1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 1 MPI processes and 1 OpenMP threads. 6 7 Sun Mar 27 18:28:40 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Ndia2 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 1 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 1 26<Definition.of.Atomic.Species 27 C C5.0-s1p1 C_CA13 28Definition.of.Atomic.Species> 29 30# 31# Atoms 32# 33 34Atoms.Number 2 35Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 36<Atoms.SpeciesAndCoordinates 37 1 C 0.100 -0.020 0.010 2.0 2.0 38 2 C 0.890 0.890 0.890 2.0 2.0 39Atoms.SpeciesAndCoordinates> 40Atoms.UnitVectors.Unit Ang # Ang|AU 41<Atoms.UnitVectors 42 1.7800 1.7800 0.0000 43 1.7800 0.0000 1.7800 44 0.0000 1.7800 1.7800 45Atoms.UnitVectors> 46 47# 48# SCF or Electronic System 49# 50 51scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 52scf.SpinPolarization off # On|Off|NC 53scf.ElectronicTemperature 300.0 # default=300 (K) 54scf.energycutoff 100.0 # default=150 (Ry) 55scf.maxIter 100 # default=40 56scf.EigenvalueSolver band # DC|GDC|Cluster|Band 57scf.Kgrid 7 7 7 # means n1 x n2 x n3 58scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 59scf.Init.Mixing.Weight 0.30 # default=0.30 60scf.Min.Mixing.Weight 0.001 # default=0.001 61scf.Max.Mixing.Weight 0.700 # default=0.40 62scf.Mixing.History 7 # default=5 63scf.Mixing.StartPulay 5 # default=6 64scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 65scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx 66 67# 68# MD or Geometry Optimization 69# 70 71MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 72MD.maxIter 1 # default=1 73MD.TimeStep 1 # default=0.5 (fs) 74MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) 75 76 77*********************************************************** 78*********************************************************** 79 80 Required cutoff energy (Ryd) for 3D-grids = 100.0000 81 Used cutoff energy (Ryd) for 3D-grids = 94.2076, 94.2076, 94.2076 82 Num. of grids of a-, b-, and c-axes = 12, 12, 12 83 84 Num.Grid1. 12 85 Num.Grid2. 12 86 Num.Grid3. 12 87 88 89 Cell_Volume = 76.117849485348 (Bohr^3) 90 GridVol = 0.044049681415 (Bohr^3) 91 Cell vectors (bohr) of the grid cell (gtv) 92 gtv_a = 0.280309354973, 0.280309354973, 0.000000000000 93 gtv_b = 0.280309354973, 0.000000000000, 0.280309354973 94 gtv_c = 0.000000000000, 0.280309354973, 0.280309354973 95 |gtv_a| = 0.396417291462 96 |gtv_b| = 0.396417291462 97 |gtv_c| = 0.396417291462 98 99*********************************************************** 100*********************************************************** 101 102 103*********************************************************** 104*********************************************************** 105 SCF history at MD= 1 106*********************************************************** 107*********************************************************** 108 109 SCF= 1 NormRD= 1.000000000000 Uele= -2.927911640158 110 SCF= 2 NormRD= 0.391828418766 Uele= -3.043566546201 111 SCF= 3 NormRD= 0.255861278984 Uele= -3.132669394093 112 SCF= 4 NormRD= 0.101040787511 Uele= -3.232312838822 113 SCF= 5 NormRD= 0.031773981686 Uele= -3.276602992258 114 SCF= 6 NormRD= 0.000048918029 Uele= -3.297164674912 115 SCF= 7 NormRD= 0.000004964813 Uele= -3.297183940510 116 SCF= 8 NormRD= 0.000000190473 Uele= -3.297188362088 117 SCF= 9 NormRD= 0.000000008008 Uele= -3.297188338968 118 SCF= 10 NormRD= 0.000000000315 Uele= -3.297188339469 119 SCF= 11 NormRD= 0.000000000004 Uele= -3.297188339521 120 121******************************************************* 122 Total energy (Hartree) at MD = 1 123******************************************************* 124 125 Uele. -3.297188339521 126 127 Ukin. 7.708092539789 128 UH0. -267.084357403855 129 UH1. 0.071892262108 130 Una. -5.252376733805 131 Unl. -0.788716356599 132 Uxc0. -1.905513137826 133 Uxc1. -1.905513137826 134 Ucore. 257.584823537260 135 Uhub. 0.000000000000 136 Ucs. 0.000000000000 137 Uzs. 0.000000000000 138 Uzo. 0.000000000000 139 Uef. 0.000000000000 140 UvdW 0.000000000000 141 Utot. -11.571668430754 142 143 Note: 144 145 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 146 147 Uene: band energy 148 Ukin: kinetic energy 149 UH0: electric part of screened Coulomb energy 150 UH1: difference electron-electron Coulomb energy 151 Una: neutral atom potential energy 152 Unl: non-local potential energy 153 Uxc0: exchange-correlation energy for alpha spin 154 Uxc1: exchange-correlation energy for beta spin 155 Ucore: core-core Coulomb energy 156 Uhub: LDA+U energy 157 Ucs: constraint energy for spin orientation 158 Uzs: Zeeman term for spin magnetic moment 159 Uzo: Zeeman term for orbital magnetic moment 160 Uef: electric energy by electric field 161 UvdW: semi-empirical vdW energy 162 163 (see also PRB 72, 045121(2005) for the energy contributions) 164 165 166 167 Chemical potential (Hartree) 0.000000000000 168 169*********************************************************** 170*********************************************************** 171 Eigenvalues (Hartree) of SCF KS-eq. 172*********************************************************** 173*********************************************************** 174 175 Chemical Potential (Hatree) = 0.00000000000000 176 Number of States = 7.99999999999997 177 Eigenvalues 178 Up-spin Down-spin 179 180 kloop=0 181 k1= -0.42857 k2= -0.42857 k3= -0.42857 182 183 1 -0.68816911995055 -0.68816911995055 184 2 -0.52490877271437 -0.52490877271437 185 3 -0.22012528645660 -0.22012528645660 186 4 -0.15614427849657 -0.15614427849657 187 5 0.22843744909064 0.22843744909064 188 6 0.30970573456846 0.30970573456846 189 7 0.41546164283407 0.41546164283407 190 8 0.64134765238657 0.64134765238657 191 192 kloop=1 193 k1= -0.42857 k2= -0.42857 k3= -0.28571 194 195 1 -0.70366338754182 -0.70366338754182 196 2 -0.46703395833739 -0.46703395833739 197 3 -0.25740049333518 -0.25740049333518 198 4 -0.20344927844368 -0.20344927844368 199 5 0.27619018931474 0.27619018931474 200 6 0.32904620527951 0.32904620527951 201 7 0.43581563038182 0.43581563038182 202 8 0.58483271344456 0.58483271344456 203 204 kloop=2 205 k1= -0.42857 k2= -0.42857 k3= -0.14286 206 207 1 -0.68232380868268 -0.68232380868268 208 2 -0.40276921477178 -0.40276921477178 209 3 -0.33591819948930 -0.33591819948930 210 4 -0.25988112519985 -0.25988112519985 211 5 0.22010432860922 0.22010432860922 212 6 0.41068786003981 0.41068786003981 213 7 0.44910081717542 0.44910081717542 214 8 0.55175320129693 0.55175320129693 215 216 kloop=3 217 k1= -0.42857 k2= -0.42857 k3= 0.00000 218 219 1 -0.62558899893469 -0.62558899893469 220 2 -0.46182344527603 -0.46182344527603 221 3 -0.32466782771695 -0.32466782771695 222 4 -0.28860726167962 -0.28860726167962 223 5 0.18301181287996 0.18301181287996 224 6 0.31352207244767 0.31352207244767 225 7 0.51180009901408 0.51180009901408 226 8 0.60058156258039 0.60058156258039 227 