1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2020 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief Default parameter sets for semi empirical models: sep%... 8!> ass, asp, app, a.u. parameters for the SCP-NDDO calculations 9!> ad, am, aq, a.u. parameters for the multipole approximation to 10!> dd, qq a.u. the two-centre, two-electron integrals. 11!> alp A**(-1) the exponents used to calculate the core-core 12!> repulsion terms. 13!> beta eV parameters for the two-centre, one-electron core 14!> resonance integrals. 15!> z the CORE charge on each element. 16!> eheat kcal/mol the experimental heat of formation for each element. 17!> eisol eV the calculated electronic energies for each element. 18!> fn1 A*eV AM1/PM3 specific parameters 19!> fn2 A**(-2) for the core-core repulsion 20!> fn3 A interaction. 21!> pre eV PDDG function 22!> d A PDDG function 23!> bfn1-3 special core-core interactions 24!> 25!> gdd, gpd, gsd, eV parameters for the Coulomb and exchange one-centre, 26!> gp2, gpp, gsp, eV two-electron integrals. 27!> gss, hsp eV 28!> uss, upp, udd eV electron kinetic energy integrals. 29!> sto_exponents a.u. the Slater exponents of the basis functions. 30!> 31!> all dimensions will be converted to a.u. at the end of the routines 32!> \par History 33!> BK (12.10.2004) 34!> JGH (36.03.2006) added PDDG function 35!> Samuele Giani - Teo (28.01.2008) : Parameters for PM6 36!> Troy Van Voorhis (12.03.2015): Parameters for PM6-FM 37!> Teodoro Laino [tlaino] - 03.2008 - University of Zurich: preparing for d-orbitals 38!> \author JGH (14.08.2004) 39! ************************************************************************************************** 40MODULE semi_empirical_parameters 41 42 USE input_constants, ONLY: & 43 do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, & 44 do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1 45 USE kinds, ONLY: dp 46 USE periodic_table, ONLY: ptable 47 USE physcon, ONLY: angstrom,& 48 evolt,& 49 kcalmol 50 USE semi_empirical_par_utils, ONLY: calpar,& 51 convert_param_to_cp2k,& 52 valence_electrons 53 USE semi_empirical_types, ONLY: semi_empirical_type 54#include "./base/base_uses.f90" 55 56 IMPLICIT NONE 57 58 PRIVATE 59 60 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_parameters' 61 62 INTEGER, PARAMETER, PRIVATE :: nelem = 106 63 64 REAL(KIND=dp), DIMENSION(0:nelem, 0:nelem) :: xab_pm6, aab_pm6, xab_pm6fm, aab_pm6fm 65 66 PUBLIC :: mndo_default_parameter, & 67 am1_default_parameter, & 68 rm1_default_parameter, & 69 pdg_default_parameter, & 70 pm3_default_parameter, & 71 pm6_default_parameter, & 72 pm6fm_default_parameter, & 73 pcharge_default_parameter, & 74 pnnl_default_parameter 75 76CONTAINS 77 78! ************************************************************************************************** 79!> \brief Default parameter sets for semi empirical models: POINT_CHARGE 80!> \param sep ... 81!> \param z ... 82! ************************************************************************************************** 83 SUBROUTINE pcharge_default_parameter(sep, z) 84 TYPE(semi_empirical_type), POINTER :: sep 85 INTEGER :: z 86 87 CHARACTER(len=*), PARAMETER :: routineN = 'pcharge_default_parameter', & 88 routineP = moduleN//':'//routineN 89 90 sep%typ = do_method_pchg 91 sep%name = "CLASSICAL" 92 sep%eheat = 0.0_dp 93 sep%z = z 94 sep%defined = .TRUE. 95 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 96 97 END SUBROUTINE pcharge_default_parameter 98 99! ************************************************************************************************** 100!> \brief Default parameter sets for semi empirical models: MNDO 101!> \param sep ... 102!> \param z ... 103!> \param itype ... 104! ************************************************************************************************** 105 SUBROUTINE mndo_default_parameter(sep, z, itype) 106 TYPE(semi_empirical_type), POINTER :: sep 107 INTEGER, INTENT(IN) :: z, itype 108 109 CHARACTER(len=*), PARAMETER :: routineN = 'mndo_default_parameter', & 110 routineP = moduleN//':'//routineN 111 112 sep%typ = itype 113 sep%name = ptable(z)%name 114 sep%eheat = ptable(z)%heat_of_formation/kcalmol 115 sep%z = z 116 117 SELECT CASE (z) 118 CASE DEFAULT 119 CPABORT("invalid atomic number") 120 CASE (0) 121 sep%defined = .TRUE. 122 CASE (1) 123 !Hydrogen 124 sep%defined = .TRUE. 125 sep%alp = 2.5441341_dp 126 sep%beta(0) = -6.9890640_dp 127 sep%sto_exponents(0) = 1.3319670_dp 128 sep%uss = -11.9062760_dp 129 sep%gss = 12.8480000_dp 130 sep%ass = 1.0e-16_dp 131 sep%asp = 1.0e-16_dp 132 sep%app = 1.0e-16_dp 133 CASE (2) 134 CASE (3) 135 !Lithium 136 sep%defined = .TRUE. 137 sep%alp = 1.2083987_dp 138 sep%beta(0) = -0.1904126_dp 139 sep%beta(1) = -0.1904126_dp 140 sep%sto_exponents(0) = 0.4296141_dp 141 sep%sto_exponents(1) = 0.7554884_dp 142 sep%uss = -4.8578570_dp 143 sep%upp = -2.0266084_dp 144 sep%gss = 7.5947069_dp 145 sep%gsp = 6.7259856_dp 146 sep%gpp = 8.6596829_dp 147 sep%gp2 = 3.8714751_dp 148 sep%hsp = 5.0003381_dp 149 CASE (4) 150 !Beryllium 151 sep%defined = .TRUE. 152 sep%uss = -16.6023780_dp 153 sep%upp = -10.7037710_dp 154 sep%beta(0) = -4.0170960_dp 155 sep%beta(1) = -4.0170960_dp 156 sep%sto_exponents(0) = 1.0042100_dp 157 sep%sto_exponents(1) = 1.0042100_dp 158 sep%alp = 1.6694340_dp 159 sep%gss = 9.0000000_dp 160 sep%gsp = 7.4300000_dp 161 sep%gpp = 6.9700000_dp 162 sep%gp2 = 6.2200000_dp 163 sep%hsp = 1.2800000_dp 164 CASE (5) 165 !Boron 166 sep%defined = .TRUE. 167 sep%uss = -34.5471300_dp 168 sep%upp = -23.1216900_dp 169 sep%beta(0) = -8.2520540_dp 170 sep%beta(1) = -8.2520540_dp 171 sep%sto_exponents(0) = 1.5068010_dp 172 sep%sto_exponents(1) = 1.5068010_dp 173 sep%alp = 2.1349930_dp 174 sep%gss = 10.5900000_dp 175 sep%gsp = 9.5600000_dp 176 sep%gpp = 8.8600000_dp 177 sep%gp2 = 7.8600000_dp 178 sep%hsp = 1.8100000_dp 179 CASE (6) 180 !Carbon 181 sep%defined = .TRUE. 182 sep%uss = -52.2797450_dp 183 sep%upp = -39.2055580_dp 184 sep%beta(0) = -18.9850440_dp 185 sep%beta(1) = -7.9341220_dp 186 sep%sto_exponents(0) = 1.7875370_dp 187 sep%sto_exponents(1) = 1.7875370_dp 188 sep%alp = 2.5463800_dp 189 sep%gss = 12.2300000_dp 190 sep%gsp = 11.4700000_dp 191 sep%gpp = 11.0800000_dp 192 sep%gp2 = 9.8400000_dp 193 sep%hsp = 2.4300000_dp 194 CASE (7) 195 !Nitrogen 196 sep%defined = .TRUE. 197 sep%uss = -71.9321220_dp 198 sep%upp = -57.1723190_dp 199 sep%beta(0) = -20.4957580_dp 200 sep%beta(1) = -20.4957580_dp 201 sep%sto_exponents(0) = 2.2556140_dp 202 sep%sto_exponents(1) = 2.2556140_dp 203 sep%alp = 2.8613420_dp 204 sep%gss = 13.5900000_dp 205 sep%gsp = 12.6600000_dp 206 sep%gpp = 12.9800000_dp 207 sep%gp2 = 11.5900000_dp 208 sep%hsp = 3.1400000_dp 209 CASE (8) 210 !Oxygen 211 sep%defined = .TRUE. 212 sep%uss = -99.6443090_dp 213 sep%upp = -77.7974720_dp 214 sep%beta(0) = -32.6880820_dp 215 sep%beta(1) = -32.6880820_dp 216 sep%sto_exponents(0) = 2.6999050_dp 217 sep%sto_exponents(1) = 2.6999050_dp 218 sep%alp = 3.1606040_dp 219 sep%gss = 15.4200000_dp 220 sep%gsp = 14.4800000_dp 221 sep%gpp = 14.5200000_dp 222 sep%gp2 = 12.9800000_dp 223 sep%hsp = 3.9400000_dp 224 sep%ass = 1.0e-16_dp 225 sep%asp = 6.0_dp 226 sep%app = 1.0e-16_dp 227 CASE (9) 228 !Fluorine 229 sep%defined = .TRUE. 230 sep%uss = -131.0715480_dp 231 sep%upp = -105.7821370_dp 232 sep%beta(0) = -48.2904660_dp 233 sep%beta(1) = -36.5085400_dp 234 sep%sto_exponents(0) = 2.8484870_dp 235 sep%sto_exponents(1) = 2.8484870_dp 236 sep%alp = 3.4196606_dp 237 sep%gss = 16.9200000_dp 238 sep%gsp = 17.2500000_dp 239 sep%gpp = 16.7100000_dp 240 sep%gp2 = 14.9100000_dp 241 sep%hsp = 4.8300000_dp 242 CASE (10) 243 CASE (11) 244 !Sodium 245 sep%defined = .TRUE. 246 sep%uss = -5.1235942_dp 247 sep%upp = -3.0124713_dp 248 sep%beta(0) = -1.4916657_dp 249 sep%beta(1) = -0.2208233_dp 250 sep%sto_exponents(0) = 0.8213124_dp 251 sep%sto_exponents(1) = 1.0303270_dp 252 sep%alp = 5.9940638_dp 253 sep%gss = 6.9934520_dp 254 sep%gsp = 5.4380530_dp 255 sep%gpp = 6.9285408_dp 256 sep%gp2 = 2.4299952_dp 257 sep%hsp = 3.1374231_dp 258 CASE (12) 259 !Magnesium 260 sep%defined = .TRUE. 261 sep%uss = -14.8057921_dp 262 sep%upp = -12.7545494_dp 263 sep%beta(0) = -0.0999626_dp 264 sep%beta(1) = -7.6952692_dp 265 sep%sto_exponents(0) = 0.9394811_dp 266 sep%sto_exponents(1) = 1.3103428_dp 267 sep%alp = 0.5354201_dp 268 sep%gss = 6.9632774_dp 269 sep%gsp = 8.2410934_dp 270 sep%gpp = 10.0000349_dp 271 sep%gp2 = 9.0593304_dp 272 sep%hsp = 0.7165063_dp 273 CASE (13) 274 !Aluminium 275 sep%defined = .TRUE. 276 sep%uss = -23.8070970_dp 277 sep%upp = -17.5198780_dp 278 sep%beta(0) = -2.6702840_dp 279 sep%beta(1) = -2.6702840_dp 280 sep%sto_exponents(0) = 1.4441610_dp 281 sep%sto_exponents(1) = 1.4441610_dp 282 sep%alp = 1.8688394_dp 283 sep%gss = 8.0900000_dp 284 sep%gsp = 6.6300000_dp 285 sep%gpp = 5.9800000_dp 286 sep%gp2 = 5.4000000_dp 287 sep%hsp = 0.7000000_dp 288 CASE (14) 289 !Silicon 290 sep%defined = .TRUE. 291 sep%uss = -37.0375330_dp 292 sep%upp = -27.7696780_dp 293 sep%beta(0) = -9.0868040_dp 294 sep%beta(1) = -1.0758270_dp 295 sep%sto_exponents(0) = 1.3159860_dp 296 sep%sto_exponents(1) = 1.7099430_dp 297 sep%alp = 2.2053160_dp 298 sep%gss = 9.8200000_dp 299 sep%gsp = 8.3600000_dp 300 sep%gpp = 7.3100000_dp 301 sep%gp2 = 6.5400000_dp 302 sep%hsp = 1.3200000_dp 303 CASE (15) 304 !Phosphorus 305 sep%defined = .TRUE. 306 sep%uss = -56.1433600_dp 307 sep%upp = -42.8510800_dp 308 sep%beta(0) = -6.7916000_dp 309 sep%beta(1) = -6.7916000_dp 310 sep%sto_exponents(0) = 2.1087200_dp 311 sep%sto_exponents(1) = 1.7858100_dp 312 sep%alp = 2.4152800_dp 313 sep%gss = 11.5600000_dp 314 sep%gsp = 10.0800000_dp 315 sep%gpp = 8.6400000_dp 316 sep%gp2 = 7.6800000_dp 317 sep%hsp = 1.9200000_dp 318 CASE (16) 319 !Sulphur 320 sep%defined = .TRUE. 321 sep%uss = -72.2422810_dp 322 sep%upp = -56.9732070_dp 323 sep%beta(0) = -10.7616700_dp 324 sep%beta(1) = -10.1084330_dp 325 sep%sto_exponents(0) = 2.3129620_dp 326 sep%sto_exponents(1) = 2.0091460_dp 327 sep%alp = 2.4780260_dp 328 sep%gss = 12.8800000_dp 329 sep%gsp = 11.2600000_dp 330 sep%gpp = 9.9000000_dp 331 sep%gp2 = 8.8300000_dp 332 sep%hsp = 2.2600000_dp 333 CASE (17) 334 !Chlorine 335 sep%defined = .TRUE. 336 sep%uss = -100.2271660_dp 337 sep%upp = -77.3786670_dp 338 sep%beta(0) = -14.2623200_dp 339 sep%beta(1) = -14.2623200_dp 340 sep%sto_exponents(0) = 3.7846450_dp 341 sep%sto_exponents(1) = 2.0362630_dp 342 sep%alp = 2.5422010_dp 343 sep%gss = 15.0300000_dp 344 sep%gsp = 13.1600000_dp 345 sep%gpp = 11.3000000_dp 346 sep%gp2 = 9.9700000_dp 347 sep%hsp = 2.4200000_dp 348 CASE (18) 349 CASE (19) 350 !Potassium 351 sep%defined = .TRUE. 352 sep%uss = -3.6401731_dp 353 sep%upp = -2.0249253_dp 354 sep%beta(0) = -0.1361851_dp 355 sep%beta(1) = -2.8142350_dp 356 sep%sto_exponents(0) = 0.7276039_dp 357 sep%sto_exponents(1) = 0.9871174_dp 358 sep%alp = 0.5616422_dp 359 sep%gss = 3.7939792_dp 360 sep%gsp = 6.4170233_dp 361 sep%gpp = 5.0972823_dp 362 sep%gp2 = 2.1945567_dp 363 sep%hsp = 1.5788130_dp 364 CASE (20) 365 !Calcium 366 sep%defined = .TRUE. 367 sep%uss = -12.3919094_dp 368 sep%upp = -9.9348289_dp 369 sep%beta(0) = -8.6404687_dp 370 sep%beta(1) = -9.9515712_dp 371 sep%sto_exponents(0) = 1.0034161_dp 372 sep%sto_exponents(1) = 1.3102564_dp 373 sep%alp = 0.4999997_dp 374 sep%gss = 6.5321649_dp 375 sep%gsp = 6.5424442_dp 376 sep%gpp = 6.4627059_dp 377 sep%gp2 = 6.3842472_dp 378 sep%hsp = 0.5789676_dp 379 CASE (21:29) 380 CASE (30) 381 !Zinc 382 sep%defined = .TRUE. 383 sep%uss = -20.8397160_dp 384 sep%upp = -19.6252240_dp 385 sep%beta(0) = -1.0000000_dp 386 sep%beta(1) = -2.0000000_dp 387 sep%sto_exponents(0) = 2.0473590_dp 388 sep%sto_exponents(1) = 1.4609460_dp 389 sep%alp = 1.5064570_dp 390 sep%gss = 11.8000000_dp 391 sep%gsp = 11.1820180_dp 392 sep%gpp = 13.3000000_dp 393 sep%gp2 = 12.9305200_dp 394 sep%hsp = 0.4846060_dp 395 CASE (31) 396 !Gallium 397 sep%defined = .TRUE. 398 sep%uss = -28.3044924_dp 399 sep%upp = -27.2063910_dp 400 sep%beta(0) = -3.9987435_dp 401 sep%beta(1) = -4.3146711_dp 402 sep%sto_exponents(0) = 0.6986316_dp 403 sep%sto_exponents(1) = 1.8386933_dp 404 sep%alp = 2.7577991_dp 405 sep%gss = 7.5468114_dp 406 sep%gsp = 10.4697612_dp 407 sep%gpp = 8.4599454_dp 408 sep%gp2 = 10.4251148_dp 409 sep%hsp = 1.0628013_dp 410 CASE (32) 411 !Germanium 412 sep%defined = .TRUE. 413 sep%uss = -33.9493670_dp 414 sep%upp = -27.4251050_dp 415 sep%beta(0) = -4.5164790_dp 416 sep%beta(1) = -1.7555170_dp 417 sep%sto_exponents(0) = 1.2931800_dp 418 sep%sto_exponents(1) = 2.0205640_dp 419 sep%alp = 1.9784980_dp 420 sep%gss = 9.8000000_dp 421 sep%gsp = 8.3000000_dp 422 sep%gpp = 7.3000000_dp 423 sep%gp2 = 6.5000000_dp 424 sep%hsp = 1.3000000_dp 425 CASE (33) 426 !Arsenic 427 sep%defined = .TRUE. 428 sep%uss = -38.6240790_dp 429 sep%upp = -33.4995395_dp 430 sep%beta(0) = -3.9998231_dp 431 sep%beta(1) = -4.9056176_dp 432 sep%sto_exponents(0) = 2.5614338_dp 433 sep%sto_exponents(1) = 1.6117315_dp 434 sep%alp = 1.9381219_dp 435 sep%gss = 6.7464011_dp 436 sep%gsp = 5.6174985_dp 437 sep%gpp = 6.9333925_dp 438 sep%gp2 = 6.3054798_dp 439 sep%hsp = 0.5994346_dp 440 CASE (34) 441 !Selenium 442 sep%defined = .TRUE. 443 sep%uss = -49.8117347_dp 444 sep%upp = -38.0475911_dp 445 sep%beta(0) = -12.4685178_dp 446 sep%beta(1) = -5.1744376_dp 447 sep%sto_exponents(0) = 0.7242956_dp 448 sep%sto_exponents(1) = 1.9267288_dp 449 sep%alp = 2.3513155_dp 450 sep%gss = 10.3549483_dp 451 sep%gsp = 5.2801360_dp 452 sep%gpp = 7.3611317_dp 453 sep%gp2 = 6.1897284_dp 454 sep%hsp = 0.5996560_dp 455 CASE (35) 456 !Bromine 457 sep%defined = .TRUE. 458 sep%uss = -99.98644050_dp 459 sep%upp = -75.67130750_dp 460 sep%beta(0) = -8.91710700_dp 461 sep%beta(1) = -9.94374000_dp 462 sep%sto_exponents(0) = 3.85430190_dp 463 sep%sto_exponents(1) = 2.19920910_dp 464 sep%alp = 2.44570510_dp 465 sep%gss = 15.03643948_dp 466 sep%gsp = 13.03468242_dp 467 sep%gpp = 11.27632539_dp 468 sep%gp2 = 9.85442552_dp 469 sep%hsp = 2.45586832_dp 470 CASE (36) 471 CASE (37) 472 !Rubidium 473 sep%defined = .TRUE. 474 sep%uss = -4.3098071_dp 475 sep%upp = -2.7381921_dp 476 sep%beta(0) = -2.2062173_dp 477 sep%beta(1) = -6.2176392_dp 478 sep%sto_exponents(0) = 4.0001632_dp 479 sep%sto_exponents(1) = 0.9187408_dp 480 sep%alp = 0.9976197_dp 481 sep%gss = 10.7409462_dp 482 sep%gsp = 11.4853623_dp 483 sep%gpp = 8.9878480_dp 484 sep%gp2 = 7.7258368_dp 485 sep%hsp = 0.1999294_dp 486 CASE (38) 487 !Strontium 488 sep%defined = .TRUE. 489 sep%uss = -10.8451287_dp 490 sep%upp = -8.3129821_dp 491 sep%beta(0) = -9.9683427_dp 492 sep%beta(1) = -9.9946390_dp 493 sep%sto_exponents(0) = 1.3729266_dp 494 sep%sto_exponents(1) = 1.1118128_dp 495 sep%alp = 0.5082703_dp 496 sep%gss = 4.9305520_dp 497 sep%gsp = 4.4249843_dp 498 sep%gpp = 4.0178045_dp 499 sep%gp2 = 4.0335640_dp 500 sep%hsp = 0.6272993_dp 501 CASE (39:47) 502 CASE (48) 503 !Cadmium 504 sep%defined = .TRUE. 505 sep%uss = -26.1908325_dp 506 sep%upp = -22.4523736_dp 507 sep%beta(0) = -11.9610608_dp 508 sep%beta(1) = -3.9999848_dp 509 sep%sto_exponents(0) = 1.4192491_dp 510 sep%sto_exponents(1) = 1.0480637_dp 511 sep%alp = 1.1507745_dp 512 sep%gss = 17.2196544_dp 513 sep%gsp = 17.9900180_dp 514 sep%gpp = 19.2007795_dp 515 sep%gp2 = 19.0000212_dp 516 sep%hsp = 0.7384511_dp 517 CASE (49) 518 !Indium 519 sep%defined = .TRUE. 520 sep%uss = -28.0980892_dp 521 sep%upp = -19.2780588_dp 522 sep%beta(0) = -6.3107479_dp 523 sep%beta(1) = -2.7025837_dp 524 sep%sto_exponents(0) = 1.7625740_dp 525 sep%sto_exponents(1) = 1.8648962_dp 526 sep%alp = 2.3438756_dp 527 sep%gss = 9.4928794_dp 528 sep%gsp = 7.0094241_dp 529 sep%gpp = 9.6640986_dp 530 sep%gp2 = 7.0100315_dp 531 sep%hsp = 0.5995894_dp 532 CASE (50) 533 !Tin 534 sep%defined = .TRUE. 535 sep%uss = -40.8518020_dp 536 sep%upp = -28.5602490_dp 537 sep%beta(0) = -3.2351470_dp 538 sep%beta(1) = -4.2904160_dp 539 sep%sto_exponents(0) = 2.0803800_dp 540 sep%sto_exponents(1) = 1.9371060_dp 541 sep%alp = 1.8008140_dp 542 sep%gss = 9.8000000_dp 543 sep%gsp = 8.3000000_dp 544 sep%gpp = 7.3000000_dp 545 sep%gp2 = 6.5000000_dp 546 sep%hsp = 1.3000000_dp 547 CASE (51) 548 !Antimony 549 sep%defined = .TRUE. 550 sep%uss = -42.0643435_dp 551 sep%upp = -35.0626031_dp 552 sep%beta(0) = -0.9999715_dp 553 sep%beta(1) = -4.0920176_dp 554 sep%sto_exponents(0) = 3.6458835_dp 555 sep%sto_exponents(1) = 1.9733156_dp 556 sep%alp = 1.9763403_dp 557 sep%gss = 10.6739308_dp 558 sep%gsp = 7.0477648_dp 559 sep%gpp = 6.7446162_dp 560 sep%gp2 = 6.3408531_dp 561 sep%hsp = 0.5997512_dp 562 CASE (52) 563 !Tellurium 564 sep%defined = .TRUE. 565 sep%uss = -84.2274722_dp 566 sep%upp = -46.5332871_dp 567 sep%beta(0) = -8.5622652_dp 568 sep%beta(1) = -2.6942963_dp 569 sep%sto_exponents(0) = 2.7461609_dp 570 sep%sto_exponents(1) = 1.6160376_dp 571 sep%alp = 2.2924145_dp 572 sep%gss = 5.1367706_dp 573 sep%gsp = 11.0720752_dp 574 sep%gpp = 5.8447934_dp 575 sep%gp2 = 5.0720495_dp 576 sep%hsp = 0.5997994_dp 577 CASE (53) 578 !Iodine 579 sep%defined = .TRUE. 580 sep%uss = -100.00305380_dp 581 sep%upp = -74.61146920_dp 582 sep%beta(0) = -7.41445100_dp 583 sep%beta(1) = -6.19678100_dp 584 sep%sto_exponents(0) = 2.27296100_dp 585 sep%sto_exponents(1) = 2.16949800_dp 586 sep%alp = 2.20732000_dp 587 sep%gss = 15.04044855_dp 588 sep%gsp = 13.05655798_dp 589 sep%gpp = 11.14778369_dp 590 sep%gp2 = 9.91409071_dp 591 sep%hsp = 2.45638202_dp 592 CASE (54) 593 CASE (55) 594 !Cesium 595 sep%defined = .TRUE. 596 sep%uss = -3.2184078_dp 597 sep%upp = -1.7699113_dp 598 sep%beta(0) = -1.6043600_dp 599 sep%beta(1) = -4.2698040_dp 600 sep%sto_exponents(0) = 6.0004170_dp 601 sep%sto_exponents(1) = 0.8986916_dp 602 sep%alp = 0.4981646_dp 603 sep%gss = 7.6447851_dp 604 sep%gsp = 3.0454989_dp 605 sep%gpp = 10.0000745_dp 606 sep%gp2 = 6.1761092_dp 607 sep%hsp = 0.4647853_dp 608 CASE (56) 609 !Barium 610 sep%defined = .TRUE. 611 sep%uss = -10.1125345_dp 612 sep%upp = -8.2347224_dp 613 sep%beta(0) = -9.9994459_dp 614 sep%beta(1) = -9.6197255_dp 615 sep%sto_exponents(0) = 1.9765973_dp 616 sep%sto_exponents(1) = 1.3157348_dp 617 sep%alp = 0.8594840_dp 618 sep%gss = 4.8486178_dp 619 sep%gsp = 4.5659982_dp 620 sep%gpp = 5.0937708_dp 621 sep%gp2 = 5.2125824_dp 622 sep%hsp = 0.5237082_dp 623 CASE (57:79) 624 CASE (80) 625 !Mercury 626 sep%defined = .TRUE. 627 sep%uss = -19.8095740_dp 628 sep%upp = -13.1025300_dp 629 sep%beta(0) = -0.4045250_dp 630 sep%beta(1) = -6.2066830_dp 631 sep%sto_exponents(0) = 2.2181840_dp 632 sep%sto_exponents(1) = 2.0650380_dp 633 sep%alp = 1.3356410_dp 634 sep%gss = 10.8000000_dp 635 sep%gsp = 9.3000000_dp 636 sep%gpp = 14.3000000_dp 637 sep%gp2 = 13.5000000_dp 638 sep%hsp = 1.3000000_dp 639 CASE (81) 640 !Thallium 641 sep%defined = .TRUE. 642 sep%uss = -29.7009655_dp 643 sep%upp = -29.5937539_dp 644 sep%beta(0) = -4.9667442_dp 645 sep%beta(1) = -7.7616060_dp 646 sep%sto_exponents(0) = 4.0000447_dp 647 sep%sto_exponents(1) = 1.8076332_dp 648 sep%alp = 1.3116968_dp 649 sep%gss = 8.8675337_dp 650 sep%gsp = 12.1148290_dp 651 sep%gpp = 10.6532769_dp 652 sep%gp2 = 13.5333191_dp 653 sep%hsp = 0.5997565_dp 654 CASE (82) 655 !Lead 656 sep%defined = .TRUE. 657 sep%uss = -47.3196920_dp 658 sep%upp = -28.8475600_dp 659 sep%beta(0) = -8.0423870_dp 660 sep%beta(1) = -3.0000000_dp 661 sep%sto_exponents(0) = 2.4982860_dp 662 sep%sto_exponents(1) = 2.0820710_dp 663 sep%alp = 1.7283330_dp 664 sep%gss = 9.8000000_dp 665 sep%gsp = 8.3000000_dp 666 sep%gpp = 7.3000000_dp 667 sep%gp2 = 6.5000000_dp 668 sep%hsp = 1.3000000_dp 669 CASE (83) 670 !Bismuth 671 sep%defined = .TRUE. 672 sep%uss = -53.5827147_dp 673 sep%upp = -39.4572213_dp 674 sep%beta(0) = -9.0000249_dp 675 sep%beta(1) = -1.9830269_dp 676 sep%sto_exponents(0) = 2.6772255_dp 677 sep%sto_exponents(1) = 0.6936864_dp 678 sep%alp = 5.7660628_dp 679 sep%gss = 8.3702778_dp 680 sep%gsp = 7.7974668_dp 681 sep%gpp = 9.8303165_dp 682 sep%gp2 = 8.9291355_dp 683 sep%hsp = 0.5999908_dp 684 CASE (84:nelem) 685 END SELECT 686 ! In case overwrite with MNDO-d parameters 687 IF (itype == do_method_mndod) CALL mndod_default_parameter(sep, z) 688 ! Finalize parameters for the element 689 CALL valence_electrons(sep, extended_basis_set=(itype == do_method_mndod)) 690 CALL calpar(z, sep) 691 CALL convert_param_to_cp2k(sep) 692 693 END SUBROUTINE mndo_default_parameter 694 695! ************************************************************************************************** 696!> \brief Default parameter sets for semi empirical models developed at PNNL 697!> \param sep ... 698!> \param z ... 699! ************************************************************************************************** 700 SUBROUTINE pnnl_default_parameter(sep, z) 701 TYPE(semi_empirical_type), POINTER :: sep 702 INTEGER, INTENT(IN) :: z 703 704 CHARACTER(len=*), PARAMETER :: routineN = 'pnnl_default_parameter', & 705 routineP = moduleN//':'//routineN 706 REAL(KIND=dp), PARAMETER :: Ang = 0.529167_dp, eV = 27.21_dp 707 708 sep%typ = do_method_pnnl 709 sep%name = ptable(z)%name 710 sep%eheat = ptable(z)%heat_of_formation/kcalmol 711 sep%z = z 712 713 SELECT CASE (z) 714 CASE DEFAULT 715 CPABORT("invalid atomic number") 716 CASE (0) 717 sep%defined = .TRUE. 718 CASE (1) 719 !Hydrogen 720 sep%defined = .TRUE. 721 sep%alp = 3.323150026265647_dp*Ang/angstrom 722 sep%beta(0) = -6.070138572957370_dp*evolt/eV 723 sep%beta(1) = 0.0_dp*evolt/eV 724 sep%sto_exponents(0) = 1.220643961907751_dp 725 sep%sto_exponents(1) = 1.351277996861119_dp 726 sep%uss = -11.185667_dp*evolt/eV 727 sep%upp = 1000000.0_dp*evolt/eV 728 sep%gss = 14.794208_dp*evolt/eV 729 sep%gsp = 0.0_dp*evolt/eV 730 sep%gpp = 0.0_dp*evolt/eV 731 sep%gp2 = 0.0_dp*evolt/eV 732 sep%hsp = 0.0_dp*evolt/eV 733 sep%ass = 1.0e-16_dp 734 sep%asp = 3.355792629670590_dp 735 sep%app = 0.03941680815458009_dp 736 sep%de = 20.06411392885370_dp/eV 737 sep%nr = 1 738 sep%acoul = 16.27368453086666_dp/eV 739 ! This parameterization explicitly supports 740 ! p-orbitals for H. So by default we turn them 741 ! on for this element. 742 sep%p_orbitals_on_h = .TRUE. 743 CASE (8) 744 !Oxygen 745 sep%defined = .TRUE. 746 sep%alp = 2.980042911001686_dp*Ang/angstrom 747 sep%beta(0) = -40.62654394990248_dp*evolt/eV 748 sep%beta(1) = -28.39467965792422_dp*evolt/eV 749 sep%sto_exponents(0) = 3.814650982832301_dp 750 sep%sto_exponents(1) = 2.446497244623426_dp 751 sep%uss = -79.081852_dp*evolt/eV 752 sep%upp = -72.59032_dp*evolt/eV 753 sep%gss = 15.75576_dp*evolt/eV 754 sep%gsp = 10.62116_dp*evolt/eV 755 sep%gpp = 13.654016_dp*evolt/eV 756 sep%gp2 = 12.406095_dp*evolt/eV 757 sep%hsp = 0.593883_dp*evolt/eV 758 sep%ass = 1.0e-16_dp 759 sep%asp = 3.583554483196465_dp 760 sep%app = 0.0008605218877175237_dp 761 sep%de = 7.159002319741392_dp/eV 762 sep%nr = 2 763 sep%acoul = 16.22361790703965_dp/eV 764 END SELECT 765 ! Finalize parameters for the element 766 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 767 CALL calpar(z, sep) 768 CALL convert_param_to_cp2k(sep) 769 770 END SUBROUTINE pnnl_default_parameter 771 772! ************************************************************************************************** 773!> \brief Additional default parameter sets for semi empirical models: MNDO-d 774!> \param sep ... 775!> \param z ... 776! ************************************************************************************************** 777 SUBROUTINE mndod_default_parameter(sep, z) 778 TYPE(semi_empirical_type), POINTER :: sep 779 INTEGER :: z 780 781 CHARACTER(len=*), PARAMETER :: routineN = 'mndod_default_parameter', & 782 routineP = moduleN//':'//routineN 783 784 SELECT CASE (z) 785 CASE (11) 786 ! Sodium 787 sep%defined = .TRUE. 788 sep%uss = -5.20100000_dp 789 sep%upp = -2.71257317_dp 790 sep%beta(0) = -1.08738166_dp 791 sep%beta(1) = -0.48623935_dp 792 sep%sto_exponents(0) = 0.98750834_dp 793 sep%sto_exponents(1) = 0.89334983_dp 794 sep%zn(0) = 0.65411258_dp 795 sep%zn(1) = 0.56440874_dp 796 sep%alp = 1.17010202_dp 797 sep%gss = 4.59444476_dp 798 sep%gsp = 4.14757400_dp 799 sep%gpp = 4.29919761_dp 800 sep%gp2 = 3.79695732_dp 801 sep%hsp = 0.53440874_dp 802 CASE (12) 803 ! Magnesium 804 sep%defined = .TRUE. 805 sep%uss = -15.09700000_dp 806 sep%upp = -10.65000000_dp 807 sep%beta(0) = -1.89588355_dp 808 sep%beta(1) = -2.14108943_dp 809 sep%sto_exponents(0) = 1.44890446_dp 810 sep%sto_exponents(1) = 0.95293002_dp 811 sep%zn(0) = 1.05000000_dp 812 sep%zn(1) = 0.92527190_dp 813 sep%alp = 1.62146984_dp 814 sep%gss = 7.37513258_dp 815 sep%gsp = 6.88890741_dp 816 sep%gpp = 7.04795383_dp 817 sep%gp2 = 6.22459871_dp 818 sep%hsp = 0.72673390_dp 819 CASE (13) 820 !Aluminium 821 sep%defined = .TRUE. 822 sep%uss = -24.01792910_dp 823 sep%upp = -20.79597967_dp 824 sep%udd = -5.22082737_dp 825 sep%beta(0) = -7.10185851_dp 826 sep%beta(1) = -2.31809618_dp 827 sep%beta(2) = -3.35638545_dp 828 sep%sto_exponents(0) = 1.79402273_dp 829 sep%sto_exponents(1) = 1.37130919_dp 830 sep%sto_exponents(2) = 0.80591133_dp 831 sep%zn(0) = 1.22249269_dp 832 sep%zn(1) = 1.09291990_dp 833 sep%zn(2) = 0.80038285_dp 834 sep%alp = 1.44301676_dp 835 sep%gss = 8.58671016_dp 836 sep%gsp = 7.66469306_dp 837 sep%gpp = 8.32495723_dp 838 sep%gp2 = 7.35242020_dp 839 sep%hsp = 0.54401293_dp 840 CASE (14) 841 !Silicon 842 sep%defined = .TRUE. 843 sep%uss = -36.05153000_dp 844 sep%upp = -27.53569100_dp 845 sep%udd = -14.67743900_dp 846 sep%beta(0) = -8.21073420_dp 847 sep%beta(1) = -4.88462030_dp 848 sep%beta(2) = -2.60801150_dp 849 sep%sto_exponents(0) = 1.91565460_dp 850 sep%sto_exponents(1) = 1.68161130_dp 851 sep%sto_exponents(2) = 0.96677166_dp 852 sep%zn(0) = 1.52929180_dp 853 sep%zn(1) = 0.97628075_dp 854 sep%zn(2) = 0.93816441_dp 855 sep%alp = 1.66006930_dp 856 sep%gss = 10.74164700_dp 857 sep%gsp = 7.56066640_dp 858 sep%gpp = 7.43649690_dp 859 sep%gp2 = 6.56775150_dp 860 sep%hsp = 0.87753880_dp 861 CASE (15) 862 !Phosphorus 863 sep%defined = .TRUE. 864 sep%uss = -47.05552900_dp 865 sep%upp = -38.06705900_dp 866 sep%udd = -23.69159700_dp 867 sep%beta(0) = -8.90210430_dp 868 sep%beta(1) = -9.38611080_dp 869 sep%beta(2) = -2.09170080_dp 870 sep%sto_exponents(0) = 2.26646290_dp 871 sep%sto_exponents(1) = 1.94001490_dp 872 sep%sto_exponents(2) = 1.10010900_dp 873 sep%zn(0) = 1.63437610_dp 874 sep%zn(1) = 1.08291170_dp 875 sep%zn(2) = 1.00651470_dp 876 sep%alp = 1.85255120_dp 877 sep%gss = 11.4797530_dp 878 sep%gsp = 8.55756910_dp 879 sep%gpp = 8.24872280_dp 880 sep%gp2 = 7.28509170_dp 881 sep%hsp = 2.10780440_dp 882 CASE (16) 883 !Sulphur 884 sep%defined = .TRUE. 885 sep%uss = -56.88912800_dp 886 sep%upp = -47.27474500_dp 887 sep%udd = -25.09511800_dp 888 sep%beta(0) = -10.99954500_dp 889 sep%beta(1) = -12.21543700_dp 890 sep%beta(2) = -1.88066950_dp 891 sep%sto_exponents(0) = 2.22585050_dp 892 sep%sto_exponents(1) = 2.09970560_dp 893 sep%sto_exponents(2) = 1.23147250_dp 894 sep%zn(0) = 1.73639140_dp 895 sep%zn(1) = 1.12118170_dp 896 sep%zn(2) = 1.05084670_dp 897 sep%alp = 2.02305950_dp 898 sep%gss = 12.19630200_dp 899 sep%gsp = 8.85390090_dp 900 sep%gpp = 8.54023240_dp 901 sep%gp2 = 7.54254650_dp 902 sep%hsp = 2.64635230_dp 903 CASE (17) 904 !Chlorine 905 sep%defined = .TRUE. 906 sep%uss = -69.62297275_dp 907 sep%upp = -59.10072899_dp 908 sep%udd = -36.67457320_dp 909 sep%beta(0) = -6.03729165_dp 910 sep%beta(1) = -19.18338497_dp 911 sep%beta(2) = -1.87778198_dp 912 sep%sto_exponents(0) = 2.56161065_dp 913 sep%sto_exponents(1) = 2.38933800_dp 914 sep%sto_exponents(2) = 1.25139777_dp 915 sep%zn(0) = 1.88087547_dp 916 sep%zn(1) = 1.18104227_dp 917 sep%zn(2) = 1.14061555_dp 918 sep%alp = 2.18030019_dp 919 sep%gss = 13.21114854_dp 920 sep%gsp = 9.41949513_dp 921 sep%gpp = 8.99620033_dp 922 sep%gp2 = 7.94524745_dp 923 sep%hsp = 3.08149862_dp 924 CASE (30) 925 !Zinc 926 sep%defined = .TRUE. 927 sep%uss = -18.02300000_dp 928 sep%upp = -12.24216585_dp 929 sep%beta(0) = -5.01726076_dp 930 sep%beta(1) = -0.71205972_dp 931 sep%sto_exponents(0) = 1.73150352_dp 932 sep%sto_exponents(1) = 1.39358305_dp 933 sep%zn(0) = 1.56600000_dp 934 sep%zn(1) = 0.862839817_dp 935 sep%alp = 1.51763697_dp 936 sep%gss = 8.56072836_dp 937 sep%gsp = 7.49003598_dp 938 sep%gpp = 5.13964830_dp 939 sep%gp2 = 4.50540309_dp 940 sep%hsp = 0.53294610_dp 941 CASE (35) 942 !Bromine 943 sep%defined = .TRUE. 944 sep%uss = -65.40277790_dp 945 sep%upp = -54.55375352_dp 946 sep%udd = -13.72809929_dp 947 sep%beta(0) = -8.31497607_dp 948 sep%beta(1) = -10.50704145_dp 949 sep%beta(2) = -0.96259930_dp 950 sep%sto_exponents(0) = 2.59054101_dp 951 sep%sto_exponents(1) = 2.33085649_dp 952 sep%sto_exponents(2) = 1.35736115_dp 953 sep%zn(0) = 2.23581544_dp 954 sep%zn(1) = 1.43292654_dp 955 sep%zn(2) = 1.24257826_dp 956 sep%alp = 2.09105000_dp 957 sep%gss = 12.22235546_dp 958 sep%gsp = 8.26372010_dp 959 sep%gpp = 8.53546437_dp 960 sep%gp2 = 7.48216712_dp 961 sep%hsp = 2.74952230_dp 962 CASE (48) 963 ! Cadmium 964 sep%defined = .TRUE. 965 sep%uss = -16.96970000_dp 966 sep%upp = -12.40096476_dp 967 sep%beta(0) = -2.77154379_dp 968 sep%beta(1) = -1.80565019_dp 969 sep%sto_exponents(0) = 1.74880559_dp 970 sep%sto_exponents(1) = 1.56321473_dp 971 sep%zn(0) = 1.76314840_dp 972 sep%zn(1) = 1.52551900_dp 973 sep%alp = 1.42461329_dp 974 sep%gss = 7.90443438_dp 975 sep%gsp = 7.51570687_dp 976 sep%gpp = 7.47999993_dp 977 sep%gp2 = 6.51866416_dp 978 sep%hsp = 0.63674441_dp 979 CASE (53) 980 !Iodine 981 sep%defined = .TRUE. 982 sep%uss = -62.76535256_dp 983 sep%upp = -50.29211568_dp 984 sep%udd = -12.24830501_dp 985 sep%beta(0) = -10.69948666_dp 986 sep%beta(1) = -4.94117776_dp 987 sep%beta(2) = -2.35046098_dp 988 sep%sto_exponents(0) = 2.75654324_dp 989 sep%sto_exponents(1) = 2.25307954_dp 990 sep%sto_exponents(2) = 1.50233509_dp 991 sep%zn(0) = 2.67241100_dp 992 sep%zn(1) = 1.57229871_dp 993 sep%zn(2) = 1.25884802_dp 994 sep%alp = 1.90617441_dp 995 sep%gss = 11.98078196_dp 996 sep%gsp = 7.85590192_dp 997 sep%gpp = 7.70937227_dp 998 sep%gp2 = 6.71855729_dp 999 sep%hsp = 2.07147462_dp 1000 CASE (80) 1001 !Mercury 1002 sep%defined = .TRUE. 1003 sep%uss = -18.81564903_dp 1004 sep%upp = -13.39711352_dp 1005 sep%beta(0) = -2.21872239_dp 1006 sep%beta(1) = -2.90978573_dp 1007 sep%sto_exponents(0) = 2.33310757_dp 1008 sep%sto_exponents(1) = 1.70831069_dp 1009 sep%zn(0) = 2.18600011_dp 1010 sep%zn(1) = 1.70500462_dp 1011 sep%alp = 1.38224172_dp 1012 sep%gss = 8.31564948_dp 1013 sep%gsp = 8.21217300_dp 1014 sep%gpp = 7.11525878_dp 1015 sep%gp2 = 6.17124983_dp 1016 sep%hsp = 0.83594100_dp 1017 END SELECT 1018 1019 END SUBROUTINE mndod_default_parameter 1020 1021! ************************************************************************************************** 1022!> \brief Default parameter sets for semi empirical models: AM1 1023!> \param sep ... 1024!> \param z ... 1025! ************************************************************************************************** 1026 SUBROUTINE am1_default_parameter(sep, z) 1027 TYPE(semi_empirical_type), POINTER :: sep 1028 INTEGER :: z 1029 1030 CHARACTER(len=*), PARAMETER :: routineN = 'am1_default_parameter', & 1031 routineP = moduleN//':'//routineN 1032 1033 sep%typ = do_method_am1 1034 sep%name = ptable(z)%name 1035 sep%eheat = ptable(z)%heat_of_formation/kcalmol 1036 sep%z = z 1037 1038 SELECT CASE (z) 1039 CASE DEFAULT 1040 CPABORT("invalid atomic number") 1041 CASE (0) 1042 sep%defined = .TRUE. 1043 CASE (1) 1044 !Hydrogen 1045 sep%defined = .TRUE. 1046 sep%alp = 2.8823240_dp 1047 sep%beta(0) = -6.1737870_dp 1048 sep%sto_exponents(0) = 1.1880780_dp 1049 sep%uss = -11.3964270_dp 1050 sep%gss = 12.8480000_dp 1051 sep%fn1(1) = 0.1227960_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.2000000_dp 1052 sep%fn1(2) = 0.0050900_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8000000_dp 1053 sep%fn1(3) = -0.0183360_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.1000000_dp 1054 CASE (2) 1055 CASE (3) 1056 !Lithium 1057 sep%defined = .TRUE. 1058 sep%alp = 1.2501400_dp 1059 sep%beta(0) = -1.3500400_dp 1060 sep%beta(1) = -1.3500400_dp 1061 sep%sto_exponents(0) = 0.7023800_dp 1062 sep%sto_exponents(1) = 0.7023800_dp 1063 sep%uss = -5.1280000_dp 1064 sep%upp = -2.7212000_dp 1065 sep%gss = 7.3000000_dp 1066 sep%gsp = 5.4200000_dp 1067 sep%gpp = 5.0000000_dp 1068 sep%gp2 = 4.5200000_dp 1069 sep%hsp = 0.8300000_dp 1070 CASE (4) 1071 !Beryllium 1072 sep%defined = .TRUE. 1073 sep%alp = 1.6694340_dp 1074 sep%beta(0) = -4.0170960_dp 1075 sep%beta(1) = -4.0170960_dp 1076 sep%sto_exponents(0) = 1.0042100_dp 1077 sep%sto_exponents(1) = 1.0042100_dp 1078 sep%uss = -16.6023780_dp 1079 sep%upp = -10.7037710_dp 1080 sep%gss = 9.0000000_dp 1081 sep%gsp = 7.4300000_dp 1082 sep%gpp = 6.9700000_dp 1083 sep%gp2 = 6.2200000_dp 1084 sep%hsp = 1.2800000_dp 1085 CASE (5) 1086 !Boron 1087 sep%defined = .TRUE. 1088 sep%alp = 2.4469090_dp 1089 sep%beta(0) = -9.5991140_dp 1090 sep%beta(1) = -6.2737570_dp 1091 sep%sto_exponents(0) = 1.6117090_dp 1092 sep%sto_exponents(1) = 1.5553850_dp 1093 sep%uss = -34.4928700_dp 1094 sep%upp = -22.6315250_dp 1095 sep%gss = 10.5900000_dp 1096 sep%gsp = 9.5600000_dp 1097 sep%gpp = 8.8600000_dp 1098 sep%gp2 = 7.8600000_dp 1099 sep%hsp = 1.8100000_dp 1100 sep%bfn1(1, 1) = 0.1826130_dp; sep%bfn2(1, 1) = 6.0000000_dp; sep%bfn3(1, 1) = 0.7275920_dp 1101 sep%bfn1(2, 1) = 0.1185870_dp; sep%bfn2(2, 1) = 6.0000000_dp; sep%bfn3(2, 1) = 1.4666390_dp 1102 sep%bfn1(3, 1) = -0.0732800_dp; sep%bfn2(3, 1) = 5.0000000_dp; sep%bfn3(3, 1) = 1.5709750_dp 1103 sep%bfn1(1, 2) = 0.4122530_dp; sep%bfn2(1, 2) = 10.0000000_dp; sep%bfn3(1, 2) = 0.8325860_dp 1104 sep%bfn1(2, 2) = -0.1499170_dp; sep%bfn2(2, 2) = 6.0000000_dp; sep%bfn3(2, 2) = 1.1862200_dp 1105 sep%bfn1(3, 2) = 0.0000000_dp; sep%bfn2(3, 2) = 0.0000000_dp; sep%bfn3(3, 2) = 0.0000000_dp 1106 sep%bfn1(1, 3) = 0.2617510_dp; sep%bfn2(1, 3) = 8.0000000_dp; sep%bfn3(1, 3) = 1.0639950_dp 1107 sep%bfn1(2, 3) = 0.0502750_dp; sep%bfn2(2, 3) = 5.0000000_dp; sep%bfn3(2, 3) = 1.9364920_dp 1108 sep%bfn1(3, 3) = 0.0000000_dp; sep%bfn2(3, 3) = 0.0000000_dp; sep%bfn3(3, 3) = 0.0000000_dp 1109 sep%bfn1(1, 4) = 0.3592440_dp; sep%bfn2(1, 4) = 9.0000000_dp; sep%bfn3(1, 4) = 0.8193510_dp 1110 sep%bfn1(2, 4) = 0.0747290_dp; sep%bfn2(2, 4) = 9.0000000_dp; sep%bfn3(2, 4) = 1.5744140_dp 1111 sep%bfn1(3, 4) = 0.0000000_dp; sep%bfn2(3, 4) = 0.0000000_dp; sep%bfn3(3, 4) = 0.0000000_dp 1112 CASE (6) 1113 !Carbon 1114 sep%defined = .TRUE. 1115 sep%alp = 2.6482740_dp 1116 sep%beta(0) = -15.7157830_dp 1117 sep%beta(1) = -7.7192830_dp 1118 sep%sto_exponents(0) = 1.8086650_dp 1119 sep%sto_exponents(1) = 1.6851160_dp 1120 sep%uss = -52.0286580_dp 1121 sep%upp = -39.6142390_dp 1122 sep%gss = 12.2300000_dp 1123 sep%gsp = 11.4700000_dp 1124 sep%gpp = 11.0800000_dp 1125 sep%gp2 = 9.8400000_dp 1126 sep%hsp = 2.4300000_dp 1127 sep%fn1(1) = 0.0113550_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.6000000_dp 1128 sep%fn1(2) = 0.0459240_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8500000_dp 1129 sep%fn1(3) = -0.0200610_dp; sep%fn2(3) = 5.0000000_dp; sep%fn3(3) = 2.0500000_dp 1130 sep%fn1(4) = -0.0012600_dp; sep%fn2(4) = 5.0000000_dp; sep%fn3(4) = 2.6500000_dp 1131 CASE (7) 1132 !Nitrogen 1133 sep%defined = .TRUE. 1134 sep%alp = 2.9472860_dp 1135 sep%beta(0) = -20.2991100_dp 1136 sep%beta(1) = -18.2386660_dp 1137 sep%sto_exponents(0) = 2.3154100_dp 1138 sep%sto_exponents(1) = 2.1579400_dp 1139 sep%uss = -71.8600000_dp 1140 sep%upp = -57.1675810_dp 1141 sep%gss = 13.5900000_dp 1142 sep%gsp = 12.6600000_dp 1143 sep%gpp = 12.9800000_dp 1144 sep%gp2 = 11.5900000_dp 1145 sep%hsp = 3.1400000_dp 1146 sep%fn1(1) = 0.0252510_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.5000000_dp 1147 sep%fn1(2) = 0.0289530_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 2.1000000_dp 1148 sep%fn1(3) = -0.0058060_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.4000000_dp 1149 CASE (8) 1150 !Oxygen 1151 sep%defined = .TRUE. 1152 sep%alp = 4.4553710_dp 1153 sep%beta(0) = -29.2727730_dp 1154 sep%beta(1) = -29.2727730_dp 1155 sep%sto_exponents(0) = 3.1080320_dp 1156 sep%sto_exponents(1) = 2.5240390_dp 1157 sep%uss = -97.8300000_dp 1158 sep%upp = -78.2623800_dp 1159 sep%gss = 15.4200000_dp 1160 sep%gsp = 14.4800000_dp 1161 sep%gpp = 14.5200000_dp 1162 sep%gp2 = 12.9800000_dp 1163 sep%hsp = 3.9400000_dp 1164 sep%fn1(1) = 0.2809620_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 0.8479180_dp 1165 sep%fn1(2) = 0.0814300_dp; sep%fn2(2) = 7.0000000_dp; sep%fn3(2) = 1.4450710_dp 1166 CASE (9) 1167 !Fluorine 1168 sep%defined = .TRUE. 1169 sep%alp = 5.5178000_dp 1170 sep%beta(0) = -69.5902770_dp 1171 sep%beta(1) = -27.9223600_dp 1172 sep%sto_exponents(0) = 3.7700820_dp 1173 sep%sto_exponents(1) = 2.4946700_dp 1174 sep%uss = -136.1055790_dp 1175 sep%upp = -104.8898850_dp 1176 sep%gss = 16.9200000_dp 1177 sep%gsp = 17.2500000_dp 1178 sep%gpp = 16.7100000_dp 1179 sep%gp2 = 14.9100000_dp 1180 sep%hsp = 4.8300000_dp 1181 sep%fn1(1) = 0.2420790_dp; sep%fn2(1) = 4.8000000_dp; sep%fn3(1) = 0.9300000_dp 1182 sep%fn1(2) = 0.0036070_dp; sep%fn2(2) = 4.6000000_dp; sep%fn3(2) = 1.6600000_dp 1183 CASE (10:11) 1184 CASE (12) 1185 !Magnesium 1186 sep%defined = .TRUE. 1187 sep%uss = -14.96959313_dp 1188 sep%upp = -11.56229248_dp 1189 sep%beta(0) = -1.25974355_dp 1190 sep%beta(1) = -0.77836604_dp 1191 sep%sto_exponents(0) = 1.22339270_dp 1192 sep%sto_exponents(1) = 1.02030798_dp 1193 sep%alp = 1.67049799_dp 1194 sep%gss = 7.50132277_dp 1195 sep%gsp = 6.34591536_dp 1196 sep%gpp = 4.77534467_dp 1197 sep%gp2 = 4.34017279_dp 1198 sep%hsp = 0.48930466_dp 1199 sep%fn1(1) = 2.55017735_dp; sep%fn2(1) = 4.29397225_dp; sep%fn3(1) = 0.79989601_dp 1200 sep%fn1(2) = -0.00565806_dp; sep%fn2(2) = 2.96053910_dp; sep%fn3(2) = 1.47499983_dp 1201 sep%fn1(3) = -0.00610286_dp; sep%fn2(3) = 2.61416919_dp; sep%fn3(3) = 2.42604040_dp 1202 CASE (13) 1203 !Aluminium 1204 sep%defined = .TRUE. 1205 sep%alp = 1.9765860_dp 1206 sep%beta(0) = -3.8668220_dp 1207 sep%beta(1) = -2.3171460_dp 1208 sep%sto_exponents(0) = 1.5165930_dp 1209 sep%sto_exponents(1) = 1.3063470_dp 1210 sep%sto_exponents(2) = 1.0000000_dp 1211 sep%uss = -24.3535850_dp 1212 sep%upp = -18.3636450_dp 1213 sep%gss = 8.0900000_dp 1214 sep%gsp = 6.6300000_dp 1215 sep%gpp = 5.9800000_dp 1216 sep%gp2 = 5.4000000_dp 1217 sep%hsp = 0.7000000_dp 1218 sep%fn1(1) = 0.0900000_dp; sep%fn2(1) = 12.3924430_dp; sep%fn3(1) = 2.0503940_dp 1219 CASE (14) 1220 !Silicon 1221 sep%defined = .TRUE. 1222 sep%alp = 2.257816_dp 1223 sep%beta(0) = -3.784852_dp 1224 sep%beta(1) = -1.968123_dp 1225 sep%sto_exponents(0) = 1.830697_dp 1226 sep%sto_exponents(1) = 1.2849530_dp 1227 sep%sto_exponents(2) = 1.0000000_dp 1228 sep%uss = -33.9536220_dp 1229 sep%upp = -28.9347490_dp 1230 sep%gss = 9.8200000_dp 1231 sep%gsp = 8.3600000_dp 1232 sep%gpp = 7.3100000_dp 1233 sep%gp2 = 6.5400000_dp 1234 sep%hsp = 1.3200000_dp 1235 sep%fn1(1) = 0.25000000_dp; sep%fn2(1) = 9.00000000_dp; sep%fn3(1) = 0.91145300_dp 1236 sep%fn1(2) = 0.06151300_dp; sep%fn2(2) = 5.00000000_dp; sep%fn3(2) = 1.99556900_dp 1237 sep%fn1(3) = 0.00207890_dp; sep%fn2(3) = 5.00000000_dp; sep%fn3(3) = 2.99061000_dp 1238 CASE (15) 1239 !Phosphorus 1240 sep%defined = .TRUE. 1241 sep%alp = 2.4553220_dp 1242 sep%beta(0) = -6.3537640_dp 1243 sep%beta(1) = -6.5907090_dp 1244 sep%sto_exponents(0) = 1.9812800_dp 1245 sep%sto_exponents(1) = 1.8751500_dp 1246 sep%sto_exponents(2) = 1.0000000_dp 1247 sep%uss = -42.0298630_dp 1248 sep%upp = -34.0307090_dp 1249 sep%gss = 11.5600050_dp 1250 sep%gsp = 5.2374490_dp 1251 sep%gpp = 7.8775890_dp 1252 sep%gp2 = 7.3076480_dp 1253 sep%hsp = 0.7792380_dp 1254 sep%fn1(1) = -0.03182700_dp; sep%fn2(1) = 6.00000000_dp; sep%fn3(1) = 1.47432300_dp 1255 sep%fn1(2) = 0.01847000_dp; sep%fn2(2) = 7.00000000_dp; sep%fn3(2) = 1.77935400_dp 1256 sep%fn1(3) = 0.03329000_dp; sep%fn2(3) = 9.00000000_dp; sep%fn3(3) = 3.00657600_dp 1257 CASE (16) 1258 !Sulphur 1259 sep%defined = .TRUE. 1260 sep%alp = 2.4616480_dp 1261 sep%beta(0) = -3.9205660_dp 1262 sep%beta(1) = -7.9052780_dp 1263 sep%sto_exponents(0) = 2.3665150_dp 1264 sep%sto_exponents(1) = 1.6672630_dp 1265 sep%sto_exponents(2) = 1.0000000_dp 1266 sep%uss = -56.6940560_dp 1267 sep%upp = -48.7170490_dp 1268 sep%gss = 11.7863290_dp 1269 sep%gsp = 8.6631270_dp 1270 sep%gpp = 10.0393080_dp 1271 sep%gp2 = 7.7816880_dp 1272 sep%hsp = 2.5321370_dp 1273 sep%fn1(1) = -0.50919500_dp; sep%fn2(1) = 4.59369100_dp; sep%fn3(1) = 0.77066500_dp 1274 sep%fn1(2) = -0.01186300_dp; sep%fn2(2) = 5.86573100_dp; sep%fn3(2) = 1.50331300_dp 1275 sep%fn1(3) = 0.01233400_dp; sep%fn2(3) = 13.55733600_dp; sep%fn3(3) = 2.00917300_dp 1276 CASE (17) 1277 !Chlorine 1278 sep%defined = .TRUE. 1279 sep%alp = 2.9193680_dp 1280 sep%beta(0) = -24.5946700_dp 1281 sep%beta(1) = -14.6372160_dp 1282 sep%sto_exponents(0) = 3.6313760_dp 1283 sep%sto_exponents(1) = 2.0767990_dp 1284 sep%sto_exponents(2) = 1.0000000_dp 1285 sep%uss = -111.6139480_dp 1286 sep%upp = -76.6401070_dp 1287 sep%gss = 15.0300000_dp 1288 sep%gsp = 13.1600000_dp 1289 sep%gpp = 11.3000000_dp 1290 sep%gp2 = 9.9700000_dp 1291 sep%hsp = 2.4200000_dp 1292 sep%fn1(1) = 0.0942430_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.3000000_dp 1293 sep%fn1(2) = 0.0271680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.1000000_dp 1294 CASE (18:29) 1295 CASE (30) 1296 !Zinc 1297 sep%defined = .TRUE. 1298 sep%uss = -21.0400080_dp 1299 sep%upp = -17.6555740_dp 1300 sep%beta(0) = -1.9974290_dp 1301 sep%beta(1) = -4.7581190_dp 1302 sep%sto_exponents(0) = 1.9542990_dp 1303 sep%sto_exponents(1) = 1.3723650_dp 1304 sep%sto_exponents(2) = 1.0000000_dp 1305 sep%alp = 1.4845630_dp 1306 sep%gss = 11.8000000_dp 1307 sep%gsp = 11.1820180_dp 1308 sep%gpp = 13.3000000_dp 1309 sep%gp2 = 12.9305200_dp 1310 sep%hsp = 0.4846060_dp 1311 CASE (31) 1312 CASE (32) 1313 !Germanium 1314 sep%defined = .TRUE. 1315 sep%uss = -34.1838890_dp 1316 sep%upp = -28.6408110_dp 1317 sep%beta(0) = -4.3566070_dp 1318 sep%beta(1) = -0.9910910_dp 1319 sep%sto_exponents(0) = 1.2196310_dp 1320 sep%sto_exponents(1) = 1.9827940_dp 1321 sep%sto_exponents(2) = 1.0000000_dp 1322 sep%alp = 2.1364050_dp 1323 sep%gss = 10.1686050_dp 1324 sep%gsp = 8.1444730_dp 1325 sep%gpp = 6.6719020_dp 1326 sep%gp2 = 6.2697060_dp 1327 sep%hsp = 0.9370930_dp 1328 CASE (33:34) 1329 !see calpar.F90 for additional constraint params 1330 ! DATA FOR ELEMENT 33 ARSENIC 1331 ! data ussam1(33)/ - 41.6817510e0_dp/ 1332 ! data uppam1(33)/ - 33.4506152e0_dp/ 1333 ! data betasa(33)/ - 5.6481504e0_dp/ 1334 ! data betapa(33)/ - 4.9979109e0_dp/ 1335 ! data zsam1(33)/ 2.2576897e0_dp/ 1336 ! data zpam1(33)/ 1.7249710e0_dp/ 1337 ! data alpam1(33)/ 2.2405380e0_dp/ 1338 ! data gssam1(33)/ 11.0962258e0_dp/ 1339 ! data gspam1(33)/ 4.9259328e0_dp/ 1340 ! data gppam1(33)/ 7.8781648e0_dp/ 1341 ! data gp2am1(33)/ 7.5961088e0_dp/ 1342 ! data hspam1(33)/ 0.6246173e0_dp/ 1343 ! data guesa1(33,1)/ - 0.0073614e0_dp/ 1344 ! data guesa2(33,1)/ 4.9433993e0_dp/ 1345 ! data guesa3(33,1)/ 1.4544264e0_dp/ 1346 ! data guesa1(33,2)/ 0.0437629e0_dp/ 1347 ! data guesa2(33,2)/ 3.1944613e0_dp/ 1348 ! data guesa3(33,2)/ 2.0144939e0_dp/ 1349 ! DATA FOR ELEMENT 34 SELENIUM 1350 ! data ussam1(34)/ - 41.9984056e0_dp/ 1351 ! data uppam1(34)/ - 32.8575485e0_dp/ 1352 ! data betasa(34)/ - 3.1470826e0_dp/ 1353 ! data betapa(34)/ - 6.1468406e0_dp/ 1354 ! data zsam1(34)/ 2.6841570e0_dp/ 1355 ! data zpam1(34)/ 2.0506164e0_dp/ 1356 ! data alpam1(34)/ 2.6375694e0_dp/ 1357 ! data gssam1(34)/ 6.7908891e0_dp/ 1358 ! data gspam1(34)/ 6.4812786e0_dp/ 1359 ! data gppam1(34)/ 6.4769273e0_dp/ 1360 ! data gp2am1(34)/ 5.2796993e0_dp/ 1361 ! data hspam1(34)/ 4.4548356e0_dp/ 1362 ! data guesa1(34,1)/ 0.1116681e0_dp/ 1363 ! data guesa2(34,1)/ 6.5086644e0_dp/ 1364 ! data guesa3(34,1)/ 1.4981077e0_dp/ 1365 ! data guesa1(34,2)/ 0.0396143e0_dp/ 1366 ! data guesa2(34,2)/ 6.5241228e0_dp/ 1367 ! data guesa3(34,2)/ 2.0751916e0_dp/ 1368 ! 