E+01 SK= 0.62E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259803841628E+03 -0.31784E-01 -0.15124E-01 276 0.399E-01 0.389E-02 RMM: 2 -0.259804394011E+03 -0.55238E-03 -0.77921E-03 291 0.101E-01 0.148E-02 RMM: 3 -0.259804426070E+03 -0.32059E-04 -0.51580E-04 286 0.241E-02 0.866E-03 RMM: 4 -0.259804426240E+03 -0.17047E-06 -0.35623E-05 175 0.655E-03 87 T= 709. E= -.24772729E+03 F= -.25980443E+03 E0= -.25935096E+03 EK= 0.43045E+01 SP= 0.78E+01 SK= 0.45E-02 Information: wavefunction orthogonal band 117 0.8341 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259789218162E+03 0.15208E-01 -0.13423E-01 279 0.378E-01 0.330E-02 RMM: 2 -0.259789711703E+03 -0.49354E-03 -0.70102E-03 290 0.970E-02 0.133E-02 RMM: 3 -0.259789741503E+03 -0.29800E-04 -0.45182E-04 280 0.228E-02 0.777E-03 RMM: 4 -0.259789741423E+03 0.79730E-07 -0.28683E-05 168 0.611E-03 88 T= 704. E= -.24772633E+03 F= -.25978974E+03 E0= -.25933659E+03 EK= 0.42790E+01 SP= 0.78E+01 SK= 0.30E-02 Information: wavefunction orthogonal band 119 0.8912 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259741548733E+03 0.48193E-01 -0.99784E-02 272 0.336E-01 0.317E-02 RMM: 2 -0.259742025791E+03 -0.47706E-03 -0.62919E-03 287 0.876E-02 0.158E-02 RMM: 3 -0.259742047526E+03 -0.21735E-04 -0.41226E-04 280 0.213E-02 0.961E-03 RMM: 4 -0.259742046491E+03 0.10350E-05 -0.28788E-05 169 0.581E-03 89 T= 695. E= -.24772515E+03 F= -.25974205E+03 E0= -.25928758E+03 EK= 0.42232E+01 SP= 0.78E+01 SK= 0.17E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259678523617E+03 0.63524E-01 -0.97856E-02 270 0.338E-01 0.323E-02 RMM: 2 -0.259678999471E+03 -0.47585E-03 -0.61878E-03 287 0.862E-02 0.165E-02 RMM: 3 -0.259679019510E+03 -0.20039E-04 -0.41646E-04 278 0.215E-02 0.754E-03 RMM: 4 -0.259679019592E+03 -0.81613E-07 -0.26362E-05 163 0.580E-03 90 T= 684. E= -.24772399E+03 F= -.25967902E+03 E0= -.25922152E+03 EK= 0.41548E+01 SP= 0.78E+01 SK= 0.73E-03 Information: wavefunction orthogonal band 120 0.8263 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259618264643E+03 0.60755E-01 -0.91363E-02 266 0.335E-01 0.347E-02 RMM: 2 -0.259618754587E+03 -0.48994E-03 -0.64991E-03 283 0.857E-02 0.155E-02 RMM: 3 -0.259618773994E+03 -0.19407E-04 -0.41754E-04 285 0.214E-02 0.738E-03 RMM: 4 -0.259618774081E+03 -0.86445E-07 -0.28055E-05 164 0.579E-03 91 T= 674. E= -.24772307E+03 F= -.25961877E+03 E0= -.25915707E+03 EK= 0.40919E+01 SP= 0.78E+01 SK= 0.12E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259576554908E+03 0.42219E-01 -0.90846E-02 274 0.333E-01 0.340E-02 RMM: 2 -0.259576990785E+03 -0.43588E-03 -0.59116E-03 286 0.840E-02 0.166E-02 RMM: 3 -0.259577009208E+03 -0.18424E-04 -0.42573E-04 277 0.211E-02 0.855E-03 RMM: 4 -0.259577008519E+03 0.68881E-06 -0.33440E-05 168 0.608E-03 92 T= 667. E= -.24772244E+03 F= -.25957701E+03 E0= -.25911078E+03 EK= 0.40504E+01 SP= 0.78E+01 SK= 0.39E-04 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259563866112E+03 0.13143E-01 -0.89725E-02 269 0.330E-01 0.331E-02 RMM: 2 -0.259564364256E+03 -0.49814E-03 -0.63888E-03 285 0.859E-02 0.148E-02 RMM: 3 -0.259564388055E+03 -0.23799E-04 -0.42597E-04 273 0.211E-02 0.724E-03 RMM: 4 -0.259564388825E+03 -0.76963E-06 -0.30417E-05 165 0.567E-03 93 T= 665. E= -.24772220E+03 F= -.25956439E+03 E0= -.25909411E+03 EK= 0.40408E+01 SP= 0.78E+01 SK= 0.59E-03 Information: wavefunction orthogonal band 121 0.8911 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259585883632E+03 -0.21496E-01 -0.97388E-02 270 0.333E-01 0.343E-02 RMM: 2 -0.259586331117E+03 -0.44748E-03 -0.60440E-03 288 0.849E-02 0.150E-02 RMM: 3 -0.259586352800E+03 -0.21683E-04 -0.41504E-04 276 0.210E-02 0.770E-03 RMM: 4 -0.259586353496E+03 -0.69593E-06 -0.34511E-05 168 0.594E-03 94 T= 670. E= -.24772226E+03 F= -.25958635E+03 E0= -.25911301E+03 EK= 0.40687E+01 SP= 0.78E+01 SK= 0.18E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259644203012E+03 -0.57850E-01 -0.11927E-01 272 0.357E-01 0.342E-02 RMM: 2 -0.259644682895E+03 -0.47988E-03 -0.66273E-03 289 0.919E-02 0.143E-02 RMM: 3 -0.259644714824E+03 -0.31929E-04 -0.47221E-04 275 0.225E-02 0.956E-03 RMM: 4 -0.259644714451E+03 0.37250E-06 -0.33196E-05 169 0.623E-03 95 T= 681. E= -.24772252E+03 F= -.25964471E+03 E0= -.25916957E+03 EK= 0.41362E+01 SP= 0.78E+01 SK= 0.34E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259736740256E+03 -0.92025E-01 -0.13215E-01 274 0.362E-01 0.349E-02 RMM: 2 -0.259737231771E+03 -0.49152E-03 -0.72173E-03 289 0.931E-02 0.142E-02 RMM: 3 -0.259737267899E+03 -0.36128E-04 -0.51963E-04 280 0.232E-02 0.893E-03 RMM: 4 -0.259737268338E+03 -0.43845E-06 -0.33953E-05 170 0.624E-03 96 T= 698. E= -.24772308E+03 F= -.25973727E+03 E0= -.25926164E+03 EK= 0.42406E+01 SP= 0.78E+01 SK= 0.54E-02 Information: wavefunction orthogonal band 117 0.8919 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259855004395E+03 -0.11774E+00 -0.12330E-01 273 0.353E-01 0.341E-02 RMM: 2 -0.259855521686E+03 -0.51729E-03 -0.69891E-03 290 0.909E-02 0.179E-02 RMM: 3 -0.259855546386E+03 -0.24700E-04 -0.48233E-04 278 0.225E-02 0.106E-02 RMM: 4 -0.259855545216E+03 0.11701E-05 -0.33217E-05 170 0.623E-03 97 T= 720. E= -.24772418E+03 F= -.25985555E+03 E0= -.25938049E+03 EK= 0.43732E+01 SP= 0.78E+01 SK= 0.72E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259983160413E+03 -0.12761E+00 -0.17252E-01 275 0.406E-01 0.337E-02 RMM: 2 -0.259983779062E+03 -0.61865E-03 -0.87600E-03 292 0.107E-01 0.205E-02 RMM: 3 -0.259983810879E+03 -0.31817E-04 -0.61348E-04 284 0.260E-02 0.107E-02 RMM: 4 -0.259983809842E+03 0.10368E-05 -0.41783E-05 170 0.714E-03 98 T= 744. E= -.24772544E+03 F= -.25998381E+03 E0= -.25950994E+03 EK= 0.45182E+01 SP= 0.77E+01 SK= 0.88E-02 Information: wavefunction orthogonal band 119 0.8842 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260102205183E+03 -0.11839E+00 -0.15825E-01 273 0.393E-01 0.328E-02 RMM: 2 -0.260102721202E+03 -0.51602E-03 -0.78576E-03 288 0.102E-01 0.181E-02 RMM: 3 -0.260102753405E+03 -0.32203E-04 -0.54338E-04 284 0.249E-02 0.106E-02 RMM: 4 -0.260102752126E+03 0.12794E-05 -0.36907E-05 170 0.677E-03 99 T= 766. E= -.24772640E+03 F= -.26010275E+03 E0= -.25963031E+03 EK= 0.46563E+01 SP= 0.77E+01 SK= 0.99E-02 Information: wavefunction orthogonal band 120 0.8624 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260196622398E+03 -0.93869E-01 -0.94860E-02 274 0.334E-01 0.322E-02 RMM: 2 -0.260196995172E+03 -0.37277E-03 -0.53081E-03 289 0.821E-02 0.148E-02 RMM: 3 -0.260197012118E+03 -0.16946E-04 -0.33121E-04 274 0.198E-02 0.966E-03 RMM: 4 -0.260197010999E+03 0.11187E-05 -0.23267E-05 166 0.574E-03 100 T= 785. E= -.24772675E+03 F= -.26019701E+03 E0= -.25972608E+03 EK= 0.47717E+01 SP= 0.77E+01 SK= 0.10E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260261634271E+03 -0.64622E-01 -0.10397E-01 273 0.345E-01 0.342E-02 RMM: 2 -0.260262020824E+03 -0.38655E-03 -0.56661E-03 289 0.857E-02 0.160E-02 RMM: 3 -0.260262036926E+03 -0.16102E-04 -0.36365E-04 277 0.207E-02 0.864E-03 RMM: 4 -0.260262035785E+03 0.11408E-05 -0.27244E-05 166 0.608E-03 101 T= 800. E= -.24772619E+03 F= -.26026204E+03 E0= -.25979275E+03 EK= 0.48595E+01 SP= 0.77E+01 SK= 0.10E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260305062254E+03 -0.43025E-01 -0.10996E-01 275 0.347E-01 0.355E-02 RMM: 2 -0.260305464341E+03 -0.40209E-03 -0.58422E-03 289 0.859E-02 0.184E-02 RMM: 3 -0.260305479508E+03 -0.15168E-04 -0.37601E-04 273 0.207E-02 0.104E-02 RMM: 4 -0.260305477847E+03 0.16612E-05 -0.32944E-05 166 0.648E-03 102 T= 811. E= -.24772499E+03 F= -.26030548E+03 E0= -.25983815E+03 EK= 0.49267E+01 SP= 0.76E+01 SK= 0.10E-01 Information: wavefunction orthogonal band 121 0.8680 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260341714769E+03 -0.36235E-01 -0.71645E-02 270 0.308E-01 0.331E-02 RMM: 2 -0.260342078008E+03 -0.36324E-03 -0.48000E-03 286 0.763E-02 0.188E-02 RMM: 3 -0.260342081007E+03 -0.29988E-05 -0.29766E-04 274 0.195E-02 0.833E-03 RMM: 4 -0.260342080523E+03 0.48414E-06 -0.22928E-05 163 0.563E-03 103 T= 821. E= -.24772410E+03 F= -.26034208E+03 E0= -.25987688E+03 EK= 0.49865E+01 SP= 0.76E+01 SK= 0.96E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260383980584E+03 -0.41900E-01 -0.79204E-02 273 0.316E-01 0.336E-02 RMM: 2 -0.260384309825E+03 -0.32924E-03 -0.46376E-03 288 0.784E-02 0.144E-02 RMM: 3 -0.260384323513E+03 -0.13689E-04 -0.31252E-04 270 0.194E-02 0.718E-03 RMM: 4 -0.260384323628E+03 -0.11442E-06 -0.26898E-05 166 0.598E-03 104 T= 831. E= -.24772402E+03 F= -.26038432E+03 E0= -.25992114E+03 EK= 0.50506E+01 SP= 0.76E+01 SK= 0.88E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260433316710E+03 -0.48993E-01 -0.68535E-02 268 0.304E-01 0.319E-02 RMM: 2 -0.260433698981E+03 -0.38227E-03 -0.47907E-03 285 0.764E-02 0.156E-02 RMM: 3 -0.260433708573E+03 -0.95919E-05 -0.28152E-04 268 0.190E-02 0.826E-03 RMM: 4 -0.260433708177E+03 0.39583E-06 -0.23884E-05 161 0.569E-03 105 T= 843. E= -.24772485E+03 F= -.26043371E+03 E0= -.25997220E+03 EK= 0.51201E+01 SP= 0.76E+01 SK= 0.78E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260477643570E+03 -0.43935E-01 -0.77025E-02 271 0.317E-01 0.323E-02 RMM: 2 -0.260478021421E+03 -0.37785E-03 -0.49414E-03 288 0.809E-02 0.153E-02 RMM: 3 -0.260478036159E+03 -0.14738E-04 -0.32768E-04 280 0.203E-02 0.731E-03 RMM: 4 -0.260478035808E+03 0.35109E-06 -0.21308E-05 164 0.563E-03 106 T= 853. E= -.24772627E+03 F= -.26047804E+03 E0= -.26001798E+03 EK= 0.51828E+01 SP= 0.76E+01 SK= 0.66E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260496310286E+03 -0.18274E-01 -0.90007E-02 275 0.332E-01 0.344E-02 RMM: 2 -0.260496678185E+03 -0.36790E-03 -0.52085E-03 290 0.842E-02 0.132E-02 RMM: 3 -0.260496699688E+03 -0.21503E-04 -0.35405E-04 281 0.205E-02 0.643E-03 RMM: 4 -0.260496699621E+03 0.66492E-07 -0.23412E-05 165 0.578E-03 107 T= 859. E= -.24772750E+03 F= -.26049670E+03 E0= -.26003837E+03 EK= 0.52184E+01 SP= 0.75E+01 SK= 0.53E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260470615479E+03 0.26084E-01 -0.90172E-02 267 0.331E-01 0.352E-02 RMM: 2 -0.260471045100E+03 -0.42962E-03 -0.57542E-03 283 0.854E-02 0.114E-02 RMM: 3 -0.260471075192E+03 -0.30092E-04 -0.41167E-04 280 0.215E-02 0.585E-03 RMM: 4 -0.260471075445E+03 -0.25379E-06 -0.22977E-05 167 0.578E-03 108 T= 857. E= -.24772813E+03 F= -.26047108E+03 E0= -.26001520E+03 EK= 0.52083E+01 SP= 0.75E+01 SK= 0.41E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260392527276E+03 0.78548E-01 -0.10693E-01 275 0.353E-01 0.362E-02 RMM: 2 -0.260392915421E+03 -0.38814E-03 -0.55391E-03 288 0.894E-02 0.129E-02 RMM: 3 -0.260392940687E+03 -0.25266E-04 -0.38913E-04 281 0.218E-02 0.567E-03 RMM: 4 -0.260392941162E+03 -0.47578E-06 -0.21635E-05 166 0.573E-03 109 T= 847. E= -.24772808E+03 F= -.26039294E+03 E0= -.25994028E+03 EK= 0.51444E+01 SP= 0.75E+01 SK= 0.32E-02 Information: wavefunction orthogonal band 120 0.8982 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260266293462E+03 0.12665E+00 -0.12308E-01 274 0.370E-01 0.343E-02 RMM: 2 -0.260266713268E+03 -0.41981E-03 -0.58992E-03 291 0.940E-02 0.140E-02 RMM: 3 -0.260266734279E+03 -0.21011E-04 -0.36820E-04 281 0.219E-02 0.701E-03 RMM: 4 -0.260266734350E+03 -0.71133E-07 -0.21575E-05 167 0.574E-03 110 T= 828. E= -.24772739E+03 F= -.26026673E+03 E0= -.25981755E+03 EK= 0.50311E+01 SP= 0.75E+01 SK= 0.25E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260106964813E+03 0.15977E+00 -0.14476E-01 276 0.390E-01 0.345E-02 RMM: 2 -0.260107396398E+03 -0.43159E-03 -0.64448E-03 292 0.985E-02 0.114E-02 RMM: 3 -0.260107429113E+03 -0.32715E-04 -0.43506E-04 284 0.234E-02 0.607E-03 RMM: 4 -0.260107429667E+03 -0.55376E-06 -0.25555E-05 169 0.608E-03 111 T= 804. E= -.24772619E+03 F= -.26010743E+03 E0= -.25966130E+03 EK= 0.48840E+01 SP= 0.75E+01 SK= 0.22E-02 Information: wavefunction orthogonal band 121 0.8678 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259936639979E+03 0.17079E+00 -0.11984E-01 275 0.371E-01 0.347E-02 RMM: 2 -0.259937088326E+03 -0.44835E-03 -0.61035E-03 293 0.938E-02 0.120E-02 RMM: 3 -0.259937115009E+03 -0.26683E-04 -0.38000E-04 282 0.218E-02 0.754E-03 RMM: 4 -0.259937115014E+03 -0.41318E-08 -0.24488E-05 169 0.584E-03 112 T= 778. E= -.24772463E+03 F= -.25993712E+03 E0= -.25949307E+03 EK= 0.47256E+01 SP= 0.75E+01 SK= 0.23E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259782872280E+03 0.15424E+00 -0.11933E-01 272 0.372E-01 0.363E-02 RMM: 2 -0.259783372523E+03 -0.50024E-03 -0.67731E-03 287 0.962E-02 0.122E-02 RMM: 3 -0.259783402810E+03 -0.30287E-04 -0.45705E-04 287 0.237E-02 0.588E-03 RMM: 4 -0.259783403684E+03 -0.87389E-06 -0.28951E-05 172 0.612E-03 113 T= 755. E= -.24772291E+03 F= -.25978340E+03 E0= -.25934043E+03 EK= 0.45841E+01 SP= 0.75E+01 SK= 0.27E-02 Information: wavefunction orthogonal band 117 0.8982 Information: wavefunction orthogonal band 120 0.8928 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259675494796E+03 0.10791E+00 -0.96016E-02 270 0.348E-01 0.366E-02 RMM: 2 -0.259676005567E+03 -0.51077E-03 -0.65821E-03 283 0.896E-02 0.119E-02 RMM: 3 -0.259676037513E+03 -0.31946E-04 -0.44872E-04 282 0.222E-02 0.598E-03 RMM: 4 -0.259676037826E+03 -0.31290E-06 -0.22770E-05 165 0.571E-03 114 T= 739. E= -.24772149E+03 F= -.25967604E+03 E0= -.25923350E+03 EK= 0.44896E+01 SP= 0.75E+01 SK= 0.35E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259637761210E+03 0.38276E-01 -0.13753E-01 273 0.386E-01 0.368E-02 RMM: 2 -0.259638305613E+03 -0.54440E-03 -0.76730E-03 290 0.999E-02 0.161E-02 RMM: 3 -0.259638335878E+03 -0.30265E-04 -0.51014E-04 283 0.237E-02 0.828E-03 RMM: 4 -0.259638335485E+03 0.39363E-06 -0.31446E-05 165 0.633E-03 115 T= 735. E= -.24772116E+03 F= -.25963834E+03 E0= -.25919615E+03 EK= 0.44650E+01 SP= 0.74E+01 SK= 0.45E-02 Information: wavefunction orthogonal band 118 0.8882 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259674789464E+03 -0.36454E-01 -0.13955E-01 277 0.383E-01 0.350E-02 RMM: 2 -0.259675330409E+03 -0.54095E-03 -0.75483E-03 292 0.983E-02 0.123E-02 RMM: 3 -0.259675363614E+03 -0.33205E-04 -0.48209E-04 284 0.228E-02 0.665E-03 RMM: 4 -0.259675364553E+03 -0.93828E-06 -0.34285E-05 166 0.604E-03 116 T= 743. E= -.24772234E+03 F= -.25967536E+03 E0= -.25923392E+03 EK= 0.45153E+01 SP= 0.74E+01 SK= 0.57E-02 Information: wavefunction orthogonal band 119 0.8974 Information: wavefunction orthogonal band 121 0.8825 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259768011125E+03 -0.92648E-01 -0.11017E-01 272 0.364E-01 0.331E-02 RMM: 2 -0.259768569972E+03 -0.55885E-03 -0.68562E-03 288 0.950E-02 0.159E-02 RMM: 3 -0.259768597294E+03 -0.27321E-04 -0.47388E-04 281 0.230E-02 0.927E-03 RMM: 4 -0.259768596323E+03 0.97070E-06 -0.30953E-05 168 0.630E-03 117 T= 761. E= -.24772481E+03 F= -.25976860E+03 E0= -.25932841E+03 EK= 0.46222E+01 SP= 0.74E+01 SK= 0.66E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259881749901E+03 -0.11315E+00 -0.11055E-01 271 0.367E-01 0.348E-02 RMM: 2 -0.259882246872E+03 -0.49697E-03 -0.65521E-03 290 0.930E-02 0.144E-02 RMM: 3 -0.259882269546E+03 -0.22674E-04 -0.41565E-04 278 0.219E-02 0.715E-03 RMM: 4 -0.259882270675E+03 -0.11288E-05 -0.31986E-05 166 0.586E-03 118 T= 782. E= -.24772743E+03 F= -.25988227E+03 E0= -.25944378E+03 EK= 0.47509E+01 SP= 0.74E+01 SK= 0.72E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259977377713E+03 -0.95108E-01 -0.11925E-01 271 0.375E-01 0.369E-02 RMM: 2 -0.259977894265E+03 -0.51655E-03 -0.70406E-03 290 0.950E-02 0.152E-02 RMM: 3 -0.259977927321E+03 -0.33056E-04 -0.51242E-04 284 0.230E-02 0.822E-03 RMM: 4 -0.259977928099E+03 -0.77802E-06 -0.39812E-05 172 0.625E-03 119 T= 801. E= -.24772918E+03 F= -.25997793E+03 E0= -.25954153E+03 EK= 0.48633E+01 SP= 0.74E+01 SK= 0.72E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260027214961E+03 -0.49288E-01 -0.15479E-01 274 0.400E-01 0.390E-02 RMM: 2 -0.260027894619E+03 -0.67966E-03 -0.93040E-03 291 0.104E-01 0.144E-02 RMM: 3 -0.260027941462E+03 -0.46843E-04 -0.65298E-04 284 0.246E-02 0.809E-03 RMM: 4 -0.260027943501E+03 -0.20388E-05 -0.52102E-05 171 0.644E-03 120 T= 812. E= -.24772981E+03 F= -.26002794E+03 E0= -.25959400E+03 EK= 0.49314E+01 SP= 0.74E+01 SK= 0.70E-02 Information: wavefunction orthogonal band 114 0.8829 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260021439574E+03 0.65019E-02 -0.16863E-01 271 0.416E-01 0.383E-02 RMM: 2 -0.260022084929E+03 -0.64535E-03 -0.90087E-03 287 0.108E-01 0.163E-02 RMM: 3 -0.260022128106E+03 -0.43177E-04 -0.65424E-04 284 0.264E-02 0.860E-03 RMM: 4 -0.260022128871E+03 -0.76535E-06 -0.43800E-05 170 0.679E-03 121 T= 814. E= -.24772945E+03 F= -.26002213E+03 E0= -.25959100E+03 EK= 0.49444E+01 SP= 0.73E+01 SK= 0.65E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259966461405E+03 0.55667E-01 -0.19006E-01 276 0.449E-01 0.405E-02 RMM: 2 -0.259967176080E+03 -0.71468E-03 -0.96933E-03 293 0.117E-01 0.207E-02 RMM: 3 -0.259967205691E+03 -0.29610E-04 -0.61243E-04 283 0.273E-02 0.110E-02 RMM: 4 -0.259967204809E+03 0.88130E-06 -0.42729E-05 176 0.735E-03 122 T= 808. E= -.24772836E+03 F= -.25996720E+03 E0= -.25953915E+03 EK= 0.49083E+01 SP= 0.73E+01 SK= 0.61E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259880512855E+03 0.86693E-01 -0.17776E-01 280 0.437E-01 0.381E-02 RMM: 2 -0.259881176807E+03 -0.66395E-03 -0.89970E-03 294 0.111E-01 0.174E-02 RMM: 3 -0.259881212230E+03 -0.35423E-04 -0.56923E-04 285 0.257E-02 0.937E-03 RMM: 4 -0.259881212680E+03 -0.44991E-06 -0.42783E-05 176 0.709E-03 123 T= 797. E= -.24772702E+03 F= -.25988121E+03 E0= -.25945631E+03 EK= 0.48408E+01 SP= 0.73E+01 SK= 0.60E-02 Information: wavefunction orthogonal band 120 0.8537 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259785543213E+03 0.95669E-01 -0.17110E-01 277 0.415E-01 0.368E-02 RMM: 2 -0.259786131923E+03 -0.58871E-03 -0.84287E-03 293 0.105E-01 0.186E-02 RMM: 3 -0.259786167325E+03 -0.35402E-04 -0.56149E-04 280 0.248E-02 0.122E-02 RMM: 4 -0.259786166093E+03 0.12314E-05 -0.43497E-05 174 0.702E-03 124 T= 784. E= -.24772600E+03 F= -.25978617E+03 E0= -.25936446E+03 EK= 0.47637E+01 SP= 0.73E+01 SK= 0.61E-02 Information: wavefunction orthogonal band 119 0.8413 Information: wavefunction orthogonal band 121 0.8646 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259700720284E+03 0.85447E-01 -0.10406E-01 272 0.365E-01 0.346E-02 RMM: 2 -0.259701169388E+03 -0.44910E-03 -0.60064E-03 288 0.906E-02 0.151E-02 RMM: 3 -0.259701188109E+03 -0.18721E-04 -0.36043E-04 276 0.209E-02 0.952E-03 RMM: 4 -0.259701187231E+03 0.87742E-06 -0.24856E-05 168 0.587E-03 125 T= 773. E= -.24772539E+03 F= -.25970119E+03 E0= -.25928282E+03 EK= 0.46963E+01 SP= 0.73E+01 SK= 0.64E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259639055738E+03 0.62132E-01 -0.92216E-02 271 0.348E-01 0.369E-02 RMM: 2 -0.259639503738E+03 -0.44800E-03 -0.61228E-03 281 0.869E-02 0.183E-02 RMM: 3 -0.259639524548E+03 -0.20809E-04 -0.48434E-04 291 0.244E-02 0.103E-02 RMM: 4 -0.259639523361E+03 0.11866E-05 -0.34042E-05 172 0.618E-03 126 T= 766. E= -.24772508E+03 F= -.25963952E+03 E0= -.25922482E+03 EK= 0.46523E+01 SP= 0.73E+01 SK= 0.70E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259607376255E+03 0.32148E-01 -0.72802E-02 267 0.325E-01 0.373E-02 RMM: 2 -0.259607829893E+03 -0.45364E-03 -0.58978E-03 280 0.793E-02 0.161E-02 RMM: 3 -0.259607849112E+03 -0.19219E-04 -0.39586E-04 282 0.208E-02 0.842E-03 RMM: 4 -0.259607849223E+03 -0.11096E-06 -0.27750E-05 169 0.562E-03 127 T= 764. E= -.24772519E+03 F= -.25960785E+03 E0= -.25919697E+03 EK= 0.46386E+01 SP= 0.72E+01 SK= 0.78E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259604610029E+03 0.32391E-02 -0.79534E-02 267 0.337E-01 0.368E-02 RMM: 2 -0.259605033054E+03 -0.42302E-03 -0.56779E-03 286 0.830E-02 0.142E-02 RMM: 3 -0.259605049381E+03 -0.16327E-04 -0.36223E-04 280 0.207E-02 0.591E-03 RMM: 4 -0.259605050365E+03 -0.98405E-06 -0.25937E-05 167 0.563E-03 128 T= 766. E= -.24772588E+03 F= -.25960505E+03 E0= -.25919781E+03 EK= 0.46541E+01 SP= 0.72E+01 SK= 0.85E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259620338167E+03 -0.15289E-01 -0.97474E-02 267 0.354E-01 0.361E-02 RMM: 2 -0.259620844786E+03 -0.50662E-03 -0.67071E-03 286 0.906E-02 0.122E-02 RMM: 3 -0.259620870614E+03 -0.25828E-04 -0.42115E-04 281 0.217E-02 0.750E-03 RMM: 4 -0.259620870296E+03 0.31809E-06 -0.28122E-05 167 0.582E-03 129 T= 772. E= -.24772705E+03 F= -.25962087E+03 E0= -.25921663E+03 EK= 0.46886E+01 SP= 0.72E+01 SK= 0.92E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259637180402E+03 -0.16310E-01 -0.10676E-01 275 0.358E-01 0.374E-02 RMM: 2 -0.259637650565E+03 -0.47016E-03 -0.66352E-03 291 0.897E-02 0.133E-02 RMM: 3 -0.259637673599E+03 -0.23034E-04 -0.41258E-04 283 0.213E-02 0.657E-03 RMM: 4 -0.259637674079E+03 -0.48018E-06 -0.27917E-05 170 0.577E-03 130 T= 778. E= -.24772834E+03 F= -.25963767E+03 E0= -.25923539E+03 EK= 0.47249E+01 SP= 0.72E+01 SK= 0.97E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259637058913E+03 0.61469E-03 -0.12525E-01 277 0.382E-01 0.380E-02 RMM: 2 -0.259637544331E+03 -0.48542E-03 -0.71382E-03 293 0.966E-02 0.145E-02 RMM: 3 -0.259637570566E+03 -0.26235E-04 -0.45102E-04 286 0.231E-02 0.760E-03 RMM: 4 -0.259637570966E+03 -0.40052E-06 -0.28476E-05 172 0.599E-03 131 T= 781. E= -.24772911E+03 F= -.25963757E+03 E0= -.25923592E+03 EK= 0.47455E+01 SP= 0.72E+01 SK= 0.10E-01 Information: wavefunction orthogonal band 120 0.8949 Information: wavefunction orthogonal band 121 0.8755 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259610646155E+03 0.26924E-01 -0.11298E-01 273 0.375E-01 0.385E-02 RMM: 2 -0.259611148360E+03 -0.50220E-03 -0.70543E-03 289 0.954E-02 0.171E-02 RMM: 3 -0.259611168799E+03 -0.20439E-04 -0.45996E-04 284 0.235E-02 0.935E-03 RMM: 4 -0.259611168310E+03 0.48884E-06 -0.31107E-05 173 0.621E-03 132 T= 780. E= -.24772915E+03 F= -.25961117E+03 E0= -.25920885E+03 EK= 0.47409E+01 SP= 0.71E+01 SK= 0.11E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259560741250E+03 0.50428E-01 -0.11229E-01 271 0.373E-01 0.391E-02 RMM: 2 -0.259561258315E+03 -0.51706E-03 -0.71863E-03 292 0.961E-02 0.210E-02 RMM: 3 -0.259561276481E+03 -0.18167E-04 -0.47382E-04 282 0.228E-02 0.123E-02 RMM: 4 -0.259561272801E+03 0.36804E-05 -0.37527E-05 173 0.680E-03 133 T= 776. E= -.24772853E+03 F= -.25956127E+03 E0= -.25915732E+03 EK= 0.47138E+01 SP= 0.71E+01 SK= 0.11E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259499776436E+03 0.61500E-01 -0.11121E-01 275 0.365E-01 0.384E-02 RMM: 2 -0.259500222367E+03 -0.44593E-03 -0.65047E-03 289 0.916E-02 0.158E-02 RMM: 3 -0.259500248538E+03 -0.26171E-04 -0.44210E-04 281 0.217E-02 0.941E-03 RMM: 4 -0.259500247593E+03 0.94521E-06 -0.31822E-05 173 0.610E-03 134 T= 770. E= -.24772750E+03 F= -.25950025E+03 E0= -.25909389E+03 EK= 0.46764E+01 SP= 0.71E+01 SK= 0.12E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259445373622E+03 0.54875E-01 -0.12870E-01 274 0.387E-01 0.374E-02 RMM: 2 -0.259445859970E+03 -0.48635E-03 -0.68952E-03 289 0.977E-02 0.129E-02 RMM: 3 -0.259445886762E+03 -0.26792E-04 -0.43179E-04 281 0.227E-02 0.741E-03 RMM: 4 -0.259445886571E+03 0.19070E-06 -0.28320E-05 174 0.615E-03 135 T= 765. E= -.24772626E+03 F= -.25944589E+03 E0= -.25903621E+03 EK= 0.46464E+01 SP= 0.71E+01 SK= 0.12E-01 Information: wavefunction orthogonal band 117 0.8966 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259419737310E+03 0.26149E-01 -0.13213E-01 273 0.402E-01 0.407E-02 RMM: 2 -0.259420264863E+03 -0.52755E-03 -0.74150E-03 285 0.101E-01 0.186E-02 RMM: 3 -0.259420289851E+03 -0.24988E-04 -0.49480E-04 277 0.239E-02 0.121E-02 RMM: 4 -0.259420286277E+03 0.35739E-05 -0.30793E-05 171 0.660E-03 136 T= 765. E= -.24772489E+03 F= -.25942029E+03 E0= -.25900623E+03 EK= 0.46461E+01 SP= 0.70E+01 SK= 0.13E-01 Information: wavefunction orthogonal band 118 0.8620 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259448121676E+03 -0.27832E-01 -0.13281E-01 266 0.402E-01 0.416E-02 RMM: 2 -0.259448693060E+03 -0.57138E-03 -0.79364E-03 287 0.993E-02 0.167E-02 RMM: 3 -0.259448714792E+03 -0.21731E-04 -0.44569E-04 279 0.223E-02 0.101E-02 RMM: 4 -0.259448712554E+03 0.22372E-05 -0.27735E-05 166 0.624E-03 137 T= 774. E= -.24772370E+03 F= -.25944871E+03 E0= -.25902938E+03 EK= 0.47006E+01 SP= 0.70E+01 SK= 0.14E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259552078667E+03 -0.10336E+00 -0.10884E-01 266 0.384E-01 0.434E-02 RMM: 2 -0.259552635065E+03 -0.55640E-03 -0.74373E-03 280 0.951E-02 0.187E-02 RMM: 3 -0.259552651115E+03 -0.16050E-04 -0.47229E-04 278 0.229E-02 0.886E-03 RMM: 4 -0.259552650384E+03 0.73101E-06 -0.30535E-05 168 0.633E-03 138 T= 795. E= -.24772343E+03 F= -.25955265E+03 E0= -.25912755E+03 EK= 0.48307E+01 SP= 0.70E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259736808712E+03 -0.18416E+00 -0.93720E-02 264 0.370E-01 0.432E-02 RMM: 2 -0.259737366915E+03 -0.55820E-03 -0.71882E-03 280 0.917E-02 0.192E-02 RMM: 3 -0.259737385046E+03 -0.18132E-04 -0.46461E-04 277 0.229E-02 0.951E-03 RMM: 4 -0.259737384136E+03 0.90982E-06 -0.27630E-05 168 0.626E-03 139 T= 830. E= -.24772468E+03 F= -.25973738E+03 E0= -.25930674E+03 EK= 0.50410E+01 SP= 0.70E+01 SK= 0.14E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259983142495E+03 -0.24576E+00 -0.12141E-01 269 0.402E-01 0.439E-02 RMM: 2 -0.259983658150E+03 -0.51565E-03 -0.72658E-03 284 0.986E-02 0.177E-02 RMM: 3 -0.259983677752E+03 -0.19602E-04 -0.47303E-04 279 0.241E-02 0.913E-03 RMM: 4 -0.259983675987E+03 0.17652E-05 -0.28333E-05 167 0.668E-03 140 T= 874. E= -.24772746E+03 F= -.25998368E+03 E0= -.25954849E+03 EK= 0.53114E+01 SP= 0.69E+01 SK= 0.12E-01 Information: wavefunction orthogonal band 121 0.8750 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260249201406E+03 -0.26552E+00 -0.11043E-01 266 0.396E-01 0.446E-02 RMM: 2 -0.260249736455E+03 -0.53505E-03 -0.72687E-03 280 0.964E-02 0.177E-02 RMM: 3 -0.260249760652E+03 -0.24197E-04 -0.47338E-04 279 0.232E-02 0.926E-03 RMM: 4 -0.260249759874E+03 0.77827E-06 -0.25748E-05 167 0.608E-03 141 T= 922. E= -.24773121E+03 F= -.26024976E+03 E0= -.25981184E+03 EK= 0.55995E+01 SP= 0.69E+01 SK= 0.94E-02 Information: wavefunction orthogonal band 119 0.8949 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260480437333E+03 -0.23068E+00 -0.84742E-02 264 0.371E-01 0.413E-02 RMM: 2 -0.260480925575E+03 -0.48824E-03 -0.62424E-03 282 0.872E-02 0.169E-02 RMM: 3 -0.260480939029E+03 -0.13455E-04 -0.36668E-04 276 0.208E-02 0.913E-03 RMM: 4 -0.260480937572E+03 0.14571E-05 -0.23362E-05 165 0.589E-03 142 T= 963. E= -.24773496E+03 F= -.26048094E+03 E0= -.26004278E+03 EK= 0.58495E+01 SP= 0.69E+01 SK= 0.59E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260622745909E+03 -0.14181E+00 -0.98939E-02 262 0.381E-01 0.418E-02 RMM: 2 -0.260623371236E+03 -0.62533E-03 -0.76860E-03 278 0.955E-02 0.161E-02 RMM: 3 -0.260623401201E+03 -0.29965E-04 -0.52476E-04 281 0.238E-02 0.837E-03 RMM: 4 -0.260623400198E+03 0.10036E-05 -0.24552E-05 166 0.601E-03 143 T= 989. E= -.24773749E+03 F= -.26062340E+03 E0= -.26018758E+03 EK= 0.60067E+01 SP= 0.69E+01 SK= 0.26E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260640757996E+03 -0.17357E-01 -0.11056E-01 262 0.395E-01 0.420E-02 RMM: 2 -0.260641382021E+03 -0.62403E-03 -0.78490E-03 279 0.988E-02 0.154E-02 RMM: 3 -0.260641410295E+03 -0.28274E-04 -0.47120E-04 278 0.234E-02 0.773E-03 RMM: 4 -0.260641409860E+03 0.43555E-06 -0.23136E-05 163 0.582E-03 144 T= 993. E= -.24773775E+03 F= -.26064141E+03 E0= -.26020958E+03 EK= 0.60347E+01 SP= 0.69E+01 SK= 0.57E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260533233771E+03 0.10818E+00 -0.11993E-01 264 0.415E-01 0.459E-02 RMM: 2 -0.260533880081E+03 -0.64631E-03 -0.85169E-03 279 0.104E-01 0.159E-02 RMM: 3 -0.260533905574E+03 -0.25493E-04 -0.48646E-04 280 0.245E-02 0.802E-03 RMM: 4 -0.260533905380E+03 0.19376E-06 -0.27441E-05 167 0.637E-03 145 T= 976. E= -.24773540E+03 F= -.26053391E+03 E0= -.26010626E+03 EK= 0.59324E+01 SP= 0.69E+01 SK= 0.79E-05 Information: wavefunction orthogonal band 120 0.8944 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260338037460E+03 0.19587E+00 -0.12131E-01 262 0.422E-01 0.479E-02 RMM: 2 -0.260338738960E+03 -0.70150E-03 -0.90706E-03 281 0.105E-01 0.162E-02 RMM: 3 -0.260338768232E+03 -0.29272E-04 -0.54231E-04 284 0.251E-02 0.865E-03 RMM: 4 -0.260338767718E+03 0.51456E-06 -0.28122E-05 169 0.635E-03 146 T= 944. E= -.24773136E+03 F= -.26033877E+03 E0= -.25991456E+03 EK= 0.57375E+01 SP= 0.69E+01 SK= 0.67E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260116767964E+03 0.22200E+00 -0.16283E-01 267 0.456E-01 0.453E-02 RMM: 2 -0.260117492597E+03 -0.72463E-03 -0.96148E-03 283 0.113E-01 0.153E-02 RMM: 3 -0.260117526897E+03 -0.34300E-04 -0.57652E-04 284 0.264E-02 0.787E-03 RMM: 4 -0.260117526730E+03 0.16731E-06 -0.32767E-05 170 0.677E-03 147 T= 907. E= -.24772729E+03 F= -.26011753E+03 E0= -.25969594E+03 EK= 0.55115E+01 SP= 0.69E+01 SK= 0.19E-02 Information: wavefunction orthogonal band 121 0.8700 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259929457773E+03 0.18807E+00 -0.12707E-01 267 0.410E-01 0.428E-02 RMM: 2 -0.259930054423E+03 -0.59665E-03 -0.79898E-03 280 0.100E-01 0.167E-02 RMM: 3 -0.259930081569E+03 -0.27145E-04 -0.51624E-04 283 0.245E-02 0.862E-03 RMM: 4 -0.259930081058E+03 0.51045E-06 -0.30481E-05 169 0.632E-03 148 T= 875. E= -.24772470E+03 F= -.25993008E+03 E0= -.25951060E+03 EK= 0.53143E+01 SP= 0.69E+01 SK= 0.32E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259814862333E+03 0.11522E+00 -0.12172E-01 268 0.404E-01 0.454E-02 RMM: 2 -0.259815436328E+03 -0.57399E-03 -0.77906E-03 283 0.991E-02 0.147E-02 RMM: 3 -0.259815467104E+03 -0.30777E-04 -0.50688E-04 282 0.237E-02 0.756E-03 RMM: 4 -0.259815467044E+03 0.60313E-07 -0.30049E-05 171 0.631E-03 149 T= 854. E= -.24772383E+03 F= -.25981547E+03 E0= -.25939784E+03 EK= 0.51860E+01 SP= 0.69E+01 SK= 0.44E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259785537716E+03 0.29929E-01 -0.10290E-01 265 0.395E-01 0.452E-02 RMM: 2 -0.259786163240E+03 -0.62552E-03 -0.78517E-03 283 0.977E-02 0.133E-02 RMM: 3 -0.259786189471E+03 -0.26231E-04 -0.45034E-04 282 0.230E-02 0.682E-03 RMM: 4 -0.259786189307E+03 0.16448E-06 -0.23509E-05 170 0.608E-03 150 T= 846. E= -.24772450E+03 F= -.25978619E+03 E0= -.25937026E+03 EK= 0.51398E+01 SP= 0.69E+01 SK= 0.54E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259830272788E+03 -0.44083E-01 -0.11031E-01 267 0.402E-01 0.448E-02 RMM: 2 -0.259830888649E+03 -0.61586E-03 -0.78624E-03 283 0.995E-02 0.131E-02 RMM: 3 -0.259830921132E+03 -0.32483E-04 -0.49234E-04 284 0.237E-02 0.701E-03 RMM: 4 -0.259830921165E+03 -0.33408E-07 -0.24832E-05 171 0.606E-03 151 T= 850. E= -.24772623E+03 F= -.25983092E+03 E0= -.25941652E+03 EK= 0.51649E+01 SP= 0.69E+01 SK= 0.65E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259921605595E+03 -0.90684E-01 -0.13277E-01 269 0.417E-01 0.448E-02 RMM: 2 -0.259922246580E+03 -0.64098E-03 -0.84407E-03 285 0.104E-01 0.146E-02 RMM: 3 -0.259922283394E+03 -0.36815E-04 -0.56887E-04 289 0.251E-02 0.776E-03 RMM: 4 -0.259922283242E+03 0.15238E-06 -0.30807E-05 173 0.638E-03 152 T= 862. E= -.24772827E+03 F= -.25992228E+03 E0= -.25950924E+03 EK= 0.52343E+01 SP= 0.70E+01 SK= 0.79E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260026088703E+03 -0.10381E+00 -0.16718E-01 274 0.445E-01 0.462E-02 RMM: 2 -0.260026770773E+03 -0.68207E-03 -0.96257E-03 287 0.112E-01 0.175E-02 RMM: 3 -0.260026807677E+03 -0.36904E-04 -0.64478E-04 288 0.271E-02 0.821E-03 RMM: 4 -0.260026808541E+03 -0.86476E-06 -0.42490E-05 174 0.694E-03 153 T= 875. E= -.24773018E+03 F= -.26002681E+03 E0= -.25961506E+03 EK= 0.53144E+01 SP= 0.70E+01 SK= 0.98E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260112244157E+03 -0.85436E-01 -0.19353E-01 274 0.472E-01 0.456E-02 RMM: 2 -0.260112974001E+03 -0.72984E-03 -0.10225E-02 288 0.118E-01 0.137E-02 RMM: 3 -0.260113019247E+03 -0.45246E-04 -0.61818E-04 293 0.272E-02 0.777E-03 RMM: 4 -0.260113019481E+03 -0.23402E-06 -0.33226E-05 172 0.666E-03 154 T= 885. E= -.24773178E+03 F= -.26011302E+03 E0= -.25970262E+03 EK= 0.53736E+01 SP= 0.70E+01 SK= 0.12E-01 Information: wavefunction orthogonal band 119 0.8394 Information: wavefunction orthogonal band 121 0.8837 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260155271340E+03 -0.42252E-01 -0.14778E-01 272 0.434E-01 0.425E-02 RMM: 2 -0.260155954732E+03 -0.68339E-03 -0.88799E-03 284 0.107E-01 0.172E-02 RMM: 3 -0.260155988894E+03 -0.34162E-04 -0.56649E-04 286 0.260E-02 0.980E-03 RMM: 4 -0.260155988352E+03 0.54200E-06 -0.31072E-05 171 0.663E-03 155 T= 887. E= -.24773288E+03 F= -.26015599E+03 E0= -.25974723E+03 EK= 0.53869E+01 SP= 0.70E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260140597963E+03 0.15391E-01 -0.14167E-01 269 0.430E-01 0.429E-02 RMM: 2 -0.260141423652E+03 -0.82569E-03 -0.10133E-02 286 0.112E-01 0.191E-02 RMM: 3 -0.260141456059E+03 -0.32407E-04 -0.61579E-04 286 0.265E-02 0.985E-03 RMM: 4 -0.260141455477E+03 0.58194E-06 -0.36737E-05 173 0.700E-03 156 T= 879. E= -.24773286E+03 F= -.26014146E+03 E0= -.25973488E+03 EK= 0.53408E+01 SP= 0.70E+01 SK= 0.18E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260072753940E+03 0.68702E-01 -0.12879E-01 268 0.420E-01 0.452E-02 RMM: 2 -0.260073505144E+03 -0.75120E-03 -0.93955E-03 284 0.107E-01 0.188E-02 RMM: 3 -0.260073542644E+03 -0.37500E-04 -0.63104E-04 291 0.262E-02 0.103E-02 RMM: 4 -0.260073541819E+03 0.82417E-06 -0.33345E-05 173 0.653E-03 157 T= 863. E= -.24773105E+03 F= -.26007354E+03 E0= -.25966983E+03 EK= 0.52407E+01 SP= 0.71E+01 SK= 0.22E-01 Information: wavefunction orthogonal band 118 0.8844 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259982342319E+03 0.91200E-01 -0.13363E-01 264 0.431E-01 0.473E-02 RMM: 2 -0.259983173011E+03 -0.83069E-03 -0.10441E-02 285 0.111E-01 0.213E-02 RMM: 3 -0.259983201506E+03 -0.28495E-04 -0.66073E-04 288 0.275E-02 0.111E-02 RMM: 4 -0.259983200424E+03 0.10814E-05 -0.40239E-05 175 0.721E-03 158 T= 843. E= -.24772751E+03 F= -.25998320E+03 E0= -.25958289E+03 EK= 0.51186E+01 SP= 0.71E+01 SK= 0.24E-01 Information: wavefunction orthogonal band 121 0.8726 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259926280526E+03 0.56921E-01 -0.13038E-01 263 0.437E-01 0.502E-02 RMM: 2 -0.259927234922E+03 -0.95440E-03 -0.11679E-02 281 0.110E-01 0.219E-02 RMM: 3 -0.259927257839E+03 -0.22918E-04 -0.66077E-04 290 0.275E-02 0.107E-02 RMM: 4 -0.259927256584E+03 0.12556E-05 -0.38109E-05 171 0.702E-03 159 T= 828. E= -.24772335E+03 F= -.25992726E+03 E0= -.25953059E+03 EK= 0.50306E+01 SP= 0.71E+01 SK= 0.26E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259968643426E+03 -0.41386E-01 -0.11983E-01 263 0.433E-01 0.516E-02 RMM: 2 -0.259969515123E+03 -0.87170E-03 -0.11026E-02 282 0.107E-01 0.205E-02 RMM: 3 -0.259969540639E+03 -0.25516E-04 -0.66029E-04 288 0.269E-02 0.108E-02 RMM: 4 -0.259969538336E+03 0.23028E-05 -0.36870E-05 175 0.697E-03 160 T= 829. E= -.24772073E+03 F= -.25996954E+03 E0= -.25957611E+03 EK= 0.50387E+01 SP= 0.72E+01 SK= 0.27E-01 Information: wavefunction orthogonal band 120 0.8753 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260146526369E+03 -0.17699E+00 -0.86293E-02 255 0.394E-01 0.472E-02 RMM: 2 -0.260147295660E+03 -0.76929E-03 -0.92132E-03 280 0.954E-02 0.205E-02 RMM: 3 -0.260147311128E+03 -0.15468E-04 -0.56145E-04 281 0.244E-02 0.111E-02 RMM: 4 -0.260147308704E+03 0.24234E-05 -0.32021E-05 171 0.657E-03 161 T= 852. E= -.24772189E+03 F= -.26014731E+03 E0= -.25975585E+03 EK= 0.51767E+01 SP= 0.72E+01 SK= 0.29E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260440356697E+03 -0.29305E+00 -0.99492E-02 265 0.381E-01 0.435E-02 RMM: 2 -0.260440934624E+03 -0.57793E-03 -0.75777E-03 287 0.921E-02 0.209E-02 RMM: 3 -0.260440946916E+03 -0.12292E-04 -0.46278E-04 275 0.222E-02 0.113E-02 RMM: 4 -0.260440944415E+03 0.25009E-05 -0.37652E-05 172 0.674E-03 162 T= 893. E= -.24772710E+03 F= -.26044094E+03 E0= -.26004952E+03 EK= 0.54231E+01 SP= 0.73E+01 SK= 0.33E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260769452454E+03 -0.32851E+00 -0.12021E-01 267 0.394E-01 0.415E-02 RMM: 2 -0.260770109857E+03 -0.65740E-03 -0.84435E-03 283 0.981E-02 0.196E-02 RMM: 3 -0.260770134320E+03 -0.24463E-04 -0.55684E-04 287 0.250E-02 0.995E-03 RMM: 4 -0.260770132464E+03 0.18557E-05 -0.33830E-05 172 0.663E-03 163 T= 938. E= -.24773412E+03 F= -.26077013E+03 E0= -.26037663E+03 EK= 0.56975E+01 SP= 0.73E+01 SK= 0.39E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261024837081E+03 -0.25470E+00 -0.12614E-01 266 0.407E-01 0.441E-02 RMM: 2 -0.261025553325E+03 -0.71624E-03 -0.90702E-03 283 0.101E-01 0.160E-02 RMM: 3 -0.261025585425E+03 -0.32100E-04 -0.58847E-04 285 0.257E-02 0.704E-03 RMM: 4 -0.261025585932E+03 -0.50667E-06 -0.29182E-05 168 0.658E-03 164 T= 970. E= -.24773979E+03 F= -.26102559E+03 E0= -.26062824E+03 EK= 0.58923E+01 SP= 0.73E+01 SK= 0.48E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261118157348E+03 -0.92572E-01 -0.13793E-01 269 0.419E-01 0.469E-02 RMM: 2 -0.261118805341E+03 -0.64799E-03 -0.90291E-03 288 0.102E-01 0.188E-02 RMM: 3 -0.261118826083E+03 -0.20742E-04 -0.53835E-04 280 0.245E-02 0.947E-03 RMM: 4 -0.261118824807E+03 0.12764E-05 -0.35667E-05 172 0.680E-03 165 T= 975. E= -.24774147E+03 F= -.26111882E+03 E0= -.26071656E+03 EK= 0.59212E+01 SP= 0.74E+01 SK= 0.60E-01 Information: wavefunction orthogonal band 118 0.8946 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261021677369E+03 0.97149E-01 -0.15792E-01 268 0.442E-01 0.482E-02 RMM: 2 -0.261022439530E+03 -0.76216E-03 -0.10601E-02 285 