Xtal Volume : 153.531250000000 Lattice Vectors: A : 4.25000000000000 4.25000000000000 0.000000000000000 B : 0.000000000000000 4.25000000000000 4.25000000000000 C : 4.25000000000000 0.000000000000000 4.25000000000000 # Starting SCF on date 07/26/2007, 12:00:25.540 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Zn1 Zn 0.0000000E+00 0.0000000E+00 0.0000000E+00 # O1 O 2.1250000E+00 2.1250000E+00 2.1250000E+00 # SCF results generated on date 07/26/2007, 12:03:59.788 RelaxElectrons: Converged in 25 iterations with a final Energy error of 9.535619938105810E-008 RelaxElectrons: Cohesive Energy: 0.683005741319334 RelaxElectrons: # iterations : 25 / 50 RelaxElectrons: Tolerance : 9.535619938105810E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 273 * -8.46921424408458 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 274 * -5.36822381292065 * 3.125000000000000E-002 * 1 T 275 * -5.36817173481524 * 3.125000000000000E-002 * 1 T 276 * -5.36816967984310 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 277 * -1.10006990852405 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 278 * -0.230050463756941 * 3.125000000000000E-002 * 1 T 279 * -0.222940882866527 * 3.125000000000000E-002 * 1 T 280 * -0.222935527084510 * 3.125000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 281 * -0.127774038365102 * 3.125000000000000E-002 * 1 T 282 * -0.127773297735324 * 3.125000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 283 * 0.153157177499426 * 3.125000000000000E-002 * 1 T 284 * 0.217558246926575 * 3.125000000000000E-002 * 1 T 285 * 0.217558432473778 * 3.125000000000000E-002 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 286 * 0.370301928387920 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 287 * 1.14213962545481 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 288 * 1.23996491350689 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 290 * -8.46918041089189 * 9.375000000000000E-002 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 3 291 * -5.36842480252492 * 9.375000000000000E-002 * 2 T 292 * -5.36825799363532 * 9.375000000000000E-002 * 2 T 293 * -5.36822123637886 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 294 * -1.06820471393675 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 3 295 * -0.233690540978339 * 9.375000000000000E-002 * 2 T 296 * -0.209322157726836 * 9.375000000000000E-002 * 2 T 297 * -0.208776350065846 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 2 298 * -0.130320685162435 * 9.375000000000000E-002 * 2 T 299 * -0.121201181819980 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 300 * 1.818117900748854E-002 * 9.375000000000000E-002 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 2 301 * 0.140249719877030 * 9.375000000000000E-002 * 2 T 302 * 0.192243761099132 * 9.375000000000000E-002 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 303 * 0.558721657277095 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 0.964759446248888 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 1.11433760026454 * 0.000000000000000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * -8.46917941658503 * 9.375000000000000E-002 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 3 308 * -5.36856055383684 * 9.375000000000000E-002 * 3 T 309 * -5.36828089968857 * 9.375000000000000E-002 * 3 T 310 * -5.36825682580844 * 9.375000000000000E-002 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * -1.04839165863340 * 9.375000000000000E-002 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 3 312 * -0.215727604448562 * 9.375000000000000E-002 * 3 T 313 * -0.199682114114022 * 9.375000000000000E-002 * 3 T 314 * -0.196683645910035 * 9.375000000000000E-002 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 3 315 * -0.119495745159411 * 9.375000000000000E-002 * 3 T 316 * -0.117404830104469 * 9.375000000000000E-002 * 3 T 317 * -9.005796564208929E-002 * 9.375000000000000E-002 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 318 * 0.132955778857515 * 9.375000000000000E-002 * 3 T 319 * 0.149550506172468 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 0.686794748268131 * 0.000000000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 321 * 0.823631139449670 * 0.000000000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 322 * 1.12556728494718 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 289 * -8.46917599809126 * 9.375000000000000E-002 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 3 306 * -5.36833604379307 * 9.375000000000000E-002 * 4 T 323 * -5.36821704437189 * 9.375000000000000E-002 * 4 T 324 * -5.36821253744175 * 9.375000000000000E-002 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * -1.08180191960040 * 9.375000000000000E-002 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 3 326 * -0.241163138259216 * 9.375000000000000E-002 * 4 T 327 * -0.211538830890772 * 9.375000000000000E-002 * 4 T 328 * -0.210029689834919 * 9.375000000000000E-002 * 4 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 329 * -0.132545403611841 * 9.375000000000000E-002 * 4 T 330 * -0.123365383746349 * 9.375000000000000E-002 * 4 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 331 * 8.416573089698529E-002 * 9.375000000000000E-002 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 2 332 * 0.178753554783934 * 9.375000000000000E-002 * 4 T 333 * 0.185426038411303 * 9.375000000000000E-002 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 334 * 0.480898410983617 * 0.000000000000000 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 335 * 1.04540595892510 * 0.000000000000000 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 1.19829461316033 * 0.000000000000000 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * -8.46916719049169 * 9.375000000000000E-002 * 5 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 3 338 * -5.36845470824445 * 9.375000000000000E-002 * 5 T 339 * -5.36828868322757 * 9.375000000000000E-002 * 5 T 340 * -5.36827190039421 * 9.375000000000000E-002 * 5 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 341 * -1.05537372838693 * 9.375000000000000E-002 * 5 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 5 342 * -0.250430517712587 * 9.375000000000000E-002 * 5 T 343 * -0.188817664382663 * 9.375000000000000E-002 * 5 T 344 * -0.187631468630417 * 9.375000000000000E-002 * 5 T 345 * -0.134256227868101 * 9.375000000000000E-002 * 5 T 346 * -0.118460774155589 * 9.375000000000000E-002 * 5 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 347 * 2.198831453477874E-002 * 9.375000000000000E-002 * 5 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 2 348 * 0.113274724135520 * 9.375000000000000E-002 * 5 T 349 * 0.119078481519376 * 9.375000000000000E-002 * 5 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 350 * 0.593803666730637 * 0.000000000000000 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 0.962816115311307 * 0.000000000000000 * 5 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 1.08766642733313 * 0.000000000000000 * 5 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -8.46917106112252 * 0.187500000000000 * 6 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 3 34 * -5.36850438571293 * 0.187500000000000 * 6 T 51 * -5.36840308191093 * 0.187500000000000 * 6 T 68 * -5.36831896092724 * 0.187500000000000 * 6 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -1.03604041907114 * 0.187500000000000 * 6 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 6 102 * -0.229371677823516 * 0.187500000000000 * 6 T 119 * -0.180031564937171 * 0.187500000000000 * 6 T 136 * -0.152945577245160 * 0.187500000000000 * 6 T 153 * -0.126565335512720 * 0.187500000000000 * 6 T 170 * -9.946088143788950E-002 * 0.187500000000000 * 6 T 187 * -7.077255307686674E-002 * 0.187500000000000 * 6 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 2 204 * 2.519230182121151E-002 * 0.187500000000000 * 6 T 221 * 8.372539180895032E-002 * 0.187500000000000 * 6 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 238 * 0.734474742211044 * 0.000000000000000 * 6 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 255 * 0.902333311067657 * 0.000000000000000 * 6 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 272 * 1.01665890336353 * 0.000000000000000 * 6 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * -8.46917533723199 * 0.187500000000000 * 7 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 3 19 * -5.36849481404476 * 0.187500000000000 * 7 T 20 * -5.36832646009233 * 0.187500000000000 * 7 T 21 * -5.36826698374903 * 0.187500000000000 * 7 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * -1.04919825425933 * 0.187500000000000 * 7 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 5 23 * -0.226245218353615 * 0.187500000000000 * 7 T 24 * -0.201608479724260 * 0.187500000000000 * 7 T 25 * -0.185978506654248 * 0.187500000000000 * 7 T 26 * -0.127427739294312 * 0.187500000000000 * 7 T 27 * -0.116865727000268 * 0.187500000000000 * 7 