1369 CASE (35) 1370 !Bromine 1371 sep%defined = .TRUE. 1372 sep%alp = 2.5765460_dp 1373 sep%beta(0) = -19.3998800_dp 1374 sep%beta(1) = -8.9571950_dp 1375 sep%sto_exponents(0) = 3.0641330_dp 1376 sep%sto_exponents(1) = 2.0383330_dp 1377 sep%sto_exponents(2) = 1.0000000_dp 1378 sep%uss = -104.6560630_dp 1379 sep%upp = -74.9300520_dp 1380 sep%gss = 15.0364395_dp 1381 sep%gsp = 13.0346824_dp 1382 sep%gpp = 11.2763254_dp 1383 sep%gp2 = 9.8544255_dp 1384 sep%hsp = 2.4558683_dp 1385 sep%fn1(1) = 0.0666850_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.5000000_dp 1386 sep%fn1(2) = 0.0255680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.3000000_dp 1387 CASE (36:49) 1388 CASE (50) 1389 !Tin 1390 sep%defined = .TRUE. 1391 sep%alp = 1.8369360_dp 1392 sep%beta(0) = -3.2350000_dp 1393 sep%beta(1) = -2.5778900_dp 1394 sep%sto_exponents(0) = 2.5993760_dp 1395 sep%sto_exponents(1) = 1.6959620_dp 1396 sep%sto_exponents(2) = 1.0000000_dp 1397 sep%uss = -35.4967410_dp 1398 sep%upp = -28.0976360_dp 1399 sep%gss = 9.8000000_dp 1400 sep%gsp = 8.3000000_dp 1401 sep%gpp = 7.3000000_dp 1402 sep%gp2 = 6.5000000_dp 1403 sep%hsp = 1.3000000_dp 1404 CASE (51:52) 1405 ! DATA FOR ELEMENT 51 ANTIMONY 1406 ! data ussam1(51)/ - 44.4381620e0_dp/ 1407 ! data uppam1(51)/ - 32.3895140e0_dp/ 1408 ! data betasa(51)/ - 7.3823300e0_dp/ 1409 ! data betapa(51)/ - 3.6331190e0_dp/ 1410 ! data zsam1(51)/ 2.2548230e0_dp/ 1411 ! data zpam1(51)/ 2.2185920e0_dp/ 1412 ! data alpam1(51)/ 2.2763310e0_dp/ 1413 ! data gssam1(51)/ 11.4302510e0_dp/ 1414 ! data gspam1(51)/ 5.7879220e0_dp/ 1415 ! data gppam1(51)/ 6.4240940e0_dp/ 1416 ! data gp2am1(51)/ 6.8491810e0_dp/ 1417 ! data hspam1(51)/ 0.5883400e0_dp/ 1418 ! data guesa1(51,1)/ - 0.5964470e0_dp/ 1419 ! data guesa2(51,1)/ 6.0279500e0_dp/ 1420 ! data guesa3(51,1)/ 1.7103670e0_dp/ 1421 ! data guesa1(51,2)/ 0.8955130e0_dp/ 1422 ! data guesa2(51,2)/ 3.0281090e0_dp/ 1423 ! data guesa3(51,2)/ 1.5383180e0_dp/ 1424 ! DATA FOR ELEMENT 52 TELLURIUM 1425 ! data ussam1(52)/ - 39.2454230e0_dp/ 1426 ! data uppam1(52)/ - 30.8515845e0_dp/ 1427 ! data betasa(52)/ - 8.3897294e0_dp/ 1428 ! data betapa(52)/ - 5.1065429e0_dp/ 1429 ! data zsam1(52)/ 2.1321165e0_dp/ 1430 ! data zpam1(52)/ 1.9712680e0_dp/ 1431 ! data alpam1(52)/ 6.0171167e0_dp/ 1432 ! data gssam1(52)/ 4.9925231e0_dp/ 1433 ! data gspam1(52)/ 4.9721484e0_dp/ 1434 ! data gppam1(52)/ 7.2097852e0_dp/ 1435 ! data gp2am1(52)/ 5.6211521e0_dp/ 1436 ! data hspam1(52)/ 4.0071821e0_dp/ 1437 ! data guesa1(52,1)/ 0.4873378e0_dp/ 1438 ! data guesa2(52,1)/ 6.0519413e0_dp/ 1439 ! data guesa3(52,1)/ 1.3079857e0_dp/ 1440 ! data guesa1(52,2)/ 0.1520464e0_dp/ 1441 ! data guesa2(52,2)/ 3.8304067e0_dp/ 1442 ! data guesa3(52,2)/ 2.0899707e0_dp/ 1443 CASE (53) 1444 !Iodine 1445 sep%defined = .TRUE. 1446 sep%uss = -103.5896630_dp 1447 sep%upp = -74.4299970_dp 1448 sep%beta(0) = -8.4433270_dp 1449 sep%beta(1) = -6.3234050_dp 1450 sep%sto_exponents(0) = 2.1028580_dp 1451 sep%sto_exponents(1) = 2.1611530_dp 1452 sep%sto_exponents(2) = 1.0000000_dp 1453 sep%alp = 2.2994240_dp 1454 sep%gss = 15.0404486_dp 1455 sep%gsp = 13.0565580_dp 1456 sep%gpp = 11.1477837_dp 1457 sep%gp2 = 9.9140907_dp 1458 sep%hsp = 2.4563820_dp 1459 sep%fn1(1) = 0.0043610_dp; sep%fn2(1) = 2.3000000_dp; sep%fn3(1) = 1.8000000_dp 1460 sep%fn1(2) = 0.0157060_dp; sep%fn2(2) = 3.0000000_dp; sep%fn3(2) = 2.2400000_dp 1461 CASE (80) 1462 !Mercury 1463 sep%defined = .TRUE. 1464 sep%uss = -19.9415780_dp 1465 sep%upp = -11.1108700_dp 1466 sep%beta(0) = -0.9086570_dp 1467 sep%beta(1) = -4.9093840_dp 1468 sep%sto_exponents(0) = 2.0364130_dp 1469 sep%sto_exponents(1) = 1.9557660_dp 1470 sep%sto_exponents(2) = 1.0000000_dp 1471 sep%alp = 1.4847340_dp 1472 sep%gss = 10.8000000_dp 1473 sep%gsp = 9.3000000_dp 1474 sep%gpp = 14.3000000_dp 1475 sep%gp2 = 13.5000000_dp 1476 sep%hsp = 1.3000000_dp 1477 CASE (81) 1478 CASE (82) 1479 !Lead 1480 sep%defined = .TRUE. 1481 sep%uss = -47.3196920_dp 1482 sep%upp = -28.8475600_dp 1483 sep%beta(0) = -8.0423870_dp 1484 sep%beta(1) = -3.0000000_dp 1485 sep%sto_exponents(0) = 2.4982860_dp 1486 sep%sto_exponents(1) = 1.7283330_dp 1487 sep%sto_exponents(2) = 1.0000000_dp 1488 sep%alp = 1.7283330_dp 1489 sep%gss = 9.8000000_dp 1490 sep%gsp = 8.3000000_dp 1491 sep%gpp = 7.3000000_dp 1492 sep%gp2 = 6.5000000_dp 1493 sep%hsp = 1.3000000_dp 1494 CASE (83:nelem) 1495 END SELECT 1496 ! Finalize parameters for the element 1497 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 1498 CALL calpar(z, sep) 1499 CALL convert_param_to_cp2k(sep) 1500 1501 END SUBROUTINE am1_default_parameter 1502 1503! ************************************************************************************************** 1504!> \brief Default parameter sets for semi empirical models: RM1 1505!> \param sep ... 1506!> \param z ... 1507! ************************************************************************************************** 1508 SUBROUTINE rm1_default_parameter(sep, z) 1509 TYPE(semi_empirical_type), POINTER :: sep 1510 INTEGER :: z 1511 1512 CHARACTER(len=*), PARAMETER :: routineN = 'rm1_default_parameter', & 1513 routineP = moduleN//':'//routineN 1514 1515 sep%typ = do_method_rm1 1516 sep%name = ptable(z)%name 1517 sep%eheat = ptable(z)%heat_of_formation/kcalmol 1518 sep%z = z 1519 1520 SELECT CASE (z) 1521 CASE DEFAULT 1522 CPABORT("invalid atomic number") 1523 CASE (0) 1524 sep%defined = .TRUE. 1525 CASE (1) 1526 !Hydrogen 1527 sep%defined = .TRUE. 1528 sep%alp = 3.06835947_dp 1529 sep%beta(0) = -5.76544469_dp 1530 sep%sto_exponents(0) = 1.08267366_dp 1531 sep%uss = -11.96067697_dp 1532 sep%gss = 13.98321296_dp 1533 sep%fn1(1) = 0.10288875_dp; sep%fn2(1) = 5.90172268_dp; sep%fn3(1) = 1.17501185_dp 1534 sep%fn1(2) = 0.06457449_dp; sep%fn2(2) = 6.41785671_dp; sep%fn3(2) = 1.93844484_dp 1535 sep%fn1(3) = -0.03567387_dp; sep%fn2(3) = 2.80473127_dp; sep%fn3(3) = 1.63655241_dp 1536 CASE (2:5) 1537 CASE (6) 1538 !Carbon 1539 sep%defined = .TRUE. 1540 sep%alp = 2.79282078_dp 1541 sep%beta(0) = -15.45932428_dp 1542 sep%beta(1) = -8.23608638_dp 1543 sep%sto_exponents(0) = 1.85018803_dp 1544 sep%sto_exponents(1) = 1.76830093_dp 1545 sep%uss = -51.72556032_dp 1546 sep%upp = -39.40728943_dp 1547 sep%gss = 13.05312440_dp 1548 sep%gsp = 11.33479389_dp 1549 sep%gpp = 10.95113739_dp 1550 sep%gp2 = 9.72395099_dp 1551 sep%hsp = 1.55215133_dp 1552 sep%fn1(1) = 0.07462271_dp; sep%fn2(1) = 5.73921605_dp; sep%fn3(1) = 1.04396983_dp 1553 sep%fn1(2) = 0.01177053_dp; sep%fn2(2) = 6.92401726_dp; sep%fn3(2) = 1.66159571_dp 1554 sep%fn1(3) = 0.03720662_dp; sep%fn2(3) = 6.26158944_dp; sep%fn3(3) = 1.63158721_dp 1555 sep%fn1(4) = -0.00270657_dp; sep%fn2(4) = 9.00003735_dp; sep%fn3(4) = 2.79557901_dp 1556 CASE (7) 1557 !Nitrogen 1558 sep%defined = .TRUE. 1559 sep%alp = 2.96422542_dp 1560 sep%beta(0) = -20.87124548_dp 1561 sep%beta(1) = -16.67171853_dp 1562 sep%sto_exponents(0) = 2.37447159_dp 1563 sep%sto_exponents(1) = 1.97812569_dp 1564 sep%uss = -70.85123715_dp 1565 sep%upp = -57.97730920_dp 1566 sep%gss = 13.08736234_dp 1567 sep%gsp = 13.21226834_dp 1568 sep%gpp = 13.69924324_dp 1569 sep%gp2 = 11.94103953_dp 1570 sep%hsp = 5.00000846_dp 1571 sep%fn1(1) = 0.06073380_dp; sep%fn2(1) = 4.58892946_dp; sep%fn3(1) = 1.37873881_dp 1572 sep%fn1(2) = 0.02438558_dp; sep%fn2(2) = 4.62730519_dp; sep%fn3(2) = 2.08370698_dp 1573 sep%fn1(3) = -0.02283430_dp; sep%fn2(3) = 2.05274659_dp; sep%fn3(3) = 1.86763816_dp 1574 CASE (8) 1575 !Oxygen 1576 sep%defined = .TRUE. 1577 sep%alp = 4.17196717_dp 1578 sep%beta(0) = -29.85101212_dp 1579 sep%beta(1) = -29.15101314_dp 1580 sep%sto_exponents(0) = 3.17936914_dp 1581 sep%sto_exponents(1) = 2.55361907_dp 1582 sep%uss = -96.94948069_dp 1583 sep%upp = -77.89092978_dp 1584 sep%gss = 14.00242788_dp 1585 sep%gsp = 14.95625043_dp 1586 sep%gpp = 14.14515138_dp 1587 sep%gp2 = 12.70325497_dp 1588 sep%hsp = 3.93217161_dp 1589 sep%fn1(1) = 0.23093552_dp; sep%fn2(1) = 5.21828736_dp; sep%fn3(1) = 0.90363555_dp 1590 sep%fn1(2) = 0.05859873_dp; sep%fn2(2) = 7.42932932_dp; sep%fn3(2) = 1.51754610_dp 1591 CASE (9) 1592 !Fluorine 1593 sep%defined = .TRUE. 1594 sep%alp = 6.00000062_dp 1595 sep%beta(0) = -70.00000512_dp 1596 sep%beta(1) = -32.67982711_dp 1597 sep%sto_exponents(0) = 4.40337913_dp 1598 sep%sto_exponents(1) = 2.64841556_dp 1599 sep%uss = -134.18369591_dp 1600 sep%upp = -107.84660920_dp 1601 sep%gss = 16.72091319_dp 1602 sep%gsp = 16.76142629_dp 1603 sep%gpp = 15.22581028_dp 1604 sep%gp2 = 14.86578679_dp 1605 sep%hsp = 1.99766171_dp 1606 sep%fn1(1) = 0.40302025_dp; sep%fn2(1) = 7.20441959_dp; sep%fn3(1) = 0.81653013_dp 1607 sep%fn1(2) = 0.07085831_dp; sep%fn2(2) = 9.00001562_dp; sep%fn3(2) = 1.43802381_dp 1608 CASE (10:14) 1609 CASE (15) 1610 !Phosphorus 1611 sep%defined = .TRUE. 1612 sep%alp = 1.90993294_dp 1613 sep%beta(0) = -6.13514969_dp 1614 sep%beta(1) = -5.94442127_dp 1615 sep%sto_exponents(0) = 2.12240118_dp 1616 sep%sto_exponents(1) = 1.74327954_dp 1617 sep%sto_exponents(2) = 1.00000000_dp 1618 sep%uss = -41.81533184_dp 1619 sep%upp = -34.38342529_dp 1620 sep%gss = 11.08059265_dp 1621 sep%gsp = 5.68339201_dp 1622 sep%gpp = 7.60417563_dp 1623 sep%gp2 = 7.40265182_dp 1624 sep%hsp = 1.16181792_dp 1625 sep%fn1(1) = -0.41063467_dp; sep%fn2(1) = 6.08752832_dp; sep%fn3(1) = 1.31650261_dp 1626 sep%fn1(2) = -0.16299288_dp; sep%fn2(2) = 7.09472602_dp; sep%fn3(2) = 1.90721319_dp 1627 sep%fn1(3) = -0.04887125_dp; sep%fn2(3) = 8.99979308_dp; sep%fn3(3) = 2.65857780_dp 1628 CASE (16) 1629 !Sulphur 1630 sep%defined = .TRUE. 1631 sep%alp = 2.44015636_dp 1632 sep%beta(0) = -1.95910719_dp 1633 sep%beta(1) = -8.77430652_dp 1634 sep%sto_exponents(0) = 2.13344308_dp 1635 sep%sto_exponents(1) = 1.87460650_dp 1636 sep%sto_exponents(2) = 1.00000000_dp 1637 sep%uss = -55.16775121_dp 1638 sep%upp = -46.52930422_dp 1639 sep%gss = 12.48828408_dp 1640 sep%gsp = 8.56910574_dp 1641 sep%gpp = 8.52301167_dp 1642 sep%gp2 = 7.66863296_dp 1643 sep%hsp = 3.88978932_dp 1644 sep%fn1(1) = -0.74601055_dp; sep%fn2(1) = 4.81038002_dp; sep%fn3(1) = 0.59380129_dp 1645 sep%fn1(2) = -0.06519286_dp; sep%fn2(2) = 7.20760864_dp; sep%fn3(2) = 1.29492008_dp 1646 sep%fn1(3) = -0.00655977_dp; sep%fn2(3) = 9.00000180_dp; sep%fn3(3) = 1.80060151_dp 1647 CASE (17) 1648 !Chlorine 1649 sep%defined = .TRUE. 1650 sep%alp = 3.69358828_dp 1651 sep%beta(0) = -19.92430432_dp 1652 sep%beta(1) = -11.52935197_dp 1653 sep%sto_exponents(0) = 3.86491071_dp 1654 sep%sto_exponents(1) = 1.89593144_dp 1655 sep%sto_exponents(2) = 1.00000000_dp 1656 sep%uss = -118.47306918_dp 1657 sep%upp = -76.35330340_dp 1658 sep%gss = 15.36023105_dp 1659 sep%gsp = 13.30671171_dp 1660 sep%gpp = 12.56502640_dp 1661 sep%gp2 = 9.66397083_dp 1662 sep%hsp = 1.76489897_dp 1663 sep%fn1(1) = 0.12947108_dp; sep%fn2(1) = 2.97724424_dp; sep%fn3(1) = 1.46749784_dp 1664 sep%fn1(2) = 0.00288899_dp; sep%fn2(2) = 7.09827589_dp; sep%fn3(2) = 2.50002723_dp 1665 CASE (18:34) 1666 CASE (35) 1667 !Bromine 1668 sep%defined = .TRUE. 1669 sep%alp = 2.86710532_dp 1670 sep%beta(0) = -1.34139841_dp 1671 sep%beta(1) = -8.20225991_dp 1672 sep%sto_exponents(0) = 5.73157215_dp 1673 sep%sto_exponents(1) = 2.03147582_dp 1674 sep%sto_exponents(2) = 1.00000000_dp 1675 sep%uss = -113.48398183_dp 1676 sep%upp = -76.18720023_dp 1677 sep%gss = 17.11563074_dp 1678 sep%gsp = 15.62419251_dp 1679 sep%gpp = 10.73546293_dp 1680 sep%gp2 = 8.86056199_dp 1681 sep%hsp = 2.23512762_dp 1682 sep%fn1(1) = 0.98689937_dp; sep%fn2(1) = 4.28484191_dp; sep%fn3(1) = 2.00019696_dp 1683 sep%fn1(2) = -0.92731247_dp; sep%fn2(2) = 4.54005910_dp; sep%fn3(2) = 2.01617695_dp 1684 CASE (36:49) 1685 CASE (50) 1686 CASE (51:52) 1687 CASE (53) 1688 !Iodine 1689 sep%defined = .TRUE. 1690 sep%alp = 2.14157092_dp 1691 sep%beta(0) = -4.19316149_dp 1692 sep%beta(1) = -4.40038412_dp 1693 sep%sto_exponents(0) = 2.53003753_dp 1694 sep%sto_exponents(1) = 2.31738678_dp 1695 sep%sto_exponents(2) = 1.0000000_dp 1696 sep%uss = -74.89997837_dp 1697 sep%upp = -51.41023805_dp 1698 sep%gss = 19.99974131_dp 1699 sep%gsp = 7.68957672_dp 1700 sep%gpp = 7.30488343_dp 1701 sep%gp2 = 6.85424614_dp 1702 sep%hsp = 1.41602940_dp 1703 sep%fn1(1) = -0.08147724_dp; sep%fn2(1) = 1.56065072_dp; sep%fn3(1) = 2.00002063_dp 1704 sep%fn1(2) = 0.05914991_dp; sep%fn2(2) = 5.76111270_dp; sep%fn3(2) = 2.20488800_dp 1705 CASE (80:nelem) 1706 END SELECT 1707 ! Finalize parameters for the element 1708 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 1709 CALL calpar(z, sep) 1710 CALL convert_param_to_cp2k(sep) 1711 1712 END SUBROUTINE rm1_default_parameter 1713 1714! ************************************************************************************************** 1715!> \brief Default parameter sets for semi empirical models: PM3 1716!> \param sep ... 1717!> \param z ... 1718! ************************************************************************************************** 1719 SUBROUTINE pm3_default_parameter(sep, z) 1720 TYPE(semi_empirical_type), POINTER :: sep 1721 INTEGER :: z 1722 1723 CHARACTER(len=*), PARAMETER :: routineN = 'pm3_default_parameter', & 1724 routineP = moduleN//':'//routineN 1725 1726 sep%typ = do_method_pm3 1727 sep%name = ptable(z)%name 1728 sep%eheat = ptable(z)%heat_of_formation/kcalmol 1729 sep%z = z 1730 1731 SELECT CASE (z) 1732 CASE DEFAULT 1733 CPABORT("invalid atomic number") 1734 CASE (0) 1735 sep%defined = .TRUE. 1736 CASE (1) 1737 !Hydrogen 1738 sep%defined = .TRUE. 1739 sep%uss = -13.0733210_dp 1740 sep%beta(0) = -5.6265120_dp 1741 sep%sto_exponents(0) = 0.9678070_dp 1742 sep%alp = 3.3563860_dp 1743 sep%gss = 14.7942080_dp 1744 sep%fn1(1) = 1.1287500_dp; sep%fn2(1) = 5.0962820_dp; sep%fn3(1) = 1.5374650_dp 1745 sep%fn1(2) = -1.0603290_dp; sep%fn2(2) = 6.0037880_dp; sep%fn3(2) = 1.5701890_dp 1746 sep%ass = 1.0e-10_dp 1747 sep%asp = 3.13469_dp 1748 sep%app = 0.604262_dp 1749 CASE (2) 1750 CASE (3) 1751 !Lithium 1752 sep%defined = .TRUE. 1753 sep%uss = -5.3000000_dp 1754 sep%upp = -3.4000000_dp 1755 sep%beta(0) = -0.5500000_dp 1756 sep%beta(1) = -1.5000000_dp 1757 sep%sto_exponents(0) = 0.6500000_dp 1758 sep%sto_exponents(1) = 0.7500000_dp 1759 sep%alp = 1.2550000_dp 1760 sep%gss = 4.5000000_dp 1761 sep%gsp = 3.0000000_dp 1762 sep%gpp = 5.2500000_dp 1763 sep%gp2 = 4.5000000_dp 1764 sep%hsp = 0.1500000_dp 1765 sep%fn1(1) = -0.4500000_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.0000000_dp 1766 sep%fn1(2) = 0.8000000_dp; sep%fn2(2) = 6.5000000_dp; sep%fn3(2) = 1.0000000_dp 1767 CASE (4) 1768 !Beryllium 1769 sep%defined = .TRUE. 1770 sep%uss = -17.2647520_dp 1771 sep%upp = -11.3042430_dp 1772 sep%beta(0) = -3.9620530_dp 1773 sep%beta(1) = -2.7806840_dp 1774 sep%sto_exponents(0) = 0.8774390_dp 1775 sep%sto_exponents(1) = 1.5087550_dp 1776 sep%alp = 1.5935360_dp 1777 sep%gss = 9.0128510_dp 1778 sep%gsp = 6.5761990_dp 1779 sep%gpp = 6.0571820_dp 1780 sep%gp2 = 9.0052190_dp 1781 sep%hsp = 0.5446790_dp 1782 sep%fn1(1) = 1.6315720_dp; sep%fn2(1) = 2.6729620_dp; sep%fn3(1) = 1.7916860_dp 1783 sep%fn1(2) = -2.1109590_dp; sep%fn2(2) = 1.9685940_dp; sep%fn3(2) = 1.7558710_dp 1784 CASE (5) 1785 !Boron 1786 sep%defined = .TRUE. 1787 sep%uss = -28.3539160_dp 1788 sep%upp = -23.9738780_dp 1789 sep%beta(0) = -5.5215820_dp 1790 sep%beta(1) = -5.9611770_dp 1791 sep%sto_exponents(0) = 0.9885410_dp 1792 sep%sto_exponents(1) = 1.9094410_dp 1793 sep%alp = 2.4981070_dp 1794 sep%gss = 8.8104530_dp 1795 sep%gsp = 10.2992280_dp 1796 sep%gpp = 4.9891680_dp 1797 sep%gp2 = 7.2899770_dp 1798 sep%hsp = 0.8370320_dp 1799 sep%fn1(1) = 3.0046640_dp; sep%fn2(1) = 6.0288690_dp; sep%fn3(1) = 0.3472230_dp 1800 sep%fn1(2) = 0.0201950_dp; sep%fn2(2) = 6.0106580_dp; sep%fn3(2) = 1.2140670_dp 1801 CASE (6) 1802 !Carbon 1803 sep%defined = .TRUE. 1804 sep%uss = -47.2703200_dp 1805 sep%upp = -36.2669180_dp 1806 sep%beta(0) = -11.9100150_dp 1807 sep%beta(1) = -9.8027550_dp 1808 sep%sto_exponents(0) = 1.5650850_dp 1809 sep%sto_exponents(1) = 1.8423450_dp 1810 sep%alp = 2.7078070_dp 1811 sep%gss = 11.2007080_dp 1812 sep%gsp = 10.2650270_dp 1813 sep%gpp = 10.7962920_dp 1814 sep%gp2 = 9.0425660_dp 1815 sep%hsp = 2.2909800_dp 1816 sep%fn1(1) = 0.0501070_dp; sep%fn2(1) = 6.0031650_dp; sep%fn3(1) = 1.6422140_dp 1817 sep%fn1(2) = 0.0507330_dp; sep%fn2(2) = 6.0029790_dp; sep%fn3(2) = 0.8924880_dp 1818 CASE (7) 1819 !Nitrogen 1820 sep%defined = .TRUE. 1821 sep%uss = -49.3356720_dp 1822 sep%upp = -47.5097360_dp 1823 sep%beta(0) = -14.0625210_dp 1824 sep%beta(1) = -20.0438480_dp 1825 sep%sto_exponents(0) = 2.0280940_dp 1826 sep%sto_exponents(1) = 2.3137280_dp 1827 sep%alp = 2.8305450_dp 1828 sep%gss = 11.9047870_dp 1829 sep%gsp = 7.3485650_dp 1830 sep%gpp = 11.7546720_dp 1831 sep%gp2 = 10.8072770_dp 1832 sep%hsp = 1.1367130_dp 1833 sep%fn1(1) = 1.5016740_dp; sep%fn2(1) = 5.9011480_dp; sep%fn3(1) = 1.7107400_dp 1834 sep%fn1(2) = -1.5057720_dp; sep%fn2(2) = 6.0046580_dp; sep%fn3(2) = 1.7161490_dp 1835 CASE (8) 1836 !Oxygen 1837 sep%defined = .TRUE. 1838 sep%uss = -86.9930020_dp 1839 sep%upp = -71.8795800_dp 1840 sep%beta(0) = -45.2026510_dp 1841 sep%beta(1) = -24.7525150_dp 1842 sep%sto_exponents(0) = 3.7965440_dp 1843 sep%sto_exponents(1) = 2.3894020_dp 1844 sep%alp = 3.2171020_dp 1845 sep%gss = 15.7557600_dp 1846 sep%gsp = 10.6211600_dp 1847 sep%gpp = 13.6540160_dp 1848 sep%gp2 = 12.4060950_dp 1849 sep%hsp = 0.5938830_dp 1850 sep%fn1(1) = -1.1311280_dp; sep%fn2(1) = 6.0024770_dp; sep%fn3(1) = 1.6073110_dp 1851 sep%fn1(2) = 1.1378910_dp; sep%fn2(2) = 5.9505120_dp; sep%fn3(2) = 1.5983950_dp 1852 sep%ass = 1.0e-10_dp 1853 sep%asp = 6.906169_dp 1854 sep%app = 0.911779_dp 1855 CASE (9) 1856 !Fluorine 1857 sep%defined = .TRUE. 1858 sep%uss = -110.4353030_dp 1859 sep%upp = -105.6850470_dp 1860 sep%beta(0) = -48.4059390_dp 1861 sep%beta(1) = -27.7446600_dp 1862 sep%sto_exponents(0) = 4.7085550_dp 1863 sep%sto_exponents(1) = 2.4911780_dp 1864 sep%alp = 3.3589210_dp 1865 sep%gss = 10.4966670_dp 1866 sep%gsp = 16.0736890_dp 1867 sep%gpp = 14.8172560_dp 1868 sep%gp2 = 14.4183930_dp 1869 sep%hsp = 0.7277630_dp 1870 sep%fn1(1) = -0.0121660_dp; sep%fn2(1) = 6.0235740_dp; sep%fn3(1) = 1.8568590_dp 1871 sep%fn1(2) = -0.0028520_dp; sep%fn2(2) = 6.0037170_dp; sep%fn3(2) = 2.6361580_dp 1872 CASE (10) 1873 CASE (11) 1874 !Sodium 1875 sep%defined = .TRUE. 1876 sep%uss = -4.7683450_dp 1877 sep%upp = -4.7703090_dp 1878 sep%beta(0) = -0.5354170_dp 1879 sep%beta(1) = 0.0548760_dp 1880 sep%sto_exponents(0) = 0.6767940_dp 1881 sep%sto_exponents(1) = 0.9876530_dp 1882 sep%alp = 1.6810000_dp 1883 sep%gss = 5.1531420_dp 1884 sep%gsp = 3.1778570_dp 1885 sep%gpp = 3.7335330_dp 1886 sep%gp2 = 11.5386740_dp 1887 sep%hsp = 0.5455510_dp 1888 sep%fn1(1) = 0.4175960_dp; sep%fn2(1) = 8.5969780_dp; sep%fn3(1) = 1.6731780_dp 1889 sep%fn1(2) = 0.4432600_dp; sep%fn2(2) = 3.3594960_dp; sep%fn3(2) = 2.2315110_dp 1890 CASE (12) 1891 !Magnesium 1892 sep%defined = .TRUE. 1893 sep%uss = -14.6236880_dp 1894 sep%upp = -14.1734600_dp 1895 sep%beta(0) = -2.0716910_dp 1896 sep%beta(1) = -0.5695810_dp 1897 sep%sto_exponents(0) = 0.6985520_dp 1898 sep%sto_exponents(1) = 1.4834530_dp 1899 sep%alp = 1.3291470_dp 1900 sep%gss = 6.6943000_dp 1901 sep%gsp = 6.7939950_dp 1902 sep%gpp = 6.9104460_dp 1903 sep%gp2 = 7.0908230_dp 1904 sep%hsp = 0.5433000_dp 1905 sep%fn1(1) = 2.1170500_dp; sep%fn2(1) = 6.0094770_dp; sep%fn3(1) = 2.0844060_dp 1906 sep%fn1(2) = -2.5477670_dp; sep%fn2(2) = 4.3953700_dp; sep%fn3(2) = 2.0636740_dp 1907 CASE (13) 1908 !Aluminium 1909 sep%defined = .TRUE. 1910 sep%uss = -24.8454040_dp 1911 sep%upp = -22.2641590_dp 1912 sep%beta(0) = -0.5943010_dp 1913 sep%beta(1) = -0.9565500_dp 1914 sep%sto_exponents(0) = 1.7028880_dp 1915 sep%sto_exponents(1) = 1.0736290_dp 1916 sep%sto_exponents(2) = 1.0000000_dp 1917 sep%alp = 1.5217030_dp 1918 sep%gss = 5.7767370_dp 1919 sep%gsp = 11.6598560_dp 1920 sep%gpp = 6.3477900_dp 1921 sep%gp2 = 6.1210770_dp 1922 sep%hsp = 4.0062450_dp 1923 sep%fn1(1) = -0.4730900_dp; sep%fn2(1) = 1.9158250_dp; sep%fn3(1) = 1.4517280_dp 1924 sep%fn1(2) = -0.1540510_dp; sep%fn2(2) = 6.0050860_dp; sep%fn3(2) = 2.5199970_dp 1925 CASE (14) 1926 !Silicon 1927 sep%defined = .TRUE. 1928 sep%uss = -26.7634830_dp 1929 sep%upp = -22.8136350_dp 1930 sep%beta(0) = -2.8621450_dp 1931 sep%beta(1) = -3.9331480_dp 1932 sep%sto_exponents(0) = 1.6350750_dp 1933 sep%sto_exponents(1) = 1.3130880_dp 1934 sep%sto_exponents(2) = 1.0000000_dp 1935 sep%alp = 2.1358090_dp 1936 sep%gss = 5.0471960_dp 1937 sep%gsp = 5.9490570_dp 1938 sep%gpp = 6.7593670_dp 1939 sep%gp2 = 5.1612970_dp 1940 sep%hsp = 0.9198320_dp 1941 sep%fn1(1) = -0.3906000_dp; sep%fn2(1) = 6.0000540_dp; sep%fn3(1) = 0.6322620_dp 1942 sep%fn1(2) = 0.0572590_dp; sep%fn2(2) = 6.0071830_dp; sep%fn3(2) = 2.0199870_dp 1943 CASE (15) 1944 !Phosphorus 1945 sep%defined = .TRUE. 1946 sep%uss = -40.4130960_dp 1947 sep%upp = -29.5930520_dp 1948 sep%beta(0) = -12.6158790_dp 1949 sep%beta(1) = -4.1600400_dp 1950 sep%sto_exponents(0) = 2.0175630_dp 1951 sep%sto_exponents(1) = 1.5047320_dp 1952 sep%sto_exponents(2) = 1.0000000_dp 1953 sep%alp = 1.9405340_dp 1954 sep%gss = 7.8016150_dp 1955 sep%gsp = 5.1869490_dp 1956 sep%gpp = 6.6184780_dp 1957 sep%gp2 = 6.0620020_dp 1958 sep%hsp = 1.5428090_dp 1959 sep%fn1(1) = -0.6114210_dp; sep%fn2(1) = 1.9972720_dp; sep%fn3(1) = 0.7946240_dp 1960 sep%fn1(2) = -0.0939350_dp; sep%fn2(2) = 1.9983600_dp; sep%fn3(2) = 1.9106770_dp 1961 CASE (16) 1962 !Sulphur 1963 sep%defined = .TRUE. 1964 sep%uss = -49.8953710_dp 1965 sep%upp = -44.3925830_dp 1966 sep%beta(0) = -8.8274650_dp 1967 sep%beta(1) = -8.0914150_dp 1968 sep%sto_exponents(0) = 1.8911850_dp 1969 sep%sto_exponents(1) = 1.6589720_dp 1970 sep%sto_exponents(2) = 1.0000000_dp 1971 sep%alp = 2.2697060_dp 1972 sep%gss = 8.9646670_dp 1973 sep%gsp = 6.7859360_dp 1974 sep%gpp = 9.9681640_dp 1975 sep%gp2 = 7.9702470_dp 1976 sep%hsp = 4.0418360_dp 1977 sep%fn1(1) = -0.3991910_dp; sep%fn2(1) = 6.0006690_dp; sep%fn3(1) = 0.9621230_dp 1978 sep%fn1(2) = -0.0548990_dp; sep%fn2(2) = 6.0018450_dp; sep%fn3(2) = 1.5799440_dp 1979 CASE (17) 1980 !Chlorine 1981 sep%defined = .TRUE. 1982 sep%uss = -100.6267470_dp 1983 sep%upp = -53.6143960_dp 1984 sep%beta(0) = -27.5285600_dp 1985 sep%beta(1) = -11.5939220_dp 1986 sep%sto_exponents(0) = 2.2462100_dp 1987 sep%sto_exponents(1) = 2.1510100_dp 1988 sep%sto_exponents(2) = 1.0000000_dp 1989 sep%alp = 2.5172960_dp 1990 sep%gss = 16.0136010_dp 1991 sep%gsp = 8.0481150_dp 1992 sep%gpp = 7.5222150_dp 1993 sep%gp2 = 7.5041540_dp 1994 sep%hsp = 3.4811530_dp 1995 sep%fn1(1) = -0.1715910_dp; sep%fn2(1) = 6.0008020_dp; sep%fn3(1) = 1.0875020_dp 1996 sep%fn1(2) = -0.0134580_dp; sep%fn2(2) = 1.9666180_dp; sep%fn3(2) = 2.2928910_dp 1997 CASE (18) 1998 CASE (19) 1999 !Potassium 2000 sep%defined = .TRUE. 2001 sep%uss = -4.1079950_dp 2002 sep%upp = -1.9126360_dp 2003 sep%beta(0) = -0.7235020_dp 2004 sep%beta(1) = 0.0109380_dp 2005 sep%sto_exponents(0) = 0.9158730_dp 2006 sep%sto_exponents(1) = 1.3430990_dp 2007 sep%alp = 4.4452360_dp 2008 sep%gss = 4.0502660_dp 2009 sep%gsp = 2.9879670_dp 2010 sep%gpp = 2.9983050_dp 2011 sep%gp2 = 4.9936140_dp 2012 sep%hsp = 0.5653070_dp 2013 sep%fn1(1) = 6.0409170_dp; sep%fn2(1) = 10.0465540_dp; sep%fn3(1) = 1.6005120_dp 2014 sep%fn1(2) = 0.7242240_dp; sep%fn2(2) = 3.0082750_dp; sep%fn3(2) = 2.4643520_dp 2015 CASE (20) 2016 !Calcium 2017 sep%defined = .TRUE. 2018 sep%uss = -11.6466770_dp 2019 sep%upp = -11.7003040_dp 2020 sep%beta(0) = -1.3663020_dp 2021 sep%beta(1) = -0.6800840_dp 2022 sep%sto_exponents(0) = 0.8224530_dp 2023 sep%sto_exponents(1) = 1.2791170_dp 2024 sep%alp = 3.2251430_dp 2025 sep%gss = 5.5661490_dp 2026 sep%gsp = 15.8559960_dp 2027 sep%gpp = 6.7057840_dp 2028 sep%gp2 = 4.8642700_dp 2029 sep%hsp = 1.0053200_dp 2030 sep%fn1(1) = 0.7940250_dp; sep%fn2(1) = 3.8548560_dp; sep%fn3(1) = 1.5284410_dp 2031 sep%fn1(2) = 0.3400220_dp; sep%fn2(2) = 5.7455560_dp; sep%fn3(2) = 2.3571110_dp 2032 CASE (21:23) 2033 ! DATA FOR ELEMENT 22 Titanium (Russell-Saunders only) 2034 ! data alppm3(22)/3.0683070e0_dp/ 2035 ! data betapp(22)/-0.1000000e0_dp/ 2036 ! data betasp(22)/-0.1000000e0_dp/ 2037 ! data gp2pm3(22)/3.5000000e0_dp/ 2038 ! data gpppm3(22)/5.0000000e0_dp/ 2039 ! data gsppm3(22)/4.1500000e0_dp/ 2040 ! data gsspm3(22)/6.0000000e0_dp/ 2041 ! data hsppm3(22)/1.0000000e0_dp/ 2042 ! data uddpm3(22)/-30.0000000e0_dp/ 2043 ! data upppm3(22)/10.0000000e0_dp/ 2044 ! data usspm3(22)/10.0000000e0_dp/ 2045 ! data zdpm3(22)/2.8845490e0_dp/ 2046 ! data zppm3(22)/1.5000000e0_dp/ 2047 ! data zspm3(22)/1.5000000e0_dp/ 2048 CASE (24) 2049 !Chromuim 2050 sep%defined = .TRUE. 2051 sep%uss = -17.5170270_dp 2052 sep%upp = -12.5337290_dp 2053 sep%udd = -44.1249280_dp 2054 sep%beta(0) = -0.1000000_dp 2055 sep%beta(1) = -0.1000000_dp 2056 sep%beta(2) = -8.7766360_dp 2057 sep%sto_exponents(0) = 1.5000000_dp 2058 sep%sto_exponents(1) = 1.5000000_dp 2059 sep%sto_exponents(1) = 2.8845490_dp 2060 sep%alp = 3.0683070_dp 2061 sep%gss = 6.0000000_dp 2062 sep%gsp = 4.1500000_dp 2063 sep%gpp = 5.0000000_dp 2064 sep%gp2 = 3.5000000_dp 2065 sep%hsp = 1.0000000_dp 2066 CASE (25:29) 2067 CASE (30) 2068 !Zinc 2069 sep%defined = .TRUE. 2070 sep%uss = -18.5321980_dp 2071 sep%upp = -11.0474090_dp 2072 sep%beta(0) = -0.7155780_dp 2073 sep%beta(1) = -6.3518640_dp 2074 sep%sto_exponents(0) = 1.8199890_dp 2075 sep%sto_exponents(1) = 1.5069220_dp 2076 sep%sto_exponents(2) = 1.0000000_dp 2077 sep%alp = 1.3501260_dp 2078 sep%gss = 9.6771960_dp 2079 sep%gsp = 7.7362040_dp 2080 sep%gpp = 4.9801740_dp 2081 sep%gp2 = 4.6696560_dp 2082 sep%hsp = 0.6004130_dp 2083 sep%fn1(1) = -0.1112340_dp; sep%fn2(1) = 6.0014780_dp; sep%fn3(1) = 1.5160320_dp 2084 sep%fn1(2) = -0.1323700_dp; sep%fn2(2) = 1.9958390_dp; sep%fn3(2) = 2.5196420_dp 2085 CASE (31) 2086 !Gallium 2087 sep%defined = .TRUE. 2088 sep%uss = -29.8555930_dp 2089 sep%upp = -21.8753710_dp 2090 sep%beta(0) = -4.9456180_dp 2091 sep%beta(1) = -0.4070530_dp 2092 sep%sto_exponents(0) = 1.8470400_dp 2093 sep%sto_exponents(1) = 0.8394110_dp 2094 sep%alp = 1.6051150_dp 2095 sep%gss = 8.4585540_dp 2096 sep%gsp = 8.9256190_dp 2097 sep%gpp = 5.0868550_dp 2098 sep%gp2 = 4.9830450_dp 2099 sep%hsp = 2.0512600_dp 2100 sep%fn1(1) = -0.5601790_dp; sep%fn2(1) = 5.6232730_dp; sep%fn3(1) = 1.5317800_dp 2101 sep%fn1(2) = -0.2727310_dp; sep%fn2(2) = 1.9918430_dp; sep%fn3(2) = 2.1838640_dp 2102 CASE (32) 2103 !Germanium 2104 sep%defined = .TRUE. 2105 sep%uss = -35.4671955_dp 2106 sep%upp = -31.5863583_dp 2107 sep%beta(0) = -5.3250024_dp 2108 sep%beta(1) = -2.2501567_dp 2109 sep%sto_exponents(0) = 2.2373526_dp 2110 sep%sto_exponents(1) = 1.5924319_dp 2111 sep%alp = 1.9723370_dp 2112 sep%gss = 5.3769635_dp 2113 sep%gsp = 10.2095293_dp 2114 sep%gpp = 7.6718647_dp 2115 sep%gp2 = 6.9242663_dp 2116 sep%hsp = 1.3370204_dp 2117 sep%fn1(1) = 0.9631726_dp; sep%fn2(1) = 6.0120134_dp; sep%fn3(1) = 2.1633655_dp 2118 sep%fn1(2) = -0.9593891_dp; sep%fn2(2) = 5.7491802_dp; sep%fn3(2) = 2.1693724_dp 2119 CASE (33) 2120 !Arsenic 2121 sep%defined = .TRUE. 2122 sep%uss = -38.5074240_dp 2123 sep%upp = -35.1524150_dp 2124 sep%beta(0) = -8.2321650_dp 2125 sep%beta(1) = -5.0173860_dp 2126 sep%sto_exponents(0) = 2.6361770_dp 2127 sep%sto_exponents(1) = 1.7038890_dp 2128 sep%alp = 1.7944770_dp 2129 sep%gss = 8.7890010_dp 2130 sep%gsp = 5.3979830_dp 2131 sep%gpp = 8.2872500_dp 2132 sep%gp2 = 8.2103460_dp 2133 sep%hsp = 1.9510340_dp 2134 sep%fn1(1) = -0.4600950_dp; sep%fn2(1) = 1.9831150_dp; sep%fn3(1) = 1.0867930_dp 2135 sep%fn1(2) = -0.0889960_dp; sep%fn2(2) = 1.9929440_dp; sep%fn3(2) = 2.1400580_dp 2136 CASE (34) 2137 !Selenium 2138 sep%defined = .TRUE. 2139 sep%uss = -55.3781350_dp 2140 sep%upp = -49.8230760_dp 2141 sep%beta(0) = -6.1578220_dp 2142 sep%beta(1) = -5.4930390_dp 2143 sep%sto_exponents(0) = 2.8280510_dp 2144 sep%sto_exponents(1) = 1.7325360_dp 2145 sep%alp = 3.0439570_dp 2146 sep%gss = 7.4325910_dp 2147 sep%gsp = 10.0604610_dp 2148 sep%gpp = 9.5683260_dp 2149 sep%gp2 = 7.7242890_dp 2150 sep%hsp = 4.0165580_dp 2151 sep%fn1(1) = 0.0478730_dp; sep%fn2(1) = 6.0074000_dp; sep%fn3(1) = 2.0817170_dp 2152 sep%fn1(2) = 0.1147200_dp; sep%fn2(2) = 6.0086720_dp; sep%fn3(2) = 1.5164230_dp 2153 CASE (35) 2154 !Bromine 2155 sep%defined = .TRUE. 2156 sep%uss = -116.6193110_dp 2157 sep%upp = -74.2271290_dp 2158 sep%beta(0) = -31.1713420_dp 2159 sep%beta(1) = -6.8140130_dp 2160 sep%sto_exponents(0) = 5.3484570_dp 2161 sep%sto_exponents(1) = 2.1275900_dp 2162 sep%sto_exponents(2) = 1.0000000_dp 2163 sep%alp = 2.5118420_dp 2164 sep%gss = 15.9434250_dp 2165 sep%gsp = 16.0616800_dp 2166 sep%gpp = 8.2827630_dp 2167 sep%gp2 = 7.8168490_dp 2168 sep%hsp = 0.5788690_dp 2169 sep%fn1(1) = 0.9604580_dp; sep%fn2(1) = 5.9765080_dp; sep%fn3(1) = 2.3216540_dp 2170 sep%fn1(2) = -0.9549160_dp; sep%fn2(2) = 5.9447030_dp; sep%fn3(2) = 2.3281420_dp 2171 CASE (36) 2172 CASE (37) 2173 ! DATA USSPM3( 37)/ -4.4841970e0_dp/ 2174 ! DATA UPPPM3( 37)/ -3.0722520e0_dp/ 2175 ! DATA BETASP( 37)/ -0.7442240e0_dp/ 2176 ! DATA BETAPP( 37)/ -0.5677060e0_dp/ 2177 ! DATA ZSPM3 ( 37)/ 0.6801340e0_dp/ 2178 ! DATA ZPPM3 ( 37)/ 0.9658140e0_dp/ 2179 ! DATA ALPPM3( 37)/ 5.7668440e0_dp/ 2180 ! DATA EISOLP( 37)/ -4.4841970e0_dp/ 2181 ! DATA GSSPM3( 37)/ 4.9848710e0_dp/ 2182 ! DATA GSPPM3( 37)/ 4.9983590e0_dp/ 2183 ! DATA GPPPM3( 37)/ 6.9857170e0_dp/ 2184 ! DATA GP2PM3( 37)/ 5.5079160e0_dp/ 2185 ! DATA HSPPM3( 37)/ 0.6211430e0_dp/ 2186 ! DATA DDPM3 ( 37)/ 3.2610134e0_dp/ 2187 ! DATA QQPM3 ( 37)/ 2.6599806e0_dp/ 2188 ! DATA AMPM3 ( 37)/ 0.1832000e0_dp/ 2189 ! DATA ADPM3 ( 37)/ 0.1544789e0_dp/ 2190 ! DATA AQPM3 ( 37)/ 0.3073402e0_dp/ 2191 ! DATA GuesP1( 37,1)/ 4.7724480e0_dp/ 2192 ! DATA GuesP2( 37,1)/ 5.8039230e0_dp/ 2193 ! DATA GuesP3( 37,1)/ 1.4442230e0_dp/ 2194 ! DATA GuesP1( 37,2)/ 0.5062010e0_dp/ 2195 ! DATA GuesP2( 37,2)/ 2.8303820e0_dp/ 2196 ! DATA GuesP3( 37,2)/ 2.6433260e0_dp/ 2197 ! Data (GuesP1(37,J),J=3,10)/8*0.0e0_dp/ 2198 ! Data (GuesP2(37,J),J=3,10)/8*0.0e0_dp/ 2199 ! Data (GuesP3(37,J),J=3,10)/8*0.0e0_dp/ 2200 CASE (38) 2201 ! DATA USSPM3( 38)/ -11.4870450e0_dp/ 2202 ! DATA UPPPM3( 38)/ -7.7152160e0_dp/ 2203 ! DATA BETASP( 38)/ -0.7533420e0_dp/ 2204 ! DATA BETAPP( 38)/ -0.5760720e0_dp/ 2205 ! DATA ZSPM3 ( 38)/ 1.5592340e0_dp/ 2206 ! DATA ZPPM3 ( 38)/ 1.2129820e0_dp/ 2207 ! DATA ALPPM3( 38)/ 4.5905860e0_dp/ 2208 ! DATA EISOLP( 38)/ -16.9990050e0_dp/ 2209 ! DATA GSSPM3( 38)/ 5.9750850e0_dp/ 2210 ! DATA GSPPM3( 38)/ 4.8869600e0_dp/ 2211 ! DATA GPPPM3( 38)/ 7.3407630e0_dp/ 2212 ! DATA GP2PM3( 38)/ 15.8140850e0_dp/ 2213 ! DATA HSPPM3( 38)/ 4.0512180e0_dp/ 2214 ! DATA DDPM3 ( 38)/ 2.1011077e0_dp/ 2215 ! DATA QQPM3 ( 38)/ 2.1179593e0_dp/ 2216 ! DATA AMPM3 ( 38)/ 0.2195915e0_dp/ 2217 ! DATA ADPM3 ( 38)/ 0.5137005e0_dp/ 2218 ! DATA AQPM3 ( 38)/ 0.1752812e0_dp/ 2219 ! DATA GuesP1( 38,1)/ 0.4398870e0_dp/ 2220 ! DATA GuesP2( 38,1)/ 5.7510950e0_dp/ 2221 ! DATA GuesP3( 38,1)/ 1.6731940e0_dp/ 2222 ! DATA GuesP1( 38,2)/ 0.3957700e0_dp/ 2223 ! DATA GuesP2( 38,2)/ 4.4993190e0_dp/ 2224 ! DATA GuesP3( 38,2)/ 2.3281550e0_dp/ 2225 ! Data (GuesP1(38,J),J=3,10)/8*0.0e0_dp/ 2226 ! Data (GuesP2(38,J),J=3,10)/8*0.0e0_dp/ 2227 ! Data (GuesP3(38,J),J=3,10)/8*0.0e0_dp/ 2228 CASE (39:47) 2229 CASE (48) 2230 !Cadmium 2231 sep%defined = .TRUE. 2232 sep%uss = -15.8285840_dp 2233 sep%upp = 8.7497950_dp 2234 sep%beta(0) = -8.5819440_dp 2235 sep%beta(1) = -0.6010340_dp 2236 sep%sto_exponents(0) = 1.6793510_dp 2237 sep%sto_exponents(1) = 2.0664120_dp 2238 sep%alp = 1.5253820_dp 2239 sep%gss = 9.2069600_dp 2240 sep%gsp = 8.2315390_dp 2241 sep%gpp = 4.9481040_dp 2242 sep%gp2 = 4.6696560_dp 2243 sep%hsp = 1.6562340_dp 2244 CASE (49) 2245 !Indium 2246 sep%defined = .TRUE. 2247 sep%uss = -26.1762050_dp 2248 sep%upp = -20.0058220_dp 2249 sep%beta(0) = -2.9933190_dp 2250 sep%beta(1) = -1.8289080_dp 2251 sep%sto_exponents(0) = 2.0161160_dp 2252 sep%sto_exponents(1) = 1.4453500_dp 2253 sep%alp = 1.4183850_dp 2254 sep%gss = 6.5549000_dp 2255 sep%gsp = 8.2298730_dp 2256 sep%gpp = 6.2992690_dp 2257 sep%gp2 = 4.9842110_dp 2258 sep%hsp = 2.6314610_dp 2259 sep%fn1(1) = -0.3431380_dp; sep%fn2(1) = 1.9940340_dp; sep%fn3(1) = 1.6255160_dp 2260 sep%fn1(2) = -0.1095320_dp; sep%fn2(2) = 5.6832170_dp; sep%fn3(2) = 2.8670090_dp 2261 CASE (50) 2262 !Tin 2263 sep%defined = .TRUE. 2264 sep%uss = -34.5501920_dp 2265 sep%upp = -25.8944190_dp 2266 sep%beta(0) = -2.7858020_dp 2267 sep%beta(1) = -2.0059990_dp 2268 sep%sto_exponents(0) = 2.3733280_dp 2269 sep%sto_exponents(1) = 1.6382330_dp 2270 sep%alp = 1.6996500_dp 2271 sep%gss = 10.1900330_dp 2272 sep%gsp = 7.2353270_dp 2273 sep%gpp = 5.6738100_dp 2274 sep%gp2 = 5.1822140_dp 2275 sep%hsp = 1.0331570_dp 2276 sep%fn1(1) = -0.1503530_dp; sep%fn2(1) = 6.0056940_dp; sep%fn3(1) = 1.7046420_dp 2277 sep%fn1(2) = -0.0444170_dp; sep%fn2(2) = 2.2573810_dp; sep%fn3(2) = 2.4698690_dp 2278 CASE (51) 2279 !Antimony 2280 sep%defined = .TRUE. 2281 sep%uss = -56.4321960_dp 2282 sep%upp = -29.4349540_dp 2283 sep%beta(0) = -14.7942170_dp 2284 sep%beta(1) = -2.8179480_dp 2285 sep%sto_exponents(0) = 2.3430390_dp 2286 sep%sto_exponents(1) = 1.8999920_dp 2287 sep%alp = 2.0343010_dp 2288 sep%gss = 9.2382770_dp 2289 sep%gsp = 5.2776800_dp 2290 sep%gpp = 6.3500000_dp 2291 sep%gp2 = 6.2500000_dp 2292 sep%hsp = 2.4244640_dp 2293 sep%fn1(1) = 3.0020280_dp; sep%fn2(1) = 6.0053420_dp; sep%fn3(1) = 0.8530600_dp 2294 sep%fn1(2) = -0.0188920_dp; sep%fn2(2) = 6.0114780_dp; sep%fn3(2) = 2.7933110_dp 2295 CASE (52) 2296 !Tellurium 2297 sep%defined = .TRUE. 2298 sep%uss = -44.9380360_dp 2299 sep%upp = -46.3140990_dp 2300 sep%beta(0) = -2.6651460_dp 2301 sep%beta(1) = -3.8954300_dp 2302 sep%sto_exponents(0) = 4.1654920_dp 2303 sep%sto_exponents(1) = 1.6475550_dp 2304 sep%alp = 2.4850190_dp 2305 sep%gss = 10.2550730_dp 2306 sep%gsp = 8.1691450_dp 2307 sep%gpp = 7.7775920_dp 2308 sep%gp2 = 7.7551210_dp 2309 sep%hsp = 3.7724620_dp 2310 sep%fn1(1) = 0.0333910_dp; sep%fn2(1) = 5.9563790_dp; sep%fn3(1) = 2.2775750_dp 2311 sep%fn1(2) = -1.9218670_dp; sep%fn2(2) = 4.9732190_dp; sep%fn3(2) = 0.5242430_dp 2312 CASE (53) 2313 !Iodine 2314 sep%defined = .TRUE. 2315 sep%uss = -96.4540370_dp 2316 sep%upp = -61.0915820_dp 2317 sep%beta(0) = -14.4942340_dp 2318 sep%beta(1) = -5.8947030_dp 2319 sep%sto_exponents(0) = 7.0010130_dp 2320 sep%sto_exponents(1) = 2.4543540_dp 2321 sep%sto_exponents(2) = 1.0000000_dp 2322 sep%alp = 1.9901850_dp 2323 sep%gss = 13.6319430_dp 2324 sep%gsp = 14.9904060_dp 2325 sep%gpp = 7.2883300_dp 2326 sep%gp2 = 5.9664070_dp 2327 sep%hsp = 2.6300350_dp 2328 sep%fn1(1) = -0.1314810_dp; sep%fn2(1) = 5.2064170_dp; sep%fn3(1) = 1.7488240_dp 2329 sep%fn1(2) = -0.0368970_dp; sep%fn2(2) = 6.0101170_dp; sep%fn3(2) = 2.7103730_dp 2330 CASE (54) 2331 CASE (55) 2332 ! DATA USSPM3( 55)/ -4.3207390e0_dp/ 2333 ! DATA UPPPM3( 55)/ -3.3475800e0_dp/ 2334 ! DATA BETASP( 55)/ -0.9775130e0_dp/ 2335 ! DATA BETAPP( 55)/ -0.5484990e0_dp/ 2336 ! DATA ZSPM3 ( 55)/ 0.9188020e0_dp/ 2337 ! DATA ZPPM3 ( 55)/ 1.5522530e0_dp/ 2338 ! DATA ALPPM3( 55)/ 2.5439870e0_dp/ 2339 ! DATA EISOLP( 55)/ -4.3207390e0_dp/ 2340 ! DATA GSSPM3( 55)/ 4.9615320e0_dp/ 2341 ! DATA GSPPM3( 55)/ 4.9943210e0_dp/ 2342 ! DATA GPPPM3( 55)/ 5.0115170e0_dp/ 2343 ! DATA GP2PM3( 55)/ 16.0009950e0_dp/ 2344 ! DATA HSPPM3( 55)/ 0.5830050e0_dp/ 2345 ! DATA DDPM3 ( 55)/ 1.9526201e0_dp/ 2346 ! DATA QQPM3 ( 55)/ 1.9433821e0_dp/ 2347 ! DATA AMPM3 ( 55)/ 0.1823422e0_dp/ 2348 ! DATA ADPM3 ( 55)/ 0.2009234e0_dp/ 2349 ! DATA AQPM3 ( 55)/ 0.1864057e0_dp/ 2350 ! DATA GuesP1( 55,1)/ 3.3960620e0_dp/ 2351 ! DATA GuesP2( 55,1)/ 6.0007540e0_dp/ 2352 ! DATA GuesP3( 55,1)/ 1.6762910e0_dp/ 2353 ! DATA GuesP1( 55,2)/ 0.6677680e0_dp/ 2354 ! DATA GuesP2( 55,2)/ 3.0084010e0_dp/ 2355 ! DATA GuesP3( 55,2)/ 2.7188720e0_dp/ 2356 ! Data (GuesP1(55,J),J=3,10)/8*0.0e0_dp/ 2357 ! Data (GuesP2(55,J),J=3,10)/8*0.0e0_dp/ 2358 ! Data (GuesP3(55,J),J=3,10)/8*0.0e0_dp/ 2359 CASE (56) 2360 ! DATA USSPM3( 56)/ -13.5286010e0_dp/ 2361 ! DATA UPPPM3( 56)/ -10.1346170e0_dp/ 2362 ! DATA BETASP( 56)/ -3.9502870e0_dp/ 2363 ! DATA BETAPP( 56)/ -0.5749730e0_dp/ 2364 ! DATA ZSPM3 ( 56)/ 1.7594520e0_dp/ 2365 ! DATA ZPPM3 ( 56)/ 1.4916880e0_dp/ 2366 ! DATA ALPPM3( 56)/ 1.6584300e0_dp/ 2367 ! DATA EISOLP( 56)/ -16.9427990e0_dp/ 2368 ! DATA GSSPM3( 56)/ 10.1144030e0_dp/ 2369 ! DATA GSPPM3( 56)/ 4.8886780e0_dp/ 2370 ! DATA GPPPM3( 56)/ 8.8650930e0_dp/ 2371 ! DATA GP2PM3( 56)/ 8.7503680e0_dp/ 2372 ! DATA HSPPM3( 56)/ 1.4151370e0_dp/ 2373 ! DATA DDPM3 ( 56)/ 2.2086835e0_dp/ 2374 ! DATA QQPM3 ( 56)/ 2.0222866e0_dp/ 2375 ! DATA AMPM3 ( 56)/ 0.3717164e0_dp/ 2376 ! DATA ADPM3 ( 56)/ 0.2800750e0_dp/ 2377 ! DATA AQPM3 ( 56)/ 0.1811672e0_dp/ 2378 ! DATA GuesP1( 56,1)/ 0.3501710e0_dp/ 2379 ! DATA GuesP2( 56,1)/ 5.8729050e0_dp/ 2380 ! DATA GuesP3( 56,1)/ 1.9750730e0_dp/ 2381 ! DATA GuesP1( 56,2)/ 0.3339000e0_dp/ 2382 ! DATA GuesP2( 56,2)/ 4.0328190e0_dp/ 2383 ! DATA GuesP3( 56,2)/ 2.6276060e0_dp/ 2384 ! Data (GuesP1(56,J),J=3,10)/8*0.0e0_dp/ 2385 ! Data (GuesP2(56,J),J=3,10)/8*0.0e0_dp/ 2386 ! Data (GuesP3(56,J),J=3,10)/8*0.0e0_dp/ 2387 CASE (57:79) 2388 CASE (80) 2389 !Mercury 2390 sep%defined = .TRUE. 2391 sep%uss = -17.7622290_dp 2392 sep%upp = -18.3307510_dp 2393 sep%beta(0) = -3.1013650_dp 2394 sep%beta(1) = -3.4640310_dp 2395 sep%sto_exponents(0) = 1.4768850_dp 2396 sep%sto_exponents(1) = 2.4799510_dp 2397 sep%alp = 1.5293770_dp 2398 sep%gss = 6.6247200_dp 2399 sep%gsp = 10.6392970_dp 2400 sep%gpp = 14.7092830_dp 2401 sep%gp2 = 16.0007400_dp 2402 sep%hsp = 2.0363110_dp 2403 sep%fn1(1) = 1.0827200_dp; sep%fn2(1) = 6.4965980_dp; sep%fn3(1) = 1.1951460_dp 2404 sep%fn1(2) = -0.0965530_dp; sep%fn2(2) = 3.9262810_dp; sep%fn3(2) = 2.6271600_dp 2405 CASE (81) 2406 !Thallium 2407 sep%defined = .TRUE. 2408 sep%uss = -30.0531700_dp 2409 sep%upp = -26.9206370_dp 2410 sep%beta(0) = -1.0844950_dp 2411 sep%beta(1) = -7.9467990_dp 2412 sep%sto_exponents(0) = 6.8679210_dp 2413 sep%sto_exponents(1) = 1.9694450_dp 2414 sep%alp = 1.3409510_dp 2415 sep%gss = 10.4604120_dp 2416 sep%gsp = 11.2238830_dp 2417 sep%gpp = 4.9927850_dp 2418 sep%gp2 = 8.9627270_dp 2419 sep%hsp = 2.5304060_dp 2420 sep%fn1(1) = -1.3613990_dp; sep%fn2(1) = 3.5572260_dp; sep%fn3(1) = 1.0928020_dp 2421 sep%fn1(2) = -0.0454010_dp; sep%fn2(2) = 2.3069950_dp; sep%fn3(2) = 2.9650290_dp 2422 CASE (82) 2423 !Lead 2424 sep%defined = .TRUE. 2425 sep%uss = -30.3227560_dp 2426 sep%upp = -24.4258340_dp 2427 sep%beta(0) = -6.1260240_dp 2428 sep%beta(1) = -1.3954300_dp 2429 sep%sto_exponents(0) = 3.1412890_dp 2430 sep%sto_exponents(1) = 1.8924180_dp 2431 sep%alp = 1.6200450_dp 2432 sep%gss = 7.0119920_dp 2433 sep%gsp = 6.7937820_dp 2434 sep%gpp = 5.1837800_dp 2435 sep%gp2 = 5.0456510_dp 2436 sep%hsp = 1.5663020_dp 2437 sep%fn1(1) = -0.1225760_dp; sep%fn2(1) = 6.0030620_dp; sep%fn3(1) = 1.9015970_dp 2438 sep%fn1(2) = -0.0566480_dp; sep%fn2(2) = 4.7437050_dp; sep%fn3(2) = 2.8618790_dp 2439 CASE (83) 2440 !Bismuth 2441 sep%defined = .TRUE. 2442 sep%uss = -33.4959380_dp 2443 sep%upp = -35.5210260_dp 2444 sep%beta(0) = -5.6072830_dp 2445 sep%beta(1) = -5.8001520_dp 2446 sep%sto_exponents(0) = 4.9164510_dp 2447 sep%sto_exponents(1) = 1.9349350_dp 2448 sep%alp = 1.8574310_dp 2449 sep%gss = 4.9894800_dp 2450 sep%gsp = 6.1033080_dp 2451 sep%gpp = 8.6960070_dp 2452 sep%gp2 = 8.3354470_dp 2453 sep%hsp = 0.5991220_dp 2454 sep%fn1(1) = 2.5816930_dp; sep%fn2(1) = 5.0940220_dp; sep%fn3(1) = 0.4997870_dp 2455 sep%fn1(2) = 0.0603200_dp; sep%fn2(2) = 6.0015380_dp; sep%fn3(2) = 2.4279700_dp 2456 CASE (84:89) 2457 CASE (90) 2458 ! DATA USSPM3( 90)/ -40.5682920e0_dp/ 2459 ! DATA UPPPM3( 90)/ -28.0891870e0_dp/ 2460 ! DATA BETASP( 90)/ -4.2562180e0_dp/ 2461 ! DATA BETAPP( 90)/ -4.2562180e0_dp/ 2462 ! DATA ZSPM3 ( 90)/ 1.4353060e0_dp/ 2463 ! DATA ZPPM3 ( 90)/ 1.4353060e0_dp/ 2464 ! DATA ZDPM3 ( 90)/ 1.0000000e0_dp/ 2465 ! DATA ALPPM3( 90)/ 2.1961078e0_dp/ 2466 ! DATA EISOLP( 90)/ 0.0000000e0_dp/ 2467 ! DATA GSSPM3( 90)/ 9.8200000e0_dp/ 2468 ! DATA GSPPM3( 90)/ 8.3600000e0_dp/ 2469 ! DATA GPPPM3( 90)/ 7.3100000e0_dp/ 2470 ! DATA GP2PM3( 90)/ 6.5400000e0_dp/ 2471 ! DATA HSPPM3( 90)/ 1.3200000e0_dp/ 2472 ! DATA DDPM3 ( 90)/ 0.2011245e0_dp/ 2473 ! DATA QQPM3 ( 90)/ 0.2203208e0_dp/ 2474 ! DATA AMPM3 ( 90)/ 0.3608967e0_dp/ 2475 ! DATA ADPM3 ( 90)/ 1.1124287e0_dp/ 2476 ! DATA AQPM3 ( 90)/ 1.3153602e0_dp/ 2477 ! Data (GuesP1(90,J),J=1,10)/10*0.0e0_dp/ 2478 ! Data (GuesP2(90,J),J=1,10)/10*0.0e0_dp/ 2479 ! Data (GuesP3(90,J),J=1,10)/10*0.0e0_dp/ 2480 CASE (91) 2481 ! DATA USSPM3( 91)/ -75.2391520e0_dp/ 2482 ! DATA UPPPM3( 91)/ -57.8320130e0_dp/ 2483 ! DATA BETASP( 91)/ -11.1422310e0_dp/ 2484 ! DATA BETAPP( 91)/ -11.1422310e0_dp/ 2485 ! DATA ZSPM3 ( 91)/ 2.6135910e0_dp/ 2486 ! DATA ZPPM3 ( 91)/ 2.0343930e0_dp/ 2487 ! DATA ZDPM3 ( 91)/ 1.0000000e0_dp/ 2488 ! DATA ALPPM3( 91)/ 2.4916445e0_dp/ 2489 ! DATA EISOLP( 91)/ 0.0000000e0_dp/ 2490 ! DATA HSPPM3( 91)/ 0.0000001e0_dp/ 2491 ! DATA DDPM3 ( 91)/ 0.1232470e0_dp/ 2492 ! DATA QQPM3 ( 91)/ 0.1554408e0_dp/ 2493 ! DATA AMPM3 ( 91)/ 0.0000000e0_dp/ 2494 ! DATA ADPM3 ( 91)/ 0.0062312e0_dp/ 2495 ! DATA AQPM3 ( 91)/ 1.2399130e0_dp/ 2496 ! Data (GuesP1(91,J),J=1,10)/10*0.0e0_dp/ 2497 ! Data (GuesP2(91,J),J=1,10)/10*0.0e0_dp/ 2498 ! Data (GuesP3(91,J),J=1,10)/10*0.0e0_dp/ 2499 CASE (92:nelem) 2500 END SELECT 2501 ! Finalize parameters for the element 2502 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 2503 CALL calpar(z, sep) 2504 CALL convert_param_to_cp2k(sep) 2505 2506 END SUBROUTINE pm3_default_parameter 2507 2508! ************************************************************************************************** 2509!