Xtal Volume : 68.6562500000000 Lattice Vectors: A : 3.25000000000000 3.25000000000000 0.000000000000000 B : 0.000000000000000 3.25000000000000 3.25000000000000 C : 3.25000000000000 0.000000000000000 3.25000000000000 # Starting SCF on date 05/30/2007, 11:38:31.173 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # B1 B 0.0000000E+00 0.0000000E+00 0.0000000E+00 # N1 N 1.6250000E+00 1.6250000E+00 1.6250000E+00 # SCF results generated on date 05/30/2007, 11:38:56.072 RelaxElectrons: Converged in 7 iterations with a final Energy error of 8.636757797830796E-008 RelaxElectrons: Cohesive Energy: 1.30746758170397 RelaxElectrons: # iterations : 7 / 50 RelaxElectrons: Tolerance : 8.636757797830796E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * -0.817536491126013 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * 0.620714798154738 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 2 107 * 0.740786632458806 * 3.125000000000000E-002 * 1 T 108 * 0.740825855559300 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 109 * 1.50996628719945 * 0.000000000000000 * 1 T 110 * 1.50998191919436 * 0.000000000000000 * 1 T 111 * 1.51541968464572 * 0.000000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 112 * 1.78691513769634 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 297 * 2.67768998218054 * 0.000000000000000 * 1 T 298 * 2.67778249274432 * 0.000000000000000 * 1 T 299 * 2.67778987078654 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 300 * 3.01297292620096 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 301 * 3.38979857400976 * 0.000000000000000 * 1 T 302 * 3.38981024770091 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 303 * 3.80247624075690 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 4.63049600791144 * 0.000000000000000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * -0.653787899088036 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * 0.237549073206065 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * 0.507784808753077 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 116 * 0.671676324988875 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 3 117 * 1.61525261137607 * 0.000000000000000 * 2 T 118 * 1.63043021176831 * 0.000000000000000 * 2 T 119 * 1.67079916135137 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 1.95232658681634 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 2.44799992783724 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 306 * 2.55509299015212 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * 2.95988332716815 * 0.000000000000000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 308 * 3.15451063930159 * 0.000000000000000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 309 * 3.76801631476242 * 0.000000000000000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 310 * 4.05505735608134 * 0.000000000000000 * 2 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * 4.27627638901736 * 0.000000000000000 * 2 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 312 * 4.52292265722394 * 0.000000000000000 * 2 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -0.469831961363360 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * -7.143147180545764E-002 * 9.375000000000000E-002 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 2 123 * 0.523219110556231 * 9.375000000000000E-002 * 3 T 124 * 0.558310868537195 * 9.375000000000000E-002 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * 1.51315977762835 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 2 126 * 1.71357241315275 * 0.000000000000000 * 3 T 127 * 1.75282416997788 * 0.000000000000000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 128 * 2.04745747214680 * 0.000000000000000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 313 * 2.50824934129231 * 0.000000000000000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 3 314 * 2.94462257763770 * 0.000000000000000 * 3 T 315 * 2.96256090997548 * 0.000000000000000 * 3 T 316 * 3.01976865840216 * 0.000000000000000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 317 * 3.58776225847100 * 0.000000000000000 * 3 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 318 * 3.88128783533349 * 0.000000000000000 * 3 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 319 * 4.39983626893467 * 0.000000000000000 * 3 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 5.02468180979847 * 0.000000000000000 * 3 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * -0.733664851002690 * 9.375000000000000E-002 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 0.432857168383043 * 9.375000000000000E-002 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 0.602278473401275 * 9.375000000000000E-002 * 4 T 132 * 0.657759742466535 * 9.375000000000000E-002 * 4 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 1.43185099355672 * 0.000000000000000 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 2 134 * 1.69473290488723 * 0.000000000000000 * 4 T 135 * 1.71229728757384 * 0.000000000000000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * 1.84375991669238 * 0.000000000000000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 321 * 2.29810015356677 * 0.000000000000000 * 4 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 2 322 * 2.85861465639888 * 0.000000000000000 * 4 T 323 * 2.87820812393251 * 0.000000000000000 * 4 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 324 * 3.10289322940660 * 0.000000000000000 * 4 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * 3.54229231354283 * 0.000000000000000 * 4 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 326 * 3.75796008268368 * 0.000000000000000 * 4 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 327 * 4.37474301420312 * 0.000000000000000 * 4 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 328 * 4.45335030318078 * 0.000000000000000 * 4 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.576192853110637 * 9.375000000000000E-002 * 5 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * 0.260883136974835 * 9.375000000000000E-002 * 5 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 2 139 * 0.451078601372363 * 9.375000000000000E-002 * 5 T 140 * 0.463806090025482 * 9.375000000000000E-002 * 5 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 1.30087754724248 * 0.000000000000000 * 5 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 142 * 1.67241313852845 * 0.000000000000000 * 5 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 2 143 * 1.97282005531344 * 0.000000000000000 * 5 T 144 * 1.97480050514656 * 0.000000000000000 * 5 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 329 * 2.39131003364701 * 0.000000000000000 * 5 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 330 * 2.99050786777524 * 0.000000000000000 * 5 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 331 * 3.19462669009012 * 0.000000000000000 * 5 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 332 * 3.36630985451110 * 0.000000000000000 * 5 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 333 * 3.82142017809534 * 0.000000000000000 * 5 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 334 * 3.97986307314064 * 0.000000000000000 * 5 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 335 * 4.21037461646774 * 0.000000000000000 * 5 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 4.50332880526942 * 0.000000000000000 * 5 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * -0.361724881286773 * 0.187500000000000 * 6 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 338 * 7.391365106640251E-002 * 0.187500000000000 * 6 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 339 * 0.227865069399863 * 0.187500000000000 * 6 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 340 * 0.355232242926963 * 0.187500000000000 * 6 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 341 * 1.41618135371938 * 0.000000000000000 * 6 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 342 * 1.79858357914799 * 0.000000000000000 * 6 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 343 * 1.96375751614107 * 0.000000000000000 * 6 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 344 * 2.17560581166085 * 0.000000000000000 * 6 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 345 * 2.32937531411788 * 0.000000000000000 * 6 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 346 * 2.90689580450042 * 0.000000000000000 * 6 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 347 * 3.07796301999224 * 0.000000000000000 * 6 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 348 * 3.45360123813460 * 0.000000000000000 * 6 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 349 * 4.01361158243358 * 0.000000000000000 * 6 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 350 * 4.11325491309005 * 0.000000000000000 * 6 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 4.41999509322086 * 0.000000000000000 * 6 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 4.61482872791203 * 