0.112E-01 0.205E-02 RMM: 3 -0.261022477874E+03 -0.38345E-04 -0.71977E-04 287 0.274E-02 0.101E-02 RMM: 4 -0.261022476507E+03 0.13675E-05 -0.36880E-05 170 0.692E-03 166 T= 948. E= -.24773832E+03 F= -.26102248E+03 E0= -.26061494E+03 EK= 0.57596E+01 SP= 0.75E+01 SK= 0.72E-01 Information: wavefunction orthogonal band 120 0.8596 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260781076266E+03 0.24140E+00 -0.14262E-01 265 0.432E-01 0.465E-02 RMM: 2 -0.260781787045E+03 -0.71078E-03 -0.94992E-03 284 0.107E-01 0.206E-02 RMM: 3 -0.260781813023E+03 -0.25978E-04 -0.58688E-04 284 0.262E-02 0.127E-02 RMM: 4 -0.260781808750E+03 0.42737E-05 -0.33797E-05 174 0.728E-03 167 T= 898. E= -.24773170E+03 F= -.26078181E+03 E0= -.26036893E+03 EK= 0.54547E+01 SP= 0.75E+01 SK= 0.82E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260492908082E+03 0.28890E+00 -0.14078E-01 272 0.433E-01 0.465E-02 RMM: 2 -0.260493490728E+03 -0.58265E-03 -0.80010E-03 283 0.103E-01 0.185E-02 RMM: 3 -0.260493518578E+03 -0.27850E-04 -0.53580E-04 289 0.255E-02 0.896E-03 RMM: 4 -0.260493517540E+03 0.10378E-05 -0.27794E-05 171 0.663E-03 168 T= 840. E= -.24772463E+03 F= -.26049352E+03 E0= -.26007518E+03 EK= 0.51036E+01 SP= 0.76E+01 SK= 0.88E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260260839406E+03 0.23268E+00 -0.13248E-01 266 0.416E-01 0.432E-02 RMM: 2 -0.260261505601E+03 -0.66620E-03 -0.84943E-03 280 0.102E-01 0.209E-02 RMM: 3 -0.260261530125E+03 -0.24524E-04 -0.56759E-04 286 0.256E-02 0.971E-03 RMM: 4 -0.260261528695E+03 0.14304E-05 -0.30192E-05 174 0.665E-03 169 T= 792. E= -.24771994E+03 F= -.26026153E+03 E0= -.25983726E+03 EK= 0.48094E+01 SP= 0.76E+01 SK= 0.90E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260153790610E+03 0.10774E+00 -0.13644E-01 272 0.415E-01 0.439E-02 RMM: 2 -0.260154362904E+03 -0.57229E-03 -0.80103E-03 285 0.101E-01 0.185E-02 RMM: 3 -0.260154385935E+03 -0.23031E-04 -0.51132E-04 285 0.247E-02 0.104E-02 RMM: 4 -0.260154383875E+03 0.20597E-05 -0.33250E-05 172 0.676E-03 170 T= 764. E= -.24771879E+03 F= -.26015438E+03 E0= -.25972376E+03 EK= 0.46398E+01 SP= 0.77E+01 SK= 0.88E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260187039378E+03 -0.32653E-01 -0.14032E-01 271 0.423E-01 0.456E-02 RMM: 2 -0.260187728559E+03 -0.68918E-03 -0.93206E-03 287 0.105E-01 0.137E-02 RMM: 3 -0.260187764719E+03 -0.36160E-04 -0.55006E-04 286 0.246E-02 0.818E-03 RMM: 4 -0.260187764506E+03 0.21349E-06 -0.30898E-05 173 0.610E-03 171 T= 759. E= -.24772033E+03 F= -.26018776E+03 E0= -.25975099E+03 EK= 0.46101E+01 SP= 0.78E+01 SK= 0.85E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260334910582E+03 -0.14715E+00 -0.16165E-01 276 0.447E-01 0.485E-02 RMM: 2 -0.260335583148E+03 -0.67257E-03 -0.95827E-03 288 0.109E-01 0.142E-02 RMM: 3 -0.260335617895E+03 -0.34747E-04 -0.56835E-04 280 0.257E-02 0.743E-03 RMM: 4 -0.260335618493E+03 -0.59834E-06 -0.38673E-05 178 0.704E-03 172 T= 773. E= -.24772289E+03 F= -.26033562E+03 E0= -.25989393E+03 EK= 0.46945E+01 SP= 0.78E+01 SK= 0.83E-01 Information: wavefunction orthogonal band 119 0.8989 Information: wavefunction orthogonal band 120 0.8930 Information: wavefunction orthogonal band 121 0.8573 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260552620027E+03 -0.21700E+00 -0.10346E-01 265 0.394E-01 0.453E-02 RMM: 2 -0.260553209105E+03 -0.58908E-03 -0.76624E-03 279 0.918E-02 0.179E-02 RMM: 3 -0.260553232819E+03 -0.23714E-04 -0.51115E-04 280 0.231E-02 0.102E-02 RMM: 4 -0.260553230932E+03 0.18873E-05 -0.29412E-05 167 0.633E-03 173 T= 798. E= -.24772540E+03 F= -.26055323E+03 E0= -.26010864E+03 EK= 0.48475E+01 SP= 0.79E+01 SK= 0.82E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260794032610E+03 -0.24080E+00 -0.10740E-01 268 0.387E-01 0.442E-02 RMM: 2 -0.260794581217E+03 -0.54861E-03 -0.72776E-03 278 0.915E-02 0.166E-02 RMM: 3 -0.260794607178E+03 -0.25961E-04 -0.50348E-04 286 0.243E-02 0.828E-03 RMM: 4 -0.260794606585E+03 0.59319E-06 -0.31043E-05 168 0.636E-03 174 T= 827. E= -.24772751E+03 F= -.26079461E+03 E0= -.26034926E+03 EK= 0.50225E+01 SP= 0.80E+01 SK= 0.84E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261016514680E+03 -0.22191E+00 -0.96188E-02 264 0.367E-01 0.404E-02 RMM: 2 -0.261017092441E+03 -0.57776E-03 -0.71881E-03 279 0.887E-02 0.172E-02 RMM: 3 -0.261017113465E+03 -0.21024E-04 -0.42715E-04 280 0.221E-02 0.982E-03 RMM: 4 -0.261017112379E+03 0.10863E-05 -0.25852E-05 169 0.591E-03 175 T= 852. E= -.24772940E+03 F= -.26101711E+03 E0= -.26057263E+03 EK= 0.51755E+01 SP= 0.80E+01 SK= 0.87E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261180941820E+03 -0.16383E+00 -0.10929E-01 266 0.374E-01 0.379E-02 RMM: 2 -0.261181540314E+03 -0.59849E-03 -0.76570E-03 283 0.935E-02 0.159E-02 RMM: 3 -0.261181562999E+03 -0.22685E-04 -0.47960E-04 281 0.231E-02 0.710E-03 RMM: 4 -0.261181563443E+03 -0.44351E-06 -0.27069E-05 170 0.571E-03 176 T= 867. E= -.24773082E+03 F= -.26118156E+03 E0= -.26073844E+03 EK= 0.52674E+01 SP= 0.81E+01 SK= 0.93E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261259355299E+03 -0.77792E-01 -0.11255E-01 268 0.383E-01 0.390E-02 RMM: 2 -0.261259964387E+03 -0.60909E-03 -0.78049E-03 282 0.968E-02 0.162E-02 RMM: 3 -0.261259993509E+03 -0.29122E-04 -0.49881E-04 280 0.235E-02 0.900E-03 RMM: 4 -0.261259992538E+03 0.97139E-06 -0.27116E-05 164 0.589E-03 177 T= 868. E= -.24773078E+03 F= -.26125999E+03 E0= -.26081772E+03 EK= 0.52717E+01 SP= 0.82E+01 SK= 0.99E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261248086223E+03 0.11907E-01 -0.12911E-01 264 0.409E-01 0.407E-02 RMM: 2 -0.261248784763E+03 -0.69854E-03 -0.88698E-03 282 0.103E-01 0.159E-02 RMM: 3 -0.261248816443E+03 -0.31680E-04 -0.54152E-04 281 0.246E-02 0.933E-03 RMM: 4 -0.261248815364E+03 0.10790E-05 -0.30748E-05 162 0.620E-03 178 T= 854. E= -.24772860E+03 F= -.26124882E+03 E0= -.26080637E+03 EK= 0.51869E+01 SP= 0.82E+01 SK= 0.11E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261174850245E+03 0.73966E-01 -0.15524E-01 269 0.433E-01 0.431E-02 RMM: 2 -0.261175556612E+03 -0.70637E-03 -0.95830E-03 284 0.109E-01 0.142E-02 RMM: 3 -0.261175600533E+03 -0.43921E-04 -0.64096E-04 281 0.263E-02 0.775E-03 RMM: 4 -0.261175600859E+03 -0.32598E-06 -0.37129E-05 169 0.653E-03 179 T= 830. E= -.24772508E+03 F= -.26117560E+03 E0= -.26073200E+03 EK= 0.50412E+01 SP= 0.83E+01 SK= 0.11E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261087973360E+03 0.87627E-01 -0.16782E-01 271 0.444E-01 0.433E-02 RMM: 2 -0.261088740563E+03 -0.76720E-03 -0.10339E-02 285 0.112E-01 0.163E-02 RMM: 3 -0.261088784904E+03 -0.44341E-04 -0.67628E-04 283 0.268E-02 0.877E-03 RMM: 4 -0.261088785321E+03 -0.41684E-06 -0.44334E-05 173 0.678E-03 180 T= 804. E= -.24772173E+03 F= -.26108879E+03 E0= -.26064335E+03 EK= 0.48831E+01 SP= 0.84E+01 SK= 0.11E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261033662210E+03 0.55123E-01 -0.16045E-01 275 0.438E-01 0.404E-02 RMM: 2 -0.261034358889E+03 -0.69668E-03 -0.93392E-03 289 0.110E-01 0.140E-02 RMM: 3 -0.261034394559E+03 -0.35671E-04 -0.55413E-04 281 0.250E-02 0.684E-03 RMM: 4 -0.261034396471E+03 -0.19114E-05 -0.44660E-05 174 0.633E-03 181 T= 783. E= -.24772031E+03 F= -.26103440E+03 E0= -.26058669E+03 EK= 0.47575E+01 SP= 0.84E+01 SK= 0.11E+00 Information: wavefunction orthogonal band 120 0.8883 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261030436561E+03 0.39580E-02 -0.12984E-01 274 0.395E-01 0.368E-02 RMM: 2 -0.261031002429E+03 -0.56587E-03 -0.74328E-03 288 0.996E-02 0.153E-02 RMM: 3 -0.261031032918E+03 -0.30489E-04 -0.48657E-04 283 0.234E-02 0.872E-03 RMM: 4 -0.261031033437E+03 -0.51883E-06 -0.32952E-05 171 0.592E-03 182 T= 771. E= -.24772140E+03 F= -.26103103E+03 E0= -.26058074E+03 EK= 0.46822E+01 SP= 0.85E+01 SK= 0.11E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261060061887E+03 -0.29029E-01 -0.13340E-01 277 0.398E-01 0.368E-02 RMM: 2 -0.261060651462E+03 -0.58958E-03 -0.74784E-03 288 0.101E-01 0.164E-02 RMM: 3 -0.261060677023E+03 -0.25561E-04 -0.47459E-04 282 0.238E-02 0.686E-03 RMM: 4 -0.261060678215E+03 -0.11922E-05 -0.36004E-05 170 0.621E-03 183 T= 764. E= -.24772414E+03 F= -.26106068E+03 E0= -.26060776E+03 EK= 0.46397E+01 SP= 0.86E+01 SK= 0.11E+00 Information: wavefunction orthogonal band 121 0.8110 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261080148685E+03 -0.19472E-01 -0.11556E-01 276 0.381E-01 0.378E-02 RMM: 2 -0.261080615787E+03 -0.46710E-03 -0.64803E-03 290 0.942E-02 0.139E-02 RMM: 3 -0.261080638469E+03 -0.22681E-04 -0.38310E-04 280 0.214E-02 0.755E-03 RMM: 4 -0.261080638652E+03 -0.18381E-06 -0.28587E-05 166 0.578E-03 184 T= 755. E= -.24772693E+03 F= -.26108064E+03 E0= -.26062520E+03 EK= 0.45890E+01 SP= 0.87E+01 SK= 0.10E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261047589117E+03 0.33049E-01 -0.11712E-01 273 0.381E-01 0.389E-02 RMM: 2 -0.261048078616E+03 -0.48950E-03 -0.69411E-03 284 0.960E-02 0.159E-02 RMM: 3 -0.261048102670E+03 -0.24054E-04 -0.44776E-04 282 0.230E-02 0.726E-03 RMM: 4 -0.261048103444E+03 -0.77373E-06 -0.33422E-05 172 0.577E-03 185 T= 739. E= -.24772816E+03 F= -.26104810E+03 E0= -.26059043E+03 EK= 0.44894E+01 SP= 0.87E+01 SK= 0.10E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260943166469E+03 0.10494E+00 -0.11297E-01 268 0.377E-01 0.385E-02 RMM: 2 -0.260943744327E+03 -0.57786E-03 -0.76665E-03 283 0.981E-02 0.201E-02 RMM: 3 -0.260943764456E+03 -0.20129E-04 -0.51022E-04 284 0.241E-02 0.929E-03 RMM: 4 -0.260943763614E+03 0.84186E-06 -0.31207E-05 170 0.609E-03 186 T= 712. E= -.24772694E+03 F= -.26094376E+03 E0= -.26048433E+03 EK= 0.43240E+01 SP= 0.88E+01 SK= 0.94E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260785096890E+03 0.15867E+00 -0.10793E-01 271 0.378E-01 0.397E-02 RMM: 2 -0.260785593033E+03 -0.49614E-03 -0.67871E-03 284 0.946E-02 0.163E-02 RMM: 3 -0.260785617484E+03 -0.24451E-04 -0.45061E-04 285 0.230E-02 0.827E-03 RMM: 4 -0.260785616800E+03 0.68343E-06 -0.27674E-05 169 0.608E-03 187 T= 677. E= -.24772335E+03 F= -.26078562E+03 E0= -.26032513E+03 EK= 0.41120E+01 SP= 0.89E+01 SK= 0.86E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260627851470E+03 0.15777E+00 -0.10796E-01 270 0.385E-01 0.418E-02 RMM: 2 -0.260628337017E+03 -0.48555E-03 -0.67809E-03 283 0.950E-02 0.152E-02 RMM: 3 -0.260628365919E+03 -0.28902E-04 -0.45162E-04 281 0.230E-02 0.103E-02 RMM: 4 -0.260628363520E+03 0.23991E-05 -0.27046E-05 169 0.639E-03 188 T= 643. E= -.24771864E+03 F= -.26062836E+03 E0= -.26016775E+03 EK= 0.39079E+01 SP= 0.89E+01 SK= 0.75E-01 Information: wavefunction orthogonal band 121 0.8852 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260542372509E+03 0.85993E-01 -0.97532E-02 267 0.377E-01 0.420E-02 RMM: 2 -0.260542859987E+03 -0.48748E-03 -0.65758E-03 280 0.931E-02 0.144E-02 RMM: 3 -0.260542887215E+03 -0.27228E-04 -0.43736E-04 287 0.228E-02 0.768E-03 RMM: 4 -0.260542886712E+03 0.50291E-06 -0.24594E-05 169 0.564E-03 189 T= 622. E= -.24771517E+03 F= -.26054289E+03 E0= -.26008326E+03 EK= 0.37803E+01 SP= 0.90E+01 SK= 0.63E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260578108876E+03 -0.35222E-01 -0.10012E-01 268 0.366E-01 0.376E-02 RMM: 2 -0.260578622339E+03 -0.51346E-03 -0.66082E-03 282 0.930E-02 0.136E-02 RMM: 3 -0.260578653896E+03 -0.31558E-04 -0.46078E-04 282 0.226E-02 0.678E-03 RMM: 4 -0.260578654016E+03 -0.11929E-06 -0.27617E-05 170 0.574E-03 190 T= 621. E= -.24771506E+03 F= -.26057865E+03 E0= -.26012132E+03 EK= 0.37753E+01 SP= 0.90E+01 SK= 0.52E-01 Information: wavefunction orthogonal band 118 0.8932 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260732523083E+03 -0.15387E+00 -0.84077E-02 268 0.332E-01 0.318E-02 RMM: 2 -0.260732925093E+03 -0.40201E-03 -0.52519E-03 283 0.838E-02 0.175E-02 RMM: 3 -0.260732936894E+03 -0.11801E-04 -0.34224E-04 279 0.201E-02 0.903E-03 RMM: 4 -0.260732935304E+03 0.15898E-05 -0.22635E-05 164 0.566E-03 191 T= 640. E= -.24771834E+03 F= -.26073294E+03 E0= -.26027938E+03 EK= 0.38889E+01 SP= 0.91E+01 SK= 0.42E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260952968369E+03 -0.22003E+00 -0.94965E-02 267 0.355E-01 0.350E-02 RMM: 2 -0.260953410148E+03 -0.44178E-03 -0.60008E-03 282 0.908E-02 0.130E-02 RMM: 3 -0.260953433120E+03 -0.22971E-04 -0.38388E-04 280 0.215E-02 0.643E-03 RMM: 4 -0.260953433148E+03 -0.28308E-07 -0.20098E-05 163 0.546E-03 192 T= 670. E= -.24772245E+03 F= -.26095343E+03 E0= -.26050521E+03 EK= 0.40702E+01 SP= 0.91E+01 SK= 0.34E-01 Information: wavefunction orthogonal band 121 0.8961 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261171877336E+03 -0.21844E+00 -0.78959E-02 263 0.347E-01 0.402E-02 RMM: 2 -0.261172325419E+03 -0.44808E-03 -0.60190E-03 281 0.848E-02 0.112E-02 RMM: 3 -0.261172346723E+03 -0.21304E-04 -0.34999E-04 276 0.200E-02 0.553E-03 RMM: 4 -0.261172346904E+03 -0.18048E-06 -0.18523E-05 163 0.518E-03 193 T= 700. E= -.24772543E+03 F= -.26117235E+03 E0= -.26073070E+03 EK= 0.42525E+01 SP= 0.92E+01 SK= 0.29E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261337144223E+03 -0.16480E+00 -0.78756E-02 259 0.349E-01 0.393E-02 RMM: 2 -0.261337659724E+03 -0.51550E-03 -0.64820E-03 280 0.872E-02 0.138E-02 RMM: 3 -0.261337681686E+03 -0.21962E-04 -0.38381E-04 273 0.206E-02 0.717E-03 RMM: 4 -0.261337681019E+03 0.66722E-06 -0.19631E-05 164 0.548E-03 194 T= 722. E= -.24772673E+03 F= -.26133768E+03 E0= -.26090357E+03 EK= 0.43841E+01 SP= 0.92E+01 SK= 0.25E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261422524534E+03 -0.84843E-01 -0.94270E-02 268 0.356E-01 0.334E-02 RMM: 2 -0.261423029133E+03 -0.50460E-03 -0.62432E-03 282 0.906E-02 0.125E-02 RMM: 3 -0.261423054451E+03 -0.25318E-04 -0.40151E-04 279 0.218E-02 0.584E-03 RMM: 4 -0.261423054560E+03 -0.10864E-06 -0.19134E-05 163 0.539E-03 195 T= 731. E= -.24772678E+03 F= -.26142305E+03 E0= -.26099719E+03 EK= 0.44384E+01 SP= 0.92E+01 SK= 0.23E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261421999108E+03 0.10553E-02 -0.11146E-01 267 0.365E-01 0.299E-02 RMM: 2 -0.261422575624E+03 -0.57652E-03 -0.70869E-03 285 0.973E-02 0.142E-02 RMM: 3 -0.261422601340E+03 -0.25716E-04 -0.43409E-04 280 0.232E-02 0.672E-03 RMM: 4 -0.261422601404E+03 -0.63931E-07 -0.24164E-05 165 0.587E-03 196 T= 726. E= -.24772605E+03 F= -.26142260E+03 E0= -.26100559E+03 EK= 0.44094E+01 SP= 0.93E+01 SK= 0.20E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261345191854E+03 0.77409E-01 -0.12732E-01 271 0.386E-01 0.322E-02 RMM: 2 -0.261345789095E+03 -0.59724E-03 -0.76024E-03 285 0.102E-01 0.127E-02 RMM: 3 -0.261345822085E+03 -0.32990E-04 -0.47700E-04 279 0.237E-02 0.753E-03 RMM: 4 -0.261345821657E+03 0.42821E-06 -0.23983E-05 168 0.604E-03 197 T= 709. E= -.24772427E+03 F= -.26134582E+03 E0= -.26093812E+03 EK= 0.43075E+01 SP= 0.93E+01 SK= 0.17E-01 Information: wavefunction orthogonal band 121 0.8737 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261217542606E+03 0.12828E+00 -0.14570E-01 271 0.408E-01 0.357E-02 RMM: 2 -0.261218146798E+03 -0.60419E-03 -0.81334E-03 287 0.106E-01 0.150E-02 RMM: 3 -0.261218178981E+03 -0.32183E-04 -0.50837E-04 284 0.248E-02 0.729E-03 RMM: 4 -0.261218178987E+03 -0.56307E-08 -0.27105E-05 173 0.627E-03 198 T= 684. E= -.24772180E+03 F= -.26121818E+03 E0= -.26082008E+03 EK= 0.41584E+01 SP= 0.93E+01 SK= 0.14E-01 Information: wavefunction orthogonal band 119 0.8964 Information: wavefunction orthogonal band 120 0.8940 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261076850571E+03 0.14133E+00 -0.10605E-01 273 0.367E-01 0.367E-02 RMM: 2 -0.261077309938E+03 -0.45937E-03 -0.63174E-03 285 0.910E-02 0.138E-02 RMM: 3 -0.261077331745E+03 -0.21807E-04 -0.38320E-04 279 0.209E-02 0.705E-03 RMM: 4 -0.261077331804E+03 -0.59686E-07 -0.22897E-05 167 0.548E-03 199 T= 658. E= -.24771946E+03 F= -.26107733E+03 E0= -.26068891E+03 EK= 0.39998E+01 SP= 0.93E+01 SK= 0.10E-01 Information: wavefunction orthogonal band 117 0.8432 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260960476977E+03 0.11685E+00 -0.66709E-02 266 0.312E-01 0.331E-02 RMM: 2 -0.260960860387E+03 -0.38341E-03 -0.48452E-03 281 0.773E-02 0.157E-02 RMM: 3 -0.260960870431E+03 -0.10044E-04 -0.30523E-04 278 0.191E-02 0.796E-03 RMM: 4 -0.260960869279E+03 0.11523E-05 -0.15953E-05 160 0.518E-03 200 T= 637. E= -.24771807E+03 F= -.26096087E+03 E0= -.26058201E+03 EK= 0.38686E+01 SP= 0.94E+01 SK= 0.64E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260892061057E+03 0.68809E-01 -0.50427E-02 259 0.276E-01 0.290E-02 RMM: 2 -0.260892407962E+03 -0.34691E-03 -0.41981E-03 278 0.680E-02 0.169E-02 RMM: 3 -0.260892414060E+03 -0.60973E-05 -0.27564E-04 268 0.175E-02 0.845E-03 RMM: 4 -0.260892412549E+03 0.15110E-05 -0.14426E-05 158 0.496E-03 201 T= 624. E= -.24771782E+03 F= -.26089241E+03 E0= -.26052298E+03 EK= 0.37885E+01 SP= 0.94E+01 SK= 0.33E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260877354309E+03 0.15060E-01 -0.49616E-02 260 0.277E-01 0.301E-02 RMM: 2 -0.260877718238E+03 -0.36393E-03 -0.43708E-03 274 0.681E-02 0.153E-02 RMM: 3 -0.260877726841E+03 -0.86038E-05 -0.27499E-04 273 0.182E-02 0.801E-03 RMM: 4 -0.260877725524E+03 0.13178E-05 -0.15795E-05 158 0.516E-03 202 T= 620. E= -.24771814E+03 F= -.26087773E+03 E0= -.26051752E+03 EK= 0.37657E+01 SP= 0.94E+01 SK= 0.11E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260911793453E+03 -0.34067E-01 -0.64534E-02 265 0.302E-01 0.339E-02 RMM: 2 -0.260912152211E+03 -0.35876E-03 -0.47503E-03 276 0.726E-02 0.128E-02 RMM: 3 -0.260912169482E+03 -0.17271E-04 -0.31674E-04 276 0.187E-02 0.592E-03 RMM: 4 -0.260912169440E+03 0.41378E-07 -0.15634E-05 159 0.500E-03 203 T= 625. E= -.24771857E+03 F= -.26091217E+03 E0= -.26056072E+03 EK= 0.37961E+01 SP= 0.94E+01 SK= 0.92E-04 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260988162381E+03 -0.75993E-01 -0.83525E-02 270 0.325E-01 0.358E-02 RMM: 2 -0.260988482633E+03 -0.32025E-03 -0.47501E-03 283 0.775E-02 0.127E-02 RMM: 3 -0.260988498270E+03 -0.15637E-04 -0.29489E-04 282 0.192E-02 0.599E-03 RMM: 4 -0.260988498184E+03 0.85834E-07 -0.17021E-05 163 0.498E-03 204 T= 637. E= -.24771895E+03 F= -.26098850E+03 E0= -.26064498E+03 EK= 0.38723E+01 SP= 0.94E+01 SK= 0.17E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261098699387E+03 -0.11020E+00 -0.86962E-02 269 0.330E-01 0.345E-02 RMM: 2 -0.261099085352E+03 -0.38596E-03 -0.53815E-03 280 0.812E-02 0.123E-02 RMM: 3 -0.261099104074E+03 -0.18723E-04 -0.34067E-04 275 0.198E-02 0.605E-03 RMM: 4 -0.261099104016E+03 0.58568E-07 -0.19280E-05 163 0.524E-03 205 T= 656. E= -.24771941E+03 F= -.26109910E+03 E0= -.26076224E+03 EK= 0.39866E+01 SP= 0.94E+01 SK= 0.11E-02 Information: wavefunction orthogonal band 121 0.8924 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261234314063E+03 -0.13521E+00 -0.73307E-02 262 0.311E-01 0.327E-02 RMM: 2 -0.261234758148E+03 -0.44408E-03 -0.56514E-03 