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semi_empirical_parameters.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Default parameter sets for semi empirical models: sep%...
10!> ass, asp, app, a.u. parameters for the SCP-NDDO calculations
11!> ad, am, aq, a.u. parameters for the multipole approximation to
12!> dd, qq a.u. the two-centre, two-electron integrals.
13!> alp A**(-1) the exponents used to calculate the core-core
14!> repulsion terms.
15!> beta eV parameters for the two-centre, one-electron core
16!> resonance integrals.
17!> z the CORE charge on each element.
18!> eheat kcal/mol the experimental heat of formation for each element.
19!> eisol eV the calculated electronic energies for each element.
20!> fn1 A*eV AM1/PM3 specific parameters
21!> fn2 A**(-2) for the core-core repulsion
22!> fn3 A interaction.
23!> pre eV PDDG function
24!> d A PDDG function
25!> bfn1-3 special core-core interactions
26!>
27!> gdd, gpd, gsd, eV parameters for the Coulomb and exchange one-centre,
28!> gp2, gpp, gsp, eV two-electron integrals.
29!> gss, hsp eV
30!> uss, upp, udd eV electron kinetic energy integrals.
31!> sto_exponents a.u. the Slater exponents of the basis functions.
32!>
33!> all dimensions will be converted to a.u. at the end of the routines
34!> \par History
35!> BK (12.10.2004)
36!> JGH (36.03.2006) added PDDG function
37!> Samuele Giani - Teo (28.01.2008) : Parameters for PM6
38!> Troy Van Voorhis (12.03.2015): Parameters for PM6-FM
39!> Teodoro Laino [tlaino] - 03.2008 - University of Zurich: preparing for d-orbitals
40!> \author JGH (14.08.2004)
41! **************************************************************************************************
42MODULE semi_empirical_parameters
43
44 USE input_constants, ONLY: &
45 do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, &
46 do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1
47 USE kinds, ONLY: dp
48 USE periodic_table, ONLY: ptable
49 USE physcon, ONLY: angstrom,&
50 evolt,&
51 kcalmol
52 USE semi_empirical_par_utils, ONLY: calpar,&
53 convert_param_to_cp2k,&
54 valence_electrons
55 USE semi_empirical_types, ONLY: semi_empirical_type
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59
60 PRIVATE
61
62 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_parameters'
63
64 INTEGER, PARAMETER, PRIVATE :: nelem = 106
65
66 REAL(KIND=dp), DIMENSION(0:nelem, 0:nelem) :: xab_pm6, aab_pm6, xab_pm6fm, aab_pm6fm
67
68 PUBLIC :: mndo_default_parameter, &
69 am1_default_parameter, &
70 rm1_default_parameter, &
71 pdg_default_parameter, &
72 pm3_default_parameter, &
73 pm6_default_parameter, &
74 pm6fm_default_parameter, &
75 pcharge_default_parameter, &
76 pnnl_default_parameter
77
78CONTAINS
79
80! **************************************************************************************************
81!> \brief Default parameter sets for semi empirical models: POINT_CHARGE
82!> \param sep ...
83!> \param z ...
84! **************************************************************************************************
85 SUBROUTINE pcharge_default_parameter(sep, z)
86 TYPE(semi_empirical_type), POINTER :: sep
87 INTEGER :: z
88
89 sep%typ = do_method_pchg
90 sep%name = "CLASSICAL"
91 sep%eheat = 0.0_dp
92 sep%z = z
93 sep%defined = .true.
94 CALL valence_electrons(sep, extended_basis_set=.false.)
95
96 END SUBROUTINE pcharge_default_parameter
97
98! **************************************************************************************************
99!> \brief Default parameter sets for semi empirical models: MNDO
100!> \param sep ...
101!> \param z ...
102!> \param itype ...
103! **************************************************************************************************
104 SUBROUTINE mndo_default_parameter(sep, z, itype)
105 TYPE(semi_empirical_type), POINTER :: sep
106 INTEGER, INTENT(IN) :: z, itype
107
108 sep%typ = itype
109 sep%name = ptable(z)%name
110 sep%eheat = ptable(z)%heat_of_formation/kcalmol
111 sep%z = z
112
113 SELECT CASE (z)
114 CASE DEFAULT
115 cpabort("invalid atomic number")
116 CASE (0)
117 sep%defined = .true.
118 CASE (1)
119 !Hydrogen
120 sep%defined = .true.
121 sep%alp = 2.5441341_dp
122 sep%beta(0) = -6.9890640_dp
123 sep%sto_exponents(0) = 1.3319670_dp
124 sep%uss = -11.9062760_dp
125 sep%gss = 12.8480000_dp
126 sep%ass = 1.0e-16_dp
127 sep%asp = 1.0e-16_dp
128 sep%app = 1.0e-16_dp
129 CASE (2)
130 CASE (3)
131 !Lithium
132 sep%defined = .true.
133 sep%alp = 1.2083987_dp
134 sep%beta(0) = -0.1904126_dp
135 sep%beta(1) = -0.1904126_dp
136 sep%sto_exponents(0) = 0.4296141_dp
137 sep%sto_exponents(1) = 0.7554884_dp
138 sep%uss = -4.8578570_dp
139 sep%upp = -2.0266084_dp
140 sep%gss = 7.5947069_dp
141 sep%gsp = 6.7259856_dp
142 sep%gpp = 8.6596829_dp
143 sep%gp2 = 3.8714751_dp
144 sep%hsp = 5.0003381_dp
145 CASE (4)
146 !Beryllium
147 sep%defined = .true.
148 sep%uss = -16.6023780_dp
149 sep%upp = -10.7037710_dp
150 sep%beta(0) = -4.0170960_dp
151 sep%beta(1) = -4.0170960_dp
152 sep%sto_exponents(0) = 1.0042100_dp
153 sep%sto_exponents(1) = 1.0042100_dp
154 sep%alp = 1.6694340_dp
155 sep%gss = 9.0000000_dp
156 sep%gsp = 7.4300000_dp
157 sep%gpp = 6.9700000_dp
158 sep%gp2 = 6.2200000_dp
159 sep%hsp = 1.2800000_dp
160 CASE (5)
161 !Boron
162 sep%defined = .true.
163 sep%uss = -34.5471300_dp
164 sep%upp = -23.1216900_dp
165 sep%beta(0) = -8.2520540_dp
166 sep%beta(1) = -8.2520540_dp
167 sep%sto_exponents(0) = 1.5068010_dp
168 sep%sto_exponents(1) = 1.5068010_dp
169 sep%alp = 2.1349930_dp
170 sep%gss = 10.5900000_dp
171 sep%gsp = 9.5600000_dp
172 sep%gpp = 8.8600000_dp
173 sep%gp2 = 7.8600000_dp
174 sep%hsp = 1.8100000_dp
175 CASE (6)
176 !Carbon
177 sep%defined = .true.
178 sep%uss = -52.2797450_dp
179 sep%upp = -39.2055580_dp
180 sep%beta(0) = -18.9850440_dp
181 sep%beta(1) = -7.9341220_dp
182 sep%sto_exponents(0) = 1.7875370_dp
183 sep%sto_exponents(1) = 1.7875370_dp
184 sep%alp = 2.5463800_dp
185 sep%gss = 12.2300000_dp
186 sep%gsp = 11.4700000_dp
187 sep%gpp = 11.0800000_dp
188 sep%gp2 = 9.8400000_dp
189 sep%hsp = 2.4300000_dp
190 CASE (7)
191 !Nitrogen
192 sep%defined = .true.
193 sep%uss = -71.9321220_dp
194 sep%upp = -57.1723190_dp
195 sep%beta(0) = -20.4957580_dp
196 sep%beta(1) = -20.4957580_dp
197 sep%sto_exponents(0) = 2.2556140_dp
198 sep%sto_exponents(1) = 2.2556140_dp
199 sep%alp = 2.8613420_dp
200 sep%gss = 13.5900000_dp
201 sep%gsp = 12.6600000_dp
202 sep%gpp = 12.9800000_dp
203 sep%gp2 = 11.5900000_dp
204 sep%hsp = 3.1400000_dp
205 CASE (8)
206 !Oxygen
207 sep%defined = .true.
208 sep%uss = -99.6443090_dp
209 sep%upp = -77.7974720_dp
210 sep%beta(0) = -32.6880820_dp
211 sep%beta(1) = -32.6880820_dp
212 sep%sto_exponents(0) = 2.6999050_dp
213 sep%sto_exponents(1) = 2.6999050_dp
214 sep%alp = 3.1606040_dp
215 sep%gss = 15.4200000_dp
216 sep%gsp = 14.4800000_dp
217 sep%gpp = 14.5200000_dp
218 sep%gp2 = 12.9800000_dp
219 sep%hsp = 3.9400000_dp
220 sep%ass = 1.0e-16_dp
221 sep%asp = 6.0_dp
222 sep%app = 1.0e-16_dp
223 CASE (9)
224 !Fluorine
225 sep%defined = .true.
226 sep%uss = -131.0715480_dp
227 sep%upp = -105.7821370_dp
228 sep%beta(0) = -48.2904660_dp
229 sep%beta(1) = -36.5085400_dp
230 sep%sto_exponents(0) = 2.8484870_dp
231 sep%sto_exponents(1) = 2.8484870_dp
232 sep%alp = 3.4196606_dp
233 sep%gss = 16.9200000_dp
234 sep%gsp = 17.2500000_dp
235 sep%gpp = 16.7100000_dp
236 sep%gp2 = 14.9100000_dp
237 sep%hsp = 4.8300000_dp
238 CASE (10)
239 CASE (11)
240 !Sodium
241 sep%defined = .true.
242 sep%uss = -5.1235942_dp
243 sep%upp = -3.0124713_dp
244 sep%beta(0) = -1.4916657_dp
245 sep%beta(1) = -0.2208233_dp
246 sep%sto_exponents(0) = 0.8213124_dp
247 sep%sto_exponents(1) = 1.0303270_dp
248 sep%alp = 5.9940638_dp
249 sep%gss = 6.9934520_dp
250 sep%gsp = 5.4380530_dp
251 sep%gpp = 6.9285408_dp
252 sep%gp2 = 2.4299952_dp
253 sep%hsp = 3.1374231_dp
254 CASE (12)
255 !Magnesium
256 sep%defined = .true.
257 sep%uss = -14.8057921_dp
258 sep%upp = -12.7545494_dp
259 sep%beta(0) = -0.0999626_dp
260 sep%beta(1) = -7.6952692_dp
261 sep%sto_exponents(0) = 0.9394811_dp
262 sep%sto_exponents(1) = 1.3103428_dp
263 sep%alp = 0.5354201_dp
264 sep%gss = 6.9632774_dp
265 sep%gsp = 8.2410934_dp
266 sep%gpp = 10.0000349_dp
267 sep%gp2 = 9.0593304_dp
268 sep%hsp = 0.7165063_dp
269 CASE (13)
270 !Aluminium
271 sep%defined = .true.
272 sep%uss = -23.8070970_dp
273 sep%upp = -17.5198780_dp
274 sep%beta(0) = -2.6702840_dp
275 sep%beta(1) = -2.6702840_dp
276 sep%sto_exponents(0) = 1.4441610_dp
277 sep%sto_exponents(1) = 1.4441610_dp
278 sep%alp = 1.8688394_dp
279 sep%gss = 8.0900000_dp
280 sep%gsp = 6.6300000_dp
281 sep%gpp = 5.9800000_dp
282 sep%gp2 = 5.4000000_dp
283 sep%hsp = 0.7000000_dp
284 CASE (14)
285 !Silicon
286 sep%defined = .true.
287 sep%uss = -37.0375330_dp
288 sep%upp = -27.7696780_dp
289 sep%beta(0) = -9.0868040_dp
290 sep%beta(1) = -1.0758270_dp
291 sep%sto_exponents(0) = 1.3159860_dp
292 sep%sto_exponents(1) = 1.7099430_dp
293 sep%alp = 2.2053160_dp
294 sep%gss = 9.8200000_dp
295 sep%gsp = 8.3600000_dp
296 sep%gpp = 7.3100000_dp
297 sep%gp2 = 6.5400000_dp
298 sep%hsp = 1.3200000_dp
299 CASE (15)
300 !Phosphorus
301 sep%defined = .true.
302 sep%uss = -56.1433600_dp
303 sep%upp = -42.8510800_dp
304 sep%beta(0) = -6.7916000_dp
305 sep%beta(1) = -6.7916000_dp
306 sep%sto_exponents(0) = 2.1087200_dp
307 sep%sto_exponents(1) = 1.7858100_dp
308 sep%alp = 2.4152800_dp
309 sep%gss = 11.5600000_dp
310 sep%gsp = 10.0800000_dp
311 sep%gpp = 8.6400000_dp
312 sep%gp2 = 7.6800000_dp
313 sep%hsp = 1.9200000_dp
314 CASE (16)
315 !Sulphur
316 sep%defined = .true.
317 sep%uss = -72.2422810_dp
318 sep%upp = -56.9732070_dp
319 sep%beta(0) = -10.7616700_dp
320 sep%beta(1) = -10.1084330_dp
321 sep%sto_exponents(0) = 2.3129620_dp
322 sep%sto_exponents(1) = 2.0091460_dp
323 sep%alp = 2.4780260_dp
324 sep%gss = 12.8800000_dp
325 sep%gsp = 11.2600000_dp
326 sep%gpp = 9.9000000_dp
327 sep%gp2 = 8.8300000_dp
328 sep%hsp = 2.2600000_dp
329 CASE (17)
330 !Chlorine
331 sep%defined = .true.
332 sep%uss = -100.2271660_dp
333 sep%upp = -77.3786670_dp
334 sep%beta(0) = -14.2623200_dp
335 sep%beta(1) = -14.2623200_dp
336 sep%sto_exponents(0) = 3.7846450_dp
337 sep%sto_exponents(1) = 2.0362630_dp
338 sep%alp = 2.5422010_dp
339 sep%gss = 15.0300000_dp
340 sep%gsp = 13.1600000_dp
341 sep%gpp = 11.3000000_dp
342 sep%gp2 = 9.9700000_dp
343 sep%hsp = 2.4200000_dp
344 CASE (18)
345 CASE (19)
346 !Potassium
347 sep%defined = .true.
348 sep%uss = -3.6401731_dp
349 sep%upp = -2.0249253_dp
350 sep%beta(0) = -0.1361851_dp
351 sep%beta(1) = -2.8142350_dp
352 sep%sto_exponents(0) = 0.7276039_dp
353 sep%sto_exponents(1) = 0.9871174_dp
354 sep%alp = 0.5616422_dp
355 sep%gss = 3.7939792_dp
356 sep%gsp = 6.4170233_dp
357 sep%gpp = 5.0972823_dp
358 sep%gp2 = 2.1945567_dp
359 sep%hsp = 1.5788130_dp
360 CASE (20)
361 !Calcium
362 sep%defined = .true.
363 sep%uss = -12.3919094_dp
364 sep%upp = -9.9348289_dp
365 sep%beta(0) = -8.6404687_dp
366 sep%beta(1) = -9.9515712_dp
367 sep%sto_exponents(0) = 1.0034161_dp
368 sep%sto_exponents(1) = 1.3102564_dp
369 sep%alp = 0.4999997_dp
370 sep%gss = 6.5321649_dp
371 sep%gsp = 6.5424442_dp
372 sep%gpp = 6.4627059_dp
373 sep%gp2 = 6.3842472_dp
374 sep%hsp = 0.5789676_dp
375 CASE (21:29)
376 CASE (30)
377 !Zinc
378 sep%defined = .true.
379 sep%uss = -20.8397160_dp
380 sep%upp = -19.6252240_dp
381 sep%beta(0) = -1.0000000_dp
382 sep%beta(1) = -2.0000000_dp
383 sep%sto_exponents(0) = 2.0473590_dp
384 sep%sto_exponents(1) = 1.4609460_dp
385 sep%alp = 1.5064570_dp
386 sep%gss = 11.8000000_dp
387 sep%gsp = 11.1820180_dp
388 sep%gpp = 13.3000000_dp
389 sep%gp2 = 12.9305200_dp
390 sep%hsp = 0.4846060_dp
391 CASE (31)
392 !Gallium
393 sep%defined = .true.
394 sep%uss = -28.3044924_dp
395 sep%upp = -27.2063910_dp
396 sep%beta(0) = -3.9987435_dp
397 sep%beta(1) = -4.3146711_dp
398 sep%sto_exponents(0) = 0.6986316_dp
399 sep%sto_exponents(1) = 1.8386933_dp
400 sep%alp = 2.7577991_dp
401 sep%gss = 7.5468114_dp
402 sep%gsp = 10.4697612_dp
403 sep%gpp = 8.4599454_dp
404 sep%gp2 = 10.4251148_dp
405 sep%hsp = 1.0628013_dp
406 CASE (32)
407 !Germanium
408 sep%defined = .true.
409 sep%uss = -33.9493670_dp
410 sep%upp = -27.4251050_dp
411 sep%beta(0) = -4.5164790_dp
412 sep%beta(1) = -1.7555170_dp
413 sep%sto_exponents(0) = 1.2931800_dp
414 sep%sto_exponents(1) = 2.0205640_dp
415 sep%alp = 1.9784980_dp
416 sep%gss = 9.8000000_dp
417 sep%gsp = 8.3000000_dp
418 sep%gpp = 7.3000000_dp
419 sep%gp2 = 6.5000000_dp
420 sep%hsp = 1.3000000_dp
421 CASE (33)
422 !Arsenic
423 sep%defined = .true.
424 sep%uss = -38.6240790_dp
425 sep%upp = -33.4995395_dp
426 sep%beta(0) = -3.9998231_dp
427 sep%beta(1) = -4.9056176_dp
428 sep%sto_exponents(0) = 2.5614338_dp
429 sep%sto_exponents(1) = 1.6117315_dp
430 sep%alp = 1.9381219_dp
431 sep%gss = 6.7464011_dp
432 sep%gsp = 5.6174985_dp
433 sep%gpp = 6.9333925_dp
434 sep%gp2 = 6.3054798_dp
435 sep%hsp = 0.5994346_dp
436 CASE (34)
437 !Selenium
438 sep%defined = .true.
439 sep%uss = -49.8117347_dp
440 sep%upp = -38.0475911_dp
441 sep%beta(0) = -12.4685178_dp
442 sep%beta(1) = -5.1744376_dp
443 sep%sto_exponents(0) = 0.7242956_dp
444 sep%sto_exponents(1) = 1.9267288_dp
445 sep%alp = 2.3513155_dp
446 sep%gss = 10.3549483_dp
447 sep%gsp = 5.2801360_dp
448 sep%gpp = 7.3611317_dp
449 sep%gp2 = 6.1897284_dp
450 sep%hsp = 0.5996560_dp
451 CASE (35)
452 !Bromine
453 sep%defined = .true.
454 sep%uss = -99.98644050_dp
455 sep%upp = -75.67130750_dp
456 sep%beta(0) = -8.91710700_dp
457 sep%beta(1) = -9.94374000_dp
458 sep%sto_exponents(0) = 3.85430190_dp
459 sep%sto_exponents(1) = 2.19920910_dp
460 sep%alp = 2.44570510_dp
461 sep%gss = 15.03643948_dp
462 sep%gsp = 13.03468242_dp
463 sep%gpp = 11.27632539_dp
464 sep%gp2 = 9.85442552_dp
465 sep%hsp = 2.45586832_dp
466 CASE (36)
467 CASE (37)
468 !Rubidium
469 sep%defined = .true.
470 sep%uss = -4.3098071_dp
471 sep%upp = -2.7381921_dp
472 sep%beta(0) = -2.2062173_dp
473 sep%beta(1) = -6.2176392_dp
474 sep%sto_exponents(0) = 4.0001632_dp
475 sep%sto_exponents(1) = 0.9187408_dp
476 sep%alp = 0.9976197_dp
477 sep%gss = 10.7409462_dp
478 sep%gsp = 11.4853623_dp
479 sep%gpp = 8.9878480_dp
480 sep%gp2 = 7.7258368_dp
481 sep%hsp = 0.1999294_dp
482 CASE (38)
483 !Strontium
484 sep%defined = .true.
485 sep%uss = -10.8451287_dp
486 sep%upp = -8.3129821_dp
487 sep%beta(0) = -9.9683427_dp
488 sep%beta(1) = -9.9946390_dp
489 sep%sto_exponents(0) = 1.3729266_dp
490 sep%sto_exponents(1) = 1.1118128_dp
491 sep%alp = 0.5082703_dp
492 sep%gss = 4.9305520_dp
493 sep%gsp = 4.4249843_dp
494 sep%gpp = 4.0178045_dp
495 sep%gp2 = 4.0335640_dp
496 sep%hsp = 0.6272993_dp
497 CASE (39:47)
498 CASE (48)
499 !Cadmium
500 sep%defined = .true.
501 sep%uss = -26.1908325_dp
502 sep%upp = -22.4523736_dp
503 sep%beta(0) = -11.9610608_dp
504 sep%beta(1) = -3.9999848_dp
505 sep%sto_exponents(0) = 1.4192491_dp
506 sep%sto_exponents(1) = 1.0480637_dp
507 sep%alp = 1.1507745_dp
508 sep%gss = 17.2196544_dp
509 sep%gsp = 17.9900180_dp
510 sep%gpp = 19.2007795_dp
511 sep%gp2 = 19.0000212_dp
512 sep%hsp = 0.7384511_dp
513 CASE (49)
514 !Indium
515 sep%defined = .true.
516 sep%uss = -28.0980892_dp
517 sep%upp = -19.2780588_dp
518 sep%beta(0) = -6.3107479_dp
519 sep%beta(1) = -2.7025837_dp
520 sep%sto_exponents(0) = 1.7625740_dp
521 sep%sto_exponents(1) = 1.8648962_dp
522 sep%alp = 2.3438756_dp
523 sep%gss = 9.4928794_dp
524 sep%gsp = 7.0094241_dp
525 sep%gpp = 9.6640986_dp
526 sep%gp2 = 7.0100315_dp
527 sep%hsp = 0.5995894_dp
528 CASE (50)
529 !Tin
530 sep%defined = .true.
531 sep%uss = -40.8518020_dp
532 sep%upp = -28.5602490_dp
533 sep%beta(0) = -3.2351470_dp
534 sep%beta(1) = -4.2904160_dp
535 sep%sto_exponents(0) = 2.0803800_dp
536 sep%sto_exponents(1) = 1.9371060_dp
537 sep%alp = 1.8008140_dp
538 sep%gss = 9.8000000_dp
539 sep%gsp = 8.3000000_dp
540 sep%gpp = 7.3000000_dp
541 sep%gp2 = 6.5000000_dp
542 sep%hsp = 1.3000000_dp
543 CASE (51)
544 !Antimony
545 sep%defined = .true.
546 sep%uss = -42.0643435_dp
547 sep%upp = -35.0626031_dp
548 sep%beta(0) = -0.9999715_dp
549 sep%beta(1) = -4.0920176_dp
550 sep%sto_exponents(0) = 3.6458835_dp
551 sep%sto_exponents(1) = 1.9733156_dp
552 sep%alp = 1.9763403_dp
553 sep%gss = 10.6739308_dp
554 sep%gsp = 7.0477648_dp
555 sep%gpp = 6.7446162_dp
556 sep%gp2 = 6.3408531_dp
557 sep%hsp = 0.5997512_dp
558 CASE (52)
559 !Tellurium
560 sep%defined = .true.
561 sep%uss = -84.2274722_dp
562 sep%upp = -46.5332871_dp
563 sep%beta(0) = -8.5622652_dp
564 sep%beta(1) = -2.6942963_dp
565 sep%sto_exponents(0) = 2.7461609_dp
566 sep%sto_exponents(1) = 1.6160376_dp
567 sep%alp = 2.2924145_dp
568 sep%gss = 5.1367706_dp
569 sep%gsp = 11.0720752_dp
570 sep%gpp = 5.8447934_dp
571 sep%gp2 = 5.0720495_dp
572 sep%hsp = 0.5997994_dp
573 CASE (53)
574 !Iodine
575 sep%defined = .true.
576 sep%uss = -100.00305380_dp
577 sep%upp = -74.61146920_dp
578 sep%beta(0) = -7.41445100_dp
579 sep%beta(1) = -6.19678100_dp
580 sep%sto_exponents(0) = 2.27296100_dp
581 sep%sto_exponents(1) = 2.16949800_dp
582 sep%alp = 2.20732000_dp
583 sep%gss = 15.04044855_dp
584 sep%gsp = 13.05655798_dp
585 sep%gpp = 11.14778369_dp
586 sep%gp2 = 9.91409071_dp
587 sep%hsp = 2.45638202_dp
588 CASE (54)
589 CASE (55)
590 !Cesium
591 sep%defined = .true.
592 sep%uss = -3.2184078_dp
593 sep%upp = -1.7699113_dp
594 sep%beta(0) = -1.6043600_dp
595 sep%beta(1) = -4.2698040_dp
596 sep%sto_exponents(0) = 6.0004170_dp
597 sep%sto_exponents(1) = 0.8986916_dp
598 sep%alp = 0.4981646_dp
599 sep%gss = 7.6447851_dp
600 sep%gsp = 3.0454989_dp
601 sep%gpp = 10.0000745_dp
602 sep%gp2 = 6.1761092_dp
603 sep%hsp = 0.4647853_dp
604 CASE (56)
605 !Barium
606 sep%defined = .true.
607 sep%uss = -10.1125345_dp
608 sep%upp = -8.2347224_dp
609 sep%beta(0) = -9.9994459_dp
610 sep%beta(1) = -9.6197255_dp
611 sep%sto_exponents(0) = 1.9765973_dp
612 sep%sto_exponents(1) = 1.3157348_dp
613 sep%alp = 0.8594840_dp
614 sep%gss = 4.8486178_dp
615 sep%gsp = 4.5659982_dp
616 sep%gpp = 5.0937708_dp
617 sep%gp2 = 5.2125824_dp
618 sep%hsp = 0.5237082_dp
619 CASE (57:79)
620 CASE (80)
621 !Mercury
622 sep%defined = .true.
623 sep%uss = -19.8095740_dp
624 sep%upp = -13.1025300_dp
625 sep%beta(0) = -0.4045250_dp
626 sep%beta(1) = -6.2066830_dp
627 sep%sto_exponents(0) = 2.2181840_dp
628 sep%sto_exponents(1) = 2.0650380_dp
629 sep%alp = 1.3356410_dp
630 sep%gss = 10.8000000_dp
631 sep%gsp = 9.3000000_dp
632 sep%gpp = 14.3000000_dp
633 sep%gp2 = 13.5000000_dp
634 sep%hsp = 1.3000000_dp
635 CASE (81)
636 !Thallium
637 sep%defined = .true.
638 sep%uss = -29.7009655_dp
639 sep%upp = -29.5937539_dp
640 sep%beta(0) = -4.9667442_dp
641 sep%beta(1) = -7.7616060_dp
642 sep%sto_exponents(0) = 4.0000447_dp
643 sep%sto_exponents(1) = 1.8076332_dp
644 sep%alp = 1.3116968_dp
645 sep%gss = 8.8675337_dp
646 sep%gsp = 12.1148290_dp
647 sep%gpp = 10.6532769_dp
648 sep%gp2 = 13.5333191_dp
649 sep%hsp = 0.5997565_dp
650 CASE (82)
651 !Lead
652 sep%defined = .true.
653 sep%uss = -47.3196920_dp
654 sep%upp = -28.8475600_dp
655 sep%beta(0) = -8.0423870_dp
656 sep%beta(1) = -3.0000000_dp
657 sep%sto_exponents(0) = 2.4982860_dp
658 sep%sto_exponents(1) = 2.0820710_dp
659 sep%alp = 1.7283330_dp
660 sep%gss = 9.8000000_dp
661 sep%gsp = 8.3000000_dp
662 sep%gpp = 7.3000000_dp
663 sep%gp2 = 6.5000000_dp
664 sep%hsp = 1.3000000_dp
665 CASE (83)
666 !Bismuth
667 sep%defined = .true.
668 sep%uss = -53.5827147_dp
669 sep%upp = -39.4572213_dp
670 sep%beta(0) = -9.0000249_dp
671 sep%beta(1) = -1.9830269_dp
672 sep%sto_exponents(0) = 2.6772255_dp
673 sep%sto_exponents(1) = 0.6936864_dp
674 sep%alp = 5.7660628_dp
675 sep%gss = 8.3702778_dp
676 sep%gsp = 7.7974668_dp
677 sep%gpp = 9.8303165_dp
678 sep%gp2 = 8.9291355_dp
679 sep%hsp = 0.5999908_dp
680 CASE (84:nelem)
681 END SELECT
682 ! In case overwrite with MNDO-d parameters
683 IF (itype == do_method_mndod) CALL mndod_default_parameter(sep, z)
684 ! Finalize parameters for the element
685 CALL valence_electrons(sep, extended_basis_set=(itype == do_method_mndod))
686 CALL calpar(z, sep)
687 CALL convert_param_to_cp2k(sep)
688
689 END SUBROUTINE mndo_default_parameter
690
691! **************************************************************************************************
692!> \brief Default parameter sets for semi empirical models developed at PNNL
693!> \param sep ...
694!> \param z ...
695! **************************************************************************************************
696 SUBROUTINE pnnl_default_parameter(sep, z)
697 TYPE(semi_empirical_type), POINTER :: sep
698 INTEGER, INTENT(IN) :: z
699
700 REAL(kind=dp), PARAMETER :: ang = 0.529167_dp, ev = 27.21_dp
701
702 sep%typ = do_method_pnnl
703 sep%name = ptable(z)%name
704 sep%eheat = ptable(z)%heat_of_formation/kcalmol
705 sep%z = z
706
707 SELECT CASE (z)
708 CASE DEFAULT
709 cpabort("invalid atomic number")
710 CASE (0)
711 sep%defined = .true.
712 CASE (1)
713 !Hydrogen
714 sep%defined = .true.
715 sep%alp = 3.323150026265647_dp*ang/angstrom
716 sep%beta(0) = -6.070138572957370_dp*evolt/ev
717 sep%beta(1) = 0.0_dp*evolt/ev
718 sep%sto_exponents(0) = 1.220643961907751_dp
719 sep%sto_exponents(1) = 1.351277996861119_dp
720 sep%uss = -11.185667_dp*evolt/ev
721 sep%upp = 1000000.0_dp*evolt/ev
722 sep%gss = 14.794208_dp*evolt/ev
723 sep%gsp = 0.0_dp*evolt/ev
724 sep%gpp = 0.0_dp*evolt/ev
725 sep%gp2 = 0.0_dp*evolt/ev
726 sep%hsp = 0.0_dp*evolt/ev
727 sep%ass = 1.0e-16_dp
728 sep%asp = 3.355792629670590_dp
729 sep%app = 0.03941680815458009_dp
730 sep%de = 20.06411392885370_dp/ev
731 sep%nr = 1
732 sep%acoul = 16.27368453086666_dp/ev
733 ! This parameterization explicitly supports
734 ! p-orbitals for H. So by default we turn them
735 ! on for this element.
736 sep%p_orbitals_on_h = .true.
737 CASE (8)
738 !Oxygen
739 sep%defined = .true.
740 sep%alp = 2.980042911001686_dp*ang/angstrom
741 sep%beta(0) = -40.62654394990248_dp*evolt/ev
742 sep%beta(1) = -28.39467965792422_dp*evolt/ev
743 sep%sto_exponents(0) = 3.814650982832301_dp
744 sep%sto_exponents(1) = 2.446497244623426_dp
745 sep%uss = -79.081852_dp*evolt/ev
746 sep%upp = -72.59032_dp*evolt/ev
747 sep%gss = 15.75576_dp*evolt/ev
748 sep%gsp = 10.62116_dp*evolt/ev
749 sep%gpp = 13.654016_dp*evolt/ev
750 sep%gp2 = 12.406095_dp*evolt/ev
751 sep%hsp = 0.593883_dp*evolt/ev
752 sep%ass = 1.0e-16_dp
753 sep%asp = 3.583554483196465_dp
754 sep%app = 0.0008605218877175237_dp
755 sep%de = 7.159002319741392_dp/ev
756 sep%nr = 2
757 sep%acoul = 16.22361790703965_dp/ev
758 END SELECT
759 ! Finalize parameters for the element
760 CALL valence_electrons(sep, extended_basis_set=.false.)
761 CALL calpar(z, sep)
762 CALL convert_param_to_cp2k(sep)
763
764 END SUBROUTINE pnnl_default_parameter
765
766! **************************************************************************************************
767!> \brief Additional default parameter sets for semi empirical models: MNDO-d
768!> \param sep ...
769!> \param z ...
770! **************************************************************************************************
771 SUBROUTINE mndod_default_parameter(sep, z)
772 TYPE(semi_empirical_type), POINTER :: sep
773 INTEGER :: z
774
775 SELECT CASE (z)
776 CASE (11)
777 ! Sodium
778 sep%defined = .true.
779 sep%uss = -5.20100000_dp
780 sep%upp = -2.71257317_dp
781 sep%beta(0) = -1.08738166_dp
782 sep%beta(1) = -0.48623935_dp
783 sep%sto_exponents(0) = 0.98750834_dp
784 sep%sto_exponents(1) = 0.89334983_dp
785 sep%zn(0) = 0.65411258_dp
786 sep%zn(1) = 0.56440874_dp
787 sep%alp = 1.17010202_dp
788 sep%gss = 4.59444476_dp
789 sep%gsp = 4.14757400_dp
790 sep%gpp = 4.29919761_dp
791 sep%gp2 = 3.79695732_dp
792 sep%hsp = 0.53440874_dp
793 CASE (12)
794 ! Magnesium
795 sep%defined = .true.
796 sep%uss = -15.09700000_dp
797 sep%upp = -10.65000000_dp
798 sep%beta(0) = -1.89588355_dp
799 sep%beta(1) = -2.14108943_dp
800 sep%sto_exponents(0) = 1.44890446_dp
801 sep%sto_exponents(1) = 0.95293002_dp
802 sep%zn(0) = 1.05000000_dp
803 sep%zn(1) = 0.92527190_dp
804 sep%alp = 1.62146984_dp
805 sep%gss = 7.37513258_dp
806 sep%gsp = 6.88890741_dp
807 sep%gpp = 7.04795383_dp
808 sep%gp2 = 6.22459871_dp
809 sep%hsp = 0.72673390_dp
810 CASE (13)
811 !Aluminium
812 sep%defined = .true.
813 sep%uss = -24.01792910_dp
814 sep%upp = -20.79597967_dp
815 sep%udd = -5.22082737_dp
816 sep%beta(0) = -7.10185851_dp
817 sep%beta(1) = -2.31809618_dp
818 sep%beta(2) = -3.35638545_dp
819 sep%sto_exponents(0) = 1.79402273_dp
820 sep%sto_exponents(1) = 1.37130919_dp
821 sep%sto_exponents(2) = 0.80591133_dp
822 sep%zn(0) = 1.22249269_dp
823 sep%zn(1) = 1.09291990_dp
824 sep%zn(2) = 0.80038285_dp
825 sep%alp = 1.44301676_dp
826 sep%gss = 8.58671016_dp
827 sep%gsp = 7.66469306_dp
828 sep%gpp = 8.32495723_dp
829 sep%gp2 = 7.35242020_dp
830 sep%hsp = 0.54401293_dp
831 CASE (14)
832 !Silicon
833 sep%defined = .true.