228 kloop=4 229 k1= -0.42857 k2= -0.42857 k3= 0.14286 230 231 1 -0.55416249877682 -0.55416249877682 232 2 -0.52639606103270 -0.52639606103270 233 3 -0.38094466527872 -0.38094466527872 234 4 -0.28402324556948 -0.28402324556948 235 5 0.28278189084774 0.28278189084774 236 6 0.30802947960144 0.30802947960144 237 7 0.50186711421740 0.50186711421740 238 8 0.60898052558062 0.60898052558062 239 240 kloop=5 241 k1= -0.42857 k2= -0.42857 k3= 0.28572 242 243 1 -0.59536920116163 -0.59536920116163 244 2 -0.51304673268795 -0.51304673268795 245 3 -0.38816876155311 -0.38816876155311 246 4 -0.24675065713880 -0.24675065713880 247 5 0.29408477024850 0.29408477024850 248 6 0.41995662826574 0.41995662826574 249 7 0.48360050650537 0.48360050650537 250 8 0.58348208564272 0.58348208564272 251 252 kloop=6 253 k1= -0.42857 k2= -0.42857 k3= 0.42857 254 255 1 -0.64448561171123 -0.64448561171123 256 2 -0.54468406894474 -0.54468406894474 257 3 -0.28529986126772 -0.28529986126772 258 4 -0.18686863440107 -0.18686863440107 259 5 0.27961747281440 0.27961747281440 260 6 0.32508498449147 0.32508498449147 261 7 0.47141606305803 0.47141606305803 262 8 0.62538956553737 0.62538956553737 263 264 kloop=7 265 k1= -0.42857 k2= -0.28572 k3= -0.42857 266 267 1 -0.70266985014373 -0.70266985014373 268 2 -0.47210123511370 -0.47210123511370 269 3 -0.25043624194588 -0.25043624194588 270 4 -0.20054764471630 -0.20054764471630 271 5 0.21397605794237 0.21397605794237 272 6 0.35571198616673 0.35571198616673 273 7 0.45516976056962 0.45516976056962 274 8 0.61546641694867 0.61546641694867 275 276 kloop=8 277 k1= -0.42857 k2= -0.28572 k3= -0.28571 278 279 1 -0.73487363063615 -0.73487363063615 280 2 -0.42106559729795 -0.42106559729795 281 3 -0.27009607752664 -0.27009607752664 282 4 -0.16870205527511 -0.16870205527511 283 5 0.22627959449418 0.22627959449418 284 6 0.36715551807574 0.36715551807574 285 7 0.40156140866452 0.40156140866452 286 8 0.58705169569213 0.58705169569213 287 288 kloop=9 289 k1= -0.42857 k2= -0.28572 k3= -0.14286 290 291 1 -0.72799362171359 -0.72799362171359 292 2 -0.36487908687629 -0.36487908687629 293 3 -0.32293882021232 -0.32293882021232 294 4 -0.21551595950238 -0.21551595950238 295 5 0.22519507395802 0.22519507395802 296 6 0.37832881387257 0.37832881387257 297 7 0.47472890161488 0.47472890161488 298 8 0.51285623506866 0.51285623506866 299 300 kloop=10 301 k1= -0.42857 k2= -0.28572 k3= 0.00000 302 303 1 -0.68280038381638 -0.68280038381638 304 2 -0.40455258332905 -0.40455258332905 305 3 -0.30277563604225 -0.30277563604225 306 4 -0.29137103760148 -0.29137103760148 307 5 0.18398442087866 0.18398442087866 308 6 0.40453554775506 0.40453554775506 309 7 0.49041949893199 0.49041949893199 310 8 0.54289518932596 0.54289518932596 311 312 kloop=11 313 k1= -0.42857 k2= -0.28572 k3= 0.14286 314 315 1 -0.60631403199981 -0.60631403199981 316 2 -0.46668372941749 -0.46668372941749 317 3 -0.36607752129838 -0.36607752129838 318 4 -0.31923407887119 -0.31923407887119 319 5 0.28400496290870 0.28400496290870 320 6 0.38892492651075 0.38892492651075 321 7 0.48864738276286 0.48864738276286 322 8 0.57904096946515 0.57904096946515 323 324 kloop=12 325 k1= -0.42857 k2= -0.28572 k3= 0.28572 326 327 1 -0.55013490575209 -0.55013490575209 328 2 -0.52116535684075 -0.52116535684075 329 3 -0.41301766987876 -0.41301766987876 330 4 -0.30255759696379 -0.30255759696379 331 5 0.36128914890864 0.36128914890864 332 6 0.42047602321505 0.42047602321505 333 7 0.48243328652316 0.48243328652316 334 8 0.57285784098152 0.57285784098152 335 336 kloop=13 337 k1= -0.42857 k2= -0.28572 k3= 0.42857 338 339 1 -0.63638439185843 -0.63638439185843 340 2 -0.49656880001513 -0.49656880001513 341 3 -0.34383877971435 -0.34383877971435 342 4 -0.24684534399124 -0.24684534399124 343 5 0.29396803200998 0.29396803200998 344 6 0.36723418131043 0.36723418131043 345 7 0.52445470294677 0.52445470294677 346 8 0.59347298713948 0.59347298713948 347 348 kloop=14 349 k1= -0.42857 k2= -0.14286 k3= -0.42857 350 351 1 -0.68131124582460 -0.68131124582460 352 2 -0.42407430245495 -0.42407430245495 353 3 -0.29614650184901 -0.29614650184901 354 4 -0.27328958539689 -0.27328958539689 355 5 0.18003124880577 0.18003124880577 356 6 0.36714522250896 0.36714522250896 357 7 0.53261541318064 0.53261541318064 358 8 0.56635488025080 0.56635488025080 359 360 kloop=15 361 k1= -0.42857 k2= -0.14286 k3= -0.28571 362 363 1 -0.72811103661224 -0.72811103661224 364 2 -0.37045845835396 -0.37045845835396 365 3 -0.31817982939734 -0.31817982939734 366 4 -0.21165756771165 -0.21165756771165 367 5 0.20693631485534 0.20693631485534 368 6 0.40523053247721 0.40523053247721 369 7 0.44344740974106 0.44344740974106 370 8 0.53538340836463 0.53538340836463 371 372 kloop=16 373 k1= -0.42857 k2= -0.14286 k3= -0.14286 374 375 1 -0.73640913791855 -0.73640913791855 376 2 -0.40386773203253 -0.40386773203253 377 3 -0.29358779259703 -0.29358779259703 378 4 -0.15999935151151 -0.15999935151151 379 5 0.20877823569894 0.20877823569894 380 6 0.36852450400285 0.36852450400285 381 7 0.41629649125569 0.41629649125569 382 8 0.54032352007371 0.54032352007371 383 384 kloop=17 385 k1= -0.42857 k2= -0.14286 k3= 0.00000 386 387 1 -0.70622226757338 -0.70622226757338 388 2 -0.45347975359514 -0.45347975359514 389 3 -0.26412631573786 -0.26412631573786 390 4 -0.20803670690599 -0.20803670690599 391 5 0.20524456674506 0.20524456674506 392 6 0.36824731473612 0.36824731473612 393 7 0.44457158802962 0.44457158802962 394 8 0.54901799877947 0.54901799877947 395 396 kloop=18 397 k1= -0.42857 k2= -0.14286 k3= 0.14286 398 399 1 -0.64384082591515 -0.64384082591515 400 2 -0.47270617740004 -0.47270617740004 401 3 -0.34636524658457 -0.34636524658457 402 4 -0.26760655141665 -0.26760655141665 403 5 0.27921773981455 0.27921773981455 404 6 0.39432151893263 0.39432151893263 405 7 0.52016066303831 0.52016066303831 406 8 0.52258508385062 0.52258508385062 407 408 kloop=19 409 k1= -0.42857 k2= -0.14286 k3= 0.28572 410 411 1 -0.56511354015273 -0.56511354015273 412 2 -0.50170931056120 -0.50170931056120 413 3 -0.40741485680470 -0.40741485680470 414 4 -0.31419154821250 -0.31419154821250 415 5 0.32250802276648 0.32250802276648 416 6 0.44711401403054 0.44711401403054 417 7 0.48336567438893 0.48336567438893 418 8 0.56253188981417 0.56253188981417 419 420 kloop=20 421 k1= -0.42857 k2= -0.14286 k3= 0.42857 422 423 1 -0.60172780489170 -0.60172780489170 424 2 -0.48564440168586 -0.48564440168586 425 3 -0.35281303022005 -0.35281303022005 426 4 -0.31368771518897 -0.31368771518897 427 5 0.26444478796815 0.26444478796815 428 6 0.36146703125842 0.36146703125842 429 7 0.56258256605084 0.56258256605084 430 8 0.56913671112607 0.56913671112607 431 432 kloop=21 433 k1= -0.42857 k2= -0.00000 k3= -0.42857 434 435 1 -0.62546231302305 -0.62546231302305 436 2 -0.46945014296259 -0.46945014296259 437 3 -0.30476235834072 -0.30476235834072 438 4 -0.29607844241651 -0.29607844241651 439 5 0.17523816872925 