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * -3.647639694745740E-002 * 0.187500000000000 * 7 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 2 29 * 8.273152156715570E-002 * 0.187500000000000 * 7 T 30 * 0.143066062598582 * 0.187500000000000 * 7 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 0.675665771535071 * 0.000000000000000 * 7 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 0.899487816833305 * 0.000000000000000 * 7 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 1.03952766673105 * 0.000000000000000 * 7 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * -8.46916837867904 * 9.375000000000000E-002 * 8 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 3 36 * -5.36854439113969 * 9.375000000000000E-002 * 8 T 37 * -5.36834647410672 * 9.375000000000000E-002 * 8 T 38 * -5.36831229800134 * 9.375000000000000E-002 * 8 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * -1.03637757067021 * 9.375000000000000E-002 * 8 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 40 * -0.251960297621909 * 9.375000000000000E-002 * 8 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 4 41 * -0.165037071100916 * 9.375000000000000E-002 * 8 T 42 * -0.161530233123728 * 9.375000000000000E-002 * 8 T 43 * -0.120736607353811 * 9.375000000000000E-002 * 8 T 44 * -0.116575537165883 * 9.375000000000000E-002 * 8 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * -2.706041433022209E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 2 46 * 4.520044228615402E-002 * 9.375000000000000E-002 * 8 T 47 * 7.111395828082691E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 0.637627269216715 * 0.000000000000000 * 8 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * 0.932775511523244 * 0.000000000000000 * 8 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 50 * 1.04854968457924 * 0.000000000000000 * 8 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 52 * -8.46917532753852 * 0.187500000000000 * 9 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 3 53 * -5.36849560021720 * 0.187500000000000 * 9 T 54 * -5.36832620972516 * 0.187500000000000 * 9 T 55 * -5.36826650111949 * 0.187500000000000 * 9 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 56 * -1.04919801350987 * 0.187500000000000 * 9 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 5 57 * -0.226246271587899 * 0.187500000000000 * 9 T 58 * -0.201605011511019 * 0.187500000000000 * 9 T 59 * -0.185976874606207 * 0.187500000000000 * 9 T 60 * -0.127427483892984 * 0.187500000000000 * 9 T 61 * -0.116868457518042 * 0.187500000000000 * 9 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -3.648002076066492E-002 * 0.187500000000000 * 9 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 2 63 * 8.273136984862164E-002 * 0.187500000000000 * 9 T 64 * 0.143067691533426 * 0.187500000000000 * 9 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * 0.675664850238232 * 0.000000000000000 * 9 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.899491928478947 * 0.000000000000000 * 9 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * 1.03952816434745 * 0.000000000000000 * 9 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 69 * -8.46917592838145 * 9.375000000000000E-002 * 10 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 3 70 * -5.36833742477448 * 9.375000000000000E-002 * 10 T 71 * -5.36821541048770 * 9.375000000000000E-002 * 10 T 72 * -5.36821267143427 * 9.375000000000000E-002 * 10 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -1.08180162778660 * 9.375000000000000E-002 * 10 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 3 74 * -0.241165081331863 * 9.375000000000000E-002 * 10 T 75 * -0.211540416183891 * 9.375000000000000E-002 * 10 T 76 * -0.210024790766521 * 9.375000000000000E-002 * 10 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 2 77 * -0.132545726913481 * 9.375000000000000E-002 * 10 T 78 * -0.123365150163625 * 9.375000000000000E-002 * 10 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 8.416453870853713E-002 * 9.375000000000000E-002 * 10 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 2 80 * 0.178752263020441 * 9.375000000000000E-002 * 10 T 81 * 0.185426131718468 * 9.375000000000000E-002 * 10 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.480899326515130 * 0.000000000000000 * 10 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * 1.04540571934996 * 0.000000000000000 * 10 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * 1.19829691943045 * 0.000000000000000 * 10 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 86 * -8.46917694578659 * 3.125000000000000E-002 * 11 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 3 87 * -5.36852000177941 * 3.125000000000000E-002 * 11 T 88 * -5.36823519307216 * 3.125000000000000E-002 * 11 T 89 * -5.36823322115741 * 3.125000000000000E-002 * 11 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -1.05959621977136 * 3.125000000000000E-002 * 11 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 3 91 * -0.226534514825486 * 3.125000000000000E-002 * 11 T 92 * -0.207707539369006 * 3.125000000000000E-002 * 11 T 93 * -0.207704482883188 * 3.125000000000000E-002 * 11 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 2 94 * -0.122523151354234 * 3.125000000000000E-002 * 11 T 95 * -0.122511476042080 * 3.125000000000000E-002 * 11 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * -4.651268934686500E-002 * 3.125000000000000E-002 * 11 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 2 97 * 0.175165006085338 * 3.125000000000000E-002 * 11 T 98 * 0.175166981535512 * 3.125000000000000E-002 * 11 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * 0.593662071887926 * 0.000000000000000 * 11 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 1 100 * 0.876603230675951 * 0.000000000000000 * 11 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * 1.21778432851773 * 0.000000000000000 * 11 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * -8.46917437529914 * 9.375000000000000E-002 * 12 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 3 104 * -5.36851657747661 * 9.375000000000000E-002 * 12 T 105 * -5.36838482673997 * 9.375000000000000E-002 * 12 T 106 * -5.36827746210569 * 9.375000000000000E-002 * 12 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * -1.04117023746540 * 9.375000000000000E-002 * 12 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 6 108 * -0.219580338253219 * 9.375000000000000E-002 * 12 T 109 * -0.187966932681025 * 9.375000000000000E-002 * 12 T 110 * -0.167800349983835 * 9.375000000000000E-002 * 12 T 111 * -0.124638933717155 * 9.375000000000000E-002 * 12 T 112 * -0.119534036750203 * 9.375000000000000E-002 * 12 T 113 * -7.809007368463202E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * 4.867037972424527E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * 0.132003235212061 * 9.375000000000000E-002 * 12 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 2 116 * 0.780168668449430 * 0.000000000000000 * 12 T 117 * 0.810885940951765 * 0.000000000000000 * 12 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * 1.01671965815009 * 0.000000000000000 * 12 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * -8.46916833458138 * 9.375000000000000E-002 * 13 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 3 121 * -5.36854376915380 * 9.375000000000000E-002 * 13 T 122 * -5.36834552290353 * 9.375000000000000E-002 * 13 T 123 * -5.36831390190041 * 9.375000000000000E-002 * 13 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * -1.03637763241967 * 9.375000000000000E-002 * 13 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * -0.251961123389998 * 9.375000000000000E-002 * 13 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 4 126 * -0.165040308134931 * 9.375000000000000E-002 * 13 T 127 * -0.161526167096416 * 9.375000000000000E-002 * 13 T 128 * -0.120734686754107 * 9.375000000000000E-002 * 13 T 129 * -0.116574634457084 * 9.375000000000000E-002 * 13 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * -2.705719075547724E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 4.519712002945211E-002 * 9.375000000000000E-002 * 13 T 132 * 7.111627128144807E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 0.637626297661525 * 0.000000000000000 * 13 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 1 134 * 0.932771564877107 * 0.000000000000000 * 13 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 135 * 1.04855235315416 * 0.000000000000000 * 13 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -8.46917427327573 * 9.375000000000000E-002 * 14 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 3 138 * -5.36851663223053 * 9.375000000000000E-002 * 14 T 139 * -5.36838637907113 * 9.375000000000000E-002 * 14 T 140 * -5.36827602681721 * 9.375000000000000E-002 * 14 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * -1.04116984956758 * 9.375000000000000E-002 * 14 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 6 142 * -0.219577424628931 * 