834 sep%uss = -36.05153000_dp
835 sep%upp = -27.53569100_dp
836 sep%udd = -14.67743900_dp
837 sep%beta(0) = -8.21073420_dp
838 sep%beta(1) = -4.88462030_dp
839 sep%beta(2) = -2.60801150_dp
840 sep%sto_exponents(0) = 1.91565460_dp
841 sep%sto_exponents(1) = 1.68161130_dp
842 sep%sto_exponents(2) = 0.96677166_dp
843 sep%zn(0) = 1.52929180_dp
844 sep%zn(1) = 0.97628075_dp
845 sep%zn(2) = 0.93816441_dp
846 sep%alp = 1.66006930_dp
847 sep%gss = 10.74164700_dp
848 sep%gsp = 7.56066640_dp
849 sep%gpp = 7.43649690_dp
850 sep%gp2 = 6.56775150_dp
851 sep%hsp = 0.87753880_dp
852 CASE (15)
853 !Phosphorus
854 sep%defined = .true.
855 sep%uss = -47.05552900_dp
856 sep%upp = -38.06705900_dp
857 sep%udd = -23.69159700_dp
858 sep%beta(0) = -8.90210430_dp
859 sep%beta(1) = -9.38611080_dp
860 sep%beta(2) = -2.09170080_dp
861 sep%sto_exponents(0) = 2.26646290_dp
862 sep%sto_exponents(1) = 1.94001490_dp
863 sep%sto_exponents(2) = 1.10010900_dp
864 sep%zn(0) = 1.63437610_dp
865 sep%zn(1) = 1.08291170_dp
866 sep%zn(2) = 1.00651470_dp
867 sep%alp = 1.85255120_dp
868 sep%gss = 11.4797530_dp
869 sep%gsp = 8.55756910_dp
870 sep%gpp = 8.24872280_dp
871 sep%gp2 = 7.28509170_dp
872 sep%hsp = 2.10780440_dp
873 CASE (16)
874 !Sulphur
875 sep%defined = .true.
876 sep%uss = -56.88912800_dp
877 sep%upp = -47.27474500_dp
878 sep%udd = -25.09511800_dp
879 sep%beta(0) = -10.99954500_dp
880 sep%beta(1) = -12.21543700_dp
881 sep%beta(2) = -1.88066950_dp
882 sep%sto_exponents(0) = 2.22585050_dp
883 sep%sto_exponents(1) = 2.09970560_dp
884 sep%sto_exponents(2) = 1.23147250_dp
885 sep%zn(0) = 1.73639140_dp
886 sep%zn(1) = 1.12118170_dp
887 sep%zn(2) = 1.05084670_dp
888 sep%alp = 2.02305950_dp
889 sep%gss = 12.19630200_dp
890 sep%gsp = 8.85390090_dp
891 sep%gpp = 8.54023240_dp
892 sep%gp2 = 7.54254650_dp
893 sep%hsp = 2.64635230_dp
894 CASE (17)
895 !Chlorine
896 sep%defined = .true.
897 sep%uss = -69.62297275_dp
898 sep%upp = -59.10072899_dp
899 sep%udd = -36.67457320_dp
900 sep%beta(0) = -6.03729165_dp
901 sep%beta(1) = -19.18338497_dp
902 sep%beta(2) = -1.87778198_dp
903 sep%sto_exponents(0) = 2.56161065_dp
904 sep%sto_exponents(1) = 2.38933800_dp
905 sep%sto_exponents(2) = 1.25139777_dp
906 sep%zn(0) = 1.88087547_dp
907 sep%zn(1) = 1.18104227_dp
908 sep%zn(2) = 1.14061555_dp
909 sep%alp = 2.18030019_dp
910 sep%gss = 13.21114854_dp
911 sep%gsp = 9.41949513_dp
912 sep%gpp = 8.99620033_dp
913 sep%gp2 = 7.94524745_dp
914 sep%hsp = 3.08149862_dp
915 CASE (30)
916 !Zinc
917 sep%defined = .true.
918 sep%uss = -18.02300000_dp
919 sep%upp = -12.24216585_dp
920 sep%beta(0) = -5.01726076_dp
921 sep%beta(1) = -0.71205972_dp
922 sep%sto_exponents(0) = 1.73150352_dp
923 sep%sto_exponents(1) = 1.39358305_dp
924 sep%zn(0) = 1.56600000_dp
925 sep%zn(1) = 0.862839817_dp
926 sep%alp = 1.51763697_dp
927 sep%gss = 8.56072836_dp
928 sep%gsp = 7.49003598_dp
929 sep%gpp = 5.13964830_dp
930 sep%gp2 = 4.50540309_dp
931 sep%hsp = 0.53294610_dp
932 CASE (35)
933 !Bromine
934 sep%defined = .true.
935 sep%uss = -65.40277790_dp
936 sep%upp = -54.55375352_dp
937 sep%udd = -13.72809929_dp
938 sep%beta(0) = -8.31497607_dp
939 sep%beta(1) = -10.50704145_dp
940 sep%beta(2) = -0.96259930_dp
941 sep%sto_exponents(0) = 2.59054101_dp
942 sep%sto_exponents(1) = 2.33085649_dp
943 sep%sto_exponents(2) = 1.35736115_dp
944 sep%zn(0) = 2.23581544_dp
945 sep%zn(1) = 1.43292654_dp
946 sep%zn(2) = 1.24257826_dp
947 sep%alp = 2.09105000_dp
948 sep%gss = 12.22235546_dp
949 sep%gsp = 8.26372010_dp
950 sep%gpp = 8.53546437_dp
951 sep%gp2 = 7.48216712_dp
952 sep%hsp = 2.74952230_dp
953 CASE (48)
954 ! Cadmium
955 sep%defined = .true.
956 sep%uss = -16.96970000_dp
957 sep%upp = -12.40096476_dp
958 sep%beta(0) = -2.77154379_dp
959 sep%beta(1) = -1.80565019_dp
960 sep%sto_exponents(0) = 1.74880559_dp
961 sep%sto_exponents(1) = 1.56321473_dp
962 sep%zn(0) = 1.76314840_dp
963 sep%zn(1) = 1.52551900_dp
964 sep%alp = 1.42461329_dp
965 sep%gss = 7.90443438_dp
966 sep%gsp = 7.51570687_dp
967 sep%gpp = 7.47999993_dp
968 sep%gp2 = 6.51866416_dp
969 sep%hsp = 0.63674441_dp
970 CASE (53)
971 !Iodine
972 sep%defined = .true.
973 sep%uss = -62.76535256_dp
974 sep%upp = -50.29211568_dp
975 sep%udd = -12.24830501_dp
976 sep%beta(0) = -10.69948666_dp
977 sep%beta(1) = -4.94117776_dp
978 sep%beta(2) = -2.35046098_dp
979 sep%sto_exponents(0) = 2.75654324_dp
980 sep%sto_exponents(1) = 2.25307954_dp
981 sep%sto_exponents(2) = 1.50233509_dp
982 sep%zn(0) = 2.67241100_dp
983 sep%zn(1) = 1.57229871_dp
984 sep%zn(2) = 1.25884802_dp
985 sep%alp = 1.90617441_dp
986 sep%gss = 11.98078196_dp
987 sep%gsp = 7.85590192_dp
988 sep%gpp = 7.70937227_dp
989 sep%gp2 = 6.71855729_dp
990 sep%hsp = 2.07147462_dp
991 CASE (80)
992 !Mercury
993 sep%defined = .true.
994 sep%uss = -18.81564903_dp
995 sep%upp = -13.39711352_dp
996 sep%beta(0) = -2.21872239_dp
997 sep%beta(1) = -2.90978573_dp
998 sep%sto_exponents(0) = 2.33310757_dp
999 sep%sto_exponents(1) = 1.70831069_dp
1000 sep%zn(0) = 2.18600011_dp
1001 sep%zn(1) = 1.70500462_dp
1002 sep%alp = 1.38224172_dp
1003 sep%gss = 8.31564948_dp
1004 sep%gsp = 8.21217300_dp
1005 sep%gpp = 7.11525878_dp
1006 sep%gp2 = 6.17124983_dp
1007 sep%hsp = 0.83594100_dp
1008 END SELECT
1009
1010 END SUBROUTINE mndod_default_parameter
1011
1012! **************************************************************************************************
1013!> \brief Default parameter sets for semi empirical models: AM1
1014!> \param sep ...
1015!> \param z ...
1016! **************************************************************************************************
1017 SUBROUTINE am1_default_parameter(sep, z)
1018 TYPE(semi_empirical_type), POINTER :: sep
1019 INTEGER :: z
1020
1021 sep%typ = do_method_am1
1022 sep%name = ptable(z)%name
1023 sep%eheat = ptable(z)%heat_of_formation/kcalmol
1024 sep%z = z
1025
1026 SELECT CASE (z)
1027 CASE DEFAULT
1028 cpabort("invalid atomic number")
1029 CASE (0)
1030 sep%defined = .true.
1031 CASE (1)
1032 !Hydrogen
1033 sep%defined = .true.
1034 sep%alp = 2.8823240_dp
1035 sep%beta(0) = -6.1737870_dp
1036 sep%sto_exponents(0) = 1.1880780_dp
1037 sep%uss = -11.3964270_dp
1038 sep%gss = 12.8480000_dp
1039 sep%fn1(1) = 0.1227960_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.2000000_dp
1040 sep%fn1(2) = 0.0050900_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8000000_dp
1041 sep%fn1(3) = -0.0183360_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.1000000_dp
1042 CASE (2)
1043 CASE (3)
1044 !Lithium
1045 sep%defined = .true.
1046 sep%alp = 1.2501400_dp
1047 sep%beta(0) = -1.3500400_dp
1048 sep%beta(1) = -1.3500400_dp
1049 sep%sto_exponents(0) = 0.7023800_dp
1050 sep%sto_exponents(1) = 0.7023800_dp
1051 sep%uss = -5.1280000_dp
1052 sep%upp = -2.7212000_dp
1053 sep%gss = 7.3000000_dp
1054 sep%gsp = 5.4200000_dp
1055 sep%gpp = 5.0000000_dp
1056 sep%gp2 = 4.5200000_dp
1057 sep%hsp = 0.8300000_dp
1058 CASE (4)
1059 !Beryllium
1060 sep%defined = .true.
1061 sep%alp = 1.6694340_dp
1062 sep%beta(0) = -4.0170960_dp
1063 sep%beta(1) = -4.0170960_dp
1064 sep%sto_exponents(0) = 1.0042100_dp
1065 sep%sto_exponents(1) = 1.0042100_dp
1066 sep%uss = -16.6023780_dp
1067 sep%upp = -10.7037710_dp
1068 sep%gss = 9.0000000_dp
1069 sep%gsp = 7.4300000_dp
1070 sep%gpp = 6.9700000_dp
1071 sep%gp2 = 6.2200000_dp
1072 sep%hsp = 1.2800000_dp
1073 CASE (5)
1074 !Boron
1075 sep%defined = .true.
1076 sep%alp = 2.4469090_dp
1077 sep%beta(0) = -9.5991140_dp
1078 sep%beta(1) = -6.2737570_dp
1079 sep%sto_exponents(0) = 1.6117090_dp
1080 sep%sto_exponents(1) = 1.5553850_dp
1081 sep%uss = -34.4928700_dp
1082 sep%upp = -22.6315250_dp
1083 sep%gss = 10.5900000_dp
1084 sep%gsp = 9.5600000_dp
1085 sep%gpp = 8.8600000_dp
1086 sep%gp2 = 7.8600000_dp
1087 sep%hsp = 1.8100000_dp
1088 sep%bfn1(1, 1) = 0.1826130_dp; sep%bfn2(1, 1) = 6.0000000_dp; sep%bfn3(1, 1) = 0.7275920_dp
1089 sep%bfn1(2, 1) = 0.1185870_dp; sep%bfn2(2, 1) = 6.0000000_dp; sep%bfn3(2, 1) = 1.4666390_dp
1090 sep%bfn1(3, 1) = -0.0732800_dp; sep%bfn2(3, 1) = 5.0000000_dp; sep%bfn3(3, 1) = 1.5709750_dp
1091 sep%bfn1(1, 2) = 0.4122530_dp; sep%bfn2(1, 2) = 10.0000000_dp; sep%bfn3(1, 2) = 0.8325860_dp
1092 sep%bfn1(2, 2) = -0.1499170_dp; sep%bfn2(2, 2) = 6.0000000_dp; sep%bfn3(2, 2) = 1.1862200_dp
1093 sep%bfn1(3, 2) = 0.0000000_dp; sep%bfn2(3, 2) = 0.0000000_dp; sep%bfn3(3, 2) = 0.0000000_dp
1094 sep%bfn1(1, 3) = 0.2617510_dp; sep%bfn2(1, 3) = 8.0000000_dp; sep%bfn3(1, 3) = 1.0639950_dp
1095 sep%bfn1(2, 3) = 0.0502750_dp; sep%bfn2(2, 3) = 5.0000000_dp; sep%bfn3(2, 3) = 1.9364920_dp
1096 sep%bfn1(3, 3) = 0.0000000_dp; sep%bfn2(3, 3) = 0.0000000_dp; sep%bfn3(3, 3) = 0.0000000_dp
1097 sep%bfn1(1, 4) = 0.3592440_dp; sep%bfn2(1, 4) = 9.0000000_dp; sep%bfn3(1, 4) = 0.8193510_dp
1098 sep%bfn1(2, 4) = 0.0747290_dp; sep%bfn2(2, 4) = 9.0000000_dp; sep%bfn3(2, 4) = 1.5744140_dp
1099 sep%bfn1(3, 4) = 0.0000000_dp; sep%bfn2(3, 4) = 0.0000000_dp; sep%bfn3(3, 4) = 0.0000000_dp
1100 CASE (6)
1101 !Carbon
1102 sep%defined = .true.
1103 sep%alp = 2.6482740_dp
1104 sep%beta(0) = -15.7157830_dp
1105 sep%beta(1) = -7.7192830_dp
1106 sep%sto_exponents(0) = 1.8086650_dp
1107 sep%sto_exponents(1) = 1.6851160_dp
1108 sep%uss = -52.0286580_dp
1109 sep%upp = -39.6142390_dp
1110 sep%gss = 12.2300000_dp
1111 sep%gsp = 11.4700000_dp
1112 sep%gpp = 11.0800000_dp
1113 sep%gp2 = 9.8400000_dp
1114 sep%hsp = 2.4300000_dp
1115 sep%fn1(1) = 0.0113550_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.6000000_dp
1116 sep%fn1(2) = 0.0459240_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8500000_dp
1117 sep%fn1(3) = -0.0200610_dp; sep%fn2(3) = 5.0000000_dp; sep%fn3(3) = 2.0500000_dp
1118 sep%fn1(4) = -0.0012600_dp; sep%fn2(4) = 5.0000000_dp; sep%fn3(4) = 2.6500000_dp
1119 CASE (7)
1120 !Nitrogen
1121 sep%defined = .true.
1122 sep%alp = 2.9472860_dp
1123 sep%beta(0) = -20.2991100_dp
1124 sep%beta(1) = -18.2386660_dp
1125 sep%sto_exponents(0) = 2.3154100_dp
1126 sep%sto_exponents(1) = 2.1579400_dp
1127 sep%uss = -71.8600000_dp
1128 sep%upp = -57.1675810_dp
1129 sep%gss = 13.5900000_dp
1130 sep%gsp = 12.6600000_dp
1131 sep%gpp = 12.9800000_dp
1132 sep%gp2 = 11.5900000_dp
1133 sep%hsp = 3.1400000_dp
1134 sep%fn1(1) = 0.0252510_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.5000000_dp
1135 sep%fn1(2) = 0.0289530_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 2.1000000_dp
1136 sep%fn1(3) = -0.0058060_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.4000000_dp
1137 CASE (8)
1138 !Oxygen
1139 sep%defined = .true.
1140 sep%alp = 4.4553710_dp
1141 sep%beta(0) = -29.2727730_dp
1142 sep%beta(1) = -29.2727730_dp
1143 sep%sto_exponents(0) = 3.1080320_dp
1144 sep%sto_exponents(1) = 2.5240390_dp
1145 sep%uss = -97.8300000_dp
1146 sep%upp = -78.2623800_dp
1147 sep%gss = 15.4200000_dp
1148 sep%gsp = 14.4800000_dp
1149 sep%gpp = 14.5200000_dp
1150 sep%gp2 = 12.9800000_dp
1151 sep%hsp = 3.9400000_dp
1152 sep%fn1(1) = 0.2809620_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 0.8479180_dp
1153 sep%fn1(2) = 0.0814300_dp; sep%fn2(2) = 7.0000000_dp; sep%fn3(2) = 1.4450710_dp
1154 CASE (9)
1155 !Fluorine
1156 sep%defined = .true.
1157 sep%alp = 5.5178000_dp
1158 sep%beta(0) = -69.5902770_dp
1159 sep%beta(1) = -27.9223600_dp
1160 sep%sto_exponents(0) = 3.7700820_dp
1161 sep%sto_exponents(1) = 2.4946700_dp
1162 sep%uss = -136.1055790_dp
1163 sep%upp = -104.8898850_dp
1164 sep%gss = 16.9200000_dp
1165 sep%gsp = 17.2500000_dp
1166 sep%gpp = 16.7100000_dp
1167 sep%gp2 = 14.9100000_dp
1168 sep%hsp = 4.8300000_dp
1169 sep%fn1(1) = 0.2420790_dp; sep%fn2(1) = 4.8000000_dp; sep%fn3(1) = 0.9300000_dp
1170 sep%fn1(2) = 0.0036070_dp; sep%fn2(2) = 4.6000000_dp; sep%fn3(2) = 1.6600000_dp
1171 CASE (10:11)
1172 CASE (12)
1173 !Magnesium
1174 sep%defined = .true.
1175 sep%uss = -14.96959313_dp
1176 sep%upp = -11.56229248_dp
1177 sep%beta(0) = -1.25974355_dp
1178 sep%beta(1) = -0.77836604_dp
1179 sep%sto_exponents(0) = 1.22339270_dp
1180 sep%sto_exponents(1) = 1.02030798_dp
1181 sep%alp = 1.67049799_dp
1182 sep%gss = 7.50132277_dp
1183 sep%gsp = 6.34591536_dp
1184 sep%gpp = 4.77534467_dp
1185 sep%gp2 = 4.34017279_dp
1186 sep%hsp = 0.48930466_dp
1187 sep%fn1(1) = 2.55017735_dp; sep%fn2(1) = 4.29397225_dp; sep%fn3(1) = 0.79989601_dp
1188 sep%fn1(2) = -0.00565806_dp; sep%fn2(2) = 2.96053910_dp; sep%fn3(2) = 1.47499983_dp
1189 sep%fn1(3) = -0.00610286_dp; sep%fn2(3) = 2.61416919_dp; sep%fn3(3) = 2.42604040_dp
1190 CASE (13)
1191 !Aluminium
1192 sep%defined = .true.
1193 sep%alp = 1.9765860_dp
1194 sep%beta(0) = -3.8668220_dp
1195 sep%beta(1) = -2.3171460_dp
1196 sep%sto_exponents(0) = 1.5165930_dp
1197 sep%sto_exponents(1) = 1.3063470_dp
1198 sep%sto_exponents(2) = 1.0000000_dp
1199 sep%uss = -24.3535850_dp
1200 sep%upp = -18.3636450_dp
1201 sep%gss = 8.0900000_dp
1202 sep%gsp = 6.6300000_dp
1203 sep%gpp = 5.9800000_dp
1204 sep%gp2 = 5.4000000_dp
1205 sep%hsp = 0.7000000_dp
1206 sep%fn1(1) = 0.0900000_dp; sep%fn2(1) = 12.3924430_dp; sep%fn3(1) = 2.0503940_dp
1207 CASE (14)
1208 !Silicon
1209 sep%defined = .true.
1210 sep%alp = 2.257816_dp
1211 sep%beta(0) = -3.784852_dp
1212 sep%beta(1) = -1.968123_dp
1213 sep%sto_exponents(0) = 1.830697_dp
1214 sep%sto_exponents(1) = 1.2849530_dp
1215 sep%sto_exponents(2) = 1.0000000_dp
1216 sep%uss = -33.9536220_dp
1217 sep%upp = -28.9347490_dp
1218 sep%gss = 9.8200000_dp
1219 sep%gsp = 8.3600000_dp
1220 sep%gpp = 7.3100000_dp
1221 sep%gp2 = 6.5400000_dp
1222 sep%hsp = 1.3200000_dp
1223 sep%fn1(1) = 0.25000000_dp; sep%fn2(1) = 9.00000000_dp; sep%fn3(1) = 0.91145300_dp
1224 sep%fn1(2) = 0.06151300_dp; sep%fn2(2) = 5.00000000_dp; sep%fn3(2) = 1.99556900_dp
1225 sep%fn1(3) = 0.00207890_dp; sep%fn2(3) = 5.00000000_dp; sep%fn3(3) = 2.99061000_dp
1226 CASE (15)
1227 !Phosphorus
1228 sep%defined = .true.
1229 sep%alp = 2.4553220_dp
1230 sep%beta(0) = -6.3537640_dp
1231 sep%beta(1) = -6.5907090_dp
1232 sep%sto_exponents(0) = 1.9812800_dp
1233 sep%sto_exponents(1) = 1.8751500_dp
1234 sep%sto_exponents(2) = 1.0000000_dp
1235 sep%uss = -42.0298630_dp
1236 sep%upp = -34.0307090_dp
1237 sep%gss = 11.5600050_dp
1238 sep%gsp = 5.2374490_dp
1239 sep%gpp = 7.8775890_dp
1240 sep%gp2 = 7.3076480_dp
1241 sep%hsp = 0.7792380_dp
1242 sep%fn1(1) = -0.03182700_dp; sep%fn2(1) = 6.00000000_dp; sep%fn3(1) = 1.47432300_dp
1243 sep%fn1(2) = 0.01847000_dp; sep%fn2(2) = 7.00000000_dp; sep%fn3(2) = 1.77935400_dp
1244 sep%fn1(3) = 0.03329000_dp; sep%fn2(3) = 9.00000000_dp; sep%fn3(3) = 3.00657600_dp
1245 CASE (16)
1246 !Sulphur
1247 sep%defined = .true.
1248 sep%alp = 2.4616480_dp
1249 sep%beta(0) = -3.9205660_dp
1250 sep%beta(1) = -7.9052780_dp
1251 sep%sto_exponents(0) = 2.3665150_dp
1252 sep%sto_exponents(1) = 1.6672630_dp
1253 sep%sto_exponents(2) = 1.0000000_dp
1254 sep%uss = -56.6940560_dp
1255 sep%upp = -48.7170490_dp
1256 sep%gss = 11.7863290_dp
1257 sep%gsp = 8.6631270_dp
1258 sep%gpp = 10.0393080_dp
1259 sep%gp2 = 7.7816880_dp
1260 sep%hsp = 2.5321370_dp
1261 sep%fn1(1) = -0.50919500_dp; sep%fn2(1) = 4.59369100_dp; sep%fn3(1) = 0.77066500_dp
1262 sep%fn1(2) = -0.01186300_dp; sep%fn2(2) = 5.86573100_dp; sep%fn3(2) = 1.50331300_dp
1263 sep%fn1(3) = 0.01233400_dp; sep%fn2(3) = 13.55733600_dp; sep%fn3(3) = 2.00917300_dp
1264 CASE (17)
1265 !Chlorine
1266 sep%defined = .true.
1267 sep%alp = 2.9193680_dp
1268 sep%beta(0) = -24.5946700_dp
1269 sep%beta(1) = -14.6372160_dp
1270 sep%sto_exponents(0) = 3.6313760_dp
1271 sep%sto_exponents(1) = 2.0767990_dp
1272 sep%sto_exponents(2) = 1.0000000_dp
1273 sep%uss = -111.6139480_dp
1274 sep%upp = -76.6401070_dp
1275 sep%gss = 15.0300000_dp
1276 sep%gsp = 13.1600000_dp
1277 sep%gpp = 11.3000000_dp
1278 sep%gp2 = 9.9700000_dp
1279 sep%hsp = 2.4200000_dp
1280 sep%fn1(1) = 0.0942430_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.3000000_dp
1281 sep%fn1(2) = 0.0271680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.1000000_dp
1282 CASE (18:29)
1283 CASE (30)
1284 !Zinc
1285 sep%defined = .true.
1286 sep%uss = -21.0400080_dp
1287 sep%upp = -17.6555740_dp
1288 sep%beta(0) = -1.9974290_dp
1289 sep%beta(1) = -4.7581190_dp
1290 sep%sto_exponents(0) = 1.9542990_dp
1291 sep%sto_exponents(1) = 1.3723650_dp
1292 sep%sto_exponents(2) = 1.0000000_dp
1293 sep%alp = 1.4845630_dp
1294 sep%gss = 11.8000000_dp
1295 sep%gsp = 11.1820180_dp
1296 sep%gpp = 13.3000000_dp
1297 sep%gp2 = 12.9305200_dp
1298 sep%hsp = 0.4846060_dp
1299 CASE (31)
1300 CASE (32)
1301 !Germanium
1302 sep%defined = .true.
1303 sep%uss = -34.1838890_dp
1304 sep%upp = -28.6408110_dp
1305 sep%beta(0) = -4.3566070_dp
1306 sep%beta(1) = -0.9910910_dp
1307 sep%sto_exponents(0) = 1.2196310_dp
1308 sep%sto_exponents(1) = 1.9827940_dp
1309 sep%sto_exponents(2) = 1.0000000_dp
1310 sep%alp = 2.1364050_dp
1311 sep%gss = 10.1686050_dp
1312 sep%gsp = 8.1444730_dp
1313 sep%gpp = 6.6719020_dp
1314 sep%gp2 = 6.2697060_dp
1315 sep%hsp = 0.9370930_dp
1316 CASE (33:34)
1317 !see calpar.F90 for additional constraint params
1318 ! DATA FOR ELEMENT 33 ARSENIC
1319 ! data ussam1(33)/ - 41.6817510e0_dp/
1320 ! data uppam1(33)/ - 33.4506152e0_dp/
1321 ! data betasa(33)/ - 5.6481504e0_dp/
1322 ! data betapa(33)/ - 4.9979109e0_dp/
1323 ! data zsam1(33)/ 2.2576897e0_dp/
1324 ! data zpam1(33)/ 1.7249710e0_dp/
1325 ! data alpam1(33)/ 2.2405380e0_dp/
1326 ! data gssam1(33)/ 11.0962258e0_dp/
1327 ! data gspam1(33)/ 4.9259328e0_dp/
1328 ! data gppam1(33)/ 7.8781648e0_dp/
1329 ! data gp2am1(33)/ 7.5961088e0_dp/
1330 ! data hspam1(33)/ 0.6246173e0_dp/
1331 ! data guesa1(33,1)/ - 0.0073614e0_dp/
1332 ! data guesa2(33,1)/ 4.9433993e0_dp/
1333 ! data guesa3(33,1)/ 1.4544264e0_dp/
1334 ! data guesa1(33,2)/ 0.0437629e0_dp/
1335 ! data guesa2(33,2)/ 3.1944613e0_dp/
1336 ! data guesa3(33,2)/ 2.0144939e0_dp/
1337 ! DATA FOR ELEMENT 34 SELENIUM
1338 ! data ussam1(34)/ - 41.9984056e0_dp/
1339 ! data uppam1(34)/ - 32.8575485e0_dp/
1340 ! data betasa(34)/ - 3.1470826e0_dp/
1341 ! data betapa(34)/ - 6.1468406e0_dp/
1342 ! data zsam1(34)/ 2.6841570e0_dp/
1343 ! data zpam1(34)/ 2.0506164e0_dp/
1344 ! data alpam1(34)/ 2.6375694e0_dp/
1345 ! data gssam1(34)/ 6.7908891e0_dp/
1346 ! data gspam1(34)/ 6.4812786e0_dp/
1347 ! data gppam1(34)/ 6.4769273e0_dp/
1348 ! data gp2am1(34)/ 5.2796993e0_dp/
1349 ! data hspam1(34)/ 4.4548356e0_dp/
1350 ! data guesa1(34,1)/ 0.1116681e0_dp/
1351 ! data guesa2(34,1)/ 6.5086644e0_dp/
1352 ! data guesa3(34,1)/ 1.4981077e0_dp/
1353 ! data guesa1(34,2)/ 0.0396143e0_dp/
1354 ! data guesa2(34,2)/ 6.5241228e0_dp/
1355 ! data guesa3(34,2)/ 2.0751916e0_dp/
1356 !
1357 CASE (35)
1358 !Bromine
1359 sep%defined = .true.
1360 sep%alp = 2.5765460_dp
1361 sep%beta(0) = -19.3998800_dp
1362 sep%beta(1) = -8.9571950_dp
1363 sep%sto_exponents(0) = 3.0641330_dp
1364 sep%sto_exponents(1) = 2.0383330_dp
1365 sep%sto_exponents(2) = 1.0000000_dp
1366 sep%uss = -104.6560630_dp
1367 sep%upp = -74.9300520_dp
1368 sep%gss = 15.0364395_dp
1369 sep%gsp = 13.0346824_dp
1370 sep%gpp = 11.2763254_dp
1371 sep%gp2 = 9.8544255_dp
1372 sep%hsp = 2.4558683_dp
1373 sep%fn1(1) = 0.0666850_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.5000000_dp
1374 sep%fn1(2) = 0.0255680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.3000000_dp
1375 CASE (36:49)
1376 CASE (50)
1377 !Tin
1378 sep%defined = .true.
1379 sep%alp = 1.8369360_dp
1380 sep%beta(0) = -3.2350000_dp
1381 sep%beta(1) = -2.5778900_dp
1382 sep%sto_exponents(0) = 2.5993760_dp
1383 sep%sto_exponents(1) = 1.6959620_dp
1384 sep%sto_exponents(2) = 1.0000000_dp
1385 sep%uss = -35.4967410_dp
1386 sep%upp = -28.0976360_dp
1387 sep%gss = 9.8000000_dp
1388 sep%gsp = 8.3000000_dp
1389 sep%gpp = 7.3000000_dp
1390 sep%gp2 = 6.5000000_dp
1391 sep%hsp = 1.3000000_dp
1392 CASE (51:52)
1393 ! DATA FOR ELEMENT 51 ANTIMONY
1394 ! data ussam1(51)/ - 44.4381620e0_dp/
1395 ! data uppam1(51)/ - 32.3895140e0_dp/
1396 ! data betasa(51)/ - 7.3823300e0_dp/
1397 ! data betapa(51)/ - 3.6331190e0_dp/
1398 ! data zsam1(51)/ 2.2548230e0_dp/
1399 ! data zpam1(51)/ 2.2185920e0_dp/
1400 ! data alpam1(51)/ 2.2763310e0_dp/
1401 ! data gssam1(51)/ 11.4302510e0_dp/
1402 ! data gspam1(51)/ 5.7879220e0_dp/
1403 ! data gppam1(51)/ 6.4240940e0_dp/
1404 ! data gp2am1(51)/ 6.8491810e0_dp/
1405 ! data hspam1(51)/ 0.5883400e0_dp/
1406 ! data guesa1(51,1)/ - 0.5964470e0_dp/
1407 ! data guesa2(51,1)/ 6.0279500e0_dp/
1408 ! data guesa3(51,1)/ 1.7103670e0_dp/
1409 ! data guesa1(51,2)/ 0.8955130e0_dp/
1410 ! data guesa2(51,2)/ 3.0281090e0_dp/
1411 ! data guesa3(51,2)/ 1.5383180e0_dp/
1412 ! DATA FOR ELEMENT 52 TELLURIUM
1413 ! data ussam1(52)/ - 39.2454230e0_dp/
1414 ! data uppam1(52)/ - 30.8515845e0_dp/
1415 ! data betasa(52)/ - 8.3897294e0_dp/
1416 ! data betapa(52)/ - 5.1065429e0_dp/
1417 ! data zsam1(52)/ 2.1321165e0_dp/
1418 ! data zpam1(52)/ 1.9712680e0_dp/
1419 ! data alpam1(52)/ 6.0171167e0_dp/
1420 ! data gssam1(52)/ 4.9925231e0_dp/
1421 ! data gspam1(52)/ 4.9721484e0_dp/
1422 ! data gppam1(52)/ 7.2097852e0_dp/
1423 ! data gp2am1(52)/ 5.6211521e0_dp/
1424 ! data hspam1(52)/ 4.0071821e0_dp/
1425 ! data guesa1(52,1)/ 0.4873378e0_dp/
1426 ! data guesa2(52,1)/ 6.0519413e0_dp/
1427 ! data guesa3(52,1)/ 1.3079857e0_dp/
1428 ! data guesa1(52,2)/ 0.1520464e0_dp/
1429 ! data guesa2(52,2)/ 3.8304067e0_dp/
1430 ! data guesa3(52,2)/ 2.0899707e0_dp/
1431 CASE (53)
1432 !Iodine
1433 sep%defined = .true.
1434 sep%uss = -103.5896630_dp
1435 sep%upp = -74.4299970_dp
1436 sep%beta(0) = -8.4433270_dp
1437 sep%beta(1) = -6.3234050_dp
1438 sep%sto_exponents(0) = 2.1028580_dp
1439 sep%sto_exponents(1) = 2.1611530_dp
1440 sep%sto_exponents(2) = 1.0000000_dp
1441 sep%alp = 2.2994240_dp
1442 sep%gss = 15.0404486_dp
1443 sep%gsp = 13.0565580_dp
1444 sep%gpp = 11.1477837_dp
1445 sep%gp2 = 9.9140907_dp
1446 sep%hsp = 2.4563820_dp
1447 sep%fn1(1) = 0.0043610_dp; sep%fn2(1) = 2.3000000_dp; sep%fn3(1) = 1.8000000_dp
1448 sep%fn1(2) = 0.0157060_dp; sep%fn2(2) = 3.0000000_dp; sep%fn3(2) = 2.2400000_dp
1449 CASE (80)
1450 !Mercury
1451 sep%defined = .true.
1452 sep%uss = -19.9415780_dp
1453 sep%upp = -11.1108700_dp
1454 sep%beta(0) = -0.9086570_dp
1455 sep%beta(1) = -4.9093840_dp
1456 sep%sto_exponents(0) = 2.0364130_dp
1457 sep%sto_exponents(1) = 1.9557660_dp
1458 sep%sto_exponents(2) = 1.0000000_dp
1459 sep%alp = 1.4847340_dp
1460 sep%gss = 10.8000000_dp
1461 sep%gsp = 9.3000000_dp
1462 sep%gpp = 14.3000000_dp
1463 sep%gp2 = 13.5000000_dp
1464 sep%hsp = 1.3000000_dp
1465 CASE (81)
1466 CASE (82)
1467 !Lead
1468 sep%defined = .true.
1469 sep%uss = -47.3196920_dp
1470 sep%upp = -28.8475600_dp
1471 sep%beta(0) = -8.0423870_dp
1472 sep%beta(1) = -3.0000000_dp
1473 sep%sto_exponents(0) = 2.4982860_dp
1474 sep%sto_exponents(1) = 1.7283330_dp
1475 sep%sto_exponents(2) = 1.0000000_dp
1476 sep%alp = 1.7283330_dp
1477 sep%gss = 9.8000000_dp
1478 sep%gsp = 8.3000000_dp
1479 sep%gpp = 7.3000000_dp
1480 sep%gp2 = 6.5000000_dp
1481 sep%hsp = 1.3000000_dp
1482 CASE (83:nelem)
1483 END SELECT
1484 ! Finalize parameters for the element
1485 CALL valence_electrons(sep, extended_basis_set=.false.)
1486 CALL calpar(z, sep)
1487 CALL convert_param_to_cp2k(sep)
1488
1489 END SUBROUTINE am1_default_parameter
1490
1491! **************************************************************************************************
1492!> \brief Default parameter sets for semi empirical models: RM1
1493!> \param sep ...
1494!> \param z ...