0.000000000000000 * 6 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * -0.508685454406598 * 0.187500000000000 * 7 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * 9.698921909961825E-002 * 0.187500000000000 * 7 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * 0.381653377155799 * 0.187500000000000 * 7 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 172 * 0.522635436090131 * 0.187500000000000 * 7 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 173 * 1.50704496758330 * 0.000000000000000 * 7 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * 1.68355583176002 * 0.000000000000000 * 7 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 2 175 * 1.94528591118664 * 0.000000000000000 * 7 T 176 * 1.97681944462606 * 0.000000000000000 * 7 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 177 * 2.39890103133117 * 0.000000000000000 * 7 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 1 178 * 2.79251535383011 * 0.000000000000000 * 7 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 179 * 3.02695045550316 * 0.000000000000000 * 7 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 180 * 3.30941676119236 * 0.000000000000000 * 7 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 181 * 3.80598157888967 * 0.000000000000000 * 7 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 182 * 4.00547540189288 * 0.000000000000000 * 7 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 183 * 4.29184442911891 * 0.000000000000000 * 7 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 184 * 4.39090926903853 * 0.000000000000000 * 7 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 1 161 * -0.391341587334282 * 9.375000000000000E-002 * 8 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 162 * 0.103112424355017 * 9.375000000000000E-002 * 8 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * 0.287502862776392 * 9.375000000000000E-002 * 8 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * 0.386349582462094 * 9.375000000000000E-002 * 8 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 165 * 1.19148023482574 * 0.000000000000000 * 8 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 1 166 * 1.58527101417926 * 0.000000000000000 * 8 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 2 167 * 2.19892012078446 * 0.000000000000000 * 8 T 168 * 2.22119815540108 * 0.000000000000000 * 8 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * 2.49368035052526 * 0.000000000000000 * 8 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 2.98687670785058 * 0.000000000000000 * 8 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * 3.25099905547114 * 0.000000000000000 * 8 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * 3.56625968644469 * 0.000000000000000 * 8 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * 3.78951234707245 * 0.000000000000000 * 8 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 1 190 * 4.13239182003879 * 0.000000000000000 * 8 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 191 * 4.37556412130205 * 0.000000000000000 * 8 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * 4.54874253924990 * 0.000000000000000 * 8 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * -0.508685673758181 * 0.187500000000000 * 9 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 9.699668733210794E-002 * 0.187500000000000 * 9 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 0.381663874141897 * 0.187500000000000 * 9 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 0.522612273316263 * 0.187500000000000 * 9 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * 1.50707456217337 * 0.000000000000000 * 9 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * 1.68353022667640 * 0.000000000000000 * 9 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 2 159 * 1.94525556783113 * 0.000000000000000 * 9 T 160 * 1.97682114750335 * 0.000000000000000 * 9 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 193 * 2.39891834734122 * 0.000000000000000 * 9 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 1 194 * 2.79252538594780 * 0.000000000000000 * 9 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 195 * 3.02696879307858 * 0.000000000000000 * 9 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 1 196 * 3.30942605904878 * 0.000000000000000 * 9 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 197 * 3.80599171461361 * 0.000000000000000 * 9 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 1 198 * 4.00547605994517 * 0.000000000000000 * 9 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 199 * 4.29190784733528 * 0.000000000000000 * 9 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 200 * 4.39104976562104 * 0.000000000000000 * 9 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 1 145 * -0.733664638483663 * 9.375000000000000E-002 * 10 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * 0.432879614207734 * 9.375000000000000E-002 * 10 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 2 147 * 0.602258445310191 * 9.375000000000000E-002 * 10 T 148 * 0.657754128887354 * 9.375000000000000E-002 * 10 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 1.43184981722416 * 0.000000000000000 * 10 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 2 150 * 1.69473540822608 * 0.000000000000000 * 10 T 151 * 1.71229241392591 * 0.000000000000000 * 10 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 1.84375177209260 * 0.000000000000000 * 10 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * 2.29810373578609 * 0.000000000000000 * 10 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 2 202 * 2.85860289252644 * 0.000000000000000 * 10 T 203 * 2.87822440800070 * 0.000000000000000 * 10 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 1 204 * 3.10291007805822 * 0.000000000000000 * 10 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * 3.54219723043957 * 0.000000000000000 * 10 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 206 * 3.75794508611013 * 0.000000000000000 * 10 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 1 207 * 4.37420897774824 * 0.000000000000000 * 10 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 208 * 4.45249184183880 * 0.000000000000000 * 10 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -0.581840775665949 * 3.125000000000000E-002 * 11 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * 3.757255065248712E-002 * 3.125000000000000E-002 * 11 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 2 19 * 0.626860637257631 * 3.125000000000000E-002 * 11 T 20 * 0.626901738412621 * 3.125000000000000E-002 * 11 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 3 21 * 1.61357267138959 * 0.000000000000000 * 11 T 22 * 1.61361618976888 * 0.000000000000000 * 11 T 23 * 1.63988618708531 * 0.000000000000000 * 11 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 1.99495922582661 * 0.000000000000000 * 11 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * 2.63150225343286 * 0.000000000000000 * 11 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 2 210 * 2.75489110897059 * 0.000000000000000 * 11 T 211 * 2.75491592659171 * 0.000000000000000 * 11 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 1 212 * 3.03446678807618 * 0.000000000000000 * 11 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 2 213 * 3.82549620142418 * 0.000000000000000 * 11 T 214 * 3.82552062520624 * 0.000000000000000 * 11 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * 4.36780350219629 * 0.000000000000000 * 11 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 1 216 * 4.98091776948069 * 0.000000000000000 * 11 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -0.409886613608081 * 9.375000000000000E-002 * 12 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * 6.005255029248676E-003 * 9.375000000000000E-002 * 12 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * 0.279581785016931 * 9.375000000000000E-002 * 12 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * 0.512131130918067 * 9.375000000000000E-002 * 12 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * 1.42524242611929 * 0.000000000000000 * 12 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 2 30 * 1.88395395360302 * 0.000000000000000 * 12 T 31 * 1.93611155871582 * 0.000000000000000 * 12 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 2.11105778421375 * 0.000000000000000 * 12 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 1 217 * 2.31102411774197 * 0.000000000000000 * 12 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 2.70087013304580 * 0.000000000000000 * 12 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 1 219 * 3.01274901880240 * 0.000000000000000 * 12 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 1 220 * 3.37025326041989 * 0.000000000000000 * 12 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 2 221 * 4.01799154811796 * 0.000000000000000 * 12 T 222 * 4.05974649944634 * 0.000000000000000 * 12 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 1 223 * 4.24404930825839 * 0.000000000000000 * 12 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 1 224 * 4.71900537940148 * 0.000000000000000 * 12 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * -0.391341041942267 * 9.375000000000000E-002 * 13 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * 0.103104447192312 * 9.375000000000000E-002 * 13 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * 0.287495224488108 * 9.375000000000000E-002 * 13 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 1 36 * 0.386366101218023 * 9.375000000000000E-002 * 13 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * 1.19148639562128 * 0.000000000000000 * 13 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 1 38 * 1.58526437915782 * 0.000000000000000 * 13 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 2 39 * 2.19891955238219 * 0.000000000000000 * 13 T 40 * 2.22121190868604 * 0.000000000000000 * 13 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 1 225 * 2.49366570839623 * 0.000000000000000 * 13 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * 2.98686906448934 * 0.000000000000000 * 13 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 1 227 * 3.25101002965043 * 0.000000000000000 * 13 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 1 228 * 3.56626421531653 * 0.000000000000000 * 13 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 1 229 * 3.78947040377949 * 0.000000000000000 * 13 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 1 230 * 4.13240126328501 * 0.000000000000000 * 13 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 231 * 4.37542126504873 * 0.000000000000000 * 13 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 1 232 * 4.54870248200563 * 0.000000000000000 * 13 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.409887623278066 * 9.375000000000000E-002 * 14 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * 6.008761175224222E-003 * 9.375000000000000E-002 * 14 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * 0.279599716361197 * 9.375000000000000E-002 * 14 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * 0.512108663730260 * 9.375000000000000E-002 * 14 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 1.42521169614703 * 0.000000000000000 * 14 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 2 46 * 1.88397654800637 * 0.000000000000000 * 14 T 47 * 1.93612038251881 * 0.000000000000000 * 14 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 2.11107987745727 * 0.000000000000000 * 14 T Energies for cluster 185 (DiskRec, Energy, Occ, Kpnt) * Size: 1 233 * 2.31101949638278 * 0.000000000000000 * 14 T Energies for cluster 186 (DiskRec, Energy, Occ, Kpnt) * Size: 1 234 * 2.70085360768784 * 0.000000000000000 * 14 T Energies for cluster 187 (DiskRec, Energy, Occ, Kpnt) * Size: 1 235 * 3.01275471533564 * 0.000000000000000 * 14 T Energies for cluster 188 (DiskRec, Energy, Occ, Kpnt) * Size: 1 236 * 3.37024509303318 * 0.000000000000000 * 14 T Energies for cluster 189 (DiskRec, Energy, Occ, Kpnt) * Size: 2 237 * 4.01797114011427 * 0.000000000000000 * 14 T 238 * 4.05976035385501 * 0.000000000000000 * 14 T Energies for cluster 190 (DiskRec, Energy, Occ, Kpnt) * Size: 1 239 * 4.24405608245214 * 0.000000000000000 * 14 T Energies for cluster 191 (DiskRec, Energy, Occ, Kpnt) * Size: 1 240 * 4.71993162854001 * 0.000000000000000 * 14 T Energies for cluster 192 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -0.361727526153991 * 0.187500000000000 * 15 T Energies for cluster 193 (DiskRec, Energy, Occ, Kpnt) * Size: 1 50 * 7.393772422898628E-002 * 0.187500000000000 * 15 T Energies for cluster 194 (DiskRec, Energy, Occ, Kpnt) * Size: 1 51 * 0.227867925531360 * 0.187500000000000 * 15 T Energies for cluster 195 (DiskRec, Energy, Occ, Kpnt) * Size: 1 52 * 0.355205325897610 * 0.187500000000000 * 15 T Energies for cluster 196 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * 1.41616755224665 * 0.000000000000000 * 15 T Energies for cluster 197 (DiskRec, Energy, Occ, Kpnt) * Size: 1 54 * 1.79858603170774 * 0.000000000000000 * 15 T Energies for cluster 198 (DiskRec, Energy, Occ, Kpnt) * Size: 1 55 * 1.96374481663957 * 0.000000000000000 * 15 T Energies for cluster 199 (DiskRec, Energy, Occ, Kpnt) * Size: 1 56 * 2.17561833049025 * 0.000000000000000 * 15 T Energies for cluster 200 (DiskRec, Energy, Occ, Kpnt) * Size: 1 241 * 2.32939555709255 * 0.000000000000000 * 15 T Energies for cluster 201 (DiskRec, Energy, Occ, Kpnt) * Size: 1 242 * 2.90690715548326 * 