> \brief Default parameter sets for semi empirical models: PM6 2510!> \param sep ... 2511!> \param z ... 2512! ************************************************************************************************** 2513 SUBROUTINE pm6_default_parameter(sep, z) 2514 TYPE(semi_empirical_type), POINTER :: sep 2515 INTEGER :: z 2516 2517 CHARACTER(len=*), PARAMETER :: routineN = 'pm6_default_parameter', & 2518 routineP = moduleN//':'//routineN 2519 2520 sep%typ = do_method_pm6 2521 sep%name = ptable(z)%name 2522 sep%eheat = ptable(z)%heat_of_formation/kcalmol 2523 sep%z = z 2524 2525 SELECT CASE (z) 2526 CASE DEFAULT 2527 CPABORT("invalid atomic number") 2528 CASE (0) 2529 sep%defined = .TRUE. 2530 CASE (1) 2531 ! Hydrogen 2532 sep%defined = .TRUE. 2533 sep%uss = -11.246958_dp 2534 sep%beta(0) = -8.352984_dp 2535 sep%sto_exponents(0) = 1.268641_dp 2536 sep%gss = 14.448686_dp 2537 sep%a = 0.024184_dp 2538 sep%b = 3.055953_dp 2539 sep%c = 1.786011_dp 2540 CASE (2) 2541 ! Helium 2542 sep%defined = .TRUE. 2543 sep%uss = -31.770969_dp 2544 sep%upp = -5.856352_dp 2545 sep%beta(0) = -58.903774_dp 2546 sep%beta(1) = -37.039974_dp 2547 sep%sto_exponents(0) = 3.313204_dp 2548 sep%sto_exponents(1) = 3.657133_dp 2549 sep%gss = 9.445299_dp 2550 sep%gsp = 11.201419_dp 2551 sep%gpp = 9.214548_dp 2552 sep%gp2 = 13.046115_dp 2553 sep%hsp = 0.299954_dp 2554 CASE (3) 2555 ! Lithium 2556 sep%defined = .TRUE. 2557 sep%uss = -4.709912_dp 2558 sep%upp = -2.722581_dp 2559 sep%beta(0) = -2.283946_dp 2560 sep%beta(1) = -7.535573_dp 2561 sep%sto_exponents(0) = 0.981041_dp 2562 sep%sto_exponents(1) = 2.953445_dp 2563 sep%gss = 11.035907_dp 2564 sep%gsp = 19.998647_dp 2565 sep%gpp = 11.543650_dp 2566 sep%gp2 = 9.059036_dp 2567 sep%hsp = 1.641886_dp 2568 CASE (4) 2569 ! Beryllium 2570 sep%defined = .TRUE. 2571 sep%uss = -16.360315_dp 2572 sep%upp = -16.339216_dp 2573 sep%beta(0) = -3.199549_dp 2574 sep%beta(1) = -4.451920_dp 2575 sep%sto_exponents(0) = 1.212539_dp 2576 sep%sto_exponents(1) = 1.276487_dp 2577 sep%gss = 7.552804_dp 2578 sep%gsp = 10.203146_dp 2579 sep%gpp = 12.862153_dp 2580 sep%gp2 = 13.602858_dp 2581 sep%hsp = 1.501452_dp 2582 sep%a = 0.164180_dp 2583 sep%b = 1.704828_dp 2584 sep%c = 1.785591_dp 2585 CASE (5) 2586 ! Boron 2587 sep%defined = .TRUE. 2588 sep%uss = -25.967679_dp 2589 sep%upp = -19.115864_dp 2590 sep%beta(0) = -4.959706_dp 2591 sep%beta(1) = -4.656753_dp 2592 sep%sto_exponents(0) = 1.634174_dp 2593 sep%sto_exponents(1) = 1.479195_dp 2594 sep%gss = 8.179341_dp 2595 sep%gsp = 7.294021_dp 2596 sep%gpp = 7.829395_dp 2597 sep%gp2 = 6.401072_dp 2598 sep%hsp = 1.252845_dp 2599 CASE (6) 2600 ! Carbon 2601 sep%defined = .TRUE. 2602 sep%uss = -51.089653_dp 2603 sep%upp = -39.937920_dp 2604 sep%beta(0) = -15.385236_dp 2605 sep%beta(1) = -7.471929_dp 2606 sep%sto_exponents(0) = 2.047558_dp 2607 sep%sto_exponents(1) = 1.702841_dp 2608 sep%gss = 13.335519_dp 2609 sep%gsp = 11.528134_dp 2610 sep%gpp = 10.778326_dp 2611 sep%gp2 = 9.486212_dp 2612 sep%hsp = 0.717322_dp 2613 sep%a = 0.046302_dp 2614 sep%b = 2.100206_dp 2615 sep%c = 1.333959_dp 2616 CASE (7) 2617 ! Nitrogen 2618 sep%defined = .TRUE. 2619 sep%uss = -57.784823_dp 2620 sep%upp = -49.893036_dp 2621 sep%beta(0) = -17.979377_dp 2622 sep%beta(1) = -15.055017_dp 2623 sep%sto_exponents(0) = 2.380406_dp 2624 sep%sto_exponents(1) = 1.999246_dp 2625 sep%gss = 12.357026_dp 2626 sep%gsp = 9.636190_dp 2627 sep%gpp = 12.570756_dp 2628 sep%gp2 = 10.576425_dp 2629 sep%hsp = 2.871545_dp 2630 sep%a = -0.001436_dp 2631 sep%b = 0.495196_dp 2632 sep%c = 1.704857_dp 2633 CASE (8) 2634 ! Oxygen 2635 sep%defined = .TRUE. 2636 sep%uss = -91.678761_dp 2637 sep%upp = -70.460949_dp 2638 sep%beta(0) = -65.635137_dp 2639 sep%beta(1) = -21.622604_dp 2640 sep%sto_exponents(0) = 5.421751_dp 2641 sep%sto_exponents(1) = 2.270960_dp 2642 sep%gss = 11.304042_dp 2643 sep%gsp = 15.807424_dp 2644 sep%gpp = 13.618205_dp 2645 sep%gp2 = 10.332765_dp 2646 sep%hsp = 5.010801_dp 2647 sep%a = -0.017771_dp 2648 sep%b = 3.058310_dp 2649 sep%c = 1.896435_dp 2650 CASE (9) 2651 ! Fluorine 2652 sep%defined = .TRUE. 2653 sep%uss = -140.225626_dp 2654 sep%upp = -98.778044_dp 2655 sep%beta(0) = -69.922593_dp 2656 sep%beta(1) = -30.448165_dp 2657 sep%sto_exponents(0) = 6.043849_dp 2658 sep%sto_exponents(1) = 2.906722_dp 2659 sep%gss = 12.446818_dp 2660 sep%gsp = 18.496082_dp 2661 sep%gpp = 8.417366_dp 2662 sep%gp2 = 12.179816_dp 2663 sep%hsp = 2.604382_dp 2664 sep%a = -0.010792_dp 2665 sep%b = 6.004648_dp 2666 sep%c = 1.847724_dp 2667 CASE (10) 2668 ! Neon 2669 sep%defined = .TRUE. 2670 sep%uss = -2.978729_dp 2671 sep%upp = -85.441118_dp 2672 sep%beta(0) = -69.793475_dp 2673 sep%beta(1) = -33.261962_dp 2674 sep%sto_exponents(0) = 6.000148_dp 2675 sep%sto_exponents(1) = 3.834528_dp 2676 sep%gss = 19.999574_dp 2677 sep%gsp = 16.896951_dp 2678 sep%gpp = 8.963560_dp 2679 sep%gp2 = 16.027799_dp 2680 sep%hsp = 1.779280_dp 2681 CASE (11) 2682 ! Sodium 2683 sep%defined = .TRUE. 2684 sep%uss = -4.537153_dp 2685 sep%upp = -2.433015_dp 2686 sep%beta(0) = 0.244853_dp 2687 sep%beta(1) = 0.491998_dp 2688 sep%sto_exponents(0) = 0.686327_dp 2689 sep%sto_exponents(1) = 0.950068_dp 2690 sep%gss = 4.059972_dp 2691 sep%gsp = 7.061183_dp 2692 sep%gpp = 9.283540_dp 2693 sep%gp2 = 17.034978_dp 2694 sep%hsp = 0.640715_dp 2695 sep%a = -1.026036_dp 2696 sep%b = 2.014506_dp 2697 sep%c = 1.271202_dp 2698 CASE (12) 2699 ! Magnesium 2700 sep%defined = .TRUE. 2701 sep%uss = -14.574226_dp 2702 sep%upp = -7.583850_dp 2703 sep%beta(0) = -9.604932_dp 2704 sep%beta(1) = 3.416908_dp 2705 sep%sto_exponents(0) = 1.310830_dp 2706 sep%sto_exponents(1) = 1.388897_dp 2707 sep%gss = 7.115328_dp 2708 sep%gsp = 3.253024_dp 2709 sep%gpp = 4.737311_dp 2710 sep%gp2 = 8.428485_dp 2711 sep%hsp = 0.877379_dp 2712 CASE (13) 2713 ! Aluminium 2714 sep%defined = .TRUE. 2715 sep%uss = -24.546778_dp 2716 sep%upp = -20.104434_dp 2717 sep%udd = 8.004394_dp 2718 sep%beta(0) = -18.375229_dp 2719 sep%beta(1) = -9.382700_dp 2720 sep%beta(2) = -20.840474_dp 2721 sep%sto_exponents(0) = 2.364264_dp 2722 sep%sto_exponents(1) = 1.749102_dp 2723 sep%sto_exponents(2) = 1.269384_dp 2724 sep%zn(0) = 4.742341_dp 2725 sep%zn(1) = 4.669626_dp 2726 sep%zn(2) = 7.131138_dp 2727 sep%gss = 6.652155_dp 2728 sep%gsp = 7.459435_dp 2729 sep%gpp = 7.668857_dp 2730 sep%gp2 = 6.673299_dp 2731 sep%hsp = 0.435060_dp 2732 sep%a = 1.002222_dp 2733 sep%b = 1.517400_dp 2734 sep%c = 0.659101_dp 2735 CASE (14) 2736 ! Silicon 2737 sep%defined = .TRUE. 2738 sep%uss = -27.358058_dp 2739 sep%upp = -20.490578_dp 2740 sep%udd = -22.751900_dp 2741 sep%beta(0) = -8.686909_dp 2742 sep%beta(1) = -1.856482_dp 2743 sep%beta(2) = -6.360627_dp 2744 sep%sto_exponents(0) = 1.752741_dp 2745 sep%sto_exponents(1) = 1.198413_dp 2746 sep%sto_exponents(2) = 2.128593_dp 2747 sep%zn(0) = 8.388111_dp 2748 sep%zn(1) = 1.843048_dp 2749 sep%zn(2) = 0.708600_dp 2750 sep%gss = 5.194805_dp 2751 sep%gsp = 5.090534_dp 2752 sep%gpp = 5.185150_dp 2753 sep%gp2 = 4.769775_dp 2754 sep%hsp = 1.425012_dp 2755 sep%a = 0.208571_dp 2756 sep%b = 6.000483_dp 2757 sep%c = 1.185245_dp 2758 CASE (15) 2759 ! Phosphorus 2760 sep%defined = .TRUE. 2761 sep%uss = -48.729905_dp 2762 sep%upp = -40.354689_dp 2763 sep%udd = -7.349246_dp 2764 sep%beta(0) = -14.583780_dp 2765 sep%beta(1) = -11.744725_dp 2766 sep%beta(2) = -20.099893_dp 2767 sep%sto_exponents(0) = 2.158033_dp 2768 sep%sto_exponents(1) = 1.805343_dp 2769 sep%sto_exponents(2) = 1.230358_dp 2770 sep%zn(0) = 6.042706_dp 2771 sep%zn(1) = 2.376473_dp 2772 sep%zn(2) = 7.147750_dp 2773 sep%gss = 8.758856_dp 2774 sep%gsp = 8.483679_dp 2775 sep%gpp = 8.662754_dp 2776 sep%gp2 = 7.734264_dp 2777 sep%hsp = 0.871681_dp 2778 sep%a = -0.034320_dp 2779 sep%b = 6.001394_dp 2780 sep%c = 2.296737_dp 2781 CASE (16) 2782 ! Sulfur 2783 sep%defined = .TRUE. 2784 sep%uss = -47.530706_dp 2785 sep%upp = -39.191045_dp 2786 sep%udd = -46.306944_dp 2787 sep%beta(0) = -13.827440_dp 2788 sep%beta(1) = -7.664613_dp 2789 sep%beta(2) = -9.986172_dp 2790 sep%sto_exponents(0) = 2.192844_dp 2791 sep%sto_exponents(1) = 1.841078_dp 2792 sep%sto_exponents(2) = 3.109401_dp 2793 sep%zn(0) = 0.479722_dp 2794 sep%zn(1) = 1.015507_dp 2795 sep%zn(2) = 4.317470_dp 2796 sep%gss = 9.170350_dp 2797 sep%gsp = 5.944296_dp 2798 sep%gpp = 8.165473_dp 2799 sep%gp2 = 7.301878_dp 2800 sep%hsp = 5.005404_dp 2801 sep%a = -0.036928_dp 2802 sep%b = 1.795067_dp 2803 sep%c = 2.082618_dp 2804 CASE (17) 2805 ! Chlorine 2806 sep%defined = .TRUE. 2807 sep%uss = -61.389930_dp 2808 sep%upp = -54.482801_dp 2809 sep%udd = -38.258155_dp 2810 sep%beta(0) = -2.367988_dp 2811 sep%beta(1) = -13.802139_dp 2812 sep%beta(2) = -4.037751_dp 2813 sep%sto_exponents(0) = 2.637050_dp 2814 sep%sto_exponents(1) = 2.118146_dp 2815 sep%sto_exponents(2) = 1.324033_dp 2816 sep%zn(0) = 0.956297_dp 2817 sep%zn(1) = 2.464067_dp 2818 sep%zn(2) = 6.410325_dp 2819 sep%gss = 11.142654_dp 2820 sep%gsp = 7.487881_dp 2821 sep%gpp = 9.551886_dp 2822 sep%gp2 = 8.128436_dp 2823 sep%hsp = 5.004267_dp 2824 sep%a = -0.013213_dp 2825 sep%b = 3.687022_dp 2826 sep%c = 2.544635_dp 2827 CASE (18) 2828 ! Argon 2829 sep%defined = .TRUE. 2830 sep%uss = -7.797931_dp 2831 sep%upp = -83.211487_dp 2832 sep%beta(0) = -8.839842_dp 2833 sep%beta(1) = -28.427303_dp 2834 sep%sto_exponents(0) = 6.000272_dp 2835 sep%sto_exponents(1) = 5.949170_dp 2836 sep%gss = 17.858776_dp 2837 sep%gsp = 4.168451_dp 2838 sep%gpp = 11.852500_dp 2839 sep%gp2 = 15.669543_dp 2840 sep%hsp = 4.574549_dp 2841 CASE (19) 2842 ! Potassium 2843 sep%defined = .TRUE. 2844 sep%uss = -3.801108_dp 2845 sep%upp = -3.339656_dp 2846 sep%beta(0) = -8.755195_dp 2847 sep%beta(1) = -1.788061_dp 2848 sep%sto_exponents(0) = 6.000478_dp 2849 sep%sto_exponents(1) = 1.127503_dp 2850 sep%gss = 3.369251_dp 2851 sep%gsp = 6.129351_dp 2852 sep%gpp = 0.999505_dp 2853 sep%gp2 = 18.999148_dp 2854 sep%hsp = 0.300325_dp 2855 sep%a = 0.157519_dp 2856 sep%b = 6.000566_dp 2857 sep%c = 2.047539_dp 2858 CASE (20) 2859 ! Calcium 2860 sep%defined = .TRUE. 2861 sep%uss = -10.770058_dp 2862 sep%upp = -9.754177_dp 2863 sep%beta(0) = -4.343881_dp 2864 sep%beta(1) = -1.296612_dp 2865 sep%sto_exponents(0) = 1.528258_dp 2866 sep%sto_exponents(1) = 2.060094_dp 2867 sep%gss = 5.725773_dp 2868 sep%gsp = 4.781065_dp 2869 sep%gpp = 7.172103_dp 2870 sep%gp2 = 7.431876_dp 2871 sep%hsp = 1.240572_dp 2872 sep%a = -0.025275_dp 2873 sep%b = 0.500017_dp 2874 sep%c = 2.329051_dp 2875 CASE (21) 2876 ! Scandium 2877 sep%defined = .TRUE. 2878 sep%uss = -15.544461_dp 2879 sep%upp = -18.646295_dp 2880 sep%udd = -16.069444_dp 2881 sep%beta(0) = -8.620944_dp 2882 sep%beta(1) = 3.075948_dp 2883 sep%beta(2) = -9.768661_dp 2884 sep%sto_exponents(0) = 1.402469_dp 2885 sep%sto_exponents(1) = 1.345196_dp 2886 sep%sto_exponents(2) = 1.859012_dp 2887 sep%zn(0) = 0.848418_dp 2888 sep%zn(1) = 2.451729_dp 2889 sep%zn(2) = 0.789372_dp 2890 sep%gss = 4.638215_dp 2891 sep%gsp = 5.739164_dp 2892 sep%gpp = 14.604872_dp 2893 sep%gp2 = 12.802595_dp 2894 sep%hsp = 0.193835_dp 2895 sep%rho = 3.173734_dp 2896 sep%f0sd = 4.798313_dp 2897 sep%g2sd = 5.380136_dp 2898 CASE (22) 2899 ! Titanium 2900 sep%defined = .TRUE. 2901 sep%uss = -25.507973_dp 2902 sep%upp = -17.260909_dp 2903 sep%udd = -23.809486_dp 2904 sep%beta(0) = 3.389142_dp 2905 sep%beta(1) = -3.355350_dp 2906 sep%beta(2) = -1.842829_dp 2907 sep%sto_exponents(0) = 5.324777_dp 2908 sep%sto_exponents(1) = 1.164068_dp 2909 sep%sto_exponents(2) = 1.418280_dp 2910 sep%zn(0) = 1.045904_dp 2911 sep%zn(1) = 1.076844_dp 2912 sep%zn(2) = 0.717945_dp 2913 sep%gss = 5.717851_dp 2914 sep%gsp = 5.800015_dp 2915 sep%gpp = 6.414726_dp 2916 sep%gp2 = 5.623133_dp 2917 sep%hsp = 1.403732_dp 2918 sep%f0sd = 6.560562_dp 2919 sep%g2sd = 3.396235_dp 2920 CASE (23) 2921 ! Vanadium 2922 sep%defined = .TRUE. 2923 sep%uss = -32.162276_dp 2924 sep%upp = -21.572501_dp 2925 sep%udd = -34.506245_dp 2926 sep%beta(0) = -1.211330_dp 2927 sep%beta(1) = 0.740746_dp 2928 sep%beta(2) = 3.153669_dp 2929 sep%sto_exponents(0) = 1.974330_dp 2930 sep%sto_exponents(1) = 1.063106_dp 2931 sep%sto_exponents(2) = 1.394806_dp 2932 sep%zn(0) = 1.094426_dp 2933 sep%zn(1) = 0.755378_dp 2934 sep%zn(2) = 1.099367_dp 2935 sep%gss = 5.983116_dp 2936 sep%gsp = 4.736769_dp 2937 sep%gpp = 4.499763_dp 2938 sep%gp2 = 3.944481_dp 2939 sep%hsp = 0.901105_dp 2940 sep%f0sd = 6.810021_dp 2941 sep%g2sd = 1.831407_dp 2942 CASE (24) 2943 ! Chromium 2944 sep%defined = .TRUE. 2945 sep%uss = -34.864339_dp 2946 sep%upp = -26.978615_dp 2947 sep%udd = -54.431036_dp 2948 sep%beta(0) = -5.122615_dp 2949 sep%beta(1) = 3.926711_dp 2950 sep%beta(2) = -4.230550_dp 2951 sep%sto_exponents(0) = 3.283460_dp 2952 sep%sto_exponents(1) = 1.029394_dp 2953 sep%sto_exponents(2) = 1.623119_dp 2954 sep%zn(0) = 1.619853_dp 2955 sep%zn(1) = 0.848266_dp 2956 sep%zn(2) = 1.405015_dp 2957 sep%gss = 8.855572_dp 2958 sep%gsp = 5.588631_dp 2959 sep%gpp = 5.053094_dp 2960 sep%gp2 = 4.429530_dp 2961 sep%hsp = 0.648039_dp 2962 sep%f0sd = 6.150136_dp 2963 sep%g2sd = 2.000300_dp 2964 CASE (25) 2965 ! Manganese 2966 sep%defined = .TRUE. 2967 sep%uss = -51.460000_dp 2968 sep%upp = -37.543990_dp 2969 sep%udd = -47.655370_dp 2970 sep%beta(0) = -4.185290_dp 2971 sep%beta(1) = -3.479630_dp 2972 sep%beta(2) = -13.473190_dp 2973 sep%sto_exponents(0) = 2.131680_dp 2974 sep%sto_exponents(1) = 1.525880_dp 2975 sep%sto_exponents(2) = 2.607800_dp 2976 sep%zn(0) = 1.132450_dp 2977 sep%zn(1) = 1.390740_dp 2978 sep%zn(2) = 0.962550_dp 2979 sep%gss = 6.190990_dp 2980 sep%gsp = 6.757427_dp 2981 sep%gpp = 8.284594_dp 2982 sep%gp2 = 7.262255_dp 2983 sep%hsp = 1.520518_dp 2984 sep%f0sd = 7.690920_dp 2985 sep%g2sd = 1.105330_dp 2986 CASE (26) 2987 ! Iron 2988 sep%defined = .TRUE. 2989 sep%uss = -70.515047_dp 2990 sep%upp = -62.963069_dp 2991 sep%udd = -103.631790_dp 2992 sep%beta(0) = 8.027621_dp 2993 sep%beta(1) = -1.125760_dp 2994 sep%beta(2) = -3.507531_dp 2995 sep%sto_exponents(0) = 1.479150_dp 2996 sep%sto_exponents(1) = 6.002246_dp 2997 sep%sto_exponents(2) = 1.080747_dp 2998 sep%zn(0) = 1.459152_dp 2999 sep%zn(1) = 1.392614_dp 3000 sep%zn(2) = 2.161909_dp 3001 sep%gss = 7.977036_dp 3002 sep%gsp = 7.786867_dp 3003 sep%gpp = 8.295758_dp 3004 sep%gp2 = 7.272041_dp 3005 sep%hsp = 1.880189_dp 3006 sep%rho = 1.272092_dp 3007 sep%f0sd = 9.300165_dp 3008 sep%g2sd = 1.601345_dp 3009 CASE (27) 3010 ! Cobalt 3011 sep%defined = .TRUE. 3012 sep%uss = -21.039413_dp 3013 sep%upp = 10.000000_dp 3014 sep%udd = -28.068971_dp 3015 sep%beta(0) = -8.992062_dp 3016 sep%beta(1) = -0.100000_dp 3017 sep%beta(2) = -2.481509_dp 3018 sep%sto_exponents(0) = 1.166613_dp 3019 sep%sto_exponents(1) = 3.000000_dp 3020 sep%sto_exponents(2) = 1.860218_dp 3021 sep%zn(0) = 0.519518_dp 3022 sep%zn(1) = 1.000000_dp 3023 sep%zn(2) = 0.352115_dp 3024 sep%gss = 2.840152_dp 3025 sep%gsp = 3.425933_dp 3026 sep%gpp = 5.956968_dp 3027 sep%gp2 = 5.221864_dp 3028 sep%hsp = 0.390087_dp 3029 sep%f0sd = 1.446283_dp 3030 sep%g2sd = 1.680225_dp 3031 CASE (28) 3032 ! Nickel 3033 sep%defined = .TRUE. 3034 sep%uss = -47.620247_dp 3035 sep%upp = -32.878408_dp 3036 sep%udd = -93.026395_dp 3037 sep%beta(0) = -9.151521_dp 3038 sep%beta(1) = -8.086696_dp 3039 sep%beta(2) = -8.655910_dp 3040 sep%sto_exponents(0) = 1.591828_dp 3041 sep%sto_exponents(1) = 2.304739_dp 3042 sep%sto_exponents(2) = 2.514761_dp 3043 sep%zn(0) = 0.746470_dp 3044 sep%zn(1) = 0.753327_dp 3045 sep%zn(2) = 1.461345_dp 3046 sep%gss = 4.080876_dp 3047 sep%gsp = 4.099452_dp 3048 sep%gpp = 4.487545_dp 3049 sep%gp2 = 3.933771_dp 3050 sep%hsp = 0.993498_dp 3051 sep%rho = 1.586979_dp 3052 sep%f0sd = 4.651664_dp 3053 sep%g2sd = 1.880502_dp 3054 CASE (29) 3055 ! Copper 3056 sep%defined = .TRUE. 3057 sep%uss = -97.002205_dp 3058 sep%upp = -1.000000_dp 3059 sep%udd = -110.442592_dp 3060 sep%beta(0) = -9.369508_dp 3061 sep%beta(1) = -0.100000_dp 3062 sep%beta(2) = -16.982092_dp 3063 sep%sto_exponents(0) = 1.669096_dp 3064 sep%sto_exponents(1) = 3.000000_dp 3065 sep%sto_exponents(2) = 2.734990_dp 3066 sep%zn(0) = 1.899598_dp 3067 sep%zn(1) = 3.000000_dp 3068 sep%zn(2) = 1.484317_dp 3069 sep%gss = 10.384910_dp 3070 sep%gsp = 12.145361_dp 3071 sep%gpp = 17.870905_dp 3072 sep%gp2 = 15.665592_dp 3073 sep%hsp = 2.037394_dp 3074 sep%f0sd = 9.848807_dp 3075 sep%g2sd = 9.847577_dp 3076 CASE (30) 3077 ! Zinc 3078 sep%defined = .TRUE. 3079 sep%uss = -18.040862_dp 3080 sep%upp = -7.834895_dp 3081 sep%beta(0) = -13.276583_dp 3082 sep%beta(1) = 1.479642_dp 3083 sep%sto_exponents(0) = 1.512875_dp 3084 sep%sto_exponents(1) = 1.789482_dp 3085 sep%gss = 8.707424_dp 3086 sep%gsp = 3.436116_dp 3087 sep%gpp = 20.000041_dp 3088 sep%gp2 = 6.782785_dp 3089 sep%hsp = 0.662036_dp 3090 CASE (31) 3091 ! Gallium 3092 sep%defined = .TRUE. 3093 sep%uss = -30.600226_dp 3094 sep%upp = -21.032425_dp 3095 sep%beta(0) = -10.808320_dp 3096 sep%beta(1) = -4.185500_dp 3097 sep%sto_exponents(0) = 2.339067_dp 3098 sep%sto_exponents(1) = 1.729592_dp 3099 sep%gss = 10.354885_dp 3100 sep%gsp = 7.993674_dp 3101 sep%gpp = 6.090184_dp 3102 sep%gp2 = 6.299226_dp 3103 sep%hsp = 1.295974_dp 3104 CASE (32) 3105 ! Germanium 3106 sep%defined = .TRUE. 3107 sep%uss = -32.747338_dp 3108 sep%upp = -24.709016_dp 3109 sep%beta(0) = -14.854297_dp 3110 sep%beta(1) = -2.591260_dp 3111 sep%sto_exponents(0) = 2.546073_dp 3112 sep%sto_exponents(1) = 1.709130_dp 3113 sep%gss = 7.518301_dp 3114 sep%gsp = 6.594443_dp 3115 sep%gpp = 6.066801_dp 3116 sep%gp2 = 5.305947_dp 3117 sep%hsp = 0.290742_dp 3118 CASE (33) 3119 ! Arsenic 3120 sep%defined = .TRUE. 3121 sep%uss = -37.956965_dp 3122 sep%upp = -38.453701_dp 3123 sep%udd = -30.282658_dp 3124 sep%beta(0) = -11.963725_dp 3125 sep%beta(1) = -7.340073_dp 3126 sep%beta(2) = 3.753005_dp 3127 sep%sto_exponents(0) = 2.926171_dp 3128 sep%sto_exponents(1) = 1.765191_dp 3129 sep%sto_exponents(2) = 1.392142_dp 3130 sep%zn(0) = 2.006543_dp 3131 sep%zn(1) = 3.316832_dp 3132 sep%zn(2) = 4.653440_dp 3133 sep%gss = 6.665030_dp 3134 sep%gsp = 6.213867_dp 3135 sep%gpp = 9.310836_dp 3136 sep%gp2 = 8.712542_dp 3137 sep%hsp = 0.280662_dp 3138 CASE (34) 3139 ! Selenium 3140 sep%defined = .TRUE. 3141 sep%uss = -32.671088_dp 3142 sep%upp = -32.522220_dp 3143 sep%beta(0) = 2.636001_dp 3144 sep%beta(1) = -9.557700_dp 3145 sep%sto_exponents(0) = 2.512366_dp 3146 sep%sto_exponents(1) = 2.007576_dp 3147 sep%gss = 5.522356_dp 3148 sep%gsp = 2.907562_dp 3149 sep%gpp = 8.042391_dp 3150 sep%gp2 = 6.735106_dp 3151 sep%hsp = 3.095789_dp 3152 CASE (35) 3153 ! Bromine 3154 sep%defined = .TRUE. 3155 sep%uss = -45.834364_dp 3156 sep%upp = -50.293675_dp 3157 sep%udd = 7.086738_dp 3158 sep%beta(0) = -32.131665_dp 3159 sep%beta(1) = -9.514484_dp 3160 sep%beta(2) = -9.839124_dp 3161 sep%sto_exponents(0) = 4.670684_dp 3162 sep%sto_exponents(1) = 2.035626_dp 3163 sep%sto_exponents(2) = 1.521031_dp 3164 sep%zn(0) = 3.094777_dp 3165 sep%zn(1) = 3.065764_dp 3166 sep%zn(2) = 2.820003_dp 3167 sep%gss = 7.616791_dp 3168 sep%gsp = 5.010425_dp 3169 sep%gpp = 9.649216_dp 3170 sep%gp2 = 8.343792_dp 3171 sep%hsp = 4.996553_dp 3172 sep%a = -0.004996_dp 3173 sep%b = 6.001292_dp 3174 sep%c = 2.895153_dp 3175 CASE (36) 3176 ! Krypton 3177 sep%defined = .TRUE. 3178 sep%uss = 8.535384_dp 3179 sep%upp = -80.484321_dp 3180 sep%beta(0) = -2.727088_dp 3181 sep%beta(1) = -16.142951_dp 3182 sep%sto_exponents(0) = 1.312248_dp 3183 sep%sto_exponents(1) = 4.491371_dp 3184 sep%gss = 19.999857_dp 3185 sep%gsp = 1.175304_dp 3186 sep%gpp = 9.174784_dp 3187 sep%gp2 = 14.926948_dp 3188 sep%hsp = 0.299867_dp 3189 CASE (37) 3190 ! Rubidium 3191 sep%defined = .TRUE. 3192 sep%uss = -3.636505_dp 3193 sep%upp = -2.500671_dp 3194 sep%beta(0) = 9.998744_dp 3195 sep%beta(1) = 1.343004_dp 3196 sep%sto_exponents(0) = 5.510145_dp 3197 sep%sto_exponents(1) = 1.335170_dp 3198 sep%gss = 6.680824_dp 3199 sep%gsp = 20.001098_dp 3200 sep%gpp = 5.068874_dp 3201 sep%gp2 = 2.747860_dp 3202 sep%hsp = 3.602834_dp 3203 CASE (38) 3204 ! Strontium 3205 sep%defined = .TRUE. 3206 sep%uss = -10.427671_dp 3207 sep%upp = -9.943751_dp 3208 sep%beta(0) = -6.253108_dp 3209 sep%beta(1) = -9.844498_dp 3210 sep%sto_exponents(0) = 2.197303_dp 3211 sep%sto_exponents(1) = 1.730137_dp 3212 sep%gss = 4.603664_dp 3213 sep%gsp = 5.716069_dp 3214 sep%gpp = 7.334620_dp 3215 sep%gp2 = 7.443088_dp 3216 sep%hsp = 0.831527_dp 3217 sep%a = -0.012948_dp 3218 sep%b = 6.000126_dp 3219 sep%c = 3.011964_dp 3220 CASE (39) 3221 ! Yttrium 3222 sep%defined = .TRUE. 3223 sep%uss = -14.247809_dp 3224 sep%upp = -14.817140_dp 3225 sep%udd = -16.394302_dp 3226 sep%beta(0) = 0.343336_dp 3227 sep%beta(1) = -3.180807_dp 3228 sep%beta(2) = -4.508957_dp 3229 sep%sto_exponents(0) = 0.593368_dp 3230 sep%sto_exponents(1) = 1.490422_dp 3231 sep%sto_exponents(2) = 1.650893_dp 3232 sep%zn(0) = 0.902611_dp 3233 sep%zn(1) = 1.484400_dp 3234 sep%zn(2) = 1.384238_dp 3235 sep%gss = 4.046733_dp 3236 sep%gsp = 4.726277_dp 3237 sep%gpp = 7.278752_dp 3238 sep%gp2 = 6.343281_dp 3239 sep%hsp = 0.679228_dp 3240 sep%rho = 2.773703_dp 3241 sep%f0sd = 4.972716_dp 3242 sep%g2sd = 5.016364_dp 3243 CASE (40) 3244 ! Zirconium 3245 sep%defined = .TRUE. 3246 sep%uss = -20.008884_dp 3247 sep%upp = -14.559692_dp 3248 sep%udd = -21.302657_dp 3249 sep%beta(0) = 9.551952_dp 3250 sep%beta(1) = -4.551915_dp 3251 sep%beta(2) = -3.213274_dp 3252 sep%sto_exponents(0) = 1.692590_dp 3253 sep%sto_exponents(1) = 1.694916_dp 3254 sep%sto_exponents(2) = 1.567392_dp 3255 sep%zn(0) = 1.189109_dp 3256 sep%zn(1) = 0.809092_dp 3257 sep%zn(2) = 1.190249_dp 3258 sep%gss = 5.331208_dp 3259 sep%gsp = 4.150579_dp 3260 sep%gpp = 3.967381_dp 3261 sep%gp2 = 3.457490_dp 3262 sep%hsp = 0.743676_dp 3263 sep%f0sd = 5.010704_dp 3264 sep%g2sd = 2.943652_dp 3265 CASE (41) 3266 ! Niobium 3267 sep%defined = .TRUE. 3268 sep%uss = -31.269298_dp 3269 sep%upp = -20.151277_dp 3270 sep%udd = -35.893116_dp 3271 sep%beta(0) = -12.045244_dp 3272 sep%beta(1) = 1.465762_dp 3273 sep%beta(2) = -5.920160_dp 3274 sep%sto_exponents(0) = 2.355562_dp 3275 sep%sto_exponents(1) = 1.386907_dp 3276 sep%sto_exponents(2) = 1.977324_dp 3277 sep%zn(0) = 1.490754_dp 3278 sep%zn(1) = 0.892760_dp 3279 sep%zn(2) = 1.443837_dp 3280 sep%gss = 6.683592_dp 3281 sep%gsp = 4.685339_dp 3282 sep%gpp = 4.377647_dp 3283 sep%gp2 = 3.815028_dp 3284 sep%hsp = 0.650679_dp 3285 sep%f0sd = 6.550674_dp 3286 sep%g2sd = 1.065577_dp 3287 CASE (42) 3288 ! Molybdenum 3289 sep%defined = .TRUE. 3290 sep%uss = -53.467728_dp 3291 sep%upp = -35.291951_dp 3292 sep%udd = -55.836977_dp 3293 sep%beta(0) = -0.189344_dp 3294 sep%beta(1) = 7.017762_dp 3295 sep%beta(2) = -10.941126_dp 3296 sep%sto_exponents(0) = 1.060429_dp 3297 sep%sto_exponents(1) = 1.350412_dp 3298 sep%sto_exponents(2) = 1.827152_dp 3299 sep%zn(0) = 1.912995_dp 3300 sep%zn(1) = 1.355055_dp 3301 sep%zn(2) = 1.876231_dp 3302 sep%gss = 8.576652_dp 3303 sep%gsp = 6.888293_dp 3304 sep%gpp = 6.644509_dp 3305 sep%gp2 = 5.790552_dp 3306 sep%hsp = 1.317368_dp 3307 sep%f0sd = 10.000608_dp 3308 sep%g2sd = 1.216752_dp 3309 CASE (43) 3310 ! Technetium 3311 sep%defined = .TRUE. 3312 sep%uss = -41.850292_dp 3313 sep%upp = -34.910293_dp 3314 sep%udd = -45.530412_dp 3315 sep%beta(0) = -2.791024_dp 3316 sep%beta(1) = -8.086697_dp 3317 sep%beta(2) = -5.724335_dp 3318 sep%sto_exponents(0) = 1.956245_dp 3319 sep%sto_exponents(1) = 6.006299_dp 3320 sep%sto_exponents(2) = 1.767360_dp 3321 sep%zn(0) = 1.411033_dp 3322 sep%zn(1) = 1.141313_dp 3323 sep%zn(2) = 1.159312_dp 3324 sep%gss = 6.326174_dp 3325 sep%gsp = 5.587138_dp 3326 sep%gpp = 5.596426_dp 3327 sep%gp2 = 4.877169_dp 3328 sep%hsp = 1.258989_dp 3329 sep%f0sd = 5.434886_dp 3330 sep%g2sd = 1.106875_dp 3331 CASE (44) 3332 ! Ruthenium 3333 sep%defined = .TRUE. 3334 sep%uss = -44.901521_dp 3335 sep%upp = -41.424409_dp 3336 sep%udd = -37.934514_dp 3337 sep%beta(0) = -12.859508_dp 3338 sep%beta(1) = -8.475518_dp 3339 sep%beta(2) = -3.830797_dp 3340 sep%sto_exponents(0) = 1.459195_dp 3341 sep%sto_exponents(1) = 5.537201_dp 3342 sep%sto_exponents(2) = 2.093164_dp 3343 sep%zn(0) = 0.984449_dp 3344 sep%zn(1) = 4.586613_dp 3345 sep%zn(2) = 0.765332_dp 3346 sep%gss = 4.413643_dp 3347 sep%gsp = 5.356996_dp 3348 sep%gpp = 22.490448_dp 3349 sep%gp2 = 19.599957_dp 3350 sep%hsp = 0.008058_dp 3351 sep%f0sd = 5.917404_dp 3352 sep%g2sd = 5.859738_dp 3353 CASE (45) 3354 ! Rhodium 3355 sep%defined = .TRUE. 3356 sep%uss = -20.513756_dp 3357 sep%upp = -40.045431_dp 3358 sep%udd = -35.818492_dp 3359 sep%beta(0) = -8.222141_dp 3360 sep%beta(1) = -15.556691_dp 3361 sep%beta(2) = -13.396182_dp 3362 sep%sto_exponents(0) = 1.324919_dp 3363 sep%sto_exponents(1) = 4.306111_dp 3364 sep%sto_exponents(2) = 2.901406_dp 3365 sep%zn(0) = 0.809923_dp 3366 sep%zn(1) = 6.898259_dp 3367 sep%zn(2) = 0.643134_dp 3368 sep%gss = 3.631179_dp 3369 sep%gsp = 4.407820_dp 3370 sep%gpp = 33.825599_dp 3371 sep%gp2 = 29.478305_dp 3372 sep%hsp = 0.000092_dp 3373 sep%f0sd = 1.775497_dp 3374 sep%g2sd = 1.851571_dp 3375 CASE (46) 3376 ! Palladium 3377 sep%defined = .TRUE. 3378 sep%uss = -76.140196_dp 3379 sep%upp = -21.073362_dp 3380 sep%udd = -85.325301_dp 3381 sep%beta(0) = -8.038245_dp 3382 sep%beta(1) = 0.740037_dp 3383 sep%beta(2) = -2.394498_dp 3384 sep%sto_exponents(0) = 1.658503_dp 3385 sep%sto_exponents(1) = 1.156718_dp 3386 sep%sto_exponents(2) = 2.219861_dp 3387 sep%zn(0) = 1.794085_dp 3388 sep%zn(1) = 6.158778_dp 3389 sep%zn(2) = 1.630913_dp 3390 sep%gss = 8.043535_dp 3391 sep%gsp = 9.755042_dp 3392 sep%gpp = 30.199556_dp 3393 sep%gp2 = 26.318284_dp 3394 sep%hsp = 0.086121_dp 3395 sep%f0sd = 8.004447_dp 3396 sep%g2sd = 2.613148_dp 3397 CASE (47) 3398 ! Silver 3399 sep%defined = .TRUE. 3400 sep%uss = -25.484137_dp 3401 sep%upp = -36.116023_dp 3402 sep%udd = -35.668272_dp 3403 sep%beta(0) = -6.129623_dp 3404 sep%beta(1) = 1.004115_dp 3405 sep%beta(2) = -69.238347_dp 3406 sep%sto_exponents(0) = 1.994004_dp 3407 sep%sto_exponents(1) = 0.681817_dp 3408 sep%sto_exponents(2) = 6.007328_dp 3409 sep%zn(0) = 0.695514_dp 3410 sep%zn(1) = 4.729949_dp 3411 sep%zn(2) = 0.506522_dp 3412 sep%gss = 3.118242_dp 3413 sep%gsp = 3.785152_dp 3414 sep%gpp = 23.193295_dp 3415 sep%gp2 = 20.212474_dp 3416 sep%hsp = 0.000432_dp 3417 sep%f0sd = 1.938327_dp 3418 sep%g2sd = 1.071901_dp 3419 CASE (48) 3420 ! Cadmium 3421 sep%defined = .TRUE. 3422 sep%uss = -14.645792_dp 3423 sep%upp = -9.318664_dp 3424 sep%beta(0) = -11.613183_dp 3425 sep%beta(1) = 1.663168_dp 3426 sep%sto_exponents(0) = 1.384108_dp 3427 sep%sto_exponents(1) = 1.957413_dp 3428 sep%gss = 6.677284_dp 3429 sep%gsp = 5.953373_dp 3430 sep%gpp = 18.729843_dp 3431 sep%gp2 = 9.917452_dp 3432 sep%hsp = 0.825192_dp 3433 CASE (49) 3434 ! Indium 3435 sep%defined = .TRUE. 3436 sep%uss = -28.339246_dp 3437 sep%upp = -23.373875_dp 3438 sep%beta(0) = -1.982376_dp 3439 sep%beta(1) = -3.330294_dp 3440 sep%sto_exponents(0) = 2.023087_dp 3441 sep%sto_exponents(1) = 2.106618_dp 3442 sep%gss = 9.906091_dp 3443 sep%gsp = 10.520060_dp 3444 sep%gpp = 4.826006_dp 3445 sep%gp2 = 7.906563_dp 3446 sep%hsp = 3.500299_dp 3447 CASE (50) 3448 ! Tin 3449 sep%defined = .TRUE. 3450 sep%uss = -29.888217_dp 3451 sep%upp = -22.156954_dp 3452 sep%beta(0) = -8.621087_dp 3453 sep%beta(1) = -4.989752_dp 3454 sep%sto_exponents(0) = 2.383941_dp 3455 sep%sto_exponents(1) = 2.057908_dp 3456 sep%gss = 8.269655_dp 3457 sep%gsp = 5.013349_dp 3458 sep%gpp = 6.584874_dp 3459 sep%gp2 = 5.855159_dp 3460 sep%hsp = 0.531212_dp 3461 sep%a = -1.004587_dp 3462 sep%b = 4.706252_dp 3463 sep%c = 1.180218_dp 3464 CASE (51) 3465 ! Antimony 3466 sep%defined = .TRUE. 3467 sep%uss = -41.688879_dp 3468 sep%upp = -39.541180_dp 3469 sep%udd = -6.581663_dp 3470 sep%beta(0) = -7.472322_dp 3471 sep%beta(1) = -5.940750_dp 3472 sep%beta(2) = -3.979108_dp 3473 sep%sto_exponents(0) = 2.391178_dp 3474 sep%sto_exponents(1) = 1.773006_dp 3475 sep%sto_exponents(2) = 2.465590_dp 3476 sep%zn(0) = 5.993591_dp 3477 sep%zn(1) = 6.145086_dp 3478 sep%zn(2) = 5.704031_dp 3479 sep%gss = 10.588832_dp 3480 sep%gsp = 7.310023_dp 3481 sep%gpp = 9.281609_dp 3482 sep%gp2 = 8.954081_dp 3483 sep%hsp = 0.779112_dp 3484 CASE (52) 3485 ! Tellurium 3486 sep%defined = .TRUE. 3487 sep%uss = -114.733316_dp 3488 sep%upp = -50.096389_dp 3489 sep%beta(0) = -70.001062_dp 3490 sep%beta(1) = -6.151642_dp 3491 sep%sto_exponents(0) = 2.769862_dp 3492 sep%sto_exponents(1) = 1.731319_dp 3493 sep%gss = 7.030626_dp 3494 sep%gsp = 12.601389_dp 3495 sep%gpp = 7.883479_dp 3496 sep%gp2 = 6.973163_dp 3497 sep%hsp = 5.000826_dp 3498 CASE (53) 3499 ! Iodine 3500 sep%defined = .TRUE. 3501 sep%uss = -59.973232_dp 3502 sep%upp = -56.459835_dp 3503 sep%udd = -28.822603_dp 3504 sep%beta(0) = -30.522481_dp 3505 sep%beta(1) = -5.942120_dp 3506 sep%beta(2) = -7.676107_dp 3507 sep%sto_exponents(0) = 4.498653_dp 3508 sep%sto_exponents(1) = 1.917072_dp 3509 sep%sto_exponents(2) = 1.875175_dp 3510 sep%zn(0) = 9.135244_dp 3511 sep%zn(1) = 6.888191_dp 3512 sep%zn(2) = 3.791523_dp 3513 sep%gss = 7.234759_dp 3514 sep%gsp = 9.154406_dp 3515 sep%gpp = 9.877466_dp 3516 sep%gp2 = 8.035916_dp 3517 sep%hsp = 5.004215_dp 3518 sep%a = -0.035519_dp 3519 sep%b = 1.744389_dp 3520 sep%c = 1.223844_dp 3521 CASE (54) 3522 ! Xenon 3523 sep%defined = .TRUE. 3524 sep%uss = -18.270227_dp 3525 sep%upp = -167.163063_dp 3526 sep%beta(0) = -3.980622_dp 3527 sep%beta(1) = -38.822792_dp 3528 sep%sto_exponents(0) = 2.759787_dp 3529 sep%sto_exponents(1) = 1.977446_dp 3530 sep%gss = 20.000252_dp 3531 sep%gsp = 4.175902_dp 3532 sep%gpp = 2.305787_dp 3533 sep%gp2 = 4.063220_dp 3534 sep%hsp = 4.418843_dp 3535 CASE (55) 3536 ! Cesium 3537 sep%defined = .TRUE. 3538 sep%uss = -3.748609_dp 3539 sep%upp = -2.348109_dp 3540 sep%beta(0) = 2.287838_dp 3541 sep%beta(1) = -5.908071_dp 3542 sep%sto_exponents(0) = 5.956008_dp 3543 sep%sto_exponents(1) = 1.619485_dp 3544 sep%gss = 6.464751_dp 3545 sep%gsp = 4.004501_dp 3546 sep%gpp = 13.775390_dp 3547 sep%gp2 = 12.912537_dp 3548 sep%hsp = 1.026928_dp 3549 CASE (56) 3550 ! Barium 3551 sep%defined = .TRUE. 3552 sep%uss = -9.306985_dp 3553 sep%upp = -8.826713_dp 3554 sep%beta(0) = 10.003125_dp 3555 sep%beta(1) = -6.335160_dp 3556 sep%sto_exponents(0) = 1.395379_dp 3557 sep%sto_exponents(1) = 1.430139_dp 3558 sep%gss = 3.600823_dp 3559 sep%gsp = 4.740579_dp 3560 sep%gpp = 3.345166_dp 3561 sep%gp2 = 3.142783_dp 3562 sep%hsp = 0.929429_dp 3563 CASE (57) 3564 ! Lanthanum 3565 sep%defined = .TRUE. 3566 sep%uss = -19.641953_dp 3567 sep%upp = -22.059431_dp 3568 sep%udd = -22.638986_dp 3569 sep%beta(0) = 0.796727_dp 3570 sep%beta(1) = -10.856056_dp 3571 sep%beta(2) = -0.484922_dp 3572 sep%sto_exponents(0) = 2.673780_dp 3573 sep%sto_exponents(1) = 1.248192_dp 3574 sep%sto_exponents(2) = 1.688562_dp 3575 sep%zn(0) = 1.617784_dp 3576 sep%zn(1) = 4.331620_dp 3577 sep%zn(2) = 2.285738_dp 3578 sep%gss = 6.154440_dp 3579 sep%gsp = 7.322704_dp 3580 sep%gpp = 18.077465_dp 3581 sep%gp2 = 15.679057_dp 3582 sep%hsp = 0.138601_dp 3583 sep%rho = 2.511701_dp 3584 sep%f0sd = 8.856858_dp 3585 sep%g2sd = 7.925585_dp 3586 CASE (58:70) 3587 CASE (71) 3588 ! Lutetium 3589 sep%defined = .TRUE. 3590 sep%uss = -15.954994_dp 3591 sep%upp = -11.606213_dp 3592 sep%udd = -13.050056_dp 3593 sep%beta(0) = -5.590778_dp 3594 sep%beta(1) = -0.937679_dp 3595 sep%beta(2) = -7.737752_dp 3596 sep%sto_exponents(0) = 5.471741_dp 3597 sep%sto_exponents(1) = 1.712296_dp 3598 sep%sto_exponents(2) = 2.225892_dp 3599 sep%zn(0) = 1.632335_dp 3600 sep%zn(1) = 4.033128_dp 3601 sep%zn(2) = 0.921999_dp 3602 sep%gss = 6.209796_dp 3603 sep%gsp = 7.379102_dp 3604 sep%gpp = 16.831746_dp 3605 sep%gp2 = 14.598613_dp 3606 sep%hsp = 0.209008_dp 3607 sep%rho = 2.743262_dp 3608 sep%f0sd = 3.924927_dp 3609 sep%g2sd = 1.000946_dp 3610 CASE (72) 3611 ! Hafnium 3612 sep%defined = .TRUE. 3613 sep%uss = -22.375140_dp 3614 sep%upp = -13.081670_dp 3615 sep%udd = -20.637741_dp 3616 sep%beta(0) = -5.366351_dp 3617 sep%beta(1) = -21.550119_dp 3618 sep%beta(2) = -3.884443_dp 3619 sep%sto_exponents(0) = 3.085344_dp 3620 sep%sto_exponents(1) = 1.575819_dp 3621 sep%sto_exponents(2) = 1.840840_dp 3622 sep%zn(0) = 0.946927_dp 3623 sep%zn(1) = 3.538911_dp 3624 sep%zn(2) = 0.940283_dp 3625 sep%gss = 3.602338_dp 3626 sep%gsp = 4.293729_dp 3627 sep%gpp = 14.769194_dp 3628 sep%gp2 = 12.809708_dp 3629 sep%hsp = 0.011028_dp 3630 sep%f0sd = 4.842900_dp 3631 sep%g2sd = 4.386101_dp 3632 CASE (73) 3633 ! Tantalum 3634 sep%defined = .TRUE. 3635 sep%uss = -39.009984_dp 3636 sep%upp = 1.163975_dp 3637 sep%udd = -43.266315_dp 3638 sep%beta(0) = -17.199605_dp 3639 sep%beta(1) = -5.818839_dp 3640 sep%beta(2) = -9.816794_dp 3641 sep%sto_exponents(0) = 4.578087_dp 3642 sep%sto_exponents(1) = 4.841244_dp 3643 sep%sto_exponents(2) = 1.838249_dp 3644 sep%zn(0) = 1.741367_dp 3645 sep%zn(1) = 3.430157_dp 3646 sep%zn(2) = 2.311198_dp 3647 sep%gss = 6.624580_dp 3648 sep%gsp = 7.805321_dp 3649 sep%gpp = 14.315323_dp 3650 sep%gp2 = 12.416054_dp 3651 sep%hsp = 0.577263_dp 3652 sep%f0sd = 8.544427_dp 3653 sep%g2sd = 2.074254_dp 3654 CASE (74) 3655 ! Tungsten 3656 sep%defined = .TRUE. 3657 sep%uss = -44.524950_dp 3658 sep%upp = -40.011500_dp 3659 sep%udd = -46.490410_dp 3660 sep%beta(0) = -16.946460_dp 3661 sep%beta(1) = 5.623170_dp 3662 sep%beta(2) = -2.947340_dp 3663 sep%sto_exponents(0) = 2.664560_dp 3664 sep%sto_exponents(1) = 1.624010_dp 3665 sep%sto_exponents(2) = 1.794400_dp 3666 sep%zn(0) = 1.498860_dp 3667 sep%zn(1) = 1.965900_dp 3668 sep%zn(2) = 1.876450_dp 3669 sep%gss = 5.702025_dp 3670 sep%gsp = 6.323145_dp 3671 sep%gpp = 8.204433_dp 3672 sep%gp2 = 7.115919_dp 3673 sep%hsp = 1.319912_dp 3674 sep%f0sd = 7.788180_dp 3675 sep%g2sd = 1.684940_dp 3676 CASE (75) 3677 ! Rhenium 3678 sep%defined = .TRUE. 3679 sep%uss = -41.291342_dp 3680 sep%upp = -35.089592_dp 3681 sep%udd = -44.178985_dp 3682 sep%beta(0) = 3.830075_dp 3683 sep%beta(1) = -1.638530_dp 3684 sep%beta(2) = -1.414411_dp 3685 sep%sto_exponents(0) = 2.411839_dp 3686 sep%sto_exponents(1) = 1.815351_dp 3687 sep%sto_exponents(2) = 2.522766_dp 3688 sep%zn(0) = 1.680823_dp 3689 sep%zn(1) = 1.331218_dp 3690 sep%zn(2) = 1.490623_dp 3691 sep%gss = 6.394256_dp 3692 sep%gsp = 5.555571_dp 3693 sep%gpp = 5.555669_dp 3694 sep%gp2 = 4.818577_dp 3695 sep%hsp = 1.220913_dp 3696 sep%f0sd = 5.442812_dp 3697 sep%g2sd = 2.376279_dp 3698 CASE (76) 3699 ! Osmium 3700 sep%defined = .TRUE. 3701 sep%uss = -26.434080_dp 3702 sep%upp = -48.739500_dp 3703 sep%udd = -55.837880_dp 3704 sep%beta(0) = -12.508730_dp 3705 sep%beta(1) = 0.846880_dp 3706 sep%beta(2) = 5.164360_dp 3707 sep%sto_exponents(0) = 3.031000_dp 3708 sep%sto_exponents(1) = 1.593960_dp 3709 sep%sto_exponents(2) = 1.775570_dp 3710 sep%zn(0) = 1.844700_dp 3711 sep%zn(1) = 1.564220_dp 3712 sep%zn(2) = 1.770010_dp 3713 sep%gss = 7.017683_dp 3714 sep%gsp = 6.384200_dp 3715 sep%gpp = 6.528073_dp 3716 sep%gp2 = 5.661968_dp 3717 sep%hsp = 1.508926_dp 3718 sep%f0sd = 2.021170_dp 3719 sep%g2sd = 1.392130_dp 3720 CASE (77) 3721 ! Iridium 3722 sep%defined = .TRUE. 3723 sep%uss = -29.703974_dp 3724 sep%upp = -38.210924_dp 3725 sep%udd = -32.538202_dp 3726 sep%beta(0) = -10.943427_dp 3727 sep%beta(1) = 2.908880_dp 3728 sep%beta(2) = -3.791731_dp 3729 sep%sto_exponents(0) = 1.500907_dp 3730 sep%sto_exponents(1) = 4.106373_dp 3731 sep%sto_exponents(2) = 2.676047_dp 3732 sep%zn(0) = 0.927246_dp 3733 sep%zn(1) = 3.191892_dp 3734 sep%zn(2) = 0.662007_dp 3735 sep%gss = 3.527467_dp 3736 sep%gsp = 4.203820_dp 3737 sep%gpp = 13.320955_dp 3738 sep%gp2 = 11.553612_dp 3739 sep%hsp = 0.018501_dp 3740 sep%f0sd = 2.627170_dp 3741 sep%g2sd = 2.996029_dp 3742 CASE (78) 3743 ! Platinum 3744 sep%defined = .TRUE. 3745 sep%uss = -73.516173_dp 3746 sep%upp = -68.320056_dp 3747 sep%udd = -76.598873_dp 3748 sep%beta(0) = 1.151418_dp 3749 sep%beta(1) = 3.298694_dp 3750 sep%beta(2) = -18.044737_dp 3751 sep%sto_exponents(0) = 2.301264_dp 3752 sep%sto_exponents(1) = 1.662404_dp 3753 sep%sto_exponents(2) = 3.168852_dp 3754 sep%zn(0) = 2.270699_dp 3755 sep%zn(1) = 1.949896_dp 3756 sep%zn(2) = 1.713856_dp 3757 sep%gss = 8.638286_dp 3758 sep%gsp = 7.922254_dp 3759 sep%gpp = 8.137643_dp 3760 sep%gp2 = 7.057990_dp 3761 sep%hsp = 1.892617_dp 3762 sep%f0sd = 7.098591_dp 3763 sep%g2sd = 4.484183_dp 3764 CASE (79) 3765 ! Gold 3766 sep%defined = .TRUE. 3767 sep%uss = -95.041846_dp 3768 sep%upp = -63.890158_dp 3769 sep%udd = -88.066087_dp 3770 sep%beta(0) = -7.479625_dp 3771 sep%beta(1) = 3.664356_dp 3772 sep%beta(2) = -61.715468_dp 3773 sep%sto_exponents(0) = 1.814169_dp 3774 sep%sto_exponents(1) = 1.618657_dp 3775 sep%sto_exponents(2) = 5.053167_dp 3776 sep%zn(0) = 2.444680_dp 3777 sep%zn(1) = 7.014990_dp 3778 sep%zn(2) = 1.777089_dp 3779 sep%gss = 9.300152_dp 3780 sep%gsp = 11.073443_dp 3781 sep%gpp = 29.276168_dp 3782 sep%gp2 = 25.391984_dp 3783 sep%hsp = 0.144384_dp 3784 sep%f0sd = 8.827257_dp 3785 sep%g2sd = 4.915625_dp 3786 CASE (80) 3787 ! Mercury 3788 sep%defined = .TRUE. 3789 sep%uss = -17.608732_dp 3790 sep%upp = -18.369417_dp 3791 sep%beta(0) = -3.045239_dp 3792 sep%beta(1) = -5.693556_dp 3793 sep%sto_exponents(0) = 2.104896_dp 3794 sep%sto_exponents(1) = 1.516293_dp 3795 sep%gss = 6.372822_dp 3796 sep%gsp = 10.143176_dp 3797 sep%gpp = 10.397393_dp 3798 sep%gp2 = 14.794056_dp 3799 sep%hsp = 0.926128_dp 3800 CASE (81) 3801 ! Thallium 3802 sep%defined = .TRUE. 3803 sep%uss = -29.518621_dp 3804 sep%upp = -29.826907_dp 3805 sep%beta(0) = -7.230170_dp 3806 sep%beta(1) = -7.575544_dp 3807 sep%sto_exponents(0) = 3.335883_dp 3808 sep%sto_exponents(1) = 1.766141_dp 3809 sep%gss = 5.015118_dp 3810 sep%gsp = 13.932049_dp 3811 sep%gpp = 10.495551_dp 3812 sep%gp2 = 10.526198_dp 3813 sep%hsp = 0.293760_dp 3814 CASE (82) 3815 ! Lead 3816 sep%defined = .TRUE. 3817 sep%uss = -35.038145_dp 3818 sep%upp = -25.413401_dp 3819 sep%beta(0) = -8.323792_dp 3820 sep%beta(1) = -2.237891_dp 3821 sep%sto_exponents(0) = 2.368901_dp 3822 sep%sto_exponents(1) = 1.685246_dp 3823 sep%gss = 5.254128_dp 3824 sep%gsp = 7.061016_dp 3825 sep%gpp = 6.818551_dp 3826 sep%gp2 = 5.603019_dp 3827 sep%hsp = 1.018819_dp 3828 sep%a = -0.239463_dp 3829 sep%b = 5.444338_dp 3830 sep%c = 1.613682_dp 3831 CASE (83) 3832 ! Bismuth 3833 sep%defined = .TRUE. 3834 sep%uss = -42.409177_dp 3835 sep%upp = -36.393746_dp 3836 sep%beta(0) = -34.951578_dp 3837 sep%beta(1) = -7.359060_dp 3838 sep%sto_exponents(0) = 3.702377_dp 3839 sep%sto_exponents(1) = 1.872327_dp 3840 sep%gss = 5.851803_dp 3841 sep%gsp = 6.790583_dp 3842 sep%gpp = 8.389442_dp 3843 sep%gp2 = 7.724219_dp 3844 sep%hsp = 0.295606_dp 3845 CASE (84:nelem) 3846 END SELECT 3847 ! Finalize parameters for the element 3848 CALL valence_electrons(sep, extended_basis_set=.TRUE.) 3849 CALL calpar(z, sep) 3850 CALL convert_param_to_cp2k(sep) 3851 CALL init_pm6_pair_params() 3852 3853 sep%aab(0:nelem) = aab_pm6(z, 0:nelem) 3854 sep%xab(0:nelem) = xab_pm6(z, 0:nelem) 3855 ! ! We seem to have also C-H as a special case 3856 ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr 3857 ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr 3858 ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr 3859 ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr 3860 ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr 3861 ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr 3862 3863 END SUBROUTINE pm6_default_parameter 3864 3865! ************************************************************************************************** 3866!