1495! **************************************************************************************************
1496 SUBROUTINE rm1_default_parameter(sep, z)
1497 TYPE(semi_empirical_type), POINTER :: sep
1498 INTEGER :: z
1499
1500 sep%typ = do_method_rm1
1501 sep%name = ptable(z)%name
1502 sep%eheat = ptable(z)%heat_of_formation/kcalmol
1503 sep%z = z
1504
1505 SELECT CASE (z)
1506 CASE DEFAULT
1507 cpabort("invalid atomic number")
1508 CASE (0)
1509 sep%defined = .true.
1510 CASE (1)
1511 !Hydrogen
1512 sep%defined = .true.
1513 sep%alp = 3.06835947_dp
1514 sep%beta(0) = -5.76544469_dp
1515 sep%sto_exponents(0) = 1.08267366_dp
1516 sep%uss = -11.96067697_dp
1517 sep%gss = 13.98321296_dp
1518 sep%fn1(1) = 0.10288875_dp; sep%fn2(1) = 5.90172268_dp; sep%fn3(1) = 1.17501185_dp
1519 sep%fn1(2) = 0.06457449_dp; sep%fn2(2) = 6.41785671_dp; sep%fn3(2) = 1.93844484_dp
1520 sep%fn1(3) = -0.03567387_dp; sep%fn2(3) = 2.80473127_dp; sep%fn3(3) = 1.63655241_dp
1521 CASE (2:5)
1522 CASE (6)
1523 !Carbon
1524 sep%defined = .true.
1525 sep%alp = 2.79282078_dp
1526 sep%beta(0) = -15.45932428_dp
1527 sep%beta(1) = -8.23608638_dp
1528 sep%sto_exponents(0) = 1.85018803_dp
1529 sep%sto_exponents(1) = 1.76830093_dp
1530 sep%uss = -51.72556032_dp
1531 sep%upp = -39.40728943_dp
1532 sep%gss = 13.05312440_dp
1533 sep%gsp = 11.33479389_dp
1534 sep%gpp = 10.95113739_dp
1535 sep%gp2 = 9.72395099_dp
1536 sep%hsp = 1.55215133_dp
1537 sep%fn1(1) = 0.07462271_dp; sep%fn2(1) = 5.73921605_dp; sep%fn3(1) = 1.04396983_dp
1538 sep%fn1(2) = 0.01177053_dp; sep%fn2(2) = 6.92401726_dp; sep%fn3(2) = 1.66159571_dp
1539 sep%fn1(3) = 0.03720662_dp; sep%fn2(3) = 6.26158944_dp; sep%fn3(3) = 1.63158721_dp
1540 sep%fn1(4) = -0.00270657_dp; sep%fn2(4) = 9.00003735_dp; sep%fn3(4) = 2.79557901_dp
1541 CASE (7)
1542 !Nitrogen
1543 sep%defined = .true.
1544 sep%alp = 2.96422542_dp
1545 sep%beta(0) = -20.87124548_dp
1546 sep%beta(1) = -16.67171853_dp
1547 sep%sto_exponents(0) = 2.37447159_dp
1548 sep%sto_exponents(1) = 1.97812569_dp
1549 sep%uss = -70.85123715_dp
1550 sep%upp = -57.97730920_dp
1551 sep%gss = 13.08736234_dp
1552 sep%gsp = 13.21226834_dp
1553 sep%gpp = 13.69924324_dp
1554 sep%gp2 = 11.94103953_dp
1555 sep%hsp = 5.00000846_dp
1556 sep%fn1(1) = 0.06073380_dp; sep%fn2(1) = 4.58892946_dp; sep%fn3(1) = 1.37873881_dp
1557 sep%fn1(2) = 0.02438558_dp; sep%fn2(2) = 4.62730519_dp; sep%fn3(2) = 2.08370698_dp
1558 sep%fn1(3) = -0.02283430_dp; sep%fn2(3) = 2.05274659_dp; sep%fn3(3) = 1.86763816_dp
1559 CASE (8)
1560 !Oxygen
1561 sep%defined = .true.
1562 sep%alp = 4.17196717_dp
1563 sep%beta(0) = -29.85101212_dp
1564 sep%beta(1) = -29.15101314_dp
1565 sep%sto_exponents(0) = 3.17936914_dp
1566 sep%sto_exponents(1) = 2.55361907_dp
1567 sep%uss = -96.94948069_dp
1568 sep%upp = -77.89092978_dp
1569 sep%gss = 14.00242788_dp
1570 sep%gsp = 14.95625043_dp
1571 sep%gpp = 14.14515138_dp
1572 sep%gp2 = 12.70325497_dp
1573 sep%hsp = 3.93217161_dp
1574 sep%fn1(1) = 0.23093552_dp; sep%fn2(1) = 5.21828736_dp; sep%fn3(1) = 0.90363555_dp
1575 sep%fn1(2) = 0.05859873_dp; sep%fn2(2) = 7.42932932_dp; sep%fn3(2) = 1.51754610_dp
1576 CASE (9)
1577 !Fluorine
1578 sep%defined = .true.
1579 sep%alp = 6.00000062_dp
1580 sep%beta(0) = -70.00000512_dp
1581 sep%beta(1) = -32.67982711_dp
1582 sep%sto_exponents(0) = 4.40337913_dp
1583 sep%sto_exponents(1) = 2.64841556_dp
1584 sep%uss = -134.18369591_dp
1585 sep%upp = -107.84660920_dp
1586 sep%gss = 16.72091319_dp
1587 sep%gsp = 16.76142629_dp
1588 sep%gpp = 15.22581028_dp
1589 sep%gp2 = 14.86578679_dp
1590 sep%hsp = 1.99766171_dp
1591 sep%fn1(1) = 0.40302025_dp; sep%fn2(1) = 7.20441959_dp; sep%fn3(1) = 0.81653013_dp
1592 sep%fn1(2) = 0.07085831_dp; sep%fn2(2) = 9.00001562_dp; sep%fn3(2) = 1.43802381_dp
1593 CASE (10:14)
1594 CASE (15)
1595 !Phosphorus
1596 sep%defined = .true.
1597 sep%alp = 1.90993294_dp
1598 sep%beta(0) = -6.13514969_dp
1599 sep%beta(1) = -5.94442127_dp
1600 sep%sto_exponents(0) = 2.12240118_dp
1601 sep%sto_exponents(1) = 1.74327954_dp
1602 sep%sto_exponents(2) = 1.00000000_dp
1603 sep%uss = -41.81533184_dp
1604 sep%upp = -34.38342529_dp
1605 sep%gss = 11.08059265_dp
1606 sep%gsp = 5.68339201_dp
1607 sep%gpp = 7.60417563_dp
1608 sep%gp2 = 7.40265182_dp
1609 sep%hsp = 1.16181792_dp
1610 sep%fn1(1) = -0.41063467_dp; sep%fn2(1) = 6.08752832_dp; sep%fn3(1) = 1.31650261_dp
1611 sep%fn1(2) = -0.16299288_dp; sep%fn2(2) = 7.09472602_dp; sep%fn3(2) = 1.90721319_dp
1612 sep%fn1(3) = -0.04887125_dp; sep%fn2(3) = 8.99979308_dp; sep%fn3(3) = 2.65857780_dp
1613 CASE (16)
1614 !Sulphur
1615 sep%defined = .true.
1616 sep%alp = 2.44015636_dp
1617 sep%beta(0) = -1.95910719_dp
1618 sep%beta(1) = -8.77430652_dp
1619 sep%sto_exponents(0) = 2.13344308_dp
1620 sep%sto_exponents(1) = 1.87460650_dp
1621 sep%sto_exponents(2) = 1.00000000_dp
1622 sep%uss = -55.16775121_dp
1623 sep%upp = -46.52930422_dp
1624 sep%gss = 12.48828408_dp
1625 sep%gsp = 8.56910574_dp
1626 sep%gpp = 8.52301167_dp
1627 sep%gp2 = 7.66863296_dp
1628 sep%hsp = 3.88978932_dp
1629 sep%fn1(1) = -0.74601055_dp; sep%fn2(1) = 4.81038002_dp; sep%fn3(1) = 0.59380129_dp
1630 sep%fn1(2) = -0.06519286_dp; sep%fn2(2) = 7.20760864_dp; sep%fn3(2) = 1.29492008_dp
1631 sep%fn1(3) = -0.00655977_dp; sep%fn2(3) = 9.00000180_dp; sep%fn3(3) = 1.80060151_dp
1632 CASE (17)
1633 !Chlorine
1634 sep%defined = .true.
1635 sep%alp = 3.69358828_dp
1636 sep%beta(0) = -19.92430432_dp
1637 sep%beta(1) = -11.52935197_dp
1638 sep%sto_exponents(0) = 3.86491071_dp
1639 sep%sto_exponents(1) = 1.89593144_dp
1640 sep%sto_exponents(2) = 1.00000000_dp
1641 sep%uss = -118.47306918_dp
1642 sep%upp = -76.35330340_dp
1643 sep%gss = 15.36023105_dp
1644 sep%gsp = 13.30671171_dp
1645 sep%gpp = 12.56502640_dp
1646 sep%gp2 = 9.66397083_dp
1647 sep%hsp = 1.76489897_dp
1648 sep%fn1(1) = 0.12947108_dp; sep%fn2(1) = 2.97724424_dp; sep%fn3(1) = 1.46749784_dp
1649 sep%fn1(2) = 0.00288899_dp; sep%fn2(2) = 7.09827589_dp; sep%fn3(2) = 2.50002723_dp
1650 CASE (18:34)
1651 CASE (35)
1652 !Bromine
1653 sep%defined = .true.
1654 sep%alp = 2.86710532_dp
1655 sep%beta(0) = -1.34139841_dp
1656 sep%beta(1) = -8.20225991_dp
1657 sep%sto_exponents(0) = 5.73157215_dp
1658 sep%sto_exponents(1) = 2.03147582_dp
1659 sep%sto_exponents(2) = 1.00000000_dp
1660 sep%uss = -113.48398183_dp
1661 sep%upp = -76.18720023_dp
1662 sep%gss = 17.11563074_dp
1663 sep%gsp = 15.62419251_dp
1664 sep%gpp = 10.73546293_dp
1665 sep%gp2 = 8.86056199_dp
1666 sep%hsp = 2.23512762_dp
1667 sep%fn1(1) = 0.98689937_dp; sep%fn2(1) = 4.28484191_dp; sep%fn3(1) = 2.00019696_dp
1668 sep%fn1(2) = -0.92731247_dp; sep%fn2(2) = 4.54005910_dp; sep%fn3(2) = 2.01617695_dp
1669 CASE (36:49)
1670 CASE (50)
1671 CASE (51:52)
1672 CASE (53)
1673 !Iodine
1674 sep%defined = .true.
1675 sep%alp = 2.14157092_dp
1676 sep%beta(0) = -4.19316149_dp
1677 sep%beta(1) = -4.40038412_dp
1678 sep%sto_exponents(0) = 2.53003753_dp
1679 sep%sto_exponents(1) = 2.31738678_dp
1680 sep%sto_exponents(2) = 1.0000000_dp
1681 sep%uss = -74.89997837_dp
1682 sep%upp = -51.41023805_dp
1683 sep%gss = 19.99974131_dp
1684 sep%gsp = 7.68957672_dp
1685 sep%gpp = 7.30488343_dp
1686 sep%gp2 = 6.85424614_dp
1687 sep%hsp = 1.41602940_dp
1688 sep%fn1(1) = -0.08147724_dp; sep%fn2(1) = 1.56065072_dp; sep%fn3(1) = 2.00002063_dp
1689 sep%fn1(2) = 0.05914991_dp; sep%fn2(2) = 5.76111270_dp; sep%fn3(2) = 2.20488800_dp
1690 CASE (80:nelem)
1691 END SELECT
1692 ! Finalize parameters for the element
1693 CALL valence_electrons(sep, extended_basis_set=.false.)
1694 CALL calpar(z, sep)
1695 CALL convert_param_to_cp2k(sep)
1696
1697 END SUBROUTINE rm1_default_parameter
1698
1699! **************************************************************************************************
1700!> \brief Default parameter sets for semi empirical models: PM3
1701!> \param sep ...
1702!> \param z ...
1703! **************************************************************************************************
1704 SUBROUTINE pm3_default_parameter(sep, z)
1705 TYPE(semi_empirical_type), POINTER :: sep
1706 INTEGER :: z
1707
1708 sep%typ = do_method_pm3
1709 sep%name = ptable(z)%name
1710 sep%eheat = ptable(z)%heat_of_formation/kcalmol
1711 sep%z = z
1712
1713 SELECT CASE (z)
1714 CASE DEFAULT
1715 cpabort("invalid atomic number")
1716 CASE (0)
1717 sep%defined = .true.
1718 CASE (1)
1719 !Hydrogen
1720 sep%defined = .true.
1721 sep%uss = -13.0733210_dp
1722 sep%beta(0) = -5.6265120_dp
1723 sep%sto_exponents(0) = 0.9678070_dp
1724 sep%alp = 3.3563860_dp
1725 sep%gss = 14.7942080_dp
1726 sep%fn1(1) = 1.1287500_dp; sep%fn2(1) = 5.0962820_dp; sep%fn3(1) = 1.5374650_dp
1727 sep%fn1(2) = -1.0603290_dp; sep%fn2(2) = 6.0037880_dp; sep%fn3(2) = 1.5701890_dp
1728 sep%ass = 1.0e-10_dp
1729 sep%asp = 3.13469_dp
1730 sep%app = 0.604262_dp
1731 CASE (2)
1732 CASE (3)
1733 !Lithium
1734 sep%defined = .true.
1735 sep%uss = -5.3000000_dp
1736 sep%upp = -3.4000000_dp
1737 sep%beta(0) = -0.5500000_dp
1738 sep%beta(1) = -1.5000000_dp
1739 sep%sto_exponents(0) = 0.6500000_dp
1740 sep%sto_exponents(1) = 0.7500000_dp
1741 sep%alp = 1.2550000_dp
1742 sep%gss = 4.5000000_dp
1743 sep%gsp = 3.0000000_dp
1744 sep%gpp = 5.2500000_dp
1745 sep%gp2 = 4.5000000_dp
1746 sep%hsp = 0.1500000_dp
1747 sep%fn1(1) = -0.4500000_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.0000000_dp
1748 sep%fn1(2) = 0.8000000_dp; sep%fn2(2) = 6.5000000_dp; sep%fn3(2) = 1.0000000_dp
1749 CASE (4)
1750 !Beryllium
1751 sep%defined = .true.
1752 sep%uss = -17.2647520_dp
1753 sep%upp = -11.3042430_dp
1754 sep%beta(0) = -3.9620530_dp
1755 sep%beta(1) = -2.7806840_dp
1756 sep%sto_exponents(0) = 0.8774390_dp
1757 sep%sto_exponents(1) = 1.5087550_dp
1758 sep%alp = 1.5935360_dp
1759 sep%gss = 9.0128510_dp
1760 sep%gsp = 6.5761990_dp
1761 sep%gpp = 6.0571820_dp
1762 sep%gp2 = 9.0052190_dp
1763 sep%hsp = 0.5446790_dp
1764 sep%fn1(1) = 1.6315720_dp; sep%fn2(1) = 2.6729620_dp; sep%fn3(1) = 1.7916860_dp
1765 sep%fn1(2) = -2.1109590_dp; sep%fn2(2) = 1.9685940_dp; sep%fn3(2) = 1.7558710_dp
1766 CASE (5)
1767 !Boron
1768 sep%defined = .true.
1769 sep%uss = -28.3539160_dp
1770 sep%upp = -23.9738780_dp
1771 sep%beta(0) = -5.5215820_dp
1772 sep%beta(1) = -5.9611770_dp
1773 sep%sto_exponents(0) = 0.9885410_dp
1774 sep%sto_exponents(1) = 1.9094410_dp
1775 sep%alp = 2.4981070_dp
1776 sep%gss = 8.8104530_dp
1777 sep%gsp = 10.2992280_dp
1778 sep%gpp = 4.9891680_dp
1779 sep%gp2 = 7.2899770_dp
1780 sep%hsp = 0.8370320_dp
1781 sep%fn1(1) = 3.0046640_dp; sep%fn2(1) = 6.0288690_dp; sep%fn3(1) = 0.3472230_dp
1782 sep%fn1(2) = 0.0201950_dp; sep%fn2(2) = 6.0106580_dp; sep%fn3(2) = 1.2140670_dp
1783 CASE (6)
1784 !Carbon
1785 sep%defined = .true.
1786 sep%uss = -47.2703200_dp
1787 sep%upp = -36.2669180_dp
1788 sep%beta(0) = -11.9100150_dp
1789 sep%beta(1) = -9.8027550_dp
1790 sep%sto_exponents(0) = 1.5650850_dp
1791 sep%sto_exponents(1) = 1.8423450_dp
1792 sep%alp = 2.7078070_dp
1793 sep%gss = 11.2007080_dp
1794 sep%gsp = 10.2650270_dp
1795 sep%gpp = 10.7962920_dp
1796 sep%gp2 = 9.0425660_dp
1797 sep%hsp = 2.2909800_dp
1798 sep%fn1(1) = 0.0501070_dp; sep%fn2(1) = 6.0031650_dp; sep%fn3(1) = 1.6422140_dp
1799 sep%fn1(2) = 0.0507330_dp; sep%fn2(2) = 6.0029790_dp; sep%fn3(2) = 0.8924880_dp
1800 CASE (7)
1801 !Nitrogen
1802 sep%defined = .true.
1803 sep%uss = -49.3356720_dp
1804 sep%upp = -47.5097360_dp
1805 sep%beta(0) = -14.0625210_dp
1806 sep%beta(1) = -20.0438480_dp
1807 sep%sto_exponents(0) = 2.0280940_dp
1808 sep%sto_exponents(1) = 2.3137280_dp
1809 sep%alp = 2.8305450_dp
1810 sep%gss = 11.9047870_dp
1811 sep%gsp = 7.3485650_dp
1812 sep%gpp = 11.7546720_dp
1813 sep%gp2 = 10.8072770_dp
1814 sep%hsp = 1.1367130_dp
1815 sep%fn1(1) = 1.5016740_dp; sep%fn2(1) = 5.9011480_dp; sep%fn3(1) = 1.7107400_dp
1816 sep%fn1(2) = -1.5057720_dp; sep%fn2(2) = 6.0046580_dp; sep%fn3(2) = 1.7161490_dp
1817 CASE (8)
1818 !Oxygen
1819 sep%defined = .true.
1820 sep%uss = -86.9930020_dp
1821 sep%upp = -71.8795800_dp
1822 sep%beta(0) = -45.2026510_dp
1823 sep%beta(1) = -24.7525150_dp
1824 sep%sto_exponents(0) = 3.7965440_dp
1825 sep%sto_exponents(1) = 2.3894020_dp
1826 sep%alp = 3.2171020_dp
1827 sep%gss = 15.7557600_dp
1828 sep%gsp = 10.6211600_dp
1829 sep%gpp = 13.6540160_dp
1830 sep%gp2 = 12.4060950_dp
1831 sep%hsp = 0.5938830_dp
1832 sep%fn1(1) = -1.1311280_dp; sep%fn2(1) = 6.0024770_dp; sep%fn3(1) = 1.6073110_dp
1833 sep%fn1(2) = 1.1378910_dp; sep%fn2(2) = 5.9505120_dp; sep%fn3(2) = 1.5983950_dp
1834 sep%ass = 1.0e-10_dp
1835 sep%asp = 6.906169_dp
1836 sep%app = 0.911779_dp
1837 CASE (9)
1838 !Fluorine
1839 sep%defined = .true.
1840 sep%uss = -110.4353030_dp
1841 sep%upp = -105.6850470_dp
1842 sep%beta(0) = -48.4059390_dp
1843 sep%beta(1) = -27.7446600_dp
1844 sep%sto_exponents(0) = 4.7085550_dp
1845 sep%sto_exponents(1) = 2.4911780_dp
1846 sep%alp = 3.3589210_dp
1847 sep%gss = 10.4966670_dp
1848 sep%gsp = 16.0736890_dp
1849 sep%gpp = 14.8172560_dp
1850 sep%gp2 = 14.4183930_dp
1851 sep%hsp = 0.7277630_dp
1852 sep%fn1(1) = -0.0121660_dp; sep%fn2(1) = 6.0235740_dp; sep%fn3(1) = 1.8568590_dp
1853 sep%fn1(2) = -0.0028520_dp; sep%fn2(2) = 6.0037170_dp; sep%fn3(2) = 2.6361580_dp
1854 CASE (10)
1855 CASE (11)
1856 !Sodium
1857 sep%defined = .true.
1858 sep%uss = -4.7683450_dp
1859 sep%upp = -4.7703090_dp
1860 sep%beta(0) = -0.5354170_dp
1861 sep%beta(1) = 0.0548760_dp
1862 sep%sto_exponents(0) = 0.6767940_dp
1863 sep%sto_exponents(1) = 0.9876530_dp
1864 sep%alp = 1.6810000_dp
1865 sep%gss = 5.1531420_dp
1866 sep%gsp = 3.1778570_dp
1867 sep%gpp = 3.7335330_dp
1868 sep%gp2 = 11.5386740_dp
1869 sep%hsp = 0.5455510_dp
1870 sep%fn1(1) = 0.4175960_dp; sep%fn2(1) = 8.5969780_dp; sep%fn3(1) = 1.6731780_dp
1871 sep%fn1(2) = 0.4432600_dp; sep%fn2(2) = 3.3594960_dp; sep%fn3(2) = 2.2315110_dp
1872 CASE (12)
1873 !Magnesium
1874 sep%defined = .true.
1875 sep%uss = -14.6236880_dp
1876 sep%upp = -14.1734600_dp
1877 sep%beta(0) = -2.0716910_dp
1878 sep%beta(1) = -0.5695810_dp
1879 sep%sto_exponents(0) = 0.6985520_dp
1880 sep%sto_exponents(1) = 1.4834530_dp
1881 sep%alp = 1.3291470_dp
1882 sep%gss = 6.6943000_dp
1883 sep%gsp = 6.7939950_dp
1884 sep%gpp = 6.9104460_dp
1885 sep%gp2 = 7.0908230_dp
1886 sep%hsp = 0.5433000_dp
1887 sep%fn1(1) = 2.1170500_dp; sep%fn2(1) = 6.0094770_dp; sep%fn3(1) = 2.0844060_dp
1888 sep%fn1(2) = -2.5477670_dp; sep%fn2(2) = 4.3953700_dp; sep%fn3(2) = 2.0636740_dp
1889 CASE (13)
1890 !Aluminium
1891 sep%defined = .true.
1892 sep%uss = -24.8454040_dp
1893 sep%upp = -22.2641590_dp
1894 sep%beta(0) = -0.5943010_dp
1895 sep%beta(1) = -0.9565500_dp
1896 sep%sto_exponents(0) = 1.7028880_dp
1897 sep%sto_exponents(1) = 1.0736290_dp
1898 sep%sto_exponents(2) = 1.0000000_dp
1899 sep%alp = 1.5217030_dp
1900 sep%gss = 5.7767370_dp
1901 sep%gsp = 11.6598560_dp
1902 sep%gpp = 6.3477900_dp
1903 sep%gp2 = 6.1210770_dp
1904 sep%hsp = 4.0062450_dp
1905 sep%fn1(1) = -0.4730900_dp; sep%fn2(1) = 1.9158250_dp; sep%fn3(1) = 1.4517280_dp
1906 sep%fn1(2) = -0.1540510_dp; sep%fn2(2) = 6.0050860_dp; sep%fn3(2) = 2.5199970_dp
1907 CASE (14)
1908 !Silicon
1909 sep%defined = .true.
1910 sep%uss = -26.7634830_dp
1911 sep%upp = -22.8136350_dp
1912 sep%beta(0) = -2.8621450_dp
1913 sep%beta(1) = -3.9331480_dp
1914 sep%sto_exponents(0) = 1.6350750_dp
1915 sep%sto_exponents(1) = 1.3130880_dp
1916 sep%sto_exponents(2) = 1.0000000_dp
1917 sep%alp = 2.1358090_dp
1918 sep%gss = 5.0471960_dp
1919 sep%gsp = 5.9490570_dp
1920 sep%gpp = 6.7593670_dp
1921 sep%gp2 = 5.1612970_dp
1922 sep%hsp = 0.9198320_dp
1923 sep%fn1(1) = -0.3906000_dp; sep%fn2(1) = 6.0000540_dp; sep%fn3(1) = 0.6322620_dp
1924 sep%fn1(2) = 0.0572590_dp; sep%fn2(2) = 6.0071830_dp; sep%fn3(2) = 2.0199870_dp
1925 CASE (15)
1926 !Phosphorus
1927 sep%defined = .true.
1928 sep%uss = -40.4130960_dp
1929 sep%upp = -29.5930520_dp
1930 sep%beta(0) = -12.6158790_dp
1931 sep%beta(1) = -4.1600400_dp
1932 sep%sto_exponents(0) = 2.0175630_dp
1933 sep%sto_exponents(1) = 1.5047320_dp
1934 sep%sto_exponents(2) = 1.0000000_dp
1935 sep%alp = 1.9405340_dp
1936 sep%gss = 7.8016150_dp
1937 sep%gsp = 5.1869490_dp
1938 sep%gpp = 6.6184780_dp
1939 sep%gp2 = 6.0620020_dp
1940 sep%hsp = 1.5428090_dp
1941 sep%fn1(1) = -0.6114210_dp; sep%fn2(1) = 1.9972720_dp; sep%fn3(1) = 0.7946240_dp
1942 sep%fn1(2) = -0.0939350_dp; sep%fn2(2) = 1.9983600_dp; sep%fn3(2) = 1.9106770_dp
1943 CASE (16)
1944 !Sulphur
1945 sep%defined = .true.
1946 sep%uss = -49.8953710_dp
1947 sep%upp = -44.3925830_dp
1948 sep%beta(0) = -8.8274650_dp
1949 sep%beta(1) = -8.0914150_dp
1950 sep%sto_exponents(0) = 1.8911850_dp
1951 sep%sto_exponents(1) = 1.6589720_dp
1952 sep%sto_exponents(2) = 1.0000000_dp
1953 sep%alp = 2.2697060_dp
1954 sep%gss = 8.9646670_dp
1955 sep%gsp = 6.7859360_dp
1956 sep%gpp = 9.9681640_dp
1957 sep%gp2 = 7.9702470_dp
1958 sep%hsp = 4.0418360_dp
1959 sep%fn1(1) = -0.3991910_dp; sep%fn2(1) = 6.0006690_dp; sep%fn3(1) = 0.9621230_dp
1960 sep%fn1(2) = -0.0548990_dp; sep%fn2(2) = 6.0018450_dp; sep%fn3(2) = 1.5799440_dp
1961 CASE (17)
1962 !Chlorine
1963 sep%defined = .true.
1964 sep%uss = -100.6267470_dp
1965 sep%upp = -53.6143960_dp
1966 sep%beta(0) = -27.5285600_dp
1967 sep%beta(1) = -11.5939220_dp
1968 sep%sto_exponents(0) = 2.2462100_dp
1969 sep%sto_exponents(1) = 2.1510100_dp
1970 sep%sto_exponents(2) = 1.0000000_dp
1971 sep%alp = 2.5172960_dp
1972 sep%gss = 16.0136010_dp
1973 sep%gsp = 8.0481150_dp
1974 sep%gpp = 7.5222150_dp
1975 sep%gp2 = 7.5041540_dp
1976 sep%hsp = 3.4811530_dp
1977 sep%fn1(1) = -0.1715910_dp; sep%fn2(1) = 6.0008020_dp; sep%fn3(1) = 1.0875020_dp
1978 sep%fn1(2) = -0.0134580_dp; sep%fn2(2) = 1.9666180_dp; sep%fn3(2) = 2.2928910_dp
1979 CASE (18)
1980 CASE (19)
1981 !Potassium
1982 sep%defined = .true.
1983 sep%uss = -4.1079950_dp
1984 sep%upp = -1.9126360_dp
1985 sep%beta(0) = -0.7235020_dp
1986 sep%beta(1) = 0.0109380_dp
1987 sep%sto_exponents(0) = 0.9158730_dp
1988 sep%sto_exponents(1) = 1.3430990_dp
1989 sep%alp = 4.4452360_dp
1990 sep%gss = 4.0502660_dp
1991 sep%gsp = 2.9879670_dp
1992 sep%gpp = 2.9983050_dp
1993 sep%gp2 = 4.9936140_dp
1994 sep%hsp = 0.5653070_dp
1995 sep%fn1(1) = 6.0409170_dp; sep%fn2(1) = 10.0465540_dp; sep%fn3(1) = 1.6005120_dp
1996 sep%fn1(2) = 0.7242240_dp; sep%fn2(2) = 3.0082750_dp; sep%fn3(2) = 2.4643520_dp
1997 CASE (20)
1998 !Calcium
1999 sep%defined = .true.
2000 sep%uss = -11.6466770_dp
2001 sep%upp = -11.7003040_dp
2002 sep%beta(0) = -1.3663020_dp
2003 sep%beta(1) = -0.6800840_dp
2004 sep%sto_exponents(0) = 0.8224530_dp
2005 sep%sto_exponents(1) = 1.2791170_dp
2006 sep%alp = 3.2251430_dp
2007 sep%gss = 5.5661490_dp
2008 sep%gsp = 15.8559960_dp
2009 sep%gpp = 6.7057840_dp
2010 sep%gp2 = 4.8642700_dp
2011 sep%hsp = 1.0053200_dp
2012 sep%fn1(1) = 0.7940250_dp; sep%fn2(1) = 3.8548560_dp; sep%fn3(1) = 1.5284410_dp
2013 sep%fn1(2) = 0.3400220_dp; sep%fn2(2) = 5.7455560_dp; sep%fn3(2) = 2.3571110_dp
2014 CASE (21:23)
2015 ! DATA FOR ELEMENT 22 Titanium (Russell-Saunders only)
2016 ! data alppm3(22)/3.0683070e0_dp/
2017 ! data betapp(22)/-0.1000000e0_dp/
2018 ! data betasp(22)/-0.1000000e0_dp/
2019 ! data gp2pm3(22)/3.5000000e0_dp/
2020 ! data gpppm3(22)/5.0000000e0_dp/
2021 ! data gsppm3(22)/4.1500000e0_dp/
2022 ! data gsspm3(22)/6.0000000e0_dp/
2023 ! data hsppm3(22)/1.0000000e0_dp/
2024 ! data uddpm3(22)/-30.0000000e0_dp/
2025 ! data upppm3(22)/10.0000000e0_dp/
2026 ! data usspm3(22)/10.0000000e0_dp/
2027 ! data zdpm3(22)/2.8845490e0_dp/
2028 ! data zppm3(22)/1.5000000e0_dp/
2029 ! data zspm3(22)/1.5000000e0_dp/
2030 CASE (24)
2031 !Chromuim
2032 sep%defined = .true.
2033 sep%uss = -17.5170270_dp
2034 sep%upp = -12.5337290_dp
2035 sep%udd = -44.1249280_dp
2036 sep%beta(0) = -0.1000000_dp
2037 sep%beta(1) = -0.1000000_dp
2038 sep%beta(2) = -8.7766360_dp
2039 sep%sto_exponents(0) = 1.5000000_dp
2040 sep%sto_exponents(1) = 1.5000000_dp
2041 sep%sto_exponents(1) = 2.8845490_dp
2042 sep%alp = 3.0683070_dp
2043 sep%gss = 6.0000000_dp
2044 sep%gsp = 4.1500000_dp
2045 sep%gpp = 5.0000000_dp
2046 sep%gp2 = 3.5000000_dp
2047 sep%hsp = 1.0000000_dp
2048 CASE (25:29)
2049 CASE (30)
2050 !Zinc
2051 sep%defined = .true.
2052 sep%uss = -18.5321980_dp
2053 sep%upp = -11.0474090_dp
2054 sep%beta(0) = -0.7155780_dp
2055 sep%beta(1) = -6.3518640_dp
2056 sep%sto_exponents(0) = 1.8199890_dp
2057 sep%sto_exponents(1) = 1.5069220_dp
2058 sep%sto_exponents(2) = 1.0000000_dp
2059 sep%alp = 1.3501260_dp
2060 sep%gss = 9.6771960_dp
2061 sep%gsp = 7.7362040_dp
2062 sep%gpp = 4.9801740_dp
2063 sep%gp2 = 4.6696560_dp
2064 sep%hsp = 0.6004130_dp
2065 sep%fn1(1) = -0.1112340_dp; sep%fn2(1) = 6.0014780_dp; sep%fn3(1) = 1.5160320_dp
2066 sep%fn1(2) = -0.1323700_dp; sep%fn2(2) = 1.9958390_dp; sep%fn3(2) = 2.5196420_dp
2067 CASE (31)
2068 !Gallium
2069 sep%defined = .true.
2070 sep%uss = -29.8555930_dp
2071 sep%upp = -21.8753710_dp
2072 sep%beta(0) = -4.9456180_dp
2073 sep%beta(1) = -0.4070530_dp
2074 sep%sto_exponents(0) = 1.8470400_dp
2075 sep%sto_exponents(1) = 0.8394110_dp
2076 sep%alp = 1.6051150_dp
2077 sep%gss = 8.4585540_dp
2078 sep%gsp = 8.9256190_dp
2079 sep%gpp = 5.0868550_dp
2080 sep%gp2 = 4.9830450_dp
2081 sep%hsp = 2.0512600_dp
2082 sep%fn1(1) = -0.5601790_dp; sep%fn2(1) = 5.6232730_dp; sep%fn3(1) = 1.5317800_dp
2083 sep%fn1(2) = -0.2727310_dp; sep%fn2(2) = 1.9918430_dp; sep%fn3(2) = 2.1838640_dp
2084 CASE (32)
2085 !Germanium
2086 sep%defined = .true.
2087 sep%uss = -35.4671955_dp
2088 sep%upp = -31.5863583_dp
2089 sep%beta(0) = -5.3250024_dp
2090 sep%beta(1) = -2.2501567_dp
2091 sep%sto_exponents(0) = 2.2373526_dp
2092 sep%sto_exponents(1) = 1.5924319_dp
2093 sep%alp = 1.9723370_dp
2094 sep%gss = 5.3769635_dp
2095 sep%gsp = 10.2095293_dp
2096 sep%gpp = 7.6718647_dp
2097 sep%gp2 = 6.9242663_dp
2098 sep%hsp = 1.3370204_dp
2099 sep%fn1(1) = 0.9631726_dp; sep%fn2(1) = 6.0120134_dp; sep%fn3(1) = 2.1633655_dp
2100 sep%fn1(2) = -0.9593891_dp; sep%fn2(2) = 5.7491802_dp; sep%fn3(2) = 2.1693724_dp
2101 CASE (33)
2102 !Arsenic
2103 sep%defined = .true.
2104 sep%uss = -38.5074240_dp
2105 sep%upp = -35.1524150_dp
2106 sep%beta(0) = -8.2321650_dp
2107 sep%beta(1) = -5.0173860_dp
2108 sep%sto_exponents(0) = 2.6361770_dp
2109 sep%sto_exponents(1) = 1.7038890_dp
2110 sep%alp = 1.7944770_dp
2111 sep%gss = 8.7890010_dp
2112 sep%gsp = 5.3979830_dp
2113 sep%gpp = 8.2872500_dp
2114 sep%gp2 = 8.2103460_dp
2115 sep%hsp = 1.9510340_dp
2116 sep%fn1(1) = -0.4600950_dp; sep%fn2(1) = 1.9831150_dp; sep%fn3(1) = 1.0867930_dp
2117 sep%fn1(2) = -0.0889960_dp; sep%fn2(2) = 1.9929440_dp; sep%fn3(2) = 2.1400580_dp
2118 CASE (34)
2119 !Selenium
2120 sep%defined = .true.