0.000000000000000 * 15 T Energies for cluster 202 (DiskRec, Energy, Occ, Kpnt) * Size: 1 243 * 3.07795275036683 * 0.000000000000000 * 15 T Energies for cluster 203 (DiskRec, Energy, Occ, Kpnt) * Size: 1 244 * 3.45358597962329 * 0.000000000000000 * 15 T Energies for cluster 204 (DiskRec, Energy, Occ, Kpnt) * Size: 1 245 * 4.01360684452956 * 0.000000000000000 * 15 T Energies for cluster 205 (DiskRec, Energy, Occ, Kpnt) * Size: 1 246 * 4.11302139134232 * 0.000000000000000 * 15 T Energies for cluster 206 (DiskRec, Energy, Occ, Kpnt) * Size: 1 247 * 4.41977127245614 * 0.000000000000000 * 15 T Energies for cluster 207 (DiskRec, Energy, Occ, Kpnt) * Size: 1 248 * 4.61483359709967 * 0.000000000000000 * 15 T Energies for cluster 208 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * -0.469833693909749 * 9.375000000000000E-002 * 16 T Energies for cluster 209 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * -7.141387241443856E-002 * 9.375000000000000E-002 * 16 T Energies for cluster 210 (DiskRec, Energy, Occ, Kpnt) * Size: 2 59 * 0.523219351699938 * 9.375000000000000E-002 * 16 T 60 * 0.558292322856489 * 9.375000000000000E-002 * 16 T Energies for cluster 211 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * 1.51312932675036 * 0.000000000000000 * 16 T Energies for cluster 212 (DiskRec, Energy, Occ, Kpnt) * Size: 2 62 * 1.71356744072498 * 0.000000000000000 * 16 T 63 * 1.75282758885766 * 0.000000000000000 * 16 T Energies for cluster 213 (DiskRec, Energy, Occ, Kpnt) * Size: 1 64 * 2.04745789909778 * 0.000000000000000 * 16 T Energies for cluster 214 (DiskRec, Energy, Occ, Kpnt) * Size: 1 249 * 2.50824393975701 * 0.000000000000000 * 16 T Energies for cluster 215 (DiskRec, Energy, Occ, Kpnt) * Size: 3 250 * 2.94464173614520 * 0.000000000000000 * 16 T 251 * 2.96256130934078 * 0.000000000000000 * 16 T 252 * 3.01979956078435 * 0.000000000000000 * 16 T Energies for cluster 216 (DiskRec, Energy, Occ, Kpnt) * Size: 1 253 * 3.58779760723839 * 0.000000000000000 * 16 T Energies for cluster 217 (DiskRec, Energy, Occ, Kpnt) * Size: 1 254 * 3.88132024516359 * 0.000000000000000 * 16 T Energies for cluster 218 (DiskRec, Energy, Occ, Kpnt) * Size: 1 255 * 4.39979026139380 * 0.000000000000000 * 16 T Energies for cluster 219 (DiskRec, Energy, Occ, Kpnt) * Size: 1 256 * 5.02399233520475 * 0.000000000000000 * 16 T Energies for cluster 220 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * -0.581840777042823 * 3.125000000000000E-002 * 17 T Energies for cluster 221 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 3.757254702521030E-002 * 3.125000000000000E-002 * 17 T Energies for cluster 222 (DiskRec, Energy, Occ, Kpnt) * Size: 2 67 * 0.626860634051440 * 3.125000000000000E-002 * 17 T 68 * 0.626901733941527 * 3.125000000000000E-002 * 17 T Energies for cluster 223 (DiskRec, Energy, Occ, Kpnt) * Size: 3 69 * 1.61357267976010 * 0.000000000000000 * 17 T 70 * 1.61361618477180 * 0.000000000000000 * 17 T 71 * 1.63988618204649 * 0.000000000000000 * 17 T Energies for cluster 224 (DiskRec, Energy, Occ, Kpnt) * Size: 1 72 * 1.99495922691364 * 0.000000000000000 * 17 T Energies for cluster 225 (DiskRec, Energy, Occ, Kpnt) * Size: 1 257 * 2.63150226806602 * 0.000000000000000 * 17 T Energies for cluster 226 (DiskRec, Energy, Occ, Kpnt) * Size: 2 258 * 2.75489109971790 * 0.000000000000000 * 17 T 259 * 2.75491591669789 * 0.000000000000000 * 17 T Energies for cluster 227 (DiskRec, Energy, Occ, Kpnt) * Size: 1 260 * 3.03446678506591 * 0.000000000000000 * 17 T Energies for cluster 228 (DiskRec, Energy, Occ, Kpnt) * Size: 2 261 * 3.82547063768023 * 0.000000000000000 * 17 T 262 * 3.82549160227856 * 0.000000000000000 * 17 T Energies for cluster 229 (DiskRec, Energy, Occ, Kpnt) * Size: 1 263 * 4.36780414957275 * 0.000000000000000 * 17 T Energies for cluster 230 (DiskRec, Energy, Occ, Kpnt) * Size: 1 264 * 4.98101453256232 * 0.000000000000000 * 17 T Energies for cluster 231 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -0.576192883239642 * 9.375000000000000E-002 * 18 T Energies for cluster 232 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * 0.260896257267789 * 9.375000000000000E-002 * 18 T Energies for cluster 233 (DiskRec, Energy, Occ, Kpnt) * Size: 2 75 * 0.451041323518076 * 9.375000000000000E-002 * 18 T 76 * 0.463825710601017 * 9.375000000000000E-002 * 18 T Energies for cluster 234 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * 1.30089815981517 * 0.000000000000000 * 18 T Energies for cluster 235 