> \brief Default parameter sets for semi empirical models: PM6-FM 3867!> \param sep ... 3868!> \param z ... 3869! ************************************************************************************************** 3870 SUBROUTINE pm6fm_default_parameter(sep, z) 3871 TYPE(semi_empirical_type), POINTER :: sep 3872 INTEGER :: z 3873 3874 CHARACTER(len=*), PARAMETER :: routineN = 'pm6fm_default_parameter', & 3875 routineP = moduleN//':'//routineN 3876 3877 sep%typ = do_method_pm6fm 3878 sep%name = ptable(z)%name 3879 sep%eheat = ptable(z)%heat_of_formation/kcalmol 3880 sep%z = z 3881 3882 SELECT CASE (z) 3883 CASE DEFAULT 3884 CPABORT("invalid atomic number") 3885 CASE (0) 3886 sep%defined = .TRUE. 3887 CASE (1) 3888 ! Hydrogen 3889 sep%defined = .TRUE. 3890 sep%uss = -10.709_dp 3891 sep%beta(0) = -7.7084_dp 3892 sep%sto_exponents(0) = 1.3361_dp 3893 sep%gss = 15.701_dp 3894 sep%a = 0.17697_dp 3895 sep%b = 3.9826_dp 3896 sep%c = 1.2050_dp 3897 CASE (2) 3898 ! Helium 3899 sep%defined = .TRUE. 3900 sep%uss = -31.770969_dp 3901 sep%upp = -5.856352_dp 3902 sep%beta(0) = -58.903774_dp 3903 sep%beta(1) = -37.039974_dp 3904 sep%sto_exponents(0) = 3.313204_dp 3905 sep%sto_exponents(1) = 3.657133_dp 3906 sep%gss = 9.445299_dp 3907 sep%gsp = 11.201419_dp 3908 sep%gpp = 9.214548_dp 3909 sep%gp2 = 13.046115_dp 3910 sep%hsp = 0.299954_dp 3911 CASE (3) 3912 ! Lithium 3913 sep%defined = .TRUE. 3914 sep%uss = -4.709912_dp 3915 sep%upp = -2.722581_dp 3916 sep%beta(0) = -2.283946_dp 3917 sep%beta(1) = -7.535573_dp 3918 sep%sto_exponents(0) = 0.981041_dp 3919 sep%sto_exponents(1) = 2.953445_dp 3920 sep%gss = 11.035907_dp 3921 sep%gsp = 19.998647_dp 3922 sep%gpp = 11.543650_dp 3923 sep%gp2 = 9.059036_dp 3924 sep%hsp = 1.641886_dp 3925 CASE (4) 3926 ! Beryllium 3927 sep%defined = .TRUE. 3928 sep%uss = -16.360315_dp 3929 sep%upp = -16.339216_dp 3930 sep%beta(0) = -3.199549_dp 3931 sep%beta(1) = -4.451920_dp 3932 sep%sto_exponents(0) = 1.212539_dp 3933 sep%sto_exponents(1) = 1.276487_dp 3934 sep%gss = 7.552804_dp 3935 sep%gsp = 10.203146_dp 3936 sep%gpp = 12.862153_dp 3937 sep%gp2 = 13.602858_dp 3938 sep%hsp = 1.501452_dp 3939 sep%a = 0.164180_dp 3940 sep%b = 1.704828_dp 3941 sep%c = 1.785591_dp 3942 CASE (5) 3943 ! Boron 3944 sep%defined = .TRUE. 3945 sep%uss = -25.967679_dp 3946 sep%upp = -19.115864_dp 3947 sep%beta(0) = -4.959706_dp 3948 sep%beta(1) = -4.656753_dp 3949 sep%sto_exponents(0) = 1.634174_dp 3950 sep%sto_exponents(1) = 1.479195_dp 3951 sep%gss = 8.179341_dp 3952 sep%gsp = 7.294021_dp 3953 sep%gpp = 7.829395_dp 3954 sep%gp2 = 6.401072_dp 3955 sep%hsp = 1.252845_dp 3956 CASE (6) 3957 ! Carbon 3958 sep%defined = .TRUE. 3959 sep%uss = -51.089653_dp 3960 sep%upp = -39.937920_dp 3961 sep%beta(0) = -15.385236_dp 3962 sep%beta(1) = -7.471929_dp 3963 sep%sto_exponents(0) = 2.047558_dp 3964 sep%sto_exponents(1) = 1.702841_dp 3965 sep%gss = 13.335519_dp 3966 sep%gsp = 11.528134_dp 3967 sep%gpp = 10.778326_dp 3968 sep%gp2 = 9.486212_dp 3969 sep%hsp = 0.717322_dp 3970 sep%a = 0.046302_dp 3971 sep%b = 2.100206_dp 3972 sep%c = 1.333959_dp 3973 CASE (7) 3974 ! Nitrogen 3975 sep%defined = .TRUE. 3976 sep%uss = -57.784823_dp 3977 sep%upp = -49.893036_dp 3978 sep%beta(0) = -17.979377_dp 3979 sep%beta(1) = -15.055017_dp 3980 sep%sto_exponents(0) = 2.380406_dp 3981 sep%sto_exponents(1) = 1.999246_dp 3982 sep%gss = 12.357026_dp 3983 sep%gsp = 9.636190_dp 3984 sep%gpp = 12.570756_dp 3985 sep%gp2 = 10.576425_dp 3986 sep%hsp = 2.871545_dp 3987 sep%a = -0.001436_dp 3988 sep%b = 0.495196_dp 3989 sep%c = 1.704857_dp 3990 CASE (8) 3991 ! Oxygen 3992 sep%defined = .TRUE. 3993 sep%uss = -67.069_dp 3994 sep%upp = -63.489_dp 3995 sep%beta(0) = -52.252_dp 3996 sep%beta(1) = -21.553_dp 3997 sep%sto_exponents(0) = 4.5999_dp 3998 sep%sto_exponents(1) = 1.8675_dp 3999 sep%gss = 12.865_dp 4000 sep%gsp = 9.5353_dp 4001 sep%gpp = 12.516_dp 4002 sep%gp2 = 11.052_dp 4003 sep%hsp = 3.6867_dp 4004 sep%a = 0.027321_dp 4005 sep%b = 4.3324_dp 4006 sep%c = 1.6071_dp 4007 CASE (9) 4008 ! Fluorine 4009 sep%defined = .TRUE. 4010 sep%uss = -140.225626_dp 4011 sep%upp = -98.778044_dp 4012 sep%beta(0) = -69.922593_dp 4013 sep%beta(1) = -30.448165_dp 4014 sep%sto_exponents(0) = 6.043849_dp 4015 sep%sto_exponents(1) = 2.906722_dp 4016 sep%gss = 12.446818_dp 4017 sep%gsp = 18.496082_dp 4018 sep%gpp = 8.417366_dp 4019 sep%gp2 = 12.179816_dp 4020 sep%hsp = 2.604382_dp 4021 sep%a = -0.010792_dp 4022 sep%b = 6.004648_dp 4023 sep%c = 1.847724_dp 4024 CASE (10) 4025 ! Neon 4026 sep%defined = .TRUE. 4027 sep%uss = -2.978729_dp 4028 sep%upp = -85.441118_dp 4029 sep%beta(0) = -69.793475_dp 4030 sep%beta(1) = -33.261962_dp 4031 sep%sto_exponents(0) = 6.000148_dp 4032 sep%sto_exponents(1) = 3.834528_dp 4033 sep%gss = 19.999574_dp 4034 sep%gsp = 16.896951_dp 4035 sep%gpp = 8.963560_dp 4036 sep%gp2 = 16.027799_dp 4037 sep%hsp = 1.779280_dp 4038 CASE (11) 4039 ! Sodium 4040 sep%defined = .TRUE. 4041 sep%uss = -4.537153_dp 4042 sep%upp = -2.433015_dp 4043 sep%beta(0) = 0.244853_dp 4044 sep%beta(1) = 0.491998_dp 4045 sep%sto_exponents(0) = 0.686327_dp 4046 sep%sto_exponents(1) = 0.950068_dp 4047 sep%gss = 4.059972_dp 4048 sep%gsp = 7.061183_dp 4049 sep%gpp = 9.283540_dp 4050 sep%gp2 = 17.034978_dp 4051 sep%hsp = 0.640715_dp 4052 sep%a = -1.026036_dp 4053 sep%b = 2.014506_dp 4054 sep%c = 1.271202_dp 4055 CASE (12) 4056 ! Magnesium 4057 sep%defined = .TRUE. 4058 sep%uss = -14.574226_dp 4059 sep%upp = -7.583850_dp 4060 sep%beta(0) = -9.604932_dp 4061 sep%beta(1) = 3.416908_dp 4062 sep%sto_exponents(0) = 1.310830_dp 4063 sep%sto_exponents(1) = 1.388897_dp 4064 sep%gss = 7.115328_dp 4065 sep%gsp = 3.253024_dp 4066 sep%gpp = 4.737311_dp 4067 sep%gp2 = 8.428485_dp 4068 sep%hsp = 0.877379_dp 4069 CASE (13) 4070 ! Aluminium 4071 sep%defined = .TRUE. 4072 sep%uss = -24.546778_dp 4073 sep%upp = -20.104434_dp 4074 sep%udd = 8.004394_dp 4075 sep%beta(0) = -18.375229_dp 4076 sep%beta(1) = -9.382700_dp 4077 sep%beta(2) = -20.840474_dp 4078 sep%sto_exponents(0) = 2.364264_dp 4079 sep%sto_exponents(1) = 1.749102_dp 4080 sep%sto_exponents(2) = 1.269384_dp 4081 sep%zn(0) = 4.742341_dp 4082 sep%zn(1) = 4.669626_dp 4083 sep%zn(2) = 7.131138_dp 4084 sep%gss = 6.652155_dp 4085 sep%gsp = 7.459435_dp 4086 sep%gpp = 7.668857_dp 4087 sep%gp2 = 6.673299_dp 4088 sep%hsp = 0.435060_dp 4089 sep%a = 1.002222_dp 4090 sep%b = 1.517400_dp 4091 sep%c = 0.659101_dp 4092 CASE (14) 4093 ! Silicon 4094 sep%defined = .TRUE. 4095 sep%uss = -27.358058_dp 4096 sep%upp = -20.490578_dp 4097 sep%udd = -22.751900_dp 4098 sep%beta(0) = -8.686909_dp 4099 sep%beta(1) = -1.856482_dp 4100 sep%beta(2) = -6.360627_dp 4101 sep%sto_exponents(0) = 1.752741_dp 4102 sep%sto_exponents(1) = 1.198413_dp 4103 sep%sto_exponents(2) = 2.128593_dp 4104 sep%zn(0) = 8.388111_dp 4105 sep%zn(1) = 1.843048_dp 4106 sep%zn(2) = 0.708600_dp 4107 sep%gss = 5.194805_dp 4108 sep%gsp = 5.090534_dp 4109 sep%gpp = 5.185150_dp 4110 sep%gp2 = 4.769775_dp 4111 sep%hsp = 1.425012_dp 4112 sep%a = 0.208571_dp 4113 sep%b = 6.000483_dp 4114 sep%c = 1.185245_dp 4115 CASE (15) 4116 ! Phosphorus 4117 sep%defined = .TRUE. 4118 sep%uss = -48.729905_dp 4119 sep%upp = -40.354689_dp 4120 sep%udd = -7.349246_dp 4121 sep%beta(0) = -14.583780_dp 4122 sep%beta(1) = -11.744725_dp 4123 sep%beta(2) = -20.099893_dp 4124 sep%sto_exponents(0) = 2.158033_dp 4125 sep%sto_exponents(1) = 1.805343_dp 4126 sep%sto_exponents(2) = 1.230358_dp 4127 sep%zn(0) = 6.042706_dp 4128 sep%zn(1) = 2.376473_dp 4129 sep%zn(2) = 7.147750_dp 4130 sep%gss = 8.758856_dp 4131 sep%gsp = 8.483679_dp 4132 sep%gpp = 8.662754_dp 4133 sep%gp2 = 7.734264_dp 4134 sep%hsp = 0.871681_dp 4135 sep%a = -0.034320_dp 4136 sep%b = 6.001394_dp 4137 sep%c = 2.296737_dp 4138 CASE (16) 4139 ! Sulfur 4140 sep%defined = .TRUE. 4141 sep%uss = -47.530706_dp 4142 sep%upp = -39.191045_dp 4143 sep%udd = -46.306944_dp 4144 sep%beta(0) = -13.827440_dp 4145 sep%beta(1) = -7.664613_dp 4146 sep%beta(2) = -9.986172_dp 4147 sep%sto_exponents(0) = 2.192844_dp 4148 sep%sto_exponents(1) = 1.841078_dp 4149 sep%sto_exponents(2) = 3.109401_dp 4150 sep%zn(0) = 0.479722_dp 4151 sep%zn(1) = 1.015507_dp 4152 sep%zn(2) = 4.317470_dp 4153 sep%gss = 9.170350_dp 4154 sep%gsp = 5.944296_dp 4155 sep%gpp = 8.165473_dp 4156 sep%gp2 = 7.301878_dp 4157 sep%hsp = 5.005404_dp 4158 sep%a = -0.036928_dp 4159 sep%b = 1.795067_dp 4160 sep%c = 2.082618_dp 4161 CASE (17) 4162 ! Chlorine 4163 sep%defined = .TRUE. 4164 sep%uss = -61.389930_dp 4165 sep%upp = -54.482801_dp 4166 sep%udd = -38.258155_dp 4167 sep%beta(0) = -2.367988_dp 4168 sep%beta(1) = -13.802139_dp 4169 sep%beta(2) = -4.037751_dp 4170 sep%sto_exponents(0) = 2.637050_dp 4171 sep%sto_exponents(1) = 2.118146_dp 4172 sep%sto_exponents(2) = 1.324033_dp 4173 sep%zn(0) = 0.956297_dp 4174 sep%zn(1) = 2.464067_dp 4175 sep%zn(2) = 6.410325_dp 4176 sep%gss = 11.142654_dp 4177 sep%gsp = 7.487881_dp 4178 sep%gpp = 9.551886_dp 4179 sep%gp2 = 8.128436_dp 4180 sep%hsp = 5.004267_dp 4181 sep%a = -0.013213_dp 4182 sep%b = 3.687022_dp 4183 sep%c = 2.544635_dp 4184 CASE (18) 4185 ! Argon 4186 sep%defined = .TRUE. 4187 sep%uss = -7.797931_dp 4188 sep%upp = -83.211487_dp 4189 sep%beta(0) = -8.839842_dp 4190 sep%beta(1) = -28.427303_dp 4191 sep%sto_exponents(0) = 6.000272_dp 4192 sep%sto_exponents(1) = 5.949170_dp 4193 sep%gss = 17.858776_dp 4194 sep%gsp = 4.168451_dp 4195 sep%gpp = 11.852500_dp 4196 sep%gp2 = 15.669543_dp 4197 sep%hsp = 4.574549_dp 4198 CASE (19) 4199 ! Potassium 4200 sep%defined = .TRUE. 4201 sep%uss = -3.801108_dp 4202 sep%upp = -3.339656_dp 4203 sep%beta(0) = -8.755195_dp 4204 sep%beta(1) = -1.788061_dp 4205 sep%sto_exponents(0) = 6.000478_dp 4206 sep%sto_exponents(1) = 1.127503_dp 4207 sep%gss = 3.369251_dp 4208 sep%gsp = 6.129351_dp 4209 sep%gpp = 0.999505_dp 4210 sep%gp2 = 18.999148_dp 4211 sep%hsp = 0.300325_dp 4212 sep%a = 0.157519_dp 4213 sep%b = 6.000566_dp 4214 sep%c = 2.047539_dp 4215 CASE (20) 4216 ! Calcium 4217 sep%defined = .TRUE. 4218 sep%uss = -10.770058_dp 4219 sep%upp = -9.754177_dp 4220 sep%beta(0) = -4.343881_dp 4221 sep%beta(1) = -1.296612_dp 4222 sep%sto_exponents(0) = 1.528258_dp 4223 sep%sto_exponents(1) = 2.060094_dp 4224 sep%gss = 5.725773_dp 4225 sep%gsp = 4.781065_dp 4226 sep%gpp = 7.172103_dp 4227 sep%gp2 = 7.431876_dp 4228 sep%hsp = 1.240572_dp 4229 sep%a = -0.025275_dp 4230 sep%b = 0.500017_dp 4231 sep%c = 2.329051_dp 4232 CASE (21) 4233 ! Scandium 4234 sep%defined = .TRUE. 4235 sep%uss = -15.544461_dp 4236 sep%upp = -18.646295_dp 4237 sep%udd = -16.069444_dp 4238 sep%beta(0) = -8.620944_dp 4239 sep%beta(1) = 3.075948_dp 4240 sep%beta(2) = -9.768661_dp 4241 sep%sto_exponents(0) = 1.402469_dp 4242 sep%sto_exponents(1) = 1.345196_dp 4243 sep%sto_exponents(2) = 1.859012_dp 4244 sep%zn(0) = 0.848418_dp 4245 sep%zn(1) = 2.451729_dp 4246 sep%zn(2) = 0.789372_dp 4247 sep%gss = 4.638215_dp 4248 sep%gsp = 5.739164_dp 4249 sep%gpp = 14.604872_dp 4250 sep%gp2 = 12.802595_dp 4251 sep%hsp = 0.193835_dp 4252 sep%rho = 3.173734_dp 4253 sep%f0sd = 4.798313_dp 4254 sep%g2sd = 5.380136_dp 4255 CASE (22) 4256 ! Titanium 4257 sep%defined = .TRUE. 4258 sep%uss = -25.507973_dp 4259 sep%upp = -17.260909_dp 4260 sep%udd = -23.809486_dp 4261 sep%beta(0) = 3.389142_dp 4262 sep%beta(1) = -3.355350_dp 4263 sep%beta(2) = -1.842829_dp 4264 sep%sto_exponents(0) = 5.324777_dp 4265 sep%sto_exponents(1) = 1.164068_dp 4266 sep%sto_exponents(2) = 1.418280_dp 4267 sep%zn(0) = 1.045904_dp 4268 sep%zn(1) = 1.076844_dp 4269 sep%zn(2) = 0.717945_dp 4270 sep%gss = 5.717851_dp 4271 sep%gsp = 5.800015_dp 4272 sep%gpp = 6.414726_dp 4273 sep%gp2 = 5.623133_dp 4274 sep%hsp = 1.403732_dp 4275 sep%f0sd = 6.560562_dp 4276 sep%g2sd = 3.396235_dp 4277 CASE (23) 4278 ! Vanadium 4279 sep%defined = .TRUE. 4280 sep%uss = -32.162276_dp 4281 sep%upp = -21.572501_dp 4282 sep%udd = -34.506245_dp 4283 sep%beta(0) = -1.211330_dp 4284 sep%beta(1) = 0.740746_dp 4285 sep%beta(2) = 3.153669_dp 4286 sep%sto_exponents(0) = 1.974330_dp 4287 sep%sto_exponents(1) = 1.063106_dp 4288 sep%sto_exponents(2) = 1.394806_dp 4289 sep%zn(0) = 1.094426_dp 4290 sep%zn(1) = 0.755378_dp 4291 sep%zn(2) = 1.099367_dp 4292 sep%gss = 5.983116_dp 4293 sep%gsp = 4.736769_dp 4294 sep%gpp = 4.499763_dp 4295 sep%gp2 = 3.944481_dp 4296 sep%hsp = 0.901105_dp 4297 sep%f0sd = 6.810021_dp 4298 sep%g2sd = 1.831407_dp 4299 CASE (24) 4300 ! Chromium 4301 sep%defined = .TRUE. 4302 sep%uss = -34.864339_dp 4303 sep%upp = -26.978615_dp 4304 sep%udd = -54.431036_dp 4305 sep%beta(0) = -5.122615_dp 4306 sep%beta(1) = 3.926711_dp 4307 sep%beta(2) = -4.230550_dp 4308 sep%sto_exponents(0) = 3.283460_dp 4309 sep%sto_exponents(1) = 1.029394_dp 4310 sep%sto_exponents(2) = 1.623119_dp 4311 sep%zn(0) = 1.619853_dp 4312 sep%zn(1) = 0.848266_dp 4313 sep%zn(2) = 1.405015_dp 4314 sep%gss = 8.855572_dp 4315 sep%gsp = 5.588631_dp 4316 sep%gpp = 5.053094_dp 4317 sep%gp2 = 4.429530_dp 4318 sep%hsp = 0.648039_dp 4319 sep%f0sd = 6.150136_dp 4320 sep%g2sd = 2.000300_dp 4321 CASE (25) 4322 ! Manganese 4323 sep%defined = .TRUE. 4324 sep%uss = -51.460000_dp 4325 sep%upp = -37.543990_dp 4326 sep%udd = -47.655370_dp 4327 sep%beta(0) = -4.185290_dp 4328 sep%beta(1) = -3.479630_dp 4329 sep%beta(2) = -13.473190_dp 4330 sep%sto_exponents(0) = 2.131680_dp 4331 sep%sto_exponents(1) = 1.525880_dp 4332 sep%sto_exponents(2) = 2.607800_dp 4333 sep%zn(0) = 1.132450_dp 4334 sep%zn(1) = 1.390740_dp 4335 sep%zn(2) = 0.962550_dp 4336 sep%gss = 6.190990_dp 4337 sep%gsp = 6.757427_dp 4338 sep%gpp = 8.284594_dp 4339 sep%gp2 = 7.262255_dp 4340 sep%hsp = 1.520518_dp 4341 sep%f0sd = 7.690920_dp 4342 sep%g2sd = 1.105330_dp 4343 CASE (26) 4344 ! Iron 4345 sep%defined = .TRUE. 4346 sep%uss = -70.515047_dp 4347 sep%upp = -62.963069_dp 4348 sep%udd = -103.631790_dp 4349 sep%beta(0) = 8.027621_dp 4350 sep%beta(1) = -1.125760_dp 4351 sep%beta(2) = -3.507531_dp 4352 sep%sto_exponents(0) = 1.479150_dp 4353 sep%sto_exponents(1) = 6.002246_dp 4354 sep%sto_exponents(2) = 1.080747_dp 4355 sep%zn(0) = 1.459152_dp 4356 sep%zn(1) = 1.392614_dp 4357 sep%zn(2) = 2.161909_dp 4358 sep%gss = 7.977036_dp 4359 sep%gsp = 7.786867_dp 4360 sep%gpp = 8.295758_dp 4361 sep%gp2 = 7.272041_dp 4362 sep%hsp = 1.880189_dp 4363 sep%rho = 1.272092_dp 4364 sep%f0sd = 9.300165_dp 4365 sep%g2sd = 1.601345_dp 4366 CASE (27) 4367 ! Cobalt 4368 sep%defined = .TRUE. 4369 sep%uss = -21.039413_dp 4370 sep%upp = 10.000000_dp 4371 sep%udd = -28.068971_dp 4372 sep%beta(0) = -8.992062_dp 4373 sep%beta(1) = -0.100000_dp 4374 sep%beta(2) = -2.481509_dp 4375 sep%sto_exponents(0) = 1.166613_dp 4376 sep%sto_exponents(1) = 3.000000_dp 4377 sep%sto_exponents(2) = 1.860218_dp 4378 sep%zn(0) = 0.519518_dp 4379 sep%zn(1) = 1.000000_dp 4380 sep%zn(2) = 0.352115_dp 4381 sep%gss = 2.840152_dp 4382 sep%gsp = 3.425933_dp 4383 sep%gpp = 5.956968_dp 4384 sep%gp2 = 5.221864_dp 4385 sep%hsp = 0.390087_dp 4386 sep%f0sd = 1.446283_dp 4387 sep%g2sd = 1.680225_dp 4388 CASE (28) 4389 ! Nickel 4390 sep%defined = .TRUE. 4391 sep%uss = -47.620247_dp 4392 sep%upp = -32.878408_dp 4393 sep%udd = -93.026395_dp 4394 sep%beta(0) = -9.151521_dp 4395 sep%beta(1) = -8.086696_dp 4396 sep%beta(2) = -8.655910_dp 4397 sep%sto_exponents(0) = 1.591828_dp 4398 sep%sto_exponents(1) = 2.304739_dp 4399 sep%sto_exponents(2) = 2.514761_dp 4400 sep%zn(0) = 0.746470_dp 4401 sep%zn(1) = 0.753327_dp 4402 sep%zn(2) = 1.461345_dp 4403 sep%gss = 4.080876_dp 4404 sep%gsp = 4.099452_dp 4405 sep%gpp = 4.487545_dp 4406 sep%gp2 = 3.933771_dp 4407 sep%hsp = 0.993498_dp 4408 sep%rho = 1.586979_dp 4409 sep%f0sd = 4.651664_dp 4410 sep%g2sd = 1.880502_dp 4411 CASE (29) 4412 ! Copper 4413 sep%defined = .TRUE. 4414 sep%uss = -97.002205_dp 4415 sep%upp = -1.000000_dp 4416 sep%udd = -110.442592_dp 4417 sep%beta(0) = -9.369508_dp 4418 sep%beta(1) = -0.100000_dp 4419 sep%beta(2) = -16.982092_dp 4420 sep%sto_exponents(0) = 1.669096_dp 4421 sep%sto_exponents(1) = 3.000000_dp 4422 sep%sto_exponents(2) = 2.734990_dp 4423 sep%zn(0) = 1.899598_dp 4424 sep%zn(1) = 3.000000_dp 4425 sep%zn(2) = 1.484317_dp 4426 sep%gss = 10.384910_dp 4427 sep%gsp = 12.145361_dp 4428 sep%gpp = 17.870905_dp 4429 sep%gp2 = 15.665592_dp 4430 sep%hsp = 2.037394_dp 4431 sep%f0sd = 9.848807_dp 4432 sep%g2sd = 9.847577_dp 4433 CASE (30) 4434 ! Zinc 4435 sep%defined = .TRUE. 4436 sep%uss = -18.040862_dp 4437 sep%upp = -7.834895_dp 4438 sep%beta(0) = -13.276583_dp 4439 sep%beta(1) = 1.479642_dp 4440 sep%sto_exponents(0) = 1.512875_dp 4441 sep%sto_exponents(1) = 1.789482_dp 4442 sep%gss = 8.707424_dp 4443 sep%gsp = 3.436116_dp 4444 sep%gpp = 20.000041_dp 4445 sep%gp2 = 6.782785_dp 4446 sep%hsp = 0.662036_dp 4447 CASE (31) 4448 ! Gallium 4449 sep%defined = .TRUE. 4450 sep%uss = -30.600226_dp 4451 sep%upp = -21.032425_dp 4452 sep%beta(0) = -10.808320_dp 4453 sep%beta(1) = -4.185500_dp 4454 sep%sto_exponents(0) = 2.339067_dp 4455 sep%sto_exponents(1) = 1.729592_dp 4456 sep%gss = 10.354885_dp 4457 sep%gsp = 7.993674_dp 4458 sep%gpp = 6.090184_dp 4459 sep%gp2 = 6.299226_dp 4460 sep%hsp = 1.295974_dp 4461 CASE (32) 4462 ! Germanium 4463 sep%defined = .TRUE. 4464 sep%uss = -32.747338_dp 4465 sep%upp = -24.709016_dp 4466 sep%beta(0) = -14.854297_dp 4467 sep%beta(1) = -2.591260_dp 4468 sep%sto_exponents(0) = 2.546073_dp 4469 sep%sto_exponents(1) = 1.709130_dp 4470 sep%gss = 7.518301_dp 4471 sep%gsp = 6.594443_dp 4472 sep%gpp = 6.066801_dp 4473 sep%gp2 = 5.305947_dp 4474 sep%hsp = 0.290742_dp 4475 CASE (33) 4476 ! Arsenic 4477 sep%defined = .TRUE. 4478 sep%uss = -37.956965_dp 4479 sep%upp = -38.453701_dp 4480 sep%udd = -30.282658_dp 4481 sep%beta(0) = -11.963725_dp 4482 sep%beta(1) = -7.340073_dp 4483 sep%beta(2) = 3.753005_dp 4484 sep%sto_exponents(0) = 2.926171_dp 4485 sep%sto_exponents(1) = 1.765191_dp 4486 sep%sto_exponents(2) = 1.392142_dp 4487 sep%zn(0) = 2.006543_dp 4488 sep%zn(1) = 3.316832_dp 4489 sep%zn(2) = 4.653440_dp 4490 sep%gss = 6.665030_dp 4491 sep%gsp = 6.213867_dp 4492 sep%gpp = 9.310836_dp 4493 sep%gp2 = 8.712542_dp 4494 sep%hsp = 0.280662_dp 4495 CASE (34) 4496 ! Selenium 4497 sep%defined = .TRUE. 4498 sep%uss = -32.671088_dp 4499 sep%upp = -32.522220_dp 4500 sep%beta(0) = 2.636001_dp 4501 sep%beta(1) = -9.557700_dp 4502 sep%sto_exponents(0) = 2.512366_dp 4503 sep%sto_exponents(1) = 2.007576_dp 4504 sep%gss = 5.522356_dp 4505 sep%gsp = 2.907562_dp 4506 sep%gpp = 8.042391_dp 4507 sep%gp2 = 6.735106_dp 4508 sep%hsp = 3.095789_dp 4509 CASE (35) 4510 ! Bromine 4511 sep%defined = .TRUE. 4512 sep%uss = -45.834364_dp 4513 sep%upp = -50.293675_dp 4514 sep%udd = 7.086738_dp 4515 sep%beta(0) = -32.131665_dp 4516 sep%beta(1) = -9.514484_dp 4517 sep%beta(2) = -9.839124_dp 4518 sep%sto_exponents(0) = 4.670684_dp 4519 sep%sto_exponents(1) = 2.035626_dp 4520 sep%sto_exponents(2) = 1.521031_dp 4521 sep%zn(0) = 3.094777_dp 4522 sep%zn(1) = 3.065764_dp 4523 sep%zn(2) = 2.820003_dp 4524 sep%gss = 7.616791_dp 4525 sep%gsp = 5.010425_dp 4526 sep%gpp = 9.649216_dp 4527 sep%gp2 = 8.343792_dp 4528 sep%hsp = 4.996553_dp 4529 sep%a = -0.004996_dp 4530 sep%b = 6.001292_dp 4531 sep%c = 2.895153_dp 4532 CASE (36) 4533 ! Krypton 4534 sep%defined = .TRUE. 4535 sep%uss = 8.535384_dp 4536 sep%upp = -80.484321_dp 4537 sep%beta(0) = -2.727088_dp 4538 sep%beta(1) = -16.142951_dp 4539 sep%sto_exponents(0) = 1.312248_dp 4540 sep%sto_exponents(1) = 4.491371_dp 4541 sep%gss = 19.999857_dp 4542 sep%gsp = 1.175304_dp 4543 sep%gpp = 9.174784_dp 4544 sep%gp2 = 14.926948_dp 4545 sep%hsp = 0.299867_dp 4546 CASE (37) 4547 ! Rubidium 4548 sep%defined = .TRUE. 4549 sep%uss = -3.636505_dp 4550 sep%upp = -2.500671_dp 4551 sep%beta(0) = 9.998744_dp 4552 sep%beta(1) = 1.343004_dp 4553 sep%sto_exponents(0) = 5.510145_dp 4554 sep%sto_exponents(1) = 1.335170_dp 4555 sep%gss = 6.680824_dp 4556 sep%gsp = 20.001098_dp 4557 sep%gpp = 5.068874_dp 4558 sep%gp2 = 2.747860_dp 4559 sep%hsp = 3.602834_dp 4560 CASE (38) 4561 ! Strontium 4562 sep%defined = .TRUE. 4563 sep%uss = -10.427671_dp 4564 sep%upp = -9.943751_dp 4565 sep%beta(0) = -6.253108_dp 4566 sep%beta(1) = -9.844498_dp 4567 sep%sto_exponents(0) = 2.197303_dp 4568 sep%sto_exponents(1) = 1.730137_dp 4569 sep%gss = 4.603664_dp 4570 sep%gsp = 5.716069_dp 4571 sep%gpp = 7.334620_dp 4572 sep%gp2 = 7.443088_dp 4573 sep%hsp = 0.831527_dp 4574 sep%a = -0.012948_dp 4575 sep%b = 6.000126_dp 4576 sep%c = 3.011964_dp 4577 CASE (39) 4578 ! Yttrium 4579 sep%defined = .TRUE. 4580 sep%uss = -14.247809_dp 4581 sep%upp = -14.817140_dp 4582 sep%udd = -16.394302_dp 4583 sep%beta(0) = 0.343336_dp 4584 sep%beta(1) = -3.180807_dp 4585 sep%beta(2) = -4.508957_dp 4586 sep%sto_exponents(0) = 0.593368_dp 4587 sep%sto_exponents(1) = 1.490422_dp 4588 sep%sto_exponents(2) = 1.650893_dp 4589 sep%zn(0) = 0.902611_dp 4590 sep%zn(1) = 1.484400_dp 4591 sep%zn(2) = 1.384238_dp 4592 sep%gss = 4.046733_dp 4593 sep%gsp = 4.726277_dp 4594 sep%gpp = 7.278752_dp 4595 sep%gp2 = 6.343281_dp 4596 sep%hsp = 0.679228_dp 4597 sep%rho = 2.773703_dp 4598 sep%f0sd = 4.972716_dp 4599 sep%g2sd = 5.016364_dp 4600 CASE (40) 4601 ! Zirconium 4602 sep%defined = .TRUE. 4603 sep%uss = -20.008884_dp 4604 sep%upp = -14.559692_dp 4605 sep%udd = -21.302657_dp 4606 sep%beta(0) = 9.551952_dp 4607 sep%beta(1) = -4.551915_dp 4608 sep%beta(2) = -3.213274_dp 4609 sep%sto_exponents(0) = 1.692590_dp 4610 sep%sto_exponents(1) = 1.694916_dp 4611 sep%sto_exponents(2) = 1.567392_dp 4612 sep%zn(0) = 1.189109_dp 4613 sep%zn(1) = 0.809092_dp 4614 sep%zn(2) = 1.190249_dp 4615 sep%gss = 5.331208_dp 4616 sep%gsp = 4.150579_dp 4617 sep%gpp = 3.967381_dp 4618 sep%gp2 = 3.457490_dp 4619 sep%hsp = 0.743676_dp 4620 sep%f0sd = 5.010704_dp 4621 sep%g2sd = 2.943652_dp 4622 CASE (41) 4623 ! Niobium 4624 sep%defined = .TRUE. 4625 sep%uss = -31.269298_dp 4626 sep%upp = -20.151277_dp 4627 sep%udd = -35.893116_dp 4628 sep%beta(0) = -12.045244_dp 4629 sep%beta(1) = 1.465762_dp 4630 sep%beta(2) = -5.920160_dp 4631 sep%sto_exponents(0) = 2.355562_dp 4632 sep%sto_exponents(1) = 1.386907_dp 4633 sep%sto_exponents(2) = 1.977324_dp 4634 sep%zn(0) = 1.490754_dp 4635 sep%zn(1) = 0.892760_dp 4636 sep%zn(2) = 1.443837_dp 4637 sep%gss = 6.683592_dp 4638 sep%gsp = 4.685339_dp 4639 sep%gpp = 4.377647_dp 4640 sep%gp2 = 3.815028_dp 4641 sep%hsp = 0.650679_dp 4642 sep%f0sd = 6.550674_dp 4643 sep%g2sd = 1.065577_dp 4644 CASE (42) 4645 ! Molybdenum 4646 sep%defined = .TRUE. 4647 sep%uss = -53.467728_dp 4648 sep%upp = -35.291951_dp 4649 sep%udd = -55.836977_dp 4650 sep%beta(0) = -0.189344_dp 4651 sep%beta(1) = 7.017762_dp 4652 sep%beta(2) = -10.941126_dp 4653 sep%sto_exponents(0) = 1.060429_dp 4654 sep%sto_exponents(1) = 1.350412_dp 4655 sep%sto_exponents(2) = 1.827152_dp 4656 sep%zn(0) = 1.912995_dp 4657 sep%zn(1) = 1.355055_dp 4658 sep%zn(2) = 1.876231_dp 4659 sep%gss = 8.576652_dp 4660 sep%gsp = 6.888293_dp 4661 sep%gpp = 6.644509_dp 4662 sep%gp2 = 5.790552_dp 4663 sep%hsp = 1.317368_dp 4664 sep%f0sd = 10.000608_dp 4665 sep%g2sd = 1.216752_dp 4666 CASE (43) 4667 ! Technetium 4668 sep%defined = .TRUE. 4669 sep%uss = -41.850292_dp 4670 sep%upp = -34.910293_dp 4671 sep%udd = -45.530412_dp 4672 sep%beta(0) = -2.791024_dp 4673 sep%beta(1) = -8.086697_dp 4674 sep%beta(2) = -5.724335_dp 4675 sep%sto_exponents(0) = 1.956245_dp 4676 sep%sto_exponents(1) = 6.006299_dp 4677 sep%sto_exponents(2) = 1.767360_dp 4678 sep%zn(0) = 1.411033_dp 4679 sep%zn(1) = 1.141313_dp 4680 sep%zn(2) = 1.159312_dp 4681 sep%gss = 6.326174_dp 4682 sep%gsp = 5.587138_dp 4683 sep%gpp = 5.596426_dp 4684 sep%gp2 = 4.877169_dp 4685 sep%hsp = 1.258989_dp 4686 sep%f0sd = 5.434886_dp 4687 sep%g2sd = 1.106875_dp 4688 CASE (44) 4689 ! Ruthenium 4690 sep%defined = .TRUE. 4691 sep%uss = -44.901521_dp 4692 sep%upp = -41.424409_dp 4693 sep%udd = -37.934514_dp 4694 sep%beta(0) = -12.859508_dp 4695 sep%beta(1) = -8.475518_dp 4696 sep%beta(2) = -3.830797_dp 4697 sep%sto_exponents(0) = 1.459195_dp 4698 sep%sto_exponents(1) = 5.537201_dp 4699 sep%sto_exponents(2) = 2.093164_dp 4700 sep%zn(0) = 0.984449_dp 4701 sep%zn(1) = 4.586613_dp 4702 sep%zn(2) = 0.765332_dp 4703 sep%gss = 4.413643_dp 4704 sep%gsp = 5.356996_dp 4705 sep%gpp = 22.490448_dp 4706 sep%gp2 = 19.599957_dp 4707 sep%hsp = 0.008058_dp 4708 sep%f0sd = 5.917404_dp 4709 sep%g2sd = 5.859738_dp 4710 CASE (45) 4711 ! Rhodium 4712 sep%defined = .TRUE. 4713 sep%uss = -20.513756_dp 4714 sep%upp = -40.045431_dp 4715 sep%udd = -35.818492_dp 4716 sep%beta(0) = -8.222141_dp 4717 sep%beta(1) = -15.556691_dp 4718 sep%beta(2) = -13.396182_dp 4719 sep%sto_exponents(0) = 1.324919_dp 4720 sep%sto_exponents(1) = 4.306111_dp 4721 sep%sto_exponents(2) = 2.901406_dp 4722 sep%zn(0) = 0.809923_dp 4723 sep%zn(1) = 6.898259_dp 4724 sep%zn(2) = 0.643134_dp 4725 sep%gss = 3.631179_dp 4726 sep%gsp = 4.407820_dp 4727 sep%gpp = 33.825599_dp 4728 sep%gp2 = 29.478305_dp 4729 sep%hsp = 0.000092_dp 4730 sep%f0sd = 1.775497_dp 4731 sep%g2sd = 1.851571_dp 4732 CASE (46) 4733 ! Palladium 4734 sep%defined = .TRUE. 4735 sep%uss = -76.140196_dp 4736 sep%upp = -21.073362_dp 4737 sep%udd = -85.325301_dp 4738 sep%beta(0) = -8.038245_dp 4739 sep%beta(1) = 0.740037_dp 4740 sep%beta(2) = -2.394498_dp 4741 sep%sto_exponents(0) = 1.658503_dp 4742 sep%sto_exponents(1) = 1.156718_dp 4743 sep%sto_exponents(2) = 2.219861_dp 4744 sep%zn(0) = 1.794085_dp 4745 sep%zn(1) = 6.158778_dp 4746 sep%zn(2) = 1.630913_dp 4747 sep%gss = 8.043535_dp 4748 sep%gsp = 9.755042_dp 4749 sep%gpp = 30.199556_dp 4750 sep%gp2 = 26.318284_dp 4751 sep%hsp = 0.086121_dp 4752 sep%f0sd = 8.004447_dp 4753 sep%g2sd = 2.613148_dp 4754 CASE (47) 4755 ! Silver 4756 sep%defined = .TRUE. 4757 sep%uss = -25.484137_dp 4758 sep%upp = -36.116023_dp 4759 sep%udd = -35.668272_dp 4760 sep%beta(0) = -6.129623_dp 4761 sep%beta(1) = 1.004115_dp 4762 sep%beta(2) = -69.238347_dp 4763 sep%sto_exponents(0) = 1.994004_dp 4764 sep%sto_exponents(1) = 0.681817_dp 4765 sep%sto_exponents(2) = 6.007328_dp 4766 sep%zn(0) = 0.695514_dp 4767 sep%zn(1) = 4.729949_dp 4768 sep%zn(2) = 0.506522_dp 4769 sep%gss = 3.118242_dp 4770 sep%gsp = 3.785152_dp 4771 sep%gpp = 23.193295_dp 4772 sep%gp2 = 20.212474_dp 4773 sep%hsp = 0.000432_dp 4774 sep%f0sd = 1.938327_dp 4775 sep%g2sd = 1.071901_dp 4776 CASE (48) 4777 ! Cadmium 4778 sep%defined = .TRUE. 4779 sep%uss = -14.645792_dp 4780 sep%upp = -9.318664_dp 4781 sep%beta(0) = -11.613183_dp 4782 sep%beta(1) = 1.663168_dp 4783 sep%sto_exponents(0) = 1.384108_dp 4784 sep%sto_exponents(1) = 1.957413_dp 4785 sep%gss = 6.677284_dp 4786 sep%gsp = 5.953373_dp 4787 sep%gpp = 18.729843_dp 4788 sep%gp2 = 9.917452_dp 4789 sep%hsp = 0.825192_dp 4790 CASE (49) 4791 ! Indium 4792 sep%defined = .TRUE. 4793 sep%uss = -28.339246_dp 4794 sep%upp = -23.373875_dp 4795 sep%beta(0) = -1.982376_dp 4796 sep%beta(1) = -3.330294_dp 4797 sep%sto_exponents(0) = 2.023087_dp 4798 sep%sto_exponents(1) = 2.106618_dp 4799 sep%gss = 9.906091_dp 4800 sep%gsp = 10.520060_dp 4801 sep%gpp = 4.826006_dp 4802 sep%gp2 = 7.906563_dp 4803 sep%hsp = 3.500299_dp 4804 CASE (50) 4805 ! Tin 4806 sep%defined = .TRUE. 4807 sep%uss = -29.888217_dp 4808 sep%upp = -22.156954_dp 4809 sep%beta(0) = -8.621087_dp 4810 sep%beta(1) = -4.989752_dp 4811 sep%sto_exponents(0) = 2.383941_dp 4812 sep%sto_exponents(1) = 2.057908_dp 4813 sep%gss = 8.269655_dp 4814 sep%gsp = 5.013349_dp 4815 sep%gpp = 6.584874_dp 4816 sep%gp2 = 5.855159_dp 4817 sep%hsp = 0.531212_dp 4818 sep%a = -1.004587_dp 4819 sep%b = 4.706252_dp 4820 sep%c = 1.180218_dp 4821 CASE (51) 4822 ! Antimony 4823 sep%defined = .TRUE. 4824 sep%uss = -41.688879_dp 4825 sep%upp = -39.541180_dp 4826 sep%udd = -6.581663_dp 4827 sep%beta(0) = -7.472322_dp 4828 sep%beta(1) = -5.940750_dp 4829 sep%beta(2) = -3.979108_dp 4830 sep%sto_exponents(0) = 2.391178_dp 4831 sep%sto_exponents(1) = 1.773006_dp 4832 sep%sto_exponents(2) = 2.465590_dp 4833 sep%zn(0) = 5.993591_dp 4834 sep%zn(1) = 6.145086_dp 4835 sep%zn(2) = 5.704031_dp 4836 sep%gss = 10.588832_dp 4837 sep%gsp = 7.310023_dp 4838 sep%gpp = 9.281609_dp 4839 sep%gp2 = 8.954081_dp 4840 sep%hsp = 0.779112_dp 4841 CASE (52) 4842 ! Tellurium 4843 sep%defined = .TRUE. 4844 sep%uss = -114.733316_dp 4845 sep%upp = -50.096389_dp 4846 sep%beta(0) = -70.001062_dp 4847 sep%beta(1) = -6.151642_dp 4848 sep%sto_exponents(0) = 2.769862_dp 4849 sep%sto_exponents(1) = 1.731319_dp 4850 sep%gss = 7.030626_dp 4851 sep%gsp = 12.601389_dp 4852 sep%gpp = 7.883479_dp 4853 sep%gp2 = 6.973163_dp 4854 sep%hsp = 5.000826_dp 4855 CASE (53) 4856 ! Iodine 4857 sep%defined = .TRUE. 4858 sep%uss = -59.973232_dp 4859 sep%upp = -56.459835_dp 4860 sep%udd = -28.822603_dp 4861 sep%beta(0) = -30.522481_dp 4862 sep%beta(1) = -5.942120_dp 4863 sep%beta(2) = -7.676107_dp 4864 sep%sto_exponents(0) = 4.498653_dp 4865 sep%sto_exponents(1) = 1.917072_dp 4866 sep%sto_exponents(2) = 1.875175_dp 4867 sep%zn(0) = 9.135244_dp 4868 sep%zn(1) = 6.888191_dp 4869 sep%zn(2) = 3.791523_dp 4870 sep%gss = 7.234759_dp 4871 sep%gsp = 9.154406_dp 4872 sep%gpp = 9.877466_dp 4873 sep%gp2 = 8.035916_dp 4874 sep%hsp = 5.004215_dp 4875 sep%a = -0.035519_dp 4876 sep%b = 1.744389_dp 4877 sep%c = 1.223844_dp 4878 CASE (54) 4879 ! Xenon 4880 sep%defined = .TRUE. 4881 sep%uss = -18.270227_dp 4882 sep%upp = -167.163063_dp 4883 sep%beta(0) = -3.980622_dp 4884 sep%beta(1) = -38.822792_dp 4885 sep%sto_exponents(0) = 2.759787_dp 4886 sep%sto_exponents(1) = 1.977446_dp 4887 sep%gss = 20.000252_dp 4888 sep%gsp = 4.175902_dp 4889 sep%gpp = 2.305787_dp 4890 sep%gp2 = 4.063220_dp 4891 sep%hsp = 4.418843_dp 4892 CASE (55) 4893 ! Cesium 4894 sep%defined = .TRUE. 4895 sep%uss = -3.748609_dp 4896 sep%upp = -2.348109_dp 4897 sep%beta(0) = 2.287838_dp 4898 sep%beta(1) = -5.908071_dp 4899 sep%sto_exponents(0) = 5.956008_dp 4900 sep%sto_exponents(1) = 1.619485_dp 4901 sep%gss = 6.464751_dp 4902 sep%gsp = 4.004501_dp 4903 sep%gpp = 13.775390_dp 4904 sep%gp2 = 12.912537_dp 4905 sep%hsp = 1.026928_dp 4906 CASE (56) 4907 ! Barium 4908 sep%defined = .TRUE. 4909 sep%uss = -9.306985_dp 4910 sep%upp = -8.826713_dp 4911 sep%beta(0) = 10.003125_dp 4912 sep%beta(1) = -6.335160_dp 4913 sep%sto_exponents(0) = 1.395379_dp 4914 sep%sto_exponents(1) = 1.430139_dp 4915 sep%gss = 3.600823_dp 4916 sep%gsp = 4.740579_dp 4917 sep%gpp = 3.345166_dp 4918 sep%gp2 = 3.142783_dp 4919 sep%hsp = 0.929429_dp 4920 CASE (57) 4921 ! Lanthanum 4922 sep%defined = .TRUE. 4923 sep%uss = -19.641953_dp 4924 sep%upp = -22.059431_dp 4925 sep%udd = -22.638986_dp 4926 sep%beta(0) = 0.796727_dp 4927 sep%beta(1) = -10.856056_dp 4928 sep%beta(2) = -0.484922_dp 4929 sep%sto_exponents(0) = 2.673780_dp 4930 sep%sto_exponents(1) = 1.248192_dp 4931 sep%sto_exponents(2) = 1.688562_dp 4932 sep%zn(0) = 1.617784_dp 4933 sep%zn(1) = 4.331620_dp 4934 sep%zn(2) = 2.285738_dp 4935 sep%gss = 6.154440_dp 4936 sep%gsp = 7.322704_dp 4937 sep%gpp = 18.077465_dp 4938 sep%gp2 = 15.679057_dp 4939 sep%hsp = 0.138601_dp 4940 sep%rho = 2.511701_dp 4941 sep%f0sd = 8.856858_dp 4942 sep%g2sd = 7.925585_dp 4943 CASE (58:70) 4944 CASE (71) 4945 ! Lutetium 4946 sep%defined = .TRUE. 4947 sep%uss = -15.954994_dp 4948 sep%upp = -11.606213_dp 4949 sep%udd = -13.050056_dp 4950 sep%beta(0) = -5.590778_dp 4951 sep%beta(1) = -0.937679_dp 4952 sep%beta(2) = -7.737752_dp 4953 sep%sto_exponents(0) = 5.471741_dp 4954 sep%sto_exponents(1) = 1.712296_dp 4955 sep%sto_exponents(2) = 2.225892_dp 4956 sep%zn(0) = 1.632335_dp 4957 sep%zn(1) = 4.033128_dp 4958 sep%zn(2) = 0.921999_dp 4959 sep%gss = 6.209796_dp 4960 sep%gsp = 7.379102_dp 4961 sep%gpp = 16.831746_dp 4962 sep%gp2 = 14.598613_dp 4963 sep%hsp = 0.209008_dp 4964 sep%rho = 2.743262_dp 4965 sep%f0sd = 3.924927_dp 4966 sep%g2sd = 1.000946_dp 4967 CASE (72) 4968 ! Hafnium 4969 sep%defined = .TRUE. 4970 sep%uss = -22.375140_dp 4971 sep%upp = -13.081670_dp 4972 sep%udd = -20.637741_dp 4973 sep%beta(0) = -5.366351_dp 4974 sep%beta(1) = -21.550119_dp 4975 sep%beta(2) = -3.884443_dp 4976 sep%sto_exponents(0) = 3.085344_dp 4977 sep%sto_exponents(1) = 1.575819_dp 4978 sep%sto_exponents(2) = 1.840840_dp 4979 sep%zn(0) = 0.946927_dp 4980 sep%zn(1) = 3.538911_dp 4981 sep%zn(2) = 0.940283_dp 4982 sep%gss = 3.602338_dp 4983 sep%gsp = 4.293729_dp 4984 sep%gpp = 14.769194_dp 4985 sep%gp2 = 12.809708_dp 4986 sep%hsp = 0.011028_dp 4987 sep%f0sd = 4.842900_dp 4988 sep%g2sd = 4.386101_dp 4989 CASE (73) 4990 ! Tantalum 4991 sep%defined = .TRUE. 4992 sep%uss = -39.009984_dp 4993 sep%upp = 1.163975_dp 4994 sep%udd = -43.266315_dp 4995 sep%beta(0) = -17.199605_dp 4996 sep%beta(1) = -5.818839_dp 4997 sep%beta(2) = -9.816794_dp 4998 sep%sto_exponents(0) = 4.578087_dp 4999 sep%sto_exponents(1) = 4.841244_dp 5000 sep%sto_exponents(2) = 1.838249_dp 5001 sep%zn(0) = 1.741367_dp 5002 sep%zn(1) = 3.430157_dp 5003 sep%zn(2) = 2.311198_dp 5004 sep%gss = 6.624580_dp 5005 sep%gsp = 7.805321_dp 5006 sep%gpp = 14.315323_dp 5007 sep%gp2 = 12.416054_dp 5008 sep%hsp = 0.577263_dp 5009 sep%f0sd = 8.544427_dp 5010 sep%g2sd = 2.074254_dp 5011 CASE (74) 5012 ! Tungsten 5013 sep%defined = .TRUE. 5014 sep%uss = -44.524950_dp 5015 sep%upp = -40.011500_dp 5016 sep%udd = -46.490410_dp 5017 sep%beta(0) = -16.946460_dp 5018 sep%beta(1) = 5.623170_dp 5019 sep%beta(2) = -2.947340_dp 5020 sep%sto_exponents(0) = 2.664560_dp 5021 sep%sto_exponents(1) = 1.624010_dp 5022 sep%sto_exponents(2) = 1.794400_dp 5023 sep%zn(0) = 1.498860_dp 5024 sep%zn(1) = 1.965900_dp 5025 sep%zn(2) = 1.876450_dp 5026 sep%gss = 5.702025_dp 5027 sep%gsp = 6.323145_dp 5028 sep%gpp = 8.204433_dp 5029 sep%gp2 = 7.115919_dp 5030 sep%hsp = 1.319912_dp 5031 sep%f0sd = 7.788180_dp 5032 sep%g2sd = 1.684940_dp 5033 CASE (75) 5034 ! Rhenium 5035 sep%defined = .TRUE. 5036 sep%uss = -41.291342_dp 5037 sep%upp = -35.089592_dp 5038 sep%udd = -44.178985_dp 5039 sep%beta(0) = 3.830075_dp 5040 sep%beta(1) = -1.638530_dp 5041 sep%beta(2) = -1.414411_dp 5042 sep%sto_exponents(0) = 2.411839_dp 5043 sep%sto_exponents(1) = 1.815351_dp 5044 sep%sto_exponents(2) = 2.522766_dp 5045 sep%zn(0) = 1.680823_dp 5046 sep%zn(1) = 1.331218_dp 5047 sep%zn(2) = 1.490623_dp 5048 sep%gss = 6.394256_dp 5049 sep%gsp = 5.555571_dp 5050 sep%gpp = 5.555669_dp 5051 sep%gp2 = 4.818577_dp 5052 sep%hsp = 1.220913_dp 5053 sep%f0sd = 5.442812_dp 5054 sep%g2sd = 2.376279_dp 5055 CASE (76) 5056 ! Osmium 5057 sep%defined = .TRUE. 5058 sep%uss = -26.434080_dp 5059 sep%upp = -48.739500_dp 5060 sep%udd = -55.837880_dp 5061 sep%beta(0) = -12.508730_dp 5062 sep%beta(1) = 0.846880_dp 5063 sep%beta(2) = 5.164360_dp 5064 sep%sto_exponents(0) = 3.031000_dp 5065 sep%sto_exponents(1) = 1.593960_dp 5066 sep%sto_exponents(2) = 1.775570_dp 5067 sep%zn(0) = 1.844700_dp 5068 sep%zn(1) = 1.564220_dp 5069 sep%zn(2) = 1.770010_dp 5070 sep%gss = 7.017683_dp 5071 sep%gsp = 6.384200_dp 5072 sep%gpp = 6.528073_dp 5073 sep%gp2 = 5.661968_dp 5074 sep%hsp = 1.508926_dp 5075 sep%f0sd = 2.021170_dp 5076 sep%g2sd = 1.392130_dp 5077 CASE (77) 5078 ! Iridium 5079 sep%defined = .TRUE. 5080 sep%uss = -29.703974_dp 5081 sep%upp = -38.210924_dp 5082 sep%udd = -32.538202_dp 5083 sep%beta(0) = -10.943427_dp 5084 sep%beta(1) = 2.908880_dp 5085 sep%beta(2) = -3.791731_dp 5086 sep%sto_exponents(0) = 1.500907_dp 5087 sep%sto_exponents(1) = 4.106373_dp 5088 sep%sto_exponents(2) = 2.676047_dp 5089 sep%zn(0) = 0.927246_dp 5090 sep%zn(1) = 3.191892_dp 5091 sep%zn(2) = 0.662007_dp 5092 sep%gss = 3.527467_dp 5093 sep%gsp = 4.203820_dp 5094 sep%gpp = 13.320955_dp 5095 sep%gp2 = 11.553612_dp 5096 sep%hsp = 0.018501_dp 5097 sep%f0sd = 2.627170_dp 5098 sep%g2sd = 2.996029_dp 5099 CASE (78) 5100 ! Platinum 5101 sep%defined = .TRUE. 5102 sep%uss = -73.516173_dp 5103 sep%upp = -68.320056_dp 5104 sep%udd = -76.598873_dp 5105 sep%beta(0) = 1.151418_dp 5106 sep%beta(1) = 3.298694_dp 5107 sep%beta(2) = -18.044737_dp 5108 sep%sto_exponents(0) = 2.301264_dp 5109 sep%sto_exponents(1) = 1.662404_dp 5110 sep%sto_exponents(2) = 3.168852_dp 5111 sep%zn(0) = 2.270699_dp 5112 sep%zn(1) = 1.949896_dp 5113 sep%zn(2) = 1.713856_dp 5114 sep%gss = 8.638286_dp 5115 sep%gsp = 7.922254_dp 5116 sep%gpp = 8.137643_dp 5117 sep%gp2 = 7.057990_dp 5118 sep%hsp = 1.892617_dp 5119 sep%f0sd = 7.098591_dp 5120 sep%g2sd = 4.484183_dp 5121 CASE (79) 5122 ! Gold 5123 sep%defined = .TRUE. 5124 sep%uss = -95.041846_dp 5125 sep%upp = -63.890158_dp 5126 sep%udd = -88.066087_dp 5127 sep%beta(0) = -7.479625_dp 5128 sep%beta(1) = 3.664356_dp 5129 sep%beta(2) = -61.715468_dp 5130 sep%sto_exponents(0) = 1.814169_dp 5131 sep%sto_exponents(1) = 1.618657_dp 5132 sep%sto_exponents(2) = 5.053167_dp 5133 sep%zn(0) = 2.444680_dp 5134 sep%zn(1) = 7.014990_dp 5135 sep%zn(2) = 1.777089_dp 5136 sep%gss = 9.300152_dp 5137 sep%gsp = 11.073443_dp 5138 sep%gpp = 29.276168_dp 5139 sep%gp2 = 25.391984_dp 5140 sep%hsp = 0.144384_dp 5141 sep%f0sd = 8.827257_dp 5142 sep%g2sd = 4.915625_dp 5143 CASE (80) 5144 ! Mercury 5145 sep%defined = .TRUE. 5146 sep%uss = -17.608732_dp 5147 sep%upp = -18.369417_dp 5148 sep%beta(0) = -3.045239_dp 5149 sep%beta(1) = -5.693556_dp 5150 sep%sto_exponents(0) = 2.104896_dp 5151 sep%sto_exponents(1) = 1.516293_dp 5152 sep%gss = 6.372822_dp 5153 sep%gsp = 10.143176_dp 5154 sep%gpp = 10.397393_dp 5155 sep%gp2 = 14.794056_dp 5156 sep%hsp = 0.926128_dp 5157 CASE (81) 5158 ! Thallium 5159 sep%defined = .TRUE. 5160 sep%uss = -29.518621_dp 5161 sep%upp = -29.826907_dp 5162 sep%beta(0) = -7.230170_dp 5163 sep%beta(1) = -7.575544_dp 5164 sep%sto_exponents(0) = 3.335883_dp 5165 sep%sto_exponents(1) = 1.766141_dp 5166 sep%gss = 5.015118_dp 5167 sep%gsp = 13.932049_dp 5168 sep%gpp = 10.495551_dp 5169 sep%gp2 = 10.526198_dp 5170 sep%hsp = 0.293760_dp 5171 CASE (82) 5172 ! Lead 5173 sep%defined = .TRUE. 5174 sep%uss = -35.038145_dp 5175 sep%upp = -25.413401_dp 5176 sep%beta(0) = -8.323792_dp 5177 sep%beta(1) = -2.237891_dp 5178 sep%sto_exponents(0) = 2.368901_dp 5179 sep%sto_exponents(1) = 1.685246_dp 5180 sep%gss = 5.254128_dp 5181 sep%gsp = 7.061016_dp 5182 sep%gpp = 6.818551_dp 5183 sep%gp2 = 5.603019_dp 5184 sep%hsp = 1.018819_dp 5185 sep%a = -0.239463_dp 5186 sep%b = 5.444338_dp 5187 sep%c = 1.613682_dp 5188 CASE (83) 5189 ! Bismuth 5190 sep%defined = .TRUE. 5191 sep%uss = -42.409177_dp 5192 sep%upp = -36.393746_dp 5193 sep%beta(0) = -34.951578_dp 5194 sep%beta(1) = -7.359060_dp 5195 sep%sto_exponents(0) = 3.702377_dp 5196 sep%sto_exponents(1) = 1.872327_dp 5197 sep%gss = 5.851803_dp 5198 sep%gsp = 6.790583_dp 5199 sep%gpp = 8.389442_dp 5200 sep%gp2 = 7.724219_dp 5201 sep%hsp = 0.295606_dp 5202 CASE (84:nelem) 5203 END SELECT 5204 ! Finalize parameters for the element 5205 CALL valence_electrons(sep, extended_basis_set=.TRUE.) 5206 CALL calpar(z, sep) 5207 CALL convert_param_to_cp2k(sep) 5208 CALL init_pm6fm_pair_params() 5209 5210 sep%aab(0:nelem) = aab_pm6fm(z, 0:nelem) 5211 sep%xab(0:nelem) = xab_pm6fm(z, 0:nelem) 5212 ! ! We seem to have also C-H as a special case 5213 ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr 5214 ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr 5215 ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr 5216 ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr 5217 ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr 5218 ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr 5219 5220 END SUBROUTINE pm6fm_default_parameter 5221 5222! ************************************************************************************************** 5223!