2121 sep%uss = -55.3781350_dp
2122 sep%upp = -49.8230760_dp
2123 sep%beta(0) = -6.1578220_dp
2124 sep%beta(1) = -5.4930390_dp
2125 sep%sto_exponents(0) = 2.8280510_dp
2126 sep%sto_exponents(1) = 1.7325360_dp
2127 sep%alp = 3.0439570_dp
2128 sep%gss = 7.4325910_dp
2129 sep%gsp = 10.0604610_dp
2130 sep%gpp = 9.5683260_dp
2131 sep%gp2 = 7.7242890_dp
2132 sep%hsp = 4.0165580_dp
2133 sep%fn1(1) = 0.0478730_dp; sep%fn2(1) = 6.0074000_dp; sep%fn3(1) = 2.0817170_dp
2134 sep%fn1(2) = 0.1147200_dp; sep%fn2(2) = 6.0086720_dp; sep%fn3(2) = 1.5164230_dp
2135 CASE (35)
2136 !Bromine
2137 sep%defined = .true.
2138 sep%uss = -116.6193110_dp
2139 sep%upp = -74.2271290_dp
2140 sep%beta(0) = -31.1713420_dp
2141 sep%beta(1) = -6.8140130_dp
2142 sep%sto_exponents(0) = 5.3484570_dp
2143 sep%sto_exponents(1) = 2.1275900_dp
2144 sep%sto_exponents(2) = 1.0000000_dp
2145 sep%alp = 2.5118420_dp
2146 sep%gss = 15.9434250_dp
2147 sep%gsp = 16.0616800_dp
2148 sep%gpp = 8.2827630_dp
2149 sep%gp2 = 7.8168490_dp
2150 sep%hsp = 0.5788690_dp
2151 sep%fn1(1) = 0.9604580_dp; sep%fn2(1) = 5.9765080_dp; sep%fn3(1) = 2.3216540_dp
2152 sep%fn1(2) = -0.9549160_dp; sep%fn2(2) = 5.9447030_dp; sep%fn3(2) = 2.3281420_dp
2153 CASE (36)
2154 CASE (37)
2155 ! DATA USSPM3( 37)/ -4.4841970e0_dp/
2156 ! DATA UPPPM3( 37)/ -3.0722520e0_dp/
2157 ! DATA BETASP( 37)/ -0.7442240e0_dp/
2158 ! DATA BETAPP( 37)/ -0.5677060e0_dp/
2159 ! DATA ZSPM3 ( 37)/ 0.6801340e0_dp/
2160 ! DATA ZPPM3 ( 37)/ 0.9658140e0_dp/
2161 ! DATA ALPPM3( 37)/ 5.7668440e0_dp/
2162 ! DATA EISOLP( 37)/ -4.4841970e0_dp/
2163 ! DATA GSSPM3( 37)/ 4.9848710e0_dp/
2164 ! DATA GSPPM3( 37)/ 4.9983590e0_dp/
2165 ! DATA GPPPM3( 37)/ 6.9857170e0_dp/
2166 ! DATA GP2PM3( 37)/ 5.5079160e0_dp/
2167 ! DATA HSPPM3( 37)/ 0.6211430e0_dp/
2168 ! DATA DDPM3 ( 37)/ 3.2610134e0_dp/
2169 ! DATA QQPM3 ( 37)/ 2.6599806e0_dp/
2170 ! DATA AMPM3 ( 37)/ 0.1832000e0_dp/
2171 ! DATA ADPM3 ( 37)/ 0.1544789e0_dp/
2172 ! DATA AQPM3 ( 37)/ 0.3073402e0_dp/
2173 ! DATA GuesP1( 37,1)/ 4.7724480e0_dp/
2174 ! DATA GuesP2( 37,1)/ 5.8039230e0_dp/
2175 ! DATA GuesP3( 37,1)/ 1.4442230e0_dp/
2176 ! DATA GuesP1( 37,2)/ 0.5062010e0_dp/
2177 ! DATA GuesP2( 37,2)/ 2.8303820e0_dp/
2178 ! DATA GuesP3( 37,2)/ 2.6433260e0_dp/
2179 ! Data (GuesP1(37,J),J=3,10)/8*0.0e0_dp/
2180 ! Data (GuesP2(37,J),J=3,10)/8*0.0e0_dp/
2181 ! Data (GuesP3(37,J),J=3,10)/8*0.0e0_dp/
2182 CASE (38)
2183 ! DATA USSPM3( 38)/ -11.4870450e0_dp/
2184 ! DATA UPPPM3( 38)/ -7.7152160e0_dp/
2185 ! DATA BETASP( 38)/ -0.7533420e0_dp/
2186 ! DATA BETAPP( 38)/ -0.5760720e0_dp/
2187 ! DATA ZSPM3 ( 38)/ 1.5592340e0_dp/
2188 ! DATA ZPPM3 ( 38)/ 1.2129820e0_dp/
2189 ! DATA ALPPM3( 38)/ 4.5905860e0_dp/
2190 ! DATA EISOLP( 38)/ -16.9990050e0_dp/
2191 ! DATA GSSPM3( 38)/ 5.9750850e0_dp/
2192 ! DATA GSPPM3( 38)/ 4.8869600e0_dp/
2193 ! DATA GPPPM3( 38)/ 7.3407630e0_dp/
2194 ! DATA GP2PM3( 38)/ 15.8140850e0_dp/
2195 ! DATA HSPPM3( 38)/ 4.0512180e0_dp/
2196 ! DATA DDPM3 ( 38)/ 2.1011077e0_dp/
2197 ! DATA QQPM3 ( 38)/ 2.1179593e0_dp/
2198 ! DATA AMPM3 ( 38)/ 0.2195915e0_dp/
2199 ! DATA ADPM3 ( 38)/ 0.5137005e0_dp/
2200 ! DATA AQPM3 ( 38)/ 0.1752812e0_dp/
2201 ! DATA GuesP1( 38,1)/ 0.4398870e0_dp/
2202 ! DATA GuesP2( 38,1)/ 5.7510950e0_dp/
2203 ! DATA GuesP3( 38,1)/ 1.6731940e0_dp/
2204 ! DATA GuesP1( 38,2)/ 0.3957700e0_dp/
2205 ! DATA GuesP2( 38,2)/ 4.4993190e0_dp/
2206 ! DATA GuesP3( 38,2)/ 2.3281550e0_dp/
2207 ! Data (GuesP1(38,J),J=3,10)/8*0.0e0_dp/
2208 ! Data (GuesP2(38,J),J=3,10)/8*0.0e0_dp/
2209 ! Data (GuesP3(38,J),J=3,10)/8*0.0e0_dp/
2210 CASE (39:47)
2211 CASE (48)
2212 !Cadmium
2213 sep%defined = .true.
2214 sep%uss = -15.8285840_dp
2215 sep%upp = 8.7497950_dp
2216 sep%beta(0) = -8.5819440_dp
2217 sep%beta(1) = -0.6010340_dp
2218 sep%sto_exponents(0) = 1.6793510_dp
2219 sep%sto_exponents(1) = 2.0664120_dp
2220 sep%alp = 1.5253820_dp
2221 sep%gss = 9.2069600_dp
2222 sep%gsp = 8.2315390_dp
2223 sep%gpp = 4.9481040_dp
2224 sep%gp2 = 4.6696560_dp
2225 sep%hsp = 1.6562340_dp
2226 CASE (49)
2227 !Indium
2228 sep%defined = .true.
2229 sep%uss = -26.1762050_dp
2230 sep%upp = -20.0058220_dp
2231 sep%beta(0) = -2.9933190_dp
2232 sep%beta(1) = -1.8289080_dp
2233 sep%sto_exponents(0) = 2.0161160_dp
2234 sep%sto_exponents(1) = 1.4453500_dp
2235 sep%alp = 1.4183850_dp
2236 sep%gss = 6.5549000_dp
2237 sep%gsp = 8.2298730_dp
2238 sep%gpp = 6.2992690_dp
2239 sep%gp2 = 4.9842110_dp
2240 sep%hsp = 2.6314610_dp
2241 sep%fn1(1) = -0.3431380_dp; sep%fn2(1) = 1.9940340_dp; sep%fn3(1) = 1.6255160_dp
2242 sep%fn1(2) = -0.1095320_dp; sep%fn2(2) = 5.6832170_dp; sep%fn3(2) = 2.8670090_dp
2243 CASE (50)
2244 !Tin
2245 sep%defined = .true.
2246 sep%uss = -34.5501920_dp
2247 sep%upp = -25.8944190_dp
2248 sep%beta(0) = -2.7858020_dp
2249 sep%beta(1) = -2.0059990_dp
2250 sep%sto_exponents(0) = 2.3733280_dp
2251 sep%sto_exponents(1) = 1.6382330_dp
2252 sep%alp = 1.6996500_dp
2253 sep%gss = 10.1900330_dp
2254 sep%gsp = 7.2353270_dp
2255 sep%gpp = 5.6738100_dp
2256 sep%gp2 = 5.1822140_dp
2257 sep%hsp = 1.0331570_dp
2258 sep%fn1(1) = -0.1503530_dp; sep%fn2(1) = 6.0056940_dp; sep%fn3(1) = 1.7046420_dp
2259 sep%fn1(2) = -0.0444170_dp; sep%fn2(2) = 2.2573810_dp; sep%fn3(2) = 2.4698690_dp
2260 CASE (51)
2261 !Antimony
2262 sep%defined = .true.
2263 sep%uss = -56.4321960_dp
2264 sep%upp = -29.4349540_dp
2265 sep%beta(0) = -14.7942170_dp
2266 sep%beta(1) = -2.8179480_dp
2267 sep%sto_exponents(0) = 2.3430390_dp
2268 sep%sto_exponents(1) = 1.8999920_dp
2269 sep%alp = 2.0343010_dp
2270 sep%gss = 9.2382770_dp
2271 sep%gsp = 5.2776800_dp
2272 sep%gpp = 6.3500000_dp
2273 sep%gp2 = 6.2500000_dp
2274 sep%hsp = 2.4244640_dp
2275 sep%fn1(1) = 3.0020280_dp; sep%fn2(1) = 6.0053420_dp; sep%fn3(1) = 0.8530600_dp
2276 sep%fn1(2) = -0.0188920_dp; sep%fn2(2) = 6.0114780_dp; sep%fn3(2) = 2.7933110_dp
2277 CASE (52)
2278 !Tellurium
2279 sep%defined = .true.
2280 sep%uss = -44.9380360_dp
2281 sep%upp = -46.3140990_dp
2282 sep%beta(0) = -2.6651460_dp
2283 sep%beta(1) = -3.8954300_dp
2284 sep%sto_exponents(0) = 4.1654920_dp
2285 sep%sto_exponents(1) = 1.6475550_dp
2286 sep%alp = 2.4850190_dp
2287 sep%gss = 10.2550730_dp
2288 sep%gsp = 8.1691450_dp
2289 sep%gpp = 7.7775920_dp
2290 sep%gp2 = 7.7551210_dp
2291 sep%hsp = 3.7724620_dp
2292 sep%fn1(1) = 0.0333910_dp; sep%fn2(1) = 5.9563790_dp; sep%fn3(1) = 2.2775750_dp
2293 sep%fn1(2) = -1.9218670_dp; sep%fn2(2) = 4.9732190_dp; sep%fn3(2) = 0.5242430_dp
2294 CASE (53)
2295 !Iodine
2296 sep%defined = .true.
2297 sep%uss = -96.4540370_dp
2298 sep%upp = -61.0915820_dp
2299 sep%beta(0) = -14.4942340_dp
2300 sep%beta(1) = -5.8947030_dp
2301 sep%sto_exponents(0) = 7.0010130_dp
2302 sep%sto_exponents(1) = 2.4543540_dp
2303 sep%sto_exponents(2) = 1.0000000_dp
2304 sep%alp = 1.9901850_dp
2305 sep%gss = 13.6319430_dp
2306 sep%gsp = 14.9904060_dp
2307 sep%gpp = 7.2883300_dp
2308 sep%gp2 = 5.9664070_dp
2309 sep%hsp = 2.6300350_dp
2310 sep%fn1(1) = -0.1314810_dp; sep%fn2(1) = 5.2064170_dp; sep%fn3(1) = 1.7488240_dp
2311 sep%fn1(2) = -0.0368970_dp; sep%fn2(2) = 6.0101170_dp; sep%fn3(2) = 2.7103730_dp
2312 CASE (54)
2313 CASE (55)
2314 ! DATA USSPM3( 55)/ -4.3207390e0_dp/
2315 ! DATA UPPPM3( 55)/ -3.3475800e0_dp/
2316 ! DATA BETASP( 55)/ -0.9775130e0_dp/
2317 ! DATA BETAPP( 55)/ -0.5484990e0_dp/
2318 ! DATA ZSPM3 ( 55)/ 0.9188020e0_dp/
2319 ! DATA ZPPM3 ( 55)/ 1.5522530e0_dp/
2320 ! DATA ALPPM3( 55)/ 2.5439870e0_dp/
2321 ! DATA EISOLP( 55)/ -4.3207390e0_dp/
2322 ! DATA GSSPM3( 55)/ 4.9615320e0_dp/
2323 ! DATA GSPPM3( 55)/ 4.9943210e0_dp/
2324 ! DATA GPPPM3( 55)/ 5.0115170e0_dp/
2325 ! DATA GP2PM3( 55)/ 16.0009950e0_dp/
2326 ! DATA HSPPM3( 55)/ 0.5830050e0_dp/
2327 ! DATA DDPM3 ( 55)/ 1.9526201e0_dp/
2328 ! DATA QQPM3 ( 55)/ 1.9433821e0_dp/
2329 ! DATA AMPM3 ( 55)/ 0.1823422e0_dp/
2330 ! DATA ADPM3 ( 55)/ 0.2009234e0_dp/
2331 ! DATA AQPM3 ( 55)/ 0.1864057e0_dp/
2332 ! DATA GuesP1( 55,1)/ 3.3960620e0_dp/
2333 ! DATA GuesP2( 55,1)/ 6.0007540e0_dp/
2334 ! DATA GuesP3( 55,1)/ 1.6762910e0_dp/
2335 ! DATA GuesP1( 55,2)/ 0.6677680e0_dp/
2336 ! DATA GuesP2( 55,2)/ 3.0084010e0_dp/
2337 ! DATA GuesP3( 55,2)/ 2.7188720e0_dp/
2338 ! Data (GuesP1(55,J),J=3,10)/8*0.0e0_dp/
2339 ! Data (GuesP2(55,J),J=3,10)/8*0.0e0_dp/
2340 ! Data (GuesP3(55,J),J=3,10)/8*0.0e0_dp/
2341 CASE (56)
2342 ! DATA USSPM3( 56)/ -13.5286010e0_dp/
2343 ! DATA UPPPM3( 56)/ -10.1346170e0_dp/
2344 ! DATA BETASP( 56)/ -3.9502870e0_dp/
2345 ! DATA BETAPP( 56)/ -0.5749730e0_dp/
2346 ! DATA ZSPM3 ( 56)/ 1.7594520e0_dp/
2347 ! DATA ZPPM3 ( 56)/ 1.4916880e0_dp/
2348 ! DATA ALPPM3( 56)/ 1.6584300e0_dp/
2349 ! DATA EISOLP( 56)/ -16.9427990e0_dp/
2350 ! DATA GSSPM3( 56)/ 10.1144030e0_dp/
2351 ! DATA GSPPM3( 56)/ 4.8886780e0_dp/
2352 ! DATA GPPPM3( 56)/ 8.8650930e0_dp/
2353 ! DATA GP2PM3( 56)/ 8.7503680e0_dp/
2354 ! DATA HSPPM3( 56)/ 1.4151370e0_dp/
2355 ! DATA DDPM3 ( 56)/ 2.2086835e0_dp/
2356 ! DATA QQPM3 ( 56)/ 2.0222866e0_dp/
2357 ! DATA AMPM3 ( 56)/ 0.3717164e0_dp/
2358 ! DATA ADPM3 ( 56)/ 0.2800750e0_dp/
2359 ! DATA AQPM3 ( 56)/ 0.1811672e0_dp/
2360 ! DATA GuesP1( 56,1)/ 0.3501710e0_dp/
2361 ! DATA GuesP2( 56,1)/ 5.8729050e0_dp/
2362 ! DATA GuesP3( 56,1)/ 1.9750730e0_dp/
2363 ! DATA GuesP1( 56,2)/ 0.3339000e0_dp/
2364 ! DATA GuesP2( 56,2)/ 4.0328190e0_dp/
2365 ! DATA GuesP3( 56,2)/ 2.6276060e0_dp/
2366 ! Data (GuesP1(56,J),J=3,10)/8*0.0e0_dp/
2367 ! Data (GuesP2(56,J),J=3,10)/8*0.0e0_dp/
2368 ! Data (GuesP3(56,J),J=3,10)/8*0.0e0_dp/
2369 CASE (57:79)
2370 CASE (80)
2371 !Mercury
2372 sep%defined = .true.
2373 sep%uss = -17.7622290_dp
2374 sep%upp = -18.3307510_dp
2375 sep%beta(0) = -3.1013650_dp
2376 sep%beta(1) = -3.4640310_dp
2377 sep%sto_exponents(0) = 1.4768850_dp
2378 sep%sto_exponents(1) = 2.4799510_dp
2379 sep%alp = 1.5293770_dp
2380 sep%gss = 6.6247200_dp
2381 sep%gsp = 10.6392970_dp
2382 sep%gpp = 14.7092830_dp
2383 sep%gp2 = 16.0007400_dp
2384 sep%hsp = 2.0363110_dp
2385 sep%fn1(1) = 1.0827200_dp; sep%fn2(1) = 6.4965980_dp; sep%fn3(1) = 1.1951460_dp
2386 sep%fn1(2) = -0.0965530_dp; sep%fn2(2) = 3.9262810_dp; sep%fn3(2) = 2.6271600_dp
2387 CASE (81)
2388 !Thallium
2389 sep%defined = .true.
2390 sep%uss = -30.0531700_dp
2391 sep%upp = -26.9206370_dp
2392 sep%beta(0) = -1.0844950_dp
2393 sep%beta(1) = -7.9467990_dp
2394 sep%sto_exponents(0) = 6.8679210_dp
2395 sep%sto_exponents(1) = 1.9694450_dp
2396 sep%alp = 1.3409510_dp
2397 sep%gss = 10.4604120_dp
2398 sep%gsp = 11.2238830_dp
2399 sep%gpp = 4.9927850_dp
2400 sep%gp2 = 8.9627270_dp
2401 sep%hsp = 2.5304060_dp
2402 sep%fn1(1) = -1.3613990_dp; sep%fn2(1) = 3.5572260_dp; sep%fn3(1) = 1.0928020_dp
2403 sep%fn1(2) = -0.0454010_dp; sep%fn2(2) = 2.3069950_dp; sep%fn3(2) = 2.9650290_dp
2404 CASE (82)
2405 !Lead
2406 sep%defined = .true.
2407 sep%uss = -30.3227560_dp
2408 sep%upp = -24.4258340_dp
2409 sep%beta(0) = -6.1260240_dp
2410 sep%beta(1) = -1.3954300_dp
2411 sep%sto_exponents(0) = 3.1412890_dp
2412 sep%sto_exponents(1) = 1.8924180_dp
2413 sep%alp = 1.6200450_dp
2414 sep%gss = 7.0119920_dp
2415 sep%gsp = 6.7937820_dp
2416 sep%gpp = 5.1837800_dp
2417 sep%gp2 = 5.0456510_dp
2418 sep%hsp = 1.5663020_dp
2419 sep%fn1(1) = -0.1225760_dp; sep%fn2(1) = 6.0030620_dp; sep%fn3(1) = 1.9015970_dp
2420 sep%fn1(2) = -0.0566480_dp; sep%fn2(2) = 4.7437050_dp; sep%fn3(2) = 2.8618790_dp
2421 CASE (83)
2422 !Bismuth
2423 sep%defined = .true.
2424 sep%uss = -33.4959380_dp
2425 sep%upp = -35.5210260_dp
2426 sep%beta(0) = -5.6072830_dp
2427 sep%beta(1) = -5.8001520_dp
2428 sep%sto_exponents(0) = 4.9164510_dp
2429 sep%sto_exponents(1) = 1.9349350_dp
2430 sep%alp = 1.8574310_dp
2431 sep%gss = 4.9894800_dp
2432 sep%gsp = 6.1033080_dp
2433 sep%gpp = 8.6960070_dp
2434 sep%gp2 = 8.3354470_dp
2435 sep%hsp = 0.5991220_dp
2436 sep%fn1(1) = 2.5816930_dp; sep%fn2(1) = 5.0940220_dp; sep%fn3(1) = 0.4997870_dp
2437 sep%fn1(2) = 0.0603200_dp; sep%fn2(2) = 6.0015380_dp; sep%fn3(2) = 2.4279700_dp
2438 CASE (84:89)
2439 CASE (90)
2440 ! DATA USSPM3( 90)/ -40.5682920e0_dp/
2441 ! DATA UPPPM3( 90)/ -28.0891870e0_dp/
2442 ! DATA BETASP( 90)/ -4.2562180e0_dp/
2443 ! DATA BETAPP( 90)/ -4.2562180e0_dp/
2444 ! DATA ZSPM3 ( 90)/ 1.4353060e0_dp/
2445 ! DATA ZPPM3 ( 90)/ 1.4353060e0_dp/
2446 ! DATA ZDPM3 ( 90)/ 1.0000000e0_dp/
2447 ! DATA ALPPM3( 90)/ 2.1961078e0_dp/
2448 ! DATA EISOLP( 90)/ 0.0000000e0_dp/
2449 ! DATA GSSPM3( 90)/ 9.8200000e0_dp/
2450 ! DATA GSPPM3( 90)/ 8.3600000e0_dp/
2451 ! DATA GPPPM3( 90)/ 7.3100000e0_dp/
2452 ! DATA GP2PM3( 90)/ 6.5400000e0_dp/
2453 ! DATA HSPPM3( 90)/ 1.3200000e0_dp/
2454 ! DATA DDPM3 ( 90)/ 0.2011245e0_dp/
2455 ! DATA QQPM3 ( 90)/ 0.2203208e0_dp/
2456 ! DATA AMPM3 ( 90)/ 0.3608967e0_dp/
2457 ! DATA ADPM3 ( 90)/ 1.1124287e0_dp/
2458 ! DATA AQPM3 ( 90)/ 1.3153602e0_dp/
2459 ! Data (GuesP1(90,J),J=1,10)/10*0.0e0_dp/
2460 ! Data (GuesP2(90,J),J=1,10)/10*0.0e0_dp/
2461 ! Data (GuesP3(90,J),J=1,10)/10*0.0e0_dp/
2462 CASE (91)
2463 ! DATA USSPM3( 91)/ -75.2391520e0_dp/
2464 ! DATA UPPPM3( 91)/ -57.8320130e0_dp/
2465 ! DATA BETASP( 91)/ -11.1422310e0_dp/
2466 ! DATA BETAPP( 91)/ -11.1422310e0_dp/
2467 ! DATA ZSPM3 ( 91)/ 2.6135910e0_dp/
2468 ! DATA ZPPM3 ( 91)/ 2.0343930e0_dp/
2469 ! DATA ZDPM3 ( 91)/ 1.0000000e0_dp/
2470 ! DATA ALPPM3( 91)/ 2.4916445e0_dp/
2471 ! DATA EISOLP( 91)/ 0.0000000e0_dp/
2472 ! DATA HSPPM3( 91)/ 0.0000001e0_dp/
2473 ! DATA DDPM3 ( 91)/ 0.1232470e0_dp/
2474 ! DATA QQPM3 ( 91)/ 0.1554408e0_dp/
2475 ! DATA AMPM3 ( 91)/ 0.0000000e0_dp/
2476 ! DATA ADPM3 ( 91)/ 0.0062312e0_dp/
2477 ! DATA AQPM3 ( 91)/ 1.2399130e0_dp/
2478 ! Data (GuesP1(91,J),J=1,10)/10*0.0e0_dp/
2479 ! Data (GuesP2(91,J),J=1,10)/10*0.0e0_dp/
2480 ! Data (GuesP3(91,J),J=1,10)/10*0.0e0_dp/
2481 CASE (92:nelem)
2482 END SELECT
2483 ! Finalize parameters for the element
2484 CALL valence_electrons(sep, extended_basis_set=.false.)
2485 CALL calpar(z, sep)
2486 CALL convert_param_to_cp2k(sep)
2487
2488 END SUBROUTINE pm3_default_parameter
2489
2490! **************************************************************************************************
2491!> \brief Default parameter sets for semi empirical models: PM6
2492!> \param sep ...
2493!> \param z ...
2494! **************************************************************************************************
2495 SUBROUTINE pm6_default_parameter(sep, z)
2496 TYPE(semi_empirical_type), POINTER :: sep
2497 INTEGER :: z
2498
2499 sep%typ = do_method_pm6
2500 sep%name = ptable(z)%name
2501 sep%eheat = ptable(z)%heat_of_formation/kcalmol
2502 sep%z = z
2503
2504 SELECT CASE (z)
2505 CASE DEFAULT
2506 cpabort("invalid atomic number")
2507 CASE (0)
2508 sep%defined = .true.
2509 CASE (1)
2510 ! Hydrogen
2511 sep%defined = .true.
2512 sep%uss = -11.246958_dp
2513 sep%beta(0) = -8.352984_dp
2514 sep%sto_exponents(0) = 1.268641_dp
2515 sep%gss = 14.448686_dp
2516 sep%a = 0.024184_dp
2517 sep%b = 3.055953_dp
2518 sep%c = 1.786011_dp
2519 CASE (2)
2520 ! Helium
2521 sep%defined = .true.
2522 sep%uss = -31.770969_dp
2523 sep%upp = -5.856352_dp
2524 sep%beta(0) = -58.903774_dp
2525 sep%beta(1) = -37.039974_dp
2526 sep%sto_exponents(0) = 3.313204_dp
2527 sep%sto_exponents(1) = 3.657133_dp
2528 sep%gss = 9.445299_dp
2529 sep%gsp = 11.201419_dp
2530 sep%gpp = 9.214548_dp
2531 sep%gp2 = 13.046115_dp
2532 sep%hsp = 0.299954_dp
2533 CASE (3)
2534 ! Lithium
2535 sep%defined = .true.
2536 sep%uss = -4.709912_dp
2537 sep%upp = -2.722581_dp
2538 sep%beta(0) = -2.283946_dp
2539 sep%beta(1) = -7.535573_dp
2540 sep%sto_exponents(0) = 0.981041_dp
2541 sep%sto_exponents(1) = 2.953445_dp
2542 sep%gss = 11.035907_dp
2543 sep%gsp = 19.998647_dp
2544 sep%gpp = 11.543650_dp
2545 sep%gp2 = 9.059036_dp
2546 sep%hsp = 1.641886_dp
2547 CASE (4)
2548 ! Beryllium
2549 sep%defined = .true.
2550 sep%uss = -16.360315_dp
2551 sep%upp = -16.339216_dp
2552 sep%beta(0) = -3.199549_dp
2553 sep%beta(1) = -4.451920_dp
2554 sep%sto_exponents(0) = 1.212539_dp
2555 sep%sto_exponents(1) = 1.276487_dp
2556 sep%gss = 7.552804_dp
2557 sep%gsp = 10.203146_dp
2558 sep%gpp = 12.862153_dp
2559 sep%gp2 = 13.602858_dp
2560 sep%hsp = 1.501452_dp
2561 sep%a = 0.164180_dp
2562 sep%b = 1.704828_dp
2563 sep%c = 1.785591_dp
2564 CASE (5)
2565 ! Boron
2566 sep%defined = .true.
2567 sep%uss = -25.967679_dp
2568 sep%upp = -19.115864_dp
2569 sep%beta(0) = -4.959706_dp
2570 sep%beta(1) = -4.656753_dp
2571 sep%sto_exponents(0) = 1.634174_dp
2572 sep%sto_exponents(1) = 1.479195_dp
2573 sep%gss = 8.179341_dp
2574 sep%gsp = 7.294021_dp
2575 sep%gpp = 7.829395_dp
2576 sep%gp2 = 6.401072_dp
2577 sep%hsp = 1.252845_dp
2578 CASE (6)
2579 ! Carbon
2580 sep%defined = .true.
2581 sep%uss = -51.089653_dp
2582 sep%upp = -39.937920_dp
2583 sep%beta(0) = -15.385236_dp
2584 sep%beta(1) = -7.471929_dp
2585 sep%sto_exponents(0) = 2.047558_dp
2586 sep%sto_exponents(1) = 1.702841_dp
2587 sep%gss = 13.335519_dp
2588 sep%gsp = 11.528134_dp
2589 sep%gpp = 10.778326_dp
2590 sep%gp2 = 9.486212_dp
2591 sep%hsp = 0.717322_dp
2592 sep%a = 0.046302_dp
2593 sep%b = 2.100206_dp
2594 sep%c = 1.333959_dp
2595 CASE (7)
2596 ! Nitrogen
2597 sep%defined = .true.
2598 sep%uss = -57.784823_dp
2599 sep%upp = -49.893036_dp
2600 sep%beta(0) = -17.979377_dp
2601 sep%beta(1) = -15.055017_dp
2602 sep%sto_exponents(0) = 2.380406_dp
2603 sep%sto_exponents(1) = 1.999246_dp
2604 sep%gss = 12.357026_dp
2605 sep%gsp = 9.636190_dp
2606 sep%gpp = 12.570756_dp
2607 sep%gp2 = 10.576425_dp
2608 sep%hsp = 2.871545_dp
2609 sep%a = -0.001436_dp
2610 sep%b = 0.495196_dp
2611 sep%c = 1.704857_dp
2612 CASE (8)
2613 ! Oxygen
2614 sep%defined = .true.
2615 sep%uss = -91.678761_dp
2616 sep%upp = -70.460949_dp
2617 sep%beta(0) = -65.635137_dp
2618 sep%beta(1) = -21.622604_dp
2619 sep%sto_exponents(0) = 5.421751_dp
2620 sep%sto_exponents(1) = 2.270960_dp
2621 sep%gss = 11.304042_dp
2622 sep%gsp = 15.807424_dp
2623 sep%gpp = 13.618205_dp
2624 sep%gp2 = 10.332765_dp
2625 sep%hsp = 5.010801_dp
2626 sep%a = -0.017771_dp
2627 sep%b = 3.058310_dp
2628 sep%c = 1.896435_dp
2629 CASE (9)
2630 ! Fluorine
2631 sep%defined = .true.
2632 sep%uss = -140.225626_dp
2633 sep%upp = -98.778044_dp
2634 sep%beta(0) = -69.922593_dp
2635 sep%beta(1) = -30.448165_dp
2636 sep%sto_exponents(0) = 6.043849_dp
2637 sep%sto_exponents(1) = 2.906722_dp
2638 sep%gss = 12.446818_dp
2639 sep%gsp = 18.496082_dp
2640 sep%gpp = 8.417366_dp
2641 sep%gp2 = 12.179816_dp
2642 sep%hsp = 2.604382_dp
2643 sep%a = -0.010792_dp
2644 sep%b = 6.004648_dp
2645 sep%c = 1.847724_dp
2646 CASE (10)
2647 ! Neon
2648 sep%defined = .true.
2649 sep%uss = -2.978729_dp
2650 sep%upp = -85.441118_dp
2651 sep%beta(0) = -69.793475_dp
2652 sep%beta(1) = -33.261962_dp
2653 sep%sto_exponents(0) = 6.000148_dp
2654 sep%sto_exponents(1) = 3.834528_dp
2655 sep%gss = 19.999574_dp
2656 sep%gsp = 16.896951_dp
2657 sep%gpp = 8.963560_dp
2658 sep%gp2 = 16.027799_dp
2659 sep%hsp = 1.779280_dp
2660 CASE (11)
2661 ! Sodium
2662 sep%defined = .true.
2663 sep%uss = -4.537153_dp
2664 sep%upp = -2.433015_dp
2665 sep%beta(0) = 0.244853_dp
2666 sep%beta(1) = 0.491998_dp
2667 sep%sto_exponents(0) = 0.686327_dp
2668 sep%sto_exponents(1) = 0.950068_dp
2669 sep%gss = 4.059972_dp
2670 sep%gsp = 7.061183_dp
2671 sep%gpp = 9.283540_dp
2672 sep%gp2 = 17.034978_dp
2673 sep%hsp = 0.640715_dp
2674 sep%a = -1.026036_dp
2675 sep%b = 2.014506_dp
2676 sep%c = 1.271202_dp
2677 CASE (12)
2678 ! Magnesium
2679 sep%defined = .true.
2680 sep%uss = -14.574226_dp
2681 sep%upp = -7.583850_dp
2682 sep%beta(0) = -9.604932_dp
2683 sep%beta(1) = 3.416908_dp
2684 sep%sto_exponents(0) = 1.310830_dp
2685 sep%sto_exponents(1) = 1.388897_dp
2686 sep%gss = 7.115328_dp
2687 sep%gsp = 3.253024_dp
2688 sep%gpp = 4.737311_dp
2689 sep%gp2 = 8.428485_dp
2690 sep%hsp = 0.877379_dp
2691 CASE (13)
2692 ! Aluminium
2693 sep%defined = .true.
2694 sep%uss = -24.546778_dp
2695 sep%upp = -20.104434_dp
2696 sep%udd = 8.004394_dp
2697 sep%beta(0) = -18.375229_dp
2698 sep%beta(1) = -9.382700_dp
2699 sep%beta(2) = -20.840474_dp
2700 sep%sto_exponents(0) = 2.364264_dp
2701 sep%sto_exponents(1) = 1.749102_dp
2702 sep%sto_exponents(2) = 1.269384_dp
2703 sep%zn(0) = 4.742341_dp
2704 sep%zn(1) = 4.669626_dp
2705 sep%zn(2) = 7.131138_dp
2706 sep%gss = 6.652155_dp
2707 sep%gsp = 7.459435_dp
2708 sep%gpp = 7.668857_dp
2709 sep%gp2 = 6.673299_dp
2710 sep%hsp = 0.435060_dp
2711 sep%a = 1.002222_dp
2712 sep%b = 1.517400_dp
2713 sep%c = 0.659101_dp
2714 CASE (14)
2715 ! Silicon
2716 sep%defined = .true.
2717 sep%uss = -27.358058_dp
2718 sep%upp = -20.490578_dp
2719 sep%udd = -22.751900_dp
2720 sep%beta(0) = -8.686909_dp
2721 sep%beta(1) = -1.856482_dp
2722 sep%beta(2) = -6.360627_dp
2723 sep%sto_exponents(0) = 1.752741_dp
2724 sep%sto_exponents(1) = 1.198413_dp
2725 sep%sto_exponents(2) = 2.128593_dp
2726 sep%zn(0) = 8.388111_dp
2727 sep%zn(1) = 1.843048_dp
2728 sep%zn(2) = 0.708600_dp
2729 sep%gss = 5.194805_dp
2730 sep%gsp = 5.090534_dp
2731 sep%gpp = 5.185150_dp
2732 sep%gp2 = 4.769775_dp
2733 sep%hsp = 1.425012_dp
2734 sep%a = 0.208571_dp
2735 sep%b = 6.000483_dp
2736 sep%c = 1.185245_dp
2737 CASE (15)
2738 ! Phosphorus
2739 sep%defined = .true.