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * 1.67239794373867 * 0.000000000000000 * 18 T Energies for cluster 236 (DiskRec, Energy, Occ, Kpnt) * Size: 2 79 * 1.97280823971550 * 0.000000000000000 * 18 T 80 * 1.97478837987098 * 0.000000000000000 * 18 T Energies for cluster 237 (DiskRec, Energy, Occ, Kpnt) * Size: 1 265 * 2.39132263897338 * 0.000000000000000 * 18 T Energies for cluster 238 (DiskRec, Energy, Occ, Kpnt) * Size: 1 266 * 2.99052220330288 * 0.000000000000000 * 18 T Energies for cluster 239 (DiskRec, Energy, Occ, Kpnt) * Size: 1 267 * 3.19463559773796 * 0.000000000000000 * 18 T Energies for cluster 240 (DiskRec, Energy, Occ, Kpnt) * Size: 1 268 * 3.36631085088313 * 0.000000000000000 * 18 T Energies for cluster 241 (DiskRec, Energy, Occ, Kpnt) * Size: 1 269 * 3.82091521899875 * 0.000000000000000 * 18 T Energies for cluster 242 (DiskRec, Energy, Occ, Kpnt) * Size: 1 270 * 3.97983970422592 * 0.000000000000000 * 18 T Energies for cluster 243 (DiskRec, Energy, Occ, Kpnt) * Size: 1 271 * 4.21040359187760 * 0.000000000000000 * 18 T Energies for cluster 244 (DiskRec, Energy, Occ, Kpnt) * Size: 1 272 * 4.48550169566630 * 0.000000000000000 * 18 T Energies for cluster 245 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * -0.653787604831528 * 9.375000000000000E-002 * 19 T Energies for cluster 246 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.237570458428998 * 9.375000000000000E-002 * 19 T Energies for cluster 247 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * 0.507780971845835 * 9.375000000000000E-002 * 19 T Energies for cluster 248 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * 0.671651729338083 * 9.375000000000000E-002 * 19 T Energies for cluster 249 (DiskRec, Energy, Occ, Kpnt) * Size: 3 85 * 1.61525742827900 * 0.000000000000000 * 19 T 86 * 1.63039506213773 * 0.000000000000000 * 19 T 87 * 1.67082277284746 * 0.000000000000000 * 19 T Energies for cluster 250 (DiskRec, Energy, Occ, Kpnt) * Size: 1 88 * 1.95230359876474 * 0.000000000000000 * 19 T Energies for cluster 251 (DiskRec, Energy, Occ, Kpnt) * Size: 1 273 * 2.44800842972776 * 0.000000000000000 * 19 T Energies for cluster 252 (DiskRec, Energy, Occ, Kpnt) * Size: 1 274 * 2.55509370341240 * 0.000000000000000 * 19 T Energies for cluster 253 (DiskRec, Energy, Occ, Kpnt) * Size: 1 275 * 2.95992069106350 * 0.000000000000000 * 19 T Energies for cluster 254 (DiskRec, Energy, Occ, Kpnt) * Size: 1 276 * 3.15452945768661 * 0.000000000000000 * 19 T Energies for cluster 255 (DiskRec, Energy, Occ, Kpnt) * Size: 1 277 * 3.76837290799505 * 0.000000000000000 * 19 T Energies for cluster 256 (DiskRec, Energy, Occ, Kpnt) * Size: 1 278 * 4.05617609980627 * 0.000000000000000 * 19 T Energies for cluster 257 (DiskRec, Energy, Occ, Kpnt) * Size: 1 279 * 4.27628570867361 * 0.000000000000000 * 19 T Energies for cluster 258 (DiskRec, Energy, Occ, Kpnt) * Size: 1 280 * 4.52295402823979 * 0.000000000000000 * 19 T Energies for cluster 259 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.817536493278111 * 3.125000000000000E-002 * 20 T Energies for cluster 260 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * 0.620714818170601 * 3.125000000000000E-002 * 20 T Energies for cluster 261 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * 0.740786629714604 * 3.125000000000000E-002 * 20 T 92 * 0.740825851209575 * 3.125000000000000E-002 * 20 T Energies for cluster 262 (DiskRec, Energy, Occ, Kpnt) * Size: 3 93 * 1.50996629698031 * 0.000000000000000 * 20 T 94 * 1.50998192647169 * 0.000000000000000 * 20 T 95 * 1.51541966775746 * 0.000000000000000 * 20 T Energies for cluster 263 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 1.78691514967320 * 0.000000000000000 * 20 T Energies for cluster 264 (DiskRec, Energy, Occ, Kpnt) * Size: 3 281 * 2.67768997875414 * 0.000000000000000 * 20 T 282 * 2.67778248982403 * 0.000000000000000 * 20 T 283 * 2.67778986835281 * 0.000000000000000 * 20 T Energies for cluster 265 (DiskRec, Energy, Occ, Kpnt) * Size: 1 284 * 3.01297292603445 * 0.000000000000000 * 20 T Energies for cluster 266 (DiskRec, Energy, Occ, Kpnt) * Size: 2 285 * 3.38979880842904 * 0.000000000000000 * 20 T 286 * 3.38981035821946 * 0.000000000000000 * 20 T Energies for cluster 267 (DiskRec, Energy, Occ, Kpnt) * Size: 1 287 * 3.80247624468215 * 0.000000000000000 * 20 T Energies for cluster 268 (DiskRec, Energy, Occ, Kpnt) * Size: 1 288 * 4.63049600557853 * 0.000000000000000 * 20 T RelaxElectrons: Ntot = 8.00000000000000 Exiting PAW program