0.17523816872925 440 6 0.27731984722873 0.27731984722873 441 7 0.57208884876016 0.57208884876016 442 8 0.57957922005241 0.57957922005241 443 444 kloop=22 445 k1= -0.42857 k2= -0.00000 k3= -0.28571 446 447 1 -0.68413976998161 -0.68413976998161 448 2 -0.39182193169118 -0.39182193169118 449 3 -0.33864641556391 -0.33864641556391 450 4 -0.26529173580669 -0.26529173580669 451 5 0.19659437144202 0.19659437144202 452 6 0.38256658333233 0.38256658333233 453 7 0.50570013984322 0.50570013984322 454 8 0.51839709488080 0.51839709488080 455 456 kloop=23 457 k1= -0.42857 k2= -0.00000 k3= -0.14286 458 459 1 -0.70730081899961 -0.70730081899961 460 2 -0.44879670230870 -0.44879670230870 461 3 -0.27448974673709 -0.27448974673709 462 4 -0.20299048065945 -0.20299048065945 463 5 0.22526475168294 0.22526475168294 464 6 0.38634101608349 0.38634101608349 465 7 0.41590286056348 0.41590286056348 466 8 0.52631987737308 0.52631987737308 467 468 kloop=24 469 k1= -0.42857 k2= -0.00000 k3= 0.00000 470 471 1 -0.69494258459012 -0.69494258459012 472 2 -0.50499440661891 -0.50499440661891 473 3 -0.23712915277678 -0.23712915277678 474 4 -0.15565976730658 -0.15565976730658 475 5 0.19983930956599 0.19983930956599 476 6 0.34223518394861 0.34223518394861 477 7 0.38285622670741 0.38285622670741 478 8 0.56908539203185 0.56908539203185 479 480 kloop=25 481 k1= -0.42857 k2= -0.00000 k3= 0.14286 482 483 1 -0.65641404816388 -0.65641404816388 484 2 -0.51905579800931 -0.51905579800931 485 3 -0.29588051916363 -0.29588051916363 486 4 -0.19421699842084 -0.19421699842084 487 5 0.23112811852954 0.23112811852954 488 6 0.38696911227099 0.38696911227099 489 7 0.44257950935379 0.44257950935379 490 8 0.55003592031286 0.55003592031286 491 492 kloop=26 493 k1= -0.42857 k2= -0.00000 k3= 0.28572 494 495 1 -0.60767694832571 -0.60767694832571 496 2 -0.48662591932606 -0.48662591932606 497 3 -0.39467253415076 -0.39467253415076 498 4 -0.25613188218668 -0.25613188218668 499 5 0.24172420497979 0.24172420497979 500 6 0.46128906239077 0.46128906239077 501 7 0.48583809900058 0.48583809900058 502 8 0.54593151848805 0.54593151848805 503 504 kloop=27 505 k1= -0.42857 k2= -0.00000 k3= 0.42857 506 507 1 -0.54832473158708 -0.54832473158708 508 2 -0.53880546512267 -0.53880546512267 509 3 -0.36306254621198 -0.36306254621198 510 4 -0.29277761381734 -0.29277761381734 511 5 0.22838319441832 0.22838319441832 512 6 0.30945381480665 0.30945381480665 513 7 0.56446993212612 0.56446993212612 514 8 0.59138937654371 0.59138937654371 515 516 kloop=28 517 k1= -0.42857 k2= 0.14286 k3= -0.42857 518 519 1 -0.55337100857422 -0.55337100857422 520 2 -0.53390035923385 -0.53390035923385 521 3 -0.35531434057220 -0.35531434057220 522 4 -0.30128005263728 -0.30128005263728 523 5 0.22322679678431 0.22322679678431 524 6 0.31043159380819 0.31043159380819 525 7 0.57303426306661 0.57303426306661 526 8 0.58370177094590 0.58370177094590 527 528 kloop=29 529 k1= -0.42857 k2= 0.14286 k3= -0.28571 530 531 1 -0.61148114278770 -0.61148114278770 532 2 -0.45374335401930 -0.45374335401930 533 3 -0.35159296553675 -0.35159296553675 534 4 -0.34257692632979 -0.34257692632979 535 5 0.29581453758010 0.29581453758010 536 6 0.35118419653222 0.35118419653222 537 7 0.50336320142228 0.50336320142228 538 8 0.56009664644054 0.56009664644054 539 540 kloop=30 541 k1= -0.42857 k2= 0.14286 k3= -0.14286 542 543 1 -0.64699990234351 -0.64699990234351 544 2 -0.46406202716729 -0.46406202716729 545 3 -0.33181185837338 -0.33181185837338 546 4 -0.29254076482156 -0.29254076482156 547 5 0.30678261968444 0.30678261968444 548 6 0.38083653120247 0.38083653120247 549 7 0.48799460559376 0.48799460559376 550 8 0.51442428603560 0.51442428603560 551 552 kloop=31 553 k1= -0.42857 k2= 0.14286 k3= 0.00000 554 555 1 -0.65732650018990 -0.65732650018990 556 2 -0.51833682281467 -0.51833682281467 557 3 -0.25550035851753 -0.25550035851753 558 4 -0.24297334360990 -0.24297334360990 559 5 0.24125340562522 0.24125340562522 560 6 0.37192407895758 0.37192407895758 561 7 0.43018700292307 0.43018700292307 562 8 0.55929733878659 0.55929733878659 563 564 kloop=32 565 k1= -0.42857 k2= 0.14286 k3= 0.14286 566 567 1 -0.65651169644375 -0.65651169644375 568 2 -0.51898535279079 -0.51898535279079 569 3 -0.29463066681359 -0.29463066681359 570 4 -0.19567022414445 -0.19567022414445 571 5 0.22669041843852 0.22669041843852 572 6 0.39986323236713 0.39986323236713 573 7 0.43225132708350 0.43225132708350 574 8 0.55081114966106 0.55081114966106 575 576 kloop=33 577 k1= -0.42857 k2= 0.14286 k3= 0.28572 578 579 1 -0.64450822280829 -0.64450822280829 580 2 -0.46742867738023 -0.46742867738023 581 3 -0.36711427348081 -0.36711427348081 582 4 -0.24738801534489 -0.24738801534489 583 5 0.26177375646714 0.26177375646714 584 6 0.45474671948297 0.45474671948297 585 7 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0.57290974073302 0.57290974073302 707 708 kloop=44 709 k1= -0.42857 k2= 0.42857 k3= -0.14286 710 711 1 -0.60808917458055 -0.60808917458055 712 2 -0.46045324732189 -0.46045324732189 713 3 -0.36589432008514 -0.36589432008514 714 4 -0.32502073185382 -0.32502073185382 715 5 0.29283872414309 0.29283872414309 716 6 0.38838519578424 0.38838519578424 717 7 0.47370683217468 0.47370683217468 718 8 0.57606573411336 0.57606573411336 719 720 kloop=45 721 k1= -0.42857 k2= 0.42857 k3= 0.00000 722 723 1 -0.56521667670998 -0.56521667670998 724 2 -0.51547667872298 -0.51547667872298 725 3 -0.34630648489122 -0.34630648489122 726 4 -0.32165316411064 -0.32165316411064 727 5 0.21261089993294 0.21261089993294 728 6 0.35364592187590 0.35364592187590 729 7 0.52374911923856 0.52374911923856 730 8 0.59611302805428 0.59611302805428 731 732 kloop=46 733 k1= -0.42857 k2= 0.42857 k3= 0.14286 734 735 1 -0.60686325443771 -0.60686325443771 736 2 -0.46477885208761 -0.46477885208761 737 3 -0.36730379621893 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767 768 kloop=49 769 k1= -0.28571 k2= -0.42857 k3= -0.42857 770 771 1 -0.70289457676466 -0.70289457676466 772 2 -0.47114714535815 -0.47114714535815 773 3 -0.25287384632745 -0.25287384632745 774 4 -0.19938060629354 -0.19938060629354 775 5 0.21800832398327 0.21800832398327 776 6 0.35836975316060 0.35836975316060 777 7 0.45240516677634 0.45240516677634 778 8 0.60809603686636 0.60809603686636 779 780 kloop=50 781 k1= -0.28571 k2= -0.42857 k3= -0.28571 782 783 1 -0.73519364817324 -0.73519364817324 784 2 -0.41989817092371 -0.41989817092371 785 3 -0.25957086730561 -0.25957086730561 786 4 -0.18528097291055 -0.18528097291055 787 5 0.25030179490462 0.25030179490462 788 6 0.34346606887682 0.34346606887682 789 7 0.39791805370013 0.39791805370013 790 8 0.58281920564755 0.58281920564755 791 792 kloop=51 793 k1= -0.28571 k2= -0.42857 k3= -0.14286 794 795 1 -0.72847789259425 -0.72847789259425 796 2 -0.35912327144474 -0.35912327144474 797 3 -0.31849935466644 -0.31849935466644 798 4 -0.22913122120979 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2 -0.49797708996615 -0.49797708996615 1013 3 -0.34661823206497 -0.34661823206497 1014 4 -0.24238572744558 -0.24238572744558 1015 5 0.29093518924187 0.29093518924187 1016 6 0.37982683375398 0.37982683375398 1017 7 0.51812924016708 0.51812924016708 1018 8 0.59676232198685 0.59676232198685 1019 1020 kloop=70 1021 k1= -0.28571 k2= -0.00000 k3= -0.42857 1022 1023 1 -0.68132237187249 -0.68132237187249 1024 2 -0.42301551541133 -0.42301551541133 1025 3 -0.30434852515894 -0.30434852515894 1026 4 -0.26633984487191 -0.26633984487191 1027 5 0.18626719372227 0.18626719372227 1028 6 0.36944049438993 0.36944049438993 1029 7 0.52320997339227 0.52320997339227 1030 8 0.56660893214522 0.56660893214522 1031 1032 kloop=71 1033 k1= -0.28571 k2= -0.00000 k3= -0.28571 1034 1035 1 -0.75322725039545 -0.75322725039545 1036 2 -0.32030746902336 -0.32030746902336 1037 3 -0.25792317317897 -0.25792317317897 1038 4 -0.23588732475840 -0.23588732475840 1039 5 0.12843401754709 0.12843401754709 1040 6 0.37488142308698 0.37488142308698 1041 7 0.47217330673179 0.47217330673179 1042 8 0.50345461919536 0.50345461919536 1043 1044 kloop=72 1045 k1= -0.28571 k2= -0.00000 k3= -0.14286 1046 1047 1 -0.78813901953644 -0.78813901953644 1048 2 -0.29675837098579 -0.29675837098579 1049 3 -0.24127040321059 -0.24127040321059 1050 4 -0.17829770743211 -0.17829770743211 1051 5 0.17358268492891 0.17358268492891 1052 6 0.33782867112014 0.33782867112014 1053 7 0.37015506426257 0.37015506426257 1054 8 0.50746840219541 0.50746840219541 1055 1056 kloop=73 1057 k1= -0.28571 k2= -0.00000 k3= 0.00000 1058 1059 1 -0.78210581221836 -0.78210581221836 1060 2 -0.36117163553578 -0.36117163553578 1061 3 -0.21513091020263 -0.21513091020263 1062 4 -0.13101598641858 -0.13101598641858 1063 5 0.18282981083285 0.18282981083285 1064 6 0.30787215791690 0.30787215791690 1065 7 0.34065916223639 0.34065916223639 1066 8 0.54364919317029 0.54364919317029 1067 1068 kloop=74 1069 k1= -0.28571 k2= -0.00000 k3= 0.14286 1070 1071 1 -0.73624974573851 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0.42473980812973 0.42473980812973 1101 7 0.50680393705385 0.50680393705385 1102 8 0.60610840845185 0.60610840845185 1103 1104 kloop=77 1105 k1= -0.28571 k2= 0.14286 k3= -0.42857 1106 1107 1 -0.60718081393734 -0.60718081393734 1108 2 -0.47089017843832 -0.47089017843832 1109 3 -0.34902121709166 -0.34902121709166 1110 4 -0.32956745153710 -0.32956745153710 1111 5 0.27407337068726 0.27407337068726 1112 6 0.35377178785874 0.35377178785874 1113 7 0.53309995469565 0.53309995469565 1114 8 0.57625636664848 0.57625636664848 1115 1116 kloop=78 1117 k1= -0.28571 k2= 0.14286 k3= -0.28571 1118 1119 1 -0.68453422505827 -0.68453422505827 1120 2 -0.38881054051464 -0.38881054051464 1121 3 -0.33315453552202 -0.33315453552202 1122 4 -0.27481099276706 -0.27481099276706 1123 5 0.19731129729877 0.19731129729877 1124 6 0.38126853934246 0.38126853934246 1125 7 0.50613630407844 0.50613630407844 1126 8 0.50999115752427 0.50999115752427 1127 1128 kloop=79 1129 k1= -0.28571 k2= 0.14286 k3= -0.14286 1130 1131 1 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0.21943764528056 1160 6 0.39761035402547 0.39761035402547 1161 7 0.40936418449688 0.40936418449688 1162 8 0.52842206380318 0.52842206380318 1163 1164 kloop=82 1165 k1= -0.28571 k2= 0.14286 k3= 0.28572 1166 1167 1 -0.64419302004565 -0.64419302004565 1168 2 -0.46849159496886 -0.46849159496886 1169 3 -0.36692598934585 -0.36692598934585 1170 4 -0.24643632044117 -0.24643632044117 1171 5 0.26114868711430 0.26114868711430 1172 6 0.45047314150533 0.45047314150533 1173 7 0.48861314628375 0.48861314628375 1174 8 0.52321411979396 0.52321411979396 1175 1176 kloop=83 1177 k1= -0.28571 k2= 0.14286 k3= 0.42857 1178 1179 1 -0.56365508695995 -0.56365508695995 1180 2 -0.50652602411662 -0.50652602411662 1181 3 -0.40395309849823 -0.40395309849823 1182 4 -0.31358173667290 -0.31358173667290 1183 5 0.30634746244906 0.30634746244906 1184 6 0.42413508290300 0.42413508290300 1185 7 0.51737188730646 0.51737188730646 1186 8 0.57652815035138 0.57652815035138 1187 1188 kloop=84 1189 k1= -0.28571 k2= 0.28571 k3= 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0.31059793642659 0.31059793642659 1220 6 0.38001626544768 0.38001626544768 1221 7 0.48611634171043 0.48611634171043 1222 8 0.49773120328792 0.49773120328792 1223 1224 kloop=87 1225 k1= -0.28571 k2= 0.28571 k3= 0.00000 1226 1227 1 -0.66274728966527 -0.66274728966527 1228 2 -0.41791219241650 -0.41791219241650 1229 3 -0.38376214943229 -0.38376214943229 1230 4 -0.26235626227103 -0.26235626227103 1231 5 0.26347618951111 0.26347618951111 1232 6 0.43474001680123 0.43474001680123 1233 7 0.45713590767461 0.45713590767461 1234 8 0.51350063759392 0.51350063759392 1235 1236 kloop=88 1237 k1= -0.28571 k2= 0.28571 k3= 0.14286 1238 1239 1 -0.64697224718695 -0.64697224718695 1240 2 -0.46466966525143 -0.46466966525143 1241 3 -0.32774278837054 -0.32774278837054 1242 4 -0.29604691388525 -0.29604691388525 1243 5 0.29696680313855 0.29696680313855 1244 6 0.39213773947248 0.39213773947248 1245 7 0.48279012825144 0.48279012825144 1246 8 0.51787497661248 0.51787497661248 1247 1248 kloop=89 1249 k1= -0.28571 k2= 0.28571 k3= 0.28572 1250 1251 1 -0.60776754385904 -0.60776754385904 1252 2 -0.48724248733552 -0.48724248733552 1253 3 -0.39270625597513 -0.39270625597513 1254 4 -0.25737482383109 -0.25737482383109 1255 5 0.23410219364843 0.23410219364843 1256 6 0.46347631218419 0.46347631218419 1257 7 0.49763018653240 0.49763018653240 1258 8 0.53828670490703 0.53828670490703 1259 1260 kloop=90 1261 k1= -0.28571 k2= 0.28571 k3= 0.42857 1262 1263 1 -0.56529020506740 -0.56529020506740 1264 2 -0.50400981707863 -0.50400981707863 1265 3 -0.40379462029798 -0.40379462029798 1266 4 -0.31476295679588 -0.31476295679588 1267 5 0.30074201643297 0.30074201643297 1268 6 0.42595977978391 0.42595977978391 1269 7 0.52865414196347 0.52865414196347 1270 8 0.56625902213117 0.56625902213117 1271 1272 kloop=91 1273 k1= -0.28571 k2= 0.42857 k3= -0.42857 1274 1275 1 -0.63978156187908 -0.63978156187908 1276 2 -0.49145045257185 -0.49145045257185 1277 3 -0.31497482232258 -0.31497482232258 1278 4 -0.28311697528993 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kloop=94 1309 k1= -0.28571 k2= 0.42857 k3= 0.00000 1310 1311 1 -0.61174315158948 -0.61174315158948 1312 2 -0.48088885589910 -0.48088885589910 1313 3 -0.36731671613810 -0.36731671613810 1314 4 -0.29341465444014 -0.29341465444014 1315 5 0.23343239693320 0.23343239693320 1316 6 0.44828547712483 0.44828547712483 1317 7 0.50347612702575 0.50347612702575 1318 8 0.52228439762482 0.52228439762482 1319 1320 kloop=95 1321 k1= -0.28571 k2= 0.42857 k3= 0.14286 1322 1323 1 -0.57811811488741 -0.57811811488741 1324 2 -0.47739297665171 -0.47739297665171 1325 3 -0.39178363742611 -0.39178363742611 1326 4 -0.34610044864982 -0.34610044864982 1327 5 0.32460434512935 0.32460434512935 1328 6 0.43165373479675 