2740 sep%uss = -48.729905_dp
2741 sep%upp = -40.354689_dp
2742 sep%udd = -7.349246_dp
2743 sep%beta(0) = -14.583780_dp
2744 sep%beta(1) = -11.744725_dp
2745 sep%beta(2) = -20.099893_dp
2746 sep%sto_exponents(0) = 2.158033_dp
2747 sep%sto_exponents(1) = 1.805343_dp
2748 sep%sto_exponents(2) = 1.230358_dp
2749 sep%zn(0) = 6.042706_dp
2750 sep%zn(1) = 2.376473_dp
2751 sep%zn(2) = 7.147750_dp
2752 sep%gss = 8.758856_dp
2753 sep%gsp = 8.483679_dp
2754 sep%gpp = 8.662754_dp
2755 sep%gp2 = 7.734264_dp
2756 sep%hsp = 0.871681_dp
2757 sep%a = -0.034320_dp
2758 sep%b = 6.001394_dp
2759 sep%c = 2.296737_dp
2760 CASE (16)
2761 ! Sulfur
2762 sep%defined = .true.
2763 sep%uss = -47.530706_dp
2764 sep%upp = -39.191045_dp
2765 sep%udd = -46.306944_dp
2766 sep%beta(0) = -13.827440_dp
2767 sep%beta(1) = -7.664613_dp
2768 sep%beta(2) = -9.986172_dp
2769 sep%sto_exponents(0) = 2.192844_dp
2770 sep%sto_exponents(1) = 1.841078_dp
2771 sep%sto_exponents(2) = 3.109401_dp
2772 sep%zn(0) = 0.479722_dp
2773 sep%zn(1) = 1.015507_dp
2774 sep%zn(2) = 4.317470_dp
2775 sep%gss = 9.170350_dp
2776 sep%gsp = 5.944296_dp
2777 sep%gpp = 8.165473_dp
2778 sep%gp2 = 7.301878_dp
2779 sep%hsp = 5.005404_dp
2780 sep%a = -0.036928_dp
2781 sep%b = 1.795067_dp
2782 sep%c = 2.082618_dp
2783 CASE (17)
2784 ! Chlorine
2785 sep%defined = .true.
2786 sep%uss = -61.389930_dp
2787 sep%upp = -54.482801_dp
2788 sep%udd = -38.258155_dp
2789 sep%beta(0) = -2.367988_dp
2790 sep%beta(1) = -13.802139_dp
2791 sep%beta(2) = -4.037751_dp
2792 sep%sto_exponents(0) = 2.637050_dp
2793 sep%sto_exponents(1) = 2.118146_dp
2794 sep%sto_exponents(2) = 1.324033_dp
2795 sep%zn(0) = 0.956297_dp
2796 sep%zn(1) = 2.464067_dp
2797 sep%zn(2) = 6.410325_dp
2798 sep%gss = 11.142654_dp
2799 sep%gsp = 7.487881_dp
2800 sep%gpp = 9.551886_dp
2801 sep%gp2 = 8.128436_dp
2802 sep%hsp = 5.004267_dp
2803 sep%a = -0.013213_dp
2804 sep%b = 3.687022_dp
2805 sep%c = 2.544635_dp
2806 CASE (18)
2807 ! Argon
2808 sep%defined = .true.
2809 sep%uss = -7.797931_dp
2810 sep%upp = -83.211487_dp
2811 sep%beta(0) = -8.839842_dp
2812 sep%beta(1) = -28.427303_dp
2813 sep%sto_exponents(0) = 6.000272_dp
2814 sep%sto_exponents(1) = 5.949170_dp
2815 sep%gss = 17.858776_dp
2816 sep%gsp = 4.168451_dp
2817 sep%gpp = 11.852500_dp
2818 sep%gp2 = 15.669543_dp
2819 sep%hsp = 4.574549_dp
2820 CASE (19)
2821 ! Potassium
2822 sep%defined = .true.
2823 sep%uss = -3.801108_dp
2824 sep%upp = -3.339656_dp
2825 sep%beta(0) = -8.755195_dp
2826 sep%beta(1) = -1.788061_dp
2827 sep%sto_exponents(0) = 6.000478_dp
2828 sep%sto_exponents(1) = 1.127503_dp
2829 sep%gss = 3.369251_dp
2830 sep%gsp = 6.129351_dp
2831 sep%gpp = 0.999505_dp
2832 sep%gp2 = 18.999148_dp
2833 sep%hsp = 0.300325_dp
2834 sep%a = 0.157519_dp
2835 sep%b = 6.000566_dp
2836 sep%c = 2.047539_dp
2837 CASE (20)
2838 ! Calcium
2839 sep%defined = .true.
2840 sep%uss = -10.770058_dp
2841 sep%upp = -9.754177_dp
2842 sep%beta(0) = -4.343881_dp
2843 sep%beta(1) = -1.296612_dp
2844 sep%sto_exponents(0) = 1.528258_dp
2845 sep%sto_exponents(1) = 2.060094_dp
2846 sep%gss = 5.725773_dp
2847 sep%gsp = 4.781065_dp
2848 sep%gpp = 7.172103_dp
2849 sep%gp2 = 7.431876_dp
2850 sep%hsp = 1.240572_dp
2851 sep%a = -0.025275_dp
2852 sep%b = 0.500017_dp
2853 sep%c = 2.329051_dp
2854 CASE (21)
2855 ! Scandium
2856 sep%defined = .true.
2857 sep%uss = -15.544461_dp
2858 sep%upp = -18.646295_dp
2859 sep%udd = -16.069444_dp
2860 sep%beta(0) = -8.620944_dp
2861 sep%beta(1) = 3.075948_dp
2862 sep%beta(2) = -9.768661_dp
2863 sep%sto_exponents(0) = 1.402469_dp
2864 sep%sto_exponents(1) = 1.345196_dp
2865 sep%sto_exponents(2) = 1.859012_dp
2866 sep%zn(0) = 0.848418_dp
2867 sep%zn(1) = 2.451729_dp
2868 sep%zn(2) = 0.789372_dp
2869 sep%gss = 4.638215_dp
2870 sep%gsp = 5.739164_dp
2871 sep%gpp = 14.604872_dp
2872 sep%gp2 = 12.802595_dp
2873 sep%hsp = 0.193835_dp
2874 sep%rho = 3.173734_dp
2875 sep%f0sd = 4.798313_dp
2876 sep%g2sd = 5.380136_dp
2877 CASE (22)
2878 ! Titanium
2879 sep%defined = .true.
2880 sep%uss = -25.507973_dp
2881 sep%upp = -17.260909_dp
2882 sep%udd = -23.809486_dp
2883 sep%beta(0) = 3.389142_dp
2884 sep%beta(1) = -3.355350_dp
2885 sep%beta(2) = -1.842829_dp
2886 sep%sto_exponents(0) = 5.324777_dp
2887 sep%sto_exponents(1) = 1.164068_dp
2888 sep%sto_exponents(2) = 1.418280_dp
2889 sep%zn(0) = 1.045904_dp
2890 sep%zn(1) = 1.076844_dp
2891 sep%zn(2) = 0.717945_dp
2892 sep%gss = 5.717851_dp
2893 sep%gsp = 5.800015_dp
2894 sep%gpp = 6.414726_dp
2895 sep%gp2 = 5.623133_dp
2896 sep%hsp = 1.403732_dp
2897 sep%f0sd = 6.560562_dp
2898 sep%g2sd = 3.396235_dp
2899 CASE (23)
2900 ! Vanadium
2901 sep%defined = .true.
2902 sep%uss = -32.162276_dp
2903 sep%upp = -21.572501_dp
2904 sep%udd = -34.506245_dp
2905 sep%beta(0) = -1.211330_dp
2906 sep%beta(1) = 0.740746_dp
2907 sep%beta(2) = 3.153669_dp
2908 sep%sto_exponents(0) = 1.974330_dp
2909 sep%sto_exponents(1) = 1.063106_dp
2910 sep%sto_exponents(2) = 1.394806_dp
2911 sep%zn(0) = 1.094426_dp
2912 sep%zn(1) = 0.755378_dp
2913 sep%zn(2) = 1.099367_dp
2914 sep%gss = 5.983116_dp
2915 sep%gsp = 4.736769_dp
2916 sep%gpp = 4.499763_dp
2917 sep%gp2 = 3.944481_dp
2918 sep%hsp = 0.901105_dp
2919 sep%f0sd = 6.810021_dp
2920 sep%g2sd = 1.831407_dp
2921 CASE (24)
2922 ! Chromium
2923 sep%defined = .true.
2924 sep%uss = -34.864339_dp
2925 sep%upp = -26.978615_dp
2926 sep%udd = -54.431036_dp
2927 sep%beta(0) = -5.122615_dp
2928 sep%beta(1) = 3.926711_dp
2929 sep%beta(2) = -4.230550_dp
2930 sep%sto_exponents(0) = 3.283460_dp
2931 sep%sto_exponents(1) = 1.029394_dp
2932 sep%sto_exponents(2) = 1.623119_dp
2933 sep%zn(0) = 1.619853_dp
2934 sep%zn(1) = 0.848266_dp
2935 sep%zn(2) = 1.405015_dp
2936 sep%gss = 8.855572_dp
2937 sep%gsp = 5.588631_dp
2938 sep%gpp = 5.053094_dp
2939 sep%gp2 = 4.429530_dp
2940 sep%hsp = 0.648039_dp
2941 sep%f0sd = 6.150136_dp
2942 sep%g2sd = 2.000300_dp
2943 CASE (25)
2944 ! Manganese
2945 sep%defined = .true.
2946 sep%uss = -51.460000_dp
2947 sep%upp = -37.543990_dp
2948 sep%udd = -47.655370_dp
2949 sep%beta(0) = -4.185290_dp
2950 sep%beta(1) = -3.479630_dp
2951 sep%beta(2) = -13.473190_dp
2952 sep%sto_exponents(0) = 2.131680_dp
2953 sep%sto_exponents(1) = 1.525880_dp
2954 sep%sto_exponents(2) = 2.607800_dp
2955 sep%zn(0) = 1.132450_dp
2956 sep%zn(1) = 1.390740_dp
2957 sep%zn(2) = 0.962550_dp
2958 sep%gss = 6.190990_dp
2959 sep%gsp = 6.757427_dp
2960 sep%gpp = 8.284594_dp
2961 sep%gp2 = 7.262255_dp
2962 sep%hsp = 1.520518_dp
2963 sep%f0sd = 7.690920_dp
2964 sep%g2sd = 1.105330_dp
2965 CASE (26)
2966 ! Iron
2967 sep%defined = .true.
2968 sep%uss = -70.515047_dp
2969 sep%upp = -62.963069_dp
2970 sep%udd = -103.631790_dp
2971 sep%beta(0) = 8.027621_dp
2972 sep%beta(1) = -1.125760_dp
2973 sep%beta(2) = -3.507531_dp
2974 sep%sto_exponents(0) = 1.479150_dp
2975 sep%sto_exponents(1) = 6.002246_dp
2976 sep%sto_exponents(2) = 1.080747_dp
2977 sep%zn(0) = 1.459152_dp
2978 sep%zn(1) = 1.392614_dp
2979 sep%zn(2) = 2.161909_dp
2980 sep%gss = 7.977036_dp
2981 sep%gsp = 7.786867_dp
2982 sep%gpp = 8.295758_dp
2983 sep%gp2 = 7.272041_dp
2984 sep%hsp = 1.880189_dp
2985 sep%rho = 1.272092_dp
2986 sep%f0sd = 9.300165_dp
2987 sep%g2sd = 1.601345_dp
2988 CASE (27)
2989 ! Cobalt
2990 sep%defined = .true.
2991 sep%uss = -21.039413_dp
2992 sep%upp = 10.000000_dp
2993 sep%udd = -28.068971_dp
2994 sep%beta(0) = -8.992062_dp
2995 sep%beta(1) = -0.100000_dp
2996 sep%beta(2) = -2.481509_dp
2997 sep%sto_exponents(0) = 1.166613_dp
2998 sep%sto_exponents(1) = 3.000000_dp
2999 sep%sto_exponents(2) = 1.860218_dp
3000 sep%zn(0) = 0.519518_dp
3001 sep%zn(1) = 1.000000_dp
3002 sep%zn(2) = 0.352115_dp
3003 sep%gss = 2.840152_dp
3004 sep%gsp = 3.425933_dp
3005 sep%gpp = 5.956968_dp
3006 sep%gp2 = 5.221864_dp
3007 sep%hsp = 0.390087_dp
3008 sep%f0sd = 1.446283_dp
3009 sep%g2sd = 1.680225_dp
3010 CASE (28)
3011 ! Nickel
3012 sep%defined = .true.
3013 sep%uss = -47.620247_dp
3014 sep%upp = -32.878408_dp
3015 sep%udd = -93.026395_dp
3016 sep%beta(0) = -9.151521_dp
3017 sep%beta(1) = -8.086696_dp
3018 sep%beta(2) = -8.655910_dp
3019 sep%sto_exponents(0) = 1.591828_dp
3020 sep%sto_exponents(1) = 2.304739_dp
3021 sep%sto_exponents(2) = 2.514761_dp
3022 sep%zn(0) = 0.746470_dp
3023 sep%zn(1) = 0.753327_dp
3024 sep%zn(2) = 1.461345_dp
3025 sep%gss = 4.080876_dp
3026 sep%gsp = 4.099452_dp
3027 sep%gpp = 4.487545_dp
3028 sep%gp2 = 3.933771_dp
3029 sep%hsp = 0.993498_dp
3030 sep%rho = 1.586979_dp
3031 sep%f0sd = 4.651664_dp
3032 sep%g2sd = 1.880502_dp
3033 CASE (29)
3034 ! Copper
3035 sep%defined = .true.
3036 sep%uss = -97.002205_dp
3037 sep%upp = -1.000000_dp
3038 sep%udd = -110.442592_dp
3039 sep%beta(0) = -9.369508_dp
3040 sep%beta(1) = -0.100000_dp
3041 sep%beta(2) = -16.982092_dp
3042 sep%sto_exponents(0) = 1.669096_dp
3043 sep%sto_exponents(1) = 3.000000_dp
3044 sep%sto_exponents(2) = 2.734990_dp
3045 sep%zn(0) = 1.899598_dp
3046 sep%zn(1) = 3.000000_dp
3047 sep%zn(2) = 1.484317_dp
3048 sep%gss = 10.384910_dp
3049 sep%gsp = 12.145361_dp
3050 sep%gpp = 17.870905_dp
3051 sep%gp2 = 15.665592_dp
3052 sep%hsp = 2.037394_dp
3053 sep%f0sd = 9.848807_dp
3054 sep%g2sd = 9.847577_dp
3055 CASE (30)
3056 ! Zinc
3057 sep%defined = .true.
3058 sep%uss = -18.040862_dp
3059 sep%upp = -7.834895_dp
3060 sep%beta(0) = -13.276583_dp
3061 sep%beta(1) = 1.479642_dp
3062 sep%sto_exponents(0) = 1.512875_dp
3063 sep%sto_exponents(1) = 1.789482_dp
3064 sep%gss = 8.707424_dp
3065 sep%gsp = 3.436116_dp
3066 sep%gpp = 20.000041_dp
3067 sep%gp2 = 6.782785_dp
3068 sep%hsp = 0.662036_dp
3069 CASE (31)
3070 ! Gallium
3071 sep%defined = .true.
3072 sep%uss = -30.600226_dp
3073 sep%upp = -21.032425_dp
3074 sep%beta(0) = -10.808320_dp
3075 sep%beta(1) = -4.185500_dp
3076 sep%sto_exponents(0) = 2.339067_dp
3077 sep%sto_exponents(1) = 1.729592_dp
3078 sep%gss = 10.354885_dp
3079 sep%gsp = 7.993674_dp
3080 sep%gpp = 6.090184_dp
3081 sep%gp2 = 6.299226_dp
3082 sep%hsp = 1.295974_dp
3083 CASE (32)
3084 ! Germanium
3085 sep%defined = .true.
3086 sep%uss = -32.747338_dp
3087 sep%upp = -24.709016_dp
3088 sep%beta(0) = -14.854297_dp
3089 sep%beta(1) = -2.591260_dp
3090 sep%sto_exponents(0) = 2.546073_dp
3091 sep%sto_exponents(1) = 1.709130_dp
3092 sep%gss = 7.518301_dp
3093 sep%gsp = 6.594443_dp
3094 sep%gpp = 6.066801_dp
3095 sep%gp2 = 5.305947_dp
3096 sep%hsp = 0.290742_dp
3097 CASE (33)
3098 ! Arsenic
3099 sep%defined = .true.
3100 sep%uss = -37.956965_dp
3101 sep%upp = -38.453701_dp
3102 sep%udd = -30.282658_dp
3103 sep%beta(0) = -11.963725_dp
3104 sep%beta(1) = -7.340073_dp
3105 sep%beta(2) = 3.753005_dp
3106 sep%sto_exponents(0) = 2.926171_dp
3107 sep%sto_exponents(1) = 1.765191_dp
3108 sep%sto_exponents(2) = 1.392142_dp
3109 sep%zn(0) = 2.006543_dp
3110 sep%zn(1) = 3.316832_dp
3111 sep%zn(2) = 4.653440_dp
3112 sep%gss = 6.665030_dp
3113 sep%gsp = 6.213867_dp
3114 sep%gpp = 9.310836_dp
3115 sep%gp2 = 8.712542_dp
3116 sep%hsp = 0.280662_dp
3117 CASE (34)
3118 ! Selenium
3119 sep%defined = .true.
3120 sep%uss = -32.671088_dp
3121 sep%upp = -32.522220_dp
3122 sep%beta(0) = 2.636001_dp
3123 sep%beta(1) = -9.557700_dp
3124 sep%sto_exponents(0) = 2.512366_dp
3125 sep%sto_exponents(1) = 2.007576_dp
3126 sep%gss = 5.522356_dp
3127 sep%gsp = 2.907562_dp
3128 sep%gpp = 8.042391_dp
3129 sep%gp2 = 6.735106_dp
3130 sep%hsp = 3.095789_dp
3131 CASE (35)
3132 ! Bromine
3133 sep%defined = .true.
3134 sep%uss = -45.834364_dp
3135 sep%upp = -50.293675_dp
3136 sep%udd = 7.086738_dp
3137 sep%beta(0) = -32.131665_dp
3138 sep%beta(1) = -9.514484_dp
3139 sep%beta(2) = -9.839124_dp
3140 sep%sto_exponents(0) = 4.670684_dp
3141 sep%sto_exponents(1) = 2.035626_dp
3142 sep%sto_exponents(2) = 1.521031_dp
3143 sep%zn(0) = 3.094777_dp
3144 sep%zn(1) = 3.065764_dp
3145 sep%zn(2) = 2.820003_dp
3146 sep%gss = 7.616791_dp
3147 sep%gsp = 5.010425_dp
3148 sep%gpp = 9.649216_dp
3149 sep%gp2 = 8.343792_dp
3150 sep%hsp = 4.996553_dp
3151 sep%a = -0.004996_dp
3152 sep%b = 6.001292_dp
3153 sep%c = 2.895153_dp
3154 CASE (36)
3155 ! Krypton
3156 sep%defined = .true.
3157 sep%uss = 8.535384_dp
3158 sep%upp = -80.484321_dp
3159 sep%beta(0) = -2.727088_dp
3160 sep%beta(1) = -16.142951_dp
3161 sep%sto_exponents(0) = 1.312248_dp
3162 sep%sto_exponents(1) = 4.491371_dp
3163 sep%gss = 19.999857_dp
3164 sep%gsp = 1.175304_dp
3165 sep%gpp = 9.174784_dp
3166 sep%gp2 = 14.926948_dp
3167 sep%hsp = 0.299867_dp
3168 CASE (37)
3169 ! Rubidium
3170 sep%defined = .true.
3171 sep%uss = -3.636505_dp
3172 sep%upp = -2.500671_dp
3173 sep%beta(0) = 9.998744_dp
3174 sep%beta(1) = 1.343004_dp
3175 sep%sto_exponents(0) = 5.510145_dp
3176 sep%sto_exponents(1) = 1.335170_dp
3177 sep%gss = 6.680824_dp
3178 sep%gsp = 20.001098_dp
3179 sep%gpp = 5.068874_dp
3180 sep%gp2 = 2.747860_dp
3181 sep%hsp = 3.602834_dp
3182 CASE (38)
3183 ! Strontium
3184 sep%defined = .true.
3185 sep%uss = -10.427671_dp
3186 sep%upp = -9.943751_dp
3187 sep%beta(0) = -6.253108_dp
3188 sep%beta(1) = -9.844498_dp
3189 sep%sto_exponents(0) = 2.197303_dp
3190 sep%sto_exponents(1) = 1.730137_dp
3191 sep%gss = 4.603664_dp
3192 sep%gsp = 5.716069_dp
3193 sep%gpp = 7.334620_dp
3194 sep%gp2 = 7.443088_dp
3195 sep%hsp = 0.831527_dp
3196 sep%a = -0.012948_dp
3197 sep%b = 6.000126_dp
3198 sep%c = 3.011964_dp
3199 CASE (39)
3200 ! Yttrium
3201 sep%defined = .true.
3202 sep%uss = -14.247809_dp
3203 sep%upp = -14.817140_dp
3204 sep%udd = -16.394302_dp
3205 sep%beta(0) = 0.343336_dp
3206 sep%beta(1) = -3.180807_dp
3207 sep%beta(2) = -4.508957_dp
3208 sep%sto_exponents(0) = 0.593368_dp
3209 sep%sto_exponents(1) = 1.490422_dp
3210 sep%sto_exponents(2) = 1.650893_dp
3211 sep%zn(0) = 0.902611_dp
3212 sep%zn(1) = 1.484400_dp
3213 sep%zn(2) = 1.384238_dp
3214 sep%gss = 4.046733_dp
3215 sep%gsp = 4.726277_dp
3216 sep%gpp = 7.278752_dp
3217 sep%gp2 = 6.343281_dp
3218 sep%hsp = 0.679228_dp
3219 sep%rho = 2.773703_dp
3220 sep%f0sd = 4.972716_dp
3221 sep%g2sd = 5.016364_dp
3222 CASE (40)
3223 ! Zirconium
3224 sep%defined = .true.
3225 sep%uss = -20.008884_dp
3226 sep%upp = -14.559692_dp
3227 sep%udd = -21.302657_dp
3228 sep%beta(0) = 9.551952_dp
3229 sep%beta(1) = -4.551915_dp
3230 sep%beta(2) = -3.213274_dp
3231 sep%sto_exponents(0) = 1.692590_dp
3232 sep%sto_exponents(1) = 1.694916_dp
3233 sep%sto_exponents(2) = 1.567392_dp
3234 sep%zn(0) = 1.189109_dp
3235 sep%zn(1) = 0.809092_dp
3236 sep%zn(2) = 1.190249_dp
3237 sep%gss = 5.331208_dp
3238 sep%gsp = 4.150579_dp
3239 sep%gpp = 3.967381_dp
3240 sep%gp2 = 3.457490_dp
3241 sep%hsp = 0.743676_dp
3242 sep%f0sd = 5.010704_dp
3243 sep%g2sd = 2.943652_dp
3244 CASE (41)
3245 ! Niobium
3246 sep%defined = .true.
3247 sep%uss = -31.269298_dp
3248 sep%upp = -20.151277_dp
3249 sep%udd = -35.893116_dp
3250 sep%beta(0) = -12.045244_dp
3251 sep%beta(1) = 1.465762_dp
3252 sep%beta(2) = -5.920160_dp
3253 sep%sto_exponents(0) = 2.355562_dp
3254 sep%sto_exponents(1) = 1.386907_dp
3255 sep%sto_exponents(2) = 1.977324_dp
3256 sep%zn(0) = 1.490754_dp
3257 sep%zn(1) = 0.892760_dp
3258 sep%zn(2) = 1.443837_dp
3259 sep%gss = 6.683592_dp
3260 sep%gsp = 4.685339_dp
3261 sep%gpp = 4.377647_dp
3262 sep%gp2 = 3.815028_dp
3263 sep%hsp = 0.650679_dp
3264 sep%f0sd = 6.550674_dp
3265 sep%g2sd = 1.065577_dp
3266 CASE (42)
3267 ! Molybdenum
3268 sep%defined = .true.
3269 sep%uss = -53.467728_dp
3270 sep%upp = -35.291951_dp
3271 sep%udd = -55.836977_dp
3272 sep%beta(0) = -0.189344_dp
3273 sep%beta(1) = 7.017762_dp
3274 sep%beta(2) = -10.941126_dp
3275 sep%sto_exponents(0) = 1.060429_dp
3276 sep%sto_exponents(1) = 1.350412_dp
3277 sep%sto_exponents(2) = 1.827152_dp
3278 sep%zn(0) = 1.912995_dp
3279 sep%zn(1) = 1.355055_dp
3280 sep%zn(2) = 1.876231_dp
3281 sep%gss = 8.576652_dp
3282 sep%gsp = 6.888293_dp
3283 sep%gpp = 6.644509_dp
3284 sep%gp2 = 5.790552_dp
3285 sep%hsp = 1.317368_dp
3286 sep%f0sd = 10.000608_dp
3287 sep%g2sd = 1.216752_dp
3288 CASE (43)
3289 ! Technetium
3290 sep%defined = .true.
3291 sep%uss = -41.850292_dp
3292 sep%upp = -34.910293_dp
3293 sep%udd = -45.530412_dp
3294 sep%beta(0) = -2.791024_dp
3295 sep%beta(1) = -8.086697_dp
3296 sep%beta(2) = -5.724335_dp
3297 sep%sto_exponents(0) = 1.956245_dp
3298 sep%sto_exponents(1) = 6.006299_dp
3299 sep%sto_exponents(2) = 1.767360_dp
3300 sep%zn(0) = 1.411033_dp
3301 sep%zn(1) = 1.141313_dp
3302 sep%zn(2) = 1.159312_dp
3303 sep%gss = 6.326174_dp
3304 sep%gsp = 5.587138_dp
3305 sep%gpp = 5.596426_dp
3306 sep%gp2 = 4.877169_dp
3307 sep%hsp = 1.258989_dp
3308 sep%f0sd = 5.434886_dp
3309 sep%g2sd = 1.106875_dp
3310 CASE (44)
3311 ! Ruthenium
3312 sep%defined = .true.
3313 sep%uss = -44.901521_dp
3314 sep%upp = -41.424409_dp
3315 sep%udd = -37.934514_dp
3316 sep%beta(0) = -12.859508_dp
3317 sep%beta(1) = -8.475518_dp
3318 sep%beta(2) = -3.830797_dp
3319 sep%sto_exponents(0) = 1.459195_dp
3320 sep%sto_exponents(1) = 5.537201_dp
3321 sep%sto_exponents(2) = 2.093164_dp
3322 sep%zn(0) = 0.984449_dp
3323 sep%zn(1) = 4.586613_dp
3324 sep%zn(2) = 0.765332_dp
3325 sep%gss = 4.413643_dp
3326 sep%gsp = 5.356996_dp
3327 sep%gpp = 22.490448_dp
3328 sep%gp2 = 19.599957_dp
3329 sep%hsp = 0.008058_dp
3330 sep%f0sd = 5.917404_dp
3331 sep%g2sd = 5.859738_dp
3332 CASE (45)
3333 ! Rhodium
3334 sep%defined = .true.
3335 sep%uss = -20.513756_dp
3336 sep%upp = -40.045431_dp
3337 sep%udd = -35.818492_dp
3338 sep%beta(0) = -8.222141_dp
3339 sep%beta(1) = -15.556691_dp
3340 sep%beta(2) = -13.396182_dp
3341 sep%sto_exponents(0) = 1.324919_dp
3342 sep%sto_exponents(1) = 4.306111_dp
3343 sep%sto_exponents(2) = 2.901406_dp
3344 sep%zn(0) = 0.809923_dp
3345 sep%zn(1) = 6.898259_dp
3346 sep%zn(2) = 0.643134_dp
3347 sep%gss = 3.631179_dp
3348 sep%gsp = 4.407820_dp
3349 sep%gpp = 33.825599_dp
3350 sep%gp2 = 29.478305_dp
3351 sep%hsp = 0.000092_dp
3352 sep%f0sd = 1.775497_dp
3353 sep%g2sd = 1.851571_dp
3354 CASE (46)
3355 ! Palladium
3356 sep%defined = .true.
3357 sep%uss = -76.140196_dp
3358 sep%upp = -21.073362_dp
3359 sep%udd = -85.325301_dp
3360 sep%beta(0) = -8.038245_dp
3361 sep%beta(1) = 0.740037_dp
3362 sep%beta(2) = -2.394498_dp
3363 sep%sto_exponents(0) = 1.658503_dp
3364 sep%sto_exponents(1) = 1.156718_dp
3365 sep%sto_exponents(2) = 2.219861_dp
3366 sep%zn(0) = 1.794085_dp
3367 sep%zn(1) = 6.158778_dp
3368 sep%zn(2) = 1.630913_dp
3369 sep%gss = 8.043535_dp
3370 sep%gsp = 9.755042_dp
3371 sep%gpp = 30.199556_dp
3372 sep%gp2 = 26.318284_dp
3373 sep%hsp = 0.086121_dp
3374 sep%f0sd = 8.004447_dp
3375 sep%g2sd = 2.613148_dp
3376 CASE (47)
3377 ! Silver
3378 sep%defined = .true.
3379 sep%uss = -25.484137_dp
3380 sep%upp = -36.116023_dp
3381 sep%udd = -35.668272_dp
3382 sep%beta(0) = -6.129623_dp
3383 sep%beta(1) = 1.004115_dp
3384 sep%beta(2) = -69.238347_dp
3385 sep%sto_exponents(0) = 1.994004_dp
3386 sep%sto_exponents(1) = 0.681817_dp
3387 sep%sto_exponents(2) = 6.007328_dp
3388 sep%zn(0) = 0.695514_dp
3389 sep%zn(1) = 4.729949_dp
3390 sep%zn(2) = 0.506522_dp
3391 sep%gss = 3.118242_dp
3392 sep%gsp = 3.785152_dp
3393 sep%gpp = 23.193295_dp
3394 sep%gp2 = 20.212474_dp
3395 sep%hsp = 0.000432_dp
3396 sep%f0sd = 1.938327_dp
3397 sep%g2sd = 1.071901_dp
3398 CASE (48)
3399 ! Cadmium
3400 sep%defined = .true.
3401 sep%uss = -14.645792_dp
3402 sep%upp = -9.318664_dp
3403 sep%beta(0) = -11.613183_dp
3404 sep%beta(1) = 1.663168_dp
3405 sep%sto_exponents(0) = 1.384108_dp
3406 sep%sto_exponents(1) = 1.957413_dp
3407 sep%gss = 6.677284_dp
3408 sep%gsp = 5.953373_dp
3409 sep%gpp = 18.729843_dp
3410 sep%gp2 = 9.917452_dp
3411 sep%hsp = 0.825192_dp
3412 CASE (49)
3413 ! Indium
3414 sep%defined = .true.
3415 sep%uss = -28.339246_dp
3416 sep%upp = -23.373875_dp
3417 sep%beta(0) = -1.982376_dp
3418 sep%beta(1) = -3.330294_dp
3419 sep%sto_exponents(0) = 2.023087_dp
3420 sep%sto_exponents(1) = 2.106618_dp
3421 sep%gss = 9.906091_dp
3422 sep%gsp = 10.520060_dp
3423 sep%gpp = 4.826006_dp
3424 sep%gp2 = 7.906563_dp
3425 sep%hsp = 3.500299_dp
3426 CASE (50)
3427 ! Tin
3428 sep%defined = .true.
3429 sep%uss = -29.888217_dp
3430 sep%upp = -22.156954_dp
3431 sep%beta(0) = -8.621087_dp
3432 sep%beta(1) = -4.989752_dp
3433 sep%sto_exponents(0) = 2.383941_dp
3434 sep%sto_exponents(1) = 2.057908_dp
3435 sep%gss = 8.269655_dp
3436 sep%gsp = 5.013349_dp
3437 sep%gpp = 6.584874_dp
3438 sep%gp2 = 5.855159_dp
3439 sep%hsp = 0.531212_dp
3440 sep%a = -1.004587_dp
3441 sep%b = 4.706252_dp
3442 sep%c = 1.180218_dp
3443 CASE (51)
3444 ! Antimony
3445 sep%defined = .true.
3446 sep%uss = -41.688879_dp
3447 sep%upp = -39.541180_dp
3448 sep%udd = -6.581663_dp
3449 sep%beta(0) = -7.472322_dp
3450 sep%beta(1) = -5.940750_dp
3451 sep%beta(2) = -3.979108_dp
3452 sep%sto_exponents(0) = 2.391178_dp
3453 sep%sto_exponents(1) = 1.773006_dp
3454 sep%sto_exponents(2) = 2.465590_dp
3455 sep%zn(0) = 5.993591_dp
3456 sep%zn(1) = 6.145086_dp
3457 sep%zn(2) = 5.704031_dp
3458 sep%gss = 10.588832_dp
3459 sep%gsp = 7.310023_dp
3460 sep%gpp = 9.281609_dp
3461 sep%gp2 = 8.954081_dp
3462 sep%hsp = 0.779112_dp
3463 CASE (52)
3464 ! Tellurium
3465 sep%defined = .true.
3466 sep%uss = -114.733316_dp
3467 sep%upp = -50.096389_dp
3468 sep%beta(0) = -70.001062_dp
3469 sep%beta(1) = -6.151642_dp
3470 sep%sto_exponents(0) = 2.769862_dp
3471 sep%sto_exponents(1) = 1.731319_dp
3472 sep%gss = 7.030626_dp
3473 sep%gsp = 12.601389_dp
3474 sep%gpp = 7.883479_dp
3475 sep%gp2 = 6.973163_dp
3476 sep%hsp = 5.000826_dp
3477 CASE (53)
3478 ! Iodine
3479 sep%defined = .true.
3480 sep%uss = -59.973232_dp
3481 sep%upp = -56.459835_dp
3482 sep%udd = -28.822603_dp
3483 sep%beta(0) = -30.522481_dp
3484 sep%beta(1) = -5.942120_dp
3485 sep%beta(2) = -7.676107_dp
3486 sep%sto_exponents(0) = 4.498653_dp
3487 sep%sto_exponents(1) = 1.917072_dp
3488 sep%sto_exponents(2) = 1.875175_dp
3489 sep%zn(0) = 9.135244_dp
3490 sep%zn(1) = 6.888191_dp
3491 sep%zn(2) = 3.791523_dp
3492 sep%gss = 7.234759_dp
3493 sep%gsp = 9.154406_dp
3494 sep%gpp = 9.877466_dp
3495 sep%gp2 = 8.035916_dp
3496 sep%hsp = 5.004215_dp
3497 sep%a = -0.035519_dp
3498 sep%b = 1.744389_dp
3499 sep%c = 1.223844_dp
3500 CASE (54)
3501 ! Xenon
3502 sep%defined = .true.
3503 sep%uss = -18.270227_dp
3504 sep%upp = -167.163063_dp
3505 sep%beta(0) = -3.980622_dp
3506 sep%beta(1) = -38.822792_dp
3507 sep%sto_exponents(0) = 2.759787_dp
3508 sep%sto_exponents(1) = 1.977446_dp
3509 sep%gss = 20.000252_dp
3510 sep%gsp = 4.175902_dp
3511 sep%gpp = 2.305787_dp
3512 sep%gp2 = 4.063220_dp
3513 sep%hsp = 4.418843_dp
3514 CASE (55)
3515 ! Cesium
3516 sep%defined = .true.
3517 sep%uss = -3.748609_dp
3518 sep%upp = -2.348109_dp
3519 sep%beta(0) = 2.287838_dp
3520 sep%beta(1) = -5.908071_dp
3521 sep%sto_exponents(0) = 5.956008_dp
3522 sep%sto_exponents(1) = 1.619485_dp
3523 sep%gss = 6.464751_dp
3524 sep%gsp = 4.004501_dp
3525 sep%gpp = 13.775390_dp
3526 sep%gp2 = 12.912537_dp
3527 sep%hsp = 1.026928_dp
3528 CASE (56)
3529 ! Barium
3530 sep%defined = .true.