> \brief Default parameter sets for semi empirical models: PDDG 5224!> \param sep ... 5225!> \param z ... 5226! ************************************************************************************************** 5227 SUBROUTINE pdg_default_parameter(sep, z) 5228 TYPE(semi_empirical_type), POINTER :: sep 5229 INTEGER :: z 5230 5231 CHARACTER(len=*), PARAMETER :: routineN = 'pdg_default_parameter', & 5232 routineP = moduleN//':'//routineN 5233 5234 sep%typ = do_method_pdg 5235 sep%name = ptable(z)%name 5236 sep%eheat = ptable(z)%heat_of_formation/kcalmol 5237 sep%z = z 5238 5239 SELECT CASE (z) 5240 CASE DEFAULT 5241 CPABORT("invalid atomic number") 5242 CASE (0) 5243 sep%defined = .TRUE. 5244 CASE (1) 5245 !Hydrogen 5246 sep%defined = .TRUE. 5247 sep%uss = -12.893272_dp 5248 sep%beta(0) = -6.152654_dp 5249 sep%sto_exponents(0) = 0.972786_dp 5250 sep%alp = 3.381686_dp 5251 sep%eisol = -13.120566_dp 5252 sep%gss = 14.794208_dp 5253 sep%am = 0.5_dp/0.919616_dp 5254 sep%ad = 0.5_dp/0.919616_dp 5255 sep%aq = 0.5_dp/0.919616_dp 5256 sep%fn1(1) = 1.122244_dp 5257 sep%fn2(1) = 4.707790_dp 5258 sep%fn3(1) = 1.547099_dp 5259 sep%fn1(2) = -1.069737_dp 5260 sep%fn2(2) = 5.857995_dp 5261 sep%fn3(2) = 1.567893_dp 5262 sep%pre(1) = 0.057193_dp 5263 sep%pre(2) = -0.034823_dp 5264 sep%d(1) = 0.663395_dp 5265 sep%d(2) = 1.081901_dp 5266 CASE (2:5) 5267 CASE (6) 5268 !Carbon 5269 sep%defined = .TRUE. 5270 sep%uss = -48.241241_dp 5271 sep%upp = -36.461256_dp 5272 sep%beta(0) = -11.952818_dp 5273 sep%beta(1) = -9.922411_dp 5274 sep%sto_exponents(0) = 1.567864_dp 5275 sep%sto_exponents(1) = 1.846659_dp 5276 sep%alp = 2.725772_dp 5277 sep%eisol = -113.428242_dp 5278 sep%gss = 11.200708_dp 5279 sep%gsp = 10.265027_dp 5280 sep%gpp = 10.796292_dp 5281 sep%gp2 = 9.042566_dp 5282 sep%hsp = 2.290980_dp 5283 sep%dd = 0.831413_dp 5284 sep%qq = 0.663222_dp 5285 sep%am = 0.5_dp/1.214657_dp 5286 sep%ad = 0.5_dp/0.848467_dp 5287 sep%aq = 0.5_dp/0.652785_dp 5288 sep%fn1(1) = 0.048906_dp 5289 sep%fn2(1) = 5.765340_dp 5290 sep%fn3(1) = 1.682232_dp 5291 sep%fn1(2) = 0.047697_dp 5292 sep%fn2(2) = 5.973721_dp 5293 sep%fn3(2) = 0.894406_dp 5294 sep%pre(1) = -0.000743_dp 5295 sep%pre(2) = 0.000985_dp 5296 sep%d(1) = 0.836915_dp 5297 sep%d(2) = 1.585236_dp 5298 CASE (7) 5299 !Nitrogen 5300 sep%defined = .TRUE. 5301 sep%uss = -49.454546_dp 5302 sep%upp = -47.757406_dp 5303 sep%beta(0) = -14.117230_dp 5304 sep%beta(1) = -19.938509_dp 5305 sep%sto_exponents(0) = 2.035807_dp 5306 sep%sto_exponents(1) = 2.324327_dp 5307 sep%alp = 2.849124_dp 5308 sep%eisol = -158.416205_dp 5309 sep%gss = 11.904787_dp 5310 sep%gsp = 7.348565_dp 5311 sep%gpp = 11.754672_dp 5312 sep%gp2 = 10.807277_dp 5313 sep%hsp = 1.136713_dp 5314 sep%dd = 0.654855_dp 5315 sep%qq = 0.526924_dp 5316 sep%am = 0.5_dp/1.142818_dp 5317 sep%ad = 0.5_dp/0.991235_dp 5318 sep%aq = 0.5_dp/0.676704_dp 5319 sep%fn1(1) = 1.513320_dp 5320 sep%fn2(1) = 5.904394_dp 5321 sep%fn3(1) = 1.728376_dp 5322 sep%fn1(2) = -1.511892_dp 5323 sep%fn2(2) = 6.030014_dp 5324 sep%fn3(2) = 1.734108_dp 5325 sep%pre(1) = -0.003160_dp 5326 sep%pre(2) = 0.012501_dp 5327 sep%d(1) = 1.004172_dp 5328 sep%d(2) = 1.516336_dp 5329 CASE (8) 5330 !Oxygen 5331 sep%defined = .TRUE. 5332 sep%uss = -87.412505_dp 5333 sep%upp = -72.183070_dp 5334 sep%beta(0) = -44.874553_dp 5335 sep%beta(1) = -24.601939_dp 5336 sep%sto_exponents(0) = 3.814565_dp 5337 sep%sto_exponents(1) = 2.318011_dp 5338 sep%alp = 3.225309_dp 5339 sep%eisol = -292.188766_dp 5340 sep%gss = 15.755760_dp 5341 sep%gsp = 10.621160_dp 5342 sep%gpp = 13.654016_dp 5343 sep%gp2 = 12.406095_dp 5344 sep%hsp = 0.593883_dp 5345 sep%dd = 0.403741_dp 5346 sep%qq = 0.528360_dp 5347 sep%am = 0.5_dp/0.863494_dp 5348 sep%ad = 0.5_dp/0.936266_dp 5349 sep%aq = 0.5_dp/0.624291_dp 5350 sep%fn1(1) = -1.138455_dp 5351 sep%fn2(1) = 6.000043_dp 5352 sep%fn3(1) = 1.622362_dp 5353 sep%fn1(2) = 1.146007_dp 5354 sep%fn2(2) = 5.963494_dp 5355 sep%fn3(2) = 1.614788_dp 5356 sep%pre(1) = -0.001000_dp 5357 sep%pre(2) = -0.001522_dp 5358 sep%d(1) = 1.360685_dp 5359 sep%d(2) = 1.366407_dp 5360 CASE (9) 5361 !Fluorine 5362 sep%defined = .TRUE. 5363 sep%uss = -110.400432_dp 5364 sep%upp = -106.395264_dp 5365 sep%beta(0) = -50.937301_dp 5366 sep%beta(1) = -31.636976_dp 5367 sep%sto_exponents(0) = 5.538033_dp 5368 sep%sto_exponents(1) = 2.538066_dp 5369 sep%alp = 3.200571_dp 5370 sep%eisol = -442.457133_dp 5371 sep%gss = 10.496667_dp 5372 sep%gsp = 16.073689_dp 5373 sep%gpp = 14.817256_dp 5374 sep%gp2 = 14.418393_dp 5375 sep%hsp = 0.727763_dp 5376 sep%dd = 0.246601_dp 5377 sep%qq = 0.482551_dp 5378 sep%am = 0.5_dp/1.296126_dp 5379 sep%ad = 0.5_dp/0.6346333_dp 5380 sep%aq = 0.5_dp/0.805802_dp 5381 sep%fn1(1) = -0.008079_dp 5382 sep%fn2(1) = 5.938969_dp 5383 sep%fn3(1) = 1.863949_dp 5384 sep%fn1(2) = -0.002659_dp 5385 sep%fn2(2) = 5.925105_dp 5386 sep%fn3(2) = 2.388864_dp 5387 sep%pre(1) = -0.012866_dp 5388 sep%pre(2) = -0.007315_dp 5389 sep%d(1) = 1.305681_dp 5390 sep%d(2) = 1.842572_dp 5391 CASE (10:13) 5392 CASE (14) 5393 !Silicon 5394 sep%defined = .TRUE. 5395 sep%uss = -26.332522_dp 5396 sep%upp = -22.602540_dp 5397 sep%beta(0) = -3.376445_dp 5398 sep%beta(1) = -3.620969_dp 5399 sep%sto_exponents(0) = 1.586389_dp 5400 sep%sto_exponents(1) = 1.485958_dp 5401 sep%alp = 2.215157_dp 5402 sep%eisol = -66.839000_dp 5403 sep%gss = 5.047196_dp 5404 sep%gsp = 5.949057_dp 5405 sep%gpp = 6.759367_dp 5406 sep%gp2 = 5.161297_dp 5407 sep%hsp = 0.919832_dp 5408 sep%dd = 1.310515_dp 5409 sep%qq = 1.126089_dp 5410 sep%am = 0.5_dp/2.695556_dp 5411 sep%ad = 0.5_dp/1.630757_dp 5412 sep%aq = 0.5_dp/0.949200_dp 5413 sep%fn1(1) = -0.071314_dp 5414 sep%fn2(1) = 6.000000_dp 5415 sep%fn3(1) = 0.237995_dp 5416 sep%fn1(2) = 0.089451_dp 5417 sep%fn2(2) = 6.000000_dp 5418 sep%fn3(2) = 1.897728_dp 5419 sep%pre(1) = -0.091928_dp 5420 sep%pre(2) = -0.040753_dp 5421 sep%d(1) = 1.163190_dp 5422 sep%d(2) = 2.190526_dp 5423 CASE (15) 5424 !Phospherus 5425 sep%defined = .TRUE. 5426 sep%uss = -37.882113_dp 5427 sep%upp = -30.312979_dp 5428 sep%beta(0) = -12.676297_dp 5429 sep%beta(1) = -7.093318_dp 5430 sep%sto_exponents(0) = 2.395882_dp 5431 sep%sto_exponents(1) = 1.742213_dp 5432 sep%alp = 2.005294_dp 5433 sep%eisol = -117.212854_dp 5434 sep%gss = 7.801615_dp 5435 sep%gsp = 5.186949_dp 5436 sep%gpp = 6.618478_dp 5437 sep%gp2 = 6.062002_dp 5438 sep%hsp = 1.542809_dp 5439 sep%dd = 0.893978_dp 5440 sep%qq = 0.960457_dp 5441 sep%am = 0.5_dp/1.743870_dp 5442 sep%ad = 0.5_dp/1.050851_dp 5443 sep%aq = 0.5_dp/1.208907_dp 5444 sep%fn1(1) = -0.398055_dp 5445 sep%fn2(1) = 1.997272_dp 5446 sep%fn3(1) = 0.950073_dp 5447 sep%fn1(2) = -0.079653_dp 5448 sep%fn2(2) = 1.998360_dp 5449 sep%fn3(2) = 2.336959_dp 5450 sep%pre(1) = 0.462741_dp 5451 sep%pre(2) = -0.020444_dp 5452 sep%d(1) = 0.714296_dp 5453 sep%d(2) = 2.041209_dp 5454 CASE (16) 5455 !Sulfur 5456 sep%defined = .TRUE. 5457 sep%uss = -43.906366_dp 5458 sep%upp = -43.461348_dp 5459 sep%beta(0) = -2.953912_dp 5460 sep%beta(1) = -8.507779_dp 5461 sep%sto_exponents(0) = 1.012002_dp 5462 sep%sto_exponents(1) = 1.876999_dp 5463 sep%alp = 2.539751_dp 5464 sep%eisol = -166.336554_dp 5465 sep%gss = 8.964667_dp 5466 sep%gsp = 6.785936_dp 5467 sep%gpp = 9.968164_dp 5468 sep%gp2 = 7.970247_dp 5469 sep%hsp = 4.041836_dp 5470 sep%dd = 1.006989_dp 5471 sep%qq = 0.891487_dp 5472 sep%am = 0.5_dp/1.517625_dp 5473 sep%ad = 0.5_dp/0.711672_dp 5474 sep%aq = 0.5_dp/0.754336_dp 5475 sep%fn1(1) = -0.330692_dp 5476 sep%fn2(1) = 6.000000_dp 5477 sep%fn3(1) = 0.823837_dp 5478 sep%fn1(2) = 0.024171_dp 5479 sep%fn2(2) = 6.000000_dp 5480 sep%fn3(2) = 2.017756_dp 5481 sep%pre(1) = 0.120434_dp 5482 sep%pre(2) = -0.002663_dp 5483 sep%d(1) = 0.672870_dp 5484 sep%d(2) = 2.032340_dp 5485 CASE (17) 5486 !Chlorine 5487 sep%defined = .TRUE. 5488 sep%uss = -95.094434_dp 5489 sep%upp = -53.921651_dp 5490 sep%beta(0) = -26.913129_dp 5491 sep%beta(1) = -14.991178_dp 5492 sep%sto_exponents(0) = 2.548268_dp 5493 sep%sto_exponents(1) = 2.284624_dp 5494 sep%sto_exponents(2) = 1.000000_dp 5495 sep%alp = 2.497617_dp 5496 sep%eisol = -305.715201_dp 5497 sep%gss = 16.013601_dp 5498 sep%gsp = 8.048115_dp 5499 sep%gpp = 7.522215_dp 5500 sep%gp2 = 7.504154_dp 5501 sep%hsp = 3.481153_dp 5502 sep%dd = 0.827561_dp 5503 sep%qq = 0.732427_dp 5504 sep%am = 0.5_dp/0.8495900_dp 5505 sep%ad = 0.5_dp/0.696164_dp 5506 sep%aq = 0.5_dp/2.299104_dp 5507 sep%fn1(1) = -0.112222_dp 5508 sep%fn2(1) = 5.963719_dp 5509 sep%fn3(1) = 1.027719_dp 5510 sep%fn1(2) = -0.013061_dp 5511 sep%fn2(2) = 1.999556_dp 5512 sep%fn3(2) = 2.286377_dp 5513 sep%pre(1) = -0.016552_dp 5514 sep%pre(2) = -0.016646_dp 5515 sep%d(1) = 1.727690_dp 5516 sep%d(2) = 1.784655_dp 5517 CASE (18:34) 5518 CASE (35) 5519 !Bromine 5520 sep%defined = .TRUE. 5521 sep%uss = -115.841963_dp 5522 sep%upp = -74.205146_dp 5523 sep%beta(0) = -21.538044_dp 5524 sep%beta(1) = -8.524764_dp 5525 sep%sto_exponents(0) = 4.345079_dp 5526 sep%sto_exponents(1) = 2.190961_dp 5527 sep%sto_exponents(2) = 1.000000_dp 5528 sep%alp = 2.424673_dp 5529 sep%eisol = -351.013887_dp 5530 sep%gss = 15.943425_dp 5531 sep%gsp = 16.061680_dp 5532 sep%gpp = 8.282763_dp 5533 sep%gp2 = 7.816849_dp 5534 sep%hsp = 0.578869_dp 5535 sep%dd = 0.473860_dp 5536 sep%qq = 0.968214_dp 5537 sep%am = 0.5_dp/0.853330_dp 5538 sep%ad = 0.5_dp/1.046430_dp 5539 sep%aq = 0.5_dp/1.280643_dp 5540 sep%fn1(1) = 0.9613620_dp 5541 sep%fn2(1) = 6.0136000_dp 5542 sep%fn3(1) = 2.3404450_dp 5543 sep%fn1(2) = -0.9548834_dp 5544 sep%fn2(2) = 5.9763290_dp 5545 sep%fn3(2) = 2.3487450_dp 5546 sep%pre(1) = -0.013772_dp 5547 sep%pre(2) = 0.008849_dp 5548 sep%d(1) = 1.852030_dp 5549 sep%d(2) = 2.338958_dp 5550 CASE (36:52) 5551 CASE (53) 5552 !Iodine 5553 sep%defined = .TRUE. 5554 sep%uss = -96.664174_dp 5555 sep%upp = -61.167137_dp 5556 sep%beta(0) = -16.592621_dp 5557 sep%beta(1) = -6.599816_dp 5558 sep%sto_exponents(0) = 5.062801_dp 5559 sep%sto_exponents(1) = 2.417757_dp 5560 sep%sto_exponents(2) = 1.000000_dp 5561 sep%alp = 1.978170_dp 5562 sep%eisol = -291.537869_dp 5563 sep%gss = 13.631943_dp 5564 sep%gsp = 14.990406_dp 5565 sep%gpp = 7.288330_dp 5566 sep%gp2 = 5.966407_dp 5567 sep%hsp = 2.630035_dp 5568 sep%dd = 0.407261_dp 5569 sep%qq = 1.062574_dp 5570 sep%am = 0.5_dp/0.998024_dp 5571 sep%ad = 0.5_dp/0.532290_dp 5572 sep%aq = 0.5_dp/0.979783_dp 5573 sep%fn1(1) = -0.136003_dp 5574 sep%fn2(1) = 3.852912_dp 5575 sep%fn3(1) = 1.697455_dp 5576 sep%fn1(2) = -0.037287_dp 5577 sep%fn2(2) = 5.229264_dp 5578 sep%fn3(2) = 2.768669_dp 5579 sep%pre(1) = 0.012901_dp 5580 sep%pre(2) = -0.012825_dp 5581 sep%d(1) = 1.994299_dp 5582 sep%d(2) = 2.263417_dp 5583 CASE (54:nelem) 5584 END SELECT 5585 ! Finalize parameters for the element 5586 CALL valence_electrons(sep, extended_basis_set=.FALSE.) 5587 CALL calpar(z, sep) 5588 CALL convert_param_to_cp2k(sep) 5589 5590 END SUBROUTINE pdg_default_parameter 5591 5592! ************************************************************************************************** 5593!> \brief Default pair parameter for: PM6 5594! ************************************************************************************************** 5595 SUBROUTINE init_pm6_pair_params() 5596 5597 CHARACTER(len=*), PARAMETER :: routineN = 'init_pm6_pair_params', & 5598 routineP = moduleN//':'//routineN 5599 5600 INTEGER :: i, j 5601 INTEGER, SAVE :: init = 0 5602 REAL(dp) :: aab, xab 5603 5604 IF (init /= 0) RETURN 5605 5606 xab_pm6 = 0._dp 5607 aab_pm6 = 0._dp 5608 5609 xab_pm6(1, 1) = 2.2435870171_dp 5610 xab_pm6(2, 1) = 2.3711988926_dp 5611 xab_pm6(2, 2) = 3.4509000778_dp 5612 xab_pm6(3, 1) = 2.1919848919_dp 5613 xab_pm6(3, 2) = 9.2736759186_dp 5614 xab_pm6(3, 3) = 16.1163845062_dp 5615 xab_pm6(4, 1) = 2.5628309250_dp 5616 xab_pm6(4, 2) = 12.5448780060_dp 5617 xab_pm6(4, 3) = 3.2871649265_dp 5618 xab_pm6(4, 4) = 0.2386330068_dp 5619 xab_pm6(5, 1) = 1.3213939667_dp 5620 xab_pm6(5, 2) = 1.9741699696_dp 5621 xab_pm6(5, 3) = 7.8860177994_dp 5622 xab_pm6(5, 4) = 1.1517920494_dp 5623 xab_pm6(5, 5) = 3.5936191082_dp 5624 xab_pm6(6, 1) = 0.2165060000_dp 5625 xab_pm6(6, 2) = 3.2139708996_dp 5626 xab_pm6(6, 3) = 16.1800022125_dp 5627 xab_pm6(6, 4) = 25.0358791351_dp 5628 xab_pm6(6, 5) = 1.8748589754_dp 5629 xab_pm6(6, 6) = 0.8135100007_dp 5630 xab_pm6(7, 1) = 0.1755059958_dp 5631 xab_pm6(7, 2) = 1.0778609514_dp 5632 xab_pm6(7, 3) = 2.8234028816_dp 5633 xab_pm6(7, 4) = 1.7406049967_dp 5634 xab_pm6(7, 5) = 0.9528819919_dp 5635 xab_pm6(7, 6) = 0.8599489927_dp 5636 xab_pm6(7, 7) = 0.6753129959_dp 5637 xab_pm6(8, 1) = 0.1922950000_dp 5638 xab_pm6(8, 2) = 6.6845250130_dp 5639 xab_pm6(8, 3) = 1.9685980082_dp 5640 xab_pm6(8, 4) = 3.2181549072_dp 5641 xab_pm6(8, 5) = 1.2698010206_dp 5642 xab_pm6(8, 6) = 0.9902110100_dp 5643 xab_pm6(8, 7) = 0.7647560239_dp 5644 xab_pm6(8, 8) = 0.5351120234_dp 5645 xab_pm6(9, 1) = 0.8158019781_dp 5646 xab_pm6(9, 2) = 0.7451069951_dp 5647 xab_pm6(9, 3) = 1.9759850502_dp 5648 xab_pm6(9, 4) = 3.8829929829_dp 5649 xab_pm6(9, 5) = 0.8627610207_dp 5650 xab_pm6(9, 6) = 0.7329679728_dp 5651 xab_pm6(9, 7) = 0.6358540058_dp 5652 xab_pm6(9, 8) = 0.6742510200_dp 5653 xab_pm6(9, 9) = 0.6813430190_dp 5654 xab_pm6(10, 1) = 5.5350208282_dp 5655 xab_pm6(10, 2) = 1.9609240294_dp 5656 xab_pm6(10, 3) = 0.7049580216_dp 5657 xab_pm6(10, 4) = 0.3926280141_dp 5658 xab_pm6(10, 5) = 2.7641398907_dp 5659 xab_pm6(10, 6) = 5.4687800407_dp 5660 xab_pm6(10, 7) = 29.9996089935_dp 5661 xab_pm6(10, 8) = 0.7638990283_dp 5662 xab_pm6(10, 9) = 2.7067539692_dp 5663 xab_pm6(10, 10) = 2.7948300838_dp 5664 xab_pm6(11, 1) = 0.2078309953_dp 5665 xab_pm6(11, 2) = 4.2825169563_dp 5666 xab_pm6(11, 3) = 0.8814820051_dp 5667 xab_pm6(11, 4) = 3.1216199398_dp 5668 xab_pm6(11, 5) = 3.1886079311_dp 5669 xab_pm6(11, 6) = 4.5204291344_dp 5670 xab_pm6(11, 7) = 8.5863866806_dp 5671 xab_pm6(11, 8) = 3.2700788975_dp 5672 xab_pm6(11, 9) = 7.0473508835_dp 5673 xab_pm6(11, 10) = 1.3430370092_dp 5674 xab_pm6(11, 11) = 0.2871370018_dp 5675 xab_pm6(12, 1) = 7.7582368851_dp 5676 xab_pm6(12, 2) = 3.7258501053_dp 5677 xab_pm6(12, 3) = 2.4902501106_dp 5678 xab_pm6(12, 4) = 2.0663919449_dp 5679 xab_pm6(12, 5) = 6.1467008591_dp 5680 xab_pm6(12, 6) = 10.5176897049_dp 5681 xab_pm6(12, 7) = 1.2080750465_dp 5682 xab_pm6(12, 8) = 1.5357340574_dp 5683 xab_pm6(12, 9) = 5.8590230942_dp 5684 xab_pm6(12, 10) = 1.2148590088_dp 5685 xab_pm6(12, 11) = 8.6756191254_dp 5686 xab_pm6(12, 12) = 0.4656449854_dp 5687 xab_pm6(13, 1) = 2.9583790302_dp 5688 xab_pm6(13, 2) = 2.7014000416_dp 5689 xab_pm6(13, 3) = 1.1068190336_dp 5690 xab_pm6(13, 4) = 5.0372138023_dp 5691 xab_pm6(13, 5) = 2.7414789200_dp 5692 xab_pm6(13, 6) = 2.9280560017_dp 5693 xab_pm6(13, 7) = 1.3452019691_dp 5694 xab_pm6(13, 8) = 2.1313960552_dp 5695 xab_pm6(13, 9) = 1.9756350517_dp 5696 xab_pm6(13, 10) = 1.7092000246_dp 5697 xab_pm6(13, 11) = 2.0718469620_dp 5698 xab_pm6(13, 12) = 13.4724426270_dp 5699 xab_pm6(13, 13) = 2.1391999722_dp 5700 xab_pm6(14, 1) = 0.9241960049_dp 5701 xab_pm6(14, 2) = 1.8535829782_dp 5702 xab_pm6(14, 3) = 3.0907909870_dp 5703 xab_pm6(14, 4) = 0.6234329939_dp 5704 xab_pm6(14, 5) = 1.0282870531_dp 5705 xab_pm6(14, 6) = 0.7857450247_dp 5706 xab_pm6(14, 7) = 0.5929719806_dp 5707 xab_pm6(14, 8) = 0.7510949969_dp 5708 xab_pm6(14, 9) = 0.5435159802_dp 5709 xab_pm6(14, 10) = 14.3786764145_dp 5710 xab_pm6(14, 11) = 9.2376441956_dp 5711 xab_pm6(14, 12) = 29.9945201874_dp 5712 xab_pm6(14, 13) = 2.0000000000_dp 5713 xab_pm6(14, 14) = 0.2734769881_dp 5714 xab_pm6(15, 1) = 1.2349859476_dp 5715 xab_pm6(15, 2) = 1.4902180433_dp 5716 xab_pm6(15, 3) = 1.1229499578_dp 5717 xab_pm6(15, 4) = 1.6848310232_dp 5718 xab_pm6(15, 5) = 1.4508860111_dp 5719 xab_pm6(15, 6) = 0.9795119762_dp 5720 xab_pm6(15, 7) = 0.9721540213_dp 5721 xab_pm6(15, 8) = 0.8787050247_dp 5722 xab_pm6(15, 9) = 0.5145750046_dp 5723 xab_pm6(15, 10) = 0.7749540210_dp 5724 xab_pm6(15, 11) = 2.8370950222_dp 5725 xab_pm6(15, 12) = 1.1778810024_dp 5726 xab_pm6(15, 13) = 5.0508160591_dp 5727 xab_pm6(15, 14) = 13.2391214371_dp 5728 xab_pm6(15, 15) = 0.9025009871_dp 5729 xab_pm6(16, 1) = 0.8497120142_dp 5730 xab_pm6(16, 2) = 0.4376179874_dp 5731 xab_pm6(16, 3) = 2.6425020695_dp 5732 xab_pm6(16, 4) = 3.7915649414_dp 5733 xab_pm6(16, 5) = 1.1253939867_dp 5734 xab_pm6(16, 6) = 0.6668490171_dp 5735 xab_pm6(16, 7) = 0.7387099862_dp 5736 xab_pm6(16, 8) = 0.7472149730_dp 5737 xab_pm6(16, 9) = 0.3752509952_dp 5738 xab_pm6(16, 10) = 3.2961599827_dp 5739 xab_pm6(16, 11) = 0.8524339795_dp 5740 xab_pm6(16, 12) = 0.5007479787_dp 5741 xab_pm6(16, 13) = 2.3473839760_dp 5742 xab_pm6(16, 14) = 0.8766580224_dp 5743 xab_pm6(16, 15) = 0.5622659922_dp 5744 xab_pm6(16, 16) = 0.4738560021_dp 5745 xab_pm6(17, 1) = 0.7548310161_dp 5746 xab_pm6(17, 2) = 0.2729640007_dp 5747 xab_pm6(17, 3) = 4.2277941704_dp 5748 xab_pm6(17, 4) = 2.5072751045_dp 5749 xab_pm6(17, 5) = 0.8221290112_dp 5750 xab_pm6(17, 6) = 0.5157870054_dp 5751 xab_pm6(17, 7) = 0.5207449794_dp 5752 xab_pm6(17, 8) = 0.5855100155_dp 5753 xab_pm6(17, 9) = 0.4111239910_dp 5754 xab_pm6(17, 10) = 0.1251329929_dp 5755 xab_pm6(17, 11) = 1.3578939438_dp 5756 xab_pm6(17, 12) = 2.4308559895_dp 5757 xab_pm6(17, 13) = 2.1534509659_dp 5758 xab_pm6(17, 14) = 0.5130000114_dp 5759 xab_pm6(17, 15) = 0.3523609936_dp 5760 xab_pm6(17, 16) = 0.3569709957_dp 5761 xab_pm6(17, 17) = 0.3329190016_dp 5762 xab_pm6(18, 1) = 3.9334449768_dp 5763 xab_pm6(18, 2) = 1.1772110462_dp 5764 xab_pm6(18, 3) = 3.3629100323_dp 5765 xab_pm6(18, 4) = 2.7554919720_dp 5766 xab_pm6(18, 5) = 1.9315860271_dp 5767 xab_pm6(18, 6) = 0.1223089993_dp 5768 xab_pm6(18, 7) = 0.5625810027_dp 5769 xab_pm6(18, 8) = 0.3557949960_dp 5770 xab_pm6(18, 9) = 9.2697153091_dp 5771 xab_pm6(18, 10) = 1.3046970367_dp 5772 xab_pm6(18, 11) = 3.3981380463_dp 5773 xab_pm6(18, 12) = 1.9706380367_dp 5774 xab_pm6(18, 13) = 1.8520090580_dp 5775 xab_pm6(18, 14) = 1.0678900480_dp 5776 xab_pm6(18, 15) = 0.1710139960_dp 5777 xab_pm6(18, 16) = 0.6537690163_dp 5778 xab_pm6(18, 17) = 2.2560939789_dp 5779 xab_pm6(18, 18) = 0.9726989865_dp 5780 xab_pm6(19, 1) = 0.3693400025_dp 5781 xab_pm6(19, 2) = 2.8950450420_dp 5782 xab_pm6(19, 3) = 4.3745670319_dp 5783 xab_pm6(19, 4) = 6.7322211266_dp 5784 xab_pm6(19, 5) = 8.9005413055_dp 5785 xab_pm6(19, 6) = 10.3179874420_dp 5786 xab_pm6(19, 7) = 7.9777069092_dp 5787 xab_pm6(19, 8) = 1.0122749805_dp 5788 xab_pm6(19, 9) = 6.5929708481_dp 5789 xab_pm6(19, 10) = 0.2339950055_dp 5790 xab_pm6(19, 11) = 5.5630269051_dp 5791 xab_pm6(19, 12) = 3.2905020714_dp 5792 xab_pm6(19, 13) = 29.9447078705_dp 5793 xab_pm6(19, 14) = 8.2791996002_dp 5794 xab_pm6(19, 15) = 4.4753842354_dp 5795 xab_pm6(19, 16) = 29.5289516449_dp 5796 xab_pm6(19, 17) = 1.2314809561_dp 5797 xab_pm6(19, 18) = 9.7105083466_dp 5798 xab_pm6(19, 19) = 5.9343290329_dp 5799 xab_pm6(20, 1) = 7.7286062241_dp 5800 xab_pm6(20, 2) = 2.9138519764_dp 5801 xab_pm6(20, 5) = 1.7000099421_dp 5802 xab_pm6(20, 6) = 0.1484500021_dp 5803 xab_pm6(20, 7) = 2.9880740643_dp 5804 xab_pm6(20, 8) = 17.0289459229_dp 5805 xab_pm6(20, 9) = 3.4828209877_dp 5806 xab_pm6(20, 10) = 0.3325859904_dp 5807 xab_pm6(20, 11) = 9.6575088501_dp 5808 xab_pm6(20, 12) = 8.5998001099_dp 5809 xab_pm6(20, 13) = 4.1885547638_dp 5810 xab_pm6(20, 14) = 0.3362329900_dp 5811 xab_pm6(20, 15) = 0.4108400047_dp 5812 xab_pm6(20, 16) = 0.3257389963_dp 5813 xab_pm6(20, 17) = 5.9561438560_dp 5814 xab_pm6(20, 18) = 0.2910720110_dp 5815 xab_pm6(20, 19) = 1.2403199673_dp 5816 xab_pm6(20, 20) = 30.0035915375_dp 5817 xab_pm6(21, 1) = 0.3511990011_dp 5818 xab_pm6(21, 6) = 8.6080522537_dp 5819 xab_pm6(21, 7) = 3.2318809032_dp 5820 xab_pm6(21, 8) = 3.0586719513_dp 5821 xab_pm6(21, 9) = 7.2523469925_dp 5822 xab_pm6(21, 13) = 0.5006200075_dp 5823 xab_pm6(21, 14) = 3.2190699577_dp 5824 xab_pm6(21, 15) = 0.6267489791_dp 5825 xab_pm6(21, 16) = 0.2118500024_dp 5826 xab_pm6(21, 17) = 2.9961290359_dp 5827 xab_pm6(21, 21) = 2.5981659889_dp 5828 xab_pm6(22, 1) = 0.1437219977_dp 5829 xab_pm6(22, 5) = 0.6493600011_dp 5830 xab_pm6(22, 6) = 0.4167059958_dp 5831 xab_pm6(22, 7) = 0.5454609990_dp 5832 xab_pm6(22, 8) = 0.7994859815_dp 5833 xab_pm6(22, 9) = 1.0857419968_dp 5834 xab_pm6(22, 12) = 4.3302397728_dp 5835 xab_pm6(22, 13) = 2.0918409824_dp 5836 xab_pm6(22, 14) = 6.7738151550_dp 5837 xab_pm6(22, 15) = 4.1504998207_dp 5838 xab_pm6(22, 16) = 0.9437839985_dp 5839 xab_pm6(22, 17) = 0.3332970142_dp 5840 xab_pm6(22, 20) = 4.1091408730_dp 5841 xab_pm6(22, 22) = 2.0000000000_dp 5842 xab_pm6(23, 1) = 0.1052040011_dp 5843 xab_pm6(23, 6) = 1.9387600422_dp 5844 xab_pm6(23, 7) = 0.2767249942_dp 5845 xab_pm6(23, 8) = 0.4153119922_dp 5846 xab_pm6(23, 9) = 0.3428150117_dp 5847 xab_pm6(23, 11) = 8.2760200500_dp 5848 xab_pm6(23, 15) = 6.2506241798_dp 5849 xab_pm6(23, 16) = 2.0350389481_dp 5850 xab_pm6(23, 17) = 0.2436569929_dp 5851 xab_pm6(23, 19) = 2.0265901089_dp 5852 xab_pm6(23, 23) = 10.7798919678_dp 5853 xab_pm6(24, 1) = 0.0444689989_dp 5854 xab_pm6(24, 6) = 6.1101870537_dp 5855 xab_pm6(24, 7) = 1.9203239679_dp 5856 xab_pm6(24, 8) = 1.0555109978_dp 5857 xab_pm6(24, 9) = 0.7376070023_dp 5858 xab_pm6(24, 11) = 8.3642740250_dp 5859 xab_pm6(24, 14) = 1.0291099548_dp 5860 xab_pm6(24, 15) = 0.6001769900_dp 5861 xab_pm6(24, 16) = 0.5503339767_dp 5862 xab_pm6(24, 17) = 0.3690730035_dp 5863 xab_pm6(24, 19) = 2.0000000000_dp 5864 xab_pm6(24, 24) = 10.3186073303_dp 5865 xab_pm6(25, 1) = 1.2692099810_dp 5866 xab_pm6(25, 6) = 2.5831100941_dp 5867 xab_pm6(25, 7) = 1.9567500353_dp 5868 xab_pm6(25, 8) = 1.2856199741_dp 5869 xab_pm6(25, 9) = 1.1130700111_dp 5870 xab_pm6(25, 13) = 1.0407899618_dp 5871 xab_pm6(25, 14) = 0.9505800009_dp 5872 xab_pm6(25, 15) = 1.1303199530_dp 5873 xab_pm6(25, 16) = 1.6126500368_dp 5874 xab_pm6(25, 17) = 0.2018499970_dp 5875 xab_pm6(25, 20) = 0.6201800108_dp 5876 xab_pm6(25, 25) = 2.4600400925_dp 5877 xab_pm6(26, 1) = 0.0251950007_dp 5878 xab_pm6(26, 6) = 0.3668349981_dp 5879 xab_pm6(26, 7) = 0.1553419977_dp 5880 xab_pm6(26, 8) = 0.1364219934_dp 5881 xab_pm6(26, 9) = 3.6573500633_dp 5882 xab_pm6(26, 15) = 0.4312910140_dp 5883 xab_pm6(26, 16) = 0.0334779993_dp 5884 xab_pm6(26, 17) = 0.0194729995_dp 5885 xab_pm6(26, 19) = 6.0000000000_dp 5886 xab_pm6(26, 26) = 1.8468899727_dp 5887 xab_pm6(27, 1) = 2.4724650383_dp 5888 xab_pm6(27, 6) = 2.1239299774_dp 5889 xab_pm6(27, 7) = 2.6538360119_dp 5890 xab_pm6(27, 8) = 5.2520217896_dp 5891 xab_pm6(27, 9) = 4.5850300789_dp 5892 xab_pm6(27, 14) = 1.0902400017_dp 5893 xab_pm6(27, 15) = 0.1059359983_dp 5894 xab_pm6(27, 16) = 0.4367069900_dp 5895 xab_pm6(27, 17) = 1.0334140062_dp 5896 xab_pm6(27, 27) = 3.9196178913_dp 5897 xab_pm6(28, 1) = 1.7631239891_dp 5898 xab_pm6(28, 6) = 7.1333241463_dp 5899 xab_pm6(28, 7) = 4.2867999077_dp 5900 xab_pm6(28, 8) = 0.8859419823_dp 5901 xab_pm6(28, 9) = 1.0882079601_dp 5902 xab_pm6(28, 14) = 0.9386460185_dp 5903 xab_pm6(28, 15) = 5.0597271919_dp 5904 xab_pm6(28, 16) = 0.2748520076_dp 5905 xab_pm6(28, 17) = 0.2023130059_dp 5906 xab_pm6(28, 28) = 0.0354739986_dp 5907 xab_pm6(29, 1) = 0.6035910249_dp 5908 xab_pm6(29, 6) = 7.0677938461_dp 5909 xab_pm6(29, 7) = 3.2286670208_dp 5910 xab_pm6(29, 8) = 2.0000000000_dp 5911 xab_pm6(29, 9) = 1.2821079493_dp 5912 xab_pm6(29, 15) = 0.0201260000_dp 5913 xab_pm6(29, 16) = 0.0052479999_dp 5914 xab_pm6(29, 17) = 0.1390649974_dp 5915 xab_pm6(29, 29) = 5.1843757629_dp 5916 xab_pm6(30, 1) = 3.1091930866_dp 5917 xab_pm6(30, 6) = 0.9914649725_dp 5918 xab_pm6(30, 7) = 0.9524760246_dp 5919 xab_pm6(30, 8) = 2.2653129101_dp 5920 xab_pm6(30, 9) = 1.2255450487_dp 5921 xab_pm6(30, 14) = 3.7839050293_dp 5922 xab_pm6(30, 15) = 0.5815299749_dp 5923 xab_pm6(30, 16) = 0.6480000019_dp 5924 xab_pm6(30, 17) = 0.7213510275_dp 5925 xab_pm6(30, 20) = 1.2402900457_dp 5926 xab_pm6(30, 30) = 0.4650000036_dp 5927 xab_pm6(31, 1) = 1.3866519928_dp 5928 xab_pm6(31, 6) = 1.9629900455_dp 5929 xab_pm6(31, 7) = 1.1883380413_dp 5930 xab_pm6(31, 8) = 1.5236439705_dp 5931 xab_pm6(31, 9) = 1.4169420004_dp 5932 xab_pm6(31, 14) = 1.0022900105_dp 5933 xab_pm6(31, 15) = 0.5000000000_dp 5934 xab_pm6(31, 16) = 2.4562840462_dp 5935 xab_pm6(31, 17) = 1.1866610050_dp 5936 xab_pm6(31, 31) = 1.1983939409_dp 5937 xab_pm6(32, 1) = 1.7332259417_dp 5938 xab_pm6(32, 6) = 1.2975100279_dp 5939 xab_pm6(32, 7) = 0.6375060081_dp 5940 xab_pm6(32, 8) = 0.8269640207_dp 5941 xab_pm6(32, 9) = 0.6519770026_dp 5942 xab_pm6(32, 14) = 0.1786800027_dp 5943 xab_pm6(32, 15) = 5.6163492203_dp 5944 xab_pm6(32, 16) = 1.1609569788_dp 5945 xab_pm6(32, 17) = 0.5452389717_dp 5946 xab_pm6(32, 25) = 2.2551510334_dp 5947 xab_pm6(32, 27) = 2.1518499851_dp 5948 xab_pm6(32, 32) = 3.0230000019_dp 5949 xab_pm6(33, 1) = 1.0905890465_dp 5950 xab_pm6(33, 6) = 0.5790979862_dp 5951 xab_pm6(33, 7) = 0.2733370066_dp 5952 xab_pm6(33, 8) = 0.7016140223_dp 5953 xab_pm6(33, 9) = 0.4026280046_dp 5954 xab_pm6(33, 13) = 1.0035799742_dp 5955 xab_pm6(33, 14) = 1.4307060242_dp 5956 xab_pm6(33, 16) = 1.0337840319_dp 5957 xab_pm6(33, 17) = 0.4544329941_dp 5958 xab_pm6(33, 22) = 1.5813169479_dp 5959 xab_pm6(33, 27) = 1.6752400398_dp 5960 xab_pm6(33, 30) = 3.1565709114_dp 5961 xab_pm6(33, 31) = 1.6862980127_dp 5962 xab_pm6(33, 33) = 0.7373070121_dp 5963 xab_pm6(34, 1) = 0.8479980230_dp 5964 xab_pm6(34, 6) = 1.1147869825_dp 5965 xab_pm6(34, 7) = 0.4828400016_dp 5966 xab_pm6(34, 8) = 0.9551609755_dp 5967 xab_pm6(34, 9) = 0.4448060095_dp 5968 xab_pm6(34, 14) = 0.5182269812_dp 5969 xab_pm6(34, 15) = 0.2920520008_dp 5970 xab_pm6(34, 16) = 0.3917210102_dp 5971 xab_pm6(34, 17) = 0.9810670018_dp 5972 xab_pm6(34, 25) = 2.1807200909_dp 5973 xab_pm6(34, 27) = 2.2024099827_dp 5974 xab_pm6(34, 30) = 0.5115939975_dp 5975 xab_pm6(34, 32) = 5.8720507622_dp 5976 xab_pm6(34, 33) = 0.7112609744_dp 5977 xab_pm6(34, 34) = 0.8218230009_dp 5978 xab_pm6(35, 1) = 0.8503779769_dp 5979 xab_pm6(35, 2) = 1.0620429516_dp 5980 xab_pm6(35, 3) = 1.8588659763_dp 5981 xab_pm6(35, 4) = 1.9409329891_dp 5982 xab_pm6(35, 5) = 1.2264200449_dp 5983 xab_pm6(35, 6) = 0.5706859827_dp 5984 xab_pm6(35, 7) = 30.0001335144_dp 5985 xab_pm6(35, 8) = 0.7065839767_dp 5986 xab_pm6(35, 9) = 0.2935000062_dp 5987 xab_pm6(35, 10) = 1.0061589479_dp 5988 xab_pm6(35, 11) = 1.7529369593_dp 5989 xab_pm6(35, 12) = 2.9162800312_dp 5990 xab_pm6(35, 13) = 2.3571300507_dp 5991 xab_pm6(35, 14) = 0.5895109773_dp 5992 xab_pm6(35, 15) = 0.4565210044_dp 5993 xab_pm6(35, 16) = 0.2866880000_dp 5994 xab_pm6(35, 17) = 0.3892379999_dp 5995 xab_pm6(35, 18) = 3.2626678944_dp 5996 xab_pm6(35, 19) = 3.3227949142_dp 5997 xab_pm6(35, 20) = 4.0529098511_dp 5998 xab_pm6(35, 21) = 2.0982511044_dp 5999 xab_pm6(35, 22) = 0.8834339976_dp 6000 xab_pm6(35, 23) = 0.6126980186_dp 6001 xab_pm6(35, 24) = 0.2178529948_dp 6002 xab_pm6(35, 25) = 1.1835800409_dp 6003 xab_pm6(35, 26) = 6.0619211197_dp 6004 xab_pm6(35, 27) = 0.4251480103_dp 6005 xab_pm6(35, 28) = 0.6321449876_dp 6006 xab_pm6(35, 29) = 0.7685170174_dp 6007 xab_pm6(35, 30) = 0.7470269799_dp 6008 xab_pm6(35, 31) = 1.2610360384_dp 6009 xab_pm6(35, 32) = 0.6277369857_dp 6010 xab_pm6(35, 33) = 0.5141530037_dp 6011 xab_pm6(35, 34) = 0.3193419874_dp 6012 xab_pm6(35, 35) = 0.6153079867_dp 6013 xab_pm6(36, 1) = 5.1258969307_dp 6014 xab_pm6(36, 2) = 0.6277009845_dp 6015 xab_pm6(36, 3) = 8.7586965561_dp 6016 xab_pm6(36, 4) = 10.2377958298_dp 6017 xab_pm6(36, 5) = 2.9467809200_dp 6018 xab_pm6(36, 6) = 0.6526229978_dp 6019 xab_pm6(36, 7) = 0.1996060014_dp 6020 xab_pm6(36, 8) = 0.0067329998_dp 6021 xab_pm6(36, 9) = 4.1344070435_dp 6022 xab_pm6(36, 10) = 1.4337220192_dp 6023 xab_pm6(36, 11) = 8.3544483185_dp 6024 xab_pm6(36, 12) = 0.8884360194_dp 6025 xab_pm6(36, 13) = 5.0917158127_dp 6026 xab_pm6(36, 14) = 0.5542500019_dp 6027 xab_pm6(36, 17) = 0.5202170014_dp 6028 xab_pm6(36, 18) = 0.5548740029_dp 6029 xab_pm6(36, 19) = 8.6097822189_dp 6030 xab_pm6(36, 20) = 0.8788909912_dp 6031 xab_pm6(36, 35) = 0.3080979884_dp 6032 xab_pm6(36, 36) = 0.0520990007_dp 6033 xab_pm6(37, 1) = 29.8616313934_dp 6034 xab_pm6(37, 2) = 1.8625849485_dp 6035 xab_pm6(37, 5) = 9.0404930115_dp 6036 xab_pm6(37, 6) = 29.9740314484_dp 6037 xab_pm6(37, 7) = 0.0246360004_dp 6038 xab_pm6(37, 8) = 1.1253499985_dp 6039 xab_pm6(37, 9) = 28.8152770996_dp 6040 xab_pm6(37, 10) = 7.7365632057_dp 6041 xab_pm6(37, 13) = 2.9924569130_dp 6042 xab_pm6(37, 16) = 0.9644110203_dp 6043 xab_pm6(37, 17) = 10.3844861984_dp 6044 xab_pm6(37, 18) = 18.4333286285_dp 6045 xab_pm6(37, 35) = 5.1762142181_dp 6046 xab_pm6(37, 36) = 15.3075027466_dp 6047 xab_pm6(37, 37) = 20.1476097107_dp 6048 xab_pm6(38, 1) = 12.9733161926_dp 6049 xab_pm6(38, 6) = 6.6546568871_dp 6050 xab_pm6(38, 7) = 6.8538661003_dp 6051 xab_pm6(38, 8) = 3.5613958836_dp 6052 xab_pm6(38, 9) = 10.9717054367_dp 6053 xab_pm6(38, 14) = 2.7647500038_dp 6054 xab_pm6(38, 15) = 2.5520999432_dp 6055 xab_pm6(38, 16) = 3.1296029091_dp 6056 xab_pm6(38, 17) = 3.7839550972_dp 6057 xab_pm6(38, 22) = 2.8172500134_dp 6058 xab_pm6(38, 35) = 2.7665669918_dp 6059 xab_pm6(38, 38) = 5.3721199036_dp 6060 xab_pm6(39, 1) = 0.6123989820_dp 6061 xab_pm6(39, 6) = 0.5043060184_dp 6062 xab_pm6(39, 7) = 1.6279029846_dp 6063 xab_pm6(39, 8) = 1.7429219484_dp 6064 xab_pm6(39, 9) = 4.4338088036_dp 6065 xab_pm6(39, 13) = 0.5006700158_dp 6066 xab_pm6(39, 14) = 3.2190299034_dp 6067 xab_pm6(39, 15) = 0.5416600108_dp 6068 xab_pm6(39, 16) = 0.3182219863_dp 6069 xab_pm6(39, 17) = 1.1549589634_dp 6070 xab_pm6(39, 35) = 1.0543160439_dp 6071 xab_pm6(39, 39) = 1.6917250156_dp 6072 xab_pm6(40, 1) = 0.5937319994_dp 6073 xab_pm6(40, 6) = 1.9991819859_dp 6074 xab_pm6(40, 7) = 0.9950450063_dp 6075 xab_pm6(40, 8) = 1.0575250387_dp 6076 xab_pm6(40, 9) = 0.8611419797_dp 6077 xab_pm6(40, 13) = 0.8740599751_dp 6078 xab_pm6(40, 14) = 1.7233430147_dp 6079 xab_pm6(40, 15) = 0.7483760118_dp 6080 xab_pm6(40, 16) = 2.4293239117_dp 6081 xab_pm6(40, 17) = 0.4430989921_dp 6082 xab_pm6(40, 35) = 0.8589090109_dp 6083 xab_pm6(40, 40) = 3.0777730942_dp 6084 xab_pm6(41, 1) = 3.6037790775_dp 6085 xab_pm6(41, 6) = 4.5754809380_dp 6086 xab_pm6(41, 7) = 1.2135870457_dp 6087 xab_pm6(41, 8) = 1.1847189665_dp 6088 xab_pm6(41, 9) = 3.6636819839_dp 6089 xab_pm6(41, 11) = 8.2760200500_dp 6090 xab_pm6(41, 15) = 6.2015070915_dp 6091 xab_pm6(41, 16) = 2.4600200653_dp 6092 xab_pm6(41, 17) = 1.8915569782_dp 6093 xab_pm6(41, 19) = 2.0265901089_dp 6094 xab_pm6(41, 35) = 1.9212690592_dp 6095 xab_pm6(41, 41) = 2.1223878860_dp 6096 xab_pm6(42, 1) = 0.9346860051_dp 6097 xab_pm6(42, 6) = 1.1907420158_dp 6098 xab_pm6(42, 7) = 0.6082680225_dp 6099 xab_pm6(42, 8) = 0.5112670064_dp 6100 xab_pm6(42, 9) = 0.6104289889_dp 6101 xab_pm6(42, 11) = 8.2865495682_dp 6102 xab_pm6(42, 15) = 1.5228459835_dp 6103 xab_pm6(42, 16) = 0.8304280043_dp 6104 xab_pm6(42, 17) = 0.4743250012_dp 6105 xab_pm6(42, 19) = 2.1423900127_dp 6106 xab_pm6(42, 24) = 1.7419430017_dp 6107 xab_pm6(42, 35) = 0.2259179950_dp 6108 xab_pm6(42, 42) = 0.6264619827_dp 6109 xab_pm6(43, 1) = 6.3103342056_dp 6110 xab_pm6(43, 6) = 3.9724390507_dp 6111 xab_pm6(43, 7) = 0.7271299958_dp 6112 xab_pm6(43, 8) = 1.0246160030_dp 6113 xab_pm6(43, 9) = 5.8117837906_dp 6114 xab_pm6(43, 16) = 1.4965020418_dp 6115 xab_pm6(43, 17) = 1.6515829563_dp 6116 xab_pm6(43, 32) = 2.1520600319_dp 6117 xab_pm6(43, 34) = 2.2026200294_dp 6118 xab_pm6(43, 35) = 3.8201301098_dp 6119 xab_pm6(44, 1) = 7.1379761696_dp 6120 xab_pm6(44, 6) = 1.1349359751_dp 6121 xab_pm6(44, 7) = 2.3340940475_dp 6122 xab_pm6(44, 8) = 2.9762790203_dp 6123 xab_pm6(44, 9) = 6.9471278191_dp 6124 xab_pm6(44, 14) = 0.8494300246_dp 6125 xab_pm6(44, 15) = 0.0569740012_dp 6126 xab_pm6(44, 16) = 1.0066829920_dp 6127 xab_pm6(44, 17) = 0.1265860051_dp 6128 xab_pm6(44, 32) = 2.1515600681_dp 6129 xab_pm6(44, 34) = 2.2021200657_dp 6130 xab_pm6(44, 35) = 0.6598809958_dp 6131 xab_pm6(44, 44) = 0.0978050008_dp 6132 xab_pm6(45, 1) = 2.3061070442_dp 6133 xab_pm6(45, 6) = 3.4880790710_dp 6134 xab_pm6(45, 7) = 4.0009469986_dp 6135 xab_pm6(45, 8) = 10.2986755371_dp 6136 xab_pm6(45, 9) = 9.0653839111_dp 6137 xab_pm6(45, 14) = 0.8500099778_dp 6138 xab_pm6(45, 15) = 1.0381410122_dp 6139 xab_pm6(45, 16) = 4.8164100647_dp 6140 xab_pm6(45, 17) = 3.5868649483_dp 6141 xab_pm6(45, 32) = 2.1521399021_dp 6142 xab_pm6(45, 34) = 2.2026998997_dp 6143 xab_pm6(45, 35) = 1.5101490021_dp 6144 xab_pm6(45, 45) = 2.0701138973_dp 6145 xab_pm6(46, 1) = 0.4432690144_dp 6146 xab_pm6(46, 6) = 9.8537149429_dp 6147 xab_pm6(46, 7) = 0.2497030050_dp 6148 xab_pm6(46, 8) = 0.2164029926_dp 6149 xab_pm6(46, 9) = 6.9453120232_dp 6150 xab_pm6(46, 13) = 1.0572899580_dp 6151 xab_pm6(46, 14) = 2.2251040936_dp 6152 xab_pm6(46, 15) = 0.0450170003_dp 6153 xab_pm6(46, 16) = 0.2552289963_dp 6154 xab_pm6(46, 17) = 2.9698910713_dp 6155 xab_pm6(46, 35) = 4.6380510330_dp 6156 xab_pm6(46, 46) = 0.0519560017_dp 6157 xab_pm6(47, 1) = 1.9951679707_dp 6158 xab_pm6(47, 6) = 11.3354558945_dp 6159 xab_pm6(47, 7) = 19.8037109375_dp 6160 xab_pm6(47, 8) = 0.1656610072_dp 6161 xab_pm6(47, 9) = 12.6958837509_dp 6162 xab_pm6(47, 13) = 0.8965139985_dp 6163 xab_pm6(47, 15) = 0.0499319993_dp 6164 xab_pm6(47, 16) = 11.1880216599_dp 6165 xab_pm6(47, 17) = 23.7654590607_dp 6166 xab_pm6(47, 35) = 1.7143690586_dp 6167 xab_pm6(47, 47) = 0.5577419996_dp 6168 xab_pm6(48, 1) = 11.9142007828_dp 6169 xab_pm6(48, 6) = 0.6034410000_dp 6170 xab_pm6(48, 7) = 0.1806630045_dp 6171 xab_pm6(48, 8) = 0.9261459708_dp 6172 xab_pm6(48, 9) = 1.3536649942_dp 6173 xab_pm6(48, 14) = 2.2533459663_dp 6174 xab_pm6(48, 16) = 0.3613890111_dp 6175 xab_pm6(48, 17) = 0.1404239982_dp 6176 xab_pm6(48, 35) = 0.2722670138_dp 6177 xab_pm6(48, 48) = 18.6179981232_dp 6178 xab_pm6(49, 1) = 14.9752931595_dp 6179 xab_pm6(49, 6) = 2.1873850822_dp 6180 xab_pm6(49, 7) = 3.3699929714_dp 6181 xab_pm6(49, 8) = 4.1285829544_dp 6182 xab_pm6(49, 9) = 3.7010159492_dp 6183 xab_pm6(49, 16) = 6.3411049843_dp 6184 xab_pm6(49, 17) = 2.3885519505_dp 6185 xab_pm6(49, 31) = 2.4219870567_dp 6186 xab_pm6(49, 33) = 6.2083501816_dp 6187 xab_pm6(49, 34) = 2.3193230629_dp 6188 xab_pm6(49, 35) = 3.7285981178_dp 6189 xab_pm6(49, 49) = 8.0634908676_dp 6190 xab_pm6(50, 1) = 6.5351619720_dp 6191 xab_pm6(50, 6) = 3.3743550777_dp 6192 xab_pm6(50, 7) = 1.3918999434_dp 6193 xab_pm6(50, 8) = 4.3740167618_dp 6194 xab_pm6(50, 9) = 18.5986633301_dp 6195 xab_pm6(50, 16) = 2.3148701191_dp 6196 xab_pm6(50, 17) = 0.8077819943_dp 6197 xab_pm6(50, 32) = 12.3434114456_dp 6198 xab_pm6(50, 34) = 3.0618851185_dp 6199 xab_pm6(50, 35) = 0.6687980294_dp 6200 xab_pm6(50, 50) = 0.2870000005_dp 6201 xab_pm6(51, 1) = 0.7953429818_dp 6202 xab_pm6(51, 6) = 0.5792120099_dp 6203 xab_pm6(51, 7) = 0.0820650011_dp 6204 xab_pm6(51, 8) = 0.6342340112_dp 6205 xab_pm6(51, 9) = 0.6502770185_dp 6206 xab_pm6(51, 13) = 1.6166900396_dp 6207 xab_pm6(51, 14) = 8.7137489319_dp 6208 xab_pm6(51, 16) = 0.3969689906_dp 6209 xab_pm6(51, 17) = 0.1564749926_dp 6210 xab_pm6(51, 25) = 2.2367100716_dp 6211 xab_pm6(51, 27) = 2.2760500908_dp 6212 xab_pm6(51, 35) = 0.1980440021_dp 6213 xab_pm6(51, 43) = 2.2762598991_dp 6214 xab_pm6(51, 44) = 2.2757599354_dp 6215 xab_pm6(51, 45) = 2.2763400078_dp 6216 xab_pm6(51, 49) = 6.6608009338_dp 6217 xab_pm6(51, 51) = 0.7248849869_dp 6218 xab_pm6(52, 1) = 1.8076790571_dp 6219 xab_pm6(52, 6) = 0.9704939723_dp 6220 xab_pm6(52, 7) = 0.3585929871_dp 6221 xab_pm6(52, 8) = 0.3829259872_dp 6222 xab_pm6(52, 9) = 0.2008219957_dp 6223 xab_pm6(52, 13) = 2.1068120003_dp 6224 xab_pm6(52, 15) = 1.1092890501_dp 6225 xab_pm6(52, 16) = 0.9439250231_dp 6226 xab_pm6(52, 17) = 0.2854779959_dp 6227 xab_pm6(52, 30) = 1.7560700178_dp 6228 xab_pm6(52, 32) = 7.0190491676_dp 6229 xab_pm6(52, 33) = 0.6857740283_dp 6230 xab_pm6(52, 34) = 1.1878260374_dp 6231 xab_pm6(52, 35) = 0.3942019939_dp 6232 xab_pm6(52, 48) = 1.0859190226_dp 6233 xab_pm6(52, 49) = 2.0395820141_dp 6234 xab_pm6(52, 50) = 2.9519760609_dp 6235 xab_pm6(52, 52) = 0.6424859762_dp 6236 xab_pm6(53, 1) = 0.9818980098_dp 6237 xab_pm6(53, 2) = 1.6307209730_dp 6238 xab_pm6(53, 3) = 4.1685991287_dp 6239 xab_pm6(53, 4) = 2.3518979549_dp 6240 xab_pm6(53, 5) = 3.1613850594_dp 6241 xab_pm6(53, 6) = 0.8101559877_dp 6242 xab_pm6(53, 7) = 0.2649030089_dp 6243 xab_pm6(53, 8) = 0.8662040234_dp 6244 xab_pm6(53, 9) = 0.3924250007_dp 6245 xab_pm6(53, 10) = 1.5035680532_dp 6246 xab_pm6(53, 11) = 1.9861119986_dp 6247 xab_pm6(53, 12) = 3.2769138813_dp 6248 xab_pm6(53, 13) = 2.9290800095_dp 6249 xab_pm6(53, 14) = 0.7002990246_dp 6250 xab_pm6(53, 15) = 3.0472071171_dp 6251 xab_pm6(53, 16) = 0.7099289894_dp 6252 xab_pm6(53, 17) = 0.3104740083_dp 6253 xab_pm6(53, 18) = 0.3053669930_dp 6254 xab_pm6(53, 19) = 4.8243532181_dp 6255 xab_pm6(53, 20) = 7.6899209023_dp 6256 xab_pm6(53, 21) = 3.1142818928_dp 6257 xab_pm6(53, 22) = 2.4267470837_dp 6258 xab_pm6(53, 23) = 6.1981120110_dp 6259 xab_pm6(53, 24) = 2.5985898972_dp 6260 xab_pm6(53, 25) = 1.1934100389_dp 6261 xab_pm6(53, 26) = 0.5326219797_dp 6262 xab_pm6(53, 27) = 1.1052390337_dp 6263 xab_pm6(53, 28) = 0.0174589995_dp 6264 xab_pm6(53, 29) = 0.0067810002_dp 6265 xab_pm6(53, 30) = 0.9766070247_dp 6266 xab_pm6(53, 31) = 1.2521680593_dp 6267 xab_pm6(53, 32) = 1.3232669830_dp 6268 xab_pm6(53, 33) = 0.3108240068_dp 6269 xab_pm6(53, 35) = 0.4830540121_dp 6270 xab_pm6(53, 36) = 0.2011359930_dp 6271 xab_pm6(53, 37) = 4.0924458504_dp 6272 xab_pm6(53, 38) = 2.1039409637_dp 6273 xab_pm6(53, 39) = 1.0214020014_dp 6274 xab_pm6(53, 40) = 4.5139431953_dp 6275 xab_pm6(53, 41) = 2.3992979527_dp 6276 xab_pm6(53, 42) = 0.1246950030_dp 6277 xab_pm6(53, 43) = 0.1105939969_dp 6278 xab_pm6(53, 44) = 7.8377099037_dp 6279 xab_pm6(53, 45) = 2.3579440117_dp 6280 xab_pm6(53, 46) = 3.5220170021_dp 6281 xab_pm6(53, 47) = 0.0489040017_dp 6282 xab_pm6(53, 48) = 0.3967840075_dp 6283 xab_pm6(53, 49) = 5.9478211403_dp 6284 xab_pm6(53, 50) = 1.7831629515_dp 6285 xab_pm6(53, 51) = 0.3181900084_dp 6286 xab_pm6(53, 52) = 1.1011159420_dp 6287 xab_pm6(53, 53) = 0.5105419755_dp 6288 xab_pm6(54, 1) = 0.7010160089_dp 6289 xab_pm6(54, 2) = 2.5994710922_dp 6290 xab_pm6(54, 3) = 4.5820808411_dp 6291 xab_pm6(54, 4) = 0.6605250239_dp 6292 xab_pm6(54, 5) = 1.1006120443_dp 6293 xab_pm6(54, 6) = 0.8267269731_dp 6294 xab_pm6(54, 7) = 0.9256240129_dp 6295 xab_pm6(54, 8) = 0.0353560001_dp 6296 xab_pm6(54, 9) = 0.0650110021_dp 6297 xab_pm6(54, 10) = 0.2938619852_dp 6298 xab_pm6(54, 11) = 8.3682041168_dp 6299 xab_pm6(54, 12) = 9.7235717773_dp 6300 xab_pm6(54, 13) = 7.4044651985_dp 6301 xab_pm6(54, 14) = 16.0919990540_dp 6302 xab_pm6(54, 17) = 0.4637579918_dp 6303 xab_pm6(54, 18) = 0.0492659993_dp 6304 xab_pm6(54, 19) = 1.2248890400_dp 6305 xab_pm6(54, 20) = 1.7171210051_dp 6306 xab_pm6(54, 35) = 0.4751160145_dp 6307 xab_pm6(54, 36) = 0.0497930013_dp 6308 xab_pm6(54, 37) = 0.9749649763_dp 6309 xab_pm6(54, 53) = 0.1120899990_dp 6310 xab_pm6(54, 54) = 0.3444739878_dp 