0.43165373479675 1329 7 0.48383809166147 0.48383809166147 1330 8 0.54591187227533 0.54591187227533 1331 1332 kloop=96 1333 k1= -0.28571 k2= 0.42857 k3= 0.28572 1334 1335 1 -0.56658234790711 -0.56658234790711 1336 2 -0.49937756061822 -0.49937756061822 1337 3 -0.40726728764372 -0.40726728764372 1338 4 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0.55727317621268 1367 1368 kloop=99 1369 k1= -0.14286 k2= -0.42857 k3= -0.28571 1370 1371 1 -0.72859389575101 -0.72859389575101 1372 2 -0.36554936623700 -0.36554936623700 1373 3 -0.31291418853092 -0.31291418853092 1374 4 -0.22541969011796 -0.22541969011796 1375 5 0.22154478054606 0.22154478054606 1376 6 0.40276302063914 0.40276302063914 1377 7 0.42607386894550 0.42607386894550 1378 8 0.52651444443833 0.52651444443833 1379 1380 kloop=100 1381 k1= -0.14286 k2= -0.42857 k3= -0.14286 1382 1383 1 -0.73719891863536 -0.73719891863536 1384 2 -0.39635935709189 -0.39635935709189 1385 3 -0.29177955417213 -0.29177955417213 1386 4 -0.17455804378267 -0.17455804378267 1387 5 0.23137999118064 0.23137999118064 1388 6 0.35339043406655 0.35339043406655 1389 7 0.39957206797998 0.39957206797998 1390 8 0.52504649556149 0.52504649556149 1391 1392 kloop=101 1393 k1= -0.14286 k2= -0.42857 k3= 0.00000 1394 1395 1 -0.70753966811099 -0.70753966811099 1396 2 -0.44595896003912 -0.44595896003912 1397 3 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0.47802448052335 1426 8 0.56868204492278 0.56868204492278 1427 1428 kloop=104 1429 k1= -0.14286 k2= -0.42857 k3= 0.42857 1430 1431 1 -0.60170973689877 -0.60170973689877 1432 2 -0.48583393156667 -0.48583393156667 1433 3 -0.35257056788907 -0.35257056788907 1434 4 -0.31366965477783 -0.31366965477783 1435 5 0.26346778084846 0.26346778084846 1436 6 0.36182485010043 0.36182485010043 1437 7 0.55775900689406 0.55775900689406 1438 8 0.57472946136201 0.57472946136201 1439 1440 kloop=105 1441 k1= -0.14286 k2= -0.28572 k3= -0.42857 1442 1443 1 -0.72626901623267 -0.72626901623267 1444 2 -0.39285072958262 -0.39285072958262 1445 3 -0.30931711284750 -0.30931711284750 1446 4 -0.19138936131637 -0.19138936131637 1447 5 0.20622719499547 0.20622719499547 1448 6 0.35540371203869 0.35540371203869 1449 7 0.51564292067313 0.51564292067313 1450 8 0.55955843902810 0.55955843902810 1451 1452 kloop=106 1453 k1= -0.14286 k2= -0.28572 k3= -0.28571 1454 1455 1 -0.78702215243838 -0.78702215243838 1456 2 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1544 6 0.26709229137328 0.26709229137328 1545 7 0.39176581525535 0.39176581525535 1546 8 0.55763682444019 0.55763682444019 1547 1548 kloop=114 1549 k1= -0.14286 k2= -0.14286 k3= -0.14286 1550 1551 1 -0.84278997140907 -0.84278997140907 1552 2 -0.23141457489437 -0.23141457489437 1553 3 -0.13893129604921 -0.13893129604921 1554 4 -0.07454840565038 -0.07454840565038 1555 5 0.14147043003568 0.14147043003568 1556 6 0.19477337775072 0.19477337775072 1557 7 0.28999445438478 0.28999445438478 1558 8 0.52348796934937 0.52348796934937 1559 1560 kloop=115 1561 k1= -0.14286 k2= -0.14286 k3= 0.00000 1562 1563 1 -0.83580117191645 -0.83580117191645 1564 2 -0.21078096123218 -0.21078096123218 1565 3 -0.15715920320810 -0.15715920320810 1566 4 -0.13526184067196 -0.13526184067196 1567 5 0.13357348934147 0.13357348934147 1568 6 0.23432678025895 0.23432678025895 1569 7 0.32045646741290 0.32045646741290 1570 8 0.50778007251679 0.50778007251679 1571 1572 kloop=116 1573 k1= -0.14286 k2= -0.14286 k3= 0.14286 1574 1575 1 -0.78719219295140 -0.78719219295140 1576 2 -0.32327657094834 -0.32327657094834 1577 3 -0.20564238828257 -0.20564238828257 1578 4 -0.18612826912515 -0.18612826912515 1579 5 0.19362372844747 0.19362372844747 1580 6 0.30998131662024 0.30998131662024 1581 7 0.39082828813641 0.39082828813641 1582 8 0.53419480705716 0.53419480705716 1583 1584 kloop=117 1585 k1= -0.14286 k2= -0.14286 k3= 0.28572 1586 1587 1 -0.70301641814269 -0.70301641814269 1588 2 -0.46965166564067 -0.46965166564067 1589 3 -0.25365899202038 -0.25365899202038 1590 4 -0.20482211804230 -0.20482211804230 1591 5 0.27798796070435 0.27798796070435 1592 6 0.33432961395408 0.33432961395408 1593 7 0.42742822949220 0.42742822949220 1594 8 0.59724417798827 0.59724417798827 1595 1596 kloop=118 1597 k1= -0.14286 k2= -0.14286 k3= 0.42857 1598 1599 1 -0.64258114434278 -0.64258114434278 1600 2 -0.54812291164503 -0.54812291164503 1601 3 -0.28230648168831 -0.28230648168831 1602 4 -0.18854941269450 -0.18854941269450 1603 5 0.28444610649244 0.28444610649244 1604 6 0.32828424804746 0.32828424804746 1605 7 0.46224580617572 0.46224580617572 1606 8 0.63786845056402 0.63786845056402 1607 1608 kloop=119 1609 k1= -0.14286 k2= -0.00000 k3= -0.42857 1610 1611 1 -0.70235100852910 -0.70235100852910 1612 2 -0.47326151194777 -0.47326151194777 1613 3 -0.24953350795704 -0.24953350795704 1614 4 -0.20132833358774 -0.20132833358774 1615 5 0.22486164654994 0.22486164654994 1616 6 0.36016890264923 0.36016890264923 1617 7 0.44365955677235 0.44365955677235 1618 8 0.61830717667763 0.61830717667763 1619 1620 kloop=120 1621 k1= -0.14286 k2= -0.00000 k3= -0.28571 1622 1623 1 -0.78691017676258 -0.78691017676258 1624 2 -0.33126562366375 -0.33126562366375 1625 3 -0.21792737384231 -0.21792737384231 1626 4 -0.15568171962206 -0.15568171962206 1627 5 0.16038412379180 0.16038412379180 1628 6 0.32384229648363 0.32384229648363 1629 7 0.40144122246010 0.40144122246010 1630 8 0.55124729941971 0.55124729941971 1631 1632 kloop=121 1633 k1= -0.14286 k2= -0.00000 k3= -0.14286 1634 1635 1 -0.83583609301197 -0.83583609301197 1636 2 -0.21446912151009 -0.21446912151009 1637 3 -0.16812222605897 -0.16812222605897 1638 4 -0.11367509951554 -0.11367509951554 1639 5 0.11499329521970 0.11499329521970 1640 6 0.25686118207877 0.25686118207877 1641 7 0.30714307123784 0.30714307123784 1642 8 0.51118920162685 0.51118920162685 1643 1644 kloop=122 1645 k1= -0.14286 k2= -0.00000 k3= 0.00000 1646 1647 1 -0.84312562920207 -0.84312562920207 1648 2 -0.19338087339513 -0.19338087339513 1649 3 -0.17804861633060 -0.17804861633060 1650 4 -0.08187013081959 -0.08187013081959 1651 5 0.13302776311591 0.13302776311591 1652 6 0.22562540972452 0.22562540972452 1653 7 0.26441691827508 0.26441691827508 1654 8 0.51105716485451 0.51105716485451 1655 1656 kloop=123 1657 k1= -0.14286 k2= -0.00000 k3= 0.14286 1658 1659 1 -0.80802202112355 -0.80802202112355 1660 2 -0.28016224013976 -0.28016224013976 1661 3 -0.23787381185036 -0.23787381185036 1662 4 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0.64309771776274 1691 1692 kloop=126 1693 k1= -0.14286 k2= 0.14286 k3= -0.42857 1694 1695 1 -0.63870044324816 -0.63870044324816 1696 2 -0.49422249411339 -0.49422249411339 1697 3 -0.31550972651456 -0.31550972651456 1698 4 -0.28046119700955 -0.28046119700955 1699 5 0.27824184307651 0.27824184307651 1700 6 0.40942410348844 0.40942410348844 1701 7 0.46380667439284 0.46380667439284 1702 8 0.60803743956927 0.60803743956927 1703 1704 