3531 sep%uss = -9.306985_dp
3532 sep%upp = -8.826713_dp
3533 sep%beta(0) = 10.003125_dp
3534 sep%beta(1) = -6.335160_dp
3535 sep%sto_exponents(0) = 1.395379_dp
3536 sep%sto_exponents(1) = 1.430139_dp
3537 sep%gss = 3.600823_dp
3538 sep%gsp = 4.740579_dp
3539 sep%gpp = 3.345166_dp
3540 sep%gp2 = 3.142783_dp
3541 sep%hsp = 0.929429_dp
3542 CASE (57)
3543 ! Lanthanum
3544 sep%defined = .true.
3545 sep%uss = -19.641953_dp
3546 sep%upp = -22.059431_dp
3547 sep%udd = -22.638986_dp
3548 sep%beta(0) = 0.796727_dp
3549 sep%beta(1) = -10.856056_dp
3550 sep%beta(2) = -0.484922_dp
3551 sep%sto_exponents(0) = 2.673780_dp
3552 sep%sto_exponents(1) = 1.248192_dp
3553 sep%sto_exponents(2) = 1.688562_dp
3554 sep%zn(0) = 1.617784_dp
3555 sep%zn(1) = 4.331620_dp
3556 sep%zn(2) = 2.285738_dp
3557 sep%gss = 6.154440_dp
3558 sep%gsp = 7.322704_dp
3559 sep%gpp = 18.077465_dp
3560 sep%gp2 = 15.679057_dp
3561 sep%hsp = 0.138601_dp
3562 sep%rho = 2.511701_dp
3563 sep%f0sd = 8.856858_dp
3564 sep%g2sd = 7.925585_dp
3565 CASE (58:70)
3566 CASE (71)
3567 ! Lutetium
3568 sep%defined = .true.
3569 sep%uss = -15.954994_dp
3570 sep%upp = -11.606213_dp
3571 sep%udd = -13.050056_dp
3572 sep%beta(0) = -5.590778_dp
3573 sep%beta(1) = -0.937679_dp
3574 sep%beta(2) = -7.737752_dp
3575 sep%sto_exponents(0) = 5.471741_dp
3576 sep%sto_exponents(1) = 1.712296_dp
3577 sep%sto_exponents(2) = 2.225892_dp
3578 sep%zn(0) = 1.632335_dp
3579 sep%zn(1) = 4.033128_dp
3580 sep%zn(2) = 0.921999_dp
3581 sep%gss = 6.209796_dp
3582 sep%gsp = 7.379102_dp
3583 sep%gpp = 16.831746_dp
3584 sep%gp2 = 14.598613_dp
3585 sep%hsp = 0.209008_dp
3586 sep%rho = 2.743262_dp
3587 sep%f0sd = 3.924927_dp
3588 sep%g2sd = 1.000946_dp
3589 CASE (72)
3590 ! Hafnium
3591 sep%defined = .true.
3592 sep%uss = -22.375140_dp
3593 sep%upp = -13.081670_dp
3594 sep%udd = -20.637741_dp
3595 sep%beta(0) = -5.366351_dp
3596 sep%beta(1) = -21.550119_dp
3597 sep%beta(2) = -3.884443_dp
3598 sep%sto_exponents(0) = 3.085344_dp
3599 sep%sto_exponents(1) = 1.575819_dp
3600 sep%sto_exponents(2) = 1.840840_dp
3601 sep%zn(0) = 0.946927_dp
3602 sep%zn(1) = 3.538911_dp
3603 sep%zn(2) = 0.940283_dp
3604 sep%gss = 3.602338_dp
3605 sep%gsp = 4.293729_dp
3606 sep%gpp = 14.769194_dp
3607 sep%gp2 = 12.809708_dp
3608 sep%hsp = 0.011028_dp
3609 sep%f0sd = 4.842900_dp
3610 sep%g2sd = 4.386101_dp
3611 CASE (73)
3612 ! Tantalum
3613 sep%defined = .true.
3614 sep%uss = -39.009984_dp
3615 sep%upp = 1.163975_dp
3616 sep%udd = -43.266315_dp
3617 sep%beta(0) = -17.199605_dp
3618 sep%beta(1) = -5.818839_dp
3619 sep%beta(2) = -9.816794_dp
3620 sep%sto_exponents(0) = 4.578087_dp
3621 sep%sto_exponents(1) = 4.841244_dp
3622 sep%sto_exponents(2) = 1.838249_dp
3623 sep%zn(0) = 1.741367_dp
3624 sep%zn(1) = 3.430157_dp
3625 sep%zn(2) = 2.311198_dp
3626 sep%gss = 6.624580_dp
3627 sep%gsp = 7.805321_dp
3628 sep%gpp = 14.315323_dp
3629 sep%gp2 = 12.416054_dp
3630 sep%hsp = 0.577263_dp
3631 sep%f0sd = 8.544427_dp
3632 sep%g2sd = 2.074254_dp
3633 CASE (74)
3634 ! Tungsten
3635 sep%defined = .true.
3636 sep%uss = -44.524950_dp
3637 sep%upp = -40.011500_dp
3638 sep%udd = -46.490410_dp
3639 sep%beta(0) = -16.946460_dp
3640 sep%beta(1) = 5.623170_dp
3641 sep%beta(2) = -2.947340_dp
3642 sep%sto_exponents(0) = 2.664560_dp
3643 sep%sto_exponents(1) = 1.624010_dp
3644 sep%sto_exponents(2) = 1.794400_dp
3645 sep%zn(0) = 1.498860_dp
3646 sep%zn(1) = 1.965900_dp
3647 sep%zn(2) = 1.876450_dp
3648 sep%gss = 5.702025_dp
3649 sep%gsp = 6.323145_dp
3650 sep%gpp = 8.204433_dp
3651 sep%gp2 = 7.115919_dp
3652 sep%hsp = 1.319912_dp
3653 sep%f0sd = 7.788180_dp
3654 sep%g2sd = 1.684940_dp
3655 CASE (75)
3656 ! Rhenium
3657 sep%defined = .true.
3658 sep%uss = -41.291342_dp
3659 sep%upp = -35.089592_dp
3660 sep%udd = -44.178985_dp
3661 sep%beta(0) = 3.830075_dp
3662 sep%beta(1) = -1.638530_dp
3663 sep%beta(2) = -1.414411_dp
3664 sep%sto_exponents(0) = 2.411839_dp
3665 sep%sto_exponents(1) = 1.815351_dp
3666 sep%sto_exponents(2) = 2.522766_dp
3667 sep%zn(0) = 1.680823_dp
3668 sep%zn(1) = 1.331218_dp
3669 sep%zn(2) = 1.490623_dp
3670 sep%gss = 6.394256_dp
3671 sep%gsp = 5.555571_dp
3672 sep%gpp = 5.555669_dp
3673 sep%gp2 = 4.818577_dp
3674 sep%hsp = 1.220913_dp
3675 sep%f0sd = 5.442812_dp
3676 sep%g2sd = 2.376279_dp
3677 CASE (76)
3678 ! Osmium
3679 sep%defined = .true.
3680 sep%uss = -26.434080_dp
3681 sep%upp = -48.739500_dp
3682 sep%udd = -55.837880_dp
3683 sep%beta(0) = -12.508730_dp
3684 sep%beta(1) = 0.846880_dp
3685 sep%beta(2) = 5.164360_dp
3686 sep%sto_exponents(0) = 3.031000_dp
3687 sep%sto_exponents(1) = 1.593960_dp
3688 sep%sto_exponents(2) = 1.775570_dp
3689 sep%zn(0) = 1.844700_dp
3690 sep%zn(1) = 1.564220_dp
3691 sep%zn(2) = 1.770010_dp
3692 sep%gss = 7.017683_dp
3693 sep%gsp = 6.384200_dp
3694 sep%gpp = 6.528073_dp
3695 sep%gp2 = 5.661968_dp
3696 sep%hsp = 1.508926_dp
3697 sep%f0sd = 2.021170_dp
3698 sep%g2sd = 1.392130_dp
3699 CASE (77)
3700 ! Iridium
3701 sep%defined = .true.
3702 sep%uss = -29.703974_dp
3703 sep%upp = -38.210924_dp
3704 sep%udd = -32.538202_dp
3705 sep%beta(0) = -10.943427_dp
3706 sep%beta(1) = 2.908880_dp
3707 sep%beta(2) = -3.791731_dp
3708 sep%sto_exponents(0) = 1.500907_dp
3709 sep%sto_exponents(1) = 4.106373_dp
3710 sep%sto_exponents(2) = 2.676047_dp
3711 sep%zn(0) = 0.927246_dp
3712 sep%zn(1) = 3.191892_dp
3713 sep%zn(2) = 0.662007_dp
3714 sep%gss = 3.527467_dp
3715 sep%gsp = 4.203820_dp
3716 sep%gpp = 13.320955_dp
3717 sep%gp2 = 11.553612_dp
3718 sep%hsp = 0.018501_dp
3719 sep%f0sd = 2.627170_dp
3720 sep%g2sd = 2.996029_dp
3721 CASE (78)
3722 ! Platinum
3723 sep%defined = .true.
3724 sep%uss = -73.516173_dp
3725 sep%upp = -68.320056_dp
3726 sep%udd = -76.598873_dp
3727 sep%beta(0) = 1.151418_dp
3728 sep%beta(1) = 3.298694_dp
3729 sep%beta(2) = -18.044737_dp
3730 sep%sto_exponents(0) = 2.301264_dp
3731 sep%sto_exponents(1) = 1.662404_dp
3732 sep%sto_exponents(2) = 3.168852_dp
3733 sep%zn(0) = 2.270699_dp
3734 sep%zn(1) = 1.949896_dp
3735 sep%zn(2) = 1.713856_dp
3736 sep%gss = 8.638286_dp
3737 sep%gsp = 7.922254_dp
3738 sep%gpp = 8.137643_dp
3739 sep%gp2 = 7.057990_dp
3740 sep%hsp = 1.892617_dp
3741 sep%f0sd = 7.098591_dp
3742 sep%g2sd = 4.484183_dp
3743 CASE (79)
3744 ! Gold
3745 sep%defined = .true.
3746 sep%uss = -95.041846_dp
3747 sep%upp = -63.890158_dp
3748 sep%udd = -88.066087_dp
3749 sep%beta(0) = -7.479625_dp
3750 sep%beta(1) = 3.664356_dp
3751 sep%beta(2) = -61.715468_dp
3752 sep%sto_exponents(0) = 1.814169_dp
3753 sep%sto_exponents(1) = 1.618657_dp
3754 sep%sto_exponents(2) = 5.053167_dp
3755 sep%zn(0) = 2.444680_dp
3756 sep%zn(1) = 7.014990_dp
3757 sep%zn(2) = 1.777089_dp
3758 sep%gss = 9.300152_dp
3759 sep%gsp = 11.073443_dp
3760 sep%gpp = 29.276168_dp
3761 sep%gp2 = 25.391984_dp
3762 sep%hsp = 0.144384_dp
3763 sep%f0sd = 8.827257_dp
3764 sep%g2sd = 4.915625_dp
3765 CASE (80)
3766 ! Mercury
3767 sep%defined = .true.
3768 sep%uss = -17.608732_dp
3769 sep%upp = -18.369417_dp
3770 sep%beta(0) = -3.045239_dp
3771 sep%beta(1) = -5.693556_dp
3772 sep%sto_exponents(0) = 2.104896_dp
3773 sep%sto_exponents(1) = 1.516293_dp
3774 sep%gss = 6.372822_dp
3775 sep%gsp = 10.143176_dp
3776 sep%gpp = 10.397393_dp
3777 sep%gp2 = 14.794056_dp
3778 sep%hsp = 0.926128_dp
3779 CASE (81)
3780 ! Thallium
3781 sep%defined = .true.
3782 sep%uss = -29.518621_dp
3783 sep%upp = -29.826907_dp
3784 sep%beta(0) = -7.230170_dp
3785 sep%beta(1) = -7.575544_dp
3786 sep%sto_exponents(0) = 3.335883_dp
3787 sep%sto_exponents(1) = 1.766141_dp
3788 sep%gss = 5.015118_dp
3789 sep%gsp = 13.932049_dp
3790 sep%gpp = 10.495551_dp
3791 sep%gp2 = 10.526198_dp
3792 sep%hsp = 0.293760_dp
3793 CASE (82)
3794 ! Lead
3795 sep%defined = .true.
3796 sep%uss = -35.038145_dp
3797 sep%upp = -25.413401_dp
3798 sep%beta(0) = -8.323792_dp
3799 sep%beta(1) = -2.237891_dp
3800 sep%sto_exponents(0) = 2.368901_dp
3801 sep%sto_exponents(1) = 1.685246_dp
3802 sep%gss = 5.254128_dp
3803 sep%gsp = 7.061016_dp
3804 sep%gpp = 6.818551_dp
3805 sep%gp2 = 5.603019_dp
3806 sep%hsp = 1.018819_dp
3807 sep%a = -0.239463_dp
3808 sep%b = 5.444338_dp
3809 sep%c = 1.613682_dp
3810 CASE (83)
3811 ! Bismuth
3812 sep%defined = .true.
3813 sep%uss = -42.409177_dp
3814 sep%upp = -36.393746_dp
3815 sep%beta(0) = -34.951578_dp
3816 sep%beta(1) = -7.359060_dp
3817 sep%sto_exponents(0) = 3.702377_dp
3818 sep%sto_exponents(1) = 1.872327_dp
3819 sep%gss = 5.851803_dp
3820 sep%gsp = 6.790583_dp
3821 sep%gpp = 8.389442_dp
3822 sep%gp2 = 7.724219_dp
3823 sep%hsp = 0.295606_dp
3824 CASE (84:nelem)
3825 END SELECT
3826 ! Finalize parameters for the element
3827 CALL valence_electrons(sep, extended_basis_set=.true.)
3828 CALL calpar(z, sep)
3829 CALL convert_param_to_cp2k(sep)
3830 CALL init_pm6_pair_params()
3831
3832 sep%aab(0:nelem) = aab_pm6(z, 0:nelem)
3833 sep%xab(0:nelem) = xab_pm6(z, 0:nelem)
3834 ! ! We seem to have also C-H as a special case
3835 ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr
3836 ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr
3837 ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr
3838 ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr
3839 ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr
3840 ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr
3841
3842 END SUBROUTINE pm6_default_parameter
3843
3844! **************************************************************************************************
3845!> \brief Default parameter sets for semi empirical models: PM6-FM
3846!> \param sep ...
3847!> \param z ...
3848! **************************************************************************************************
3849 SUBROUTINE pm6fm_default_parameter(sep, z)
3850 TYPE(semi_empirical_type), POINTER :: sep
3851 INTEGER :: z
3852
3853 sep%typ = do_method_pm6fm
3854 sep%name = ptable(z)%name
3855 sep%eheat = ptable(z)%heat_of_formation/kcalmol
3856 sep%z = z
3857
3858 SELECT CASE (z)
3859 CASE DEFAULT
3860 cpabort("invalid atomic number")
3861 CASE (0)
3862 sep%defined = .true.
3863 CASE (1)
3864 ! Hydrogen
3865 sep%defined = .true.
3866 sep%uss = -10.709_dp
3867 sep%beta(0) = -7.7084_dp
3868 sep%sto_exponents(0) = 1.3361_dp
3869 sep%gss = 15.701_dp
3870 sep%a = 0.17697_dp
3871 sep%b = 3.9826_dp
3872 sep%c = 1.2050_dp
3873 CASE (2)
3874 ! Helium
3875 sep%defined = .true.
3876 sep%uss = -31.770969_dp
3877 sep%upp = -5.856352_dp
3878 sep%beta(0) = -58.903774_dp
3879 sep%beta(1) = -37.039974_dp
3880 sep%sto_exponents(0) = 3.313204_dp
3881 sep%sto_exponents(1) = 3.657133_dp
3882 sep%gss = 9.445299_dp
3883 sep%gsp = 11.201419_dp
3884 sep%gpp = 9.214548_dp
3885 sep%gp2 = 13.046115_dp
3886 sep%hsp = 0.299954_dp
3887 CASE (3)
3888 ! Lithium
3889 sep%defined = .true.
3890 sep%uss = -4.709912_dp
3891 sep%upp = -2.722581_dp
3892 sep%beta(0) = -2.283946_dp
3893 sep%beta(1) = -7.535573_dp
3894 sep%sto_exponents(0) = 0.981041_dp
3895 sep%sto_exponents(1) = 2.953445_dp
3896 sep%gss = 11.035907_dp
3897 sep%gsp = 19.998647_dp
3898 sep%gpp = 11.543650_dp
3899 sep%gp2 = 9.059036_dp
3900 sep%hsp = 1.641886_dp
3901 CASE (4)
3902 ! Beryllium
3903 sep%defined = .true.
3904 sep%uss = -16.360315_dp
3905 sep%upp = -16.339216_dp
3906 sep%beta(0) = -3.199549_dp
3907 sep%beta(1) = -4.451920_dp
3908 sep%sto_exponents(0) = 1.212539_dp
3909 sep%sto_exponents(1) = 1.276487_dp
3910 sep%gss = 7.552804_dp
3911 sep%gsp = 10.203146_dp
3912 sep%gpp = 12.862153_dp
3913 sep%gp2 = 13.602858_dp
3914 sep%hsp = 1.501452_dp
3915 sep%a = 0.164180_dp
3916 sep%b = 1.704828_dp
3917 sep%c = 1.785591_dp
3918 CASE (5)
3919 ! Boron
3920 sep%defined = .true.
3921 sep%uss = -25.967679_dp
3922 sep%upp = -19.115864_dp
3923 sep%beta(0) = -4.959706_dp
3924 sep%beta(1) = -4.656753_dp
3925 sep%sto_exponents(0) = 1.634174_dp
3926 sep%sto_exponents(1) = 1.479195_dp
3927 sep%gss = 8.179341_dp
3928 sep%gsp = 7.294021_dp
3929 sep%gpp = 7.829395_dp
3930 sep%gp2 = 6.401072_dp
3931 sep%hsp = 1.252845_dp
3932 CASE (6)
3933 ! Carbon
3934 sep%defined = .true.
3935 sep%uss = -51.089653_dp
3936 sep%upp = -39.937920_dp
3937 sep%beta(0) = -15.385236_dp
3938 sep%beta(1) = -7.471929_dp
3939 sep%sto_exponents(0) = 2.047558_dp
3940 sep%sto_exponents(1) = 1.702841_dp
3941 sep%gss = 13.335519_dp
3942 sep%gsp = 11.528134_dp
3943 sep%gpp = 10.778326_dp
3944 sep%gp2 = 9.486212_dp
3945 sep%hsp = 0.717322_dp
3946 sep%a = 0.046302_dp
3947 sep%b = 2.100206_dp
3948 sep%c = 1.333959_dp
3949 CASE (7)
3950 ! Nitrogen
3951 sep%defined = .true.
3952 sep%uss = -57.784823_dp
3953 sep%upp = -49.893036_dp
3954 sep%beta(0) = -17.979377_dp
3955 sep%beta(1) = -15.055017_dp
3956 sep%sto_exponents(0) = 2.380406_dp
3957 sep%sto_exponents(1) = 1.999246_dp
3958 sep%gss = 12.357026_dp
3959 sep%gsp = 9.636190_dp
3960 sep%gpp = 12.570756_dp
3961 sep%gp2 = 10.576425_dp
3962 sep%hsp = 2.871545_dp
3963 sep%a = -0.001436_dp
3964 sep%b = 0.495196_dp
3965 sep%c = 1.704857_dp
3966 CASE (8)
3967 ! Oxygen
3968 sep%defined = .true.
3969 sep%uss = -67.069_dp
3970 sep%upp = -63.489_dp
3971 sep%beta(0) = -52.252_dp
3972 sep%beta(1) = -21.553_dp
3973 sep%sto_exponents(0) = 4.5999_dp
3974 sep%sto_exponents(1) = 1.8675_dp
3975 sep%gss = 12.865_dp
3976 sep%gsp = 9.5353_dp
3977 sep%gpp = 12.516_dp
3978 sep%gp2 = 11.052_dp
3979 sep%hsp = 3.6867_dp
3980 sep%a = 0.027321_dp
3981 sep%b = 4.3324_dp
3982 sep%c = 1.6071_dp
3983 CASE (9)
3984 ! Fluorine
3985 sep%defined = .true.
3986 sep%uss = -140.225626_dp
3987 sep%upp = -98.778044_dp
3988 sep%beta(0) = -69.922593_dp
3989 sep%beta(1) = -30.448165_dp
3990 sep%sto_exponents(0) = 6.043849_dp
3991 sep%sto_exponents(1) = 2.906722_dp
3992 sep%gss = 12.446818_dp
3993 sep%gsp = 18.496082_dp
3994 sep%gpp = 8.417366_dp
3995 sep%gp2 = 12.179816_dp
3996 sep%hsp = 2.604382_dp
3997 sep%a = -0.010792_dp
3998 sep%b = 6.004648_dp
3999 sep%c = 1.847724_dp
4000 CASE (10)
4001 ! Neon
4002 sep%defined = .true.
4003 sep%uss = -2.978729_dp
4004 sep%upp = -85.441118_dp
4005 sep%beta(0) = -69.793475_dp
4006 sep%beta(1) = -33.261962_dp
4007 sep%sto_exponents(0) = 6.000148_dp
4008 sep%sto_exponents(1) = 3.834528_dp
4009 sep%gss = 19.999574_dp
4010 sep%gsp = 16.896951_dp
4011 sep%gpp = 8.963560_dp
4012 sep%gp2 = 16.027799_dp
4013 sep%hsp = 1.779280_dp
4014 CASE (11)
4015 ! Sodium
4016 sep%defined = .true.
4017 sep%uss = -4.537153_dp
4018 sep%upp = -2.433015_dp
4019 sep%beta(0) = 0.244853_dp
4020 sep%beta(1) = 0.491998_dp
4021 sep%sto_exponents(0) = 0.686327_dp
4022 sep%sto_exponents(1) = 0.950068_dp
4023 sep%gss = 4.059972_dp
4024 sep%gsp = 7.061183_dp
4025 sep%gpp = 9.283540_dp
4026 sep%gp2 = 17.034978_dp
4027 sep%hsp = 0.640715_dp
4028 sep%a = -1.026036_dp
4029 sep%b = 2.014506_dp
4030 sep%c = 1.271202_dp
4031 CASE (12)
4032 ! Magnesium
4033 sep%defined = .true.
4034 sep%uss = -14.574226_dp
4035 sep%upp = -7.583850_dp
4036 sep%beta(0) = -9.604932_dp
4037 sep%beta(1) = 3.416908_dp
4038 sep%sto_exponents(0) = 1.310830_dp
4039 sep%sto_exponents(1) = 1.388897_dp
4040 sep%gss = 7.115328_dp
4041 sep%gsp = 3.253024_dp
4042 sep%gpp = 4.737311_dp
4043 sep%gp2 = 8.428485_dp
4044 sep%hsp = 0.877379_dp
4045 CASE (13)
4046 ! Aluminium
4047 sep%defined = .true.
4048 sep%uss = -24.546778_dp
4049 sep%upp = -20.104434_dp
4050 sep%udd = 8.004394_dp
4051 sep%beta(0) = -18.375229_dp
4052 sep%beta(1) = -9.382700_dp
4053 sep%beta(2) = -20.840474_dp
4054 sep%sto_exponents(0) = 2.364264_dp
4055 sep%sto_exponents(1) = 1.749102_dp
4056 sep%sto_exponents(2) = 1.269384_dp
4057 sep%zn(0) = 4.742341_dp
4058 sep%zn(1) = 4.669626_dp
4059 sep%zn(2) = 7.131138_dp
4060 sep%gss = 6.652155_dp
4061 sep%gsp = 7.459435_dp
4062 sep%gpp = 7.668857_dp
4063 sep%gp2 = 6.673299_dp
4064 sep%hsp = 0.435060_dp
4065 sep%a = 1.002222_dp
4066 sep%b = 1.517400_dp
4067 sep%c = 0.659101_dp
4068 CASE (14)
4069 ! Silicon
4070 sep%defined = .true.
4071 sep%uss = -27.358058_dp
4072 sep%upp = -20.490578_dp
4073 sep%udd = -22.751900_dp
4074 sep%beta(0) = -8.686909_dp
4075 sep%beta(1) = -1.856482_dp
4076 sep%beta(2) = -6.360627_dp
4077 sep%sto_exponents(0) = 1.752741_dp
4078 sep%sto_exponents(1) = 1.198413_dp
4079 sep%sto_exponents(2) = 2.128593_dp
4080 sep%zn(0) = 8.388111_dp
4081 sep%zn(1) = 1.843048_dp
4082 sep%zn(2) = 0.708600_dp
4083 sep%gss = 5.194805_dp
4084 sep%gsp = 5.090534_dp
4085 sep%gpp = 5.185150_dp
4086 sep%gp2 = 4.769775_dp
4087 sep%hsp = 1.425012_dp
4088 sep%a = 0.208571_dp
4089 sep%b = 6.000483_dp
4090 sep%c = 1.185245_dp
4091 CASE (15)
4092 ! Phosphorus
4093 sep%defined = .true.
4094 sep%uss = -48.729905_dp
4095 sep%upp = -40.354689_dp
4096 sep%udd = -7.349246_dp
4097 sep%beta(0) = -14.583780_dp
4098 sep%beta(1) = -11.744725_dp
4099 sep%beta(2) = -20.099893_dp
4100 sep%sto_exponents(0) = 2.158033_dp
4101 sep%sto_exponents(1) = 1.805343_dp
4102 sep%sto_exponents(2) = 1.230358_dp
4103 sep%zn(0) = 6.042706_dp
4104 sep%zn(1) = 2.376473_dp
4105 sep%zn(2) = 7.147750_dp
4106 sep%gss = 8.758856_dp
4107 sep%gsp = 8.483679_dp
4108 sep%gpp = 8.662754_dp
4109 sep%gp2 = 7.734264_dp
4110 sep%hsp = 0.871681_dp
4111 sep%a = -0.034320_dp
4112 sep%b = 6.001394_dp
4113 sep%c = 2.296737_dp
4114 CASE (16)
4115 ! Sulfur
4116 sep%defined = .true.
4117 sep%uss = -47.530706_dp
4118 sep%upp = -39.191045_dp
4119 sep%udd = -46.306944_dp
4120 sep%beta(0) = -13.827440_dp
4121 sep%beta(1) = -7.664613_dp
4122 sep%beta(2) = -9.986172_dp
4123 sep%sto_exponents(0) = 2.192844_dp
4124 sep%sto_exponents(1) = 1.841078_dp
4125 sep%sto_exponents(2) = 3.109401_dp
4126 sep%zn(0) = 0.479722_dp
4127 sep%zn(1) = 1.015507_dp
4128 sep%zn(2) = 4.317470_dp
4129 sep%gss = 9.170350_dp
4130 sep%gsp = 5.944296_dp
4131 sep%gpp = 8.165473_dp
4132 sep%gp2 = 7.301878_dp
4133 sep%hsp = 5.005404_dp
4134 sep%a = -0.036928_dp
4135 sep%b = 1.795067_dp
4136 sep%c = 2.082618_dp
4137 CASE (17)
4138 ! Chlorine
4139 sep%defined = .true.
4140 sep%uss = -61.389930_dp
4141 sep%upp = -54.482801_dp
4142 sep%udd = -38.258155_dp
4143 sep%beta(0) = -2.367988_dp
4144 sep%beta(1) = -13.802139_dp
4145 sep%beta(2) = -4.037751_dp
4146 sep%sto_exponents(0) = 2.637050_dp
4147 sep%sto_exponents(1) = 2.118146_dp
4148 sep%sto_exponents(2) = 1.324033_dp
4149 sep%zn(0) = 0.956297_dp
4150 sep%zn(1) = 2.464067_dp
4151 sep%zn(2) = 6.410325_dp
4152 sep%gss = 11.142654_dp
4153 sep%gsp = 7.487881_dp
4154 sep%gpp = 9.551886_dp
4155 sep%gp2 = 8.128436_dp
4156 sep%hsp = 5.004267_dp
4157 sep%a = -0.013213_dp
4158 sep%b = 3.687022_dp
4159 sep%c = 2.544635_dp
4160 CASE (18)
4161 ! Argon
4162 sep%defined = .true.
4163 sep%uss = -7.797931_dp
4164 sep%upp = -83.211487_dp
4165 sep%beta(0) = -8.839842_dp
4166 sep%beta(1) = -28.427303_dp
4167 sep%sto_exponents(0) = 6.000272_dp
4168 sep%sto_exponents(1) = 5.949170_dp
4169 sep%gss = 17.858776_dp
4170 sep%gsp = 4.168451_dp
4171 sep%gpp = 11.852500_dp
4172 sep%gp2 = 15.669543_dp
4173 sep%hsp = 4.574549_dp
4174 CASE (19)
4175 ! Potassium
4176 sep%defined = .true.
4177 sep%uss = -3.801108_dp
4178 sep%upp = -3.339656_dp
4179 sep%beta(0) = -8.755195_dp
4180 sep%beta(1) = -1.788061_dp
4181 sep%sto_exponents(0) = 6.000478_dp
4182 sep%sto_exponents(1) = 1.127503_dp
4183 sep%gss = 3.369251_dp
4184 sep%gsp = 6.129351_dp
4185 sep%gpp = 0.999505_dp
4186 sep%gp2 = 18.999148_dp
4187 sep%hsp = 0.300325_dp
4188 sep%a = 0.157519_dp
4189 sep%b = 6.000566_dp
4190 sep%c = 2.047539_dp
4191 CASE (20)
4192 ! Calcium
4193 sep%defined = .true.
4194 sep%uss = -10.770058_dp
4195 sep%upp = -9.754177_dp
4196 sep%beta(0) = -4.343881_dp
4197 sep%beta(1) = -1.296612_dp
4198 sep%sto_exponents(0) = 1.528258_dp
4199 sep%sto_exponents(1) = 2.060094_dp
4200 sep%gss = 5.725773_dp
4201 sep%gsp = 4.781065_dp
4202 sep%gpp = 7.172103_dp
4203 sep%gp2 = 7.431876_dp
4204 sep%hsp = 1.240572_dp
4205 sep%a = -0.025275_dp
4206 sep%b = 0.500017_dp
4207 sep%c = 2.329051_dp
4208 CASE (21)
4209 ! Scandium
4210 sep%defined = .true.
4211 sep%uss = -15.544461_dp
4212 sep%upp = -18.646295_dp
4213 sep%udd = -16.069444_dp
4214 sep%beta(0) = -8.620944_dp
4215 sep%beta(1) = 3.075948_dp
4216 sep%beta(2) = -9.768661_dp
4217 sep%sto_exponents(0) = 1.402469_dp
4218 sep%sto_exponents(1) = 1.345196_dp
4219 sep%sto_exponents(2) = 1.859012_dp
4220 sep%zn(0) = 0.848418_dp
4221 sep%zn(1) = 2.451729_dp
4222 sep%zn(2) = 0.789372_dp
4223 sep%gss = 4.638215_dp
4224 sep%gsp = 5.739164_dp
4225 sep%gpp = 14.604872_dp
4226 sep%gp2 = 12.802595_dp
4227 sep%hsp = 0.193835_dp
4228 sep%rho = 3.173734_dp
4229 sep%f0sd = 4.798313_dp
4230 sep%g2sd = 5.380136_dp
4231 CASE (22)
4232 ! Titanium
4233 sep%defined = .true.
4234 sep%uss = -25.507973_dp
4235 sep%upp = -17.260909_dp
4236 sep%udd = -23.809486_dp
4237 sep%beta(0) = 3.389142_dp
4238 sep%beta(1) = -3.355350_dp
4239 sep%beta(2) = -1.842829_dp
4240 sep%sto_exponents(0) = 5.324777_dp
4241 sep%sto_exponents(1) = 1.164068_dp
4242 sep%sto_exponents(2) = 1.418280_dp
4243 sep%zn(0) = 1.045904_dp
4244 sep%zn(1) = 1.076844_dp
4245 sep%zn(2) = 0.717945_dp
4246 sep%gss = 5.717851_dp
4247 sep%gsp = 5.800015_dp
4248 sep%gpp = 6.414726_dp
4249 sep%gp2 = 5.623133_dp
4250 sep%hsp = 1.403732_dp
4251 sep%f0sd = 6.560562_dp
4252 sep%g2sd = 3.396235_dp
4253 CASE (23)
4254 ! Vanadium
4255 sep%defined = .true.
4256 sep%uss = -32.162276_dp
4257 sep%upp = -21.572501_dp
4258 sep%udd = -34.506245_dp
4259 sep%beta(0) = -1.211330_dp
4260 sep%beta(1) = 0.740746_dp
4261 sep%beta(2) = 3.153669_dp
4262 sep%sto_exponents(0) = 1.974330_dp
4263 sep%sto_exponents(1) = 1.063106_dp
4264 sep%sto_exponents(2) = 1.394806_dp
4265 sep%zn(0) = 1.094426_dp
4266 sep%zn(1) = 0.755378_dp
4267 sep%zn(2) = 1.099367_dp
4268 sep%gss = 5.983116_dp
4269 sep%gsp = 4.736769_dp
4270 sep%gpp = 4.499763_dp
4271 sep%gp2 = 3.944481_dp
4272 sep%hsp = 0.901105_dp
4273 sep%f0sd = 6.810021_dp
4274 sep%g2sd = 1.831407_dp
4275 CASE (24)
4276 ! Chromium
4277 sep%defined = .true.
4278 sep%uss = -34.864339_dp
4279 sep%upp = -26.978615_dp
4280 sep%udd = -54.431036_dp
4281 sep%beta(0) = -5.122615_dp
4282 sep%beta(1) = 3.926711_dp
4283 sep%beta(2) = -4.230550_dp
4284 sep%sto_exponents(0) = 3.283460_dp
4285 sep%sto_exponents(1) = 1.029394_dp
4286 sep%sto_exponents(2) = 1.623119_dp
4287 sep%zn(0) = 1.619853_dp
4288 sep%zn(1) = 0.848266_dp
4289 sep%zn(2) = 1.405015_dp
4290 sep%gss = 8.855572_dp
4291 sep%gsp = 5.588631_dp
4292 sep%gpp = 5.053094_dp
4293 sep%gp2 = 4.429530_dp
4294 sep%hsp = 0.648039_dp
4295 sep%f0sd = 6.150136_dp
4296 sep%g2sd = 2.000300_dp
4297 CASE (25)
4298 ! Manganese
4299 sep%defined = .true.
4300 sep%uss = -51.460000_dp
4301 sep%upp = -37.543990_dp
4302 sep%udd = -47.655370_dp
4303 sep%beta(0) = -4.185290_dp
4304 sep%beta(1) = -3.479630_dp
4305 sep%beta(2) = -13.473190_dp
4306 sep%sto_exponents(0) = 2.131680_dp
4307 sep%sto_exponents(1) = 1.525880_dp
4308 sep%sto_exponents(2) = 2.607800_dp
4309 sep%zn(0) = 1.132450_dp
4310 sep%zn(1) = 1.390740_dp
4311 sep%zn(2) = 0.962550_dp
4312 sep%gss = 6.190990_dp
4313 sep%gsp = 6.757427_dp
4314 sep%gpp = 8.284594_dp
4315 sep%gp2 = 7.262255_dp
4316 sep%hsp = 1.520518_dp
4317 sep%f0sd = 7.690920_dp
4318 sep%g2sd = 1.105330_dp
4319 CASE (26)
4320 ! Iron
4321 sep%defined = .true.