278 0.786E-02 0.129E-02 RMM: 3 -0.261234773099E+03 -0.14952E-04 -0.32983E-04 277 0.193E-02 0.730E-03 RMM: 4 -0.261234772436E+03 0.66354E-06 -0.19312E-05 161 0.507E-03 206 T= 680. E= -.24771999E+03 F= -.26123477E+03 E0= -.26090278E+03 EK= 0.41295E+01 SP= 0.94E+01 SK= 0.26E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261383889212E+03 -0.14912E+00 -0.93220E-02 266 0.325E-01 0.337E-02 RMM: 2 -0.261384331997E+03 -0.44278E-03 -0.59657E-03 278 0.821E-02 0.162E-02 RMM: 3 -0.261384354118E+03 -0.22121E-04 -0.41987E-04 278 0.210E-02 0.846E-03 RMM: 4 -0.261384352980E+03 0.11378E-05 -0.25467E-05 164 0.566E-03 207 T= 706. E= -.24772058E+03 F= -.26138435E+03 E0= -.26105506E+03 EK= 0.42895E+01 SP= 0.94E+01 SK= 0.42E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261534852204E+03 -0.15050E+00 -0.10214E-01 271 0.340E-01 0.344E-02 RMM: 2 -0.261535263726E+03 -0.41152E-03 -0.58148E-03 283 0.840E-02 0.170E-02 RMM: 3 -0.261535278986E+03 -0.15260E-04 -0.38645E-04 275 0.212E-02 0.878E-03 RMM: 4 -0.261535277901E+03 0.10848E-05 -0.26148E-05 167 0.595E-03 208 T= 733. E= -.24772119E+03 F= -.26153528E+03 E0= -.26120655E+03 EK= 0.44537E+01 SP= 0.94E+01 SK= 0.57E-02 Information: wavefunction orthogonal band 121 0.8986 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261673445221E+03 -0.13817E+00 -0.97819E-02 268 0.347E-01 0.341E-02 RMM: 2 -0.261673920769E+03 -0.47555E-03 -0.62515E-03 282 0.872E-02 0.165E-02 RMM: 3 -0.261673937598E+03 -0.16829E-04 -0.39589E-04 271 0.216E-02 0.983E-03 RMM: 4 -0.261673936745E+03 0.85288E-06 -0.23415E-05 166 0.580E-03 209 T= 758. E= -.24772209E+03 F= -.26167394E+03 E0= -.26134442E+03 EK= 0.46077E+01 SP= 0.93E+01 SK= 0.68E-02 Information: wavefunction orthogonal band 119 0.8769 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261783752280E+03 -0.10981E+00 -0.99587E-02 271 0.342E-01 0.338E-02 RMM: 2 -0.261784158012E+03 -0.40573E-03 -0.57513E-03 282 0.826E-02 0.180E-02 RMM: 3 -0.261784170918E+03 -0.12905E-04 -0.37563E-04 275 0.206E-02 0.110E-02 RMM: 4 -0.261784168468E+03 0.24499E-05 -0.31998E-05 167 0.622E-03 210 T= 779. E= -.24772338E+03 F= -.26178417E+03 E0= -.26145375E+03 EK= 0.47344E+01 SP= 0.93E+01 SK= 0.74E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261845991253E+03 -0.61820E-01 -0.12512E-01 272 0.361E-01 0.350E-02 RMM: 2 -0.261846427421E+03 -0.43617E-03 -0.63757E-03 290 0.882E-02 0.162E-02 RMM: 3 -0.261846445765E+03 -0.18344E-04 -0.39464E-04 278 0.204E-02 0.103E-02 RMM: 4 -0.261846444871E+03 0.89414E-06 -0.32889E-05 169 0.591E-03 211 T= 792. E= -.24772469E+03 F= -.26184644E+03 E0= -.26151590E+03 EK= 0.48140E+01 SP= 0.93E+01 SK= 0.75E-02 Information: wavefunction orthogonal band 120 0.8649 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261841095940E+03 0.53498E-02 -0.90173E-02 268 0.330E-01 0.346E-02 RMM: 2 -0.261841504299E+03 -0.40836E-03 -0.55588E-03 287 0.821E-02 0.215E-02 RMM: 3 -0.261841505141E+03 -0.84188E-06 -0.37348E-04 278 0.208E-02 0.977E-03 RMM: 4 -0.261841503377E+03 0.17640E-05 -0.29644E-05 170 0.606E-03 212 T= 795. E= -.24772563E+03 F= -.26184150E+03 E0= -.26151151E+03 EK= 0.48272E+01 SP= 0.93E+01 SK= 0.75E-02 Information: wavefunction orthogonal band 117 0.8915 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261757486918E+03 0.84018E-01 -0.64004E-02 267 0.306E-01 0.349E-02 RMM: 2 -0.261757890264E+03 -0.40335E-03 -0.52579E-03 283 0.766E-02 0.147E-02 RMM: 3 -0.261757900264E+03 -0.10000E-04 -0.31977E-04 276 0.191E-02 0.772E-03 RMM: 4 -0.261757899562E+03 0.70192E-06 -0.20531E-05 165 0.523E-03 213 T= 784. E= -.24772569E+03 F= -.26175790E+03 E0= -.26142818E+03 EK= 0.47625E+01 SP= 0.93E+01 SK= 0.76E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261600186043E+03 0.15771E+00 -0.71041E-02 264 0.314E-01 0.343E-02 RMM: 2 -0.261600547593E+03 -0.36155E-03 -0.49321E-03 282 0.787E-02 0.159E-02 RMM: 3 -0.261600560948E+03 -0.13355E-04 -0.34901E-04 279 0.200E-02 0.811E-03 RMM: 4 -0.261600559903E+03 0.10444E-05 -0.19142E-05 164 0.536E-03 214 T= 761. E= -.24772441E+03 F= -.26160056E+03 E0= -.26126946E+03 EK= 0.46253E+01 SP= 0.92E+01 SK= 0.81E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261393609822E+03 0.20695E+00 -0.86368E-02 262 0.337E-01 0.346E-02 RMM: 2 -0.261394130914E+03 -0.52109E-03 -0.64955E-03 280 0.870E-02 0.164E-02 RMM: 3 -0.261394144925E+03 -0.14011E-04 -0.39243E-04 280 0.216E-02 0.841E-03 RMM: 4 -0.261394144363E+03 0.56211E-06 -0.23885E-05 163 0.567E-03 215 T= 731. E= -.24772206E+03 F= -.26139414E+03 E0= -.26105902E+03 EK= 0.44405E+01 SP= 0.92E+01 SK= 0.94E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261177706949E+03 0.21644E+00 -0.96261E-02 266 0.354E-01 0.354E-02 RMM: 2 -0.261178250386E+03 -0.54344E-03 -0.66593E-03 279 0.905E-02 0.138E-02 RMM: 3 -0.261178275287E+03 -0.24901E-04 -0.41760E-04 283 0.222E-02 0.719E-03 RMM: 4 -0.261178275821E+03 -0.53394E-06 -0.29757E-05 168 0.589E-03 216 T= 699. E= -.24771938E+03 F= -.26117828E+03 E0= -.26083616E+03 EK= 0.42474E+01 SP= 0.92E+01 SK= 0.12E-01 Information: wavefunction orthogonal band 121 0.8875 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260997304976E+03 0.18097E+00 -0.69861E-02 264 0.323E-01 0.341E-02 RMM: 2 -0.260997741762E+03 -0.43679E-03 -0.54691E-03 279 0.796E-02 0.126E-02 RMM: 3 -0.260997763355E+03 -0.21593E-04 -0.36437E-04 275 0.199E-02 0.784E-03 RMM: 4 -0.260997762401E+03 0.95425E-06 -0.22566E-05 164 0.560E-03 217 T= 673. E= -.24771721E+03 F= -.26099776E+03 E0= -.26064585E+03 EK= 0.40908E+01 SP= 0.92E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260890626295E+03 0.10714E+00 -0.71791E-02 263 0.326E-01 0.346E-02 RMM: 2 -0.260891124387E+03 -0.49809E-03 -0.61173E-03 285 0.826E-02 0.150E-02 RMM: 3 -0.260891141558E+03 -0.17170E-04 -0.37377E-04 279 0.202E-02 0.768E-03 RMM: 4 -0.260891140812E+03 0.74522E-06 -0.23562E-05 169 0.561E-03 218 T= 660. E= -.24771590E+03 F= -.26089114E+03 E0= -.26052711E+03 EK= 0.40096E+01 SP= 0.91E+01 SK= 0.20E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260881807282E+03 0.93343E-02 -0.73414E-02 263 0.330E-01 0.357E-02 RMM: 2 -0.260882343423E+03 -0.53614E-03 -0.65051E-03 281 0.853E-02 0.135E-02 RMM: 3 -0.260882367957E+03 -0.24534E-04 -0.41867E-04 282 0.212E-02 0.816E-03 RMM: 4 -0.260882367247E+03 0.71000E-06 -0.23113E-05 167 0.548E-03 219 T= 663. E= -.24771566E+03 F= -.26088237E+03 E0= -.26050474E+03 EK= 0.40283E+01 SP= 0.91E+01 SK= 0.25E-01 Information: wavefunction orthogonal band 121 0.8670 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260976237394E+03 -0.93869E-01 -0.73260E-02 262 0.325E-01 0.369E-02 RMM: 2 -0.260976740049E+03 -0.50266E-03 -0.62759E-03 286 0.825E-02 0.167E-02 RMM: 3 -0.260976755696E+03 -0.15646E-04 -0.40628E-04 282 0.206E-02 0.855E-03 RMM: 4 -0.260976755188E+03 0.50732E-06 -0.25970E-05 170 0.554E-03 220 T= 684. E= -.24771670E+03 F= -.26097676E+03 E0= -.26058518E+03 EK= 0.41527E+01 SP= 0.91E+01 SK= 0.31E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261159320983E+03 -0.18257E+00 -0.89927E-02 268 0.339E-01 0.392E-02 RMM: 2 -0.261159726002E+03 -0.40502E-03 -0.59834E-03 287 0.839E-02 0.152E-02 RMM: 3 -0.261159747951E+03 -0.21949E-04 -0.40128E-04 276 0.201E-02 0.806E-03 RMM: 4 -0.261159747939E+03 0.11559E-07 -0.29698E-05 168 0.585E-03 221 T= 719. E= -.24771899E+03 F= -.26115975E+03 E0= -.26075520E+03 EK= 0.43687E+01 SP= 0.90E+01 SK= 0.36E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261396169057E+03 -0.23642E+00 -0.99702E-02 268 0.349E-01 0.378E-02 RMM: 2 -0.261396657618E+03 -0.48856E-03 -0.66256E-03 280 0.873E-02 0.126E-02 RMM: 3 -0.261396686051E+03 -0.28433E-04 -0.43839E-04 281 0.213E-02 0.711E-03 RMM: 4 -0.261396686434E+03 -0.38302E-06 -0.27712E-05 165 0.564E-03 222 T= 764. E= -.24772242E+03 F= -.26139669E+03 E0= -.26098131E+03 EK= 0.46417E+01 SP= 0.90E+01 SK= 0.39E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261634919811E+03 -0.23823E+00 -0.12516E-01 272 0.376E-01 0.362E-02 RMM: 2 -0.261635425612E+03 -0.50580E-03 -0.69799E-03 286 0.942E-02 0.172E-02 RMM: 3 -0.261635450588E+03 -0.24977E-04 -0.46185E-04 282 0.231E-02 0.922E-03 RMM: 4 -0.261635450402E+03 0.18642E-06 -0.34924E-05 169 0.645E-03 223 T= 810. E= -.24772628E+03 F= -.26163545E+03 E0= -.26121214E+03 EK= 0.49194E+01 SP= 0.90E+01 SK= 0.39E-01 Information: wavefunction orthogonal band 118 0.8941 Information: wavefunction orthogonal band 119 0.8784 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261816812973E+03 -0.18136E+00 -0.86217E-02 268 0.340E-01 0.352E-02 RMM: 2 -0.261817285397E+03 -0.47242E-03 -0.59555E-03 283 0.846E-02 0.194E-02 RMM: 3 -0.261817293871E+03 -0.84744E-05 -0.38581E-04 279 0.210E-02 0.105E-02 RMM: 4 -0.261817292506E+03 0.13655E-05 -0.30261E-05 167 0.587E-03 224 T= 847. E= -.24772943E+03 F= -.26181729E+03 E0= -.26138898E+03 EK= 0.51429E+01 SP= 0.89E+01 SK= 0.37E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261894846979E+03 -0.77553E-01 -0.72739E-02 260 0.334E-01 0.359E-02 RMM: 2 -0.261895339098E+03 -0.49212E-03 -0.59597E-03 279 0.840E-02 0.182E-02 RMM: 3 -0.261895353238E+03 -0.14140E-04 -0.36534E-04 276 0.209E-02 0.845E-03 RMM: 4 -0.261895353226E+03 0.12808E-07 -0.23687E-05 163 0.566E-03 225 T= 867. E= -.24773073E+03 F= -.26189535E+03 E0= -.26146460E+03 EK= 0.52643E+01 SP= 0.89E+01 SK= 0.34E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261851644588E+03 0.43709E-01 -0.77970E-02 264 0.340E-01 0.379E-02 RMM: 2 -0.261852115180E+03 -0.47059E-03 -0.60467E-03 280 0.851E-02 0.140E-02 RMM: 3 -0.261852139758E+03 -0.24578E-04 -0.39322E-04 274 0.206E-02 0.778E-03 RMM: 4 -0.261852139959E+03 -0.20057E-06 -0.27705E-05 163 0.559E-03 226 T= 867. E= -.24772960E+03 F= -.26185214E+03 E0= -.26142075E+03 EK= 0.52652E+01 SP= 0.88E+01 SK= 0.30E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261705215078E+03 0.14692E+00 -0.10327E-01 267 0.365E-01 0.372E-02 RMM: 2 -0.261705741027E+03 -0.52595E-03 -0.69172E-03 282 0.936E-02 0.154E-02 RMM: 3 -0.261705769596E+03 -0.28569E-04 -0.47085E-04 280 0.228E-02 0.812E-03 RMM: 4 -0.261705769769E+03 -0.17327E-06 -0.31525E-05 164 0.585E-03 227 T= 850. E= -.24772668E+03 F= -.26170577E+03 E0= -.26127487E+03 EK= 0.51619E+01 SP= 0.88E+01 SK= 0.27E-01 Information: wavefunction orthogonal band 121 0.8938 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261500596541E+03 0.20517E+00 -0.10630E-01 271 0.365E-01 0.346E-02 RMM: 2 -0.261501099678E+03 -0.50314E-03 -0.65147E-03 285 0.921E-02 0.165E-02 RMM: 3 -0.261501119467E+03 -0.19789E-04 -0.39742E-04 284 0.222E-02 0.781E-03 RMM: 4 -0.261501119475E+03 -0.81109E-08 -0.25320E-05 166 0.582E-03 228 T= 823. E= -.24772339E+03 F= -.26150112E+03 E0= -.26107139E+03 EK= 0.49979E+01 SP= 0.88E+01 SK= 0.25E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261290129122E+03 0.21099E+00 -0.11419E-01 271 0.373E-01 0.342E-02 RMM: 2 -0.261290671953E+03 -0.54283E-03 -0.69419E-03 286 0.965E-02 0.155E-02 RMM: 3 -0.261290688392E+03 -0.16439E-04 -0.41299E-04 279 0.225E-02 0.742E-03 RMM: 4 -0.261290688633E+03 -0.24105E-06 -0.28210E-05 164 0.585E-03 229 T= 794. E= -.24772069E+03 F= -.26129069E+03 E0= -.26086266E+03 EK= 0.48254E+01 SP= 0.87E+01 SK= 0.25E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261116940264E+03 0.17375E+00 -0.12341E-01 273 0.381E-01 0.369E-02 RMM: 2 -0.261117516722E+03 -0.57646E-03 -0.74227E-03 285 0.980E-02 0.172E-02 RMM: 3 -0.261117546214E+03 -0.29492E-04 -0.48965E-04 284 0.233E-02 0.100E-02 RMM: 4 -0.261117545968E+03 0.24541E-06 -0.34884E-05 170 0.618E-03 230 T= 772. E= -.24771914E+03 F= -.26111755E+03 E0= -.26069170E+03 EK= 0.46879E+01 SP= 0.87E+01 SK= 0.25E-01 Information: wavefunction orthogonal band 121 0.8634 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261006230133E+03 0.11132E+00 -0.11254E-01 267 0.373E-01 0.369E-02 RMM: 2 -0.261006851091E+03 -0.62096E-03 -0.77381E-03 279 0.976E-02 0.151E-02 RMM: 3 -0.261006887583E+03 -0.36492E-04 -0.53254E-04 278 0.237E-02 0.874E-03 RMM: 4 -0.261006887511E+03 0.72460E-07 -0.31755E-05 167 0.607E-03 231 T= 759. E= -.24771879E+03 F= -.26100689E+03 E0= -.26058366E+03 EK= 0.46115E+01 SP= 0.86E+01 SK= 0.27E-01 Information: wavefunction orthogonal band 118 0.8844 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260965124489E+03 0.41763E-01 -0.93840E-02 264 0.353E-01 0.360E-02 RMM: 2 -0.260965682168E+03 -0.55768E-03 -0.69519E-03 278 0.910E-02 0.162E-02 RMM: 3 -0.260965703878E+03 -0.21710E-04 -0.42348E-04 275 0.219E-02 0.949E-03 RMM: 4 -0.260965702719E+03 0.11591E-05 -0.26535E-05 165 0.597E-03 232 T= 758. E= -.24771944E+03 F= -.26096570E+03 E0= -.26054536E+03 EK= 0.46043E+01 SP= 0.86E+01 SK= 0.29E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260984560219E+03 -0.18856E-01 -0.10446E-01 267 0.363E-01 0.346E-02 RMM: 2 -0.260985036088E+03 -0.47587E-03 -0.63585E-03 282 0.909E-02 0.136E-02 RMM: 3 -0.260985058443E+03 -0.22354E-04 -0.36602E-04 276 0.211E-02 0.940E-03 RMM: 4 -0.260985057223E+03 0.12193E-05 -0.25076E-05 167 0.582E-03 233 T= 767. E= -.24772097E+03 F= -.26098506E+03 E0= -.26056781E+03 EK= 0.46580E+01 SP= 0.86E+01 SK= 0.30E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261043053316E+03 -0.57995E-01 -0.14143E-01 274 0.394E-01 0.351E-02 RMM: 2 -0.261043525843E+03 -0.47253E-03 -0.70339E-03 288 0.989E-02 0.136E-02 RMM: 3 -0.261043552834E+03 -0.26991E-04 -0.43734E-04 281 0.225E-02 0.693E-03 RMM: 4 -0.261043553067E+03 -0.23271E-06 -0.27306E-05 165 0.584E-03 234 T= 782. E= -.24772291E+03 F= -.26104355E+03 E0= -.26063013E+03 EK= 0.47519E+01 SP= 0.85E+01 SK= 0.31E-01 Information: wavefunction orthogonal band 121 0.8858 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261113223572E+03 -0.69671E-01 -0.13625E-01 272 0.386E-01 0.363E-02 RMM: 2 -0.261113665075E+03 -0.44150E-03 -0.69878E-03 289 0.961E-02 0.141E-02 RMM: 3 -0.261113694797E+03 -0.29722E-04 -0.46374E-04 279 0.219E-02 0.687E-03 RMM: 4 -0.261113694925E+03 -0.12749E-06 -0.28451E-05 170 0.586E-03 235 T= 800. E= -.24772462E+03 F= -.26111369E+03 E0= -.26070555E+03 EK= 0.48589E+01 SP= 0.85E+01 SK= 0.31E-01 Information: wavefunction orthogonal band 120 0.8933 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261170943336E+03 -0.57249E-01 -0.96594E-02 266 0.358E-01 0.381E-02 RMM: 2 -0.261171464875E+03 -0.52154E-03 -0.69518E-03 279 0.908E-02 0.174E-02 RMM: 3 -0.261171481921E+03 -0.17046E-04 -0.43865E-04 279 0.220E-02 0.895E-03 RMM: 4 -0.261171481010E+03 0.91123E-06 -0.24228E-05 164 0.578E-03 236 T= 816. E= -.24772579E+03 F= -.26117148E+03 E0= -.26077054E+03 EK= 0.49547E+01 SP= 0.85E+01 SK= 0.31E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261203785176E+03 -0.32303E-01 -0.12249E-01 267 0.384E-01 0.422E-02 RMM: 2 -0.261204255778E+03 -0.47060E-03 -0.71046E-03 284 0.965E-02 0.204E-02 RMM: 3 -0.261204272944E+03 -0.17166E-04 -0.49490E-04 287 0.243E-02 0.896E-03 RMM: 4 -0.261204271403E+03 0.15409E-05 -0.28436E-05 171 0.648E-03 237 T= 827. E= -.24772624E+03 F= -.26120427E+03 E0= -.26081231E+03 EK= 0.50263E+01 SP= 0.84E+01 SK= 0.29E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261209885186E+03 -0.56122E-02 -0.12857E-01 270 0.391E-01 0.404E-02 RMM: 2 -0.261210352652E+03 -0.46747E-03 -0.70654E-03 286 0.959E-02 0.139E-02 RMM: 3 -0.261210383352E+03 -0.30700E-04 -0.45456E-04 283 0.228E-02 0.975E-03 RMM: 4 -0.261210381054E+03 0.22985E-05 -0.24387E-05 165 0.608E-03 238 T= 835. E= -.24772634E+03 F= -.26121038E+03 E0= -.26082832E+03 EK= 0.50711E+01 SP= 0.84E+01 SK= 0.28E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261191546131E+03 0.18837E-01 -0.14390E-01 270 0.402E-01 0.380E-02 RMM: 2 -0.261192054257E+03 -0.50813E-03 -0.74840E-03 287 0.992E-02 0.165E-02 RMM: 3 -0.261192081089E+03 -0.26832E-04 -0.48583E-04 282 0.236E-02 0.886E-03 RMM: 4 -0.261192080092E+03 0.99646E-06 -0.25911E-05 167 0.622E-03 239 T= 838. E= -.24772671E+03 F= -.26119208E+03 E0= -.26081960E+03 EK= 0.50901E+01 SP= 0.83E+01 SK= 0.26E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261149604024E+03 0.42477E-01 -0.19547E-01 273 0.444E-01 0.386E-02 RMM: 2 -0.261150223006E+03 -0.61898E-03 -0.94539E-03 288 0.112E-01 0.153E-02 RMM: 3 -0.261150254819E+03 -0.31813E-04 -0.54876E-04 287 0.259E-02 0.776E-03 RMM: 4 -0.261150254743E+03 0.76465E-07 -0.33189E-05 172 0.671E-03 240 T= 837. E= -.24772697E+03 F= -.26115025E+03 E0= -.26078586E+03 EK= 0.50844E+01 SP= 0.83E+01 SK= 0.24E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261086852671E+03 0.63402E-01 -0.26673E-01 275 0.497E-01 0.424E-02 RMM: 2 -0.261087579162E+03 -0.72649E-03 -0.11804E-02 287 0.127E-01 0.193E-02 RMM: 3 -0.261087614092E+03 -0.34929E-04 -0.67142E-04 283 0.290E-02 0.926E-03 RMM: 4 -0.261087613994E+03 0.98168E-07 -0.45146E-05 177 0.777E-03 241 T= 832. E= -.24772658E+03 F= -.26108761E+03 E0= -.26072908E+03 EK= 0.50571E+01 SP= 0.83E+01 SK= 0.22E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261014666174E+03 0.72948E-01 -0.30540E-01 274 0.526E-01 0.458E-02 RMM: 2 -0.261015528716E+03 -0.86254E-03 -0.14003E-02 290 0.134E-01 0.222E-02 RMM: 3 -0.261015581944E+03 -0.53228E-04 -0.90630E-04 283 0.318E-02 0.122E-02 RMM: 4 -0.261015579724E+03 0.22200E-05 -0.62627E-05 190 0.872E-03 242 T= 826. E= -.24772548E+03 F= -.26101558E+03 E0= -.26066052E+03 EK= 0.50197E+01 SP= 0.82E+01 SK= 0.21E-01 Information: wavefunction orthogonal band 119 0.8251 Information: wavefunction orthogonal band 121 0.8944 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260955011267E+03 0.60571E-01 -0.19605E-01 274 0.446E-01 0.463E-02 RMM: 2 -0.260955558772E+03 -0.54751E-03 -0.92179E-03 288 0.108E-01 0.272E-02 RMM: 3 -0.260955570728E+03 -0.11956E-04 -0.61721E-04 284 0.270E-02 0.149E-02 RMM: 4 -0.260955565356E+03 0.53716E-05 -0.50445E-05 177 0.797E-03 243 T= 822. E= -.24772449E+03 F= -.26095557E+03 E0= -.26060178E+03 EK= 0.49930E+01 SP= 0.82E+01 SK= 0.20E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260926554342E+03 0.29016E-01 -0.13830E-01 266 0.405E-01 0.447E-02 RMM: 2 -0.260927141348E+03 -0.58701E-03 -0.85733E-03 282 0.101E-01 0.183E-02 RMM: 3 -0.260927168629E+03 -0.27281E-04 -0.56286E-04 286 0.251E-02 0.112E-02 RMM: 4 -0.260927166554E+03 0.20755E-05 -0.38908E-05 170 0.664E-03 244 T= 822. E= -.24772468E+03 F= -.26092717E+03 E0= -.26057264E+03 EK= 0.49958E+01 SP= 0.82E+01 SK= 0.19E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260929372256E+03 -0.22036E-02 -0.13440E-01 269 0.393E-01 0.408E-02 RMM: 2 -0.260929928386E+03 -0.55613E-03 -0.83047E-03 285 0.987E-02 0.211E-02 RMM: 3 -0.260929944545E+03 -0.16159E-04 -0.51473E-04 280 0.240E-02 0.133E-02 RMM: 4 -0.260929939358E+03 0.51867E-05 -0.41795E-05 169 0.740E-03 245 T= 828. E= -.24772650E+03 F= -.26092994E+03 E0= -.26057241E+03 EK= 0.50273E+01 SP= 0.82E+01 SK= 0.18E-01 Information: wavefunction orthogonal band 121 0.8930 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260936020417E+03 -0.60759E-02 -0.13646E-01 270 0.392E-01 0.388E-02 RMM: 2 -0.260936564646E+03 -0.54423E-03 -0.78528E-03 286 0.970E-02 0.182E-02 RMM: 3 -0.260936585068E+03 -0.20422E-04 -0.48395E-04 283 0.233E-02 0.102E-02 RMM: 4 -0.260936583959E+03 0.11086E-05 -0.41734E-05 172 0.643E-03 246 T= 833. E= -.24772909E+03 F= -.26093658E+03 E0= -.26057347E+03 EK= 0.50611E+01 SP= 0.81E+01 SK= 0.16E-01 Information: wavefunction orthogonal band 117 0.8847 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260907726989E+03 0.28858E-01 -0.82963E-02 261 0.352E-01 0.389E-02 RMM: 2 -0.260908261532E+03 -0.53454E-03 -0.65093E-03 276 0.850E-02 0.206E-02 RMM: 3 -0.260908271107E+03 -0.95751E-05 -0.44997E-04 278 0.220E-02 0.918E-03 RMM: 4 -0.260908270701E+03 0.40620E-06 -0.32007E-05 167 0.590E-03 247 T= 833. E= -.24773079E+03 F= -.26090827E+03 E0= -.26053719E+03 EK= 0.50598E+01 SP= 0.81E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260820020041E+03 0.88251E-01 -0.65841E-02 257 0.343E-01 0.409E-02 RMM: 2 -0.260820548347E+03 -0.52831E-03 -0.62640E-03 272 0.808E-02 0.168E-02 RMM: 3 -0.260820569420E+03 -0.21073E-04 -0.43606E-04 277 0.211E-02 0.836E-03 RMM: 4 -0.260820568807E+03 0.61281E-06 -0.23887E-05 164 0.557E-03 248 T= 823. E= -.24773037E+03 F= -.26082057E+03 E0= -.26044022E+03 EK= 0.49999E+01 SP= 0.81E+01 SK= 0.14E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260679858648E+03 0.14071E+00 -0.71092E-02 259 0.349E-01 0.415E-02 RMM: 2 -0.260680417922E+03 -0.55927E-03 -0.65780E-03 281 0.833E-02 0.209E-02 RMM: 3 -0.260680428393E+03 -0.10471E-04 -0.43433E-04 274 0.212E-02 0.102E-02 RMM: 4 -0.260680425920E+03 0.24735E-05 -0.27165E-05 166 0.611E-03 249 T= 805. E= -.24772799E+03 F= -.26068043E+03 E0= -.26029156E+03 EK= 0.48881E+01 SP= 0.81E+01 SK= 0.13E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260522636854E+03 0.15779E+00 -0.90923E-02 265 0.370E-01 0.419E-02 RMM: 2 -0.260523196066E+03 -0.55921E-03 -0.71627E-03 281 0.906E-02 0.151E-02 RMM: 3 -0.260523221313E+03 -0.25247E-04 -0.47656E-04 282 0.223E-02 0.700E-03 RMM: 4 -0.260523221790E+03 -0.47708E-06 -0.30326E-05 169 0.575E-03 250 T= 783. E= -.24772483E+03 F= -.26052322E+03 E0= -.26012863E+03 EK= 0.47591E+01 SP= 0.80E+01 SK= 0.13E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260395544443E+03 0.12768E+00 -0.12858E-01 269 0.401E-01 0.431E-02 RMM: 2 -0.260396060145E+03 -0.51570E-03 -0.72939E-03 286 0.997E-02 0.174E-02 RMM: 3 -0.260396082338E+03 -0.22193E-04 -0.44832E-04 281 0.231E-02 0.993E-03 RMM: 4 -0.260396079921E+03 0.24170E-05 -0.33582E-05 172 0.681E-03 251 T= 767. E= -.24772228E+03 F= -.26039608E+03 E0= -.25999956E+03 EK= 0.46591E+01 SP= 0.80E+01 SK= 0.14E-01 Information: wavefunction orthogonal band 120 0.8677 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260336677278E+03 0.59405E-01 -0.13269E-01 272 0.397E-01 0.424E-02 RMM: 2 -0.260337204824E+03 -0.52755E-03 -0.72888E-03 287 0.977E-02 0.140E-02 RMM: 3 -0.260337233466E+03 -0.28642E-04 -0.45667E-04 278 0.229E-02 0.729E-03 RMM: 4 -0.260337233577E+03 -0.11140E-06 -0.27407E-05 169 0.592E-03 252 T= 761. E= -.24772136E+03 F= -.26033723E+03 E0= -.25994235E+03 EK= 0.46263E+01 SP= 0.80E+01 SK= 0.15E-01 Information: wavefunction orthogonal band 118 0.8860 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260360653342E+03 -0.23420E-01 -0.91518E-02 264 0.356E-01 0.402E-02 RMM: 2 -0.260361214326E+03 -0.56098E-03 -0.70768E-03 280 0.880E-02 0.160E-02 RMM: 3 -0.260361232649E+03 -0.18322E-04 -0.43925E-04 285 0.222E-02 0.827E-03 RMM: 4 -0.260361232567E+03 0.81590E-07 -0.30057E-05 169 0.573E-03 253 T= 770. E= -.24772237E+03 F= -.26036123E+03 E0= -.25997058E+03 EK= 0.46753E+01 SP= 0.79E+01 SK= 0.16E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260454935207E+03 -0.93703E-01 -0.94231E-02 263 0.358E-01 0.401E-02 RMM: 2 -0.260455442023E+03 -0.50682E-03 -0.65567E-03 278 0.878E-02 0.212E-02 RMM: 3 -0.260455451575E+03 -0.95525E-05 -0.44096E-04 284 0.226E-02 0.105E-02 RMM: 4 -0.260455448499E+03 0.30765E-05 -0.31233E-05 170 0.660E-03 254 T= 789. E= -.24772462E+03 F= -.26045545E+03 E0= -.26007051E+03 EK= 0.47945E+01 SP= 0.79E+01 SK= 0.16E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260587331013E+03 -0.13188E+00 -0.10937E-01 265 0.379E-01 0.405E-02 RMM: 2 -0.260587839652E+03 -0.50864E-03 -0.67536E-03 283 0.922E-02 0.172E-02 RMM: 3 -0.260587857670E+03 -0.18018E-04 -0.39818E-04 280 0.221E-02 0.961E-03 RMM: 4 -0.260587855782E+03 0.18883E-05 -0.22649E-05 166 0.590E-03 255 T= 815. E= -.24772715E+03 F= -.26058786E+03 E0= -.26020914E+03 EK= 0.49526E+01 SP= 0.79E+01 SK= 0.16E-01 Information: wavefunction orthogonal band 121 0.8922 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260719627176E+03 -0.13177E+00 -0.93412E-02 261 0.373E-01 0.408E-02 RMM: 2 -0.260720204828E+03 -0.57765E-03 -0.70277E-03 276 0.905E-02 0.182E-02 RMM: 3 -0.260720219462E+03 -0.14634E-04 -0.40698E-04 283 0.219E-02 0.102E-02 RMM: 4 -0.260720217441E+03 0.20212E-05 -0.22215E-05 163 0.566E-03 256 T= 841. E= -.24772938E+03 F= -.26072022E+03 E0= -.26034728E+03 EK= 0.51112E+01 SP= 0.79E+01 SK= 0.15E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260817988967E+03 -0.97770E-01 -0.91880E-02 262 0.374E-01 0.400E-02 RMM: 2 -0.260818577457E+03 -0.58849E-03 -0.71575E-03 275 0.925E-02 0.179E-02 RMM: 3 -0.260818600162E+03 -0.22704E-04 -0.46247E-04 290 0.230E-02 0.899E-03 RMM: 4 -0.260818599354E+03 0.80794E-06 -0.20793E-05 165 0.538E-03 257 T= 862. E= -.24773104E+03 F= -.26081860E+03 E0= -.26045014E+03 EK= 0.52358E+01 SP= 0.78E+01 SK= 0.13E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260858523985E+03 -0.39924E-01 -0.88322E-02 266 0.361E-01 0.403E-02 RMM: 2 -0.260858993307E+03 -0.46932E-03 -0.61842E-03 280 0.870E-02 0.127E-02 RMM: 3 -0.260859020294E+03 -0.26987E-04 -0.38959E-04 282 0.211E-02 0.888E-03 RMM: 4 -0.260859018900E+03 0.13934E-05 -0.22998E-05 167 0.580E-03 258 T= 873. E= -.24773180E+03 F= -.26085902E+03 E0= -.26049319E+03 EK= 0.53016E+01 SP= 0.78E+01 SK= 0.11E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260831221124E+03 0.27799E-01 -0.93578E-02 264 0.361E-01 0.415E-02 RMM: 2 -0.260831731171E+03 -0.51005E-03 -0.67597E-03 278 0.884E-02 0.153E-02 RMM: 3 -0.260831757345E+03 -0.26174E-04 -0.45597E-04 282 0.218E-02 0.902E-03 RMM: 4 -0.260831756330E+03 0.10148E-05 -0.23873E-05 165 0.560E-03 259 T= 872. E= -.24773140E+03 F= -.26083176E+03 E0= -.26046720E+03 EK= 0.52985E+01 SP= 0.78E+01 SK= 0.87E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260745161027E+03 0.86596E-01 -0.11226E-01 267 0.390E-01 0.436E-02 RMM: 2 -0.260745684092E+03 -0.52307E-03 -0.72793E-03 280 0.963E-02 0.170E-02 RMM: 3 -0.260745707359E+03 -0.23266E-04 -0.49616E-04 288 0.235E-02 0.780E-03 RMM: 4 -0.260745707063E+03 0.29593E-06 -0.27555E-05 168 0.595E-03 260 T= 862. E= -.24772962E+03 F= -.26074571E+03 E0= -.26038217E+03 EK= 0.52353E+01 SP= 0.78E+01 SK= 0.69E-02 Information: wavefunction orthogonal band 121 0.8985 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260629881857E+03 0.11583E+00 -0.11187E-01 260 0.401E-01 0.461E-02 RMM: 2 -0.260630566854E+03 -0.68500E-03 -0.85616E-03 281 0.102E-01 0.189E-02 RMM: 3 -0.260630583948E+03 -0.17094E-04 -0.48527E-04 284 0.244E-02 0.942E-03 RMM: 4 -0.260630583701E+03 0.24732E-06 -0.30577E-05 169 0.656E-03 261 T= 846. E= -.24772692E+03 F= -.26063058E+03 E0= -.26026868E+03 EK= 0.51414E+01 SP= 0.78E+01 SK= 0.56E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260529783428E+03 0.10080E+00 -0.11147E-01 263 0.402E-01 0.485E-02 RMM: 2 -0.260530421883E+03 -0.63846E-03 -0.83845E-03 285 0.102E-01 0.189E-02 RMM: 3 -0.260530443176E+03 -0.21293E-04 -0.49581E-04 285 0.241E-02 0.104E-02 RMM: 4 -0.260530440899E+03 0.22773E-05 -0.32147E-05 168 0.671E-03 262 T= 833. E= -.24772432E+03 F= -.26053044E+03 E0= -.26017083E+03 EK= 0.50604E+01 SP= 0.77E+01 SK= 0.47E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260485995550E+03 0.44448E-01 -0.11656E-01 266 0.401E-01 0.470E-02 RMM: 2 -0.260486636743E+03 -0.64119E-03 -0.84605E-03 287 0.101E-01 0.190E-02 RMM: 3 -0.260486654402E+03 -0.17659E-04 -0.49420E-04 282 0.235E-02 0.110E-02 RMM: 4 -0.260486651916E+03 0.24862E-05 -0.32634E-05 172 0.665E-03 263 T= 828. E= -.24772315E+03 F= -.26048665E+03 E0= -.26012947E+03 EK= 0.50329E+01 SP= 0.77E+01 SK= 0.41E-02 Information: wavefunction orthogonal band 121 0.8806 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260517538604E+03 -0.30884E-01 -0.11663E-01 272 0.392E-01 0.446E-02 RMM: 2 -0.260518073038E+03 -0.53443E-03 -0.73953E-03 283 0.961E-02 0.197E-02 RMM: 3 -0.260518094186E+03 -0.21149E-04 -0.49444E-04 285 0.235E-02 0.945E-03 RMM: 4 -0.260518093027E+03 0.11594E-05 -0.30130E-05 172 0.622E-03 264 T= 836. E= -.24772394E+03 F= -.26051809E+03 E0= -.26016271E+03 EK= 0.50777E+01 SP= 0.77E+01 SK= 0.35E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260613202768E+03 -0.95109E-01 -0.12919E-01 268 0.403E-01 0.435E-02 RMM: 2 -0.260613830904E+03 -0.62814E-03 -0.82399E-03 282 0.994E-02 0.172E-02 RMM: 3 -0.260613866601E+03 -0.35697E-04 -0.57130E-04 286 0.246E-02 0.852E-03 RMM: 4 -0.260613866251E+03 0.35018E-06 -0.31584E-05 170 0.620E-03 265 T= 853. E= -.24772603E+03 F= -.26061387E+03 E0= -.26025910E+03 EK= 0.51843E+01 SP= 0.77E+01 SK= 0.27E-02 Information: wavefunction orthogonal band 118 0.8945 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260742854316E+03 -0.12899E+00 -0.97780E-02 263 0.387E-01 0.451E-02 RMM: 2 -0.260743495029E+03 -0.64071E-03 -0.80254E-03 278 0.957E-02 0.169E-02 RMM: 3 -0.260743521605E+03 -0.26576E-04 -0.51918E-04 287 0.242E-02 0.102E-02 RMM: 4 -0.260743519743E+03 0.18628E-05 -0.33007E-05 167 0.636E-03 266 T= 876. E= -.24772835E+03 F= -.26074352E+03 E0= -.26038826E+03 EK= 0.53229E+01 SP= 0.77E+01 SK= 0.18E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260872777890E+03 -0.12926E+00 -0.96812E-02 259 0.388E-01 0.457E-02 RMM: 2 -0.260873404330E+03 -0.62644E-03 -0.80396E-03 278 0.958E-02 0.157E-02 RMM: 3 -0.260873436555E+03 -0.32225E-04 -0.53112E-04 282 0.236E-02 0.101E-02 RMM: 4 -0.260873434626E+03 0.19290E-05 -0.28389E-05 166 0.613E-03 267 T= 899. E= -.24773004E+03 F= -.26087343E+03 E0= -.26051702E+03 EK= 0.54600E+01 SP= 0.77E+01 SK= 0.89E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260979151369E+03 -0.10571E+00 -0.11378E-01 265 0.400E-01 0.452E-02 RMM: 2 -0.260979825734E+03 -0.67437E-03 -0.88135E-03 283 0.101E-01 0.187E-02 RMM: 3 -0.260979852856E+03 -0.27122E-04 -0.56468E-04 282 0.249E-02 0.997E-03 RMM: 4 -0.260979852063E+03 0.79349E-06 -0.38915E-05 165 0.640E-03 268 T= 917. E= -.24773056E+03 F= -.26097985E+03 E0= -.26062221E+03 EK= 0.55714E+01 SP= 0.77E+01 SK= 0.20E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261054392561E+03 -0.74540E-01 -0.14028E-01 266 0.423E-01 0.442E-02 RMM: 2 -0.261055122819E+03 -0.73026E-03 -0.96452E-03 284 0.108E-01 0.184E-02 RMM: 3 -0.261055158627E+03 -0.35807E-04 -0.63975E-04 285 0.267E-02 0.961E-03 RMM: 4 -0.261055158146E+03 0.48054E-06 -0.39807E-05 167 0.664E-03 269 T= 930. E= -.24773007E+03 F= -.26105516E+03 E0= -.26069690E+03 EK= 0.56485E+01 SP= 0.77E+01 SK= 0.14E-04 Information: wavefunction orthogonal band 120 0.8645 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261105098835E+03 -0.49940E-01 -0.15716E-01 267 0.438E-01 0.429E-02 RMM: 2 -0.261105858506E+03 -0.75967E-03 -0.97126E-03 282 0.112E-01 0.179E-02 RMM: 3 -0.261105898356E+03 -0.39850E-04 -0.64316E-04 281 0.269E-02 0.984E-03 RMM: 4 -0.261105898087E+03 0.26874E-06 -0.36315E-05 167 0.674E-03 270 T= 938. E= -.24772921E+03 F= -.26110590E+03 E0= -.26074796E+03 EK= 0.56967E+01 SP= 0.77E+01 SK= 0.53E-03 Information: wavefunction orthogonal band 119 0.8765 Information: wavefunction orthogonal band 121 0.8792 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261143574463E+03 -0.37676E-01 -0.10315E-01 263 0.374E-01 0.403E-02 RMM: 2 -0.261144212445E+03 -0.63798E-03 -0.79642E-03 283 0.950E-02 0.186E-02 RMM: 3 -0.261144239689E+03 -0.27244E-04 -0.56104E-04 275 0.239E-02 0.978E-03 RMM: 4 -0.261144238721E+03 0.96819E-06 -0.35100E-05 168 0.636E-03 271 T= 943. E= -.24772874E+03 F= -.26114424E+03 E0= -.26078777E+03 EK= 0.57269E+01 SP= 0.77E+01 SK= 0.19E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261176860759E+03 -0.32621E-01 -0.84538E-02 261 0.355E-01 0.384E-02 RMM: 2 -0.261177398248E+03 -0.53749E-03 -0.66773E-03 281 0.869E-02 0.203E-02 RMM: 3 -0.261177413508E+03 -0.15261E-04 -0.45487E-04 279 0.218E-02 0.116E-02 RMM: 4 -0.261177411372E+03 0.21358E-05 -0.35304E-05 168 0.615E-03 272 T= 946. E= -.24772874E+03 F= -.26117741E+03 E0= -.26082364E+03 EK= 0.57462E+01 SP= 0.77E+01 SK= 0.41E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261203580039E+03 -0.26167E-01 -0.84987E-02 262 0.361E-01 0.410E-02 RMM: 2 -0.261204113555E+03 -0.53352E-03 -0.68618E-03 277 0.875E-02 0.185E-02 RMM: 3 -0.261204137605E+03 -0.24050E-04 -0.47888E-04 281 0.226E-02 0.968E-03 RMM: 4 -0.261204136729E+03 0.87579E-06 -0.30670E-05 163 0.584E-03 273 T= 947. E= -.24772895E+03 F= -.26120414E+03 E0= -.26085436E+03 EK= 0.57534E+01 SP= 0.77E+01 SK= 0.72E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261218087153E+03 -0.13950E-01 -0.10342E-01 266 0.394E-01 0.462E-02 RMM: 2 -0.261218623105E+03 -0.53595E-03 -0.74445E-03 280 0.940E-02 0.177E-02 RMM: 3 -0.261218647013E+03 -0.23908E-04 -0.49270E-04 279 0.233E-02 0.847E-03 RMM: 4 -0.261218647235E+03 -0.22204E-06 -0.34550E-05 168 0.617E-03 274 T= 945. E= -.24772930E+03 F= -.26121865E+03 E0= -.26087425E+03 EK= 0.57429E+01 SP= 0.77E+01 SK= 0.11E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261212293037E+03 0.63540E-02 -0.11199E-01 264 0.404E-01 0.446E-02 RMM: 2 -0.261212918767E+03 -0.62573E-03 -0.81227E-03 281 0.978E-02 0.164E-02 RMM: 3 -0.261212948096E+03 -0.29329E-04 -0.50561E-04 286 0.241E-02 0.805E-03 RMM: 4 -0.261212948029E+03 0.67555E-07 -0.32873E-05 166 0.641E-03 275 T= 939. E= -.24773005E+03 F= -.26121295E+03 E0= -.26087549E+03 EK= 0.57064E+01 SP= 0.78E+01 SK= 0.16E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261173869590E+03 0.39079E-01 -0.11750E-01 264 0.398E-01 0.397E-02 RMM: 2 -0.261174506909E+03 -0.63732E-03 -0.80019E-03 280 0.987E-02 0.137E-02 RMM: 3 -0.261174544605E+03 -0.37697E-04 -0.53047E-04 286 0.239E-02 0.728E-03 RMM: 4 -0.261174544795E+03 -0.18918E-06 -0.26814E-05 165 0.565E-03 276 T= 927. E= -.24773094E+03 F= -.26117454E+03 E0= -.26084571E+03 EK= 0.56322E+01 SP= 0.78E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261090235061E+03 0.84310E-01 -0.13288E-01 267 0.400E-01 0.383E-02 RMM: 2 -0.261090843701E+03 -0.60864E-03 -0.79833E-03 283 0.100E-01 0.172E-02 RMM: 3 -0.261090874437E+03 -0.30736E-04 -0.53349E-04 281 0.245E-02 0.819E-03 RMM: 4 -0.261090874651E+03 -0.21414E-06 -0.35450E-05 169 0.653E-03 277 T= 907. E= -.24773071E+03 F= -.26109087E+03 E0= -.26077217E+03 EK= 0.55099E+01 SP= 0.78E+01 SK= 0.26E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260966113349E+03 0.12476E+00 -0.15194E-01 268 0.428E-01 0.465E-02 RMM: 2 -0.260966730282E+03 -0.61693E-03 -0.91420E-03 287 0.107E-01 0.218E-02 RMM: 3 -0.260966760888E+03 -0.30605E-04 -0.64052E-04 286 0.266E-02 0.990E-03 RMM: 4 -0.260966759634E+03 0.12539E-05 -0.36734E-05 178 0.700E-03 278 T= 880. E= -.24772817E+03 F= -.26096676E+03 E0= -.26065906E+03 EK= 0.53467E+01 SP= 0.79E+01 SK= 0.31E-01 Information: wavefunction orthogonal band 121 0.8443 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260838026041E+03 0.12873E+00 -0.13401E-01 266 0.434E-01 0.532E-02 RMM: 2 -0.260838766208E+03 -0.74017E-03 -0.99146E-03 282 0.109E-01 0.218E-02 RMM: 3 -0.260838792960E+03 -0.26752E-04 -0.64725E-04 286 0.280E-02 0.118E-02 RMM: 4 -0.260838791019E+03 0.19412E-05 -0.38868E-05 179 0.748E-03 279 T= 853. E= -.24772440E+03 F= -.26083879E+03 E0= -.26054204E+03 EK= 0.51794E+01 SP= 0.79E+01 SK= 0.35E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260758416236E+03 0.80377E-01 -0.13773E-01 267 0.431E-01 0.491E-02 RMM: 2 -0.260759173857E+03 -0.75762E-03 -0.99513E-03 283 0.109E-01 0.160E-02 RMM: 3 -0.260759211990E+03 -0.38133E-04 -0.62522E-04 291 0.278E-02 0.107E-02 RMM: 4 -0.260759210872E+03 0.11177E-05 -0.35755E-05 178 0.713E-03 280 T= 833. E= -.24772224E+03 F= -.26075921E+03 E0= -.26047238E+03 EK= 0.50583E+01 SP= 0.79E+01 SK= 0.37E-01 Information: wavefunction orthogonal band 120 0.8978 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260754143778E+03 0.50682E-02 -0.92632E-02 266 0.356E-01 0.360E-02 RMM: 2 -0.260754748209E+03 -0.60443E-03 -0.71912E-03 288 0.896E-02 0.191E-02 RMM: 3 -0.260754765027E+03 -0.16819E-04 -0.42809E-04 284 0.221E-02 0.119E-02 RMM: 4 -0.260754762014E+03 0.30138E-05 -0.28793E-05 173 0.629E-03 281 T= 824. E= -.24772336E+03 F= -.26075476E+03 E0= -.26047598E+03 EK= 0.50085E+01 SP= 0.80E+01 SK= 0.39E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260803381194E+03 -0.48616E-01 -0.87489E-02 267 0.345E-01 0.377E-02 RMM: 2 -0.260803930177E+03 -0.54898E-03 -0.67210E-03 283 0.885E-02 0.193E-02 RMM: 3 -0.260803952299E+03 -0.22122E-04 -0.47883E-04 288 0.231E-02 0.986E-03 RMM: 4 -0.260803951129E+03 0.11698E-05 -0.29646E-05 173 0.621E-03 282 T= 825. E= -.24772668E+03 F= -.26080395E+03 E0= -.26053080E+03 EK= 0.50094E+01 SP= 0.80E+01 SK= 0.40E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260858334563E+03 -0.54382E-01 -0.96884E-02 261 0.375E-01 0.443E-02 RMM: 2 -0.260859064306E+03 -0.72974E-03 -0.88292E-03 277 0.965E-02 0.142E-02 RMM: 3 -0.260859100238E+03 -0.35933E-04 -0.55681E-04 287 0.245E-02 0.902E-03 RMM: 4 -0.260859098769E+03 0.14691E-05 -0.26116E-05 172 0.624E-03 283 T= 826. E= -.24772918E+03 F= -.26085910E+03 E0= -.26058897E+03 EK= 0.50159E+01 SP= 0.81E+01 SK= 0.42E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260882778289E+03 -0.23678E-01 -0.13482E-01 267 0.412E-01 0.464E-02 RMM: 2 -0.260883441427E+03 -0.66314E-03 -0.88285E-03 283 0.103E-01 0.184E-02 RMM: 3 -0.260883471143E+03 -0.29715E-04 -0.57716E-04 291 0.262E-02 0.115E-02 RMM: 4 -0.260883468855E+03 0.22876E-05 -0.32782E-05 176 0.685E-03 284 T= 822. E= -.24772925E+03 F= -.26088347E+03 E0= -.26061398E+03 EK= 0.49933E+01 SP= 0.81E+01 SK= 0.44E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260868041421E+03 0.15430E-01 -0.17280E-01 270 0.431E-01 0.439E-02 RMM: 2 -0.260868714048E+03 -0.67263E-03 -0.96763E-03 286 0.108E-01 0.176E-02 RMM: 3 -0.260868748427E+03 -0.34379E-04 -0.59738E-04 291 0.265E-02 0.961E-03 RMM: 4 -0.260868747744E+03 0.68313E-06 -0.34477E-05 175 0.664E-03 285 T= 812. E= -.24772785E+03 F= -.26086875E+03 E0= -.26059792E+03 EK= 0.49325E+01 SP= 0.82E+01 SK= 0.45E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260829504431E+03 0.39244E-01 -0.20932E-01 276 0.467E-01 0.416E-02 RMM: 2 -0.260830258772E+03 -0.75434E-03 -0.10996E-02 292 0.121E-01 0.201E-02 RMM: 3 -0.260830304143E+03 -0.45371E-04 -0.74916E-04 296 0.295E-02 0.111E-02 RMM: 4 -0.260830302417E+03 0.17257E-05 -0.44056E-05 183 0.780E-03 286 T= 798. E= -.24772584E+03 F= -.26083030E+03 E0= -.26055654E+03 EK= 0.48489E+01 SP= 0.82E+01 SK= 0.46E-01 Information: wavefunction orthogonal band 121 0.8918 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260794311238E+03 0.35993E-01 -0.18847E-01 274 0.454E-01 0.412E-02 RMM: 2 -0.260795131100E+03 -0.81986E-03 -0.10853E-02 290 0.119E-01 0.215E-02 RMM: 3 -0.260795160487E+03 -0.29387E-04 -0.63700E-04 294 0.277E-02 0.976E-03 RMM: 4 -0.260795161011E+03 -0.52369E-06 -0.37854E-05 184 0.703E-03 287 T= 785. E= -.24772397E+03 F= -.26079516E+03 E0= -.26051707E+03 EK= 0.47692E+01 SP= 0.83E+01 SK= 0.45E-01 Information: wavefunction orthogonal band 117 0.8944 Information: wavefunction orthogonal band 120 0.8699 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260790236619E+03 0.49239E-02 -0.12307E-01 266 0.382E-01 0.395E-02 RMM: 2 -0.260790752632E+03 -0.51601E-03 -0.72481E-03 287 0.941E-02 0.197E-02 RMM: 3 -0.260790769016E+03 -0.16384E-04 -0.43614E-04 284 0.226E-02 0.118E-02 RMM: 4 -0.260790765598E+03 0.34178E-05 -0.25336E-05 168 0.633E-03 288 T= 777. E= -.24772304E+03 F= -.26079077E+03 E0= -.26050703E+03 EK= 0.47202E+01 SP= 0.83E+01 SK= 0.45E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260834015496E+03 -0.43246E-01 -0.11814E-01 269 0.380E-01 0.389E-02 RMM: 2 -0.260834556886E+03 -0.54139E-03 -0.71788E-03 283 0.947E-02 0.169E-02 RMM: 3 -0.260834582340E+03 -0.25454E-04 -0.47010E-04 289 0.236E-02 0.837E-03 RMM: 4 -0.260834581874E+03 0.46595E-06 -0.21952E-05 165 0.590E-03 289 T= 777. E= -.24772310E+03 F= -.26083458E+03 E0= -.26054411E+03 EK= 0.47192E+01 SP= 0.83E+01 SK= 0.43E-01 Information: wavefunction orthogonal band 118 0.8826 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260927064653E+03 -0.92482E-01 -0.82481E-02 266 0.343E-01 0.378E-02 RMM: 2 -0.260927565026E+03 -0.50037E-03 -0.62104E-03 279 0.845E-02 0.228E-02 RMM: 3 -0.260927577264E+03 -0.12238E-04 -0.43004E-04 284 0.220E-02 0.143E-02 RMM: 4 -0.260927571776E+03 0.54888E-05 -0.24031E-05 164 0.630E-03 290 T= 785. E= -.24772406E+03 F= -.26092757E+03 E0= -.26062968E+03 EK= 0.47668E+01 SP= 0.84E+01 SK= 0.43E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261053822525E+03 -0.12625E+00 -0.94423E-02 266 0.351E-01 0.395E-02 RMM: 2 -0.261054249465E+03 -0.42694E-03 -0.60790E-03 277 0.849E-02 0.189E-02 RMM: 3 -0.261054270478E+03 -0.21013E-04 -0.42572E-04 283 0.221E-02 0.958E-03 RMM: 4 -0.261054268546E+03 0.19323E-05 -0.18384E-05 161 0.584E-03 291 T= 798. E= -.24772569E+03 F= -.26105427E+03 E0= -.26074874E+03 EK= 0.48470E+01 SP= 0.84E+01 SK= 0.42E-01 Information: wavefunction orthogonal band 121 0.8784 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261188300931E+03 -0.13403E+00 -0.10913E-01 269 0.363E-01 0.395E-02 RMM: 2 -0.261188656181E+03 -0.35525E-03 -0.58056E-03 283 0.861E-02 0.164E-02 RMM: 3 -0.261188668681E+03 -0.12500E-04 -0.36459E-04 277 0.209E-02 0.781E-03 RMM: 4 -0.261188667179E+03 0.15025E-05 -0.19126E-05 161 0.581E-03 292 T= 812. E= -.24772748E+03 F= -.26118867E+03 E0= -.26087572E+03 EK= 0.49339E+01 SP= 0.85E+01 SK= 0.43E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261300948006E+03 -0.11228E+00 -0.12347E-01 271 0.382E-01 0.374E-02 RMM: 2 -0.261301376805E+03 -0.42880E-03 -0.63714E-03 280 0.941E-02 0.180E-02 RMM: 3 -0.261301393416E+03 -0.16611E-04 -0.39697E-04 281 0.229E-02 0.920E-03 RMM: 4 -0.261301391764E+03 0.16528E-05 -0.24833E-05 164 0.646E-03 293 T= 823. E= -.24772883E+03 F= -.26130139E+03 E0= -.26098164E+03 EK= 0.49982E+01 SP= 0.85E+01 SK= 0.44E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261368687355E+03 -0.67294E-01 -0.10313E-01 264 0.365E-01 0.377E-02 RMM: 2 -0.261369202045E+03 -0.51469E-03 -0.67923E-03 274 0.936E-02 0.170E-02 RMM: 3 -0.261369224979E+03 -0.22934E-04 -0.45995E-04 283 0.238E-02 0.914E-03 RMM: 4 -0.261369223421E+03 0.15582E-05 -0.23576E-05 164 0.634E-03 294 T= 826. E= -.24772911E+03 F= -.26136922E+03 E0= -.26104364E+03 EK= 0.50174E+01 SP= 0.86E+01 SK= 0.46E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261384461799E+03 -0.15237E-01 -0.10446E-01 267 0.367E-01 0.408E-02 RMM: 2 -0.261384938813E+03 -0.47701E-03 -0.66813E-03 281 0.927E-02 0.156E-02 RMM: 3 -0.261384959209E+03 -0.20396E-04 -0.43529E-04 286 0.231E-02 0.744E-03 RMM: 4 -0.261384958626E+03 0.58299E-06 -0.22534E-05 165 0.599E-03 295 T= 821. E= -.24772807E+03 F= -.26138496E+03 E0= -.26105484E+03 EK= 0.49850E+01 SP= 0.86E+01 SK= 0.48E-01 Information: wavefunction orthogonal band 121 0.8593 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261360929609E+03 0.24030E-01 -0.87124E-02 265 0.345E-01 0.399E-02 RMM: 2 -0.261361337985E+03 -0.40838E-03 -0.57571E-03 278 0.833E-02 0.161E-02 RMM: 3 -0.261361353559E+03 -0.15574E-04 -0.37661E-04 283 0.206E-02 0.834E-03 RMM: 4 -0.261361352629E+03 0.93005E-06 -0.21422E-05 166 0.540E-03 296 T= 809. E= -.24772620E+03 F= -.26136135E+03 E0= -.26102829E+03 EK= 0.49139E+01 SP= 0.87E+01 SK= 0.49E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261323625055E+03 0.37729E-01 -0.93121E-02 265 0.353E-01 0.374E-02 RMM: 2 -0.261324066583E+03 -0.44153E-03 -0.60070E-03 281 0.873E-02 0.179E-02 RMM: 3 -0.261324082098E+03 -0.15515E-04 -0.39347E-04 280 0.215E-02 0.862E-03 RMM: 4 -0.261324080737E+03 0.13607E-05 -0.21640E-05 162 0.574E-03 297 T= 795. E= -.24772433E+03 F= -.26132408E+03 E0= -.26098998E+03 EK= 0.48294E+01 SP= 0.87E+01 SK= 0.50E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261298170776E+03 0.25911E-01 -0.10551E-01 264 0.367E-01 0.360E-02 RMM: 2 -0.261298738298E+03 -0.56752E-03 -0.72269E-03 280 0.941E-02 0.130E-02 RMM: 3 -0.261298765715E+03 -0.27417E-04 -0.44899E-04 277 0.231E-02 0.719E-03 RMM: 4 -0.261298765336E+03 0.37868E-06 -0.22081E-05 166 0.589E-03 298 T= 783. E= -.24772310E+03 F= -.26129877E+03 E0= -.26096562E+03 EK= 0.47571E+01 SP= 0.88E+01 SK= 0.49E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261300415244E+03 -0.16495E-02 -0.13396E-01 270 0.391E-01 0.372E-02 RMM: 2 -0.261300933016E+03 -0.51777E-03 -0.72054E-03 287 0.969E-02 0.168E-02 RMM: 3 -0.261300953542E+03 -0.20526E-04 -0.45340E-04 278 0.232E-02 0.820E-03 RMM: 4 -0.261300953247E+03 0.29574E-06 -0.28946E-05 169 0.610E-03 299 T= 776. E= -.24772275E+03 F= -.26130095E+03 E0= -.26097063E+03 EK= 0.47124E+01 SP= 0.88E+01 SK= 0.48E-01 Information: wavefunction orthogonal band 118 0.8859 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261332713408E+03 -0.31760E-01 -0.12360E-01 269 0.380E-01 0.381E-02 RMM: 2 -0.261333249679E+03 -0.53627E-03 -0.73846E-03 280 0.951E-02 0.169E-02 RMM: 3 -0.261333274092E+03 -0.24413E-04 -0.49936E-04 284 0.238E-02 0.899E-03 RMM: 4 -0.261333273488E+03 0.60371E-06 -0.29164E-05 170 0.602E-03 300 T= 773. E= -.24772311E+03 F= -.26133327E+03 E0= -.26100730E+03 EK= 0.46980E+01 SP= 0.89E+01 SK= 0.47E-01 Information: wavefunction orthogonal band 119 0.8752 Information: wavefunction orthogonal band 120 0.8707 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261388550107E+03 -0.55276E-01 -0.77829E-02 260 0.338E-01 0.389E-02 RMM: 2 -0.261389015866E+03 -0.46576E-03 -0.59586E-03 275 0.832E-02 0.177E-02 RMM: 3 -0.261389034488E+03 -0.18622E-04 -0.40247E-04 276 0.211E-02 0.964E-03 RMM: 4 -0.261389032715E+03 0.17723E-05 -0.19098E-05 159 0.552E-03 301 T= 775. E= -.24772383E+03 F= -.26138903E+03 E0= -.26106812E+03 EK= 0.47072E+01 SP= 0.89E+01 SK= 0.46E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261456862349E+03 -0.67828E-01 -0.78194E-02 262 0.343E-01 0.398E-02 RMM: 2 -0.261457285834E+03 -0.42349E-03 -0.55601E-03 272 0.832E-02 0.179E-02 RMM: 3 -0.261457299623E+03 -0.13789E-04 -0.36364E-04 277 0.211E-02 0.992E-03 RMM: 4 -0.261457297358E+03 0.22651E-05 -0.22627E-05 158 0.596E-03 302 T= 778. E= -.24772449E+03 F= -.26145730E+03 E0= -.26114121E+03 EK= 0.47294E+01 SP= 0.90E+01 SK= 0.45E-01 Information: wavefunction orthogonal band 121 0.8853 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261525092750E+03 -0.67793E-01 -0.60323E-02 255 0.323E-01 0.370E-02 RMM: 2 -0.261525520209E+03 -0.42746E-03 -0.51657E-03 273 0.763E-02 0.172E-02 RMM: 3 -0.261525525906E+03 -0.56970E-05 -0.29411E-04 270 0.188E-02 0.850E-03 RMM: 4 -0.261525525061E+03 0.84431E-06 -0.18911E-05 156 0.528E-03 303 T= 782. E= -.24772529E+03 F= -.26152553E+03 E0= -.26121291E+03 EK= 0.47517E+01 SP= 0.90E+01 SK= 0.44E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261578279441E+03 -0.52754E-01 -0.56308E-02 254 0.314E-01 0.342E-02 RMM: 2 -0.261578725030E+03 -0.44559E-03 -0.53033E-03 275 0.758E-02 0.136E-02 RMM: 3 -0.261578735735E+03 -0.10705E-04 -0.29300E-04 264 0.182E-02 0.648E-03 RMM: 4 -0.261578735383E+03 0.35165E-06 -0.17130E-05 157 0.513E-03 304 T= 783. E= -.24772614E+03 F= -.26157874E+03 E0= -.26126728E+03 EK= 0.47592E+01 SP= 0.91E+01 SK= 0.43E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261600899623E+03 -0.22164E-01 -0.53810E-02 256 0.308E-01 0.347E-02 RMM: 2 -0.261601263442E+03 -0.36382E-03 -0.46044E-03 278 0.720E-02 0.129E-02 RMM: 3 -0.261601274297E+03 -0.10855E-04 -0.23667E-04 259 0.168E-02 0.824E-03 RMM: 4 -0.261601273116E+03 0.11810E-05 -0.17217E-05 156 0.518E-03 305 T= 780. E= -.24772645E+03 F= -.26160127E+03 E0= -.26128821E+03 EK= 0.47369E+01 SP= 0.91E+01 SK= 0.42E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261583983528E+03 0.17291E-01 -0.69283E-02 257 0.330E-01 0.364E-02 RMM: 2 -0.261584439147E+03 -0.45562E-03 -0.56203E-03 277 0.806E-02 0.132E-02 RMM: 3 -0.261584451660E+03 -0.12513E-04 -0.30462E-04 270 0.189E-02 0.653E-03 RMM: 4 -0.261584451426E+03 0.23336E-06 -0.18580E-05 160 0.516E-03 306 T= 770. E= -.24772584E+03 F= -.26158445E+03 E0= -.26126730E+03 EK= 0.46770E+01 SP= 0.91E+01 SK= 0.41E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261533612325E+03 0.50839E-01 -0.77351E-02 259 0.341E-01 0.362E-02 RMM: 2 -0.261534167165E+03 -0.55484E-03 -0.65614E-03 277 0.857E-02 0.141E-02 RMM: 3 -0.261534189602E+03 -0.22437E-04 -0.42590E-04 280 0.212E-02 0.594E-03 RMM: 4 -0.261534189744E+03 -0.14152E-06 -0.20639E-05 164 0.507E-03 307 T= 755. E= -.24772412E+03 F= -.26153419E+03 E0= -.26121142E+03 EK= 0.45863E+01 SP= 0.92E+01 SK= 0.40E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261472826102E+03 0.61364E-01 -0.80951E-02 263 0.347E-01 0.374E-02 RMM: 2 -0.261473362029E+03 -0.53593E-03 -0.66960E-03 283 0.872E-02 0.154E-02 RMM: 3 -0.261473377324E+03 -0.15295E-04 -0.36645E-04 279 0.205E-02 0.787E-03 RMM: 4 -0.261473376811E+03 0.51341E-06 -0.22054E-05 165 0.537E-03 308 T= 739. E= -.24772170E+03 F= -.26147338E+03 E0= -.26114462E+03 EK= 0.44877E+01 SP= 0.92E+01 SK= 0.37E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261434836616E+03 0.38541E-01 -0.79214E-02 262 0.344E-01 0.387E-02 RMM: 2 -0.261435342357E+03 -0.50574E-03 -0.65569E-03 280 0.859E-02 0.124E-02 RMM: 3 -0.261435367310E+03 -0.24953E-04 -0.41605E-04 274 0.208E-02 0.633E-03 RMM: 4 -0.261435367511E+03 -0.20114E-06 -0.25155E-05 167 0.553E-03 309 T= 727. E= -.24771952E+03 F= -.26143537E+03 E0= -.26110119E+03 EK= 0.44141E+01 SP= 0.93E+01 SK= 0.34E-01 Information: wavefunction orthogonal band 121 0.8824 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261449945290E+03 -0.14578E-01 -0.58442E-02 260 0.311E-01 0.351E-02 RMM: 2 -0.261450379351E+03 -0.43406E-03 -0.53907E-03 281 0.751E-02 0.134E-02 RMM: 3 -0.261450389102E+03 -0.97514E-05 -0.30013E-04 270 0.183E-02 0.897E-03 RMM: 4 -0.261450387907E+03 0.11956E-05 -0.22860E-05 165 0.541E-03 310 T= 723. E= -.24771871E+03 F= -.26145039E+03 E0= -.26111177E+03 EK= 0.43944E+01 SP= 0.93E+01 SK= 0.30E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261529380667E+03 -0.78992E-01 -0.68715E-02 264 0.313E-01 0.319E-02 RMM: 2 -0.261529831269E+03 -0.45060E-03 -0.55112E-03 284 0.792E-02 0.156E-02 RMM: 3 -0.261529841197E+03 -0.99284E-05 -0.32534E-04 272 0.194E-02 0.712E-03 RMM: 4 -0.261529841037E+03 0.16015E-06 -0.24073E-05 163 0.550E-03 311 T= 731. E= -.24771968E+03 F= -.26152984E+03 E0= -.26118771E+03 EK= 0.44392E+01 SP= 0.93E+01 SK= 0.27E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261657929286E+03 -0.12809E+00 -0.75030E-02 265 0.318E-01 0.309E-02 RMM: 2 -0.261658373117E+03 -0.44383E-03 -0.54207E-03 280 0.807E-02 0.139E-02 RMM: 3 -0.261658395187E+03 -0.22070E-04 -0.35155E-04 282 0.200E-02 0.947E-03 RMM: 4 -0.261658394057E+03 0.11296E-05 -0.27171E-05 164 0.547E-03 312 T= 746. E= -.24772192E+03 F= -.26165839E+03 E0= -.26131344E+03 EK= 0.45331E+01 SP= 0.94E+01 SK= 0.24E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261800545231E+03 -0.14215E+00 -0.92933E-02 268 0.347E-01 0.334E-02 RMM: 2 -0.261801091241E+03 -0.54601E-03 -0.66605E-03 286 0.904E-02 0.127E-02 RMM: 3 -0.261801119111E+03 -0.27869E-04 -0.42732E-04 276 0.211E-02 0.740E-03 RMM: 4 -0.261801119579E+03 -0.46881E-06 -0.29808E-05 162 0.541E-03 313 T= 764. E= -.24772430E+03 F= -.26180112E+03 E0= -.26145370E+03 EK= 0.46415E+01 SP= 0.94E+01 SK= 0.23E-01 Information: wavefunction orthogonal band 118 0.8961 Information: wavefunction orthogonal band 121 0.8774 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261921064912E+03 -0.11995E+00 -0.69511E-02 265 0.322E-01 0.352E-02 RMM: 2 -0.261921490343E+03 -0.42543E-03 -0.54541E-03 280 0.798E-02 0.148E-02 RMM: 3 -0.261921504251E+03 -0.13908E-04 -0.34182E-04 269 0.194E-02 0.802E-03 RMM: 4 -0.261921503592E+03 0.65932E-06 -0.22731E-05 159 0.542E-03 314 T= 778. E= -.24772575E+03 F= -.26192150E+03 E0= -.26157170E+03 EK= 0.47288E+01 SP= 0.94E+01 SK= 0.22E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261997265812E+03 -0.75762E-01 -0.64877E-02 261 0.316E-01 0.353E-02 RMM: 2 -0.261997729689E+03 -0.46388E-03 -0.57746E-03 282 0.805E-02 0.161E-02 RMM: 3 -0.261997743812E+03 -0.14123E-04 -0.35773E-04 275 0.197E-02 0.100E-02 RMM: 4 -0.261997741712E+03 0.20995E-05 -0.20238E-05 162 0.547E-03 315 T= 786. E= -.24772569E+03 F= -.26199774E+03 E0= -.26164543E+03 EK= 0.47735E+01 SP= 0.95E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262028924183E+03 -0.31180E-01 -0.65727E-02 262 0.311E-01 0.335E-02 RMM: 2 -0.262029343673E+03 -0.41949E-03 -0.51484E-03 279 0.785E-02 0.161E-02 RMM: 3 -0.262029361608E+03 -0.17935E-04 -0.35792E-04 278 0.198E-02 0.919E-03 RMM: 4 -0.262029359693E+03 0.19145E-05 -0.19679E-05 162 0.537E-03 316 T= 786. E= -.24772443E+03 F= -.26202936E+03 E0= -.26167438E+03 EK= 0.47750E+01 SP= 0.95E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262033315379E+03 -0.39538E-02 -0.73567E-02 263 0.318E-01 0.315E-02 RMM: 2 -0.262033747321E+03 -0.43194E-03 -0.53145E-03 281 0.815E-02 0.117E-02 RMM: 3 -0.262033768468E+03 -0.21147E-04 -0.34191E-04 278 0.200E-02 0.694E-03 RMM: 4 -0.262033768082E+03 0.38581E-06 -0.19342E-05 165 0.538E-03 317 T= 782. E= -.24772263E+03 F= -.26203377E+03 E0= -.26167605E+03 EK= 0.47501E+01 SP= 0.95E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262037426673E+03 -0.36582E-02 -0.89464E-02 269 0.335E-01 0.312E-02 RMM: 2 -0.262037882379E+03 -0.45571E-03 -0.57449E-03 284 0.863E-02 0.121E-02 RMM: 3 -0.262037910093E+03 -0.27714E-04 -0.39542E-04 283 0.217E-02 0.677E-03 RMM: 4 -0.262037909683E+03 0.41025E-06 -0.20998E-05 167 0.558E-03 318 T= 778. E= -.24772085E+03 F= -.26203791E+03 E0= -.26167739E+03 EK= 0.47256E+01 SP= 0.96E+01 SK= 0.20E-01 Information: wavefunction orthogonal band 121 0.8973 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262068433090E+03 -0.30523E-01 -0.10379E-01 270 0.353E-01 0.332E-02 RMM: 2 -0.262068948776E+03 -0.51569E-03 -0.65792E-03 282 0.917E-02 0.167E-02 RMM: 3 -0.262068965512E+03 -0.16736E-04 -0.41418E-04 281 0.228E-02 0.748E-03 RMM: 4 -0.262068965258E+03 0.25401E-06 -0.24949E-05 169 0.602E-03 319 T= 778. E= -.24771957E+03 F= -.26206897E+03 E0= -.26170567E+03 EK= 0.47281E+01 SP= 0.96E+01 SK= 0.19E-01 Information: wavefunction orthogonal band 119 0.8460 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262146342090E+03 -0.77377E-01 -0.90862E-02 270 0.346E-01 0.351E-02 RMM: 2 -0.262146719549E+03 -0.37746E-03 -0.51574E-03 287 0.852E-02 0.188E-02 RMM: 3 -0.262146727065E+03 -0.75160E-05 -0.32956E-04 274 0.207E-02 0.857E-03 RMM: 4 -0.262146726226E+03 0.83957E-06 -0.24409E-05 167 0.599E-03 320 T= 786. E= -.24771914E+03 F= -.26214673E+03 E0= -.26178085E+03 EK= 0.47767E+01 SP= 0.96E+01 SK= 0.19E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262276883971E+03 -0.13016E+00 -0.87778E-02 266 0.343E-01 0.357E-02 RMM: 2 -0.262277331549E+03 -0.44758E-03 -0.59071E-03 283 0.857E-02 0.129E-02 RMM: 3 -0.262277352396E+03 -0.20847E-04 -0.36617E-04 274 0.207E-02 0.770E-03 RMM: 4 -0.262277352067E+03 0.32870E-06 -0.19038E-05 163 0.538E-03 321 T= 803. E= -.24771989E+03 F= -.26227735E+03 E0= -.26190952E+03 EK= 0.48769E+01 SP= 0.97E+01 SK= 0.19E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262448358984E+03 -0.17101E+00 -0.96254E-02 272 0.347E-01 0.350E-02 RMM: 2 -0.262448788062E+03 -0.42908E-03 -0.58654E-03 282 0.861E-02 0.148E-02 RMM: 3 -0.262448809291E+03 -0.21229E-04 -0.37275E-04 274 0.208E-02 0.852E-03 RMM: 4 -0.262448807666E+03 0.16250E-05 -0.22501E-05 164 0.603E-03 322 T= 826. E= -.24772191E+03 F= -.26244881E+03 E0= -.26208031E+03 EK= 0.50156E+01 SP= 0.97E+01 SK= 0.19E-01 Information: wavefunction orthogonal band 120 0.8885 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262630013127E+03 -0.18120E+00 -0.88078E-02 262 0.335E-01 0.329E-02 RMM: 2 -0.262630463765E+03 -0.45064E-03 -0.57999E-03 279 0.831E-02 0.132E-02 RMM: 3 -0.262630480570E+03 -0.16805E-04 -0.33626E-04 264 0.202E-02 0.750E-03 RMM: 4 -0.262630479960E+03 0.60911E-06 -0.20372E-05 164 0.583E-03 323 T= 850. E= -.24772477E+03 F= -.26263048E+03 E0= -.26226336E+03 EK= 0.51618E+01 SP= 0.97E+01 SK= 0.21E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262780198116E+03 -0.14972E+00 -0.97093E-02 266 0.342E-01 0.337E-02 RMM: 2 -0.262780623166E+03 -0.42505E-03 -0.59141E-03 280 0.855E-02 0.171E-02 RMM: 3 -0.262780640240E+03 -0.17073E-04 -0.41084E-04 274 0.217E-02 0.807E-03 RMM: 4 -0.262780639264E+03 0.97592E-06 -0.25439E-05 169 0.595E-03 324 T= 868. E= -.24772731E+03 F= -.26278064E+03 E0= -.26241749E+03 EK= 0.52741E+01 SP= 0.98E+01 SK= 0.24E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262862153551E+03 -0.81513E-01 -0.10833E-01 267 0.363E-01 0.371E-02 RMM: 2 -0.262862664964E+03 -0.51141E-03 -0.70054E-03 284 0.904E-02 0.165E-02 RMM: 3 -0.262862689690E+03 -0.24726E-04 -0.44567E-04 273 0.214E-02 0.913E-03 RMM: 4 -0.262862688324E+03 0.13662E-05 -0.27112E-05 165 0.598E-03 325 T= 875. E= -.24772831E+03 F= -.26286269E+03 E0= -.26250598E+03 EK= 0.53169E+01 SP= 0.98E+01 SK= 0.27E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262861930146E+03 0.75954E-03 -0.13002E-01 267 0.396E-01 0.412E-02 RMM: 2 -0.262862471480E+03 -0.54133E-03 -0.75782E-03 282 0.975E-02 0.158E-02 RMM: 3 -0.262862497834E+03 -0.26354E-04 -0.49610E-04 282 0.239E-02 0.657E-03 RMM: 4 -0.262862498723E+03 -0.88919E-06 -0.29655E-05 169 0.609E-03 326 T= 869. E= -.24772741E+03 F= -.26286250E+03 E0= -.26251353E+03 EK= 0.52768E+01 SP= 0.98E+01 SK= 0.31E-01 Information: wavefunction orthogonal band 118 0.8707 Information: wavefunction orthogonal band 121 0.8913 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262793758196E+03 0.68740E-01 -0.98539E-02 263 0.362E-01 0.390E-02 RMM: 2 -0.262794249458E+03 -0.49126E-03 -0.65790E-03 277 0.881E-02 0.199E-02 RMM: 3 -0.262794263298E+03 -0.13840E-04 -0.42594E-04 280 0.226E-02 0.104E-02 RMM: 4 -0.262794261176E+03 0.21224E-05 -0.25125E-05 163 0.622E-03 327 T= 851. E= -.24772533E+03 F= -.26279426E+03 E0= -.26245283E+03 EK= 0.51681E+01 SP= 0.99E+01 SK= 0.34E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262689951157E+03 0.10431E+00 -0.10468E-01 262 0.359E-01 0.366E-02 RMM: 2 -0.262690521152E+03 -0.57000E-03 -0.75929E-03 276 0.908E-02 0.181E-02 RMM: 3 -0.262690544496E+03 -0.23344E-04 -0.54183E-04 278 0.236E-02 0.999E-03 RMM: 4 -0.262690542435E+03 0.20610E-05 -0.30119E-05 168 0.610E-03 328 T= 827. E= -.24772307E+03 F= -.26269054E+03 E0= -.26235511E+03 EK= 0.50233E+01 SP= 0.99E+01 SK= 0.36E-01 Information: wavefunction orthogonal band 119 0.8950 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262585679728E+03 0.10486E+00 -0.92673E-02 259 0.349E-01 0.371E-02 RMM: 2 -0.262586249852E+03 -0.57012E-03 -0.73443E-03 276 0.878E-02 0.206E-02 RMM: 3 -0.262586266933E+03 -0.17081E-04 -0.47575E-04 278 0.221E-02 0.139E-02 RMM: 4 -0.262586261983E+03 0.49496E-05 -0.29053E-05 160 0.634E-03 329 T= 803. E= -.24772111E+03 F= -.26258626E+03 E0= -.26225435E+03 EK= 0.48780E+01 SP= 0.99E+01 SK= 0.37E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262509781817E+03 0.76485E-01 -0.85890E-02 261 0.351E-01 0.405E-02 RMM: 2 -0.262510271927E+03 -0.49011E-03 -0.65597E-03 281 0.856E-02 0.159E-02 RMM: 3 -0.262510287304E+03 -0.15377E-04 -0.38967E-04 279 0.207E-02 0.748E-03 RMM: 4 -0.262510287348E+03 -0.43797E-07 -0.25261E-05 163 0.553E-03 330 T= 784. E= -.24771965E+03 F= -.26251029E+03 E0= -.26217894E+03 EK= 0.47615E+01 SP= 0.10E+02 SK= 0.37E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262483054189E+03 0.27233E-01 -0.73794E-02 259 0.341E-01 0.421E-02 RMM: 2 -0.262483509893E+03 -0.45570E-03 -0.60465E-03 279 0.814E-02 0.143E-02 RMM: 3 -0.262483530194E+03 -0.20301E-04 -0.38559E-04 271 0.203E-02 0.829E-03 RMM: 4 -0.262483529225E+03 0.96927E-06 -0.27011E-05 166 0.609E-03 331 T= 773. E= -.24771885E+03 F= -.26248353E+03 E0= -.26214995E+03 EK= 0.46946E+01 SP= 0.10E+02 SK= 0.36E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262515212788E+03 -0.31683E-01 -0.70576E-02 259 0.336E-01 0.376E-02 RMM: 2 -0.262515678295E+03 -0.46551E-03 -0.58809E-03 279 0.803E-02 0.120E-02 RMM: 3 -0.262515701621E+03 -0.23327E-04 -0.38084E-04 277 0.202E-02 0.739E-03 RMM: 4 -0.262515700761E+03 0.86046E-06 -0.21508E-05 168 0.557E-03 332 T= 771. E= -.24771914E+03 F= -.26251570E+03 E0= -.26217759E+03 EK= 0.46865E+01 SP= 0.10E+02 SK= 0.35E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262598313963E+03 -0.82612E-01 -0.91574E-02 268 0.350E-01 0.355E-02 RMM: 2 -0.262598834480E+03 -0.52052E-03 -0.66278E-03 283 0.859E-02 0.145E-02 RMM: 3 -0.262598856449E+03 -0.21969E-04 -0.42350E-04 276 0.210E-02 0.721E-03 RMM: 4 -0.262598855884E+03 0.56513E-06 -0.21357E-05 166 0.553E-03 333 T= 778. E= -.24772082E+03 F= -.26259886E+03 E0= -.26225466E+03 EK= 0.47285E+01 SP= 0.10E+02 SK= 0.34E-01 Information: wavefunction orthogonal band 121 0.8712 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262703309167E+03 -0.10445E+00 -0.10227E-01 271 0.356E-01 0.347E-02 RMM: 2 -0.262703823246E+03 -0.51408E-03 -0.68004E-03 284 0.882E-02 0.135E-02 RMM: 3 -0.262703849963E+03 -0.26717E-04 -0.44719E-04 280 0.217E-02 0.785E-03 RMM: 4 -0.262703849413E+03 0.54976E-06 -0.25152E-05 166 0.566E-03 334 T= 789. E= -.24772349E+03 F= -.26270385E+03 E0= -.26235302E+03 EK= 0.47913E+01 SP= 0.10E+02 SK= 0.33E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262785950219E+03 -0.82100E-01 -0.10007E-01 271 0.357E-01 0.345E-02 RMM: 2 -0.262786495161E+03 -0.54494E-03 -0.68873E-03 283 0.883E-02 0.175E-02 RMM: 3 -0.262786515905E+03 -0.20745E-04 -0.46004E-04 282 0.225E-02 0.834E-03 RMM: 4 -0.262786515189E+03 0.71619E-06 -0.28238E-05 169 0.614E-03 335 T= 795. E= -.24772620E+03 F= -.26278652E+03 E0= -.26242974E+03 EK= 0.48315E+01 SP= 0.10E+02 SK= 0.33E-01 Information: wavefunction orthogonal band 118 0.8985 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262802689491E+03 -0.16174E-01 -0.75252E-02 266 0.332E-01 0.349E-02 RMM: 2 -0.262803190290E+03 -0.50080E-03 -0.61169E-03 279 0.819E-02 0.157E-02 RMM: 3 -0.262803209476E+03 -0.19186E-04 -0.39821E-04 281 0.211E-02 0.921E-03 RMM: 4 -0.262803208238E+03 0.12377E-05 -0.22896E-05 166 0.564E-03 336 T= 791. E= -.24772768E+03 F= -.26280321E+03 E0= -.26244240E+03 EK= 0.48068E+01 SP= 0.10E+02 SK= 0.33E-01 Information: wavefunction orthogonal band 121 0.8848 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262729918187E+03 0.73291E-01 -0.70480E-02 266 0.323E-01 0.361E-02 RMM: 2 -0.262730336136E+03 -0.41795E-03 -0.55438E-03 280 0.791E-02 0.147E-02 RMM: 3 -0.262730354364E+03 -0.18228E-04 -0.35981E-04 281 0.198E-02 0.847E-03 RMM: 4 -0.262730353736E+03 0.62807E-06 -0.23012E-05 167 0.537E-03 337 T= 773. E= -.24772699E+03 F= -.26273035E+03 E0= -.26236821E+03 EK= 0.46954E+01 SP= 0.10E+02 SK= 0.33E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262577376462E+03 0.15298E+00 -0.75396E-02 264 0.327E-01 0.378E-02 RMM: 2 -0.262577805639E+03 -0.42918E-03 -0.57261E-03 281 0.806E-02 0.165E-02 RMM: 3 -0.262577823638E+03 -0.17999E-04 -0.39593E-04 280 0.204E-02 0.867E-03 RMM: 4 -0.262577822295E+03 0.13427E-05 -0.26444E-05 167 0.569E-03 338 T= 742. E= -.24772417E+03 F= -.26257782E+03 E0= -.26221709E+03 EK= 0.45084E+01 SP= 0.10E+02 SK= 0.31E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262387586764E+03 0.19024E+00 -0.78730E-02 263 0.334E-01 0.378E-02 RMM: 2 -0.262388071889E+03 -0.48513E-03 -0.61263E-03 279 0.833E-02 0.145E-02 RMM: 3 -0.262388093462E+03 -0.21573E-04 -0.39061E-04 278 0.208E-02 0.780E-03 RMM: 4 -0.262388093368E+03 0.94440E-07 -0.21224E-05 165 0.548E-03 339 T= 706. E= -.24772027E+03 F= -.26238809E+03 E0= -.26203092E+03 EK= 0.42885E+01 SP= 0.10E+02 SK= 0.28E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262219317646E+03 0.16878E+00 -0.95627E-02 265 0.353E-01 0.367E-02 RMM: 2 -0.262219899811E+03 -0.58217E-03 -0.71474E-03 280 0.910E-02 0.135E-02 RMM: 3 -0.262219927513E+03 -0.27702E-04 -0.45291E-04 281 0.224E-02 0.658E-03 RMM: 4 -0.262219927847E+03 -0.33374E-06 -0.23573E-05 167 0.558E-03 340 T= 674. E= -.24771693E+03 F= -.26221993E+03 E0= -.26186755E+03 EK= 0.40935E+01 SP= 0.10E+02 SK= 0.23E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262122128033E+03 0.97799E-01 -0.11425E-01 273 0.367E-01 0.360E-02 RMM: 2 -0.262122611864E+03 -0.48383E-03 -0.67369E-03 286 0.917E-02 0.131E-02 RMM: 3 -0.262122637470E+03 -0.25606E-04 -0.43400E-04 281 0.218E-02 0.714E-03 RMM: 4 -0.262122637328E+03 0.14181E-06 -0.26304E-05 169 0.562E-03 341 T= 654. E= -.24771566E+03 F= -.26212264E+03 E0= -.26177536E+03 EK= 0.39716E+01 SP= 0.10E+02 SK= 0.18E-01 Information: wavefunction orthogonal band 119 0.8747 Information: wavefunction orthogonal band 120 0.8893 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262113804935E+03 0.88325E-02 -0.64301E-02 264 0.313E-01 0.330E-02 RMM: 2 -0.262114218126E+03 -0.41319E-03 -0.51592E-03 283 0.768E-02 0.163E-02 RMM: 3 -0.262114222906E+03 -0.47793E-05 -0.29861E-04 274 0.183E-02 0.938E-03 RMM: 4 -0.262114221116E+03 0.17897E-05 -0.21750E-05 166 0.525E-03 342 T= 649. E= -.24771688E+03 F= -.26211422E+03 E0= -.26177155E+03 EK= 0.39399E+01 SP= 0.10E+02 SK= 0.13E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262175666441E+03 -0.61444E-01 -0.69131E-02 267 0.317E-01 0.349E-02 RMM: 2 -0.262176037261E+03 -0.37082E-03 -0.49397E-03 281 0.778E-02 0.149E-02 RMM: 3 -0.262176049858E+03 -0.12597E-04 -0.31409E-04 276 0.191E-02 0.816E-03 RMM: 4 -0.262176048993E+03 0.86464E-06 -0.21028E-05 166 0.538E-03 343 T= 655. E= -.24771959E+03 F= -.26217605E+03 E0= -.26183675E+03 EK= 0.39805E+01 SP= 0.10E+02 SK= 0.87E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262265653281E+03 -0.89603E-01 -0.70403E-02 265 0.318E-01 0.363E-02 RMM: 2 -0.262266031004E+03 -0.37772E-03 -0.50530E-03 281 0.772E-02 0.147E-02 RMM: 3 -0.262266043595E+03 -0.12591E-04 -0.29550E-04 272 0.185E-02 0.795E-03 RMM: 4 -0.262266042712E+03 0.88299E-06 -0.18485E-05 160 0.521E-03 344 T= 667. E= -.24772229E+03 F= -.26226604E+03 E0= -.26192839E+03 EK= 0.40525E+01 SP= 0.10E+02 SK= 0.56E-02 Information: wavefunction orthogonal band 121 0.8794 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262339737064E+03 -0.73693E-01 -0.60380E-02 261 0.305E-01 0.357E-02 RMM: 2 -0.262340174305E+03 -0.43724E-03 -0.54304E-03 276 0.747E-02 0.153E-02 RMM: 3 -0.262340184630E+03 -0.10325E-04 -0.29778E-04 270 0.183E-02 0.765E-03 RMM: 4 -0.262340184107E+03 0.52339E-06 -0.16444E-05 161 0.491E-03 345 T= 677. E= -.24772404E+03 F= -.26234018E+03 E0= -.26200237E+03 EK= 0.41125E+01 SP= 0.11E+02 SK= 0.34E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262369320855E+03 -0.29136E-01 -0.70696E-02 264 0.315E-01 0.337E-02 RMM: 2 -0.262369714826E+03 -0.39397E-03 -0.50942E-03 278 0.771E-02 0.168E-02 RMM: 3 -0.262369719855E+03 -0.50293E-05 -0.30774E-04 273 0.189E-02 0.833E-03 RMM: 4 -0.262369718563E+03 0.12926E-05 -0.18981E-05 161 0.524E-03 346 T= 680. E= -.24772435E+03 F= -.26236972E+03 E0= -.26203021E+03 EK= 0.41323E+01 SP= 0.11E+02 SK= 0.18E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262347226368E+03 0.22493E-01 -0.69079E-02 265 0.308E-01 0.326E-02 RMM: 2 -0.262347577521E+03 -0.35115E-03 -0.46256E-03 277 0.750E-02 0.158E-02 RMM: 3 -0.262347588285E+03 -0.10764E-04 -0.29579E-04 272 0.186E-02 0.778E-03 RMM: 4 -0.262347587151E+03 0.11346E-05 -0.15988E-05 160 0.502E-03 347 T= 676. E= -.24772349E+03 F= -.26234759E+03 E0= -.26200546E+03 EK= 0.41045E+01 SP= 0.11E+02 SK= 0.72E-03 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262285046425E+03 0.62542E-01 -0.72777E-02 270 0.310E-01 0.333E-02 RMM: 2 -0.262285373552E+03 -0.32713E-03 -0.44701E-03 279 0.757E-02 0.145E-02 RMM: 3 -0.262285387715E+03 -0.14163E-04 -0.29294E-04 270 0.185E-02 0.686E-03 RMM: 4 -0.262285387469E+03 0.24657E-06 -0.14655E-05 156 0.492E-03 348 T= 665. E= -.24772220E+03 F= -.26228539E+03 E0= -.26194030E+03 EK= 0.40402E+01 SP= 0.11E+02 SK= 0.96E-04 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262202728346E+03 0.82659E-01 -0.77802E-02 271 0.314E-01 0.332E-02 RMM: 2 -0.262203049608E+03 -0.32126E-03 -0.45391E-03 281 0.772E-02 0.122E-02 RMM: 3 -0.262203067665E+03 -0.18057E-04 -0.29354E-04 269 0.185E-02 0.624E-03 RMM: 4 -0.262203067107E+03 0.55839E-06 -0.14870E-05 156 0.501E-03 349 T= 652. E= -.24772120E+03 F= -.26220307E+03 E0= -.26185483E+03 EK= 0.39588E+01 SP= 0.11E+02 SK= 0.79E-04 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262116786224E+03 0.86281E-01 -0.87967E-02 272 0.320E-01 0.317E-02 RMM: 2 -0.262117093713E+03 -0.30749E-03 -0.44440E-03 284 0.790E-02 0.142E-02 RMM: 3 -0.262117107103E+03 -0.13389E-04 -0.29610E-04 270 0.193E-02 0.571E-03 RMM: 4 -0.262117107023E+03 0.79127E-07 -0.15579E-05 156 0.518E-03 350 T= 638. E= -.24772085E+03 F= -.26211711E+03 E0= -.26176531E+03 EK= 0.38766E+01 SP= 0.11E+02 SK= 0.87E-03 Information: wavefunction orthogonal band 120 0.8516 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.262034277348E+03 0.82830E-01 -0.73737E-02 268 0.299E-01 0.314E-02 RMM: 2 -0.262034603109E+03 -0.32576E-03 -0.43674E-03 280 0.758E-02 0.154E-02 RMM: 3 -0.262034614315E+03 -0.11206E-04 -0.29823E-04 268 0.191E-02 0.661E-03 RMM: 4 -0.262034613718E+03 0.59704E-06 -0.13887E-05 155 0.515E-03 351 T= 626. E= -.24772087E+03 F= -.26203461E+03 E0= -.26167854E+03 EK= 0.38012E+01 SP= 0.11E+02 SK= 0.27E-02 Information: wavefunction orthogonal band 121 0.8825 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261956888478E+03 0.77726E-01 -0.69772E-02 262 0.297E-01 0.333E-02 RMM: 2 -0.261957249460E+03 -0.36098E-03 -0.47547E-03 276 0.754E-02 0.118E-02 RMM: 3 -0.261957267096E+03 -0.17636E-04 -0.29284E-04 264 0.184E-02 0.722E-03 RMM: 4 -0.261957266101E+03 0.99452E-06 -0.11621E-05 154 0.486E-03 352 T= 615. E= -.24772066E+03 F= -.26195727E+03 E0= -.26159610E+03 EK= 0.37350E+01 SP= 0.10E+02 SK= 0.58E-02 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261889655066E+03 0.67612E-01 -0.68275E-02 261 0.301E-01 0.356E-02 RMM: 2 -0.261890003930E+03 -0.34886E-03 -0.47506E-03 276 0.755E-02 0.142E-02 RMM: 3 -0.261890017620E+03 -0.13691E-04 -0.30064E-04 269 0.184E-02 0.734E-03 RMM: 4 -0.261890016231E+03 0.13892E-05 -0.13227E-05 156 0.492E-03 353 T= 606. E= -.24771988E+03 F= -.26189002E+03 E0= -.26152328E+03 EK= 0.36834E+01 SP= 0.10E+02 SK= 0.10E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261843951728E+03 0.46066E-01 -0.78931E-02 263 0.319E-01 0.360E-02 RMM: 2 -0.261844355779E+03 -0.40405E-03 -0.54699E-03 275 0.812E-02 0.129E-02 RMM: 3 -0.261844377758E+03 -0.21980E-04 -0.36865E-04 276 0.205E-02 0.624E-03 RMM: 4 -0.261844377546E+03 0.21215E-06 -0.15885E-05 157 0.511E-03 354 T= 602. E= -.24771898E+03 F= -.26184438E+03 E0= -.26147228E+03 EK= 0.36576E+01 SP= 0.10E+02 SK= 0.16E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261831999106E+03 0.12379E-01 -0.89899E-02 268 0.328E-01 0.345E-02 RMM: 2 -0.261832340102E+03 -0.34100E-03 -0.49139E-03 279 0.811E-02 0.133E-02 RMM: 3 -0.261832360110E+03 -0.20007E-04 -0.33763E-04 273 0.199E-02 0.707E-03 RMM: 4 -0.261832359535E+03 0.57500E-06 -0.17819E-05 160 0.541E-03 355 T= 604. E= -.24771878E+03 F= -.26183236E+03 E0= -.26145605E+03 EK= 0.36691E+01 SP= 0.10E+02 SK= 0.24E-01 Information: wavefunction orthogonal band 120 0.8989 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261855709958E+03 -0.23350E-01 -0.74455E-02 264 0.311E-01 0.328E-02 RMM: 2 -0.261856057531E+03 -0.34757E-03 -0.46785E-03 280 0.775E-02 0.155E-02 RMM: 3 -0.261856067358E+03 -0.98265E-05 -0.29624E-04 271 0.189E-02 0.746E-03 RMM: 4 -0.261856066732E+03 0.62562E-06 -0.15079E-05 154 0.509E-03 356 T= 612. E= -.24771977E+03 F= -.26185607E+03 E0= -.26147745E+03 EK= 0.37197E+01 SP= 0.10E+02 SK= 0.32E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261901182380E+03 -0.45115E-01 -0.85473E-02 264 0.327E-01 0.334E-02 RMM: 2 -0.261901539722E+03 -0.35734E-03 -0.49226E-03 280 0.824E-02 0.140E-02 RMM: 3 -0.261901554945E+03 -0.15224E-04 -0.30717E-04 277 0.198E-02 0.696E-03 RMM: 4 -0.261901554146E+03 0.79962E-06 -0.17890E-05 161 0.544E-03 357 T= 625. E= -.24772146E+03 F= -.26190155E+03 E0= -.26152271E+03 EK= 0.37961E+01 SP= 0.10E+02 SK= 0.42E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261942674318E+03 -0.41119E-01 -0.92834E-02 267 0.336E-01 0.352E-02 RMM: 2 -0.261943050618E+03 -0.37630E-03 -0.53500E-03 281 0.850E-02 0.134E-02 RMM: 3 -0.261943070112E+03 -0.19494E-04 -0.33664E-04 274 0.200E-02 0.693E-03 RMM: 4 -0.261943069687E+03 0.42485E-06 -0.17320E-05 161 0.520E-03 358 T= 638. E= -.24772318E+03 F= -.26194307E+03 E0= -.26156566E+03 EK= 0.38734E+01 SP= 0.10E+02 SK= 0.51E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261954263801E+03 -0.11194E-01 -0.91640E-02 267 0.336E-01 0.360E-02 RMM: 2 -0.261954691771E+03 -0.42797E-03 -0.58650E-03 284 0.851E-02 0.121E-02 RMM: 3 -0.261954719042E+03 -0.27270E-04 -0.39448E-04 273 0.203E-02 0.633E-03 RMM: 4 -0.261954718956E+03 0.85171E-07 -0.19506E-05 165 0.511E-03 359 T= 646. E= -.24772415E+03 F= -.26195472E+03 E0= -.26157965E+03 EK= 0.39259E+01 SP= 0.10E+02 SK= 0.61E-01 Information: wavefunction orthogonal band 120 0.8861 Information: wavefunction orthogonal band 121 0.8824 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261922838010E+03 0.31881E-01 -0.67879E-02 260 0.310E-01 0.350E-02 RMM: 2 -0.261923267390E+03 -0.42938E-03 -0.54017E-03 277 0.776E-02 0.153E-02 RMM: 3 -0.261923278024E+03 -0.10634E-04 -0.31695E-04 276 0.191E-02 0.814E-03 RMM: 4 -0.261923276538E+03 0.14862E-05 -0.16523E-05 165 0.519E-03 360 T= 649. E= -.24772411E+03 F= -.26192328E+03 E0= -.26155085E+03 EK= 0.39404E+01 SP= 0.10E+02 SK= 0.71E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261853109784E+03 0.70168E-01 -0.81901E-02 267 0.321E-01 0.364E-02 RMM: 2 -0.261853474912E+03 -0.36513E-03 -0.52087E-03 281 0.809E-02 0.157E-02 RMM: 3 -0.261853491344E+03 -0.16432E-04 -0.34395E-04 273 0.199E-02 0.857E-03 RMM: 4 -0.261853489880E+03 0.14640E-05 -0.17494E-05 165 0.550E-03 361 T= 645. E= -.24772319E+03 F= -.26185349E+03 E0= -.26148369E+03 EK= 0.39210E+01 SP= 0.10E+02 SK= 0.83E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261762915930E+03 0.90575E-01 -0.79640E-02 266 0.313E-01 0.342E-02 RMM: 2 -0.261763267545E+03 -0.35162E-03 -0.47755E-03 281 0.772E-02 0.166E-02 RMM: 3 -0.261763280171E+03 -0.12626E-04 -0.30449E-04 268 0.187E-02 0.881E-03 RMM: 4 -0.261763278770E+03 0.14009E-05 -0.17654E-05 166 0.545E-03 362 T= 639. E= -.24772210E+03 F= -.26176328E+03 E0= -.26139620E+03 EK= 0.38846E+01 SP= 0.10E+02 SK= 0.95E-01 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261671952060E+03 0.91328E-01 -0.88324E-02 267 0.322E-01 0.332E-02 RMM: 2 -0.261672339794E+03 -0.38773E-03 -0.53017E-03 283 0.816E-02 0.110E-02 RMM: 3 -0.261672362017E+03 -0.22223E-04 -0.32943E-04 272 0.191E-02 0.669E-03 RMM: 4 -0.261672361380E+03 0.63736E-06 -0.16501E-05 166 0.520E-03 363 T= 634. E= -.24772165E+03 F= -.26167236E+03 E0= -.26130814E+03 EK= 0.38500E+01 SP= 0.10E+02 SK= 0.11E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261592415333E+03 0.79947E-01 -0.92125E-02 272 0.331E-01 0.339E-02 RMM: 2 -0.261592773021E+03 -0.35769E-03 -0.50919E-03 282 0.830E-02 0.141E-02 RMM: 3 -0.261592793000E+03 -0.19979E-04 -0.34103E-04 272 0.198E-02 0.744E-03 RMM: 4 -0.261592792176E+03 0.82396E-06 -0.18004E-05 161 0.541E-03 364 T= 630. E= -.24772181E+03 F= -.26159279E+03 E0= -.26123149E+03 EK= 0.38296E+01 SP= 0.99E+01 SK= 0.12E+00 Information: wavefunction orthogonal band 121 0.8575 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261528468590E+03 0.64324E-01 -0.75877E-02 266 0.320E-01 0.339E-02 RMM: 2 -0.261528879087E+03 -0.41050E-03 -0.52268E-03 280 0.802E-02 0.167E-02 RMM: 3 -0.261528886750E+03 -0.76629E-05 -0.33110E-04 279 0.200E-02 0.807E-03 RMM: 4 -0.261528885208E+03 0.15420E-05 -0.16940E-05 159 0.542E-03 365 T= 630. E= -.24772205E+03 F= -.26152889E+03 E0= -.26117028E+03 EK= 0.38286E+01 SP= 0.98E+01 SK= 0.14E+00 Information: wavefunction orthogonal band 119 0.8886 