6311 xab_pm6(55, 1) = 0.0969009995_dp 6312 xab_pm6(55, 5) = 10.3926095963_dp 6313 xab_pm6(55, 6) = 24.5146236420_dp 6314 xab_pm6(55, 7) = 29.7110767365_dp 6315 xab_pm6(55, 8) = 8.1768426895_dp 6316 xab_pm6(55, 9) = 22.2334156036_dp 6317 xab_pm6(55, 15) = 0.5065119863_dp 6318 xab_pm6(55, 16) = 0.0917429999_dp 6319 xab_pm6(55, 17) = 4.5319647789_dp 6320 xab_pm6(55, 35) = 1.6584270000_dp 6321 xab_pm6(55, 53) = 1.0721780062_dp 6322 xab_pm6(55, 55) = 25.3200550079_dp 6323 xab_pm6(56, 1) = 2.0400040150_dp 6324 xab_pm6(56, 6) = 0.1197929978_dp 6325 xab_pm6(56, 7) = 0.2079340070_dp 6326 xab_pm6(56, 8) = 0.3489449918_dp 6327 xab_pm6(56, 9) = 5.5752549171_dp 6328 xab_pm6(56, 13) = 9.5390987396_dp 6329 xab_pm6(56, 14) = 1.2126599550_dp 6330 xab_pm6(56, 16) = 0.2153860033_dp 6331 xab_pm6(56, 17) = 0.1601770073_dp 6332 xab_pm6(56, 22) = 9.4935302734_dp 6333 xab_pm6(56, 35) = 0.8287940025_dp 6334 xab_pm6(56, 53) = 0.8355969787_dp 6335 xab_pm6(56, 56) = 0.3561860025_dp 6336 xab_pm6(57, 1) = 0.6235010028_dp 6337 xab_pm6(57, 6) = 0.1086490005_dp 6338 xab_pm6(57, 7) = 0.1047779992_dp 6339 xab_pm6(57, 8) = 0.5579569936_dp 6340 xab_pm6(57, 9) = 2.4019029140_dp 6341 xab_pm6(57, 13) = 0.5005400181_dp 6342 xab_pm6(57, 14) = 3.2190299034_dp 6343 xab_pm6(57, 15) = 0.5416600108_dp 6344 xab_pm6(57, 16) = 2.6824119091_dp 6345 xab_pm6(57, 17) = 0.2302030027_dp 6346 xab_pm6(57, 35) = 0.2385820001_dp 6347 xab_pm6(57, 53) = 0.2268829942_dp 6348 xab_pm6(57, 57) = 5.1751618385_dp 6349 xab_pm6(64, 1) = 0.1358100027_dp 6350 xab_pm6(64, 6) = 0.0530400015_dp 6351 xab_pm6(64, 7) = 0.2050500065_dp 6352 xab_pm6(64, 8) = 0.1757999957_dp 6353 xab_pm6(64, 9) = 0.3346300125_dp 6354 xab_pm6(64, 13) = 0.5005400181_dp 6355 xab_pm6(64, 14) = 3.2190299034_dp 6356 xab_pm6(64, 15) = 0.5416600108_dp 6357 xab_pm6(64, 16) = 2.6554000378_dp 6358 xab_pm6(64, 17) = 0.0899700001_dp 6359 xab_pm6(64, 35) = 0.2407400012_dp 6360 xab_pm6(64, 53) = 0.2782399952_dp 6361 xab_pm6(64, 64) = 2.6703999043_dp 6362 xab_pm6(71, 1) = 0.7879199982_dp 6363 xab_pm6(71, 6) = 4.4538249969_dp 6364 xab_pm6(71, 7) = 2.8608279228_dp 6365 xab_pm6(71, 8) = 2.9170761108_dp 6366 xab_pm6(71, 15) = 0.5000000000_dp 6367 xab_pm6(71, 17) = 12.7570991516_dp 6368 xab_pm6(71, 35) = 8.6482744217_dp 6369 xab_pm6(71, 53) = 10.0823154449_dp 6370 xab_pm6(72, 1) = 3.4273118973_dp 6371 xab_pm6(72, 5) = 0.6592699885_dp 6372 xab_pm6(72, 6) = 0.3785789907_dp 6373 xab_pm6(72, 7) = 0.6557949781_dp 6374 xab_pm6(72, 8) = 1.0347180367_dp 6375 xab_pm6(72, 9) = 1.6793349981_dp 6376 xab_pm6(72, 12) = 4.3302497864_dp 6377 xab_pm6(72, 13) = 0.6225200295_dp 6378 xab_pm6(72, 14) = 3.3822999001_dp 6379 xab_pm6(72, 15) = 0.5055299997_dp 6380 xab_pm6(72, 16) = 1.6667599678_dp 6381 xab_pm6(72, 17) = 0.7064210176_dp 6382 xab_pm6(72, 20) = 4.3195099831_dp 6383 xab_pm6(72, 33) = 1.2808200121_dp 6384 xab_pm6(72, 35) = 0.6924560070_dp 6385 xab_pm6(72, 53) = 0.8209480047_dp 6386 xab_pm6(72, 56) = 9.0225200653_dp 6387 xab_pm6(72, 72) = 1.0589109659_dp 6388 xab_pm6(73, 1) = 2.8276689053_dp 6389 xab_pm6(73, 6) = 0.8474389911_dp 6390 xab_pm6(73, 7) = 1.0154609680_dp 6391 xab_pm6(73, 8) = 1.7510830164_dp 6392 xab_pm6(73, 9) = 3.1465198994_dp 6393 xab_pm6(73, 11) = 8.2761297226_dp 6394 xab_pm6(73, 15) = 6.2618799210_dp 6395 xab_pm6(73, 16) = 2.9759800434_dp 6396 xab_pm6(73, 17) = 0.5164129734_dp 6397 xab_pm6(73, 19) = 2.0267000198_dp 6398 xab_pm6(73, 35) = 0.7914450169_dp 6399 xab_pm6(73, 53) = 6.5515508652_dp 6400 xab_pm6(73, 73) = 10.9870529175_dp 6401 xab_pm6(74, 1) = 1.8322700262_dp 6402 xab_pm6(74, 6) = 1.1607700586_dp 6403 xab_pm6(74, 7) = 0.4783500135_dp 6404 xab_pm6(74, 8) = 0.3490099907_dp 6405 xab_pm6(74, 9) = 0.2138900012_dp 6406 xab_pm6(74, 11) = 8.2760400772_dp 6407 xab_pm6(74, 15) = 5.9538598061_dp 6408 xab_pm6(74, 16) = 0.4886299968_dp 6409 xab_pm6(74, 17) = 0.2779999971_dp 6410 xab_pm6(74, 19) = 2.0266098976_dp 6411 xab_pm6(74, 35) = 0.3723900020_dp 6412 xab_pm6(74, 53) = 1.0773700476_dp 6413 xab_pm6(74, 74) = 7.4713897705_dp 6414 xab_pm6(75, 1) = 0.3458940089_dp 6415 xab_pm6(75, 6) = 0.6906870008_dp 6416 xab_pm6(75, 7) = 0.4452129900_dp 6417 xab_pm6(75, 8) = 0.6359599829_dp 6418 xab_pm6(75, 9) = 0.5359659791_dp 6419 xab_pm6(75, 14) = 0.8494499922_dp 6420 xab_pm6(75, 15) = 0.9669420123_dp 6421 xab_pm6(75, 16) = 0.0688740015_dp 6422 xab_pm6(75, 17) = 0.1463190019_dp 6423 xab_pm6(75, 32) = 2.1515800953_dp 6424 xab_pm6(75, 34) = 2.2021400928_dp 6425 xab_pm6(75, 35) = 0.2875280082_dp 6426 xab_pm6(75, 51) = 2.2757799625_dp 6427 xab_pm6(75, 53) = 3.5592861176_dp 6428 xab_pm6(75, 75) = 4.4888520241_dp 6429 xab_pm6(76, 1) = 4.3938698769_dp 6430 xab_pm6(76, 6) = 0.4984099865_dp 6431 xab_pm6(76, 7) = 0.0808700025_dp 6432 xab_pm6(76, 8) = 0.1843000054_dp 6433 xab_pm6(76, 9) = 0.1400499940_dp 6434 xab_pm6(76, 11) = 8.2757501602_dp 6435 xab_pm6(76, 15) = 6.0583000183_dp 6436 xab_pm6(76, 16) = 4.1860499382_dp 6437 xab_pm6(76, 17) = 0.3279199898_dp 6438 xab_pm6(76, 19) = 2.0263199806_dp 6439 xab_pm6(76, 35) = 0.3824299872_dp 6440 xab_pm6(76, 53) = 2.1991899014_dp 6441 xab_pm6(76, 76) = 0.8304399848_dp 6442 xab_pm6(77, 1) = 0.0580470003_dp 6443 xab_pm6(77, 6) = 0.1150470003_dp 6444 xab_pm6(77, 7) = 8.5186395645_dp 6445 xab_pm6(77, 8) = 9.6254024506_dp 6446 xab_pm6(77, 9) = 1.4996390343_dp 6447 xab_pm6(77, 11) = 8.2758302689_dp 6448 xab_pm6(77, 15) = 6.2846698761_dp 6449 xab_pm6(77, 16) = 4.1357321739_dp 6450 xab_pm6(77, 17) = 0.2589159906_dp 6451 xab_pm6(77, 19) = 2.0264000893_dp 6452 xab_pm6(77, 35) = 0.1718789935_dp 6453 xab_pm6(77, 53) = 1.4971480370_dp 6454 xab_pm6(77, 77) = 11.1751928329_dp 6455 xab_pm6(78, 1) = 8.9240150452_dp 6456 xab_pm6(78, 6) = 3.4934029579_dp 6457 xab_pm6(78, 7) = 0.5407299995_dp 6458 xab_pm6(78, 8) = 0.4877560139_dp 6459 xab_pm6(78, 9) = 5.6170139313_dp 6460 xab_pm6(78, 13) = 1.0569299459_dp 6461 xab_pm6(78, 14) = 0.0999900028_dp 6462 xab_pm6(78, 15) = 0.2337120026_dp 6463 xab_pm6(78, 16) = 2.2242629528_dp 6464 xab_pm6(78, 17) = 0.3410010040_dp 6465 xab_pm6(78, 35) = 0.5203610063_dp 6466 xab_pm6(78, 53) = 4.6012477875_dp 6467 xab_pm6(78, 78) = 9.0102519989_dp 6468 xab_pm6(79, 1) = 2.6052830219_dp 6469 xab_pm6(79, 6) = 21.4856338501_dp 6470 xab_pm6(79, 7) = 0.2220589966_dp 6471 xab_pm6(79, 8) = 0.0771920010_dp 6472 xab_pm6(79, 9) = 9.5943841934_dp 6473 xab_pm6(79, 13) = 1.0571399927_dp 6474 xab_pm6(79, 15) = 0.0670010000_dp 6475 xab_pm6(79, 16) = 21.6191444397_dp 6476 xab_pm6(79, 17) = 2.2577021122_dp 6477 xab_pm6(79, 35) = 0.0042369999_dp 6478 xab_pm6(79, 53) = 0.0088160001_dp 6479 xab_pm6(79, 79) = 0.0130909998_dp 6480 xab_pm6(80, 1) = 0.7993990183_dp 6481 xab_pm6(80, 6) = 0.1471280009_dp 6482 xab_pm6(80, 7) = 0.0502399988_dp 6483 xab_pm6(80, 8) = 0.2407200038_dp 6484 xab_pm6(80, 9) = 0.1138269976_dp 6485 xab_pm6(80, 14) = 3.6807401180_dp 6486 xab_pm6(80, 15) = 0.2149509937_dp 6487 xab_pm6(80, 16) = 0.3473829925_dp 6488 xab_pm6(80, 17) = 0.0536600016_dp 6489 xab_pm6(80, 22) = 2.9572000504_dp 6490 xab_pm6(80, 35) = 0.1723629981_dp 6491 xab_pm6(80, 52) = 0.2127320021_dp 6492 xab_pm6(80, 53) = 0.3420580029_dp 6493 xab_pm6(80, 80) = 0.4232760072_dp 6494 xab_pm6(81, 1) = 0.1382050067_dp 6495 xab_pm6(81, 5) = 10.5043382645_dp 6496 xab_pm6(81, 6) = 0.5828949809_dp 6497 xab_pm6(81, 7) = 0.1588120013_dp 6498 xab_pm6(81, 8) = 0.6369060278_dp 6499 xab_pm6(81, 9) = 0.2261659950_dp 6500 xab_pm6(81, 16) = 0.3034259975_dp 6501 xab_pm6(81, 17) = 0.1620370001_dp 6502 xab_pm6(81, 35) = 0.2968359888_dp 6503 xab_pm6(81, 53) = 0.4300329983_dp 6504 xab_pm6(81, 81) = 9.5351266861_dp 6505 xab_pm6(82, 1) = 0.8400959969_dp 6506 xab_pm6(82, 3) = 1.2850639820_dp 6507 xab_pm6(82, 5) = 1.1381570101_dp 6508 xab_pm6(82, 6) = 0.4046559930_dp 6509 xab_pm6(82, 7) = 0.3357869983_dp 6510 xab_pm6(82, 8) = 0.7825059891_dp 6511 xab_pm6(82, 9) = 8.3685617447_dp 6512 xab_pm6(82, 15) = 5.0331997871_dp 6513 xab_pm6(82, 16) = 0.1751500070_dp 6514 xab_pm6(82, 17) = 0.1648139954_dp 6515 xab_pm6(82, 23) = 1.0000000000_dp 6516 xab_pm6(82, 24) = 1.0291099548_dp 6517 xab_pm6(82, 30) = 1.0000000000_dp 6518 xab_pm6(82, 34) = 0.1111949980_dp 6519 xab_pm6(82, 35) = 0.1482290030_dp 6520 xab_pm6(82, 41) = 1.0000000000_dp 6521 xab_pm6(82, 42) = 5.0000000000_dp 6522 xab_pm6(82, 52) = 0.8090419769_dp 6523 xab_pm6(82, 53) = 0.2674260139_dp 6524 xab_pm6(82, 82) = 2.3623430729_dp 6525 xab_pm6(83, 1) = 1.3974620104_dp 6526 xab_pm6(83, 3) = 0.6953200102_dp 6527 xab_pm6(83, 6) = 0.5761790276_dp 6528 xab_pm6(83, 7) = 0.1527380049_dp 6529 xab_pm6(83, 8) = 0.3330419958_dp 6530 xab_pm6(83, 9) = 1.0353239775_dp 6531 xab_pm6(83, 16) = 0.6209970117_dp 6532 xab_pm6(83, 17) = 0.3268710077_dp 6533 xab_pm6(83, 34) = 0.6512079835_dp 6534 xab_pm6(83, 35) = 0.3811700046_dp 6535 xab_pm6(83, 53) = 0.8623769879_dp 6536 xab_pm6(83, 83) = 1.1682139635_dp 6537 6538 aab_pm6(1, 1) = 3.5409419537_dp 6539 aab_pm6(2, 1) = 2.9898810387_dp 6540 aab_pm6(2, 2) = 3.7835590839_dp 6541 aab_pm6(3, 1) = 2.1362650394_dp 6542 aab_pm6(3, 2) = 3.1124029160_dp 6543 aab_pm6(3, 3) = 4.7146739960_dp 6544 aab_pm6(4, 1) = 2.4754180908_dp 6545 aab_pm6(4, 2) = 3.3067018986_dp 6546 aab_pm6(4, 3) = 2.2367279530_dp 6547 aab_pm6(4, 4) = 1.4999070168_dp 6548 aab_pm6(5, 1) = 2.6152310371_dp 6549 aab_pm6(5, 2) = 3.1631400585_dp 6550 aab_pm6(5, 3) = 3.7593970299_dp 6551 aab_pm6(5, 4) = 1.8889980316_dp 6552 aab_pm6(5, 5) = 3.3186240196_dp 6553 aab_pm6(6, 1) = 1.0278060000_dp 6554 aab_pm6(6, 2) = 3.0427050591_dp 6555 aab_pm6(6, 3) = 3.2418739796_dp 6556 aab_pm6(6, 4) = 4.2128820419_dp 6557 aab_pm6(6, 5) = 2.9190070629_dp 6558 aab_pm6(6, 6) = 2.6137130260_dp 6559 aab_pm6(7, 1) = 0.9694060087_dp 6560 aab_pm6(7, 2) = 2.8143389225_dp 6561 aab_pm6(7, 3) = 2.6406230927_dp 6562 aab_pm6(7, 4) = 2.5808949471_dp 6563 aab_pm6(7, 5) = 2.4770040512_dp 6564 aab_pm6(7, 6) = 2.6861081123_dp 6565 aab_pm6(7, 7) = 2.5745019913_dp 6566 aab_pm6(8, 1) = 1.2609419823_dp 6567 aab_pm6(8, 2) = 3.6537749767_dp 6568 aab_pm6(8, 3) = 2.5844419003_dp 6569 aab_pm6(8, 4) = 3.0518670082_dp 6570 aab_pm6(8, 5) = 2.6953508854_dp 6571 aab_pm6(8, 6) = 2.8896069527_dp 6572 aab_pm6(8, 7) = 2.7842919827_dp 6573 aab_pm6(8, 8) = 2.6239979267_dp 6574 aab_pm6(9, 1) = 3.1367399693_dp 6575 aab_pm6(9, 2) = 2.8565430641_dp 6576 aab_pm6(9, 3) = 3.0439009666_dp 6577 aab_pm6(9, 4) = 3.7269229889_dp 6578 aab_pm6(9, 5) = 2.8238370419_dp 6579 aab_pm6(9, 6) = 3.0276000500_dp 6580 aab_pm6(9, 7) = 2.8566460609_dp 6581 aab_pm6(9, 8) = 3.0154440403_dp 6582 aab_pm6(9, 9) = 3.1757590771_dp 6583 aab_pm6(10, 1) = 5.9996800423_dp 6584 aab_pm6(10, 2) = 3.6777579784_dp 6585 aab_pm6(10, 3) = 2.1936659813_dp 6586 aab_pm6(10, 4) = 1.3165880442_dp 6587 aab_pm6(10, 5) = 2.7561900616_dp 6588 aab_pm6(10, 6) = 3.4411880970_dp 6589 aab_pm6(10, 7) = 4.4263701439_dp 6590 aab_pm6(10, 8) = 2.8895869255_dp 6591 aab_pm6(10, 9) = 3.6756110191_dp 6592 aab_pm6(10, 10) = 3.9745669365_dp 6593 aab_pm6(11, 1) = 0.5003259778_dp 6594 aab_pm6(11, 2) = 1.7030290365_dp 6595 aab_pm6(11, 3) = 1.2672990561_dp 6596 aab_pm6(11, 4) = 1.2554800510_dp 6597 aab_pm6(11, 5) = 1.5699609518_dp 6598 aab_pm6(11, 6) = 2.1960499287_dp 6599 aab_pm6(11, 7) = 2.4943840504_dp 6600 aab_pm6(11, 8) = 1.9814490080_dp 6601 aab_pm6(11, 9) = 2.6195509434_dp 6602 aab_pm6(11, 10) = 1.7742359638_dp 6603 aab_pm6(11, 11) = 0.4464350045_dp 6604 aab_pm6(12, 1) = 2.6515939236_dp 6605 aab_pm6(12, 2) = 2.2106029987_dp 6606 aab_pm6(12, 3) = 1.1843800545_dp 6607 aab_pm6(12, 4) = 1.5575909615_dp 6608 aab_pm6(12, 5) = 2.5274410248_dp 6609 aab_pm6(12, 6) = 3.0409460068_dp 6610 aab_pm6(12, 7) = 2.0791249275_dp 6611 aab_pm6(12, 8) = 2.2515199184_dp 6612 aab_pm6(12, 9) = 3.3622078896_dp 6613 aab_pm6(12, 10) = 2.0316760540_dp 6614 aab_pm6(12, 11) = 1.5067729950_dp 6615 aab_pm6(12, 12) = 1.0935729742_dp 6616 aab_pm6(13, 1) = 2.0259959698_dp 6617 aab_pm6(13, 2) = 2.2558300495_dp 6618 aab_pm6(13, 3) = 1.5815930367_dp 6619 aab_pm6(13, 4) = 1.9382369518_dp 6620 aab_pm6(13, 5) = 2.0595688820_dp 6621 aab_pm6(13, 6) = 2.2674400806_dp 6622 aab_pm6(13, 7) = 2.0097539425_dp 6623 aab_pm6(13, 8) = 2.4986600876_dp 6624 aab_pm6(13, 9) = 3.0842580795_dp 6625 aab_pm6(13, 10) = 2.4478690624_dp 6626 aab_pm6(13, 11) = 1.2028709650_dp 6627 aab_pm6(13, 12) = 1.9725300074_dp 6628 aab_pm6(13, 13) = 1.3877140284_dp 6629 aab_pm6(14, 1) = 1.8969500065_dp 6630 aab_pm6(14, 2) = 2.0404980183_dp 6631 aab_pm6(14, 3) = 1.7896089554_dp 6632 aab_pm6(14, 4) = 1.2631319761_dp 6633 aab_pm6(14, 5) = 1.9826530218_dp 6634 aab_pm6(14, 6) = 1.9844980240_dp 6635 aab_pm6(14, 7) = 1.8189879656_dp 6636 aab_pm6(14, 8) = 1.9235999584_dp 6637 aab_pm6(14, 9) = 2.1310279369_dp 6638 aab_pm6(14, 10) = 2.8677840233_dp 6639 aab_pm6(14, 11) = 2.0076150894_dp 6640 aab_pm6(14, 12) = 3.1397490501_dp 6641 aab_pm6(14, 13) = 1.8999999762_dp 6642 aab_pm6(14, 14) = 1.3289999962_dp 6643 aab_pm6(15, 1) = 1.9265370369_dp 6644 aab_pm6(15, 2) = 2.0931580067_dp 6645 aab_pm6(15, 3) = 1.3945440054_dp 6646 aab_pm6(15, 4) = 1.8000700474_dp 6647 aab_pm6(15, 5) = 1.9231679440_dp 6648 aab_pm6(15, 6) = 1.9946529865_dp 6649 aab_pm6(15, 7) = 2.1470420361_dp 6650 aab_pm6(15, 8) = 2.2207679749_dp 6651 aab_pm6(15, 9) = 2.2343559265_dp 6652 aab_pm6(15, 10) = 2.2190361023_dp 6653 aab_pm6(15, 11) = 1.5003199577_dp 6654 aab_pm6(15, 12) = 1.3837729692_dp 6655 aab_pm6(15, 13) = 1.9807269573_dp 6656 aab_pm6(15, 14) = 3.3134660721_dp 6657 aab_pm6(15, 15) = 1.5057920218_dp 6658 aab_pm6(16, 1) = 2.2159750462_dp 6659 aab_pm6(16, 2) = 1.9591490030_dp 6660 aab_pm6(16, 3) = 2.2942750454_dp 6661 aab_pm6(16, 4) = 2.7817358971_dp 6662 aab_pm6(16, 5) = 2.4036960602_dp 6663 aab_pm6(16, 6) = 2.2103049755_dp 6664 aab_pm6(16, 7) = 2.2899899483_dp 6665 aab_pm6(16, 8) = 2.3832890987_dp 6666 aab_pm6(16, 9) = 2.1871860027_dp 6667 aab_pm6(16, 10) = 2.7870581150_dp 6668 aab_pm6(16, 11) = 1.4008500576_dp 6669 aab_pm6(16, 12) = 1.5001629591_dp 6670 aab_pm6(16, 13) = 1.9767049551_dp 6671 aab_pm6(16, 14) = 1.8859159946_dp 6672 aab_pm6(16, 15) = 1.5953249931_dp 6673 aab_pm6(16, 16) = 1.7945560217_dp 6674 aab_pm6(17, 1) = 2.4028859138_dp 6675 aab_pm6(17, 2) = 1.6716769934_dp 6676 aab_pm6(17, 3) = 2.7830009460_dp 6677 aab_pm6(17, 4) = 2.8226759434_dp 6678 aab_pm6(17, 5) = 2.2593228817_dp 6679 aab_pm6(17, 6) = 2.1621971130_dp 6680 aab_pm6(17, 7) = 2.1721339226_dp 6681 aab_pm6(17, 8) = 2.3232359886_dp 6682 aab_pm6(17, 9) = 2.3132700920_dp 6683 aab_pm6(17, 10) = 1.7031509876_dp 6684 aab_pm6(17, 11) = 1.8164290190_dp 6685 aab_pm6(17, 12) = 2.3918058872_dp 6686 aab_pm6(17, 13) = 2.1259388924_dp 6687 aab_pm6(17, 14) = 1.6849780083_dp 6688 aab_pm6(17, 15) = 1.4683059454_dp 6689 aab_pm6(17, 16) = 1.7154350281_dp 6690 aab_pm6(17, 17) = 1.8232389688_dp 6691 aab_pm6(18, 1) = 4.0561671257_dp 6692 aab_pm6(18, 2) = 2.7165620327_dp 6693 aab_pm6(18, 3) = 3.1228950024_dp 6694 aab_pm6(18, 4) = 3.0440070629_dp 6695 aab_pm6(18, 5) = 2.4154710770_dp 6696 aab_pm6(18, 6) = 1.4713089466_dp 6697 aab_pm6(18, 7) = 2.3268051147_dp 6698 aab_pm6(18, 8) = 2.2406730652_dp 6699 aab_pm6(18, 9) = 3.9206581116_dp 6700 aab_pm6(18, 10) = 2.9637470245_dp 6701 aab_pm6(18, 11) = 2.1676769257_dp 6702 aab_pm6(18, 12) = 2.0926640034_dp 6703 aab_pm6(18, 13) = 2.6451649666_dp 6704 aab_pm6(18, 14) = 1.7803499699_dp 6705 aab_pm6(18, 15) = 4.3725161552_dp 6706 aab_pm6(18, 16) = 2.0493979454_dp 6707 aab_pm6(18, 17) = 2.5544490814_dp 6708 aab_pm6(18, 18) = 2.3064320087_dp 6709 aab_pm6(19, 1) = 0.6481729746_dp 6710 aab_pm6(19, 2) = 1.4185010195_dp 6711 aab_pm6(19, 3) = 1.0364869833_dp 6712 aab_pm6(19, 4) = 1.9318879843_dp 6713 aab_pm6(19, 5) = 2.0317680836_dp 6714 aab_pm6(19, 6) = 2.2417569160_dp 6715 aab_pm6(19, 7) = 2.3258590698_dp 6716 aab_pm6(19, 8) = 1.5085710287_dp 6717 aab_pm6(19, 9) = 3.1828169823_dp 6718 aab_pm6(19, 10) = 1.1380209923_dp 6719 aab_pm6(19, 11) = 0.8843070269_dp 6720 aab_pm6(19, 12) = 0.8848099709_dp 6721 aab_pm6(19, 13) = 1.9760760069_dp 6722 aab_pm6(19, 14) = 1.6759300232_dp 6723 aab_pm6(19, 15) = 1.4437379837_dp 6724 aab_pm6(19, 16) = 2.5121560097_dp 6725 aab_pm6(19, 17) = 1.6221630573_dp 6726 aab_pm6(19, 18) = 2.3028030396_dp 6727 aab_pm6(19, 19) = 1.4355139732_dp 6728 aab_pm6(20, 1) = 2.1418590546_dp 6729 aab_pm6(20, 2) = 1.7198469639_dp 6730 aab_pm6(20, 5) = 1.7000099421_dp 6731 aab_pm6(20, 6) = 1.0353050232_dp 6732 aab_pm6(20, 7) = 2.3866000175_dp 6733 aab_pm6(20, 8) = 3.2638969421_dp 6734 aab_pm6(20, 9) = 2.6450529099_dp 6735 aab_pm6(20, 10) = 0.9545300007_dp 6736 aab_pm6(20, 11) = 3.1071040630_dp 6737 aab_pm6(20, 12) = 2.2997999191_dp 6738 aab_pm6(20, 13) = 1.6125650406_dp 6739 aab_pm6(20, 14) = 1.2187880278_dp 6740 aab_pm6(20, 15) = 1.0241420269_dp 6741 aab_pm6(20, 16) = 0.9581710100_dp 6742 aab_pm6(20, 17) = 2.3833909035_dp 6743 aab_pm6(20, 18) = 1.0348809958_dp 6744 aab_pm6(20, 19) = 1.1191999912_dp 6745 aab_pm6(20, 20) = 1.8896739483_dp 6746 aab_pm6(21, 1) = 1.1794849634_dp 6747 aab_pm6(21, 6) = 2.6304900646_dp 6748 aab_pm6(21, 7) = 2.2700040340_dp 6749 aab_pm6(21, 8) = 2.2565159798_dp 6750 aab_pm6(21, 9) = 3.1079850197_dp 6751 aab_pm6(21, 13) = 1.0035500526_dp 6752 aab_pm6(21, 14) = 2.0168700218_dp 6753 aab_pm6(21, 15) = 0.8681650162_dp 6754 aab_pm6(21, 16) = 0.4229390025_dp 6755 aab_pm6(21, 17) = 2.1414740086_dp 6756 aab_pm6(21, 21) = 1.1328380108_dp 6757 aab_pm6(22, 1) = 0.8326690197_dp 6758 aab_pm6(22, 5) = 1.6287100315_dp 6759 aab_pm6(22, 6) = 1.5979729891_dp 6760 aab_pm6(22, 7) = 1.6786860228_dp 6761 aab_pm6(22, 8) = 1.7891180515_dp 6762 aab_pm6(22, 9) = 2.3070869446_dp 6763 aab_pm6(22, 12) = 1.9113399982_dp 6764 aab_pm6(22, 13) = 1.3694859743_dp 6765 aab_pm6(22, 14) = 2.8560380936_dp 6766 aab_pm6(22, 15) = 2.1519289017_dp 6767 aab_pm6(22, 16) = 1.8464390039_dp 6768 aab_pm6(22, 17) = 1.4610340595_dp 6769 aab_pm6(22, 20) = 2.0000000000_dp 6770 aab_pm6(22, 22) = 2.6485970020_dp 6771 aab_pm6(23, 1) = 1.2801330090_dp 6772 aab_pm6(23, 6) = 2.7898550034_dp 6773 aab_pm6(23, 7) = 1.6075400114_dp 6774 aab_pm6(23, 8) = 1.6239730120_dp 6775 aab_pm6(23, 9) = 1.8251600266_dp 6776 aab_pm6(23, 11) = 2.5510098934_dp 6777 aab_pm6(23, 15) = 2.5491540432_dp 6778 aab_pm6(23, 16) = 2.7041239738_dp 6779 aab_pm6(23, 17) = 1.6885290146_dp 6780 aab_pm6(23, 19) = 4.5213599205_dp 6781 aab_pm6(23, 23) = 4.8323907852_dp 6782 aab_pm6(24, 1) = 0.8826609850_dp 6783 aab_pm6(24, 6) = 3.6567540169_dp 6784 aab_pm6(24, 7) = 3.0291860104_dp 6785 aab_pm6(24, 8) = 2.5000000000_dp 6786 aab_pm6(24, 9) = 2.7165210247_dp 6787 aab_pm6(24, 11) = 2.2950561047_dp 6788 aab_pm6(24, 14) = 1.8607599735_dp 6789 aab_pm6(24, 15) = 1.6953829527_dp 6790 aab_pm6(24, 16) = 2.2609779835_dp 6791 aab_pm6(24, 17) = 2.1526179314_dp 6792 aab_pm6(24, 19) = 2.0000000000_dp 6793 aab_pm6(24, 24) = 4.6554188728_dp 6794 aab_pm6(25, 1) = 2.3099400997_dp 6795 aab_pm6(25, 6) = 3.0007500648_dp 6796 aab_pm6(25, 7) = 2.9214699268_dp 6797 aab_pm6(25, 8) = 2.5775399208_dp 6798 aab_pm6(25, 9) = 2.7919499874_dp 6799 aab_pm6(25, 13) = 1.7683600187_dp 6800 aab_pm6(25, 14) = 1.9379589558_dp 6801 aab_pm6(25, 15) = 1.9470200539_dp 6802 aab_pm6(25, 16) = 2.4825100899_dp 6803 aab_pm6(25, 17) = 1.6570099592_dp 6804 aab_pm6(25, 20) = 1.4914400578_dp 6805 aab_pm6(25, 25) = 2.6654200554_dp 6806 aab_pm6(26, 1) = 0.8544880152_dp 6807 aab_pm6(26, 6) = 3.9913430214_dp 6808 aab_pm6(26, 7) = 2.5004858971_dp 6809 aab_pm6(26, 8) = 1.7263129950_dp 6810 aab_pm6(26, 9) = 4.2947068214_dp 6811 aab_pm6(26, 15) = 2.5675339699_dp 6812 aab_pm6(26, 16) = 0.9889910221_dp 6813 aab_pm6(26, 17) = 1.2297929525_dp 6814 aab_pm6(26, 19) = 2.0000000000_dp 6815 aab_pm6(26, 26) = 2.7207849026_dp 6816 aab_pm6(27, 1) = 2.9665179253_dp 6817 aab_pm6(27, 6) = 3.7162330151_dp 6818 aab_pm6(27, 7) = 3.6186380386_dp 6819 aab_pm6(27, 8) = 3.7269110680_dp 6820 aab_pm6(27, 9) = 3.9563469887_dp 6821 aab_pm6(27, 14) = 2.4698050022_dp 6822 aab_pm6(27, 15) = 1.1525050402_dp 6823 aab_pm6(27, 16) = 2.4292550087_dp 6824 aab_pm6(27, 17) = 3.2174971104_dp 6825 aab_pm6(27, 27) = 3.2881660461_dp 6826 aab_pm6(28, 1) = 2.6352798939_dp 6827 aab_pm6(28, 6) = 4.2855129242_dp 6828 aab_pm6(28, 7) = 3.8452150822_dp 6829 aab_pm6(28, 8) = 2.9372320175_dp 6830 aab_pm6(28, 9) = 3.4402410984_dp 6831 aab_pm6(28, 14) = 2.0688810349_dp 6832 aab_pm6(28, 15) = 3.2602829933_dp 6833 aab_pm6(28, 16) = 2.0027520657_dp 6834 aab_pm6(28, 17) = 2.2005119324_dp 6835 aab_pm6(28, 28) = 1.0979599953_dp 6836 aab_pm6(29, 1) = 2.3353590965_dp 6837 aab_pm6(29, 6) = 4.6387729645_dp 6838 aab_pm6(29, 7) = 4.2143368721_dp 6839 aab_pm6(29, 8) = 3.9599509239_dp 6840 aab_pm6(29, 9) = 4.4788317680_dp 6841 aab_pm6(29, 15) = 0.2106399983_dp 6842 aab_pm6(29, 16) = 0.2731119990_dp 6843 aab_pm6(29, 17) = 2.7765309811_dp 6844 aab_pm6(29, 29) = 3.6168460846_dp 6845 aab_pm6(30, 1) = 1.9878909588_dp 6846 aab_pm6(30, 6) = 1.8023270369_dp 6847 aab_pm6(30, 7) = 1.8445789814_dp 6848 aab_pm6(30, 8) = 2.3350539207_dp 6849 aab_pm6(30, 9) = 2.4100210667_dp 6850 aab_pm6(30, 14) = 1.8320579529_dp 6851 aab_pm6(30, 15) = 1.2204799652_dp 6852 aab_pm6(30, 16) = 1.4550000429_dp 6853 aab_pm6(30, 17) = 1.6251759529_dp 6854 aab_pm6(30, 20) = 1.1191799641_dp 6855 aab_pm6(30, 30) = 0.9290000200_dp 6856 aab_pm6(31, 1) = 1.8473500013_dp 6857 aab_pm6(31, 6) = 2.3254098892_dp 6858 aab_pm6(31, 7) = 2.1218199730_dp 6859 aab_pm6(31, 8) = 2.3483469486_dp 6860 aab_pm6(31, 9) = 2.6798689365_dp 6861 aab_pm6(31, 14) = 1.9137799740_dp 6862 aab_pm6(31, 15) = 2.9796500206_dp 6863 aab_pm6(31, 16) = 2.2321081161_dp 6864 aab_pm6(31, 17) = 2.0247099400_dp 6865 aab_pm6(31, 31) = 1.3346430063_dp 6866 aab_pm6(32, 1) = 2.2067930698_dp 6867 aab_pm6(32, 6) = 2.2574689388_dp 6868 aab_pm6(32, 7) = 1.9882260561_dp 6869 aab_pm6(32, 8) = 2.1394131184_dp 6870 aab_pm6(32, 9) = 2.3847770691_dp 6871 aab_pm6(32, 14) = 0.2997210026_dp 6872 aab_pm6(32, 15) = 2.4692909718_dp 6873 aab_pm6(32, 16) = 2.0245881081_dp 6874 aab_pm6(32, 17) = 1.7712279558_dp 6875 aab_pm6(32, 25) = 2.3828339577_dp 6876 aab_pm6(32, 27) = 2.8526101112_dp 6877 aab_pm6(32, 32) = 2.0190000534_dp 6878 aab_pm6(33, 1) = 1.9935270548_dp 6879 aab_pm6(33, 6) = 1.8550690413_dp 6880 aab_pm6(33, 7) = 1.4965430498_dp 6881 aab_pm6(33, 8) = 2.0039501190_dp 6882 aab_pm6(33, 9) = 2.0125830173_dp 6883 aab_pm6(33, 13) = 1.1527860165_dp 6884 aab_pm6(33, 14) = 1.9155999422_dp 6885 aab_pm6(33, 16) = 1.9543679953_dp 6886 aab_pm6(33, 17) = 1.6910699606_dp 6887 aab_pm6(33, 22) = 1.9329110384_dp 6888 aab_pm6(33, 27) = 3.3681399822_dp 6889 aab_pm6(33, 30) = 1.4591300488_dp 6890 aab_pm6(33, 31) = 1.7309770584_dp 6891 aab_pm6(33, 33) = 1.5882639885_dp 6892 aab_pm6(34, 1) = 2.0350680351_dp 6893 aab_pm6(34, 6) = 2.3871181011_dp 6894 aab_pm6(34, 7) = 1.9377640486_dp 6895 aab_pm6(34, 8) = 2.4842629433_dp 6896 aab_pm6(34, 9) = 2.3021800518_dp 6897 aab_pm6(34, 14) = 1.5298169851_dp 6898 aab_pm6(34, 15) = 1.0481829643_dp 6899 aab_pm6(34, 16) = 1.4796060324_dp 6900 aab_pm6(34, 17) = 2.1288609505_dp 6901 aab_pm6(34, 25) = 2.6480379105_dp 6902 aab_pm6(34, 27) = 2.5234498978_dp 6903 aab_pm6(34, 30) = 1.1862419844_dp 6904 aab_pm6(34, 32) = 2.6690568924_dp 6905 aab_pm6(34, 33) = 1.6652799845_dp 6906 aab_pm6(34, 34) = 1.7958940268_dp 6907 aab_pm6(35, 1) = 2.1928029060_dp 6908 aab_pm6(35, 2) = 2.1282749176_dp 6909 aab_pm6(35, 3) = 2.0744409561_dp 6910 aab_pm6(35, 4) = 2.3671460152_dp 6911 aab_pm6(35, 5) = 2.3078899384_dp 6912 aab_pm6(35, 6) = 2.0150859356_dp 6913 aab_pm6(35, 7) = 4.2249011993_dp 6914 aab_pm6(35, 8) = 2.2830460072_dp 6915 aab_pm6(35, 9) = 2.0317649841_dp 6916 aab_pm6(35, 10) = 2.4641718864_dp 6917 aab_pm6(35, 11) = 1.6222180128_dp 6918 aab_pm6(35, 12) = 2.1956970692_dp 6919 aab_pm6(35, 13) = 1.8941409588_dp 6920 aab_pm6(35, 14) = 1.5708249807_dp 6921 aab_pm6(35, 15) = 1.4021389484_dp 6922 aab_pm6(35, 16) = 1.5098739862_dp 6923 aab_pm6(35, 17) = 1.7103309631_dp 6924 aab_pm6(35, 18) = 2.4508008957_dp 6925 aab_pm6(35, 19) = 1.6160930395_dp 6926 aab_pm6(35, 20) = 2.0784049034_dp 6927 aab_pm6(35, 21) = 1.7934859991_dp 6928 aab_pm6(35, 22) = 1.6748470068_dp 6929 aab_pm6(35, 23) = 1.9029040337_dp 6930 aab_pm6(35, 24) = 1.5660279989_dp 6931 aab_pm6(35, 25) = 2.2838199139_dp 6932 aab_pm6(35, 26) = 3.6417820454_dp 6933 aab_pm6(35, 27) = 2.6326880455_dp 6934 aab_pm6(35, 28) = 2.7721359730_dp 6935 aab_pm6(35, 29) = 5.8264069557_dp 6936 aab_pm6(35, 30) = 1.4161200523_dp 6937 aab_pm6(35, 31) = 1.8191050291_dp 6938 aab_pm6(35, 32) = 1.6023659706_dp 6939 aab_pm6(35, 33) = 1.5201699734_dp 6940 aab_pm6(35, 34) = 1.4837130308_dp 6941 aab_pm6(35, 35) = 1.7581460476_dp 6942 aab_pm6(36, 1) = 3.7704529762_dp 6943 aab_pm6(36, 2) = 1.9969429970_dp 6944 aab_pm6(36, 3) = 3.3145620823_dp 6945 aab_pm6(36, 4) = 3.2530479431_dp 6946 aab_pm6(36, 5) = 2.3631689548_dp 6947 aab_pm6(36, 6) = 2.0767381191_dp 6948 aab_pm6(36, 7) = 1.6440520287_dp 6949 aab_pm6(36, 8) = 0.2922999859_dp 6950 aab_pm6(36, 9) = 3.4523210526_dp 6951 aab_pm6(36, 10) = 2.8136789799_dp 6952 aab_pm6(36, 11) = 2.4805979729_dp 6953 aab_pm6(36, 12) = 1.3914870024_dp 6954 aab_pm6(36, 13) = 2.4671308994_dp 6955 aab_pm6(36, 14) = 1.7640999556_dp 6956 aab_pm6(36, 17) = 1.8849740028_dp 6957 aab_pm6(36, 18) = 1.9951250553_dp 6958 aab_pm6(36, 19) = 2.1824870110_dp 6959 aab_pm6(36, 20) = 1.3051970005_dp 6960 aab_pm6(36, 35) = 1.5290060043_dp 6961 aab_pm6(36, 36) = 1.1353189945_dp 6962 aab_pm6(37, 1) = 2.4435560703_dp 6963 aab_pm6(37, 2) = 1.2707409859_dp 6964 aab_pm6(37, 5) = 5.5322389603_dp 6965 aab_pm6(37, 6) = 2.7658300400_dp 6966 aab_pm6(37, 7) = 0.7610470057_dp 6967 aab_pm6(37, 8) = 1.3349080086_dp 6968 aab_pm6(37, 9) = 3.6381220818_dp 6969 aab_pm6(37, 10) = 2.2675909996_dp 6970 aab_pm6(37, 13) = 0.7987740040_dp 6971 aab_pm6(37, 16) = 1.3031840324_dp 6972 aab_pm6(37, 17) = 2.2744109631_dp 6973 aab_pm6(37, 18) = 2.5109770298_dp 6974 aab_pm6(37, 35) = 1.7977659702_dp 6975 aab_pm6(37, 36) = 2.2687530518_dp 6976 aab_pm6(37, 37) = 1.1808179617_dp 6977 aab_pm6(38, 1) = 2.1059141159_dp 6978 aab_pm6(38, 6) = 1.9866880178_dp 6979 aab_pm6(38, 7) = 2.1836290359_dp 6980 aab_pm6(38, 8) = 2.1383988857_dp 6981 aab_pm6(38, 9) = 3.0506660938_dp 6982 aab_pm6(38, 14) = 2.9697799683_dp 6983 aab_pm6(38, 15) = 2.7891499996_dp 6984 aab_pm6(38, 16) = 1.5981060266_dp 6985 aab_pm6(38, 17) = 1.8541899920_dp 6986 aab_pm6(38, 22) = 2.8800299168_dp 6987 aab_pm6(38, 35) = 1.5243159533_dp 6988 aab_pm6(38, 38) = 1.0000400543_dp 6989 aab_pm6(39, 1) = 1.1890530586_dp 6990 aab_pm6(39, 6) = 1.3360940218_dp 6991 aab_pm6(39, 7) = 1.7787959576_dp 6992 aab_pm6(39, 8) = 1.8510299921_dp 6993 aab_pm6(39, 9) = 2.6480460167_dp 6994 aab_pm6(39, 13) = 1.0034999847_dp 6995 aab_pm6(39, 14) = 2.0168199539_dp 6996 aab_pm6(39, 15) = 0.9544500113_dp 6997 aab_pm6(39, 16) = 0.9716879725_dp 6998 aab_pm6(39, 17) = 1.6301519871_dp 6999 aab_pm6(39, 35) = 1.4012080431_dp 7000 aab_pm6(39, 39) = 1.0126810074_dp 7001 aab_pm6(40, 1) = 1.3797030449_dp 7002 aab_pm6(40, 6) = 2.0294270515_dp 7003 aab_pm6(40, 7) = 1.7070829868_dp 7004 aab_pm6(40, 8) = 1.7095700502_dp 7005 aab_pm6(40, 9) = 1.9009250402_dp 7006 aab_pm6(40, 13) = 1.2706199884_dp 7007 aab_pm6(40, 14) = 1.7508330345_dp 7008 aab_pm6(40, 15) = 1.0918580294_dp 7009 aab_pm6(40, 16) = 2.1297609806_dp 7010 aab_pm6(40, 17) = 1.3288350105_dp 7011 aab_pm6(40, 35) = 1.4468679428_dp 7012 aab_pm6(40, 40) = 3.8659679890_dp 7013 aab_pm6(41, 1) = 2.5059120655_dp 7014 aab_pm6(41, 6) = 2.6210119724_dp 7015 aab_pm6(41, 7) = 2.0238630772_dp 7016 aab_pm6(41, 8) = 2.0494890213_dp 7017 aab_pm6(41, 9) = 3.0031569004_dp 7018 aab_pm6(41, 11) = 2.5510098934_dp 7019 aab_pm6(41, 15) = 2.2216079235_dp 7020 aab_pm6(41, 16) = 2.2494819164_dp 7021 aab_pm6(41, 17) = 2.2152750492_dp 7022 aab_pm6(41, 19) = 4.5213599205_dp 7023 aab_pm6(41, 35) = 2.0066781044_dp 7024 aab_pm6(41, 41) = 1.7279410362_dp 7025 aab_pm6(42, 1) = 2.0357480049_dp 7026 aab_pm6(42, 6) = 2.1986720562_dp 7027 aab_pm6(42, 7) = 1.8694750071_dp 7028 aab_pm6(42, 8) = 1.7554240227_dp 7029 aab_pm6(42, 9) = 2.2025930882_dp 7030 aab_pm6(42, 11) = 2.4407699108_dp 7031 aab_pm6(42, 15) = 1.8504409790_dp 7032 aab_pm6(42, 16) = 1.9396580458_dp 7033 aab_pm6(42, 17) = 1.7833620310_dp 7034 aab_pm6(42, 19) = 3.9394199848_dp 7035 aab_pm6(42, 24) = 2.6746160984_dp 7036 aab_pm6(42, 35) = 1.2833340168_dp 7037 aab_pm6(42, 42) = 2.0342540741_dp 7038 aab_pm6(43, 1) = 2.8303449154_dp 7039 aab_pm6(43, 6) = 3.1983261108_dp 7040 aab_pm6(43, 7) = 2.3154170513_dp 7041 aab_pm6(43, 8) = 2.4051899910_dp 7042 aab_pm6(43, 9) = 3.6048150063_dp 7043 aab_pm6(43, 16) = 2.4634010792_dp 7044 aab_pm6(43, 17) = 2.5720429420_dp 7045 aab_pm6(43, 32) = 2.8528199196_dp 7046 aab_pm6(43, 34) = 2.5236599445_dp 7047 aab_pm6(43, 35) = 2.8282639980_dp 7048 aab_pm6(44, 1) = 2.8928990364_dp 7049 aab_pm6(44, 6) = 2.7848329544_dp 7050 aab_pm6(44, 7) = 3.0555040836_dp 7051 aab_pm6(44, 8) = 3.1349399090_dp 7052 aab_pm6(44, 9) = 3.8787109852_dp 7053 aab_pm6(44, 14) = 2.7759099007_dp 7054 aab_pm6(44, 15) = 0.2989160120_dp 7055 aab_pm6(44, 16) = 2.5080759525_dp 7056 aab_pm6(44, 17) = 1.7598830462_dp 7057 aab_pm6(44, 32) = 2.8523199558_dp 7058 aab_pm6(44, 34) = 2.5231599808_dp 7059 aab_pm6(44, 35) = 2.5847349167_dp 7060 aab_pm6(44, 44) = 0.5720559955_dp 7061 aab_pm6(45, 1) = 3.1041650772_dp 7062 aab_pm6(45, 6) = 3.4159910679_dp 7063 aab_pm6(45, 7) = 3.5854620934_dp 7064 aab_pm6(45, 8) = 3.9278299809_dp 7065 aab_pm6(45, 9) = 4.0516538620_dp 7066 aab_pm6(45, 14) = 2.7764899731_dp 7067 aab_pm6(45, 15) = 2.3346068859_dp 7068 aab_pm6(45, 16) = 3.1540060043_dp 7069 aab_pm6(45, 17) = 3.3001298904_dp 7070 aab_pm6(45, 32) = 2.8529000282_dp 7071 aab_pm6(45, 34) = 2.5237400532_dp 7072 aab_pm6(45, 35) = 2.9280819893_dp 7073 aab_pm6(45, 45) = 2.4973280430_dp 7074 aab_pm6(46, 1) = 2.1837608814_dp 7075 aab_pm6(46, 6) = 4.7771921158_dp 7076 aab_pm6(46, 7) = 2.3280460835_dp 7077 aab_pm6(46, 8) = 2.1548669338_dp 7078 aab_pm6(46, 9) = 4.2373118401_dp 7079 aab_pm6(46, 13) = 1.5727200508_dp 7080 aab_pm6(46, 14) = 2.9481999874_dp 7081 aab_pm6(46, 15) = 0.8036299944_dp 7082 aab_pm6(46, 16) = 2.1778008938_dp 7083 aab_pm6(46, 17) = 3.8712430000_dp 7084 aab_pm6(46, 35) = 5.9948787689_dp 7085 aab_pm6(46, 46) = 1.0643750429_dp 7086 aab_pm6(47, 1) = 2.8959360123_dp 7087 aab_pm6(47, 6) = 4.4043359756_dp 7088 aab_pm6(47, 7) = 4.6598711014_dp 7089 aab_pm6(47, 8) = 1.8938740492_dp 7090 aab_pm6(47, 9) = 4.6284232140_dp 7091 aab_pm6(47, 13) = 1.9287999868_dp 7092 aab_pm6(47, 15) = 6.0000061989_dp 7093 aab_pm6(47, 16) = 3.6531209946_dp 7094 aab_pm6(47, 17) = 4.4411759377_dp 7095 aab_pm6(47, 35) = 3.6774909496_dp 7096 aab_pm6(47, 47) = 2.1276450157_dp 7097 aab_pm6(48, 1) = 2.6287479401_dp 7098 aab_pm6(48, 6) = 1.4256780148_dp 7099 aab_pm6(48, 7) = 0.9704229832_dp 7100 aab_pm6(48, 8) = 1.6966730356_dp 7101 aab_pm6(48, 9) = 2.3121349812_dp 7102 aab_pm6(48, 14) = 1.3712249994_dp 7103 aab_pm6(48, 16) = 1.1822019815_dp 7104 aab_pm6(48, 17) = 0.9435470104_dp 7105 aab_pm6(48, 35) = 1.0014510155_dp 7106 aab_pm6(48, 48) = 1.5640439987_dp 7107 aab_pm6(49, 1) = 3.0641438961_dp 7108 aab_pm6(49, 6) = 2.1892719269_dp 7109 aab_pm6(49, 7) = 2.4698679447_dp 7110 aab_pm6(49, 8) = 2.6620950699_dp 7111 aab_pm6(49, 9) = 2.9487969875_dp 7112 aab_pm6(49, 16) = 2.5421309471_dp 7113 aab_pm6(49, 17) = 2.2334051132_dp 7114 aab_pm6(49, 31) = 1.6288700104_dp 7115 aab_pm6(49, 33) = 2.2995519638_dp 7116 aab_pm6(49, 34) = 1.9065719843_dp 7117 aab_pm6(49, 35) = 2.2579569817_dp 7118 aab_pm6(49, 49) = 2.0732409954_dp 7119 aab_pm6(50, 1) = 2.6489100456_dp 7120 aab_pm6(50, 6) = 2.4405379295_dp 7121 aab_pm6(50, 7) = 2.0855889320_dp 7122 aab_pm6(50, 8) = 2.7272601128_dp 7123 aab_pm6(50, 9) = 3.7242860794_dp 7124 aab_pm6(50, 16) = 2.1315419674_dp 7125 aab_pm6(50, 17) = 1.7715220451_dp 7126 aab_pm6(50, 32) = 2.5246329308_dp 7127 aab_pm6(50, 34) = 2.1273770332_dp 7128 aab_pm6(50, 35) = 1.5350890160_dp 7129 aab_pm6(50, 50) = 0.9210000038_dp 7130 aab_pm6(51, 1) = 1.5712720156_dp 7131 aab_pm6(51, 6) = 1.6962059736_dp 7132 aab_pm6(51, 7) = 0.6761149764_dp 7133 aab_pm6(51, 8) = 1.8463840485_dp 7134 aab_pm6(51, 9) = 2.1829218864_dp 7135 aab_pm6(51, 13) = 1.4226410389_dp 7136 aab_pm6(51, 14) = 2.6865899563_dp 7137 aab_pm6(51, 16) = 1.4188369513_dp 7138 aab_pm6(51, 17) = 1.1172870398_dp 7139 aab_pm6(51, 25) = 2.4003200531_dp 7140 aab_pm6(51, 27) = 2.2046298981_dp 7141 aab_pm6(51, 35) = 1.0639159679_dp 7142 aab_pm6(51, 43) = 2.2048499584_dp 7143 aab_pm6(51, 44) = 2.2043499947_dp 7144 aab_pm6(51, 45) = 2.2049300671_dp 7145 aab_pm6(51, 49) = 2.1419329643_dp 7146 aab_pm6(51, 51) = 1.3485349417_dp 7147 aab_pm6(52, 1) = 2.0391299725_dp 7148 aab_pm6(52, 6) = 1.9928159714_dp 7149 aab_pm6(52, 7) = 1.7222690582_dp 7150 aab_pm6(52, 8) = 1.8530639410_dp 7151 aab_pm6(52, 9) = 1.9985760450_dp 7152 aab_pm6(52, 13) = 1.3875410557_dp 7153 aab_pm6(52, 15) = 1.4537179470_dp 7154 aab_pm6(52, 16) = 1.8301700354_dp 7155 aab_pm6(52, 17) = 1.3002599478_dp 7156 aab_pm6(52, 30) = 1.2189290524_dp 7157 aab_pm6(52, 32) = 2.3423719406_dp 7158 aab_pm6(52, 33) = 1.1892529726_dp 7159 aab_pm6(52, 34) = 1.5660079718_dp 7160 aab_pm6(52, 35) = 1.2509399652_dp 7161 aab_pm6(52, 48) = 1.3072619438_dp 7162 aab_pm6(52, 49) = 1.5409879684_dp 7163 aab_pm6(52, 50) = 1.7639410496_dp 7164 aab_pm6(52, 52) = 1.1649780273_dp 7165 aab_pm6(53, 1) = 2.1399130821_dp 7166 aab_pm6(53, 2) = 2.1729838848_dp 7167 aab_pm6(53, 3) = 2.1212511063_dp 7168 aab_pm6(53, 4) = 2.2880229950_dp 7169 aab_pm6(53, 5) = 2.6676049232_dp 7170 aab_pm6(53, 6) = 2.0687100887_dp 7171 aab_pm6(53, 7) = 1.6775180101_dp 7172 aab_pm6(53, 8) = 2.2889189720_dp 7173 aab_pm6(53, 9) = 2.2035799026_dp 7174 aab_pm6(53, 10) = 2.4144148827_dp 7175 aab_pm6(53, 11) = 1.4030900002_dp 7176 aab_pm6(53, 12) = 2.0451369286_dp 7177 aab_pm6(53, 13) = 1.8160680532_dp 7178 aab_pm6(53, 14) = 1.5595790148_dp 7179 aab_pm6(53, 15) = 2.1315929890_dp 7180 aab_pm6(53, 16) = 1.8551100492_dp 7181 aab_pm6(53, 17) = 1.5741610527_dp 7182 aab_pm6(53, 18) = 1.5765869617_dp 7183 aab_pm6(53, 19) = 1.5397139788_dp 7184 aab_pm6(53, 20) = 2.1964900494_dp 7185 aab_pm6(53, 21) = 1.8148839474_dp 7186 aab_pm6(53, 22) = 1.9334690571_dp 7187 aab_pm6(53, 23) = 2.6835200787_dp 7188 aab_pm6(53, 24) = 2.6342239380_dp 7189 aab_pm6(53, 25) = 2.2665998936_dp 7190 aab_pm6(53, 26) = 1.9128290415_dp 7191 aab_pm6(53, 27) = 3.2352039814_dp 7192 aab_pm6(53, 28) = 1.0853430033_dp 7193 aab_pm6(53, 29) = 0.8343049884_dp 7194 aab_pm6(53, 30) = 1.3947620392_dp 7195 aab_pm6(53, 31) = 1.6717289686_dp 7196 aab_pm6(53, 32) = 1.8174250126_dp 7197 aab_pm6(53, 33) = 1.2452620268_dp 7198 aab_pm6(53, 35) = 1.5793759823_dp 7199 aab_pm6(53, 36) = 1.2385740280_dp 7200 aab_pm6(53, 37) = 1.4326750040_dp 7201 aab_pm6(53, 38) = 1.2620420456_dp 7202 aab_pm6(53, 39) = 1.2791099548_dp 7203 aab_pm6(53, 40) = 1.9951820374_dp 7204 aab_pm6(53, 41) = 1.9672509432_dp 7205 aab_pm6(53, 42) = 0.9484609962_dp 7206 aab_pm6(53, 43) = 1.2923120260_dp 7207 aab_pm6(53, 44) = 3.9532029629_dp 7208 aab_pm6(53, 45) = 3.7081699371_dp 7209 aab_pm6(53, 46) = 5.1445441246_dp 7210 aab_pm6(53, 47) = 2.5931611061_dp 7211 aab_pm6(53, 48) = 0.9962379932_dp 7212 aab_pm6(53, 49) = 2.3517580032_dp 7213 aab_pm6(53, 50) = 1.8556330204_dp 7214 aab_pm6(53, 51) = 1.1553150415_dp 7215 aab_pm6(53, 52) = 1.4939509630_dp 7216 aab_pm6(53, 53) = 1.5199249983_dp 7217 aab_pm6(54, 1) = 1.3568609953_dp 7218 aab_pm6(54, 2) = 2.4978320599_dp 7219 aab_pm6(54, 3) = 2.4668951035_dp 7220 aab_pm6(54, 4) = 6.0000028610_dp 7221 aab_pm6(54, 5) = 5.0519571304_dp 7222 aab_pm6(54, 6) = 1.7044399977_dp 7223 aab_pm6(54, 7) = 1.9329520464_dp 7224 aab_pm6(54, 8) = 0.8392329812_dp 7225 aab_pm6(54, 9) = 1.1288119555_dp 7226 aab_pm6(54, 10) = 1.3302019835_dp 7227 aab_pm6(54, 11) = 2.1030030251_dp 7228 aab_pm6(54, 12) = 2.6984140873_dp 7229 aab_pm6(54, 13) = 2.4120390415_dp 7230 aab_pm6(54, 14) = 3.0870599747_dp 7231 aab_pm6(54, 17) = 1.5463960171_dp 7232 aab_pm6(54, 18) = 0.5915200114_dp 7233 aab_pm6(54, 19) = 1.1712499857_dp 7234 aab_pm6(54, 20) = 1.5106530190_dp 7235 aab_pm6(54, 35) = 1.4396179914_dp 7236 aab_pm6(54, 36) = 0.5515609980_dp 7237 aab_pm6(54, 37) = 1.0878230333_dp 7238 aab_pm6(54, 53) = 0.7991549969_dp 7239 aab_pm6(54, 54) = 1.2447619438_dp 7240 aab_pm6(55, 1) = 0.2648819983_dp 7241 aab_pm6(55, 5) = 1.4871100187_dp 7242 aab_pm6(55, 6) = 2.1471040249_dp 7243 aab_pm6(55, 7) = 2.4465320110_dp 7244 aab_pm6(55, 8) = 2.0851390362_dp 7245 aab_pm6(55, 9) = 2.8341000080_dp 7246 aab_pm6(55, 15) = 2.9249529839_dp 7247 aab_pm6(55, 16) = 0.2894119918_dp 7248 aab_pm6(55, 17) = 1.6736630201_dp 7249 aab_pm6(55, 35) = 1.1671890020_dp 7250 aab_pm6(55, 53) = 0.9195619822_dp 7251 aab_pm6(55, 55) = 1.1708430052_dp 7252 aab_pm6(56, 1) = 6.0001349449_dp 7253 aab_pm6(56, 6) = 0.7706260085_dp 7254 aab_pm6(56, 7) = 1.1482330561_dp 7255 aab_pm6(56, 8) = 1.2830179930_dp 7256 aab_pm6(56, 9) = 3.0006179810_dp 7257 aab_pm6(56, 13) = 2.1059238911_dp 7258 aab_pm6(56, 14) = 1.2404199839_dp 7259 aab_pm6(56, 16) = 0.7051879764_dp 7260 aab_pm6(56, 17) = 1.0710439682_dp 7261 aab_pm6(56, 22) = 2.1760399342_dp 7262 aab_pm6(56, 35) = 1.1903460026_dp 7263 aab_pm6(56, 53) = 0.9825279713_dp 7264 aab_pm6(56, 56) = 0.3392690122_dp 7265 aab_pm6(57, 1) = 0.8336669803_dp 7266 aab_pm6(57, 6) = 0.6048690081_dp 7267 aab_pm6(57, 7) = 0.7588809729_dp 7268 aab_pm6(57, 8) = 1.3183330297_dp 7269 aab_pm6(57, 9) = 2.3793349266_dp 7270 aab_pm6(57, 13) = 1.0035099983_dp 7271 aab_pm6(57, 14) = 2.0168199539_dp 7272 aab_pm6(57, 15) = 0.9544500113_dp 7273 aab_pm6(57, 16) = 1.8341289759_dp 7274 aab_pm6(57, 17) = 0.9937530160_dp 7275 aab_pm6(57, 35) = 0.7581840158_dp 7276 aab_pm6(57, 53) = 0.5926659703_dp 7277 aab_pm6(57, 57) = 4.2480669022_dp 7278 aab_pm6(64, 1) = 0.3908700049_dp 7279 aab_pm6(64, 6) = 0.4468699992_dp 7280 aab_pm6(64, 7) = 1.1594099998_dp 7281 aab_pm6(64, 8) = 0.8620399833_dp 7282 aab_pm6(64, 9) = 1.4979799986_dp 7283 aab_pm6(64, 13) = 1.0035099983_dp 7284 aab_pm6(64, 14) = 2.0168199539_dp 7285 aab_pm6(64, 15) = 0.9544500113_dp 7286 aab_pm6(64, 16) = 2.0039300919_dp 7287 aab_pm6(64, 17) = 0.8068100214_dp 7288 aab_pm6(64, 35) = 0.7158100009_dp 7289 aab_pm6(64, 53) = 0.5853599906_dp 7290 aab_pm6(64, 64) = 3.3481800556_dp 7291 aab_pm6(71, 1) = 1.4157899618_dp 7292 aab_pm6(71, 6) = 2.3128130436_dp 7293 aab_pm6(71, 7) = 2.1413021088_dp 7294 aab_pm6(71, 8) = 2.1924860477_dp 7295 aab_pm6(71, 15) = 5.6188201904_dp 7296 aab_pm6(71, 17) = 2.7536358833_dp 7297 aab_pm6(71, 35) = 2.3226180077_dp 7298 aab_pm6(71, 53) = 2.2483479977_dp 7299 aab_pm6(72, 1) = 1.4237879515_dp 7300 aab_pm6(72, 5) = 1.6334999800_dp 7301 aab_pm6(72, 6) = 1.0021940470_dp 7302 aab_pm6(72, 7) = 1.3324099779_dp 7303 aab_pm6(72, 8) = 1.6332889795_dp 7304 aab_pm6(72, 9) = 2.2908029556_dp 7305 aab_pm6(72, 12) = 1.9113500118_dp 7306 aab_pm6(72, 13) = 0.9491500258_dp 7307 aab_pm6(72, 14) = 2.1893000603_dp 7308 aab_pm6(72, 15) = 1.2312200069_dp 7309 aab_pm6(72, 16) = 2.3271100521_dp 7310 aab_pm6(72, 17) = 1.2971169949_dp 7311 aab_pm6(72, 20) = 2.0545001030_dp 7312 aab_pm6(72, 33) = 1.7994999886_dp 7313 aab_pm6(72, 35) = 1.0907590389_dp 7314 aab_pm6(72, 53) = 1.0140960217_dp 7315 aab_pm6(72, 56) = 2.2648301125_dp 7316 aab_pm6(72, 72) = 0.5441439748_dp 7317 aab_pm6(73, 1) = 2.2880139351_dp 7318 aab_pm6(73, 6) = 1.8389489651_dp 7319 aab_pm6(73, 7) = 2.0536789894_dp 7320 aab_pm6(73, 8) = 2.4126288891_dp 7321 aab_pm6(73, 9) = 3.1073899269_dp 7322 aab_pm6(73, 11) = 2.5511200428_dp 7323 aab_pm6(73, 15) = 2.5137999058_dp 7324 aab_pm6(73, 16) = 2.2467229366_dp 7325 aab_pm6(73, 17) = 1.6088049412_dp 7326 aab_pm6(73, 19) = 4.5214700699_dp 7327 aab_pm6(73, 35) = 1.6403759718_dp 7328 aab_pm6(73, 53) = 2.4010529518_dp 7329 aab_pm6(73, 73) = 2.0828630924_dp 7330 aab_pm6(74, 1) = 2.1308801174_dp 7331 aab_pm6(74, 6) = 2.0974800587_dp 7332 aab_pm6(74, 7) = 1.5960400105_dp 7333 aab_pm6(74, 8) = 1.3590199947_dp 7334 aab_pm6(74, 9) = 1.4460500479_dp 7335 aab_pm6(74, 11) = 2.5510299206_dp 7336 aab_pm6(74, 15) = 2.3380599022_dp 7337 aab_pm6(74, 16) = 1.5425699949_dp 7338 aab_pm6(74, 17) = 1.3106900454_dp 7339 aab_pm6(74, 19) = 4.5213799477_dp 7340 aab_pm6(74, 35) = 1.2932599783_dp 7341 aab_pm6(74, 53) = 1.5735700130_dp 7342 aab_pm6(74, 74) = 2.9408700466_dp 7343 aab_pm6(75, 1) = 1.6345000267_dp 7344 aab_pm6(75, 6) = 2.3062849045_dp 7345 aab_pm6(75, 7) = 1.9183319807_dp 7346 aab_pm6(75, 8) = 1.9677469730_dp 7347 aab_pm6(75, 9) = 2.1542189121_dp 7348 aab_pm6(75, 14) = 2.7759299278_dp 7349 aab_pm6(75, 15) = 1.8041679859_dp 7350 aab_pm6(75, 16) = 1.0839190483_dp 7351 aab_pm6(75, 17) = 1.4338749647_dp 7352 aab_pm6(75, 32) = 2.8523399830_dp 7353 aab_pm6(75, 34) = 2.5231699944_dp 7354 aab_pm6(75, 35) = 1.6030600071_dp 7355 aab_pm6(75, 51) = 2.2043600082_dp 7356 aab_pm6(75, 53) = 2.6101191044_dp 7357 aab_pm6(75, 75) = 6.0002579689_dp 7358 aab_pm6(76, 1) = 3.4041800499_dp 7359 aab_pm6(76, 6) = 2.3364999294_dp 7360 aab_pm6(76, 7) = 1.1430900097_dp 7361 aab_pm6(76, 8) = 1.3503600359_dp 7362 aab_pm6(76, 9) = 1.5076199770_dp 7363 aab_pm6(76, 11) = 2.5507400036_dp 7364 aab_pm6(76, 15) = 2.8360900879_dp 7365 aab_pm6(76, 16) = 2.8094999790_dp 7366 aab_pm6(76, 17) = 1.8330700397_dp 7367 aab_pm6(76, 19) = 4.5210900307_dp 7368 aab_pm6(76, 35) = 1.7668800354_dp 7369 aab_pm6(76, 53) = 2.2037599087_dp 7370 aab_pm6(76, 76) = 2.0216300488_dp 7371 aab_pm6(77, 1) = 1.0339000225_dp 7372 aab_pm6(77, 6) = 1.6902949810_dp 7373 aab_pm6(77, 7) = 3.9345080853_dp 7374 aab_pm6(77, 8) = 3.7482719421_dp 7375 aab_pm6(77, 9) = 2.9827990532_dp 7376 aab_pm6(77, 11) = 2.5508201122_dp 7377 aab_pm6(77, 15) = 2.7140600681_dp 7378 aab_pm6(77, 16) = 3.2048339844_dp 7379 aab_pm6(77, 17) = 2.0097699165_dp 7380 aab_pm6(77, 19) = 4.5211701393_dp 7381 aab_pm6(77, 35) = 2.0381419659_dp 7382 aab_pm6(77, 53) = 3.4109139442_dp 7383 aab_pm6(77, 77) = 5.7716631889_dp 7384 aab_pm6(78, 1) = 4.0011978149_dp 7385 aab_pm6(78, 6) = 3.3067219257_dp 7386 aab_pm6(78, 7) = 2.3079230785_dp 7387 aab_pm6(78, 8) = 2.1105630398_dp 7388 aab_pm6(78, 9) = 3.7144410610_dp 7389 aab_pm6(78, 13) = 1.5723600388_dp 7390 aab_pm6(78, 14) = 0.9999899864_dp 7391 aab_pm6(78, 15) = 1.4032390118_dp 7392 aab_pm6(78, 16) = 2.7915000916_dp 7393 aab_pm6(78, 17) = 2.1085259914_dp 7394 aab_pm6(78, 35) = 2.1853070259_dp 7395 aab_pm6(78, 53) = 3.0773379803_dp 7396 aab_pm6(78, 78) = 3.4042758942_dp 7397 aab_pm6(79, 1) = 3.3690409660_dp 7398 aab_pm6(79, 6) = 4.5800161362_dp 7399 aab_pm6(79, 7) = 2.1380949020_dp 7400 aab_pm6(79, 8) = 1.5487630367_dp 7401 aab_pm6(79, 9) = 4.4531450272_dp 7402 aab_pm6(79, 13) = 1.5725699663_dp 7403 aab_pm6(79, 15) = 1.6187130213_dp 7404 aab_pm6(79, 16) = 4.3062381744_dp 7405 aab_pm6(79, 17) = 3.5394139290_dp 7406 aab_pm6(79, 35) = 0.5819110274_dp 7407 aab_pm6(79, 53) = 0.5779160261_dp 7408 aab_pm6(79, 79) = 0.9031620026_dp 7409 aab_pm6(80, 1) = 1.1365870237_dp 7410 aab_pm6(80, 6) = 0.7958160043_dp 7411 aab_pm6(80, 7) = 0.3321520090_dp 7412 aab_pm6(80, 8) = 1.0521450043_dp 7413 aab_pm6(80, 9) = 1.2405719757_dp 7414 aab_pm6(80, 14) = 2.7708599567_dp 7415 aab_pm6(80, 15) = 0.6086040139_dp 7416 aab_pm6(80, 16) = 1.0416820049_dp 7417 aab_pm6(80, 17) = 0.4307309985_dp 7418 aab_pm6(80, 22) = 3.4146299362_dp 7419 aab_pm6(80, 35) = 0.6387169957_dp 7420 aab_pm6(80, 52) = 0.2915000021_dp 7421 aab_pm6(80, 53) = 0.7581620216_dp 7422 aab_pm6(80, 80) = 0.4744130075_dp 7423 aab_pm6(81, 1) = 0.6736580133_dp 7424 aab_pm6(81, 5) = 1.5283470154_dp 7425 aab_pm6(81, 6) = 1.3903449774_dp 7426 aab_pm6(81, 7) = 0.9823349714_dp 7427 aab_pm6(81, 8) = 1.5500680208_dp 7428 aab_pm6(81, 9) = 1.4695160389_dp 7429 aab_pm6(81, 16) = 0.9948509932_dp 7430 aab_pm6(81, 17) = 0.8461930156_dp 7431 aab_pm6(81, 35) = 0.8744189739_dp 7432 aab_pm6(81, 53) = 0.9020119905_dp 7433 aab_pm6(81, 81) = 1.1916840076_dp 7434 aab_pm6(82, 1) = 1.5226759911_dp 7435 aab_pm6(82, 3) = 1.0018099546_dp 7436 aab_pm6(82, 5) = 0.9111970067_dp 7437 aab_pm6(82, 6) = 1.5255930424_dp 7438 aab_pm6(82, 7) = 1.3173940182_dp 7439 aab_pm6(82, 8) = 1.7632100582_dp 7440 aab_pm6(82, 9) = 3.2889020443_dp 7441 aab_pm6(82, 15) = 4.5167999268_dp 7442 aab_pm6(82, 16) = 1.0275189877_dp 7443 aab_pm6(82, 17) = 1.0941230059_dp 7444 aab_pm6(82, 23) = 1.5000000000_dp 7445 aab_pm6(82, 24) = 1.8607599735_dp 7446 aab_pm6(82, 30) = 1.5000000000_dp 7447 aab_pm6(82, 34) = 2.0000000000_dp 7448 aab_pm6(82, 35) = 0.8655499816_dp 7449 aab_pm6(82, 41) = 1.5000000000_dp 7450 aab_pm6(82, 42) = 2.0000000000_dp 7451 aab_pm6(82, 52) = 1.0025589466_dp 7452 aab_pm6(82, 53) = 0.9834740162_dp 7453 aab_pm6(82, 82) = 1.8817640543_dp 7454 aab_pm6(83, 1) = 1.6799050570_dp 7455 aab_pm6(83, 3) = 0.3401400149_dp 7456 aab_pm6(83, 6) = 1.5340249538_dp 7457 aab_pm6(83, 7) = 1.1438759565_dp 7458 aab_pm6(83, 8) = 1.5532970428_dp 7459 aab_pm6(83, 9) = 2.3554000854_dp 7460 aab_pm6(83, 16) = 1.4668790102_dp 7461 aab_pm6(83, 17) = 1.2729749680_dp 7462 aab_pm6(83, 34) = 1.3447459936_dp 7463 aab_pm6(83, 35) = 1.1462329626_dp 7464 aab_pm6(83, 53) = 1.3021709919_dp 7465 aab_pm6(83, 83) = 1.0740640163_dp 7466 7467 DO i = 0, nelem 7468 DO j = i + 1, nelem 7469 xab = xab_pm6(i, j) + xab_pm6(j, i) 7470 xab_pm6(i, j) = xab 7471 xab_pm6(j, i) = xab 7472 aab = aab_pm6(i, j) + aab_pm6(j, i) 7473 aab_pm6(i, j) = aab 7474 aab_pm6(j, i) = aab 7475 END DO 7476 END DO 7477 7478 init = 1 7479 7480 END SUBROUTINE init_pm6_pair_params 7481 7482! ************************************************************************************************** 7483!