4322 sep%uss = -70.515047_dp
4323 sep%upp = -62.963069_dp
4324 sep%udd = -103.631790_dp
4325 sep%beta(0) = 8.027621_dp
4326 sep%beta(1) = -1.125760_dp
4327 sep%beta(2) = -3.507531_dp
4328 sep%sto_exponents(0) = 1.479150_dp
4329 sep%sto_exponents(1) = 6.002246_dp
4330 sep%sto_exponents(2) = 1.080747_dp
4331 sep%zn(0) = 1.459152_dp
4332 sep%zn(1) = 1.392614_dp
4333 sep%zn(2) = 2.161909_dp
4334 sep%gss = 7.977036_dp
4335 sep%gsp = 7.786867_dp
4336 sep%gpp = 8.295758_dp
4337 sep%gp2 = 7.272041_dp
4338 sep%hsp = 1.880189_dp
4339 sep%rho = 1.272092_dp
4340 sep%f0sd = 9.300165_dp
4341 sep%g2sd = 1.601345_dp
4342 CASE (27)
4343 ! Cobalt
4344 sep%defined = .true.
4345 sep%uss = -21.039413_dp
4346 sep%upp = 10.000000_dp
4347 sep%udd = -28.068971_dp
4348 sep%beta(0) = -8.992062_dp
4349 sep%beta(1) = -0.100000_dp
4350 sep%beta(2) = -2.481509_dp
4351 sep%sto_exponents(0) = 1.166613_dp
4352 sep%sto_exponents(1) = 3.000000_dp
4353 sep%sto_exponents(2) = 1.860218_dp
4354 sep%zn(0) = 0.519518_dp
4355 sep%zn(1) = 1.000000_dp
4356 sep%zn(2) = 0.352115_dp
4357 sep%gss = 2.840152_dp
4358 sep%gsp = 3.425933_dp
4359 sep%gpp = 5.956968_dp
4360 sep%gp2 = 5.221864_dp
4361 sep%hsp = 0.390087_dp
4362 sep%f0sd = 1.446283_dp
4363 sep%g2sd = 1.680225_dp
4364 CASE (28)
4365 ! Nickel
4366 sep%defined = .true.
4367 sep%uss = -47.620247_dp
4368 sep%upp = -32.878408_dp
4369 sep%udd = -93.026395_dp
4370 sep%beta(0) = -9.151521_dp
4371 sep%beta(1) = -8.086696_dp
4372 sep%beta(2) = -8.655910_dp
4373 sep%sto_exponents(0) = 1.591828_dp
4374 sep%sto_exponents(1) = 2.304739_dp
4375 sep%sto_exponents(2) = 2.514761_dp
4376 sep%zn(0) = 0.746470_dp
4377 sep%zn(1) = 0.753327_dp
4378 sep%zn(2) = 1.461345_dp
4379 sep%gss = 4.080876_dp
4380 sep%gsp = 4.099452_dp
4381 sep%gpp = 4.487545_dp
4382 sep%gp2 = 3.933771_dp
4383 sep%hsp = 0.993498_dp
4384 sep%rho = 1.586979_dp
4385 sep%f0sd = 4.651664_dp
4386 sep%g2sd = 1.880502_dp
4387 CASE (29)
4388 ! Copper
4389 sep%defined = .true.
4390 sep%uss = -97.002205_dp
4391 sep%upp = -1.000000_dp
4392 sep%udd = -110.442592_dp
4393 sep%beta(0) = -9.369508_dp
4394 sep%beta(1) = -0.100000_dp
4395 sep%beta(2) = -16.982092_dp
4396 sep%sto_exponents(0) = 1.669096_dp
4397 sep%sto_exponents(1) = 3.000000_dp
4398 sep%sto_exponents(2) = 2.734990_dp
4399 sep%zn(0) = 1.899598_dp
4400 sep%zn(1) = 3.000000_dp
4401 sep%zn(2) = 1.484317_dp
4402 sep%gss = 10.384910_dp
4403 sep%gsp = 12.145361_dp
4404 sep%gpp = 17.870905_dp
4405 sep%gp2 = 15.665592_dp
4406 sep%hsp = 2.037394_dp
4407 sep%f0sd = 9.848807_dp
4408 sep%g2sd = 9.847577_dp
4409 CASE (30)
4410 ! Zinc
4411 sep%defined = .true.
4412 sep%uss = -18.040862_dp
4413 sep%upp = -7.834895_dp
4414 sep%beta(0) = -13.276583_dp
4415 sep%beta(1) = 1.479642_dp
4416 sep%sto_exponents(0) = 1.512875_dp
4417 sep%sto_exponents(1) = 1.789482_dp
4418 sep%gss = 8.707424_dp
4419 sep%gsp = 3.436116_dp
4420 sep%gpp = 20.000041_dp
4421 sep%gp2 = 6.782785_dp
4422 sep%hsp = 0.662036_dp
4423 CASE (31)
4424 ! Gallium
4425 sep%defined = .true.
4426 sep%uss = -30.600226_dp
4427 sep%upp = -21.032425_dp
4428 sep%beta(0) = -10.808320_dp
4429 sep%beta(1) = -4.185500_dp
4430 sep%sto_exponents(0) = 2.339067_dp
4431 sep%sto_exponents(1) = 1.729592_dp
4432 sep%gss = 10.354885_dp
4433 sep%gsp = 7.993674_dp
4434 sep%gpp = 6.090184_dp
4435 sep%gp2 = 6.299226_dp
4436 sep%hsp = 1.295974_dp
4437 CASE (32)
4438 ! Germanium
4439 sep%defined = .true.
4440 sep%uss = -32.747338_dp
4441 sep%upp = -24.709016_dp
4442 sep%beta(0) = -14.854297_dp
4443 sep%beta(1) = -2.591260_dp
4444 sep%sto_exponents(0) = 2.546073_dp
4445 sep%sto_exponents(1) = 1.709130_dp
4446 sep%gss = 7.518301_dp
4447 sep%gsp = 6.594443_dp
4448 sep%gpp = 6.066801_dp
4449 sep%gp2 = 5.305947_dp
4450 sep%hsp = 0.290742_dp
4451 CASE (33)
4452 ! Arsenic
4453 sep%defined = .true.
4454 sep%uss = -37.956965_dp
4455 sep%upp = -38.453701_dp
4456 sep%udd = -30.282658_dp
4457 sep%beta(0) = -11.963725_dp
4458 sep%beta(1) = -7.340073_dp
4459 sep%beta(2) = 3.753005_dp
4460 sep%sto_exponents(0) = 2.926171_dp
4461 sep%sto_exponents(1) = 1.765191_dp
4462 sep%sto_exponents(2) = 1.392142_dp
4463 sep%zn(0) = 2.006543_dp
4464 sep%zn(1) = 3.316832_dp
4465 sep%zn(2) = 4.653440_dp
4466 sep%gss = 6.665030_dp
4467 sep%gsp = 6.213867_dp
4468 sep%gpp = 9.310836_dp
4469 sep%gp2 = 8.712542_dp
4470 sep%hsp = 0.280662_dp
4471 CASE (34)
4472 ! Selenium
4473 sep%defined = .true.
4474 sep%uss = -32.671088_dp
4475 sep%upp = -32.522220_dp
4476 sep%beta(0) = 2.636001_dp
4477 sep%beta(1) = -9.557700_dp
4478 sep%sto_exponents(0) = 2.512366_dp
4479 sep%sto_exponents(1) = 2.007576_dp
4480 sep%gss = 5.522356_dp
4481 sep%gsp = 2.907562_dp
4482 sep%gpp = 8.042391_dp
4483 sep%gp2 = 6.735106_dp
4484 sep%hsp = 3.095789_dp
4485 CASE (35)
4486 ! Bromine
4487 sep%defined = .true.
4488 sep%uss = -45.834364_dp
4489 sep%upp = -50.293675_dp
4490 sep%udd = 7.086738_dp
4491 sep%beta(0) = -32.131665_dp
4492 sep%beta(1) = -9.514484_dp
4493 sep%beta(2) = -9.839124_dp
4494 sep%sto_exponents(0) = 4.670684_dp
4495 sep%sto_exponents(1) = 2.035626_dp
4496 sep%sto_exponents(2) = 1.521031_dp
4497 sep%zn(0) = 3.094777_dp
4498 sep%zn(1) = 3.065764_dp
4499 sep%zn(2) = 2.820003_dp
4500 sep%gss = 7.616791_dp
4501 sep%gsp = 5.010425_dp
4502 sep%gpp = 9.649216_dp
4503 sep%gp2 = 8.343792_dp
4504 sep%hsp = 4.996553_dp
4505 sep%a = -0.004996_dp
4506 sep%b = 6.001292_dp
4507 sep%c = 2.895153_dp
4508 CASE (36)
4509 ! Krypton
4510 sep%defined = .true.
4511 sep%uss = 8.535384_dp
4512 sep%upp = -80.484321_dp
4513 sep%beta(0) = -2.727088_dp
4514 sep%beta(1) = -16.142951_dp
4515 sep%sto_exponents(0) = 1.312248_dp
4516 sep%sto_exponents(1) = 4.491371_dp
4517 sep%gss = 19.999857_dp
4518 sep%gsp = 1.175304_dp
4519 sep%gpp = 9.174784_dp
4520 sep%gp2 = 14.926948_dp
4521 sep%hsp = 0.299867_dp
4522 CASE (37)
4523 ! Rubidium
4524 sep%defined = .true.
4525 sep%uss = -3.636505_dp
4526 sep%upp = -2.500671_dp
4527 sep%beta(0) = 9.998744_dp
4528 sep%beta(1) = 1.343004_dp
4529 sep%sto_exponents(0) = 5.510145_dp
4530 sep%sto_exponents(1) = 1.335170_dp
4531 sep%gss = 6.680824_dp
4532 sep%gsp = 20.001098_dp
4533 sep%gpp = 5.068874_dp
4534 sep%gp2 = 2.747860_dp
4535 sep%hsp = 3.602834_dp
4536 CASE (38)
4537 ! Strontium
4538 sep%defined = .true.
4539 sep%uss = -10.427671_dp
4540 sep%upp = -9.943751_dp
4541 sep%beta(0) = -6.253108_dp
4542 sep%beta(1) = -9.844498_dp
4543 sep%sto_exponents(0) = 2.197303_dp
4544 sep%sto_exponents(1) = 1.730137_dp
4545 sep%gss = 4.603664_dp
4546 sep%gsp = 5.716069_dp
4547 sep%gpp = 7.334620_dp
4548 sep%gp2 = 7.443088_dp
4549 sep%hsp = 0.831527_dp
4550 sep%a = -0.012948_dp
4551 sep%b = 6.000126_dp
4552 sep%c = 3.011964_dp
4553 CASE (39)
4554 ! Yttrium
4555 sep%defined = .true.
4556 sep%uss = -14.247809_dp
4557 sep%upp = -14.817140_dp
4558 sep%udd = -16.394302_dp
4559 sep%beta(0) = 0.343336_dp
4560 sep%beta(1) = -3.180807_dp
4561 sep%beta(2) = -4.508957_dp
4562 sep%sto_exponents(0) = 0.593368_dp
4563 sep%sto_exponents(1) = 1.490422_dp
4564 sep%sto_exponents(2) = 1.650893_dp
4565 sep%zn(0) = 0.902611_dp
4566 sep%zn(1) = 1.484400_dp
4567 sep%zn(2) = 1.384238_dp
4568 sep%gss = 4.046733_dp
4569 sep%gsp = 4.726277_dp
4570 sep%gpp = 7.278752_dp
4571 sep%gp2 = 6.343281_dp
4572 sep%hsp = 0.679228_dp
4573 sep%rho = 2.773703_dp
4574 sep%f0sd = 4.972716_dp
4575 sep%g2sd = 5.016364_dp
4576 CASE (40)
4577 ! Zirconium
4578 sep%defined = .true.
4579 sep%uss = -20.008884_dp
4580 sep%upp = -14.559692_dp
4581 sep%udd = -21.302657_dp
4582 sep%beta(0) = 9.551952_dp
4583 sep%beta(1) = -4.551915_dp
4584 sep%beta(2) = -3.213274_dp
4585 sep%sto_exponents(0) = 1.692590_dp
4586 sep%sto_exponents(1) = 1.694916_dp
4587 sep%sto_exponents(2) = 1.567392_dp
4588 sep%zn(0) = 1.189109_dp
4589 sep%zn(1) = 0.809092_dp
4590 sep%zn(2) = 1.190249_dp
4591 sep%gss = 5.331208_dp
4592 sep%gsp = 4.150579_dp
4593 sep%gpp = 3.967381_dp
4594 sep%gp2 = 3.457490_dp
4595 sep%hsp = 0.743676_dp
4596 sep%f0sd = 5.010704_dp
4597 sep%g2sd = 2.943652_dp
4598 CASE (41)
4599 ! Niobium
4600 sep%defined = .true.
4601 sep%uss = -31.269298_dp
4602 sep%upp = -20.151277_dp
4603 sep%udd = -35.893116_dp
4604 sep%beta(0) = -12.045244_dp
4605 sep%beta(1) = 1.465762_dp
4606 sep%beta(2) = -5.920160_dp
4607 sep%sto_exponents(0) = 2.355562_dp
4608 sep%sto_exponents(1) = 1.386907_dp
4609 sep%sto_exponents(2) = 1.977324_dp
4610 sep%zn(0) = 1.490754_dp
4611 sep%zn(1) = 0.892760_dp
4612 sep%zn(2) = 1.443837_dp
4613 sep%gss = 6.683592_dp
4614 sep%gsp = 4.685339_dp
4615 sep%gpp = 4.377647_dp
4616 sep%gp2 = 3.815028_dp
4617 sep%hsp = 0.650679_dp
4618 sep%f0sd = 6.550674_dp
4619 sep%g2sd = 1.065577_dp
4620 CASE (42)
4621 ! Molybdenum
4622 sep%defined = .true.
4623 sep%uss = -53.467728_dp
4624 sep%upp = -35.291951_dp
4625 sep%udd = -55.836977_dp
4626 sep%beta(0) = -0.189344_dp
4627 sep%beta(1) = 7.017762_dp
4628 sep%beta(2) = -10.941126_dp
4629 sep%sto_exponents(0) = 1.060429_dp
4630 sep%sto_exponents(1) = 1.350412_dp
4631 sep%sto_exponents(2) = 1.827152_dp
4632 sep%zn(0) = 1.912995_dp
4633 sep%zn(1) = 1.355055_dp
4634 sep%zn(2) = 1.876231_dp
4635 sep%gss = 8.576652_dp
4636 sep%gsp = 6.888293_dp
4637 sep%gpp = 6.644509_dp
4638 sep%gp2 = 5.790552_dp
4639 sep%hsp = 1.317368_dp
4640 sep%f0sd = 10.000608_dp
4641 sep%g2sd = 1.216752_dp
4642 CASE (43)
4643 ! Technetium
4644 sep%defined = .true.
4645 sep%uss = -41.850292_dp
4646 sep%upp = -34.910293_dp
4647 sep%udd = -45.530412_dp
4648 sep%beta(0) = -2.791024_dp
4649 sep%beta(1) = -8.086697_dp
4650 sep%beta(2) = -5.724335_dp
4651 sep%sto_exponents(0) = 1.956245_dp
4652 sep%sto_exponents(1) = 6.006299_dp
4653 sep%sto_exponents(2) = 1.767360_dp
4654 sep%zn(0) = 1.411033_dp
4655 sep%zn(1) = 1.141313_dp
4656 sep%zn(2) = 1.159312_dp
4657 sep%gss = 6.326174_dp
4658 sep%gsp = 5.587138_dp
4659 sep%gpp = 5.596426_dp
4660 sep%gp2 = 4.877169_dp
4661 sep%hsp = 1.258989_dp
4662 sep%f0sd = 5.434886_dp
4663 sep%g2sd = 1.106875_dp
4664 CASE (44)
4665 ! Ruthenium
4666 sep%defined = .true.
4667 sep%uss = -44.901521_dp
4668 sep%upp = -41.424409_dp
4669 sep%udd = -37.934514_dp
4670 sep%beta(0) = -12.859508_dp
4671 sep%beta(1) = -8.475518_dp
4672 sep%beta(2) = -3.830797_dp
4673 sep%sto_exponents(0) = 1.459195_dp
4674 sep%sto_exponents(1) = 5.537201_dp
4675 sep%sto_exponents(2) = 2.093164_dp
4676 sep%zn(0) = 0.984449_dp
4677 sep%zn(1) = 4.586613_dp
4678 sep%zn(2) = 0.765332_dp
4679 sep%gss = 4.413643_dp
4680 sep%gsp = 5.356996_dp
4681 sep%gpp = 22.490448_dp
4682 sep%gp2 = 19.599957_dp
4683 sep%hsp = 0.008058_dp
4684 sep%f0sd = 5.917404_dp
4685 sep%g2sd = 5.859738_dp
4686 CASE (45)
4687 ! Rhodium
4688 sep%defined = .true.
4689 sep%uss = -20.513756_dp
4690 sep%upp = -40.045431_dp
4691 sep%udd = -35.818492_dp
4692 sep%beta(0) = -8.222141_dp
4693 sep%beta(1) = -15.556691_dp
4694 sep%beta(2) = -13.396182_dp
4695 sep%sto_exponents(0) = 1.324919_dp
4696 sep%sto_exponents(1) = 4.306111_dp
4697 sep%sto_exponents(2) = 2.901406_dp
4698 sep%zn(0) = 0.809923_dp
4699 sep%zn(1) = 6.898259_dp
4700 sep%zn(2) = 0.643134_dp
4701 sep%gss = 3.631179_dp
4702 sep%gsp = 4.407820_dp
4703 sep%gpp = 33.825599_dp
4704 sep%gp2 = 29.478305_dp
4705 sep%hsp = 0.000092_dp
4706 sep%f0sd = 1.775497_dp
4707 sep%g2sd = 1.851571_dp
4708 CASE (46)
4709 ! Palladium
4710 sep%defined = .true.
4711 sep%uss = -76.140196_dp
4712 sep%upp = -21.073362_dp
4713 sep%udd = -85.325301_dp
4714 sep%beta(0) = -8.038245_dp
4715 sep%beta(1) = 0.740037_dp
4716 sep%beta(2) = -2.394498_dp
4717 sep%sto_exponents(0) = 1.658503_dp
4718 sep%sto_exponents(1) = 1.156718_dp
4719 sep%sto_exponents(2) = 2.219861_dp
4720 sep%zn(0) = 1.794085_dp
4721 sep%zn(1) = 6.158778_dp
4722 sep%zn(2) = 1.630913_dp
4723 sep%gss = 8.043535_dp
4724 sep%gsp = 9.755042_dp
4725 sep%gpp = 30.199556_dp
4726 sep%gp2 = 26.318284_dp
4727 sep%hsp = 0.086121_dp
4728 sep%f0sd = 8.004447_dp
4729 sep%g2sd = 2.613148_dp
4730 CASE (47)
4731 ! Silver
4732 sep%defined = .true.
4733 sep%uss = -25.484137_dp
4734 sep%upp = -36.116023_dp
4735 sep%udd = -35.668272_dp
4736 sep%beta(0) = -6.129623_dp
4737 sep%beta(1) = 1.004115_dp
4738 sep%beta(2) = -69.238347_dp
4739 sep%sto_exponents(0) = 1.994004_dp
4740 sep%sto_exponents(1) = 0.681817_dp
4741 sep%sto_exponents(2) = 6.007328_dp
4742 sep%zn(0) = 0.695514_dp
4743 sep%zn(1) = 4.729949_dp
4744 sep%zn(2) = 0.506522_dp
4745 sep%gss = 3.118242_dp
4746 sep%gsp = 3.785152_dp
4747 sep%gpp = 23.193295_dp
4748 sep%gp2 = 20.212474_dp
4749 sep%hsp = 0.000432_dp
4750 sep%f0sd = 1.938327_dp
4751 sep%g2sd = 1.071901_dp
4752 CASE (48)
4753 ! Cadmium
4754 sep%defined = .true.
4755 sep%uss = -14.645792_dp
4756 sep%upp = -9.318664_dp
4757 sep%beta(0) = -11.613183_dp
4758 sep%beta(1) = 1.663168_dp
4759 sep%sto_exponents(0) = 1.384108_dp
4760 sep%sto_exponents(1) = 1.957413_dp
4761 sep%gss = 6.677284_dp
4762 sep%gsp = 5.953373_dp
4763 sep%gpp = 18.729843_dp
4764 sep%gp2 = 9.917452_dp
4765 sep%hsp = 0.825192_dp
4766 CASE (49)
4767 ! Indium
4768 sep%defined = .true.
4769 sep%uss = -28.339246_dp
4770 sep%upp = -23.373875_dp
4771 sep%beta(0) = -1.982376_dp
4772 sep%beta(1) = -3.330294_dp
4773 sep%sto_exponents(0) = 2.023087_dp
4774 sep%sto_exponents(1) = 2.106618_dp
4775 sep%gss = 9.906091_dp
4776 sep%gsp = 10.520060_dp
4777 sep%gpp = 4.826006_dp
4778 sep%gp2 = 7.906563_dp
4779 sep%hsp = 3.500299_dp
4780 CASE (50)
4781 ! Tin
4782 sep%defined = .true.
4783 sep%uss = -29.888217_dp
4784 sep%upp = -22.156954_dp
4785 sep%beta(0) = -8.621087_dp
4786 sep%beta(1) = -4.989752_dp
4787 sep%sto_exponents(0) = 2.383941_dp
4788 sep%sto_exponents(1) = 2.057908_dp
4789 sep%gss = 8.269655_dp
4790 sep%gsp = 5.013349_dp
4791 sep%gpp = 6.584874_dp
4792 sep%gp2 = 5.855159_dp
4793 sep%hsp = 0.531212_dp
4794 sep%a = -1.004587_dp
4795 sep%b = 4.706252_dp
4796 sep%c = 1.180218_dp
4797 CASE (51)
4798 ! Antimony
4799 sep%defined = .true.
4800 sep%uss = -41.688879_dp
4801 sep%upp = -39.541180_dp
4802 sep%udd = -6.581663_dp
4803 sep%beta(0) = -7.472322_dp
4804 sep%beta(1) = -5.940750_dp
4805 sep%beta(2) = -3.979108_dp
4806 sep%sto_exponents(0) = 2.391178_dp
4807 sep%sto_exponents(1) = 1.773006_dp
4808 sep%sto_exponents(2) = 2.465590_dp
4809 sep%zn(0) = 5.993591_dp
4810 sep%zn(1) = 6.145086_dp
4811 sep%zn(2) = 5.704031_dp
4812 sep%gss = 10.588832_dp
4813 sep%gsp = 7.310023_dp
4814 sep%gpp = 9.281609_dp
4815 sep%gp2 = 8.954081_dp
4816 sep%hsp = 0.779112_dp
4817 CASE (52)
4818 ! Tellurium
4819 sep%defined = .true.
4820 sep%uss = -114.733316_dp
4821 sep%upp = -50.096389_dp
4822 sep%beta(0) = -70.001062_dp
4823 sep%beta(1) = -6.151642_dp
4824 sep%sto_exponents(0) = 2.769862_dp
4825 sep%sto_exponents(1) = 1.731319_dp
4826 sep%gss = 7.030626_dp
4827 sep%gsp = 12.601389_dp
4828 sep%gpp = 7.883479_dp
4829 sep%gp2 = 6.973163_dp
4830 sep%hsp = 5.000826_dp
4831 CASE (53)
4832 ! Iodine
4833 sep%defined = .true.
4834 sep%uss = -59.973232_dp
4835 sep%upp = -56.459835_dp
4836 sep%udd = -28.822603_dp
4837 sep%beta(0) = -30.522481_dp
4838 sep%beta(1) = -5.942120_dp
4839 sep%beta(2) = -7.676107_dp
4840 sep%sto_exponents(0) = 4.498653_dp
4841 sep%sto_exponents(1) = 1.917072_dp
4842 sep%sto_exponents(2) = 1.875175_dp
4843 sep%zn(0) = 9.135244_dp
4844 sep%zn(1) = 6.888191_dp
4845 sep%zn(2) = 3.791523_dp
4846 sep%gss = 7.234759_dp
4847 sep%gsp = 9.154406_dp
4848 sep%gpp = 9.877466_dp
4849 sep%gp2 = 8.035916_dp
4850 sep%hsp = 5.004215_dp
4851 sep%a = -0.035519_dp
4852 sep%b = 1.744389_dp
4853 sep%c = 1.223844_dp
4854 CASE (54)
4855 ! Xenon
4856 sep%defined = .true.
4857 sep%uss = -18.270227_dp
4858 sep%upp = -167.163063_dp
4859 sep%beta(0) = -3.980622_dp
4860 sep%beta(1) = -38.822792_dp
4861 sep%sto_exponents(0) = 2.759787_dp
4862 sep%sto_exponents(1) = 1.977446_dp
4863 sep%gss = 20.000252_dp
4864 sep%gsp = 4.175902_dp
4865 sep%gpp = 2.305787_dp
4866 sep%gp2 = 4.063220_dp
4867 sep%hsp = 4.418843_dp
4868 CASE (55)
4869 ! Cesium
4870 sep%defined = .true.
4871 sep%uss = -3.748609_dp
4872 sep%upp = -2.348109_dp
4873 sep%beta(0) = 2.287838_dp
4874 sep%beta(1) = -5.908071_dp
4875 sep%sto_exponents(0) = 5.956008_dp
4876 sep%sto_exponents(1) = 1.619485_dp
4877 sep%gss = 6.464751_dp
4878 sep%gsp = 4.004501_dp
4879 sep%gpp = 13.775390_dp
4880 sep%gp2 = 12.912537_dp
4881 sep%hsp = 1.026928_dp
4882 CASE (56)
4883 ! Barium
4884 sep%defined = .true.
4885 sep%uss = -9.306985_dp
4886 sep%upp = -8.826713_dp
4887 sep%beta(0) = 10.003125_dp
4888 sep%beta(1) = -6.335160_dp
4889 sep%sto_exponents(0) = 1.395379_dp
4890 sep%sto_exponents(1) = 1.430139_dp
4891 sep%gss = 3.600823_dp
4892 sep%gsp = 4.740579_dp
4893 sep%gpp = 3.345166_dp
4894 sep%gp2 = 3.142783_dp
4895 sep%hsp = 0.929429_dp
4896 CASE (57)
4897 ! Lanthanum
4898 sep%defined = .true.
4899 sep%uss = -19.641953_dp
4900 sep%upp = -22.059431_dp
4901 sep%udd = -22.638986_dp
4902 sep%beta(0) = 0.796727_dp
4903 sep%beta(1) = -10.856056_dp
4904 sep%beta(2) = -0.484922_dp
4905 sep%sto_exponents(0) = 2.673780_dp
4906 sep%sto_exponents(1) = 1.248192_dp
4907 sep%sto_exponents(2) = 1.688562_dp
4908 sep%zn(0) = 1.617784_dp
4909 sep%zn(1) = 4.331620_dp
4910 sep%zn(2) = 2.285738_dp
4911 sep%gss = 6.154440_dp
4912 sep%gsp = 7.322704_dp
4913 sep%gpp = 18.077465_dp
4914 sep%gp2 = 15.679057_dp
4915 sep%hsp = 0.138601_dp
4916 sep%rho = 2.511701_dp
4917 sep%f0sd = 8.856858_dp
4918 sep%g2sd = 7.925585_dp
4919 CASE (58:70)
4920 CASE (71)
4921 ! Lutetium
4922 sep%defined = .true.
4923 sep%uss = -15.954994_dp
4924 sep%upp = -11.606213_dp
4925 sep%udd = -13.050056_dp
4926 sep%beta(0) = -5.590778_dp
4927 sep%beta(1) = -0.937679_dp
4928 sep%beta(2) = -7.737752_dp
4929 sep%sto_exponents(0) = 5.471741_dp
4930 sep%sto_exponents(1) = 1.712296_dp
4931 sep%sto_exponents(2) = 2.225892_dp
4932 sep%zn(0) = 1.632335_dp
4933 sep%zn(1) = 4.033128_dp
4934 sep%zn(2) = 0.921999_dp
4935 sep%gss = 6.209796_dp
4936 sep%gsp = 7.379102_dp
4937 sep%gpp = 16.831746_dp
4938 sep%gp2 = 14.598613_dp
4939 sep%hsp = 0.209008_dp
4940 sep%rho = 2.743262_dp
4941 sep%f0sd = 3.924927_dp
4942 sep%g2sd = 1.000946_dp
4943 CASE (72)
4944 ! Hafnium
4945 sep%defined = .true.
4946 sep%uss = -22.375140_dp
4947 sep%upp = -13.081670_dp
4948 sep%udd = -20.637741_dp
4949 sep%beta(0) = -5.366351_dp
4950 sep%beta(1) = -21.550119_dp
4951 sep%beta(2) = -3.884443_dp
4952 sep%sto_exponents(0) = 3.085344_dp
4953 sep%sto_exponents(1) = 1.575819_dp
4954 sep%sto_exponents(2) = 1.840840_dp
4955 sep%zn(0) = 0.946927_dp
4956 sep%zn(1) = 3.538911_dp
4957 sep%zn(2) = 0.940283_dp
4958 sep%gss = 3.602338_dp
4959 sep%gsp = 4.293729_dp
4960 sep%gpp = 14.769194_dp
4961 sep%gp2 = 12.809708_dp
4962 sep%hsp = 0.011028_dp
4963 sep%f0sd = 4.842900_dp
4964 sep%g2sd = 4.386101_dp
4965 CASE (73)
4966 ! Tantalum
4967 sep%defined = .true.
4968 sep%uss = -39.009984_dp
4969 sep%upp = 1.163975_dp
4970 sep%udd = -43.266315_dp
4971 sep%beta(0) = -17.199605_dp
4972 sep%beta(1) = -5.818839_dp
4973 sep%beta(2) = -9.816794_dp
4974 sep%sto_exponents(0) = 4.578087_dp
4975 sep%sto_exponents(1) = 4.841244_dp
4976 sep%sto_exponents(2) = 1.838249_dp
4977 sep%zn(0) = 1.741367_dp
4978 sep%zn(1) = 3.430157_dp
4979 sep%zn(2) = 2.311198_dp
4980 sep%gss = 6.624580_dp
4981 sep%gsp = 7.805321_dp
4982 sep%gpp = 14.315323_dp
4983 sep%gp2 = 12.416054_dp
4984 sep%hsp = 0.577263_dp
4985 sep%f0sd = 8.544427_dp
4986 sep%g2sd = 2.074254_dp
4987 CASE (74)
4988 ! Tungsten
4989 sep%defined = .true.
4990 sep%uss = -44.524950_dp
4991 sep%upp = -40.011500_dp
4992 sep%udd = -46.490410_dp
4993 sep%beta(0) = -16.946460_dp
4994 sep%beta(1) = 5.623170_dp
4995 sep%beta(2) = -2.947340_dp
4996 sep%sto_exponents(0) = 2.664560_dp
4997 sep%sto_exponents(1) = 1.624010_dp
4998 sep%sto_exponents(2) = 1.794400_dp
4999 sep%zn(0) = 1.498860_dp
5000 sep%zn(1) = 1.965900_dp
5001 sep%zn(2) = 1.876450_dp
5002 sep%gss = 5.702025_dp
5003 sep%gsp = 6.323145_dp
5004 sep%gpp = 8.204433_dp
5005 sep%gp2 = 7.115919_dp
5006 sep%hsp = 1.319912_dp
5007 sep%f0sd = 7.788180_dp
5008 sep%g2sd = 1.684940_dp
5009 CASE (75)
5010 ! Rhenium
5011 sep%defined = .true.
5012 sep%uss = -41.291342_dp
5013 sep%upp = -35.089592_dp
5014 sep%udd = -44.178985_dp
5015 sep%beta(0) = 3.830075_dp
5016 sep%beta(1) = -1.638530_dp
5017 sep%beta(2) = -1.414411_dp
5018 sep%sto_exponents(0) = 2.411839_dp
5019 sep%sto_exponents(1) = 1.815351_dp
5020 sep%sto_exponents(2) = 2.522766_dp
5021 sep%zn(0) = 1.680823_dp
5022 sep%zn(1) = 1.331218_dp
5023 sep%zn(2) = 1.490623_dp
5024 sep%gss = 6.394256_dp
5025 sep%gsp = 5.555571_dp
5026 sep%gpp = 5.555669_dp
5027 sep%gp2 = 4.818577_dp
5028 sep%hsp = 1.220913_dp
5029 sep%f0sd = 5.442812_dp
5030 sep%g2sd = 2.376279_dp
5031 CASE (76)
5032 ! Osmium
5033 sep%defined = .true.
5034 sep%uss = -26.434080_dp
5035 sep%upp = -48.739500_dp
5036 sep%udd = -55.837880_dp
5037 sep%beta(0) = -12.508730_dp
5038 sep%beta(1) = 0.846880_dp
5039 sep%beta(2) = 5.164360_dp
5040 sep%sto_exponents(0) = 3.031000_dp
5041 sep%sto_exponents(1) = 1.593960_dp
5042 sep%sto_exponents(2) = 1.775570_dp
5043 sep%zn(0) = 1.844700_dp
5044 sep%zn(1) = 1.564220_dp
5045 sep%zn(2) = 1.770010_dp
5046 sep%gss = 7.017683_dp
5047 sep%gsp = 6.384200_dp
5048 sep%gpp = 6.528073_dp
5049 sep%gp2 = 5.661968_dp
5050 sep%hsp = 1.508926_dp
5051 sep%f0sd = 2.021170_dp
5052 sep%g2sd = 1.392130_dp
5053 CASE (77)
5054 ! Iridium
5055 sep%defined = .true.
5056 sep%uss = -29.703974_dp
5057 sep%upp = -38.210924_dp
5058 sep%udd = -32.538202_dp
5059 sep%beta(0) = -10.943427_dp
5060 sep%beta(1) = 2.908880_dp
5061 sep%beta(2) = -3.791731_dp
5062 sep%sto_exponents(0) = 1.500907_dp
5063 sep%sto_exponents(1) = 4.106373_dp
5064 sep%sto_exponents(2) = 2.676047_dp
5065 sep%zn(0) = 0.927246_dp
5066 sep%zn(1) = 3.191892_dp
5067 sep%zn(2) = 0.662007_dp
5068 sep%gss = 3.527467_dp
5069 sep%gsp = 4.203820_dp
5070 sep%gpp = 13.320955_dp
5071 sep%gp2 = 11.553612_dp
5072 sep%hsp = 0.018501_dp
5073 sep%f0sd = 2.627170_dp
5074 sep%g2sd = 2.996029_dp
5075 CASE (78)
5076 ! Platinum
5077 sep%defined = .true.
5078 sep%uss = -73.516173_dp
5079 sep%upp = -68.320056_dp
5080 sep%udd = -76.598873_dp
5081 sep%beta(0) = 1.151418_dp
5082 sep%beta(1) = 3.298694_dp
5083 sep%beta(2) = -18.044737_dp
5084 sep%sto_exponents(0) = 2.301264_dp
5085 sep%sto_exponents(1) = 1.662404_dp
5086 sep%sto_exponents(2) = 3.168852_dp
5087 sep%zn(0) = 2.270699_dp
5088 sep%zn(1) = 1.949896_dp
5089 sep%zn(2) = 1.713856_dp
5090 sep%gss = 8.638286_dp
5091 sep%gsp = 7.922254_dp
5092 sep%gpp = 8.137643_dp
5093 sep%gp2 = 7.057990_dp
5094 sep%hsp = 1.892617_dp
5095 sep%f0sd = 7.098591_dp
5096 sep%g2sd = 4.484183_dp
5097 CASE (79)
5098 ! Gold
5099 sep%defined = .true.