kloop=127 1705 k1= -0.14286 k2= 0.14286 k3= -0.28571 1706 1707 1 -0.72835949944853 -0.72835949944853 1708 2 -0.36870411324017 -0.36870411324017 1709 3 -0.31157084378694 -0.31157084378694 1710 4 -0.22303697706880 -0.22303697706880 1711 5 0.22200772168881 0.22200772168881 1712 6 0.40700487616785 0.40700487616785 1713 7 0.41970987561365 0.41970987561365 1714 8 0.53331585781846 0.53331585781846 1715 1716 kloop=128 1717 k1= -0.14286 k2= 0.14286 k3= -0.14286 1718 1719 1 -0.78830315208726 -0.78830315208726 1720 2 -0.28937038899028 -0.28937038899028 1721 3 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0.36438494938260 1750 8 0.50973492484700 0.50973492484700 1751 1752 kloop=131 1753 k1= -0.14286 k2= 0.14286 k3= 0.28572 1754 1755 1 -0.72787646273629 -0.72787646273629 1756 2 -0.37380438310064 -0.37380438310064 1757 3 -0.31629479472336 -0.31629479472336 1758 4 -0.20951446300601 -0.20951446300601 1759 5 0.20687086060740 0.20687086060740 1760 6 0.40796494262714 0.40796494262714 1761 7 0.43779764130720 0.43779764130720 1762 8 0.54363994307641 0.54363994307641 1763 1764 kloop=132 1765 k1= -0.14286 k2= 0.14286 k3= 0.42857 1766 1767 1 -0.63790871370230 -0.63790871370230 1768 2 -0.49606825642083 -0.49606825642083 1769 3 -0.32194198784676 -0.32194198784676 1770 4 -0.27146865094830 -0.27146865094830 1771 5 0.26935086680358 0.26935086680358 1772 6 0.41030652058148 0.41030652058148 1773 7 0.47332625346681 0.47332625346681 1774 8 0.61343162355195 0.61343162355195 1775 1776 kloop=133 1777 k1= -0.14286 k2= 0.28571 k3= -0.42857 1778 1779 1 -0.56716627851064 -0.56716627851064 1780 2 -0.50189486622328 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0.39718815057976 0.39718815057976 1810 8 0.51176295826607 0.51176295826607 1811 1812 kloop=136 1813 k1= -0.14286 k2= 0.28571 k3= 0.00000 1814 1815 1 -0.73823107223370 -0.73823107223370 1816 2 -0.39254271764700 -0.39254271764700 1817 3 -0.26015214014079 -0.26015214014079 1818 4 -0.22144939407104 -0.22144939407104 1819 5 0.27700102498742 0.27700102498742 1820 6 0.33603154956926 0.33603154956926 1821 7 0.35832628640499 0.35832628640499 1822 8 0.51952888383494 0.51952888383494 1823 1824 kloop=137 1825 k1= -0.14286 k2= 0.28571 k3= 0.14286 1826 1827 1 -0.73012443404210 -0.73012443404210 1828 2 -0.33347510784325 -0.33347510784325 1829 3 -0.31389995281843 -0.31389995281843 1830 4 -0.26469564699893 -0.26469564699893 1831 5 0.25772841190695 0.25772841190695 1832 6 0.35454907715533 0.35454907715533 1833 7 0.44493775921495 0.44493775921495 1834 8 0.48201136853823 0.48201136853823 1835 1836 kloop=138 1837 k1= -0.14286 k2= 0.28571 k3= 0.28572 1838 1839 1 -0.68402755571153 -0.68402755571153 1840 2 -0.39437619780777 -0.39437619780777 1841 3 -0.33533574306069 -0.33533574306069 1842 4 -0.26570353395422 -0.26570353395422 1843 5 0.19216047431646 0.19216047431646 1844 6 0.38533686405589 0.38533686405589 1845 7 0.50533061401067 0.50533061401067 1846 8 0.52166128011021 0.52166128011021 1847 1848 kloop=139 1849 k1= -0.14286 k2= 0.28571 k3= 0.42857 1850 1851 1 -0.60590882638284 -0.60590882638284 1852 2 -0.47479550371878 -0.47479550371878 1853 3 -0.35372082082076 -0.35372082082076 1854 4 -0.32114703356417 -0.32114703356417 1855 5 0.26433016228820 0.26433016228820 1856 6 0.35937314308174 0.35937314308174 1857 7 0.54258631199248 0.54258631199248 1858 8 0.57808837612486 0.57808837612486 1859 1860 kloop=140 1861 k1= -0.14286 k2= 0.42857 k3= -0.42857 1862 1863 1 -0.60771186147996 -0.60771186147996 1864 2 -0.46935411154154 -0.46935411154154 1865 3 -0.34955589234668 -0.34955589234668 1866 4 -0.33017933277360 -0.33017933277360 1867 5 0.27372845687505 0.27372845687505 1868 6 0.35324533931987 0.35324533931987 1869 7 0.53571129398622 0.53571129398622 1870 8 0.57208351829339 0.57208351829339 1871 1872 kloop=141 1873 k1= -0.14286 k2= 0.42857 k3= -0.28571 1874 1875 1 -0.64661342491080 -0.64661342491080 1876 2 -0.45934983674456 -0.45934983674456 1877 3 -0.36490632888246 -0.36490632888246 1878 4 -0.25911019783043 -0.25911019783043 1879 5 0.28124825044553 0.28124825044553 1880 6 0.43363211668225 0.43363211668225 1881 7 0.46687135091861 0.46687135091861 1882 8 0.51618482120352 0.51618482120352 1883 1884 kloop=142 1885 k1= -0.14286 k2= 0.42857 k3= -0.14286 1886 1887 1 -0.65965754152362 -0.65965754152362 1888 2 -0.51078887414843 -0.51078887414843 1889 3 -0.29160156658347 -0.29160156658347 1890 4 -0.20785673807836 -0.20785673807836 1891 5 0.24492281028852 0.24492281028852 1892 6 0.38475875124183 0.38475875124183 1893 7 0.41846101700294 0.41846101700294 1894 8 0.52916131315788 0.52916131315788 1895 1896 kloop=143 1897 k1= -0.14286 k2= 0.42857 k3= 0.00000 1898 1899 1 -0.66023777024660 -0.66023777024660 1900 2 -0.51034155085926 -0.51034155085926 1901 3 -0.25532065371657 -0.25532065371657 1902 4 -0.24987828219880 -0.24987828219880 1903 5 0.25226663263065 0.25226663263065 1904 6 0.37389219966913 0.37389219966913 1905 7 0.41026883951066 0.41026883951066 1906 8 0.53590617284801 0.53590617284801 1907 1908 kloop=144 1909 k1= -0.14286 k2= 0.42857 k3= 0.14286 1910 1911 1 -0.64844188734148 -0.64844188734148 1912 2 -0.45674684457893 -0.45674684457893 1913 3 -0.33733322178120 -0.33733322178120 1914 4 -0.29381498891634 -0.29381498891634 1915 5 0.32168869191653 0.32168869191653 1916 6 0.36835986598166 0.36835986598166 1917 7 0.48557024516101 0.48557024516101 1918 8 0.49935827303680 0.49935827303680 1919 1920 kloop=145 1921 k1= -0.14286 k2= 0.42857 k3= 0.28572 1922 1923 1 -0.61146877310327 -0.61146877310327 1924 2 -0.45405495204972 -0.45405495204972 1925 3 -0.34997362963754 -0.34997362963754 1926 4 -0.34381978599748 -0.34381978599748 1927 5 0.29447383555507 0.29447383555507 1928 6 0.35171799510862 0.35171799510862 1929 7 0.50333894206441 0.50333894206441 1930 8 0.56107466944488 0.56107466944488 1931 1932 kloop=146 1933 k1= -0.14286 k2= 0.42857 k3= 0.42857 1934 1935 1 -0.54981154319770 -0.54981154319770 1936 2 -0.53743608533305 -0.53743608533305 1937 3 -0.36193689896410 -0.36193689896410 1938 4 -0.29363852928767 -0.29363852928767 1939 5 0.22062977982782 0.22062977982782 1940 6 0.31513046056781 0.31513046056781 1941 7 0.57347780306275 0.57347780306275 1942 8 0.58357566368433 0.58357566368433 1943 1944 kloop=147 1945 k1= 0.00000 k2= -0.42857 k3= -0.42857 1946 1947 1 -0.62545448324610 -0.62545448324610 1948 2 -0.46966337742879 -0.46966337742879 1949 3 -0.30375057464481 -0.30375057464481 1950 4 -0.29672397129629 -0.29672397129629 1951 5 0.17468269171303 0.17468269171303 1952 6 0.27698358890131 0.27698358890131 1953 7 0.57004801228969 0.57004801228969 1954 8 0.58242182847764 0.58242182847764 1955 1956 kloop=148 1957 k1= 0.00000 k2= -0.42857 k3= -0.28571 1958 1959 1 -0.68465009097041 -0.68465009097041 1960 2 -0.38664210263460 -0.38664210263460 1961 3 -0.33631543581215 -0.33631543581215 1962 4 -0.27392872006140 -0.27392872006140 1963 5 0.20100630955055 0.20100630955055 1964 6 0.37801343842145 0.37801343842145 