> \brief Default pair parameter for: PM6-FM 7484! ************************************************************************************************** 7485 SUBROUTINE init_pm6fm_pair_params() 7486 7487 CHARACTER(len=*), PARAMETER :: routineN = 'init_pm6fm_pair_params', & 7488 routineP = moduleN//':'//routineN 7489 7490 INTEGER :: i, j 7491 INTEGER, SAVE :: init = 0 7492 REAL(dp) :: aab, xab 7493 7494 IF (init /= 0) RETURN 7495 7496 xab_pm6fm = 0._dp 7497 aab_pm6fm = 0._dp 7498 7499 xab_pm6fm(1, 1) = 2.2435870171_dp 7500 xab_pm6fm(2, 1) = 2.6515_dp 7501 xab_pm6fm(2, 2) = 3.4509000778_dp 7502 xab_pm6fm(3, 1) = 2.1919848919_dp 7503 xab_pm6fm(3, 2) = 9.2736759186_dp 7504 xab_pm6fm(3, 3) = 16.1163845062_dp 7505 xab_pm6fm(4, 1) = 2.5628309250_dp 7506 xab_pm6fm(4, 2) = 12.5448780060_dp 7507 xab_pm6fm(4, 3) = 3.2871649265_dp 7508 xab_pm6fm(4, 4) = 0.2386330068_dp 7509 xab_pm6fm(5, 1) = 1.3213939667_dp 7510 xab_pm6fm(5, 2) = 1.9741699696_dp 7511 xab_pm6fm(5, 3) = 7.8860177994_dp 7512 xab_pm6fm(5, 4) = 1.1517920494_dp 7513 xab_pm6fm(5, 5) = 3.5936191082_dp 7514 xab_pm6fm(6, 1) = 0.2165060000_dp 7515 xab_pm6fm(6, 2) = 3.2139708996_dp 7516 xab_pm6fm(6, 3) = 16.1800022125_dp 7517 xab_pm6fm(6, 4) = 25.0358791351_dp 7518 xab_pm6fm(6, 5) = 1.8748589754_dp 7519 xab_pm6fm(6, 6) = 0.8135100007_dp 7520 xab_pm6fm(7, 1) = 0.1755059958_dp 7521 xab_pm6fm(7, 2) = 1.0778609514_dp 7522 xab_pm6fm(7, 3) = 2.8234028816_dp 7523 xab_pm6fm(7, 4) = 1.7406049967_dp 7524 xab_pm6fm(7, 5) = 0.9528819919_dp 7525 xab_pm6fm(7, 6) = 0.8599489927_dp 7526 xab_pm6fm(7, 7) = 0.6753129959_dp 7527 xab_pm6fm(8, 1) = 0.22185_dp 7528 xab_pm6fm(8, 2) = 6.6845250130_dp 7529 xab_pm6fm(8, 3) = 1.9685980082_dp 7530 xab_pm6fm(8, 4) = 3.2181549072_dp 7531 xab_pm6fm(8, 5) = 1.2698010206_dp 7532 xab_pm6fm(8, 6) = 0.9902110100_dp 7533 xab_pm6fm(8, 7) = 0.7647560239_dp 7534 xab_pm6fm(8, 8) = 0.69485_dp 7535 xab_pm6fm(9, 1) = 0.8158019781_dp 7536 xab_pm6fm(9, 2) = 0.7451069951_dp 7537 xab_pm6fm(9, 3) = 1.9759850502_dp 7538 xab_pm6fm(9, 4) = 3.8829929829_dp 7539 xab_pm6fm(9, 5) = 0.8627610207_dp 7540 xab_pm6fm(9, 6) = 0.7329679728_dp 7541 xab_pm6fm(9, 7) = 0.6358540058_dp 7542 xab_pm6fm(9, 8) = 0.6742510200_dp 7543 xab_pm6fm(9, 9) = 0.6813430190_dp 7544 xab_pm6fm(10, 1) = 5.5350208282_dp 7545 xab_pm6fm(10, 2) = 1.9609240294_dp 7546 xab_pm6fm(10, 3) = 0.7049580216_dp 7547 xab_pm6fm(10, 4) = 0.3926280141_dp 7548 xab_pm6fm(10, 5) = 2.7641398907_dp 7549 xab_pm6fm(10, 6) = 5.4687800407_dp 7550 xab_pm6fm(10, 7) = 29.9996089935_dp 7551 xab_pm6fm(10, 8) = 0.7638990283_dp 7552 xab_pm6fm(10, 9) = 2.7067539692_dp 7553 xab_pm6fm(10, 10) = 2.7948300838_dp 7554 xab_pm6fm(11, 1) = 0.2078309953_dp 7555 xab_pm6fm(11, 2) = 4.2825169563_dp 7556 xab_pm6fm(11, 3) = 0.8814820051_dp 7557 xab_pm6fm(11, 4) = 3.1216199398_dp 7558 xab_pm6fm(11, 5) = 3.1886079311_dp 7559 xab_pm6fm(11, 6) = 4.5204291344_dp 7560 xab_pm6fm(11, 7) = 8.5863866806_dp 7561 xab_pm6fm(11, 8) = 3.2700788975_dp 7562 xab_pm6fm(11, 9) = 7.0473508835_dp 7563 xab_pm6fm(11, 10) = 1.3430370092_dp 7564 xab_pm6fm(11, 11) = 0.2871370018_dp 7565 xab_pm6fm(12, 1) = 7.7582368851_dp 7566 xab_pm6fm(12, 2) = 3.7258501053_dp 7567 xab_pm6fm(12, 3) = 2.4902501106_dp 7568 xab_pm6fm(12, 4) = 2.0663919449_dp 7569 xab_pm6fm(12, 5) = 6.1467008591_dp 7570 xab_pm6fm(12, 6) = 10.5176897049_dp 7571 xab_pm6fm(12, 7) = 1.2080750465_dp 7572 xab_pm6fm(12, 8) = 1.5357340574_dp 7573 xab_pm6fm(12, 9) = 5.8590230942_dp 7574 xab_pm6fm(12, 10) = 1.2148590088_dp 7575 xab_pm6fm(12, 11) = 8.6756191254_dp 7576 xab_pm6fm(12, 12) = 0.4656449854_dp 7577 xab_pm6fm(13, 1) = 2.9583790302_dp 7578 xab_pm6fm(13, 2) = 2.7014000416_dp 7579 xab_pm6fm(13, 3) = 1.1068190336_dp 7580 xab_pm6fm(13, 4) = 5.0372138023_dp 7581 xab_pm6fm(13, 5) = 2.7414789200_dp 7582 xab_pm6fm(13, 6) = 2.9280560017_dp 7583 xab_pm6fm(13, 7) = 1.3452019691_dp 7584 xab_pm6fm(13, 8) = 2.1313960552_dp 7585 xab_pm6fm(13, 9) = 1.9756350517_dp 7586 xab_pm6fm(13, 10) = 1.7092000246_dp 7587 xab_pm6fm(13, 11) = 2.0718469620_dp 7588 xab_pm6fm(13, 12) = 13.4724426270_dp 7589 xab_pm6fm(13, 13) = 2.1391999722_dp 7590 xab_pm6fm(14, 1) = 0.9241960049_dp 7591 xab_pm6fm(14, 2) = 1.8535829782_dp 7592 xab_pm6fm(14, 3) = 3.0907909870_dp 7593 xab_pm6fm(14, 4) = 0.6234329939_dp 7594 xab_pm6fm(14, 5) = 1.0282870531_dp 7595 xab_pm6fm(14, 6) = 0.7857450247_dp 7596 xab_pm6fm(14, 7) = 0.5929719806_dp 7597 xab_pm6fm(14, 8) = 0.7510949969_dp 7598 xab_pm6fm(14, 9) = 0.5435159802_dp 7599 xab_pm6fm(14, 10) = 14.3786764145_dp 7600 xab_pm6fm(14, 11) = 9.2376441956_dp 7601 xab_pm6fm(14, 12) = 29.9945201874_dp 7602 xab_pm6fm(14, 13) = 2.0000000000_dp 7603 xab_pm6fm(14, 14) = 0.2734769881_dp 7604 xab_pm6fm(15, 1) = 1.2349859476_dp 7605 xab_pm6fm(15, 2) = 1.4902180433_dp 7606 xab_pm6fm(15, 3) = 1.1229499578_dp 7607 xab_pm6fm(15, 4) = 1.6848310232_dp 7608 xab_pm6fm(15, 5) = 1.4508860111_dp 7609 xab_pm6fm(15, 6) = 0.9795119762_dp 7610 xab_pm6fm(15, 7) = 0.9721540213_dp 7611 xab_pm6fm(15, 8) = 0.8787050247_dp 7612 xab_pm6fm(15, 9) = 0.5145750046_dp 7613 xab_pm6fm(15, 10) = 0.7749540210_dp 7614 xab_pm6fm(15, 11) = 2.8370950222_dp 7615 xab_pm6fm(15, 12) = 1.1778810024_dp 7616 xab_pm6fm(15, 13) = 5.0508160591_dp 7617 xab_pm6fm(15, 14) = 13.2391214371_dp 7618 xab_pm6fm(15, 15) = 0.9025009871_dp 7619 xab_pm6fm(16, 1) = 0.8497120142_dp 7620 xab_pm6fm(16, 2) = 0.4376179874_dp 7621 xab_pm6fm(16, 3) = 2.6425020695_dp 7622 xab_pm6fm(16, 4) = 3.7915649414_dp 7623 xab_pm6fm(16, 5) = 1.1253939867_dp 7624 xab_pm6fm(16, 6) = 0.6668490171_dp 7625 xab_pm6fm(16, 7) = 0.7387099862_dp 7626 xab_pm6fm(16, 8) = 0.7472149730_dp 7627 xab_pm6fm(16, 9) = 0.3752509952_dp 7628 xab_pm6fm(16, 10) = 3.2961599827_dp 7629 xab_pm6fm(16, 11) = 0.8524339795_dp 7630 xab_pm6fm(16, 12) = 0.5007479787_dp 7631 xab_pm6fm(16, 13) = 2.3473839760_dp 7632 xab_pm6fm(16, 14) = 0.8766580224_dp 7633 xab_pm6fm(16, 15) = 0.5622659922_dp 7634 xab_pm6fm(16, 16) = 0.4738560021_dp 7635 xab_pm6fm(17, 1) = 0.7548310161_dp 7636 xab_pm6fm(17, 2) = 0.2729640007_dp 7637 xab_pm6fm(17, 3) = 4.2277941704_dp 7638 xab_pm6fm(17, 4) = 2.5072751045_dp 7639 xab_pm6fm(17, 5) = 0.8221290112_dp 7640 xab_pm6fm(17, 6) = 0.5157870054_dp 7641 xab_pm6fm(17, 7) = 0.5207449794_dp 7642 xab_pm6fm(17, 8) = 0.5855100155_dp 7643 xab_pm6fm(17, 9) = 0.4111239910_dp 7644 xab_pm6fm(17, 10) = 0.1251329929_dp 7645 xab_pm6fm(17, 11) = 1.3578939438_dp 7646 xab_pm6fm(17, 12) = 2.4308559895_dp 7647 xab_pm6fm(17, 13) = 2.1534509659_dp 7648 xab_pm6fm(17, 14) = 0.5130000114_dp 7649 xab_pm6fm(17, 15) = 0.3523609936_dp 7650 xab_pm6fm(17, 16) = 0.3569709957_dp 7651 xab_pm6fm(17, 17) = 0.3329190016_dp 7652 xab_pm6fm(18, 1) = 3.9334449768_dp 7653 xab_pm6fm(18, 2) = 1.1772110462_dp 7654 xab_pm6fm(18, 3) = 3.3629100323_dp 7655 xab_pm6fm(18, 4) = 2.7554919720_dp 7656 xab_pm6fm(18, 5) = 1.9315860271_dp 7657 xab_pm6fm(18, 6) = 0.1223089993_dp 7658 xab_pm6fm(18, 7) = 0.5625810027_dp 7659 xab_pm6fm(18, 8) = 0.3557949960_dp 7660 xab_pm6fm(18, 9) = 9.2697153091_dp 7661 xab_pm6fm(18, 10) = 1.3046970367_dp 7662 xab_pm6fm(18, 11) = 3.3981380463_dp 7663 xab_pm6fm(18, 12) = 1.9706380367_dp 7664 xab_pm6fm(18, 13) = 1.8520090580_dp 7665 xab_pm6fm(18, 14) = 1.0678900480_dp 7666 xab_pm6fm(18, 15) = 0.1710139960_dp 7667 xab_pm6fm(18, 16) = 0.6537690163_dp 7668 xab_pm6fm(18, 17) = 2.2560939789_dp 7669 xab_pm6fm(18, 18) = 0.9726989865_dp 7670 xab_pm6fm(19, 1) = 0.3693400025_dp 7671 xab_pm6fm(19, 2) = 2.8950450420_dp 7672 xab_pm6fm(19, 3) = 4.3745670319_dp 7673 xab_pm6fm(19, 4) = 6.7322211266_dp 7674 xab_pm6fm(19, 5) = 8.9005413055_dp 7675 xab_pm6fm(19, 6) = 10.3179874420_dp 7676 xab_pm6fm(19, 7) = 7.9777069092_dp 7677 xab_pm6fm(19, 8) = 1.0122749805_dp 7678 xab_pm6fm(19, 9) = 6.5929708481_dp 7679 xab_pm6fm(19, 10) = 0.2339950055_dp 7680 xab_pm6fm(19, 11) = 5.5630269051_dp 7681 xab_pm6fm(19, 12) = 3.2905020714_dp 7682 xab_pm6fm(19, 13) = 29.9447078705_dp 7683 xab_pm6fm(19, 14) = 8.2791996002_dp 7684 xab_pm6fm(19, 15) = 4.4753842354_dp 7685 xab_pm6fm(19, 16) = 29.5289516449_dp 7686 xab_pm6fm(19, 17) = 1.2314809561_dp 7687 xab_pm6fm(19, 18) = 9.7105083466_dp 7688 xab_pm6fm(19, 19) = 5.9343290329_dp 7689 xab_pm6fm(20, 1) = 7.7286062241_dp 7690 xab_pm6fm(20, 2) = 2.9138519764_dp 7691 xab_pm6fm(20, 5) = 1.7000099421_dp 7692 xab_pm6fm(20, 6) = 0.1484500021_dp 7693 xab_pm6fm(20, 7) = 2.9880740643_dp 7694 xab_pm6fm(20, 8) = 17.0289459229_dp 7695 xab_pm6fm(20, 9) = 3.4828209877_dp 7696 xab_pm6fm(20, 10) = 0.3325859904_dp 7697 xab_pm6fm(20, 11) = 9.6575088501_dp 7698 xab_pm6fm(20, 12) = 8.5998001099_dp 7699 xab_pm6fm(20, 13) = 4.1885547638_dp 7700 xab_pm6fm(20, 14) = 0.3362329900_dp 7701 xab_pm6fm(20, 15) = 0.4108400047_dp 7702 xab_pm6fm(20, 16) = 0.3257389963_dp 7703 xab_pm6fm(20, 17) = 5.9561438560_dp 7704 xab_pm6fm(20, 18) = 0.2910720110_dp 7705 xab_pm6fm(20, 19) = 1.2403199673_dp 7706 xab_pm6fm(20, 20) = 30.0035915375_dp 7707 xab_pm6fm(21, 1) = 0.3511990011_dp 7708 xab_pm6fm(21, 6) = 8.6080522537_dp 7709 xab_pm6fm(21, 7) = 3.2318809032_dp 7710 xab_pm6fm(21, 8) = 3.0586719513_dp 7711 xab_pm6fm(21, 9) = 7.2523469925_dp 7712 xab_pm6fm(21, 13) = 0.5006200075_dp 7713 xab_pm6fm(21, 14) = 3.2190699577_dp 7714 xab_pm6fm(21, 15) = 0.6267489791_dp 7715 xab_pm6fm(21, 16) = 0.2118500024_dp 7716 xab_pm6fm(21, 17) = 2.9961290359_dp 7717 xab_pm6fm(21, 21) = 2.5981659889_dp 7718 xab_pm6fm(22, 1) = 0.1437219977_dp 7719 xab_pm6fm(22, 5) = 0.6493600011_dp 7720 xab_pm6fm(22, 6) = 0.4167059958_dp 7721 xab_pm6fm(22, 7) = 0.5454609990_dp 7722 xab_pm6fm(22, 8) = 0.7994859815_dp 7723 xab_pm6fm(22, 9) = 1.0857419968_dp 7724 xab_pm6fm(22, 12) = 4.3302397728_dp 7725 xab_pm6fm(22, 13) = 2.0918409824_dp 7726 xab_pm6fm(22, 14) = 6.7738151550_dp 7727 xab_pm6fm(22, 15) = 4.1504998207_dp 7728 xab_pm6fm(22, 16) = 0.9437839985_dp 7729 xab_pm6fm(22, 17) = 0.3332970142_dp 7730 xab_pm6fm(22, 20) = 4.1091408730_dp 7731 xab_pm6fm(22, 22) = 2.0000000000_dp 7732 xab_pm6fm(23, 1) = 0.1052040011_dp 7733 xab_pm6fm(23, 6) = 1.9387600422_dp 7734 xab_pm6fm(23, 7) = 0.2767249942_dp 7735 xab_pm6fm(23, 8) = 0.4153119922_dp 7736 xab_pm6fm(23, 9) = 0.3428150117_dp 7737 xab_pm6fm(23, 11) = 8.2760200500_dp 7738 xab_pm6fm(23, 15) = 6.2506241798_dp 7739 xab_pm6fm(23, 16) = 2.0350389481_dp 7740 xab_pm6fm(23, 17) = 0.2436569929_dp 7741 xab_pm6fm(23, 19) = 2.0265901089_dp 7742 xab_pm6fm(23, 23) = 10.7798919678_dp 7743 xab_pm6fm(24, 1) = 0.0444689989_dp 7744 xab_pm6fm(24, 6) = 6.1101870537_dp 7745 xab_pm6fm(24, 7) = 1.9203239679_dp 7746 xab_pm6fm(24, 8) = 1.0555109978_dp 7747 xab_pm6fm(24, 9) = 0.7376070023_dp 7748 xab_pm6fm(24, 11) = 8.3642740250_dp 7749 xab_pm6fm(24, 14) = 1.0291099548_dp 7750 xab_pm6fm(24, 15) = 0.6001769900_dp 7751 xab_pm6fm(24, 16) = 0.5503339767_dp 7752 xab_pm6fm(24, 17) = 0.3690730035_dp 7753 xab_pm6fm(24, 19) = 2.0000000000_dp 7754 xab_pm6fm(24, 24) = 10.3186073303_dp 7755 xab_pm6fm(25, 1) = 1.2692099810_dp 7756 xab_pm6fm(25, 6) = 2.5831100941_dp 7757 xab_pm6fm(25, 7) = 1.9567500353_dp 7758 xab_pm6fm(25, 8) = 1.2856199741_dp 7759 xab_pm6fm(25, 9) = 1.1130700111_dp 7760 xab_pm6fm(25, 13) = 1.0407899618_dp 7761 xab_pm6fm(25, 14) = 0.9505800009_dp 7762 xab_pm6fm(25, 15) = 1.1303199530_dp 7763 xab_pm6fm(25, 16) = 1.6126500368_dp 7764 xab_pm6fm(25, 17) = 0.2018499970_dp 7765 xab_pm6fm(25, 20) = 0.6201800108_dp 7766 xab_pm6fm(25, 25) = 2.4600400925_dp 7767 xab_pm6fm(26, 1) = 0.0251950007_dp 7768 xab_pm6fm(26, 6) = 0.3668349981_dp 7769 xab_pm6fm(26, 7) = 0.1553419977_dp 7770 xab_pm6fm(26, 8) = 0.1364219934_dp 7771 xab_pm6fm(26, 9) = 3.6573500633_dp 7772 xab_pm6fm(26, 15) = 0.4312910140_dp 7773 xab_pm6fm(26, 16) = 0.0334779993_dp 7774 xab_pm6fm(26, 17) = 0.0194729995_dp 7775 xab_pm6fm(26, 19) = 6.0000000000_dp 7776 xab_pm6fm(26, 26) = 1.8468899727_dp 7777 xab_pm6fm(27, 1) = 2.4724650383_dp 7778 xab_pm6fm(27, 6) = 2.1239299774_dp 7779 xab_pm6fm(27, 7) = 2.6538360119_dp 7780 xab_pm6fm(27, 8) = 5.2520217896_dp 7781 xab_pm6fm(27, 9) = 4.5850300789_dp 7782 xab_pm6fm(27, 14) = 1.0902400017_dp 7783 xab_pm6fm(27, 15) = 0.1059359983_dp 7784 xab_pm6fm(27, 16) = 0.4367069900_dp 7785 xab_pm6fm(27, 17) = 1.0334140062_dp 7786 xab_pm6fm(27, 27) = 3.9196178913_dp 7787 xab_pm6fm(28, 1) = 1.7631239891_dp 7788 xab_pm6fm(28, 6) = 7.1333241463_dp 7789 xab_pm6fm(28, 7) = 4.2867999077_dp 7790 xab_pm6fm(28, 8) = 0.8859419823_dp 7791 xab_pm6fm(28, 9) = 1.0882079601_dp 7792 xab_pm6fm(28, 14) = 0.9386460185_dp 7793 xab_pm6fm(28, 15) = 5.0597271919_dp 7794 xab_pm6fm(28, 16) = 0.2748520076_dp 7795 xab_pm6fm(28, 17) = 0.2023130059_dp 7796 xab_pm6fm(28, 28) = 0.0354739986_dp 7797 xab_pm6fm(29, 1) = 0.6035910249_dp 7798 xab_pm6fm(29, 6) = 7.0677938461_dp 7799 xab_pm6fm(29, 7) = 3.2286670208_dp 7800 xab_pm6fm(29, 8) = 2.0000000000_dp 7801 xab_pm6fm(29, 9) = 1.2821079493_dp 7802 xab_pm6fm(29, 15) = 0.0201260000_dp 7803 xab_pm6fm(29, 16) = 0.0052479999_dp 7804 xab_pm6fm(29, 17) = 0.1390649974_dp 7805 xab_pm6fm(29, 29) = 5.1843757629_dp 7806 xab_pm6fm(30, 1) = 3.1091930866_dp 7807 xab_pm6fm(30, 6) = 0.9914649725_dp 7808 xab_pm6fm(30, 7) = 0.9524760246_dp 7809 xab_pm6fm(30, 8) = 2.2653129101_dp 7810 xab_pm6fm(30, 9) = 1.2255450487_dp 7811 xab_pm6fm(30, 14) = 3.7839050293_dp 7812 xab_pm6fm(30, 15) = 0.5815299749_dp 7813 xab_pm6fm(30, 16) = 0.6480000019_dp 7814 xab_pm6fm(30, 17) = 0.7213510275_dp 7815 xab_pm6fm(30, 20) = 1.2402900457_dp 7816 xab_pm6fm(30, 30) = 0.4650000036_dp 7817 xab_pm6fm(31, 1) = 1.3866519928_dp 7818 xab_pm6fm(31, 6) = 1.9629900455_dp 7819 xab_pm6fm(31, 7) = 1.1883380413_dp 7820 xab_pm6fm(31, 8) = 1.5236439705_dp 7821 xab_pm6fm(31, 9) = 1.4169420004_dp 7822 xab_pm6fm(31, 14) = 1.0022900105_dp 7823 xab_pm6fm(31, 15) = 0.5000000000_dp 7824 xab_pm6fm(31, 16) = 2.4562840462_dp 7825 xab_pm6fm(31, 17) = 1.1866610050_dp 7826 xab_pm6fm(31, 31) = 1.1983939409_dp 7827 xab_pm6fm(32, 1) = 1.7332259417_dp 7828 xab_pm6fm(32, 6) = 1.2975100279_dp 7829 xab_pm6fm(32, 7) = 0.6375060081_dp 7830 xab_pm6fm(32, 8) = 0.8269640207_dp 7831 xab_pm6fm(32, 9) = 0.6519770026_dp 7832 xab_pm6fm(32, 14) = 0.1786800027_dp 7833 xab_pm6fm(32, 15) = 5.6163492203_dp 7834 xab_pm6fm(32, 16) = 1.1609569788_dp 7835 xab_pm6fm(32, 17) = 0.5452389717_dp 7836 xab_pm6fm(32, 25) = 2.2551510334_dp 7837 xab_pm6fm(32, 27) = 2.1518499851_dp 7838 xab_pm6fm(32, 32) = 3.0230000019_dp 7839 xab_pm6fm(33, 1) = 1.0905890465_dp 7840 xab_pm6fm(33, 6) = 0.5790979862_dp 7841 xab_pm6fm(33, 7) = 0.2733370066_dp 7842 xab_pm6fm(33, 8) = 0.7016140223_dp 7843 xab_pm6fm(33, 9) = 0.4026280046_dp 7844 xab_pm6fm(33, 13) = 1.0035799742_dp 7845 xab_pm6fm(33, 14) = 1.4307060242_dp 7846 xab_pm6fm(33, 16) = 1.0337840319_dp 7847 xab_pm6fm(33, 17) = 0.4544329941_dp 7848 xab_pm6fm(33, 22) = 1.5813169479_dp 7849 xab_pm6fm(33, 27) = 1.6752400398_dp 7850 xab_pm6fm(33, 30) = 3.1565709114_dp 7851 xab_pm6fm(33, 31) = 1.6862980127_dp 7852 xab_pm6fm(33, 33) = 0.7373070121_dp 7853 xab_pm6fm(34, 1) = 0.8479980230_dp 7854 xab_pm6fm(34, 6) = 1.1147869825_dp 7855 xab_pm6fm(34, 7) = 0.4828400016_dp 7856 xab_pm6fm(34, 8) = 0.9551609755_dp 7857 xab_pm6fm(34, 9) = 0.4448060095_dp 7858 xab_pm6fm(34, 14) = 0.5182269812_dp 7859 xab_pm6fm(34, 15) = 0.2920520008_dp 7860 xab_pm6fm(34, 16) = 0.3917210102_dp 7861 xab_pm6fm(34, 17) = 0.9810670018_dp 7862 xab_pm6fm(34, 25) = 2.1807200909_dp 7863 xab_pm6fm(34, 27) = 2.2024099827_dp 7864 xab_pm6fm(34, 30) = 0.5115939975_dp 7865 xab_pm6fm(34, 32) = 5.8720507622_dp 7866 xab_pm6fm(34, 33) = 0.7112609744_dp 7867 xab_pm6fm(34, 34) = 0.8218230009_dp 7868 xab_pm6fm(35, 1) = 0.8503779769_dp 7869 xab_pm6fm(35, 2) = 1.0620429516_dp 7870 xab_pm6fm(35, 3) = 1.8588659763_dp 7871 xab_pm6fm(35, 4) = 1.9409329891_dp 7872 xab_pm6fm(35, 5) = 1.2264200449_dp 7873 xab_pm6fm(35, 6) = 0.5706859827_dp 7874 xab_pm6fm(35, 7) = 30.0001335144_dp 7875 xab_pm6fm(35, 8) = 0.7065839767_dp 7876 xab_pm6fm(35, 9) = 0.2935000062_dp 7877 xab_pm6fm(35, 10) = 1.0061589479_dp 7878 xab_pm6fm(35, 11) = 1.7529369593_dp 7879 xab_pm6fm(35, 12) = 2.9162800312_dp 7880 xab_pm6fm(35, 13) = 2.3571300507_dp 7881 xab_pm6fm(35, 14) = 0.5895109773_dp 7882 xab_pm6fm(35, 15) = 0.4565210044_dp 7883 xab_pm6fm(35, 16) = 0.2866880000_dp 7884 xab_pm6fm(35, 17) = 0.3892379999_dp 7885 xab_pm6fm(35, 18) = 3.2626678944_dp 7886 xab_pm6fm(35, 19) = 3.3227949142_dp 7887 xab_pm6fm(35, 20) = 4.0529098511_dp 7888 xab_pm6fm(35, 21) = 2.0982511044_dp 7889 xab_pm6fm(35, 22) = 0.8834339976_dp 7890 xab_pm6fm(35, 23) = 0.6126980186_dp 7891 xab_pm6fm(35, 24) = 0.2178529948_dp 7892 xab_pm6fm(35, 25) = 1.1835800409_dp 7893 xab_pm6fm(35, 26) = 6.0619211197_dp 7894 xab_pm6fm(35, 27) = 0.4251480103_dp 7895 xab_pm6fm(35, 28) = 0.6321449876_dp 7896 xab_pm6fm(35, 29) = 0.7685170174_dp 7897 xab_pm6fm(35, 30) = 0.7470269799_dp 7898 xab_pm6fm(35, 31) = 1.2610360384_dp 7899 xab_pm6fm(35, 32) = 0.6277369857_dp 7900 xab_pm6fm(35, 33) = 0.5141530037_dp 7901 xab_pm6fm(35, 34) = 0.3193419874_dp 7902 xab_pm6fm(35, 35) = 0.6153079867_dp 7903 xab_pm6fm(36, 1) = 5.1258969307_dp 7904 xab_pm6fm(36, 2) = 0.6277009845_dp 7905 xab_pm6fm(36, 3) = 8.7586965561_dp 7906 xab_pm6fm(36, 4) = 10.2377958298_dp 7907 xab_pm6fm(36, 5) = 2.9467809200_dp 7908 xab_pm6fm(36, 6) = 0.6526229978_dp 7909 xab_pm6fm(36, 7) = 0.1996060014_dp 7910 xab_pm6fm(36, 8) = 0.0067329998_dp 7911 xab_pm6fm(36, 9) = 4.1344070435_dp 7912 xab_pm6fm(36, 10) = 1.4337220192_dp 7913 xab_pm6fm(36, 11) = 8.3544483185_dp 7914 xab_pm6fm(36, 12) = 0.8884360194_dp 7915 xab_pm6fm(36, 13) = 5.0917158127_dp 7916 xab_pm6fm(36, 14) = 0.5542500019_dp 7917 xab_pm6fm(36, 17) = 0.5202170014_dp 7918 xab_pm6fm(36, 18) = 0.5548740029_dp 7919 xab_pm6fm(36, 19) = 8.6097822189_dp 7920 xab_pm6fm(36, 20) = 0.8788909912_dp 7921 xab_pm6fm(36, 35) = 0.3080979884_dp 7922 xab_pm6fm(36, 36) = 0.0520990007_dp 7923 xab_pm6fm(37, 1) = 29.8616313934_dp 7924 xab_pm6fm(37, 2) = 1.8625849485_dp 7925 xab_pm6fm(37, 5) = 9.0404930115_dp 7926 xab_pm6fm(37, 6) = 29.9740314484_dp 7927 xab_pm6fm(37, 7) = 0.0246360004_dp 7928 xab_pm6fm(37, 8) = 1.1253499985_dp 7929 xab_pm6fm(37, 9) = 28.8152770996_dp 7930 xab_pm6fm(37, 10) = 7.7365632057_dp 7931 xab_pm6fm(37, 13) = 2.9924569130_dp 7932 xab_pm6fm(37, 16) = 0.9644110203_dp 7933 xab_pm6fm(37, 17) = 10.3844861984_dp 7934 xab_pm6fm(37, 18) = 18.4333286285_dp 7935 xab_pm6fm(37, 35) = 5.1762142181_dp 7936 xab_pm6fm(37, 36) = 15.3075027466_dp 7937 xab_pm6fm(37, 37) = 20.1476097107_dp 7938 xab_pm6fm(38, 1) = 12.9733161926_dp 7939 xab_pm6fm(38, 6) = 6.6546568871_dp 7940 xab_pm6fm(38, 7) = 6.8538661003_dp 7941 xab_pm6fm(38, 8) = 3.5613958836_dp 7942 xab_pm6fm(38, 9) = 10.9717054367_dp 7943 xab_pm6fm(38, 14) = 2.7647500038_dp 7944 xab_pm6fm(38, 15) = 2.5520999432_dp 7945 xab_pm6fm(38, 16) = 3.1296029091_dp 7946 xab_pm6fm(38, 17) = 3.7839550972_dp 7947 xab_pm6fm(38, 22) = 2.8172500134_dp 7948 xab_pm6fm(38, 35) = 2.7665669918_dp 7949 xab_pm6fm(38, 38) = 5.3721199036_dp 7950 xab_pm6fm(39, 1) = 0.6123989820_dp 7951 xab_pm6fm(39, 6) = 0.5043060184_dp 7952 xab_pm6fm(39, 7) = 1.6279029846_dp 7953 xab_pm6fm(39, 8) = 1.7429219484_dp 7954 xab_pm6fm(39, 9) = 4.4338088036_dp 7955 xab_pm6fm(39, 13) = 0.5006700158_dp 7956 xab_pm6fm(39, 14) = 3.2190299034_dp 7957 xab_pm6fm(39, 15) = 0.5416600108_dp 7958 xab_pm6fm(39, 16) = 0.3182219863_dp 7959 xab_pm6fm(39, 17) = 1.1549589634_dp 7960 xab_pm6fm(39, 35) = 1.0543160439_dp 7961 xab_pm6fm(39, 39) = 1.6917250156_dp 7962 xab_pm6fm(40, 1) = 0.5937319994_dp 7963 xab_pm6fm(40, 6) = 1.9991819859_dp 7964 xab_pm6fm(40, 7) = 0.9950450063_dp 7965 xab_pm6fm(40, 8) = 1.0575250387_dp 7966 xab_pm6fm(40, 9) = 0.8611419797_dp 7967 xab_pm6fm(40, 13) = 0.8740599751_dp 7968 xab_pm6fm(40, 14) = 1.7233430147_dp 7969 xab_pm6fm(40, 15) = 0.7483760118_dp 7970 xab_pm6fm(40, 16) = 2.4293239117_dp 7971 xab_pm6fm(40, 17) = 0.4430989921_dp 7972 xab_pm6fm(40, 35) = 0.8589090109_dp 7973 xab_pm6fm(40, 40) = 3.0777730942_dp 7974 xab_pm6fm(41, 1) = 3.6037790775_dp 7975 xab_pm6fm(41, 6) = 4.5754809380_dp 7976 xab_pm6fm(41, 7) = 1.2135870457_dp 7977 xab_pm6fm(41, 8) = 1.1847189665_dp 7978 xab_pm6fm(41, 9) = 3.6636819839_dp 7979 xab_pm6fm(41, 11) = 8.2760200500_dp 7980 xab_pm6fm(41, 15) = 6.2015070915_dp 7981 xab_pm6fm(41, 16) = 2.4600200653_dp 7982 xab_pm6fm(41, 17) = 1.8915569782_dp 7983 xab_pm6fm(41, 19) = 2.0265901089_dp 7984 xab_pm6fm(41, 35) = 1.9212690592_dp 7985 xab_pm6fm(41, 41) = 2.1223878860_dp 7986 xab_pm6fm(42, 1) = 0.9346860051_dp 7987 xab_pm6fm(42, 6) = 1.1907420158_dp 7988 xab_pm6fm(42, 7) = 0.6082680225_dp 7989 xab_pm6fm(42, 8) = 0.5112670064_dp 7990 xab_pm6fm(42, 9) = 0.6104289889_dp 7991 xab_pm6fm(42, 11) = 8.2865495682_dp 7992 xab_pm6fm(42, 15) = 1.5228459835_dp 7993 xab_pm6fm(42, 16) = 0.8304280043_dp 7994 xab_pm6fm(42, 17) = 0.4743250012_dp 7995 xab_pm6fm(42, 19) = 2.1423900127_dp 7996 xab_pm6fm(42, 24) = 1.7419430017_dp 7997 xab_pm6fm(42, 35) = 0.2259179950_dp 7998 xab_pm6fm(42, 42) = 0.6264619827_dp 7999 xab_pm6fm(43, 1) = 6.3103342056_dp 8000 xab_pm6fm(43, 6) = 3.9724390507_dp 8001 xab_pm6fm(43, 7) = 0.7271299958_dp 8002 xab_pm6fm(43, 8) = 1.0246160030_dp 8003 xab_pm6fm(43, 9) = 5.8117837906_dp 8004 xab_pm6fm(43, 16) = 1.4965020418_dp 8005 xab_pm6fm(43, 17) = 1.6515829563_dp 8006 xab_pm6fm(43, 32) = 2.1520600319_dp 8007 xab_pm6fm(43, 34) = 2.2026200294_dp 8008 xab_pm6fm(43, 35) = 3.8201301098_dp 8009 xab_pm6fm(44, 1) = 7.1379761696_dp 8010 xab_pm6fm(44, 6) = 1.1349359751_dp 8011 xab_pm6fm(44, 7) = 2.3340940475_dp 8012 xab_pm6fm(44, 8) = 2.9762790203_dp 8013 xab_pm6fm(44, 9) = 6.9471278191_dp 8014 xab_pm6fm(44, 14) = 0.8494300246_dp 8015 xab_pm6fm(44, 15) = 0.0569740012_dp 8016 xab_pm6fm(44, 16) = 1.0066829920_dp 8017 xab_pm6fm(44, 17) = 0.1265860051_dp 8018 xab_pm6fm(44, 32) = 2.1515600681_dp 8019 xab_pm6fm(44, 34) = 2.2021200657_dp 8020 xab_pm6fm(44, 35) = 0.6598809958_dp 8021 xab_pm6fm(44, 44) = 0.0978050008_dp 8022 xab_pm6fm(45, 1) = 2.3061070442_dp 8023 xab_pm6fm(45, 6) = 3.4880790710_dp 8024 xab_pm6fm(45, 7) = 4.0009469986_dp 8025 xab_pm6fm(45, 8) = 10.2986755371_dp 8026 xab_pm6fm(45, 9) = 9.0653839111_dp 8027 xab_pm6fm(45, 14) = 0.8500099778_dp 8028 xab_pm6fm(45, 15) = 1.0381410122_dp 8029 xab_pm6fm(45, 16) = 4.8164100647_dp 8030 xab_pm6fm(45, 17) = 3.5868649483_dp 8031 xab_pm6fm(45, 32) = 2.1521399021_dp 8032 xab_pm6fm(45, 34) = 2.2026998997_dp 8033 xab_pm6fm(45, 35) = 1.5101490021_dp 8034 xab_pm6fm(45, 45) = 2.0701138973_dp 8035 xab_pm6fm(46, 1) = 0.4432690144_dp 8036 xab_pm6fm(46, 6) = 9.8537149429_dp 8037 xab_pm6fm(46, 7) = 0.2497030050_dp 8038 xab_pm6fm(46, 8) = 0.2164029926_dp 8039 xab_pm6fm(46, 9) = 6.9453120232_dp 8040 xab_pm6fm(46, 13) = 1.0572899580_dp 8041 xab_pm6fm(46, 14) = 2.2251040936_dp 8042 xab_pm6fm(46, 15) = 0.0450170003_dp 8043 xab_pm6fm(46, 16) = 0.2552289963_dp 8044 xab_pm6fm(46, 17) = 2.9698910713_dp 8045 xab_pm6fm(46, 35) = 4.6380510330_dp 8046 xab_pm6fm(46, 46) = 0.0519560017_dp 8047 xab_pm6fm(47, 1) = 1.9951679707_dp 8048 xab_pm6fm(47, 6) = 11.3354558945_dp 8049 xab_pm6fm(47, 7) = 19.8037109375_dp 8050 xab_pm6fm(47, 8) = 0.1656610072_dp 8051 xab_pm6fm(47, 9) = 12.6958837509_dp 8052 xab_pm6fm(47, 13) = 0.8965139985_dp 8053 xab_pm6fm(47, 15) = 0.0499319993_dp 8054 xab_pm6fm(47, 16) = 11.1880216599_dp 8055 xab_pm6fm(47, 17) = 23.7654590607_dp 8056 xab_pm6fm(47, 35) = 1.7143690586_dp 8057 xab_pm6fm(47, 47) = 0.5577419996_dp 8058 xab_pm6fm(48, 1) = 11.9142007828_dp 8059 xab_pm6fm(48, 6) = 0.6034410000_dp 8060 xab_pm6fm(48, 7) = 0.1806630045_dp 8061 xab_pm6fm(48, 8) = 0.9261459708_dp 8062 xab_pm6fm(48, 9) = 1.3536649942_dp 8063 xab_pm6fm(48, 14) = 2.2533459663_dp 8064 xab_pm6fm(48, 16) = 0.3613890111_dp 8065 xab_pm6fm(48, 17) = 0.1404239982_dp 8066 xab_pm6fm(48, 35) = 0.2722670138_dp 8067 xab_pm6fm(48, 48) = 18.6179981232_dp 8068 xab_pm6fm(49, 1) = 14.9752931595_dp 8069 xab_pm6fm(49, 6) = 2.1873850822_dp 8070 xab_pm6fm(49, 7) = 3.3699929714_dp 8071 xab_pm6fm(49, 8) = 4.1285829544_dp 8072 xab_pm6fm(49, 9) = 3.7010159492_dp 8073 xab_pm6fm(49, 16) = 6.3411049843_dp 8074 xab_pm6fm(49, 17) = 2.3885519505_dp 8075 xab_pm6fm(49, 31) = 2.4219870567_dp 8076 xab_pm6fm(49, 33) = 6.2083501816_dp 8077 xab_pm6fm(49, 34) = 2.3193230629_dp 8078 xab_pm6fm(49, 35) = 3.7285981178_dp 8079 xab_pm6fm(49, 49) = 8.0634908676_dp 8080 xab_pm6fm(50, 1) = 6.5351619720_dp 8081 xab_pm6fm(50, 6) = 3.3743550777_dp 8082 xab_pm6fm(50, 7) = 1.3918999434_dp 8083 xab_pm6fm(50, 8) = 4.3740167618_dp 8084 xab_pm6fm(50, 9) = 18.5986633301_dp 8085 xab_pm6fm(50, 16) = 2.3148701191_dp 8086 xab_pm6fm(50, 17) = 0.8077819943_dp 8087 xab_pm6fm(50, 32) = 12.3434114456_dp 8088 xab_pm6fm(50, 34) = 3.0618851185_dp 8089 xab_pm6fm(50, 35) = 0.6687980294_dp 8090 xab_pm6fm(50, 50) = 0.2870000005_dp 8091 xab_pm6fm(51, 1) = 0.7953429818_dp 8092 xab_pm6fm(51, 6) = 0.5792120099_dp 8093 xab_pm6fm(51, 7) = 0.0820650011_dp 8094 xab_pm6fm(51, 8) = 0.6342340112_dp 8095 xab_pm6fm(51, 9) = 0.6502770185_dp 8096 xab_pm6fm(51, 13) = 1.6166900396_dp 8097 xab_pm6fm(51, 14) = 8.7137489319_dp 8098 xab_pm6fm(51, 16) = 0.3969689906_dp 8099 xab_pm6fm(51, 17) = 0.1564749926_dp 8100 xab_pm6fm(51, 25) = 2.2367100716_dp 8101 xab_pm6fm(51, 27) = 2.2760500908_dp 8102 xab_pm6fm(51, 35) = 0.1980440021_dp 8103 xab_pm6fm(51, 43) = 2.2762598991_dp 8104 xab_pm6fm(51, 44) = 2.2757599354_dp 8105 xab_pm6fm(51, 45) = 2.2763400078_dp 8106 xab_pm6fm(51, 49) = 6.6608009338_dp 8107 xab_pm6fm(51, 51) = 0.7248849869_dp 8108 xab_pm6fm(52, 1) = 1.8076790571_dp 8109 xab_pm6fm(52, 6) = 0.9704939723_dp 8110 xab_pm6fm(52, 7) = 0.3585929871_dp 8111 xab_pm6fm(52, 8) = 0.3829259872_dp 8112 xab_pm6fm(52, 9) = 0.2008219957_dp 8113 xab_pm6fm(52, 13) = 2.1068120003_dp 8114 xab_pm6fm(52, 15) = 1.1092890501_dp 8115 xab_pm6fm(52, 16) = 0.9439250231_dp 8116 xab_pm6fm(52, 17) = 0.2854779959_dp 8117 xab_pm6fm(52, 30) = 1.7560700178_dp 8118 xab_pm6fm(52, 32) = 7.0190491676_dp 8119 xab_pm6fm(52, 33) = 0.6857740283_dp 8120 xab_pm6fm(52, 34) = 1.1878260374_dp 8121 xab_pm6fm(52, 35) = 0.3942019939_dp 8122 xab_pm6fm(52, 48) = 1.0859190226_dp 8123 xab_pm6fm(52, 49) = 2.0395820141_dp 8124 xab_pm6fm(52, 50) = 2.9519760609_dp 8125 xab_pm6fm(52, 52) = 0.6424859762_dp 8126 xab_pm6fm(53, 1) = 0.9818980098_dp 8127 xab_pm6fm(53, 2) = 1.6307209730_dp 8128 xab_pm6fm(53, 3) = 4.1685991287_dp 8129 xab_pm6fm(53, 4) = 2.3518979549_dp 8130 xab_pm6fm(53, 5) = 3.1613850594_dp 8131 xab_pm6fm(53, 6) = 0.8101559877_dp 8132 xab_pm6fm(53, 7) = 0.2649030089_dp 8133 xab_pm6fm(53, 8) = 0.8662040234_dp 8134 xab_pm6fm(53, 9) = 0.3924250007_dp 8135 xab_pm6fm(53, 10) = 1.5035680532_dp 8136 xab_pm6fm(53, 11) = 1.9861119986_dp 8137 xab_pm6fm(53, 12) = 3.2769138813_dp 8138 xab_pm6fm(53, 13) = 2.9290800095_dp 8139 xab_pm6fm(53, 14) = 0.7002990246_dp 8140 xab_pm6fm(53, 15) = 3.0472071171_dp 8141 xab_pm6fm(53, 16) = 0.7099289894_dp 8142 xab_pm6fm(53, 17) = 0.3104740083_dp 8143 xab_pm6fm(53, 18) = 0.3053669930_dp 8144 xab_pm6fm(53, 19) = 4.8243532181_dp 8145 xab_pm6fm(53, 20) = 7.6899209023_dp 8146 xab_pm6fm(53, 21) = 3.1142818928_dp 8147 xab_pm6fm(53, 22) = 2.4267470837_dp 8148 xab_pm6fm(53, 23) = 6.1981120110_dp 8149 xab_pm6fm(53, 24) = 2.5985898972_dp 8150 xab_pm6fm(53, 25) = 1.1934100389_dp 8151 xab_pm6fm(53, 26) = 0.5326219797_dp 8152 xab_pm6fm(53, 27) = 1.1052390337_dp 8153 xab_pm6fm(53, 28) = 0.0174589995_dp 8154 xab_pm6fm(53, 29) = 0.0067810002_dp 8155 xab_pm6fm(53, 30) = 0.9766070247_dp 8156 xab_pm6fm(53, 31) = 1.2521680593_dp 8157 xab_pm6fm(53, 32) = 1.3232669830_dp 8158 xab_pm6fm(53, 33) = 0.3108240068_dp 8159 xab_pm6fm(53, 35) = 0.4830540121_dp 8160 xab_pm6fm(53, 36) = 0.2011359930_dp 8161 xab_pm6fm(53, 37) = 4.0924458504_dp 8162 xab_pm6fm(53, 38) = 2.1039409637_dp 8163 xab_pm6fm(53, 39) = 1.0214020014_dp 8164 xab_pm6fm(53, 40) = 4.5139431953_dp 8165 xab_pm6fm(53, 41) = 2.3992979527_dp 8166 xab_pm6fm(53, 42) = 0.1246950030_dp 8167 xab_pm6fm(53, 43) = 0.1105939969_dp 8168 xab_pm6fm(53, 44) = 7.8377099037_dp 8169 xab_pm6fm(53, 45) = 2.3579440117_dp 8170 xab_pm6fm(53, 46) = 3.5220170021_dp 8171 xab_pm6fm(53, 47) = 0.0489040017_dp 8172 xab_pm6fm(53, 48) = 0.3967840075_dp 8173 xab_pm6fm(53, 49) = 5.9478211403_dp 8174 xab_pm6fm(53, 50) = 1.7831629515_dp 8175 xab_pm6fm(53, 51) = 0.3181900084_dp 8176 xab_pm6fm(53, 52) = 1.1011159420_dp 8177 xab_pm6fm(53, 53) = 0.5105419755_dp 8178 xab_pm6fm(54, 1) = 0.7010160089_dp 8179 xab_pm6fm(54, 2) = 2.5994710922_dp 8180 xab_pm6fm(54, 3) = 4.5820808411_dp 8181 xab_pm6fm(54, 4) = 0.6605250239_dp 8182 xab_pm6fm(54, 5) = 1.1006120443_dp 8183 xab_pm6fm(54, 6) = 0.8267269731_dp 8184 xab_pm6fm(54, 7) = 0.9256240129_dp 8185 xab_pm6fm(54, 8) = 0.0353560001_dp 8186 xab_pm6fm(54, 9) = 0.0650110021_dp 8187 xab_pm6fm(54, 10) = 0.2938619852_dp 8188 xab_pm6fm(54, 11) = 8.3682041168_dp 8189 xab_pm6fm(54, 12) = 9.7235717773_dp 8190 xab_pm6fm(54, 13) = 7.4044651985_dp 8191 xab_pm6fm(54, 14) = 16.0919990540_dp 8192 xab_pm6fm(54, 17) = 0.4637579918_dp 8193 xab_pm6fm(54, 18) = 0.0492659993_dp 8194 xab_pm6fm(54, 19) = 1.2248890400_dp 8195 xab_pm6fm(54, 20) = 1.7171210051_dp 8196 xab_pm6fm(54, 35) = 0.4751160145_dp 8197 xab_pm6fm(54, 36) = 0.0497930013_dp 8198 xab_pm6fm(54, 37) = 0.9749649763_dp 8199 xab_pm6fm(54, 53) = 0.1120899990_dp 8200 xab_pm6fm(54, 54) = 0.3444739878_dp 8201 xab_pm6fm(55, 1) = 0.0969009995_dp 8202 xab_pm6fm(55, 5) = 10.3926095963_dp 8203 xab_pm6fm(55, 6) = 24.5146236420_dp 8204 xab_pm6fm(55, 7) = 29.7110767365_dp 8205 xab_pm6fm(55, 8) = 8.1768426895_dp 8206 xab_pm6fm(55, 9) = 22.2334156036_dp 8207 xab_pm6fm(55, 15) = 0.5065119863_dp 8208 xab_pm6fm(55, 16) = 0.0917429999_dp 8209 xab_pm6fm(55, 17) = 4.5319647789_dp 8210 xab_pm6fm(55, 35) = 1.6584270000_dp 8211 xab_pm6fm(55, 53) = 1.0721780062_dp 8212 xab_pm6fm(55, 55) = 25.3200550079_dp 8213 xab_pm6fm(56, 1) = 2.0400040150_dp 8214 xab_pm6fm(56, 6) = 0.1197929978_dp 8215 xab_pm6fm(56, 7) = 0.2079340070_dp 8216 xab_pm6fm(56, 8) = 0.3489449918_dp 8217 xab_pm6fm(56, 9) = 5.5752549171_dp 8218 xab_pm6fm(56, 13) = 9.5390987396_dp 8219 xab_pm6fm(56, 14) = 1.2126599550_dp 8220 xab_pm6fm(56, 16) = 0.2153860033_dp 8221 xab_pm6fm(56, 17) = 0.1601770073_dp 8222 xab_pm6fm(56, 22) = 9.4935302734_dp 8223 xab_pm6fm(56, 35) = 0.8287940025_dp 8224 xab_pm6fm(56, 53) = 0.8355969787_dp 8225 xab_pm6fm(56, 56) = 0.3561860025_dp 8226 xab_pm6fm(57, 1) = 0.6235010028_dp 8227 xab_pm6fm(57, 6) = 0.1086490005_dp 8228 xab_pm6fm(57, 7) = 0.1047779992_dp 8229 xab_pm6fm(57, 8) = 0.5579569936_dp 8230 xab_pm6fm(57, 9) = 2.4019029140_dp 8231 xab_pm6fm(57, 13) = 0.5005400181_dp 8232 xab_pm6fm(57, 14) = 3.2190299034_dp 8233 xab_pm6fm(57, 15) = 0.5416600108_dp 8234 xab_pm6fm(57, 16) = 2.6824119091_dp 8235 xab_pm6fm(57, 17) = 0.2302030027_dp 8236 xab_pm6fm(57, 35) = 0.2385820001_dp 8237 xab_pm6fm(57, 53) = 0.2268829942_dp 8238 xab_pm6fm(57, 57) = 5.1751618385_dp 8239 xab_pm6fm(64, 1) = 0.1358100027_dp 8240 xab_pm6fm(64, 6) = 0.0530400015_dp 8241 xab_pm6fm(64, 7) = 0.2050500065_dp 8242 xab_pm6fm(64, 8) = 0.1757999957_dp 8243 xab_pm6fm(64, 9) = 0.3346300125_dp 8244 xab_pm6fm(64, 13) = 0.5005400181_dp 8245 xab_pm6fm(64, 14) = 3.2190299034_dp 8246 xab_pm6fm(64, 15) = 0.5416600108_dp 8247 xab_pm6fm(64, 16) = 2.6554000378_dp 8248 xab_pm6fm(64, 17) = 0.0899700001_dp 8249 xab_pm6fm(64, 35) = 0.2407400012_dp 8250 xab_pm6fm(64, 53) = 0.2782399952_dp 8251 xab_pm6fm(64, 64) = 2.6703999043_dp 8252 xab_pm6fm(71, 1) = 0.7879199982_dp 8253 xab_pm6fm(71, 6) = 4.4538249969_dp 8254 xab_pm6fm(71, 7) = 2.8608279228_dp 8255 xab_pm6fm(71, 8) = 2.9170761108_dp 8256 xab_pm6fm(71, 15) = 0.5000000000_dp 8257 xab_pm6fm(71, 17) = 12.7570991516_dp 8258 xab_pm6fm(71, 35) = 8.6482744217_dp 8259 xab_pm6fm(71, 53) = 10.0823154449_dp 8260 xab_pm6fm(72, 1) = 3.4273118973_dp 8261 xab_pm6fm(72, 5) = 0.6592699885_dp 8262 xab_pm6fm(72, 6) = 0.3785789907_dp 8263 xab_pm6fm(72, 7) = 0.6557949781_dp 8264 xab_pm6fm(72, 8) = 1.0347180367_dp 8265 xab_pm6fm(72, 9) = 1.6793349981_dp 8266 xab_pm6fm(72, 12) = 4.3302497864_dp 8267 xab_pm6fm(72, 13) = 0.6225200295_dp 8268 xab_pm6fm(72, 14) = 3.3822999001_dp 8269 xab_pm6fm(72, 15) = 0.5055299997_dp 8270 xab_pm6fm(72, 16) = 1.6667599678_dp 8271 xab_pm6fm(72, 17) = 0.7064210176_dp 8272 xab_pm6fm(72, 20) = 4.3195099831_dp 8273 xab_pm6fm(72, 33) = 1.2808200121_dp 8274 xab_pm6fm(72, 35) = 0.6924560070_dp 8275 xab_pm6fm(72, 53) = 0.8209480047_dp 8276 xab_pm6fm(72, 56) = 9.0225200653_dp 8277 xab_pm6fm(72, 72) = 1.0589109659_dp 8278 xab_pm6fm(73, 1) = 2.8276689053_dp 8279 xab_pm6fm(73, 6) = 0.8474389911_dp 8280 xab_pm6fm(73, 7) = 1.0154609680_dp 8281 xab_pm6fm(73, 8) = 1.7510830164_dp 8282 xab_pm6fm(73, 9) = 3.1465198994_dp 8283 xab_pm6fm(73, 11) = 8.2761297226_dp 8284 xab_pm6fm(73, 15) = 6.2618799210_dp 8285 xab_pm6fm(73, 16) = 2.9759800434_dp 8286 xab_pm6fm(73, 17) = 0.5164129734_dp 8287 xab_pm6fm(73, 19) = 2.0267000198_dp 8288 xab_pm6fm(73, 35) = 0.7914450169_dp 8289 xab_pm6fm(73, 53) = 6.5515508652_dp 8290 xab_pm6fm(73, 73) = 10.9870529175_dp 8291 xab_pm6fm(74, 1) = 1.8322700262_dp 8292 xab_pm6fm(74, 6) = 1.1607700586_dp 8293 xab_pm6fm(74, 7) = 0.4783500135_dp 8294 xab_pm6fm(74, 8) = 0.3490099907_dp 8295 xab_pm6fm(74, 9) = 0.2138900012_dp 8296 xab_pm6fm(74, 11) = 8.2760400772_dp 8297 xab_pm6fm(74, 15) = 5.9538598061_dp 8298 xab_pm6fm(74, 16) = 0.4886299968_dp 8299 xab_pm6fm(74, 17) = 0.2779999971_dp 8300 xab_pm6fm(74, 19) = 2.0266098976_dp 8301 xab_pm6fm(74, 35) = 0.3723900020_dp 8302 xab_pm6fm(74, 53) = 1.0773700476_dp 8303 xab_pm6fm(74, 74) = 7.4713897705_dp 8304 xab_pm6fm(75, 1) = 0.3458940089_dp 8305 xab_pm6fm(75, 6) = 0.6906870008_dp 8306 xab_pm6fm(75, 7) = 0.4452129900_dp 8307 xab_pm6fm(75, 8) = 0.6359599829_dp 8308 xab_pm6fm(75, 9) = 0.5359659791_dp 8309 xab_pm6fm(75, 14) = 0.8494499922_dp 8310 xab_pm6fm(75, 15) = 0.9669420123_dp 8311 xab_pm6fm(75, 16) = 0.0688740015_dp 8312 xab_pm6fm(75, 17) = 0.1463190019_dp 8313 xab_pm6fm(75, 32) = 2.1515800953_dp 8314 xab_pm6fm(75, 34) = 2.2021400928_dp 8315 xab_pm6fm(75, 35) = 0.2875280082_dp 8316 xab_pm6fm(75, 51) = 2.2757799625_dp 8317 xab_pm6fm(75, 53) = 3.5592861176_dp 8318 xab_pm6fm(75, 75) = 4.4888520241_dp 8319 xab_pm6fm(76, 1) = 4.3938698769_dp 8320 xab_pm6fm(76, 6) = 0.4984099865_dp 8321 xab_pm6fm(76, 7) = 0.0808700025_dp 8322 xab_pm6fm(76, 8) = 0.1843000054_dp 8323 xab_pm6fm(76, 9) = 0.1400499940_dp 8324 xab_pm6fm(76, 11) = 8.2757501602_dp 8325 xab_pm6fm(76, 15) = 6.0583000183_dp 8326 xab_pm6fm(76, 16) = 4.1860499382_dp 8327 xab_pm6fm(76, 17) = 0.3279199898_dp 8328 xab_pm6fm(76, 19) = 2.0263199806_dp 8329 xab_pm6fm(76, 35) = 0.3824299872_dp 8330 xab_pm6fm(76, 53) = 2.1991899014_dp 8331 xab_pm6fm(76, 76) = 0.8304399848_dp 8332 xab_pm6fm(77, 1) = 0.0580470003_dp 8333 xab_pm6fm(77, 6) = 0.1150470003_dp 8334 xab_pm6fm(77, 7) = 8.5186395645_dp 8335 xab_pm6fm(77, 8) = 9.6254024506_dp 8336 xab_pm6fm(77, 9) = 1.4996390343_dp 8337 xab_pm6fm(77, 11) = 8.2758302689_dp 8338 xab_pm6fm(77, 15) = 6.2846698761_dp 8339 xab_pm6fm(77, 16) = 4.1357321739_dp 8340 xab_pm6fm(77, 17) = 0.2589159906_dp 8341 xab_pm6fm(77, 19) = 2.0264000893_dp 8342 xab_pm6fm(77, 35) = 0.1718789935_dp 8343 xab_pm6fm(77, 53) = 1.4971480370_dp 8344 xab_pm6fm(77, 77) = 11.1751928329_dp 8345 xab_pm6fm(78, 1) = 8.9240150452_dp 8346 xab_pm6fm(78, 6) = 3.4934029579_dp 8347 xab_pm6fm(78, 7) = 0.5407299995_dp 8348 xab_pm6fm(78, 8) = 0.4877560139_dp 8349 xab_pm6fm(78, 9) = 5.6170139313_dp 8350 xab_pm6fm(78, 13) = 1.0569299459_dp 8351 xab_pm6fm(78, 14) = 0.0999900028_dp 8352 xab_pm6fm(78, 15) = 0.2337120026_dp 8353 xab_pm6fm(78, 16) = 2.2242629528_dp 8354 xab_pm6fm(78, 17) = 0.3410010040_dp 8355 xab_pm6fm(78, 35) = 0.5203610063_dp 8356 xab_pm6fm(78, 53) = 4.6012477875_dp 8357 xab_pm6fm(78, 78) = 9.0102519989_dp 8358 xab_pm6fm(79, 1) = 2.6052830219_dp 8359 xab_pm6fm(79, 6) = 21.4856338501_dp 8360 xab_pm6fm(79, 7) = 0.2220589966_dp 8361 xab_pm6fm(79, 8) = 0.0771920010_dp 8362 xab_pm6fm(79, 9) = 9.5943841934_dp 8363 xab_pm6fm(79, 13) = 1.0571399927_dp 8364 xab_pm6fm(79, 15) = 0.0670010000_dp 8365 xab_pm6fm(79, 16) = 21.6191444397_dp 8366 xab_pm6fm(79, 17) = 2.2577021122_dp 8367 xab_pm6fm(79, 35) = 0.0042369999_dp 8368 xab_pm6fm(79, 53) = 0.0088160001_dp 