9.375000000000000E-002 * 14 T 143 * -0.187963815852874 * 9.375000000000000E-002 * 14 T 144 * -0.167804083640782 * 9.375000000000000E-002 * 14 T 145 * -0.124639713234991 * 9.375000000000000E-002 * 14 T 146 * -0.119536840111507 * 9.375000000000000E-002 * 14 T 147 * -7.809076688782926E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * 4.866685446477474E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 0.132003668181091 * 9.375000000000000E-002 * 14 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 2 150 * 0.780165558243546 * 0.000000000000000 * 14 T 151 * 0.810897705016112 * 0.000000000000000 * 14 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 1.01671711859393 * 0.000000000000000 * 14 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * -8.46917095221930 * 0.187500000000000 * 15 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 3 155 * -5.36850519694034 * 0.187500000000000 * 15 T 156 * -5.36840366629097 * 0.187500000000000 * 15 T 157 * -5.36831763721639 * 0.187500000000000 * 15 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * -1.03604009031990 * 0.187500000000000 * 15 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 6 159 * -0.229370257947161 * 0.187500000000000 * 15 T 160 * -0.180024055082636 * 0.187500000000000 * 15 T 161 * -0.152948174862182 * 0.187500000000000 * 15 T 162 * -0.126567068899335 * 0.187500000000000 * 15 T 163 * -9.946348063119034E-002 * 0.187500000000000 * 15 T 164 * -7.077785020210797E-002 * 0.187500000000000 * 15 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 2 165 * 2.519220119760281E-002 * 0.187500000000000 * 15 T 166 * 8.372624778525841E-002 * 0.187500000000000 * 15 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 167 * 0.734476482181134 * 0.000000000000000 * 15 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 1 168 * 0.902346173500245 * 0.000000000000000 * 15 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * 1.01664892646988 * 0.000000000000000 * 15 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * -8.46917954307556 * 9.375000000000000E-002 * 16 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 3 172 * -5.36856235407972 * 9.375000000000000E-002 * 16 T 173 * -5.36828041487957 * 9.375000000000000E-002 * 16 T 174 * -5.36825531751229 * 9.375000000000000E-002 * 16 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 1 175 * -1.04839056572970 * 9.375000000000000E-002 * 16 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 3 176 * -0.215726048826114 * 9.375000000000000E-002 * 16 T 177 * -0.199678340040764 * 9.375000000000000E-002 * 16 T 178 * -0.196686171343636 * 9.375000000000000E-002 * 16 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 3 179 * -0.119496765287248 * 9.375000000000000E-002 * 16 T 180 * -0.117408324966004 * 9.375000000000000E-002 * 16 T 181 * -9.006217856346685E-002 * 9.375000000000000E-002 * 16 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 2 182 * 0.132953523572479 * 9.375000000000000E-002 * 16 T 183 * 0.149548264656562 * 9.375000000000000E-002 * 16 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 1 184 * 0.686807246697282 * 0.000000000000000 * 16 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * 0.823625058166119 * 0.000000000000000 * 16 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 1.12556905579834 * 0.000000000000000 * 16 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * -8.46917685604114 * 3.125000000000000E-002 * 17 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 3 189 * -5.36852017159346 * 3.125000000000000E-002 * 17 T 190 * -5.36823505221681 * 3.125000000000000E-002 * 17 T 191 * -5.36823314122841 * 3.125000000000000E-002 * 17 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * -1.05959614812866 * 3.125000000000000E-002 * 17 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 3 193 * -0.226534352524671 * 3.125000000000000E-002 * 17 T 194 * -0.207707877543918 * 3.125000000000000E-002 * 17 T 195 * -0.207704291025375 * 3.125000000000000E-002 * 17 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 2 196 * -0.122523288506973 * 3.125000000000000E-002 * 17 T 197 * -0.122511947891109 * 3.125000000000000E-002 * 17 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 1 198 * -4.651280500835648E-002 * 3.125000000000000E-002 * 17 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 2 199 * 0.175164585537759 * 3.125000000000000E-002 * 17 T 200 * 0.175167060970205 * 3.125000000000000E-002 * 17 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * 0.593662034929021 * 0.000000000000000 * 17 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 202 * 0.876602927553955 * 0.000000000000000 * 17 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 1 203 * 1.21778459430194 * 0.000000000000000 * 17 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * -8.46916727869601 * 9.375000000000000E-002 * 18 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 3 206 * -5.36845478685509 * 9.375000000000000E-002 * 18 T 207 * -5.36828712687175 * 9.375000000000000E-002 * 18 T 208 * -5.36827320881910 * 9.375000000000000E-002 * 18 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * -1.05537374022224 * 9.375000000000000E-002 * 18 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 5 210 * -0.250431261302010 * 9.375000000000000E-002 * 18 T 211 * -0.188811055414381 * 9.375000000000000E-002 * 18 T 212 * -0.187634348038623 * 9.375000000000000E-002 * 18 T 213 * -0.134257140363724 * 9.375000000000000E-002 * 18 T 214 * -0.118461770874638 * 9.375000000000000E-002 * 18 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * 2.198472291281820E-002 * 9.375000000000000E-002 * 18 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 2 216 * 0.113278217714020 * 9.375000000000000E-002 * 18 T 217 * 0.119078553759685 * 9.375000000000000E-002 * 18 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 0.593802519816612 * 0.000000000000000 * 18 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 1 219 * 0.962817062665071 * 0.000000000000000 * 18 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 220 * 1.08766717869676 * 0.000000000000000 * 18 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 1 222 * -8.46918032135325 * 9.375000000000000E-002 * 19 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 3 223 * -5.36842658007125 * 9.375000000000000E-002 * 19 T 224 * -5.36825792270193 * 9.375000000000000E-002 * 19 T 225 * -5.36821976881345 * 9.375000000000000E-002 * 19 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * -1.06820407717493 * 9.375000000000000E-002 * 19 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 3 227 * -0.233697038998751 * 9.375000000000000E-002 * 19 T 228 * -0.209317342020756 * 9.375000000000000E-002 * 19 T 229 * -0.208771790677656 * 9.375000000000000E-002 * 19 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 2 230 * -0.130322525360616 * 9.375000000000000E-002 * 19 T 231 * -0.121203212734933 * 9.375000000000000E-002 * 19 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 1 232 * 1.817780733860660E-002 * 9.375000000000000E-002 * 19 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 2 233 * 0.140248064141845 * 9.375000000000000E-002 * 19 T 234 * 0.192243020183361 * 9.375000000000000E-002 * 19 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 1 235 * 0.558724437387486 * 0.000000000000000 * 19 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 1 236 * 0.964760140854497 * 0.000000000000000 * 19 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 1 237 * 1.11434100049284 * 0.000000000000000 * 19 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 239 * -8.46921431402283 * 3.125000000000000E-002 * 20 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 3 240 * -5.36822388448567 * 3.125000000000000E-002 * 20 T 241 * -5.36817170769192 * 3.125000000000000E-002 * 20 T 242 * -5.36816960483690 * 3.125000000000000E-002 * 20 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 1 243 * -1.10006993434100 * 3.125000000000000E-002 * 20 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 3 244 * -0.230049949315234 * 3.125000000000000E-002 * 20 T 245 * -0.222941000868319 * 3.125000000000000E-002 * 20 T 246 * -0.222935585676107 * 3.125000000000000E-002 * 20 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 2 247 * -0.127773947426162 * 3.125000000000000E-002 * 20 T 248 * -0.127773466101288 * 3.125000000000000E-002 * 20 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 3 249 * 0.153157143440716 * 3.125000000000000E-002 * 20 T 250 * 0.217558122065803 * 3.125000000000000E-002 * 20 T 251 * 0.217558356823842 * 3.125000000000000E-002 * 20 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 1 252 * 0.370301874727628 * 0.000000000000000 * 20 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 1 253 * 1.14213928110646 * 0.000000000000000 * 20 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 1 254 * 1.23996507639109 * 0.000000000000000 * 20 T RelaxElectrons: Ntot = 26.0000000000000 Exiting PAW program