1965 7 0.49842842092071 0.49842842092071 1966 8 0.51598042330217 0.51598042330217 1967 1968 kloop=149 1969 k1= 0.00000 k2= -0.42857 k3= -0.14286 1970 1971 1 -0.70838809135175 -0.70838809135175 1972 2 -0.44225925760298 -0.44225925760298 1973 3 -0.27132515377039 -0.27132515377039 1974 4 -0.21476782622227 -0.21476782622227 1975 5 0.23944713342393 0.23944713342393 1976 6 0.37329326878818 0.37329326878818 1977 7 0.40463336855118 0.40463336855118 1978 8 0.51036201364012 0.51036201364012 1979 1980 kloop=150 1981 k1= 0.00000 k2= -0.42857 k3= 0.00000 1982 1983 1 -0.69692216471700 -0.69692216471700 1984 2 -0.49820186997748 -0.49820186997748 1985 3 -0.23217025827948 -0.23217025827948 1986 4 -0.16980460288581 -0.16980460288581 1987 5 0.21869639410025 0.21869639410025 1988 6 0.33413490199187 0.33413490199187 1989 7 0.35799166431704 0.35799166431704 1990 8 0.54815637920382 0.54815637920382 1991 1992 kloop=151 1993 k1= 0.00000 k2= -0.42857 k3= 0.14286 1994 1995 1 -0.65956715554598 -0.65956715554598 1996 2 -0.51085265537641 -0.51085265537641 1997 3 -0.29324326922489 -0.29324326922489 1998 4 -0.20591464343340 -0.20591464343340 1999 5 0.25024417521557 0.25024417521557 2000 6 0.37048795924005 0.37048795924005 2001 7 0.42921643029271 0.42921643029271 2002 8 0.52835934198861 0.52835934198861 2003 2004 kloop=152 2005 k1= 0.00000 k2= -0.42857 k3= 0.28572 2006 2007 1 -0.61086727390127 -0.61086727390127 2008 2 -0.47789457404019 -0.47789457404019 2009 3 -0.39423645681929 -0.39423645681929 2010 4 -0.26472940437868 -0.26472940437868 2011 5 0.24938487377786 0.24938487377786 2012 6 0.44795947252133 0.44795947252133 2013 7 0.47813374015472 0.47813374015472 2014 8 0.54174019802920 0.54174019802920 2015 2016 kloop=153 2017 k1= 0.00000 k2= -0.42857 k3= 0.42857 2018 2019 1 -0.55147730231426 -0.55147730231426 2020 2 -0.53604310615318 -0.53604310615318 2021 3 -0.35617750075660 -0.35617750075660 2022 4 -0.30007629619383 -0.30007629619383 2023 5 0.23000352481522 0.23000352481522 2024 6 0.30408410902200 0.30408410902200 2025 7 0.56347323681803 0.56347323681803 2026 8 0.59370217942441 0.59370217942441 2027 2028 kloop=154 2029 k1= 0.00000 k2= -0.28572 k3= -0.42857 2030 2031 1 -0.68107107401571 -0.68107107401571 2032 2 -0.42577725056110 -0.42577725056110 2033 3 -0.29418314297210 -0.29418314297210 2034 4 -0.27354923682024 -0.27354923682024 2035 5 0.18230124167422 0.18230124167422 2036 6 0.36622891736541 0.36622891736541 2037 7 0.52386259280387 0.52386259280387 2038 8 0.57726272266519 0.57726272266519 2039 2040 kloop=155 2041 k1= 0.00000 k2= -0.28572 k3= -0.28571 2042 2043 1 -0.75323005828398 -0.75323005828398 2044 2 -0.32066423709929 -0.32066423709929 2045 3 -0.25772453992936 -0.25772453992936 2046 4 -0.23554402829406 -0.23554402829406 2047 5 0.12800775269379 0.12800775269379 2048 6 0.37550148383252 0.37550148383252 2049 7 0.46873636578847 0.46873636578847 2050 8 0.50655821880777 0.50655821880777 2051 2052 kloop=156 2053 k1= 0.00000 k2= -0.28572 k3= -0.14286 2054 2055 1 -0.78835651967256 -0.78835651967256 2056 2 -0.28809128927553 -0.28809128927553 2057 3 -0.23941103347249 -0.23941103347249 2058 4 -0.19167572094375 -0.19167572094375 2059 5 0.18171136372402 0.18171136372402 2060 6 0.33221727244252 0.33221727244252 2061 7 0.36326505179609 0.36326505179609 2062 8 0.50107394916595 0.50107394916595 2063 2064 kloop=157 2065 k1= 0.00000 k2= -0.28572 k3= 0.00000 2066 2067 1 -0.78256274286410 -0.78256274286410 2068 2 -0.35409686806430 -0.35409686806430 2069 3 -0.21134956105486 -0.21134956105486 2070 4 -0.14683812599881 -0.14683812599881 2071 5 0.20186005794787 0.20186005794787 2072 6 0.29653736775049 0.29653736775049 2073 7 0.32410747949247 0.32410747949247 2074 8 0.53118261470158 0.53118261470158 2075 2076 kloop=158 2077 k1= 0.00000 k2= -0.28572 k3= 0.14286 2078 2079 1 -0.73704142078515 -0.73704142078515 2080 2 -0.39705731757188 -0.39705731757188 2081 3 -0.29325188877890 -0.29325188877890 2082 4 -0.17138126823155 -0.17138126823155 2083 5 0.23321505783224 0.23321505783224 2084 6 0.34285070455273 0.34285070455273 2085 7 0.41003548282869 0.41003548282869 2086 8 0.52629928481960 0.52629928481960 2087 2088 kloop=159 2089 k1= 0.00000 k2= -0.28572 k3= 0.28572 2090 2091 1 -0.65823056627077 -0.65823056627077 2092 2 -0.44367046539134 -0.44367046539134 2093 3 -0.38484006668571 -0.38484006668571 2094 4 -0.22930675273957 -0.22930675273957 2095 5 0.26490616045824 0.26490616045824 2096 6 0.42298488887584 0.42298488887584 2097 7 0.46365073808538 0.46365073808538 2098 8 0.56768212608419 0.56768212608419 2099 2100 kloop=160 2101 k1= 0.00000 k2= -0.28572 k3= 0.42857 2102 2103 1 -0.59369845022943 -0.59369845022943 2104 2 -0.52326816596498 -0.52326816596498 2105 3 -0.35899053530693 -0.35899053530693 2106 4 -0.26934253534688 -0.26934253534688 2107 5 0.24276876520427 0.24276876520427 2108 6 0.41038094193296 0.41038094193296 2109 7 0.50774339841572 0.50774339841572 2110 8 0.61368946518346 0.61368946518346 2111 2112 kloop=161 2113 k1= 0.00000 k2= -0.14286 k3= -0.42857 2114 2115 1 -0.70212685734808 -0.70212685734808 2116 2 -0.47422810943273 -0.47422810943273 2117 3 -0.24711774195496 -0.24711774195496 2118 4 -0.20232085390652 -0.20232085390652 2119 5 0.21956272400863 0.21956272400863 2120 6 0.35871274767664 0.35871274767664 2121 7 0.44630366324049 0.44630366324049 2122 8 0.62592127471532 0.62592127471532 2123 2124 kloop=162 2125 k1= 0.00000 k2= -0.14286 k3= -0.28571 2126 2127 1 -0.78680502664624 -0.78680502664624 2128 2 -0.33273375907313 -0.33273375907313 2129 3 -0.22200096425825 -0.22200096425825 2130 4 -0.14713256159707 -0.14713256159707 2131 5 0.15164268004382 0.15164268004382 2132 6 0.32928514447401 0.32928514447401 2133 7 0.40239580577718 0.40239580577718 2134 8 0.55689661233880 0.55689661233880 2135 2136 kloop=163 2137 k1= 0.00000 k2= -0.14286 k3= -0.14286 2138 2139 1 -0.83583625386216 -0.83583625386216 2140 2 -0.21450485266499 -0.21450485266499 2141 3 -0.16848318788418 -0.16848318788418 2142 4 -0.11305463504166 -0.11305463504166 2143 5 0.11444293281458 0.11444293281458 2144 6 0.25805437735488 0.25805437735488 2145 7 0.30614902719793 0.30614902719793 2146 8 0.51135214086952 0.51135214086952 2147 2148 kloop=164 2149 k1= 0.00000 k2= -0.14286 k3= 0.00000 2150 2151 1 -0.84322565876048 -0.84322565876048 2152 2 -0.18209606884576 -0.18209606884576 2153 3 -0.17543861390234 -0.17543861390234 2154 4 -0.10289670234838 -0.10289670234838 2155 5 0.15258808643583 0.15258808643583 2156 6 0.21287692981571 0.21287692981571 2157 7 0.25894612399029 0.25894612399029 2158 8 0.50786145198429 0.50786145198429 2159 2160 kloop=165 2161 k1= 0.00000 k2= -0.14286 k3= 0.14286 2162 2163 1 -0.80822581941493 -0.80822581941493 2164 2 -0.27625649843986 -0.27625649843986 2165 3 -0.23000875055165 -0.23000875055165 2166 4 -0.12886186371219 -0.12886186371219 2167 5 0.19384725093789 0.19384725093789 2168 6 0.27671137461318 0.27671137461318 2169 7 0.33381995848869 