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261483890219E+03 0.44997E-01 -0.73661E-02 267 0.320E-01 0.362E-02 RMM: 2 -0.261484290009E+03 -0.39979E-03 -0.52913E-03 279 0.796E-02 0.153E-02 RMM: 3 -0.261484308040E+03 -0.18031E-04 -0.37281E-04 278 0.205E-02 0.783E-03 RMM: 4 -0.261484307494E+03 0.54646E-06 -0.19153E-05 163 0.541E-03 366 T= 634. E= -.24772182E+03 F= -.26148431E+03 E0= -.26112793E+03 EK= 0.38514E+01 SP= 0.98E+01 SK= 0.16E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261466701952E+03 0.17606E-01 -0.72199E-02 264 0.319E-01 0.377E-02 RMM: 2 -0.261467144913E+03 -0.44296E-03 -0.56745E-03 280 0.791E-02 0.182E-02 RMM: 3 -0.261467155400E+03 -0.10487E-04 -0.36256E-04 270 0.200E-02 0.958E-03 RMM: 4 -0.261467153141E+03 0.22585E-05 -0.18769E-05 161 0.556E-03 367 T= 643. E= -.24772137E+03 F= -.26146715E+03 E0= -.26111262E+03 EK= 0.39063E+01 SP= 0.97E+01 SK= 0.18E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261484900293E+03 -0.17745E-01 -0.72529E-02 260 0.316E-01 0.367E-02 RMM: 2 -0.261485364519E+03 -0.46423E-03 -0.58522E-03 276 0.796E-02 0.124E-02 RMM: 3 -0.261485385565E+03 -0.21046E-04 -0.37339E-04 276 0.203E-02 0.692E-03 RMM: 4 -0.261485384971E+03 0.59370E-06 -0.13891E-05 159 0.507E-03 368 T= 659. E= -.24772159E+03 F= -.26148538E+03 E0= -.26113251E+03 EK= 0.40010E+01 SP= 0.96E+01 SK= 0.19E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261536024004E+03 -0.50638E-01 -0.80832E-02 264 0.324E-01 0.348E-02 RMM: 2 -0.261536465734E+03 -0.44173E-03 -0.56446E-03 281 0.829E-02 0.138E-02 RMM: 3 -0.261536486228E+03 -0.20494E-04 -0.35920E-04 275 0.202E-02 0.844E-03 RMM: 4 -0.261536484592E+03 0.16356E-05 -0.14742E-05 162 0.527E-03 369 T= 680. E= -.24772296E+03 F= -.26153648E+03 E0= -.26118522E+03 EK= 0.41331E+01 SP= 0.95E+01 SK= 0.21E+00 Information: wavefunction orthogonal band 120 0.8358 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261601198665E+03 -0.64712E-01 -0.81613E-02 268 0.328E-01 0.341E-02 RMM: 2 -0.261601617535E+03 -0.41887E-03 -0.54464E-03 282 0.832E-02 0.161E-02 RMM: 3 -0.261601634860E+03 -0.17326E-04 -0.35138E-04 277 0.205E-02 0.835E-03 RMM: 4 -0.261601632987E+03 0.18730E-05 -0.15422E-05 158 0.555E-03 370 T= 705. E= -.24772505E+03 F= -.26160163E+03 E0= -.26125183E+03 EK= 0.42844E+01 SP= 0.94E+01 SK= 0.22E+00 Information: wavefunction orthogonal band 121 0.8988 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261651415799E+03 -0.49781E-01 -0.85049E-02 267 0.332E-01 0.361E-02 RMM: 2 -0.261651821406E+03 -0.40561E-03 -0.55379E-03 279 0.815E-02 0.150E-02 RMM: 3 -0.261651841607E+03 -0.20201E-04 -0.38344E-04 276 0.207E-02 0.694E-03 RMM: 4 -0.261651840799E+03 0.80782E-06 -0.17039E-05 161 0.544E-03 371 T= 729. E= -.24772672E+03 F= -.26165184E+03 E0= -.26130316E+03 EK= 0.44269E+01 SP= 0.93E+01 SK= 0.23E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261661930813E+03 -0.10089E-01 -0.91578E-02 264 0.345E-01 0.379E-02 RMM: 2 -0.261662395082E+03 -0.46427E-03 -0.63683E-03 278 0.865E-02 0.135E-02 RMM: 3 -0.261662421363E+03 -0.26281E-04 -0.42045E-04 280 0.216E-02 0.732E-03 RMM: 4 -0.261662420665E+03 0.69732E-06 -0.17421E-05 164 0.525E-03 372 T= 747. E= -.24772732E+03 F= -.26166242E+03 E0= -.26131431E+03 EK= 0.45353E+01 SP= 0.92E+01 SK= 0.24E+00 Information: wavefunction orthogonal band 120 0.8793 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261623862814E+03 0.38559E-01 -0.84412E-02 265 0.339E-01 0.365E-02 RMM: 2 -0.261624263884E+03 -0.40107E-03 -0.55883E-03 281 0.834E-02 0.151E-02 RMM: 3 -0.261624278627E+03 -0.14743E-04 -0.32222E-04 271 0.196E-02 0.878E-03 RMM: 4 -0.261624276969E+03 0.16579E-05 -0.17423E-05 161 0.548E-03 373 T= 757. E= -.24772691E+03 F= -.26162428E+03 E0= -.26127618E+03 EK= 0.45993E+01 SP= 0.91E+01 SK= 0.24E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261544811774E+03 0.79467E-01 -0.96402E-02 267 0.349E-01 0.356E-02 RMM: 2 -0.261545245776E+03 -0.43400E-03 -0.59239E-03 281 0.885E-02 0.141E-02 RMM: 3 -0.261545263696E+03 -0.17921E-04 -0.35458E-04 278 0.207E-02 0.742E-03 RMM: 4 -0.261545263045E+03 0.65107E-06 -0.18456E-05 159 0.539E-03 374 T= 761. E= -.24772594E+03 F= -.26154526E+03 E0= -.26119683E+03 EK= 0.46251E+01 SP= 0.89E+01 SK= 0.25E+00 Information: wavefunction orthogonal band 118 0.8979 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261442249060E+03 0.10301E+00 -0.85454E-02 266 0.327E-01 0.333E-02 RMM: 2 -0.261442683817E+03 -0.43476E-03 -0.55869E-03 284 0.836E-02 0.152E-02 RMM: 3 -0.261442699640E+03 -0.15823E-04 -0.34905E-04 273 0.199E-02 0.820E-03 RMM: 4 -0.261442698871E+03 0.76891E-06 -0.17224E-05 162 0.523E-03 375 T= 762. E= -.24772505E+03 F= -.26144270E+03 E0= -.26109368E+03 EK= 0.46284E+01 SP= 0.88E+01 SK= 0.25E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261334045828E+03 0.10865E+00 -0.96531E-02 268 0.341E-01 0.336E-02 RMM: 2 -0.261334488354E+03 -0.44253E-03 -0.59262E-03 282 0.885E-02 0.159E-02 RMM: 3 -0.261334507172E+03 -0.18818E-04 -0.39899E-04 279 0.218E-02 0.795E-03 RMM: 4 -0.261334506415E+03 0.75745E-06 -0.21255E-05 164 0.563E-03 376 T= 762. E= -.24772431E+03 F= -.26133451E+03 E0= -.26098440E+03 EK= 0.46268E+01 SP= 0.87E+01 SK= 0.26E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261234054332E+03 0.10045E+00 -0.11092E-01 270 0.363E-01 0.354E-02 RMM: 2 -0.261234511178E+03 -0.45685E-03 -0.64085E-03 285 0.920E-02 0.146E-02 RMM: 3 -0.261234533065E+03 -0.21887E-04 -0.39931E-04 282 0.217E-02 0.824E-03 RMM: 4 -0.261234532525E+03 0.54042E-06 -0.20616E-05 165 0.558E-03 377 T= 763. E= -.24772397E+03 F= -.26123453E+03 E0= -.26088234E+03 EK= 0.46340E+01 SP= 0.86E+01 SK= 0.26E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261149410437E+03 0.85123E-01 -0.13429E-01 274 0.399E-01 0.374E-02 RMM: 2 -0.261149946649E+03 -0.53621E-03 -0.75120E-03 285 0.101E-01 0.143E-02 RMM: 3 -0.261149977682E+03 -0.31033E-04 -0.49365E-04 282 0.243E-02 0.730E-03 RMM: 4 -0.261149977559E+03 0.12308E-06 -0.23779E-05 166 0.606E-03 378 T= 767. E= -.24772430E+03 F= -.26114998E+03 E0= -.26079414E+03 EK= 0.46573E+01 SP= 0.85E+01 SK= 0.27E+00 Information: wavefunction orthogonal band 117 0.8727 Information: wavefunction orthogonal band 120 0.8935 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261077850441E+03 0.72127E-01 -0.10268E-01 264 0.365E-01 0.347E-02 RMM: 2 -0.261078500721E+03 -0.65028E-03 -0.79448E-03 283 0.943E-02 0.154E-02 RMM: 3 -0.261078516453E+03 -0.15731E-04 -0.40417E-04 273 0.220E-02 0.953E-03 RMM: 4 -0.261078514675E+03 0.17783E-05 -0.20742E-05 164 0.593E-03 379 T= 773. E= -.24772551E+03 F= -.26107851E+03 E0= -.26071727E+03 EK= 0.46943E+01 SP= 0.84E+01 SK= 0.27E+00 Information: wavefunction orthogonal band 121 0.8800 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.261004986272E+03 0.73530E-01 -0.10850E-01 272 0.360E-01 0.320E-02 RMM: 2 -0.261005408154E+03 -0.42188E-03 -0.59409E-03 286 0.891E-02 0.182E-02 RMM: 3 -0.261005423410E+03 -0.15255E-04 -0.38421E-04 279 0.215E-02 0.103E-02 RMM: 4 -0.261005421399E+03 0.20111E-05 -0.26863E-05 168 0.613E-03 380 T= 779. E= -.24772724E+03 F= -.26100542E+03 E0= -.26063721E+03 EK= 0.47308E+01 SP= 0.83E+01 SK= 0.27E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260907619130E+03 0.97804E-01 -0.85406E-02 268 0.335E-01 0.324E-02 RMM: 2 -0.260908089923E+03 -0.47079E-03 -0.58720E-03 281 0.829E-02 0.181E-02 RMM: 3 -0.260908106836E+03 -0.16913E-04 -0.37194E-04 275 0.201E-02 0.109E-02 RMM: 4 -0.260908104706E+03 0.21298E-05 -0.24381E-05 168 0.594E-03 381 T= 781. E= -.24772843E+03 F= -.26090810E+03 E0= -.26053198E+03 EK= 0.47448E+01 SP= 0.82E+01 SK= 0.28E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260769849055E+03 0.13826E+00 -0.80472E-02 266 0.337E-01 0.369E-02 RMM: 2 -0.260770313583E+03 -0.46453E-03 -0.60805E-03 278 0.837E-02 0.160E-02 RMM: 3 -0.260770334270E+03 -0.20687E-04 -0.40821E-04 275 0.209E-02 0.886E-03 RMM: 4 -0.260770333166E+03 0.11040E-05 -0.19813E-05 166 0.562E-03 382 T= 777. E= -.24772828E+03 F= -.26077033E+03 E0= -.26038617E+03 EK= 0.47200E+01 SP= 0.80E+01 SK= 0.28E+00 Information: wavefunction orthogonal band 121 0.8971 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260596540369E+03 0.17379E+00 -0.75454E-02 263 0.338E-01 0.382E-02 RMM: 2 -0.260596975151E+03 -0.43478E-03 -0.59296E-03 278 0.826E-02 0.133E-02 RMM: 3 -0.260596994057E+03 -0.18906E-04 -0.36543E-04 275 0.202E-02 0.840E-03 RMM: 4 -0.260596992951E+03 0.11068E-05 -0.17359E-05 163 0.542E-03 383 T= 767. E= -.24772663E+03 F= -.26059699E+03 E0= -.26020542E+03 EK= 0.46606E+01 SP= 0.79E+01 SK= 0.28E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260416208927E+03 0.18079E+00 -0.86901E-02 265 0.352E-01 0.373E-02 RMM: 2 -0.260416692103E+03 -0.48318E-03 -0.63307E-03 276 0.873E-02 0.163E-02 RMM: 3 -0.260416718629E+03 -0.26526E-04 -0.45396E-04 280 0.222E-02 0.881E-03 RMM: 4 -0.260416717735E+03 0.89315E-06 -0.23207E-05 169 0.592E-03 384 T= 756. E= -.24772417E+03 F= -.26041672E+03 E0= -.26001896E+03 EK= 0.45941E+01 SP= 0.78E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260268245430E+03 0.14847E+00 -0.11450E-01 267 0.375E-01 0.344E-02 RMM: 2 -0.260268756153E+03 -0.51072E-03 -0.66148E-03 281 0.942E-02 0.177E-02 RMM: 3 -0.260268775883E+03 -0.19731E-04 -0.43039E-04 282 0.230E-02 0.858E-03 RMM: 4 -0.260268774896E+03 0.98756E-06 -0.21380E-05 165 0.605E-03 385 T= 750. E= -.24772229E+03 F= -.26026877E+03 E0= -.25986655E+03 EK= 0.45592E+01 SP= 0.77E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260182321180E+03 0.86455E-01 -0.14763E-01 276 0.401E-01 0.328E-02 RMM: 2 -0.260182797453E+03 -0.47627E-03 -0.67827E-03 290 0.992E-02 0.187E-02 RMM: 3 -0.260182811695E+03 -0.14241E-04 -0.39060E-04 278 0.228E-02 0.948E-03 RMM: 4 -0.260182810373E+03 0.13223E-05 -0.25532E-05 166 0.633E-03 386 T= 755. E= -.24772224E+03 F= -.26018281E+03 E0= -.25977808E+03 EK= 0.45855E+01 SP= 0.76E+01 SK= 0.30E+00 Information: wavefunction orthogonal band 119 0.8995 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260162119640E+03 0.20692E-01 -0.13740E-01 276 0.391E-01 0.321E-02 RMM: 2 -0.260162539295E+03 -0.41966E-03 -0.60123E-03 290 0.942E-02 0.157E-02 RMM: 3 -0.260162558289E+03 -0.18993E-04 -0.36294E-04 278 0.217E-02 0.909E-03 RMM: 4 -0.260162556916E+03 0.13723E-05 -0.20050E-05 162 0.580E-03 387 T= 770. E= -.24772437E+03 F= -.26016256E+03 E0= -.25975705E+03 EK= 0.46779E+01 SP= 0.75E+01 SK= 0.30E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260180674971E+03 -0.18117E-01 -0.17448E-01 275 0.434E-01 0.342E-02 RMM: 2 -0.260181217529E+03 -0.54256E-03 -0.77381E-03 286 0.108E-01 0.161E-02 RMM: 3 -0.260181244645E+03 -0.27116E-04 -0.48125E-04 284 0.255E-02 0.847E-03 RMM: 4 -0.260181244238E+03 0.40696E-06 -0.25806E-05 164 0.657E-03 388 T= 792. E= -.24772804E+03 F= -.26018124E+03 E0= -.25977594E+03 EK= 0.48115E+01 SP= 0.73E+01 SK= 0.31E+00 Information: wavefunction orthogonal band 121 0.8943 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260189944048E+03 -0.86994E-02 -0.15818E-01 273 0.419E-01 0.348E-02 RMM: 2 -0.260190547039E+03 -0.60299E-03 -0.81176E-03 285 0.106E-01 0.166E-02 RMM: 3 -0.260190574946E+03 -0.27907E-04 -0.49562E-04 283 0.246E-02 0.812E-03 RMM: 4 -0.260190574571E+03 0.37585E-06 -0.27086E-05 172 0.631E-03 389 T= 813. E= -.24773187E+03 F= -.26019057E+03 E0= -.25978544E+03 EK= 0.49391E+01 SP= 0.72E+01 SK= 0.31E+00 Information: wavefunction orthogonal band 120 0.8925 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260140050241E+03 0.50525E-01 -0.12146E-01 273 0.388E-01 0.349E-02 RMM: 2 -0.260140534909E+03 -0.48467E-03 -0.66399E-03 283 0.961E-02 0.158E-02 RMM: 3 -0.260140557749E+03 -0.22840E-04 -0.41469E-04 280 0.227E-02 0.886E-03 RMM: 4 -0.260140556971E+03 0.77744E-06 -0.21333E-05 166 0.582E-03 390 T= 825. E= -.24773449E+03 F= -.26014056E+03 E0= -.25973450E+03 EK= 0.50109E+01 SP= 0.71E+01 SK= 0.30E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.260002091651E+03 0.13847E+00 -0.12120E-01 271 0.393E-01 0.387E-02 RMM: 2 -0.260002645873E+03 -0.55422E-03 -0.73112E-03 281 0.987E-02 0.183E-02 RMM: 3 -0.260002666505E+03 -0.20631E-04 -0.48724E-04 283 0.244E-02 0.849E-03 RMM: 4 -0.260002665915E+03 0.58953E-06 -0.25749E-05 167 0.616E-03 391 T= 823. E= -.24773450E+03 F= -.26000267E+03 E0= -.25959411E+03 EK= 0.49972E+01 SP= 0.70E+01 SK= 0.30E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259787517752E+03 0.21515E+00 -0.11865E-01 268 0.405E-01 0.420E-02 RMM: 2 -0.259788120688E+03 -0.60294E-03 -0.78172E-03 283 0.102E-01 0.165E-02 RMM: 3 -0.259788150452E+03 -0.29764E-04 -0.49168E-04 284 0.240E-02 0.936E-03 RMM: 4 -0.259788148775E+03 0.16771E-05 -0.22103E-05 165 0.619E-03 392 T= 808. E= -.24773173E+03 F= -.25978815E+03 E0= -.25937581E+03 EK= 0.49075E+01 SP= 0.69E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259549110178E+03 0.23904E+00 -0.14813E-01 265 0.446E-01 0.451E-02 RMM: 2 -0.259549837132E+03 -0.72695E-03 -0.91594E-03 285 0.114E-01 0.192E-02 RMM: 3 -0.259549860589E+03 -0.23457E-04 -0.51194E-04 284 0.254E-02 0.104E-02 RMM: 4 -0.259549858842E+03 0.17462E-05 -0.23061E-05 162 0.634E-03 393 T= 789. E= -.24772765E+03 F= -.25954986E+03 E0= -.25913340E+03 EK= 0.47922E+01 SP= 0.67E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259359039104E+03 0.19082E+00 -0.15904E-01 267 0.453E-01 0.460E-02 RMM: 2 -0.259359769282E+03 -0.73018E-03 -0.93802E-03 286 0.115E-01 0.157E-02 RMM: 3 -0.259359802711E+03 -0.33429E-04 -0.55722E-04 285 0.261E-02 0.849E-03 RMM: 4 -0.259359802394E+03 0.31705E-06 -0.26787E-05 167 0.649E-03 394 T= 777. E= -.24772497E+03 F= -.25935980E+03 E0= -.25894012E+03 EK= 0.47212E+01 SP= 0.66E+01 SK= 0.29E+00 Information: wavefunction orthogonal band 121 0.8998 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259268129484E+03 0.91673E-01 -0.13469E-01 270 0.417E-01 0.410E-02 RMM: 2 -0.259268732164E+03 -0.60268E-03 -0.78791E-03 288 0.105E-01 0.209E-02 RMM: 3 -0.259268746502E+03 -0.14338E-04 -0.44483E-04 281 0.240E-02 0.106E-02 RMM: 4 -0.259268744648E+03 0.18541E-05 -0.26930E-05 168 0.670E-03 395 T= 781. E= -.24772565E+03 F= -.25926874E+03 E0= -.25884779E+03 EK= 0.47457E+01 SP= 0.65E+01 SK= 0.30E+00 Information: wavefunction orthogonal band 119 0.8941 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259275823255E+03 -0.70768E-02 -0.11782E-01 267 0.402E-01 0.404E-02 RMM: 2 -0.259276456706E+03 -0.63345E-03 -0.80547E-03 284 0.104E-01 0.191E-02 RMM: 3 -0.259276474729E+03 -0.18024E-04 -0.46719E-04 286 0.241E-02 0.115E-02 RMM: 4 -0.259276471719E+03 0.30098E-05 -0.25571E-05 167 0.656E-03 396 T= 801. E= -.24772927E+03 F= -.25927647E+03 E0= -.25885677E+03 EK= 0.48684E+01 SP= 0.64E+01 SK= 0.30E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259336769658E+03 -0.60295E-01 -0.10344E-01 264 0.391E-01 0.449E-02 RMM: 2 -0.259337348472E+03 -0.57881E-03 -0.75973E-03 285 0.970E-02 0.188E-02 RMM: 3 -0.259337363105E+03 -0.14633E-04 -0.43558E-04 286 0.233E-02 0.100E-02 RMM: 4 -0.259337360842E+03 0.22631E-05 -0.26233E-05 170 0.641E-03 397 T= 831. E= -.24773344E+03 F= -.25933736E+03 E0= -.25892128E+03 EK= 0.50473E+01 SP= 0.63E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259393595725E+03 -0.56233E-01 -0.10107E-01 261 0.399E-01 0.486E-02 RMM: 2 -0.259394270924E+03 -0.67520E-03 -0.86256E-03 281 0.993E-02 0.178E-02 RMM: 3 -0.259394298231E+03 -0.27307E-04 -0.53293E-04 281 0.241E-02 0.889E-03 RMM: 4 -0.259394296755E+03 0.14765E-05 -0.24363E-05 169 0.629E-03 398 T= 860. E= -.24773629E+03 F= -.25939430E+03 E0= -.25898345E+03 EK= 0.52271E+01 SP= 0.61E+01 SK= 0.29E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259408222928E+03 -0.13925E-01 -0.12505E-01 265 0.427E-01 0.481E-02 RMM: 2 -0.259408968528E+03 -0.74560E-03 -0.94832E-03 281 0.109E-01 0.182E-02 RMM: 3 -0.259409007908E+03 -0.39380E-04 -0.63901E-04 286 0.268E-02 0.877E-03 RMM: 4 -0.259409007466E+03 0.44201E-06 -0.26629E-05 168 0.643E-03 399 T= 884. E= -.24773722E+03 F= -.25940901E+03 E0= -.25900356E+03 EK= 0.53685E+01 SP= 0.60E+01 SK= 0.28E+00 ###################################################################### bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) RMM: 1 -0.259371723423E+03 0.37284E-01 -0.15835E-01 265 0.456E-01 0.475E-02 RMM: 2 -0.259372680921E+03 -0.95750E-03 -0.11891E-02 285 0.121E-01 0.194E-02 RMM: 3 -0.259372724581E+03 -0.43661E-04 -0.77029E-04 289 0.291E-02 0.102E-02 RMM: 4 -0.259372722849E+03 0.17327E-05 -0.31122E-05 171 0.715E-03 400 T= 899. E= -.24773668E+03 F= -.25937272E+03 E0= -.25897146E+03 EK= 0.54601E+01 SP= 0.59E+01 SK= 0.26E+00 ###################################################################### bond charge predicted prediction of wavefunctions wavefunctions rotated ------------------------------------------------------------ Sender: LSF System Subject: Job 836982: <#! /bin/tcsh;#BSUB -n 1;#BSUB -W 100;#BSUB -q gpu;#BSUB -R "select[k20m]";#BSUB -gpu "num=1:mode=shared:mps=yes";#BSUB -o out.%J;#BSUB -e err.%J;#source /opt/intel/bin/compilervars.csh -arch intel64 -platform linux;#source /usr/local/apps/cuda/cuda.csh;#setenv LD_LIBRARY_PATH /lib64\:$LD_LIBRARY_PATH;module load vasp-tmp;mpirun -n 1 /usr/local/apps/VASP/gpu/vasp.5.4.1/bin/vasp_gpu> in cluster Done Job <#! /bin/tcsh;#BSUB -n 1;#BSUB -W 100;#BSUB -q gpu;#BSUB -R "select[k20m]";#BSUB -gpu "num=1:mode=shared:mps=yes";#BSUB -o out.%J;#BSUB -e err.%J;#source /opt/intel/bin/compilervars.csh -arch intel64 -platform linux;#source /usr/local/apps/cuda/cuda.csh;#setenv LD_LIBRARY_PATH /lib64\:$LD_LIBRARY_PATH;module load vasp-tmp;mpirun -n 1 /usr/local/apps/VASP/gpu/vasp.5.4.1/bin/vasp_gpu> was submitted from host by user in cluster at Fri Feb 21 16:16:26 2020 Job was executed on host(s) , in queue , as user in cluster at Fri Feb 21 16:16:33 2020 was used as the home directory. was used as the working directory. Started at Fri Feb 21 16:16:33 2020 Terminated at Fri Feb 21 16:41:29 2020 Results reported at Fri Feb 21 16:41:29 2020 Your job looked like: ------------------------------------------------------------ # LSBATCH: User input #! /bin/tcsh #BSUB -n 1 #BSUB -W 100 #BSUB -q gpu #BSUB -R "select[k20m]" #BSUB -gpu "num=1:mode=shared:mps=yes" #BSUB -o out.%J #BSUB -e err.%J #source /opt/intel/bin/compilervars.csh -arch intel64 -platform linux #source /usr/local/apps/cuda/cuda.csh #setenv LD_LIBRARY_PATH /lib64\:$LD_LIBRARY_PATH module load vasp-tmp mpirun -n 1 /usr/local/apps/VASP/gpu/vasp.5.4.1/bin/vasp_gpu ------------------------------------------------------------ Successfully completed. Resource usage summary: CPU time : 1951.00 sec. Max Memory : 368.56 MB Average Memory : 355.32 MB Total Requested Memory : - Delta Memory : - Max Swap : - Max Processes : 9 Max Threads : 17 Run time : 1514 sec. Turnaround time : 1503 sec. The output (if any) is above this job summary. PS: Read file for stderr output of this job.