8369 xab_pm6fm(79, 79) = 0.0130909998_dp 8370 xab_pm6fm(80, 1) = 0.7993990183_dp 8371 xab_pm6fm(80, 6) = 0.1471280009_dp 8372 xab_pm6fm(80, 7) = 0.0502399988_dp 8373 xab_pm6fm(80, 8) = 0.2407200038_dp 8374 xab_pm6fm(80, 9) = 0.1138269976_dp 8375 xab_pm6fm(80, 14) = 3.6807401180_dp 8376 xab_pm6fm(80, 15) = 0.2149509937_dp 8377 xab_pm6fm(80, 16) = 0.3473829925_dp 8378 xab_pm6fm(80, 17) = 0.0536600016_dp 8379 xab_pm6fm(80, 22) = 2.9572000504_dp 8380 xab_pm6fm(80, 35) = 0.1723629981_dp 8381 xab_pm6fm(80, 52) = 0.2127320021_dp 8382 xab_pm6fm(80, 53) = 0.3420580029_dp 8383 xab_pm6fm(80, 80) = 0.4232760072_dp 8384 xab_pm6fm(81, 1) = 0.1382050067_dp 8385 xab_pm6fm(81, 5) = 10.5043382645_dp 8386 xab_pm6fm(81, 6) = 0.5828949809_dp 8387 xab_pm6fm(81, 7) = 0.1588120013_dp 8388 xab_pm6fm(81, 8) = 0.6369060278_dp 8389 xab_pm6fm(81, 9) = 0.2261659950_dp 8390 xab_pm6fm(81, 16) = 0.3034259975_dp 8391 xab_pm6fm(81, 17) = 0.1620370001_dp 8392 xab_pm6fm(81, 35) = 0.2968359888_dp 8393 xab_pm6fm(81, 53) = 0.4300329983_dp 8394 xab_pm6fm(81, 81) = 9.5351266861_dp 8395 xab_pm6fm(82, 1) = 0.8400959969_dp 8396 xab_pm6fm(82, 3) = 1.2850639820_dp 8397 xab_pm6fm(82, 5) = 1.1381570101_dp 8398 xab_pm6fm(82, 6) = 0.4046559930_dp 8399 xab_pm6fm(82, 7) = 0.3357869983_dp 8400 xab_pm6fm(82, 8) = 0.7825059891_dp 8401 xab_pm6fm(82, 9) = 8.3685617447_dp 8402 xab_pm6fm(82, 15) = 5.0331997871_dp 8403 xab_pm6fm(82, 16) = 0.1751500070_dp 8404 xab_pm6fm(82, 17) = 0.1648139954_dp 8405 xab_pm6fm(82, 23) = 1.0000000000_dp 8406 xab_pm6fm(82, 24) = 1.0291099548_dp 8407 xab_pm6fm(82, 30) = 1.0000000000_dp 8408 xab_pm6fm(82, 34) = 0.1111949980_dp 8409 xab_pm6fm(82, 35) = 0.1482290030_dp 8410 xab_pm6fm(82, 41) = 1.0000000000_dp 8411 xab_pm6fm(82, 42) = 5.0000000000_dp 8412 xab_pm6fm(82, 52) = 0.8090419769_dp 8413 xab_pm6fm(82, 53) = 0.2674260139_dp 8414 xab_pm6fm(82, 82) = 2.3623430729_dp 8415 xab_pm6fm(83, 1) = 1.3974620104_dp 8416 xab_pm6fm(83, 3) = 0.6953200102_dp 8417 xab_pm6fm(83, 6) = 0.5761790276_dp 8418 xab_pm6fm(83, 7) = 0.1527380049_dp 8419 xab_pm6fm(83, 8) = 0.3330419958_dp 8420 xab_pm6fm(83, 9) = 1.0353239775_dp 8421 xab_pm6fm(83, 16) = 0.6209970117_dp 8422 xab_pm6fm(83, 17) = 0.3268710077_dp 8423 xab_pm6fm(83, 34) = 0.6512079835_dp 8424 xab_pm6fm(83, 35) = 0.3811700046_dp 8425 xab_pm6fm(83, 53) = 0.8623769879_dp 8426 xab_pm6fm(83, 83) = 1.1682139635_dp 8427 8428 aab_pm6fm(1, 1) = 4.7169_dp 8429 aab_pm6fm(2, 1) = 2.9898810387_dp 8430 aab_pm6fm(2, 2) = 3.7835590839_dp 8431 aab_pm6fm(3, 1) = 2.1362650394_dp 8432 aab_pm6fm(3, 2) = 3.1124029160_dp 8433 aab_pm6fm(3, 3) = 4.7146739960_dp 8434 aab_pm6fm(4, 1) = 2.4754180908_dp 8435 aab_pm6fm(4, 2) = 3.3067018986_dp 8436 aab_pm6fm(4, 3) = 2.2367279530_dp 8437 aab_pm6fm(4, 4) = 1.4999070168_dp 8438 aab_pm6fm(5, 1) = 2.6152310371_dp 8439 aab_pm6fm(5, 2) = 3.1631400585_dp 8440 aab_pm6fm(5, 3) = 3.7593970299_dp 8441 aab_pm6fm(5, 4) = 1.8889980316_dp 8442 aab_pm6fm(5, 5) = 3.3186240196_dp 8443 aab_pm6fm(6, 1) = 1.0278060000_dp 8444 aab_pm6fm(6, 2) = 3.0427050591_dp 8445 aab_pm6fm(6, 3) = 3.2418739796_dp 8446 aab_pm6fm(6, 4) = 4.2128820419_dp 8447 aab_pm6fm(6, 5) = 2.9190070629_dp 8448 aab_pm6fm(6, 6) = 2.6137130260_dp 8449 aab_pm6fm(7, 1) = 0.9694060087_dp 8450 aab_pm6fm(7, 2) = 2.8143389225_dp 8451 aab_pm6fm(7, 3) = 2.6406230927_dp 8452 aab_pm6fm(7, 4) = 2.5808949471_dp 8453 aab_pm6fm(7, 5) = 2.4770040512_dp 8454 aab_pm6fm(7, 6) = 2.6861081123_dp 8455 aab_pm6fm(7, 7) = 2.5745019913_dp 8456 aab_pm6fm(8, 1) = 1.9896_dp 8457 aab_pm6fm(8, 2) = 3.6537749767_dp 8458 aab_pm6fm(8, 3) = 2.5844419003_dp 8459 aab_pm6fm(8, 4) = 3.0518670082_dp 8460 aab_pm6fm(8, 5) = 2.6953508854_dp 8461 aab_pm6fm(8, 6) = 2.8896069527_dp 8462 aab_pm6fm(8, 7) = 2.7842919827_dp 8463 aab_pm6fm(8, 8) = 2.5750_dp 8464 aab_pm6fm(9, 1) = 3.1367399693_dp 8465 aab_pm6fm(9, 2) = 2.8565430641_dp 8466 aab_pm6fm(9, 3) = 3.0439009666_dp 8467 aab_pm6fm(9, 4) = 3.7269229889_dp 8468 aab_pm6fm(9, 5) = 2.8238370419_dp 8469 aab_pm6fm(9, 6) = 3.0276000500_dp 8470 aab_pm6fm(9, 7) = 2.8566460609_dp 8471 aab_pm6fm(9, 8) = 3.0154440403_dp 8472 aab_pm6fm(9, 9) = 3.1757590771_dp 8473 aab_pm6fm(10, 1) = 5.9996800423_dp 8474 aab_pm6fm(10, 2) = 3.6777579784_dp 8475 aab_pm6fm(10, 3) = 2.1936659813_dp 8476 aab_pm6fm(10, 4) = 1.3165880442_dp 8477 aab_pm6fm(10, 5) = 2.7561900616_dp 8478 aab_pm6fm(10, 6) = 3.4411880970_dp 8479 aab_pm6fm(10, 7) = 4.4263701439_dp 8480 aab_pm6fm(10, 8) = 2.8895869255_dp 8481 aab_pm6fm(10, 9) = 3.6756110191_dp 8482 aab_pm6fm(10, 10) = 3.9745669365_dp 8483 aab_pm6fm(11, 1) = 0.5003259778_dp 8484 aab_pm6fm(11, 2) = 1.7030290365_dp 8485 aab_pm6fm(11, 3) = 1.2672990561_dp 8486 aab_pm6fm(11, 4) = 1.2554800510_dp 8487 aab_pm6fm(11, 5) = 1.5699609518_dp 8488 aab_pm6fm(11, 6) = 2.1960499287_dp 8489 aab_pm6fm(11, 7) = 2.4943840504_dp 8490 aab_pm6fm(11, 8) = 1.9814490080_dp 8491 aab_pm6fm(11, 9) = 2.6195509434_dp 8492 aab_pm6fm(11, 10) = 1.7742359638_dp 8493 aab_pm6fm(11, 11) = 0.4464350045_dp 8494 aab_pm6fm(12, 1) = 2.6515939236_dp 8495 aab_pm6fm(12, 2) = 2.2106029987_dp 8496 aab_pm6fm(12, 3) = 1.1843800545_dp 8497 aab_pm6fm(12, 4) = 1.5575909615_dp 8498 aab_pm6fm(12, 5) = 2.5274410248_dp 8499 aab_pm6fm(12, 6) = 3.0409460068_dp 8500 aab_pm6fm(12, 7) = 2.0791249275_dp 8501 aab_pm6fm(12, 8) = 2.2515199184_dp 8502 aab_pm6fm(12, 9) = 3.3622078896_dp 8503 aab_pm6fm(12, 10) = 2.0316760540_dp 8504 aab_pm6fm(12, 11) = 1.5067729950_dp 8505 aab_pm6fm(12, 12) = 1.0935729742_dp 8506 aab_pm6fm(13, 1) = 2.0259959698_dp 8507 aab_pm6fm(13, 2) = 2.2558300495_dp 8508 aab_pm6fm(13, 3) = 1.5815930367_dp 8509 aab_pm6fm(13, 4) = 1.9382369518_dp 8510 aab_pm6fm(13, 5) = 2.0595688820_dp 8511 aab_pm6fm(13, 6) = 2.2674400806_dp 8512 aab_pm6fm(13, 7) = 2.0097539425_dp 8513 aab_pm6fm(13, 8) = 2.4986600876_dp 8514 aab_pm6fm(13, 9) = 3.0842580795_dp 8515 aab_pm6fm(13, 10) = 2.4478690624_dp 8516 aab_pm6fm(13, 11) = 1.2028709650_dp 8517 aab_pm6fm(13, 12) = 1.9725300074_dp 8518 aab_pm6fm(13, 13) = 1.3877140284_dp 8519 aab_pm6fm(14, 1) = 1.8969500065_dp 8520 aab_pm6fm(14, 2) = 2.0404980183_dp 8521 aab_pm6fm(14, 3) = 1.7896089554_dp 8522 aab_pm6fm(14, 4) = 1.2631319761_dp 8523 aab_pm6fm(14, 5) = 1.9826530218_dp 8524 aab_pm6fm(14, 6) = 1.9844980240_dp 8525 aab_pm6fm(14, 7) = 1.8189879656_dp 8526 aab_pm6fm(14, 8) = 1.9235999584_dp 8527 aab_pm6fm(14, 9) = 2.1310279369_dp 8528 aab_pm6fm(14, 10) = 2.8677840233_dp 8529 aab_pm6fm(14, 11) = 2.0076150894_dp 8530 aab_pm6fm(14, 12) = 3.1397490501_dp 8531 aab_pm6fm(14, 13) = 1.8999999762_dp 8532 aab_pm6fm(14, 14) = 1.3289999962_dp 8533 aab_pm6fm(15, 1) = 1.9265370369_dp 8534 aab_pm6fm(15, 2) = 2.0931580067_dp 8535 aab_pm6fm(15, 3) = 1.3945440054_dp 8536 aab_pm6fm(15, 4) = 1.8000700474_dp 8537 aab_pm6fm(15, 5) = 1.9231679440_dp 8538 aab_pm6fm(15, 6) = 1.9946529865_dp 8539 aab_pm6fm(15, 7) = 2.1470420361_dp 8540 aab_pm6fm(15, 8) = 2.2207679749_dp 8541 aab_pm6fm(15, 9) = 2.2343559265_dp 8542 aab_pm6fm(15, 10) = 2.2190361023_dp 8543 aab_pm6fm(15, 11) = 1.5003199577_dp 8544 aab_pm6fm(15, 12) = 1.3837729692_dp 8545 aab_pm6fm(15, 13) = 1.9807269573_dp 8546 aab_pm6fm(15, 14) = 3.3134660721_dp 8547 aab_pm6fm(15, 15) = 1.5057920218_dp 8548 aab_pm6fm(16, 1) = 2.2159750462_dp 8549 aab_pm6fm(16, 2) = 1.9591490030_dp 8550 aab_pm6fm(16, 3) = 2.2942750454_dp 8551 aab_pm6fm(16, 4) = 2.7817358971_dp 8552 aab_pm6fm(16, 5) = 2.4036960602_dp 8553 aab_pm6fm(16, 6) = 2.2103049755_dp 8554 aab_pm6fm(16, 7) = 2.2899899483_dp 8555 aab_pm6fm(16, 8) = 2.3832890987_dp 8556 aab_pm6fm(16, 9) = 2.1871860027_dp 8557 aab_pm6fm(16, 10) = 2.7870581150_dp 8558 aab_pm6fm(16, 11) = 1.4008500576_dp 8559 aab_pm6fm(16, 12) = 1.5001629591_dp 8560 aab_pm6fm(16, 13) = 1.9767049551_dp 8561 aab_pm6fm(16, 14) = 1.8859159946_dp 8562 aab_pm6fm(16, 15) = 1.5953249931_dp 8563 aab_pm6fm(16, 16) = 1.7945560217_dp 8564 aab_pm6fm(17, 1) = 2.4028859138_dp 8565 aab_pm6fm(17, 2) = 1.6716769934_dp 8566 aab_pm6fm(17, 3) = 2.7830009460_dp 8567 aab_pm6fm(17, 4) = 2.8226759434_dp 8568 aab_pm6fm(17, 5) = 2.2593228817_dp 8569 aab_pm6fm(17, 6) = 2.1621971130_dp 8570 aab_pm6fm(17, 7) = 2.1721339226_dp 8571 aab_pm6fm(17, 8) = 2.3232359886_dp 8572 aab_pm6fm(17, 9) = 2.3132700920_dp 8573 aab_pm6fm(17, 10) = 1.7031509876_dp 8574 aab_pm6fm(17, 11) = 1.8164290190_dp 8575 aab_pm6fm(17, 12) = 2.3918058872_dp 8576 aab_pm6fm(17, 13) = 2.1259388924_dp 8577 aab_pm6fm(17, 14) = 1.6849780083_dp 8578 aab_pm6fm(17, 15) = 1.4683059454_dp 8579 aab_pm6fm(17, 16) = 1.7154350281_dp 8580 aab_pm6fm(17, 17) = 1.8232389688_dp 8581 aab_pm6fm(18, 1) = 4.0561671257_dp 8582 aab_pm6fm(18, 2) = 2.7165620327_dp 8583 aab_pm6fm(18, 3) = 3.1228950024_dp 8584 aab_pm6fm(18, 4) = 3.0440070629_dp 8585 aab_pm6fm(18, 5) = 2.4154710770_dp 8586 aab_pm6fm(18, 6) = 1.4713089466_dp 8587 aab_pm6fm(18, 7) = 2.3268051147_dp 8588 aab_pm6fm(18, 8) = 2.2406730652_dp 8589 aab_pm6fm(18, 9) = 3.9206581116_dp 8590 aab_pm6fm(18, 10) = 2.9637470245_dp 8591 aab_pm6fm(18, 11) = 2.1676769257_dp 8592 aab_pm6fm(18, 12) = 2.0926640034_dp 8593 aab_pm6fm(18, 13) = 2.6451649666_dp 8594 aab_pm6fm(18, 14) = 1.7803499699_dp 8595 aab_pm6fm(18, 15) = 4.3725161552_dp 8596 aab_pm6fm(18, 16) = 2.0493979454_dp 8597 aab_pm6fm(18, 17) = 2.5544490814_dp 8598 aab_pm6fm(18, 18) = 2.3064320087_dp 8599 aab_pm6fm(19, 1) = 0.6481729746_dp 8600 aab_pm6fm(19, 2) = 1.4185010195_dp 8601 aab_pm6fm(19, 3) = 1.0364869833_dp 8602 aab_pm6fm(19, 4) = 1.9318879843_dp 8603 aab_pm6fm(19, 5) = 2.0317680836_dp 8604 aab_pm6fm(19, 6) = 2.2417569160_dp 8605 aab_pm6fm(19, 7) = 2.3258590698_dp 8606 aab_pm6fm(19, 8) = 1.5085710287_dp 8607 aab_pm6fm(19, 9) = 3.1828169823_dp 8608 aab_pm6fm(19, 10) = 1.1380209923_dp 8609 aab_pm6fm(19, 11) = 0.8843070269_dp 8610 aab_pm6fm(19, 12) = 0.8848099709_dp 8611 aab_pm6fm(19, 13) = 1.9760760069_dp 8612 aab_pm6fm(19, 14) = 1.6759300232_dp 8613 aab_pm6fm(19, 15) = 1.4437379837_dp 8614 aab_pm6fm(19, 16) = 2.5121560097_dp 8615 aab_pm6fm(19, 17) = 1.6221630573_dp 8616 aab_pm6fm(19, 18) = 2.3028030396_dp 8617 aab_pm6fm(19, 19) = 1.4355139732_dp 8618 aab_pm6fm(20, 1) = 2.1418590546_dp 8619 aab_pm6fm(20, 2) = 1.7198469639_dp 8620 aab_pm6fm(20, 5) = 1.7000099421_dp 8621 aab_pm6fm(20, 6) = 1.0353050232_dp 8622 aab_pm6fm(20, 7) = 2.3866000175_dp 8623 aab_pm6fm(20, 8) = 3.2638969421_dp 8624 aab_pm6fm(20, 9) = 2.6450529099_dp 8625 aab_pm6fm(20, 10) = 0.9545300007_dp 8626 aab_pm6fm(20, 11) = 3.1071040630_dp 8627 aab_pm6fm(20, 12) = 2.2997999191_dp 8628 aab_pm6fm(20, 13) = 1.6125650406_dp 8629 aab_pm6fm(20, 14) = 1.2187880278_dp 8630 aab_pm6fm(20, 15) = 1.0241420269_dp 8631 aab_pm6fm(20, 16) = 0.9581710100_dp 8632 aab_pm6fm(20, 17) = 2.3833909035_dp 8633 aab_pm6fm(20, 18) = 1.0348809958_dp 8634 aab_pm6fm(20, 19) = 1.1191999912_dp 8635 aab_pm6fm(20, 20) = 1.8896739483_dp 8636 aab_pm6fm(21, 1) = 1.1794849634_dp 8637 aab_pm6fm(21, 6) = 2.6304900646_dp 8638 aab_pm6fm(21, 7) = 2.2700040340_dp 8639 aab_pm6fm(21, 8) = 2.2565159798_dp 8640 aab_pm6fm(21, 9) = 3.1079850197_dp 8641 aab_pm6fm(21, 13) = 1.0035500526_dp 8642 aab_pm6fm(21, 14) = 2.0168700218_dp 8643 aab_pm6fm(21, 15) = 0.8681650162_dp 8644 aab_pm6fm(21, 16) = 0.4229390025_dp 8645 aab_pm6fm(21, 17) = 2.1414740086_dp 8646 aab_pm6fm(21, 21) = 1.1328380108_dp 8647 aab_pm6fm(22, 1) = 0.8326690197_dp 8648 aab_pm6fm(22, 5) = 1.6287100315_dp 8649 aab_pm6fm(22, 6) = 1.5979729891_dp 8650 aab_pm6fm(22, 7) = 1.6786860228_dp 8651 aab_pm6fm(22, 8) = 1.7891180515_dp 8652 aab_pm6fm(22, 9) = 2.3070869446_dp 8653 aab_pm6fm(22, 12) = 1.9113399982_dp 8654 aab_pm6fm(22, 13) = 1.3694859743_dp 8655 aab_pm6fm(22, 14) = 2.8560380936_dp 8656 aab_pm6fm(22, 15) = 2.1519289017_dp 8657 aab_pm6fm(22, 16) = 1.8464390039_dp 8658 aab_pm6fm(22, 17) = 1.4610340595_dp 8659 aab_pm6fm(22, 20) = 2.0000000000_dp 8660 aab_pm6fm(22, 22) = 2.6485970020_dp 8661 aab_pm6fm(23, 1) = 1.2801330090_dp 8662 aab_pm6fm(23, 6) = 2.7898550034_dp 8663 aab_pm6fm(23, 7) = 1.6075400114_dp 8664 aab_pm6fm(23, 8) = 1.6239730120_dp 8665 aab_pm6fm(23, 9) = 1.8251600266_dp 8666 aab_pm6fm(23, 11) = 2.5510098934_dp 8667 aab_pm6fm(23, 15) = 2.5491540432_dp 8668 aab_pm6fm(23, 16) = 2.7041239738_dp 8669 aab_pm6fm(23, 17) = 1.6885290146_dp 8670 aab_pm6fm(23, 19) = 4.5213599205_dp 8671 aab_pm6fm(23, 23) = 4.8323907852_dp 8672 aab_pm6fm(24, 1) = 0.8826609850_dp 8673 aab_pm6fm(24, 6) = 3.6567540169_dp 8674 aab_pm6fm(24, 7) = 3.0291860104_dp 8675 aab_pm6fm(24, 8) = 2.5000000000_dp 8676 aab_pm6fm(24, 9) = 2.7165210247_dp 8677 aab_pm6fm(24, 11) = 2.2950561047_dp 8678 aab_pm6fm(24, 14) = 1.8607599735_dp 8679 aab_pm6fm(24, 15) = 1.6953829527_dp 8680 aab_pm6fm(24, 16) = 2.2609779835_dp 8681 aab_pm6fm(24, 17) = 2.1526179314_dp 8682 aab_pm6fm(24, 19) = 2.0000000000_dp 8683 aab_pm6fm(24, 24) = 4.6554188728_dp 8684 aab_pm6fm(25, 1) = 2.3099400997_dp 8685 aab_pm6fm(25, 6) = 3.0007500648_dp 8686 aab_pm6fm(25, 7) = 2.9214699268_dp 8687 aab_pm6fm(25, 8) = 2.5775399208_dp 8688 aab_pm6fm(25, 9) = 2.7919499874_dp 8689 aab_pm6fm(25, 13) = 1.7683600187_dp 8690 aab_pm6fm(25, 14) = 1.9379589558_dp 8691 aab_pm6fm(25, 15) = 1.9470200539_dp 8692 aab_pm6fm(25, 16) = 2.4825100899_dp 8693 aab_pm6fm(25, 17) = 1.6570099592_dp 8694 aab_pm6fm(25, 20) = 1.4914400578_dp 8695 aab_pm6fm(25, 25) = 2.6654200554_dp 8696 aab_pm6fm(26, 1) = 0.8544880152_dp 8697 aab_pm6fm(26, 6) = 3.9913430214_dp 8698 aab_pm6fm(26, 7) = 2.5004858971_dp 8699 aab_pm6fm(26, 8) = 1.7263129950_dp 8700 aab_pm6fm(26, 9) = 4.2947068214_dp 8701 aab_pm6fm(26, 15) = 2.5675339699_dp 8702 aab_pm6fm(26, 16) = 0.9889910221_dp 8703 aab_pm6fm(26, 17) = 1.2297929525_dp 8704 aab_pm6fm(26, 19) = 2.0000000000_dp 8705 aab_pm6fm(26, 26) = 2.7207849026_dp 8706 aab_pm6fm(27, 1) = 2.9665179253_dp 8707 aab_pm6fm(27, 6) = 3.7162330151_dp 8708 aab_pm6fm(27, 7) = 3.6186380386_dp 8709 aab_pm6fm(27, 8) = 3.7269110680_dp 8710 aab_pm6fm(27, 9) = 3.9563469887_dp 8711 aab_pm6fm(27, 14) = 2.4698050022_dp 8712 aab_pm6fm(27, 15) = 1.1525050402_dp 8713 aab_pm6fm(27, 16) = 2.4292550087_dp 8714 aab_pm6fm(27, 17) = 3.2174971104_dp 8715 aab_pm6fm(27, 27) = 3.2881660461_dp 8716 aab_pm6fm(28, 1) = 2.6352798939_dp 8717 aab_pm6fm(28, 6) = 4.2855129242_dp 8718 aab_pm6fm(28, 7) = 3.8452150822_dp 8719 aab_pm6fm(28, 8) = 2.9372320175_dp 8720 aab_pm6fm(28, 9) = 3.4402410984_dp 8721 aab_pm6fm(28, 14) = 2.0688810349_dp 8722 aab_pm6fm(28, 15) = 3.2602829933_dp 8723 aab_pm6fm(28, 16) = 2.0027520657_dp 8724 aab_pm6fm(28, 17) = 2.2005119324_dp 8725 aab_pm6fm(28, 28) = 1.0979599953_dp 8726 aab_pm6fm(29, 1) = 2.3353590965_dp 8727 aab_pm6fm(29, 6) = 4.6387729645_dp 8728 aab_pm6fm(29, 7) = 4.2143368721_dp 8729 aab_pm6fm(29, 8) = 3.9599509239_dp 8730 aab_pm6fm(29, 9) = 4.4788317680_dp 8731 aab_pm6fm(29, 15) = 0.2106399983_dp 8732 aab_pm6fm(29, 16) = 0.2731119990_dp 8733 aab_pm6fm(29, 17) = 2.7765309811_dp 8734 aab_pm6fm(29, 29) = 3.6168460846_dp 8735 aab_pm6fm(30, 1) = 1.9878909588_dp 8736 aab_pm6fm(30, 6) = 1.8023270369_dp 8737 aab_pm6fm(30, 7) = 1.8445789814_dp 8738 aab_pm6fm(30, 8) = 2.3350539207_dp 8739 aab_pm6fm(30, 9) = 2.4100210667_dp 8740 aab_pm6fm(30, 14) = 1.8320579529_dp 8741 aab_pm6fm(30, 15) = 1.2204799652_dp 8742 aab_pm6fm(30, 16) = 1.4550000429_dp 8743 aab_pm6fm(30, 17) = 1.6251759529_dp 8744 aab_pm6fm(30, 20) = 1.1191799641_dp 8745 aab_pm6fm(30, 30) = 0.9290000200_dp 8746 aab_pm6fm(31, 1) = 1.8473500013_dp 8747 aab_pm6fm(31, 6) = 2.3254098892_dp 8748 aab_pm6fm(31, 7) = 2.1218199730_dp 8749 aab_pm6fm(31, 8) = 2.3483469486_dp 8750 aab_pm6fm(31, 9) = 2.6798689365_dp 8751 aab_pm6fm(31, 14) = 1.9137799740_dp 8752 aab_pm6fm(31, 15) = 2.9796500206_dp 8753 aab_pm6fm(31, 16) = 2.2321081161_dp 8754 aab_pm6fm(31, 17) = 2.0247099400_dp 8755 aab_pm6fm(31, 31) = 1.3346430063_dp 8756 aab_pm6fm(32, 1) = 2.2067930698_dp 8757 aab_pm6fm(32, 6) = 2.2574689388_dp 8758 aab_pm6fm(32, 7) = 1.9882260561_dp 8759 aab_pm6fm(32, 8) = 2.1394131184_dp 8760 aab_pm6fm(32, 9) = 2.3847770691_dp 8761 aab_pm6fm(32, 14) = 0.2997210026_dp 8762 aab_pm6fm(32, 15) = 2.4692909718_dp 8763 aab_pm6fm(32, 16) = 2.0245881081_dp 8764 aab_pm6fm(32, 17) = 1.7712279558_dp 8765 aab_pm6fm(32, 25) = 2.3828339577_dp 8766 aab_pm6fm(32, 27) = 2.8526101112_dp 8767 aab_pm6fm(32, 32) = 2.0190000534_dp 8768 aab_pm6fm(33, 1) = 1.9935270548_dp 8769 aab_pm6fm(33, 6) = 1.8550690413_dp 8770 aab_pm6fm(33, 7) = 1.4965430498_dp 8771 aab_pm6fm(33, 8) = 2.0039501190_dp 8772 aab_pm6fm(33, 9) = 2.0125830173_dp 8773 aab_pm6fm(33, 13) = 1.1527860165_dp 8774 aab_pm6fm(33, 14) = 1.9155999422_dp 8775 aab_pm6fm(33, 16) = 1.9543679953_dp 8776 aab_pm6fm(33, 17) = 1.6910699606_dp 8777 aab_pm6fm(33, 22) = 1.9329110384_dp 8778 aab_pm6fm(33, 27) = 3.3681399822_dp 8779 aab_pm6fm(33, 30) = 1.4591300488_dp 8780 aab_pm6fm(33, 31) = 1.7309770584_dp 8781 aab_pm6fm(33, 33) = 1.5882639885_dp 8782 aab_pm6fm(34, 1) = 2.0350680351_dp 8783 aab_pm6fm(34, 6) = 2.3871181011_dp 8784 aab_pm6fm(34, 7) = 1.9377640486_dp 8785 aab_pm6fm(34, 8) = 2.4842629433_dp 8786 aab_pm6fm(34, 9) = 2.3021800518_dp 8787 aab_pm6fm(34, 14) = 1.5298169851_dp 8788 aab_pm6fm(34, 15) = 1.0481829643_dp 8789 aab_pm6fm(34, 16) = 1.4796060324_dp 8790 aab_pm6fm(34, 17) = 2.1288609505_dp 8791 aab_pm6fm(34, 25) = 2.6480379105_dp 8792 aab_pm6fm(34, 27) = 2.5234498978_dp 8793 aab_pm6fm(34, 30) = 1.1862419844_dp 8794 aab_pm6fm(34, 32) = 2.6690568924_dp 8795 aab_pm6fm(34, 33) = 1.6652799845_dp 8796 aab_pm6fm(34, 34) = 1.7958940268_dp 8797 aab_pm6fm(35, 1) = 2.1928029060_dp 8798 aab_pm6fm(35, 2) = 2.1282749176_dp 8799 aab_pm6fm(35, 3) = 2.0744409561_dp 8800 aab_pm6fm(35, 4) = 2.3671460152_dp 8801 aab_pm6fm(35, 5) = 2.3078899384_dp 8802 aab_pm6fm(35, 6) = 2.0150859356_dp 8803 aab_pm6fm(35, 7) = 4.2249011993_dp 8804 aab_pm6fm(35, 8) = 2.2830460072_dp 8805 aab_pm6fm(35, 9) = 2.0317649841_dp 8806 aab_pm6fm(35, 10) = 2.4641718864_dp 8807 aab_pm6fm(35, 11) = 1.6222180128_dp 8808 aab_pm6fm(35, 12) = 2.1956970692_dp 8809 aab_pm6fm(35, 13) = 1.8941409588_dp 8810 aab_pm6fm(35, 14) = 1.5708249807_dp 8811 aab_pm6fm(35, 15) = 1.4021389484_dp 8812 aab_pm6fm(35, 16) = 1.5098739862_dp 8813 aab_pm6fm(35, 17) = 1.7103309631_dp 8814 aab_pm6fm(35, 18) = 2.4508008957_dp 8815 aab_pm6fm(35, 19) = 1.6160930395_dp 8816 aab_pm6fm(35, 20) = 2.0784049034_dp 8817 aab_pm6fm(35, 21) = 1.7934859991_dp 8818 aab_pm6fm(35, 22) = 1.6748470068_dp 8819 aab_pm6fm(35, 23) = 1.9029040337_dp 8820 aab_pm6fm(35, 24) = 1.5660279989_dp 8821 aab_pm6fm(35, 25) = 2.2838199139_dp 8822 aab_pm6fm(35, 26) = 3.6417820454_dp 8823 aab_pm6fm(35, 27) = 2.6326880455_dp 8824 aab_pm6fm(35, 28) = 2.7721359730_dp 8825 aab_pm6fm(35, 29) = 5.8264069557_dp 8826 aab_pm6fm(35, 30) = 1.4161200523_dp 8827 aab_pm6fm(35, 31) = 1.8191050291_dp 8828 aab_pm6fm(35, 32) = 1.6023659706_dp 8829 aab_pm6fm(35, 33) = 1.5201699734_dp 8830 aab_pm6fm(35, 34) = 1.4837130308_dp 8831 aab_pm6fm(35, 35) = 1.7581460476_dp 8832 aab_pm6fm(36, 1) = 3.7704529762_dp 8833 aab_pm6fm(36, 2) = 1.9969429970_dp 8834 aab_pm6fm(36, 3) = 3.3145620823_dp 8835 aab_pm6fm(36, 4) = 3.2530479431_dp 8836 aab_pm6fm(36, 5) = 2.3631689548_dp 8837 aab_pm6fm(36, 6) = 2.0767381191_dp 8838 aab_pm6fm(36, 7) = 1.6440520287_dp 8839 aab_pm6fm(36, 8) = 0.2922999859_dp 8840 aab_pm6fm(36, 9) = 3.4523210526_dp 8841 aab_pm6fm(36, 10) = 2.8136789799_dp 8842 aab_pm6fm(36, 11) = 2.4805979729_dp 8843 aab_pm6fm(36, 12) = 1.3914870024_dp 8844 aab_pm6fm(36, 13) = 2.4671308994_dp 8845 aab_pm6fm(36, 14) = 1.7640999556_dp 8846 aab_pm6fm(36, 17) = 1.8849740028_dp 8847 aab_pm6fm(36, 18) = 1.9951250553_dp 8848 aab_pm6fm(36, 19) = 2.1824870110_dp 8849 aab_pm6fm(36, 20) = 1.3051970005_dp 8850 aab_pm6fm(36, 35) = 1.5290060043_dp 8851 aab_pm6fm(36, 36) = 1.1353189945_dp 8852 aab_pm6fm(37, 1) = 2.4435560703_dp 8853 aab_pm6fm(37, 2) = 1.2707409859_dp 8854 aab_pm6fm(37, 5) = 5.5322389603_dp 8855 aab_pm6fm(37, 6) = 2.7658300400_dp 8856 aab_pm6fm(37, 7) = 0.7610470057_dp 8857 aab_pm6fm(37, 8) = 1.3349080086_dp 8858 aab_pm6fm(37, 9) = 3.6381220818_dp 8859 aab_pm6fm(37, 10) = 2.2675909996_dp 8860 aab_pm6fm(37, 13) = 0.7987740040_dp 8861 aab_pm6fm(37, 16) = 1.3031840324_dp 8862 aab_pm6fm(37, 17) = 2.2744109631_dp 8863 aab_pm6fm(37, 18) = 2.5109770298_dp 8864 aab_pm6fm(37, 35) = 1.7977659702_dp 8865 aab_pm6fm(37, 36) = 2.2687530518_dp 8866 aab_pm6fm(37, 37) = 1.1808179617_dp 8867 aab_pm6fm(38, 1) = 2.1059141159_dp 8868 aab_pm6fm(38, 6) = 1.9866880178_dp 8869 aab_pm6fm(38, 7) = 2.1836290359_dp 8870 aab_pm6fm(38, 8) = 2.1383988857_dp 8871 aab_pm6fm(38, 9) = 3.0506660938_dp 8872 aab_pm6fm(38, 14) = 2.9697799683_dp 8873 aab_pm6fm(38, 15) = 2.7891499996_dp 8874 aab_pm6fm(38, 16) = 1.5981060266_dp 8875 aab_pm6fm(38, 17) = 1.8541899920_dp 8876 aab_pm6fm(38, 22) = 2.8800299168_dp 8877 aab_pm6fm(38, 35) = 1.5243159533_dp 8878 aab_pm6fm(38, 38) = 1.0000400543_dp 8879 aab_pm6fm(39, 1) = 1.1890530586_dp 8880 aab_pm6fm(39, 6) = 1.3360940218_dp 8881 aab_pm6fm(39, 7) = 1.7787959576_dp 8882 aab_pm6fm(39, 8) = 1.8510299921_dp 8883 aab_pm6fm(39, 9) = 2.6480460167_dp 8884 aab_pm6fm(39, 13) = 1.0034999847_dp 8885 aab_pm6fm(39, 14) = 2.0168199539_dp 8886 aab_pm6fm(39, 15) = 0.9544500113_dp 8887 aab_pm6fm(39, 16) = 0.9716879725_dp 8888 aab_pm6fm(39, 17) = 1.6301519871_dp 8889 aab_pm6fm(39, 35) = 1.4012080431_dp 8890 aab_pm6fm(39, 39) = 1.0126810074_dp 8891 aab_pm6fm(40, 1) = 1.3797030449_dp 8892 aab_pm6fm(40, 6) = 2.0294270515_dp 8893 aab_pm6fm(40, 7) = 1.7070829868_dp 8894 aab_pm6fm(40, 8) = 1.7095700502_dp 8895 aab_pm6fm(40, 9) = 1.9009250402_dp 8896 aab_pm6fm(40, 13) = 1.2706199884_dp 8897 aab_pm6fm(40, 14) = 1.7508330345_dp 8898 aab_pm6fm(40, 15) = 1.0918580294_dp 8899 aab_pm6fm(40, 16) = 2.1297609806_dp 8900 aab_pm6fm(40, 17) = 1.3288350105_dp 8901 aab_pm6fm(40, 35) = 1.4468679428_dp 8902 aab_pm6fm(40, 40) = 3.8659679890_dp 8903 aab_pm6fm(41, 1) = 2.5059120655_dp 8904 aab_pm6fm(41, 6) = 2.6210119724_dp 8905 aab_pm6fm(41, 7) = 2.0238630772_dp 8906 aab_pm6fm(41, 8) = 2.0494890213_dp 8907 aab_pm6fm(41, 9) = 3.0031569004_dp 8908 aab_pm6fm(41, 11) = 2.5510098934_dp 8909 aab_pm6fm(41, 15) = 2.2216079235_dp 8910 aab_pm6fm(41, 16) = 2.2494819164_dp 8911 aab_pm6fm(41, 17) = 2.2152750492_dp 8912 aab_pm6fm(41, 19) = 4.5213599205_dp 8913 aab_pm6fm(41, 35) = 2.0066781044_dp 8914 aab_pm6fm(41, 41) = 1.7279410362_dp 8915 aab_pm6fm(42, 1) = 2.0357480049_dp 8916 aab_pm6fm(42, 6) = 2.1986720562_dp 8917 aab_pm6fm(42, 7) = 1.8694750071_dp 8918 aab_pm6fm(42, 8) = 1.7554240227_dp 8919 aab_pm6fm(42, 9) = 2.2025930882_dp 8920 aab_pm6fm(42, 11) = 2.4407699108_dp 8921 aab_pm6fm(42, 15) = 1.8504409790_dp 8922 aab_pm6fm(42, 16) = 1.9396580458_dp 8923 aab_pm6fm(42, 17) = 1.7833620310_dp 8924 aab_pm6fm(42, 19) = 3.9394199848_dp 8925 aab_pm6fm(42, 24) = 2.6746160984_dp 8926 aab_pm6fm(42, 35) = 1.2833340168_dp 8927 aab_pm6fm(42, 42) = 2.0342540741_dp 8928 aab_pm6fm(43, 1) = 2.8303449154_dp 8929 aab_pm6fm(43, 6) = 3.1983261108_dp 8930 aab_pm6fm(43, 7) = 2.3154170513_dp 8931 aab_pm6fm(43, 8) = 2.4051899910_dp 8932 aab_pm6fm(43, 9) = 3.6048150063_dp 8933 aab_pm6fm(43, 16) = 2.4634010792_dp 8934 aab_pm6fm(43, 17) = 2.5720429420_dp 8935 aab_pm6fm(43, 32) = 2.8528199196_dp 8936 aab_pm6fm(43, 34) = 2.5236599445_dp 8937 aab_pm6fm(43, 35) = 2.8282639980_dp 8938 aab_pm6fm(44, 1) = 2.8928990364_dp 8939 aab_pm6fm(44, 6) = 2.7848329544_dp 8940 aab_pm6fm(44, 7) = 3.0555040836_dp 8941 aab_pm6fm(44, 8) = 3.1349399090_dp 8942 aab_pm6fm(44, 9) = 3.8787109852_dp 8943 aab_pm6fm(44, 14) = 2.7759099007_dp 8944 aab_pm6fm(44, 15) = 0.2989160120_dp 8945 aab_pm6fm(44, 16) = 2.5080759525_dp 8946 aab_pm6fm(44, 17) = 1.7598830462_dp 8947 aab_pm6fm(44, 32) = 2.8523199558_dp 8948 aab_pm6fm(44, 34) = 2.5231599808_dp 8949 aab_pm6fm(44, 35) = 2.5847349167_dp 8950 aab_pm6fm(44, 44) = 0.5720559955_dp 8951 aab_pm6fm(45, 1) = 3.1041650772_dp 8952 aab_pm6fm(45, 6) = 3.4159910679_dp 8953 aab_pm6fm(45, 7) = 3.5854620934_dp 8954 aab_pm6fm(45, 8) = 3.9278299809_dp 8955 aab_pm6fm(45, 9) = 4.0516538620_dp 8956 aab_pm6fm(45, 14) = 2.7764899731_dp 8957 aab_pm6fm(45, 15) = 2.3346068859_dp 8958 aab_pm6fm(45, 16) = 3.1540060043_dp 8959 aab_pm6fm(45, 17) = 3.3001298904_dp 8960 aab_pm6fm(45, 32) = 2.8529000282_dp 8961 aab_pm6fm(45, 34) = 2.5237400532_dp 8962 aab_pm6fm(45, 35) = 2.9280819893_dp 8963 aab_pm6fm(45, 45) = 2.4973280430_dp 8964 aab_pm6fm(46, 1) = 2.1837608814_dp 8965 aab_pm6fm(46, 6) = 4.7771921158_dp 8966 aab_pm6fm(46, 7) = 2.3280460835_dp 8967 aab_pm6fm(46, 8) = 2.1548669338_dp 8968 aab_pm6fm(46, 9) = 4.2373118401_dp 8969 aab_pm6fm(46, 13) = 1.5727200508_dp 8970 aab_pm6fm(46, 14) = 2.9481999874_dp 8971 aab_pm6fm(46, 15) = 0.8036299944_dp 8972 aab_pm6fm(46, 16) = 2.1778008938_dp 8973 aab_pm6fm(46, 17) = 3.8712430000_dp 8974 aab_pm6fm(46, 35) = 5.9948787689_dp 8975 aab_pm6fm(46, 46) = 1.0643750429_dp 8976 aab_pm6fm(47, 1) = 2.8959360123_dp 8977 aab_pm6fm(47, 6) = 4.4043359756_dp 8978 aab_pm6fm(47, 7) = 4.6598711014_dp 8979 aab_pm6fm(47, 8) = 1.8938740492_dp 8980 aab_pm6fm(47, 9) = 4.6284232140_dp 8981 aab_pm6fm(47, 13) = 1.9287999868_dp 8982 aab_pm6fm(47, 15) = 6.0000061989_dp 8983 aab_pm6fm(47, 16) = 3.6531209946_dp 8984 aab_pm6fm(47, 17) = 4.4411759377_dp 8985 aab_pm6fm(47, 35) = 3.6774909496_dp 8986 aab_pm6fm(47, 47) = 2.1276450157_dp 8987 aab_pm6fm(48, 1) = 2.6287479401_dp 8988 aab_pm6fm(48, 6) = 1.4256780148_dp 8989 aab_pm6fm(48, 7) = 0.9704229832_dp 8990 aab_pm6fm(48, 8) = 1.6966730356_dp 8991 aab_pm6fm(48, 9) = 2.3121349812_dp 8992 aab_pm6fm(48, 14) = 1.3712249994_dp 8993 aab_pm6fm(48, 16) = 1.1822019815_dp 8994 aab_pm6fm(48, 17) = 0.9435470104_dp 8995 aab_pm6fm(48, 35) = 1.0014510155_dp 8996 aab_pm6fm(48, 48) = 1.5640439987_dp 8997 aab_pm6fm(49, 1) = 3.0641438961_dp 8998 aab_pm6fm(49, 6) = 2.1892719269_dp 8999 aab_pm6fm(49, 7) = 2.4698679447_dp 9000 aab_pm6fm(49, 8) = 2.6620950699_dp 9001 aab_pm6fm(49, 9) = 2.9487969875_dp 9002 aab_pm6fm(49, 16) = 2.5421309471_dp 9003 aab_pm6fm(49, 17) = 2.2334051132_dp 9004 aab_pm6fm(49, 31) = 1.6288700104_dp 9005 aab_pm6fm(49, 33) = 2.2995519638_dp 9006 aab_pm6fm(49, 34) = 1.9065719843_dp 9007 aab_pm6fm(49, 35) = 2.2579569817_dp 9008 aab_pm6fm(49, 49) = 2.0732409954_dp 9009 aab_pm6fm(50, 1) = 2.6489100456_dp 9010 aab_pm6fm(50, 6) = 2.4405379295_dp 9011 aab_pm6fm(50, 7) = 2.0855889320_dp 9012 aab_pm6fm(50, 8) = 2.7272601128_dp 9013 aab_pm6fm(50, 9) = 3.7242860794_dp 9014 aab_pm6fm(50, 16) = 2.1315419674_dp 9015 aab_pm6fm(50, 17) = 1.7715220451_dp 9016 aab_pm6fm(50, 32) = 2.5246329308_dp 9017 aab_pm6fm(50, 34) = 2.1273770332_dp 9018 aab_pm6fm(50, 35) = 1.5350890160_dp 9019 aab_pm6fm(50, 50) = 0.9210000038_dp 9020 aab_pm6fm(51, 1) = 1.5712720156_dp 9021 aab_pm6fm(51, 6) = 1.6962059736_dp 9022 aab_pm6fm(51, 7) = 0.6761149764_dp 9023 aab_pm6fm(51, 8) = 1.8463840485_dp 9024 aab_pm6fm(51, 9) = 2.1829218864_dp 9025 aab_pm6fm(51, 13) = 1.4226410389_dp 9026 aab_pm6fm(51, 14) = 2.6865899563_dp 9027 aab_pm6fm(51, 16) = 1.4188369513_dp 9028 aab_pm6fm(51, 17) = 1.1172870398_dp 9029 aab_pm6fm(51, 25) = 2.4003200531_dp 9030 aab_pm6fm(51, 27) = 2.2046298981_dp 9031 aab_pm6fm(51, 35) = 1.0639159679_dp 9032 aab_pm6fm(51, 43) = 2.2048499584_dp 9033 aab_pm6fm(51, 44) = 2.2043499947_dp 9034 aab_pm6fm(51, 45) = 2.2049300671_dp 9035 aab_pm6fm(51, 49) = 2.1419329643_dp 9036 aab_pm6fm(51, 51) = 1.3485349417_dp 9037 aab_pm6fm(52, 1) = 2.0391299725_dp 9038 aab_pm6fm(52, 6) = 1.9928159714_dp 9039 aab_pm6fm(52, 7) = 1.7222690582_dp 9040 aab_pm6fm(52, 8) = 1.8530639410_dp 9041 aab_pm6fm(52, 9) = 1.9985760450_dp 9042 aab_pm6fm(52, 13) = 1.3875410557_dp 9043 aab_pm6fm(52, 15) = 1.4537179470_dp 9044 aab_pm6fm(52, 16) = 1.8301700354_dp 9045 aab_pm6fm(52, 17) = 1.3002599478_dp 9046 aab_pm6fm(52, 30) = 1.2189290524_dp 9047 aab_pm6fm(52, 32) = 2.3423719406_dp 9048 aab_pm6fm(52, 33) = 1.1892529726_dp 9049 aab_pm6fm(52, 34) = 1.5660079718_dp 9050 aab_pm6fm(52, 35) = 1.2509399652_dp 9051 aab_pm6fm(52, 48) = 1.3072619438_dp 9052 aab_pm6fm(52, 49) = 1.5409879684_dp 9053 aab_pm6fm(52, 50) = 1.7639410496_dp 9054 aab_pm6fm(52, 52) = 1.1649780273_dp 9055 aab_pm6fm(53, 1) = 2.1399130821_dp 9056 aab_pm6fm(53, 2) = 2.1729838848_dp 9057 aab_pm6fm(53, 3) = 2.1212511063_dp 9058 aab_pm6fm(53, 4) = 2.2880229950_dp 9059 aab_pm6fm(53, 5) = 2.6676049232_dp 9060 aab_pm6fm(53, 6) = 2.0687100887_dp 9061 aab_pm6fm(53, 7) = 1.6775180101_dp 9062 aab_pm6fm(53, 8) = 2.2889189720_dp 9063 aab_pm6fm(53, 9) = 2.2035799026_dp 9064 aab_pm6fm(53, 10) = 2.4144148827_dp 9065 aab_pm6fm(53, 11) = 1.4030900002_dp 9066 aab_pm6fm(53, 12) = 2.0451369286_dp 9067 aab_pm6fm(53, 13) = 1.8160680532_dp 9068 aab_pm6fm(53, 14) = 1.5595790148_dp 9069 aab_pm6fm(53, 15) = 2.1315929890_dp 9070 aab_pm6fm(53, 16) = 1.8551100492_dp 9071 aab_pm6fm(53, 17) = 1.5741610527_dp 9072 aab_pm6fm(53, 18) = 1.5765869617_dp 9073 aab_pm6fm(53, 19) = 1.5397139788_dp 9074 aab_pm6fm(53, 20) = 2.1964900494_dp 9075 aab_pm6fm(53, 21) = 1.8148839474_dp 9076 aab_pm6fm(53, 22) = 1.9334690571_dp 9077 aab_pm6fm(53, 23) = 2.6835200787_dp 9078 aab_pm6fm(53, 24) = 2.6342239380_dp 9079 aab_pm6fm(53, 25) = 2.2665998936_dp 9080 aab_pm6fm(53, 26) = 1.9128290415_dp 9081 aab_pm6fm(53, 27) = 3.2352039814_dp 9082 aab_pm6fm(53, 28) = 1.0853430033_dp 9083 aab_pm6fm(53, 29) = 0.8343049884_dp 9084 aab_pm6fm(53, 30) = 1.3947620392_dp 9085 aab_pm6fm(53, 31) = 1.6717289686_dp 9086 aab_pm6fm(53, 32) = 1.8174250126_dp 9087 aab_pm6fm(53, 33) = 1.2452620268_dp 9088 aab_pm6fm(53, 35) = 1.5793759823_dp 9089 aab_pm6fm(53, 36) = 1.2385740280_dp 9090 aab_pm6fm(53, 37) = 1.4326750040_dp 9091 aab_pm6fm(53, 38) = 1.2620420456_dp 9092 aab_pm6fm(53, 39) = 1.2791099548_dp 9093 aab_pm6fm(53, 40) = 1.9951820374_dp 9094 aab_pm6fm(53, 41) = 1.9672509432_dp 9095 aab_pm6fm(53, 42) = 0.9484609962_dp 9096 aab_pm6fm(53, 43) = 1.2923120260_dp 9097 aab_pm6fm(53, 44) = 3.9532029629_dp 9098 aab_pm6fm(53, 45) = 3.7081699371_dp 9099 aab_pm6fm(53, 46) = 5.1445441246_dp 9100 aab_pm6fm(53, 47) = 2.5931611061_dp 9101 aab_pm6fm(53, 48) = 0.9962379932_dp 9102 aab_pm6fm(53, 49) = 2.3517580032_dp 9103 aab_pm6fm(53, 50) = 1.8556330204_dp 9104 aab_pm6fm(53, 51) = 1.1553150415_dp 9105 aab_pm6fm(53, 52) = 1.4939509630_dp 9106 aab_pm6fm(53, 53) = 1.5199249983_dp 9107 aab_pm6fm(54, 1) = 1.3568609953_dp 9108 aab_pm6fm(54, 2) = 2.4978320599_dp 9109 aab_pm6fm(54, 3) = 2.4668951035_dp 9110 aab_pm6fm(54, 4) = 6.0000028610_dp 9111 aab_pm6fm(54, 5) = 5.0519571304_dp 9112 aab_pm6fm(54, 6) = 1.7044399977_dp 9113 aab_pm6fm(54, 7) = 1.9329520464_dp 9114 aab_pm6fm(54, 8) = 0.8392329812_dp 9115 aab_pm6fm(54, 9) = 1.1288119555_dp 9116 aab_pm6fm(54, 10) = 1.3302019835_dp 9117 aab_pm6fm(54, 11) = 2.1030030251_dp 9118 aab_pm6fm(54, 12) = 2.6984140873_dp 9119 aab_pm6fm(54, 13) = 2.4120390415_dp 9120 aab_pm6fm(54, 14) = 3.0870599747_dp 9121 aab_pm6fm(54, 17) = 1.5463960171_dp 9122 aab_pm6fm(54, 18) = 0.5915200114_dp 9123 aab_pm6fm(54, 19) = 1.1712499857_dp 9124 aab_pm6fm(54, 20) = 1.5106530190_dp 9125 aab_pm6fm(54, 35) = 1.4396179914_dp 9126 aab_pm6fm(54, 36) = 0.5515609980_dp 9127 aab_pm6fm(54, 37) = 1.0878230333_dp 9128 aab_pm6fm(54, 53) = 0.7991549969_dp 9129 aab_pm6fm(54, 54) = 1.2447619438_dp 9130 aab_pm6fm(55, 1) = 0.2648819983_dp 9131 aab_pm6fm(55, 5) = 1.4871100187_dp 9132 aab_pm6fm(55, 6) = 2.1471040249_dp 9133 aab_pm6fm(55, 7) = 2.4465320110_dp 9134 aab_pm6fm(55, 8) = 2.0851390362_dp 9135 aab_pm6fm(55, 9) = 2.8341000080_dp 9136 aab_pm6fm(55, 15) = 2.9249529839_dp 9137 aab_pm6fm(55, 16) = 0.2894119918_dp 9138 aab_pm6fm(55, 17) = 1.6736630201_dp 9139 aab_pm6fm(55, 35) = 1.1671890020_dp 9140 aab_pm6fm(55, 53) = 0.9195619822_dp 9141 aab_pm6fm(55, 55) = 1.1708430052_dp 9142 aab_pm6fm(56, 1) = 6.0001349449_dp 9143 aab_pm6fm(56, 6) = 0.7706260085_dp 9144 aab_pm6fm(56, 7) = 1.1482330561_dp 9145 aab_pm6fm(56, 8) = 1.2830179930_dp 9146 aab_pm6fm(56, 9) = 3.0006179810_dp 9147 aab_pm6fm(56, 13) = 2.1059238911_dp 9148 aab_pm6fm(56, 14) = 1.2404199839_dp 9149 aab_pm6fm(56, 16) = 0.7051879764_dp 9150 aab_pm6fm(56, 17) = 1.0710439682_dp 9151 aab_pm6fm(56, 22) = 2.1760399342_dp 9152 aab_pm6fm(56, 35) = 1.1903460026_dp 9153 aab_pm6fm(56, 53) = 0.9825279713_dp 9154 aab_pm6fm(56, 56) = 0.3392690122_dp 9155 aab_pm6fm(57, 1) = 0.8336669803_dp 9156 aab_pm6fm(57, 6) = 0.6048690081_dp 9157 aab_pm6fm(57, 7) = 0.7588809729_dp 9158 aab_pm6fm(57, 8) = 1.3183330297_dp 9159 aab_pm6fm(57, 9) = 2.3793349266_dp 9160 aab_pm6fm(57, 13) = 1.0035099983_dp 9161 aab_pm6fm(57, 14) = 2.0168199539_dp 9162 aab_pm6fm(57, 15) = 0.9544500113_dp 9163 aab_pm6fm(57, 16) = 1.8341289759_dp 9164 aab_pm6fm(57, 17) = 0.9937530160_dp 9165 aab_pm6fm(57, 35) = 0.7581840158_dp 9166 aab_pm6fm(57, 53) = 0.5926659703_dp 9167 aab_pm6fm(57, 57) = 4.2480669022_dp 9168 aab_pm6fm(64, 1) = 0.3908700049_dp 9169 aab_pm6fm(64, 6) = 0.4468699992_dp 9170 aab_pm6fm(64, 7) = 1.1594099998_dp 9171 aab_pm6fm(64, 8) = 0.8620399833_dp 9172 aab_pm6fm(64, 9) = 1.4979799986_dp 9173 aab_pm6fm(64, 13) = 1.0035099983_dp 9174 aab_pm6fm(64, 14) = 2.0168199539_dp 9175 aab_pm6fm(64, 15) = 0.9544500113_dp 9176 aab_pm6fm(64, 16) = 2.0039300919_dp 9177 aab_pm6fm(64, 17) = 0.8068100214_dp 9178 aab_pm6fm(64, 35) = 0.7158100009_dp 9179 aab_pm6fm(64, 53) = 0.5853599906_dp 9180 aab_pm6fm(64, 64) = 3.3481800556_dp 9181 aab_pm6fm(71, 1) = 1.4157899618_dp 9182 aab_pm6fm(71, 6) = 2.3128130436_dp 9183 aab_pm6fm(71, 7) = 2.1413021088_dp 9184 aab_pm6fm(71, 8) = 2.1924860477_dp 9185 aab_pm6fm(71, 15) = 5.6188201904_dp 9186 aab_pm6fm(71, 17) = 2.7536358833_dp 9187 aab_pm6fm(71, 35) = 2.3226180077_dp 9188 aab_pm6fm(71, 53) = 2.2483479977_dp 9189 aab_pm6fm(72, 1) = 1.4237879515_dp 9190 aab_pm6fm(72, 5) = 1.6334999800_dp 9191 aab_pm6fm(72, 6) = 1.0021940470_dp 9192 aab_pm6fm(72, 7) = 1.3324099779_dp 9193 aab_pm6fm(72, 8) = 1.6332889795_dp 9194 aab_pm6fm(72, 9) = 2.2908029556_dp 9195 aab_pm6fm(72, 12) = 1.9113500118_dp 9196 aab_pm6fm(72, 13) = 0.9491500258_dp 9197 aab_pm6fm(72, 14) = 2.1893000603_dp 9198 aab_pm6fm(72, 15) = 1.2312200069_dp 9199 aab_pm6fm(72, 16) = 2.3271100521_dp 9200 aab_pm6fm(72, 17) = 1.2971169949_dp 9201 aab_pm6fm(72, 20) = 2.0545001030_dp 9202 aab_pm6fm(72, 33) = 1.7994999886_dp 9203 aab_pm6fm(72, 35) = 1.0907590389_dp 9204 aab_pm6fm(72, 53) = 1.0140960217_dp 9205 aab_pm6fm(72, 56) = 2.2648301125_dp 9206 aab_pm6fm(72, 72) = 0.5441439748_dp 9207 aab_pm6fm(73, 1) = 2.2880139351_dp 9208 aab_pm6fm(73, 6) = 1.8389489651_dp 9209 aab_pm6fm(73, 7) = 2.0536789894_dp 9210 aab_pm6fm(73, 8) = 2.4126288891_dp 9211 aab_pm6fm(73, 9) = 3.1073899269_dp 9212 aab_pm6fm(73, 11) = 2.5511200428_dp 9213 aab_pm6fm(73, 15) = 2.5137999058_dp 9214 aab_pm6fm(73, 16) = 2.2467229366_dp 9215 aab_pm6fm(73, 17) = 1.6088049412_dp 9216 aab_pm6fm(73, 19) = 4.5214700699_dp 9217 aab_pm6fm(73, 35) = 1.6403759718_dp 9218 aab_pm6fm(73, 53) = 2.4010529518_dp 9219 aab_pm6fm(73, 73) = 2.0828630924_dp 9220 aab_pm6fm(74, 1) = 2.1308801174_dp 9221 aab_pm6fm(74, 6) = 2.0974800587_dp 9222 aab_pm6fm(74, 7) = 1.5960400105_dp 9223 aab_pm6fm(74, 8) = 1.3590199947_dp 9224 aab_pm6fm(74, 9) = 1.4460500479_dp 9225 aab_pm6fm(74, 11) = 2.5510299206_dp 9226 aab_pm6fm(74, 15) = 2.3380599022_dp 9227 aab_pm6fm(74, 16) = 1.5425699949_dp 9228 aab_pm6fm(74, 17) = 1.3106900454_dp 9229 aab_pm6fm(74, 19) = 4.5213799477_dp 9230 aab_pm6fm(74, 35) = 1.2932599783_dp 9231 aab_pm6fm(74, 53) = 1.5735700130_dp 9232 aab_pm6fm(74, 74) = 2.9408700466_dp 9233 aab_pm6fm(75, 1) = 1.6345000267_dp 9234 aab_pm6fm(75, 6) = 2.3062849045_dp 9235 aab_pm6fm(75, 7) = 1.9183319807_dp 9236 aab_pm6fm(75, 8) = 1.9677469730_dp 9237 aab_pm6fm(75, 9) = 2.1542189121_dp 9238 aab_pm6fm(75, 14) = 2.7759299278_dp 9239 aab_pm6fm(75, 15) = 1.8041679859_dp 9240 aab_pm6fm(75, 16) = 1.0839190483_dp 9241 aab_pm6fm(75, 17) = 1.4338749647_dp 9242 aab_pm6fm(75, 32) = 2.8523399830_dp 9243 aab_pm6fm(75, 34) = 2.5231699944_dp 9244 aab_pm6fm(75, 35) = 1.6030600071_dp 9245 aab_pm6fm(75, 51) = 2.2043600082_dp 9246 aab_pm6fm(75, 53) = 2.6101191044_dp 9247 aab_pm6fm(75, 75) = 6.0002579689_dp 9248 aab_pm6fm(76, 1) = 3.4041800499_dp 9249 aab_pm6fm(76, 6) = 2.3364999294_dp 9250 aab_pm6fm(76, 7) = 1.1430900097_dp 9251 aab_pm6fm(76, 8) = 1.3503600359_dp 9252 aab_pm6fm(76, 9) = 1.5076199770_dp 9253 aab_pm6fm(76, 11) = 2.5507400036_dp 9254 aab_pm6fm(76, 15) = 2.8360900879_dp 9255 aab_pm6fm(76, 16) = 2.8094999790_dp 9256 aab_pm6fm(76, 17) = 1.8330700397_dp 9257 aab_pm6fm(76, 19) = 4.5210900307_dp 9258 aab_pm6fm(76, 35) = 1.7668800354_dp 9259 aab_pm6fm(76, 53) = 2.2037599087_dp 9260 aab_pm6fm(76, 76) = 2.0216300488_dp 9261 aab_pm6fm(77, 1) = 1.0339000225_dp 9262 aab_pm6fm(77, 6) = 1.6902949810_dp 9263 aab_pm6fm(77, 7) = 3.9345080853_dp 9264 aab_pm6fm(77, 8) = 3.7482719421_dp 9265 aab_pm6fm(77, 9) = 2.9827990532_dp 9266 aab_pm6fm(77, 11) = 2.5508201122_dp 9267 aab_pm6fm(77, 15) = 2.7140600681_dp 9268 aab_pm6fm(77, 16) = 3.2048339844_dp 9269 aab_pm6fm(77, 17) = 2.0097699165_dp 9270 aab_pm6fm(77, 19) = 4.5211701393_dp 9271 aab_pm6fm(77, 35) = 2.0381419659_dp 9272 aab_pm6fm(77, 53) = 3.4109139442_dp 9273 aab_pm6fm(77, 77) = 5.7716631889_dp 9274 aab_pm6fm(78, 1) = 4.0011978149_dp 9275 aab_pm6fm(78, 6) = 3.3067219257_dp 9276 aab_pm6fm(78, 7) = 2.3079230785_dp 9277 aab_pm6fm(78, 8) = 2.1105630398_dp 9278 aab_pm6fm(78, 9) = 3.7144410610_dp 9279 aab_pm6fm(78, 13) = 1.5723600388_dp 9280 aab_pm6fm(78, 14) = 0.9999899864_dp 9281 aab_pm6fm(78, 15) = 1.4032390118_dp 9282 aab_pm6fm(78, 16) = 2.7915000916_dp 9283 aab_pm6fm(78, 17) = 2.1085259914_dp 9284 aab_pm6fm(78, 35) = 2.1853070259_dp 9285 aab_pm6fm(78, 53) = 3.0773379803_dp 9286 aab_pm6fm(78, 78) = 3.4042758942_dp 9287 aab_pm6fm(79, 1) = 3.3690409660_dp 9288 aab_pm6fm(79, 6) = 4.5800161362_dp 9289 aab_pm6fm(79, 7) = 2.1380949020_dp 9290 aab_pm6fm(79, 8) = 1.5487630367_dp 9291 aab_pm6fm(79, 9) = 4.4531450272_dp 9292 aab_pm6fm(79, 13) = 1.5725699663_dp 9293 aab_pm6fm(79, 15) = 1.6187130213_dp 9294 aab_pm6fm(79, 16) = 4.3062381744_dp 9295 aab_pm6fm(79, 17) = 3.5394139290_dp 9296 aab_pm6fm(79, 35) = 0.5819110274_dp 9297 aab_pm6fm(79, 53) = 0.5779160261_dp 9298 aab_pm6fm(79, 79) = 0.9031620026_dp 9299 aab_pm6fm(80, 1) = 1.1365870237_dp 9300 aab_pm6fm(80, 6) = 0.7958160043_dp 9301 aab_pm6fm(80, 7) = 0.3321520090_dp 9302 aab_pm6fm(80, 8) = 1.0521450043_dp 9303 aab_pm6fm(80, 9) = 1.2405719757_dp 9304 aab_pm6fm(80, 14) = 2.7708599567_dp 9305 aab_pm6fm(80, 15) = 0.6086040139_dp 9306 aab_pm6fm(80, 16) = 1.0416820049_dp 9307 aab_pm6fm(80, 17) = 0.4307309985_dp 9308 aab_pm6fm(80, 22) = 3.4146299362_dp 9309 aab_pm6fm(80, 35) = 0.6387169957_dp 9310 aab_pm6fm(80, 52) = 0.2915000021_dp 9311 aab_pm6fm(80, 53) = 0.7581620216_dp 9312 aab_pm6fm(80, 80) = 0.4744130075_dp 9313 aab_pm6fm(81, 1) = 0.6736580133_dp 9314 aab_pm6fm(81, 5) = 1.5283470154_dp 9315 aab_pm6fm(81, 6) = 1.3903449774_dp 9316 aab_pm6fm(81, 7) = 0.9823349714_dp 9317 aab_pm6fm(81, 8) = 1.5500680208_dp 9318 aab_pm6fm(81, 9) = 1.4695160389_dp 9319 aab_pm6fm(81, 16) = 0.9948509932_dp 9320 aab_pm6fm(81, 17) = 0.8461930156_dp 9321 aab_pm6fm(81, 35) = 0.8744189739_dp 9322 aab_pm6fm(81, 53) = 0.9020119905_dp 9323 aab_pm6fm(81, 81) = 1.1916840076_dp 9324 aab_pm6fm(82, 1) = 1.5226759911_dp 9325 aab_pm6fm(82, 3) = 1.0018099546_dp 9326 aab_pm6fm(82, 5) = 0.9111970067_dp 9327 aab_pm6fm(82, 6) = 1.5255930424_dp 9328 aab_pm6fm(82, 7) = 1.3173940182_dp 9329 aab_pm6fm(82, 8) = 1.7632100582_dp 9330 aab_pm6fm(82, 9) = 3.2889020443_dp 9331 aab_pm6fm(82, 15) = 4.5167999268_dp 9332 aab_pm6fm(82, 16) = 1.0275189877_dp 9333 aab_pm6fm(82, 17) = 1.0941230059_dp 9334 aab_pm6fm(82, 23) = 1.5000000000_dp 9335 aab_pm6fm(82, 24) = 1.8607599735_dp 9336 aab_pm6fm(82, 30) = 1.5000000000_dp 9337 aab_pm6fm(82, 34) = 2.0000000000_dp 9338 aab_pm6fm(82, 35) = 0.8655499816_dp 9339 aab_pm6fm(82, 41) = 1.5000000000_dp 9340 aab_pm6fm(82, 42) = 2.0000000000_dp 9341 aab_pm6fm(82, 52) = 1.0025589466_dp 9342 aab_pm6fm(82, 53) = 0.9834740162_dp 9343 aab_pm6fm(82, 82) = 1.8817640543_dp 9344 aab_pm6fm(83, 1) = 1.6799050570_dp 9345 aab_pm6fm(83, 3) = 0.3401400149_dp 9346 aab_pm6fm(83, 6) = 1.5340249538_dp 9347 aab_pm6fm(83, 7) = 1.1438759565_dp 9348 aab_pm6fm(83, 8) = 1.5532970428_dp 9349 aab_pm6fm(83, 9) = 2.3554000854_dp 9350 aab_pm6fm(83, 16) = 1.4668790102_dp 9351 aab_pm6fm(83, 17) = 1.2729749680_dp 9352 aab_pm6fm(83, 34) = 1.3447459936_dp 9353 aab_pm6fm(83, 35) = 1.1462329626_dp 9354 aab_pm6fm(83, 53) = 1.3021709919_dp 9355 aab_pm6fm(83, 83) = 1.0740640163_dp 9356 9357 DO i = 0, nelem 9358 DO j = i + 1, nelem 9359 xab = xab_pm6fm(i, j) + xab_pm6fm(j, i) 9360 xab_pm6fm(i, j) = xab 9361 xab_pm6fm(j, i) = xab 9362 aab = aab_pm6fm(i, j) + aab_pm6fm(j, i) 9363 aab_pm6fm(i, j) = aab 9364 aab_pm6fm(j, i) = aab 9365 END DO 9366 END DO 9367 9368 init = 1 9369 9370 END SUBROUTINE init_pm6fm_pair_params 9371 9372END MODULE semi_empirical_parameters 9373 9374