0.33381995848869 2170 8 0.53135490194969 0.53135490194969 2171 2172 kloop=166 2173 k1= 0.00000 k2= -0.14286 k3= 0.28572 2174 2175 1 -0.73480107535141 -0.73480107535141 2176 2 -0.42233782386361 -0.42233782386361 2177 3 -0.25835878536328 -0.25835878536328 2178 4 -0.18370084251320 -0.18370084251320 2179 5 0.25634224011217 0.25634224011217 2180 6 0.34410338022375 0.34410338022375 2181 7 0.39176839998668 0.39176839998668 2182 8 0.59198611372486 0.59198611372486 2183 2184 kloop=167 2185 k1= 0.00000 k2= -0.14286 k3= 0.42857 2186 2187 1 -0.64376920034883 -0.64376920034883 2188 2 -0.54715312365333 -0.54715312365333 2189 3 -0.25778606564300 -0.25778606564300 2190 4 -0.21784995497668 -0.21784995497668 2191 5 0.25720445723399 0.25720445723399 2192 6 0.36717205954568 0.36717205954568 2193 7 0.43388007493311 0.43388007493311 2194 8 0.64466019288842 0.64466019288842 2195 2196 kloop=168 2197 k1= 0.00000 k2= -0.00000 k3= -0.42857 2198 2199 1 -0.68711756723076 -0.68711756723076 2200 2 -0.52739431452420 -0.52739431452420 2201 3 -0.21644413720619 -0.21644413720619 2202 4 -0.15888821932746 -0.15888821932746 2203 5 0.23641351630976 0.23641351630976 2204 6 0.31392322253698 0.31392322253698 2205 7 0.40618380494351 0.40618380494351 2206 8 0.65269940047872 0.65269940047872 2207 2208 kloop=169 2209 k1= 0.00000 k2= -0.00000 k3= -0.28571 2210 2211 1 -0.78035946684169 -0.78035946684169 2212 2 -0.38369237237466 -0.38369237237466 2213 3 -0.18836942630106 -0.18836942630106 2214 4 -0.13111892513921 -0.13111892513921 2215 5 0.21032261099193 0.21032261099193 2216 6 0.27574759296570 0.27574759296570 2217 7 0.36651662811071 0.36651662811071 2218 8 0.59760409657780 0.59760409657780 2219 2220 kloop=170 2221 k1= 0.00000 k2= -0.00000 k3= -0.14286 2222 2223 1 -0.84273647566661 -0.84273647566661 2224 2 -0.23406073435147 -0.23406073435147 2225 3 -0.13488039432168 -0.13488039432168 2226 4 -0.07582672298121 -0.07582672298121 2227 5 0.14390363531758 0.14390363531758 2228 6 0.19574285916696 0.19574285916696 2229 7 0.28717167294194 0.28717167294194 2230 8 0.52585847475123 0.52585847475123 2231 2232 kloop=171 2233 k1= 0.00000 k2= -0.00000 k3= 0.00000 2234 2235 1 -0.86428820748489 -0.86428820748489 2236 2 -0.15684124140676 -0.15684124140676 2237 3 -0.08914333844176 -0.08914333844176 2238 4 -0.02477222949355 -0.02477222949355 2239 5 0.08361793279297 0.08361793279297 2240 6 0.14133956186519 0.14133956186519 2241 7 0.21985161114549 0.21985161114549 2242 8 0.49729705396527 0.49729705396527 2243 2244*********************************************************** 2245*********************************************************** 2246 Mulliken populations 2247*********************************************************** 2248*********************************************************** 2249 2250 Total spin moment (muB) 0.000000000 2251 2252 Up spin Down spin Sum Diff 2253 1 C 2.000000000 2.000000000 4.000000000 0.000000000 2254 2 C 2.000000000 2.000000000 4.000000000 0.000000000 2255 2256 Sum of MulP: up = 4.00000 down = 4.00000 2257 total= 8.00000 ideal(neutral)= 8.00000 2258 2259 2260 Decomposed Mulliken populations 2261 2262 1 C Up spin Down spin Sum Diff 2263 multiple 2264 s 0 0.515216186 0.515216186 1.030432373 0.000000000 2265 sum over m 0.515216186 0.515216186 1.030432373 0.000000000 2266 sum over m+mul 0.515216186 0.515216186 1.030432373 0.000000000 2267 px 0 0.493795100 0.493795100 0.987590200 0.000000000 2268 py 0 0.495466396 0.495466396 0.990932791 0.000000000 2269 pz 0 0.495522318 0.495522318 0.991044635 0.000000000 2270 sum over m 1.484783814 1.484783814 2.969567627 0.000000000 2271 sum over m+mul 1.484783814 1.484783814 2.969567627 0.000000000 2272 2273 2 C Up spin Down spin Sum Diff 2274 multiple 2275 s 0 0.515216186 0.515216186 1.030432373 0.000000000 2276 sum over m 0.515216186 0.515216186 1.030432373 0.000000000 2277 sum over m+mul 0.515216186 0.515216186 1.030432373 0.000000000 2278 px 0 0.493795100 0.493795100 0.987590200 0.000000000 2279 py 0 0.495466396 0.495466396 0.990932791 0.000000000 2280 pz 0 0.495522318 0.495522318 0.991044635 0.000000000 2281 sum over m 1.484783814 1.484783814 2.969567627 0.000000000 2282 sum over m+mul 1.484783814 1.484783814 2.969567627 0.000000000 2283 2284*********************************************************** 2285*********************************************************** 2286 Dipole moment (Debye) 2287*********************************************************** 2288*********************************************************** 2289 2290 Absolute D 0.00030219 2291 2292 Dx Dy Dz 2293 Total 0.00018746 0.00016473 0.00017041 2294 Core 19.02069892 16.71515966 17.29154447 2295 Electron -19.02051147 -16.71499493 -17.29137406 2296 Back ground -0.00000000 -0.00000000 -0.00000000 2297 2298*********************************************************** 2299*********************************************************** 2300 xyz-coordinates (Ang) and forces (Hartree/Bohr) 2301*********************************************************** 2302*********************************************************** 2303 2304<coordinates.forces 2305 2 2306 1 C 0.10000 -0.02000 0.01000 -0.091518205995 0.015562252889 -0.002754914082 2307 2 C 0.89000 0.89000 0.89000 0.091518205996 -0.015562252889 0.002754914082 2308coordinates.forces> 2309 2310*********************************************************** 2311*********************************************************** 2312 Fractional coordinates of the final structure 2313*********************************************************** 2314*********************************************************** 2315 2316 1 C 0.01966292134831 0.03651685393258 0.96910112359551 2317 2 C 0.25000000000000 0.25000000000000 0.25000000000000 2318 2319*********************************************************** 2320*********************************************************** 2321 Computational Time (second) 2322*********************************************************** 2323*********************************************************** 2324 2325 Elapsed.Time. 13.367 2326 2327 Min_ID Min_Time Max_ID Max_Time 2328 Total Computational Time = 0 13.367 0 13.367 2329 readfile = 0 3.509 0 3.509 2330 truncation = 0 0.000 0 0.000 2331 MD_pac = 0 0.000 0 0.000 2332 OutData = 0 0.045 0 0.045 2333 DFT = 0 9.520 0 9.520 2334 2335*** In DFT *** 2336 2337 Set_OLP_Kin = 0 0.731 0 0.731 2338 Set_Nonlocal = 0 2.473 0 2.473 2339 Set_ProExpn_VNA = 0 1.705 0 1.705 2340 Set_Hamiltonian = 0 0.130 0 0.130 2341 Poisson = 0 0.001 0 0.001 2342 Diagonalization = 0 0.718 0 0.718 2343 Mixing_DM = 0 0.004 0 0.004 2344 Force = 0 0.531 0 0.531 2345 Total_Energy = 0 3.081 0 3.081 2346 Set_Aden_Grid = 0 0.006 0 0.006 2347 Set_Orbitals_Grid = 0 0.007 0 0.007 2348 Set_Density_Grid = 0 0.112 0 0.112 2349 RestartFileDFT = 0 0.000 0 0.000 2350 Mulliken_Charge = 0 0.000 0 0.000 2351 FFT(2D)_Density = 0 0.019 0 0.019 2352 Others = 0 0.001 0 0.001 2353