5100 sep%uss = -95.041846_dp
5101 sep%upp = -63.890158_dp
5102 sep%udd = -88.066087_dp
5103 sep%beta(0) = -7.479625_dp
5104 sep%beta(1) = 3.664356_dp
5105 sep%beta(2) = -61.715468_dp
5106 sep%sto_exponents(0) = 1.814169_dp
5107 sep%sto_exponents(1) = 1.618657_dp
5108 sep%sto_exponents(2) = 5.053167_dp
5109 sep%zn(0) = 2.444680_dp
5110 sep%zn(1) = 7.014990_dp
5111 sep%zn(2) = 1.777089_dp
5112 sep%gss = 9.300152_dp
5113 sep%gsp = 11.073443_dp
5114 sep%gpp = 29.276168_dp
5115 sep%gp2 = 25.391984_dp
5116 sep%hsp = 0.144384_dp
5117 sep%f0sd = 8.827257_dp
5118 sep%g2sd = 4.915625_dp
5119 CASE (80)
5120 ! Mercury
5121 sep%defined = .true.
5122 sep%uss = -17.608732_dp
5123 sep%upp = -18.369417_dp
5124 sep%beta(0) = -3.045239_dp
5125 sep%beta(1) = -5.693556_dp
5126 sep%sto_exponents(0) = 2.104896_dp
5127 sep%sto_exponents(1) = 1.516293_dp
5128 sep%gss = 6.372822_dp
5129 sep%gsp = 10.143176_dp
5130 sep%gpp = 10.397393_dp
5131 sep%gp2 = 14.794056_dp
5132 sep%hsp = 0.926128_dp
5133 CASE (81)
5134 ! Thallium
5135 sep%defined = .true.
5136 sep%uss = -29.518621_dp
5137 sep%upp = -29.826907_dp
5138 sep%beta(0) = -7.230170_dp
5139 sep%beta(1) = -7.575544_dp
5140 sep%sto_exponents(0) = 3.335883_dp
5141 sep%sto_exponents(1) = 1.766141_dp
5142 sep%gss = 5.015118_dp
5143 sep%gsp = 13.932049_dp
5144 sep%gpp = 10.495551_dp
5145 sep%gp2 = 10.526198_dp
5146 sep%hsp = 0.293760_dp
5147 CASE (82)
5148 ! Lead
5149 sep%defined = .true.
5150 sep%uss = -35.038145_dp
5151 sep%upp = -25.413401_dp
5152 sep%beta(0) = -8.323792_dp
5153 sep%beta(1) = -2.237891_dp
5154 sep%sto_exponents(0) = 2.368901_dp
5155 sep%sto_exponents(1) = 1.685246_dp
5156 sep%gss = 5.254128_dp
5157 sep%gsp = 7.061016_dp
5158 sep%gpp = 6.818551_dp
5159 sep%gp2 = 5.603019_dp
5160 sep%hsp = 1.018819_dp
5161 sep%a = -0.239463_dp
5162 sep%b = 5.444338_dp
5163 sep%c = 1.613682_dp
5164 CASE (83)
5165 ! Bismuth
5166 sep%defined = .true.
5167 sep%uss = -42.409177_dp
5168 sep%upp = -36.393746_dp
5169 sep%beta(0) = -34.951578_dp
5170 sep%beta(1) = -7.359060_dp
5171 sep%sto_exponents(0) = 3.702377_dp
5172 sep%sto_exponents(1) = 1.872327_dp
5173 sep%gss = 5.851803_dp
5174 sep%gsp = 6.790583_dp
5175 sep%gpp = 8.389442_dp
5176 sep%gp2 = 7.724219_dp
5177 sep%hsp = 0.295606_dp
5178 CASE (84:nelem)
5179 END SELECT
5180 ! Finalize parameters for the element
5181 CALL valence_electrons(sep, extended_basis_set=.true.)
5182 CALL calpar(z, sep)
5183 CALL convert_param_to_cp2k(sep)
5184 CALL init_pm6fm_pair_params()
5185
5186 sep%aab(0:nelem) = aab_pm6fm(z, 0:nelem)
5187 sep%xab(0:nelem) = xab_pm6fm(z, 0:nelem)
5188 ! ! We seem to have also C-H as a special case
5189 ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr
5190 ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr
5191 ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr
5192 ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr
5193 ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr
5194 ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr
5195
5196 END SUBROUTINE pm6fm_default_parameter
5197
5198! **************************************************************************************************
5199!> \brief Default parameter sets for semi empirical models: PDDG
5200!> \param sep ...
5201!> \param z ...
5202! **************************************************************************************************
5203 SUBROUTINE pdg_default_parameter(sep, z)
5204 TYPE(semi_empirical_type), POINTER :: sep
5205 INTEGER :: z
5206
5207 sep%typ = do_method_pdg
5208 sep%name = ptable(z)%name
5209 sep%eheat = ptable(z)%heat_of_formation/kcalmol
5210 sep%z = z
5211
5212 SELECT CASE (z)
5213 CASE DEFAULT
5214 cpabort("invalid atomic number")
5215 CASE (0)
5216 sep%defined = .true.
5217 CASE (1)
5218 !Hydrogen
5219 sep%defined = .true.
5220 sep%uss = -12.893272_dp
5221 sep%beta(0) = -6.152654_dp
5222 sep%sto_exponents(0) = 0.972786_dp
5223 sep%alp = 3.381686_dp
5224 sep%eisol = -13.120566_dp
5225 sep%gss = 14.794208_dp
5226 sep%am = 0.5_dp/0.919616_dp
5227 sep%ad = 0.5_dp/0.919616_dp
5228 sep%aq = 0.5_dp/0.919616_dp
5229 sep%fn1(1) = 1.122244_dp
5230 sep%fn2(1) = 4.707790_dp
5231 sep%fn3(1) = 1.547099_dp
5232 sep%fn1(2) = -1.069737_dp
5233 sep%fn2(2) = 5.857995_dp
5234 sep%fn3(2) = 1.567893_dp
5235 sep%pre(1) = 0.057193_dp
5236 sep%pre(2) = -0.034823_dp
5237 sep%d(1) = 0.663395_dp
5238 sep%d(2) = 1.081901_dp
5239 CASE (2:5)
5240 CASE (6)
5241 !Carbon
5242 sep%defined = .true.
5243 sep%uss = -48.241241_dp
5244 sep%upp = -36.461256_dp
5245 sep%beta(0) = -11.952818_dp
5246 sep%beta(1) = -9.922411_dp
5247 sep%sto_exponents(0) = 1.567864_dp
5248 sep%sto_exponents(1) = 1.846659_dp
5249 sep%alp = 2.725772_dp
5250 sep%eisol = -113.428242_dp
5251 sep%gss = 11.200708_dp
5252 sep%gsp = 10.265027_dp
5253 sep%gpp = 10.796292_dp
5254 sep%gp2 = 9.042566_dp
5255 sep%hsp = 2.290980_dp
5256 sep%dd = 0.831413_dp
5257 sep%qq = 0.663222_dp
5258 sep%am = 0.5_dp/1.214657_dp
5259 sep%ad = 0.5_dp/0.848467_dp
5260 sep%aq = 0.5_dp/0.652785_dp
5261 sep%fn1(1) = 0.048906_dp
5262 sep%fn2(1) = 5.765340_dp
5263 sep%fn3(1) = 1.682232_dp
5264 sep%fn1(2) = 0.047697_dp
5265 sep%fn2(2) = 5.973721_dp
5266 sep%fn3(2) = 0.894406_dp
5267 sep%pre(1) = -0.000743_dp
5268 sep%pre(2) = 0.000985_dp
5269 sep%d(1) = 0.836915_dp
5270 sep%d(2) = 1.585236_dp
5271 CASE (7)
5272 !Nitrogen
5273 sep%defined = .true.
5274 sep%uss = -49.454546_dp
5275 sep%upp = -47.757406_dp
5276 sep%beta(0) = -14.117230_dp
5277 sep%beta(1) = -19.938509_dp
5278 sep%sto_exponents(0) = 2.035807_dp
5279 sep%sto_exponents(1) = 2.324327_dp
5280 sep%alp = 2.849124_dp
5281 sep%eisol = -158.416205_dp
5282 sep%gss = 11.904787_dp
5283 sep%gsp = 7.348565_dp
5284 sep%gpp = 11.754672_dp
5285 sep%gp2 = 10.807277_dp
5286 sep%hsp = 1.136713_dp
5287 sep%dd = 0.654855_dp
5288 sep%qq = 0.526924_dp
5289 sep%am = 0.5_dp/1.142818_dp
5290 sep%ad = 0.5_dp/0.991235_dp
5291 sep%aq = 0.5_dp/0.676704_dp
5292 sep%fn1(1) = 1.513320_dp
5293 sep%fn2(1) = 5.904394_dp
5294 sep%fn3(1) = 1.728376_dp
5295 sep%fn1(2) = -1.511892_dp
5296 sep%fn2(2) = 6.030014_dp
5297 sep%fn3(2) = 1.734108_dp
5298 sep%pre(1) = -0.003160_dp
5299 sep%pre(2) = 0.012501_dp
5300 sep%d(1) = 1.004172_dp
5301 sep%d(2) = 1.516336_dp
5302 CASE (8)
5303 !Oxygen
5304 sep%defined = .true.
5305 sep%uss = -87.412505_dp
5306 sep%upp = -72.183070_dp
5307 sep%beta(0) = -44.874553_dp
5308 sep%beta(1) = -24.601939_dp
5309 sep%sto_exponents(0) = 3.814565_dp
5310 sep%sto_exponents(1) = 2.318011_dp
5311 sep%alp = 3.225309_dp
5312 sep%eisol = -292.188766_dp
5313 sep%gss = 15.755760_dp
5314 sep%gsp = 10.621160_dp
5315 sep%gpp = 13.654016_dp
5316 sep%gp2 = 12.406095_dp
5317 sep%hsp = 0.593883_dp
5318 sep%dd = 0.403741_dp
5319 sep%qq = 0.528360_dp
5320 sep%am = 0.5_dp/0.863494_dp
5321 sep%ad = 0.5_dp/0.936266_dp
5322 sep%aq = 0.5_dp/0.624291_dp
5323 sep%fn1(1) = -1.138455_dp
5324 sep%fn2(1) = 6.000043_dp
5325 sep%fn3(1) = 1.622362_dp
5326 sep%fn1(2) = 1.146007_dp
5327 sep%fn2(2) = 5.963494_dp
5328 sep%fn3(2) = 1.614788_dp
5329 sep%pre(1) = -0.001000_dp
5330 sep%pre(2) = -0.001522_dp
5331 sep%d(1) = 1.360685_dp
5332 sep%d(2) = 1.366407_dp
5333 CASE (9)
5334 !Fluorine
5335 sep%defined = .true.
5336 sep%uss = -110.400432_dp
5337 sep%upp = -106.395264_dp
5338 sep%beta(0) = -50.937301_dp
5339 sep%beta(1) = -31.636976_dp
5340 sep%sto_exponents(0) = 5.538033_dp
5341 sep%sto_exponents(1) = 2.538066_dp
5342 sep%alp = 3.200571_dp
5343 sep%eisol = -442.457133_dp
5344 sep%gss = 10.496667_dp
5345 sep%gsp = 16.073689_dp
5346 sep%gpp = 14.817256_dp
5347 sep%gp2 = 14.418393_dp
5348 sep%hsp = 0.727763_dp
5349 sep%dd = 0.246601_dp
5350 sep%qq = 0.482551_dp
5351 sep%am = 0.5_dp/1.296126_dp
5352 sep%ad = 0.5_dp/0.6346333_dp
5353 sep%aq = 0.5_dp/0.805802_dp
5354 sep%fn1(1) = -0.008079_dp
5355 sep%fn2(1) = 5.938969_dp
5356 sep%fn3(1) = 1.863949_dp
5357 sep%fn1(2) = -0.002659_dp
5358 sep%fn2(2) = 5.925105_dp
5359 sep%fn3(2) = 2.388864_dp
5360 sep%pre(1) = -0.012866_dp
5361 sep%pre(2) = -0.007315_dp
5362 sep%d(1) = 1.305681_dp
5363 sep%d(2) = 1.842572_dp
5364 CASE (10:13)
5365 CASE (14)
5366 !Silicon
5367 sep%defined = .true.
5368 sep%uss = -26.332522_dp
5369 sep%upp = -22.602540_dp
5370 sep%beta(0) = -3.376445_dp
5371 sep%beta(1) = -3.620969_dp
5372 sep%sto_exponents(0) = 1.586389_dp
5373 sep%sto_exponents(1) = 1.485958_dp
5374 sep%alp = 2.215157_dp
5375 sep%eisol = -66.839000_dp
5376 sep%gss = 5.047196_dp
5377 sep%gsp = 5.949057_dp
5378 sep%gpp = 6.759367_dp
5379 sep%gp2 = 5.161297_dp
5380 sep%hsp = 0.919832_dp
5381 sep%dd = 1.310515_dp
5382 sep%qq = 1.126089_dp
5383 sep%am = 0.5_dp/2.695556_dp
5384 sep%ad = 0.5_dp/1.630757_dp
5385 sep%aq = 0.5_dp/0.949200_dp
5386 sep%fn1(1) = -0.071314_dp
5387 sep%fn2(1) = 6.000000_dp
5388 sep%fn3(1) = 0.237995_dp
5389 sep%fn1(2) = 0.089451_dp
5390 sep%fn2(2) = 6.000000_dp
5391 sep%fn3(2) = 1.897728_dp
5392 sep%pre(1) = -0.091928_dp
5393 sep%pre(2) = -0.040753_dp
5394 sep%d(1) = 1.163190_dp
5395 sep%d(2) = 2.190526_dp
5396 CASE (15)
5397 !Phospherus
5398 sep%defined = .true.
5399 sep%uss = -37.882113_dp
5400 sep%upp = -30.312979_dp
5401 sep%beta(0) = -12.676297_dp
5402 sep%beta(1) = -7.093318_dp
5403 sep%sto_exponents(0) = 2.395882_dp
5404 sep%sto_exponents(1) = 1.742213_dp
5405 sep%alp = 2.005294_dp
5406 sep%eisol = -117.212854_dp
5407 sep%gss = 7.801615_dp
5408 sep%gsp = 5.186949_dp
5409 sep%gpp = 6.618478_dp
5410 sep%gp2 = 6.062002_dp
5411 sep%hsp = 1.542809_dp
5412 sep%dd = 0.893978_dp
5413 sep%qq = 0.960457_dp
5414 sep%am = 0.5_dp/1.743870_dp
5415 sep%ad = 0.5_dp/1.050851_dp
5416 sep%aq = 0.5_dp/1.208907_dp
5417 sep%fn1(1) = -0.398055_dp
5418 sep%fn2(1) = 1.997272_dp
5419 sep%fn3(1) = 0.950073_dp
5420 sep%fn1(2) = -0.079653_dp
5421 sep%fn2(2) = 1.998360_dp
5422 sep%fn3(2) = 2.336959_dp
5423 sep%pre(1) = 0.462741_dp
5424 sep%pre(2) = -0.020444_dp
5425 sep%d(1) = 0.714296_dp
5426 sep%d(2) = 2.041209_dp
5427 CASE (16)
5428 !Sulfur
5429 sep%defined = .true.
5430 sep%uss = -43.906366_dp
5431 sep%upp = -43.461348_dp
5432 sep%beta(0) = -2.953912_dp
5433 sep%beta(1) = -8.507779_dp
5434 sep%sto_exponents(0) = 1.012002_dp
5435 sep%sto_exponents(1) = 1.876999_dp
5436 sep%alp = 2.539751_dp
5437 sep%eisol = -166.336554_dp
5438 sep%gss = 8.964667_dp
5439 sep%gsp = 6.785936_dp
5440 sep%gpp = 9.968164_dp
5441 sep%gp2 = 7.970247_dp
5442 sep%hsp = 4.041836_dp
5443 sep%dd = 1.006989_dp
5444 sep%qq = 0.891487_dp
5445 sep%am = 0.5_dp/1.517625_dp
5446 sep%ad = 0.5_dp/0.711672_dp
5447 sep%aq = 0.5_dp/0.754336_dp
5448 sep%fn1(1) = -0.330692_dp
5449 sep%fn2(1) = 6.000000_dp
5450 sep%fn3(1) = 0.823837_dp
5451 sep%fn1(2) = 0.024171_dp
5452 sep%fn2(2) = 6.000000_dp
5453 sep%fn3(2) = 2.017756_dp
5454 sep%pre(1) = 0.120434_dp
5455 sep%pre(2) = -0.002663_dp
5456 sep%d(1) = 0.672870_dp
5457 sep%d(2) = 2.032340_dp
5458 CASE (17)
5459 !Chlorine
5460 sep%defined = .true.
5461 sep%uss = -95.094434_dp
5462 sep%upp = -53.921651_dp
5463 sep%beta(0) = -26.913129_dp
5464 sep%beta(1) = -14.991178_dp
5465 sep%sto_exponents(0) = 2.548268_dp
5466 sep%sto_exponents(1) = 2.284624_dp
5467 sep%sto_exponents(2) = 1.000000_dp
5468 sep%alp = 2.497617_dp
5469 sep%eisol = -305.715201_dp
5470 sep%gss = 16.013601_dp
5471 sep%gsp = 8.048115_dp
5472 sep%gpp = 7.522215_dp
5473 sep%gp2 = 7.504154_dp
5474 sep%hsp = 3.481153_dp
5475 sep%dd = 0.827561_dp
5476 sep%qq = 0.732427_dp
5477 sep%am = 0.5_dp/0.8495900_dp
5478 sep%ad = 0.5_dp/0.696164_dp
5479 sep%aq = 0.5_dp/2.299104_dp
5480 sep%fn1(1) = -0.112222_dp
5481 sep%fn2(1) = 5.963719_dp
5482 sep%fn3(1) = 1.027719_dp
5483 sep%fn1(2) = -0.013061_dp
5484 sep%fn2(2) = 1.999556_dp
5485 sep%fn3(2) = 2.286377_dp
5486 sep%pre(1) = -0.016552_dp
5487 sep%pre(2) = -0.016646_dp
5488 sep%d(1) = 1.727690_dp
5489 sep%d(2) = 1.784655_dp
5490 CASE (18:34)
5491 CASE (35)
5492 !Bromine
5493 sep%defined = .true.
5494 sep%uss = -115.841963_dp
5495 sep%upp = -74.205146_dp
5496 sep%beta(0) = -21.538044_dp
5497 sep%beta(1) = -8.524764_dp
5498 sep%sto_exponents(0) = 4.345079_dp
5499 sep%sto_exponents(1) = 2.190961_dp
5500 sep%sto_exponents(2) = 1.000000_dp
5501 sep%alp = 2.424673_dp
5502 sep%eisol = -351.013887_dp
5503 sep%gss = 15.943425_dp
5504 sep%gsp = 16.061680_dp
5505 sep%gpp = 8.282763_dp
5506 sep%gp2 = 7.816849_dp
5507 sep%hsp = 0.578869_dp
5508 sep%dd = 0.473860_dp
5509 sep%qq = 0.968214_dp
5510 sep%am = 0.5_dp/0.853330_dp
5511 sep%ad = 0.5_dp/1.046430_dp
5512 sep%aq = 0.5_dp/1.280643_dp
5513 sep%fn1(1) = 0.9613620_dp
5514 sep%fn2(1) = 6.0136000_dp
5515 sep%fn3(1) = 2.3404450_dp
5516 sep%fn1(2) = -0.9548834_dp
5517 sep%fn2(2) = 5.9763290_dp
5518 sep%fn3(2) = 2.3487450_dp
5519 sep%pre(1) = -0.013772_dp
5520 sep%pre(2) = 0.008849_dp
5521 sep%d(1) = 1.852030_dp
5522 sep%d(2) = 2.338958_dp
5523 CASE (36:52)
5524 CASE (53)
5525 !Iodine
5526 sep%defined = .true.
5527 sep%uss = -96.664174_dp
5528 sep%upp = -61.167137_dp
5529 sep%beta(0) = -16.592621_dp
5530 sep%beta(1) = -6.599816_dp
5531 sep%sto_exponents(0) = 5.062801_dp
5532 sep%sto_exponents(1) = 2.417757_dp
5533 sep%sto_exponents(2) = 1.000000_dp
5534 sep%alp = 1.978170_dp
5535 sep%eisol = -291.537869_dp
5536 sep%gss = 13.631943_dp
5537 sep%gsp = 14.990406_dp
5538 sep%gpp = 7.288330_dp
5539 sep%gp2 = 5.966407_dp
5540 sep%hsp = 2.630035_dp
5541 sep%dd = 0.407261_dp
5542 sep%qq = 1.062574_dp
5543 sep%am = 0.5_dp/0.998024_dp
5544 sep%ad = 0.5_dp/0.532290_dp
5545 sep%aq = 0.5_dp/0.979783_dp
5546 sep%fn1(1) = -0.136003_dp
5547 sep%fn2(1) = 3.852912_dp
5548 sep%fn3(1) = 1.697455_dp
5549 sep%fn1(2) = -0.037287_dp
5550 sep%fn2(2) = 5.229264_dp
5551 sep%fn3(2) = 2.768669_dp
5552 sep%pre(1) = 0.012901_dp
5553 sep%pre(2) = -0.012825_dp
5554 sep%d(1) = 1.994299_dp
5555 sep%d(2) = 2.263417_dp
5556 CASE (54:nelem)
5557 END SELECT
5558 ! Finalize parameters for the element
5559 CALL valence_electrons(sep, extended_basis_set=.false.)
5560 CALL calpar(z, sep)
5561 CALL convert_param_to_cp2k(sep)
5562
5563 END SUBROUTINE pdg_default_parameter
5564
5565! **************************************************************************************************
5566!> \brief Default pair parameter for: PM6
5567! **************************************************************************************************
5568 SUBROUTINE init_pm6_pair_params()
5569
5570 INTEGER :: i, j
5571 INTEGER, SAVE :: init = 0
5572 REAL(dp) :: aab, xab
5573
5574 IF (init /= 0) RETURN
5575
5576 xab_pm6 = 0._dp
5577 aab_pm6 = 0._dp
5578
5579 xab_pm6(1, 1) = 2.2435870171_dp
5580 xab_pm6(2, 1) = 2.3711988926_dp
5581 xab_pm6(2, 2) = 3.4509000778_dp
5582 xab_pm6(3, 1) = 2.1919848919_dp
5583 xab_pm6(3, 2) = 9.2736759186_dp
5584 xab_pm6(3, 3) = 16.1163845062_dp
5585 xab_pm6(4, 1) = 2.5628309250_dp
5586 xab_pm6(4, 2) = 12.5448780060_dp
5587 xab_pm6(4, 3) = 3.2871649265_dp
5588 xab_pm6(4, 4) = 0.2386330068_dp
5589 xab_pm6(5, 1) = 1.3213939667_dp
5590 xab_pm6(5, 2) = 1.9741699696_dp
5591 xab_pm6(5, 3) = 7.8860177994_dp
5592 xab_pm6(5, 4) = 1.1517920494_dp
5593 xab_pm6(5, 5) = 3.5936191082_dp
5594 xab_pm6(6, 1) = 0.2165060000_dp
5595 xab_pm6(6, 2) = 3.2139708996_dp
5596 xab_pm6(6, 3) = 16.1800022125_dp
5597 xab_pm6(6, 4) = 25.0358791351_dp
5598 xab_pm6(6, 5) = 1.8748589754_dp
5599 xab_pm6(6, 6) = 0.8135100007_dp
5600 xab_pm6(7, 1) = 0.1755059958_dp
5601 xab_pm6(7, 2) = 1.0778609514_dp
5602 xab_pm6(7, 3) = 2.8234028816_dp
5603 xab_pm6(7, 4) = 1.7406049967_dp
5604 xab_pm6(7, 5) = 0.9528819919_dp
5605 xab_pm6(7, 6) = 0.8599489927_dp
5606 xab_pm6(7, 7) = 0.6753129959_dp
5607 xab_pm6(8, 1) = 0.1922950000_dp
5608 xab_pm6(8, 2) = 6.6845250130_dp
5609 xab_pm6(8, 3) = 1.9685980082_dp
5610 xab_pm6(8, 4) = 3.2181549072_dp
5611 xab_pm6(8, 5) = 1.2698010206_dp
5612 xab_pm6(8, 6) = 0.9902110100_dp
5613 xab_pm6(8, 7) = 0.7647560239_dp
5614 xab_pm6(8, 8) = 0.5351120234_dp
5615 xab_pm6(9, 1) = 0.8158019781_dp
5616 xab_pm6(9, 2) = 0.7451069951_dp
5617 xab_pm6(9, 3) = 1.9759850502_dp
5618 xab_pm6(9, 4) = 3.8829929829_dp
5619 xab_pm6(9, 5) = 0.8627610207_dp
5620 xab_pm6(9, 6) = 0.7329679728_dp
5621 xab_pm6(9, 7) = 0.6358540058_dp
5622 xab_pm6(9, 8) = 0.6742510200_dp
5623 xab_pm6(9, 9) = 0.6813430190_dp
5624 xab_pm6(10, 1) = 5.5350208282_dp
5625 xab_pm6(10, 2) = 1.9609240294_dp
5626 xab_pm6(10, 3) = 0.7049580216_dp
5627 xab_pm6(10, 4) = 0.3926280141_dp
5628 xab_pm6(10, 5) = 2.7641398907_dp
5629 xab_pm6(10, 6) = 5.4687800407_dp
5630 xab_pm6(10, 7) = 29.9996089935_dp
5631 xab_pm6(10, 8) = 0.7638990283_dp
5632 xab_pm6(10, 9) = 2.7067539692_dp
5633 xab_pm6(10, 10) = 2.7948300838_dp
5634 xab_pm6(11, 1) = 0.2078309953_dp
5635 xab_pm6(11, 2) = 4.2825169563_dp
5636 xab_pm6(11, 3) = 0.8814820051_dp
5637 xab_pm6(11, 4) = 3.1216199398_dp
5638 xab_pm6(11, 5) = 3.1886079311_dp
5639 xab_pm6(11, 6) = 4.5204291344_dp
5640 xab_pm6(11, 7) = 8.5863866806_dp
5641 xab_pm6(11, 8) = 3.2700788975_dp
5642 xab_pm6(11, 9) = 7.0473508835_dp
5643 xab_pm6(11, 10) = 1.3430370092_dp
5644 xab_pm6(11, 11) = 0.2871370018_dp
5645 xab_pm6(12, 1) = 7.7582368851_dp
5646 xab_pm6(12, 2) = 3.7258501053_dp
5647 xab_pm6(12, 3) = 2.4902501106_dp
5648 xab_pm6(12, 4) = 2.0663919449_dp
5649 xab_pm6(12, 5) = 6.1467008591_dp
5650 xab_pm6(12, 6) = 10.5176897049_dp
5651 xab_pm6(12, 7) = 1.2080750465_dp
5652 xab_pm6(12, 8) = 1.5357340574_dp
5653 xab_pm6(12, 9) = 5.8590230942_dp
5654 xab_pm6(12, 10) = 1.2148590088_dp
5655 xab_pm6(12, 11) = 8.6756191254_dp
5656 xab_pm6(12, 12) = 0.4656449854_dp
5657 xab_pm6(13, 1) = 2.9583790302_dp
5658 xab_pm6(13, 2) = 2.7014000416_dp
5659 xab_pm6(13, 3) = 1.1068190336_dp
5660 xab_pm6(13, 4) = 5.0372138023_dp
5661 xab_pm6(13, 5) = 2.7414789200_dp
5662 xab_pm6(13, 6) = 2.9280560017_dp
5663 xab_pm6(13, 7) = 1.3452019691_dp
5664 xab_pm6(13, 8) = 2.1313960552_dp
5665 xab_pm6(13, 9) = 1.9756350517_dp
5666 xab_pm6(13, 10) = 1.7092000246_dp
5667 xab_pm6(13, 11) = 2.0718469620_dp
5668 xab_pm6(13, 12) = 13.4724426270_dp
5669 xab_pm6(13, 13) = 2.1391999722_dp
5670 xab_pm6(14, 1) = 0.9241960049_dp
5671 xab_pm6(14, 2) = 1.8535829782_dp
5672 xab_pm6(14, 3) = 3.0907909870_dp
5673 xab_pm6(14, 4) = 0.6234329939_dp
5674 xab_pm6(14, 5) = 1.0282870531_dp
5675 xab_pm6(14, 6) = 0.7857450247_dp
5676 xab_pm6(14, 7) = 0.5929719806_dp
5677 xab_pm6(14, 8) = 0.7510949969_dp
5678 xab_pm6(14, 9) = 0.5435159802_dp
5679 xab_pm6(14, 10) = 14.3786764145_dp
5680 xab_pm6(14, 11) = 9.2376441956_dp
5681 xab_pm6(14, 12) = 29.9945201874_dp
5682 xab_pm6(14, 13) = 2.0000000000_dp
5683 xab_pm6(14, 14) = 0.2734769881_dp
5684 xab_pm6(15, 1) = 1.2349859476_dp
5685 xab_pm6(15, 2) = 1.4902180433_dp
5686 xab_pm6(15, 3) = 1.1229499578_dp
5687 xab_pm6(15, 4) = 1.6848310232_dp
5688 xab_pm6(15, 5) = 1.4508860111_dp
5689 xab_pm6(15, 6) = 0.9795119762_dp
5690 xab_pm6(15, 7) = 0.9721540213_dp
5691 xab_pm6(15, 8) = 0.8787050247_dp
5692 xab_pm6(15, 9) = 0.5145750046_dp
5693 xab_pm6(15, 10) = 0.7749540210_dp
5694 xab_pm6(15, 11) = 2.8370950222_dp
5695 xab_pm6(15, 12) = 1.1778810024_dp
5696 xab_pm6(15, 13) = 5.0508160591_dp
5697 xab_pm6(15, 14) = 13.2391214371_dp
5698 xab_pm6(15, 15) = 0.9025009871_dp
5699 xab_pm6(16, 1) = 0.8497120142_dp
5700 xab_pm6(16, 2) = 0.4376179874_dp
5701 xab_pm6(16, 3) = 2.6425020695_dp
5702 xab_pm6(16, 4) = 3.7915649414_dp
5703 xab_pm6(16, 5) = 1.1253939867_dp
5704 xab_pm6(16, 6) = 0.6668490171_dp
5705 xab_pm6(16, 7) = 0.7387099862_dp
5706 xab_pm6(16, 8) = 0.7472149730_dp
5707 xab_pm6(16, 9) = 0.3752509952_dp
5708 xab_pm6(16, 10) = 3.2961599827_dp
5709 xab_pm6(16, 11) = 0.8524339795_dp
5710 xab_pm6(16, 12) = 0.5007479787_dp
5711 xab_pm6(16, 13) = 2.3473839760_dp
5712 xab_pm6(16, 14) = 0.8766580224_dp
5713 xab_pm6(16, 15) = 0.5622659922_dp
5714 xab_pm6(16, 16) = 0.4738560021_dp
5715 xab_pm6(17, 1) = 0.7548310161_dp
5716 xab_pm6(17, 2) = 0.2729640007_dp
5717 xab_pm6(17, 3) = 4.2277941704_dp
5718 xab_pm6(17, 4) = 2.5072751045_dp
5719 xab_pm6(17, 5) = 0.8221290112_dp
5720 xab_pm6(17, 6) = 0.5157870054_dp
5721 xab_pm6(17, 7) = 0.5207449794_dp
5722 xab_pm6(17, 8) = 0.5855100155_dp
5723 xab_pm6(17, 9) = 0.4111239910_dp
5724 xab_pm6(17, 10) = 0.1251329929_dp
5725 xab_pm6(17, 11) = 1.3578939438_dp
5726 xab_pm6(17, 12) = 2.4308559895_dp
5727 xab_pm6(17, 13) = 2.1534509659_dp
5728 xab_pm6(17, 14) = 0.5130000114_dp
5729 xab_pm6(17, 15) = 0.3523609936_dp
5730 xab_pm6(17, 16) = 0.3569709957_dp
5731 xab_pm6(17, 17) = 0.3329190016_dp
5732 xab_pm6(18, 1) = 3.9334449768_dp
5733 xab_pm6(18, 2) = 1.1772110462_dp
5734 xab_pm6(18, 3) = 3.3629100323_dp
5735 xab_pm6(18, 4) = 2.7554919720_dp
5736 xab_pm6(18, 5) = 1.9315860271_dp
5737 xab_pm6(18, 6) = 0.1223089993_dp
5738 xab_pm6(18, 7) = 0.5625810027_dp
5739 xab_pm6(18, 8) = 0.3557949960_dp
5740 xab_pm6(18, 9) = 9.2697153091_dp
5741 xab_pm6(18, 10) = 1.3046970367_dp
5742 xab_pm6(18, 11) = 3.3981380463_dp
5743 xab_pm6(18, 12) = 1.9706380367_dp
5744 xab_pm6(18, 13) = 1.8520090580_dp
5745 xab_pm6(18, 14) = 1.0678900480_dp
5746 xab_pm6(18, 15) = 0.1710139960_dp
5747 xab_pm6(18, 16) = 0.6537690163_dp
5748 xab_pm6(18, 17) = 2.2560939789_dp
5749 xab_pm6(18, 18) = 0.9726989865_dp
5750 xab_pm6(19, 1) = 0.3693400025_dp
5751 xab_pm6(19, 2) = 2.8950450420_dp
5752 xab_pm6(19, 3) = 4.3745670319_dp
5753 xab_pm6(19, 4) = 6.7322211266_dp
5754 xab_pm6(19, 5) = 8.9005413055_dp
5755 xab_pm6(19, 6) = 10.3179874420_dp
5756 xab_pm6(19, 7) = 7.9777069092_dp
5757 xab_pm6(19, 8) = 1.0122749805_dp
5758 xab_pm6(19, 9) = 6.5929708481_dp
5759 xab_pm6(19, 10) = 0.2339950055_dp
5760 xab_pm6(19, 11) = 5.5630269051_dp
5761 xab_pm6(19, 12) = 3.2905020714_dp
5762 xab_pm6(19, 13) = 29.9447078705_dp
5763 xab_pm6(19, 14) = 8.2791996002_dp
5764 xab_pm6(19, 15) = 4.4753842354_dp
5765 xab_pm6(19, 16) = 29.5289516449_dp
5766 xab_pm6(19, 17) = 1.2314809561_dp
5767 xab_pm6(19, 18) = 9.7105083466_dp
5768 xab_pm6(19, 19) = 5.9343290329_dp
5769 xab_pm6(20, 1) = 7.7286062241_dp
5770 xab_pm6(20, 2) = 2.9138519764_dp
5771 xab_pm6(20, 5) = 1.7000099421_dp
5772 xab_pm6(20, 6) = 0.1484500021_dp
5773 xab_pm6(20, 7) = 2.9880740643_dp
5774 xab_pm6(20, 8) = 17.0289459229_dp
5775 xab_pm6(20, 9) = 3.4828209877_dp
5776 xab_pm6(20, 10) = 0.3325859904_dp
5777 xab_pm6(20, 11) = 9.6575088501_dp
5778 xab_pm6(20, 12) = 8.5998001099_dp
5779 xab_pm6(20, 13) = 4.1885547638_dp
5780 xab_pm6(20, 14) = 0.3362329900_dp
5781 xab_pm6(20, 15) = 0.4108400047_dp
5782 xab_pm6(20, 16) = 0.3257389963_dp
5783 xab_pm6(20, 17) = 5.9561438560_dp
5784 xab_pm6(20, 18) = 0.2910720110_dp
5785 xab_pm6(20, 19) = 1.2403199673_dp
5786 xab_pm6(20, 20) = 30.0035915375_dp
5787 xab_pm6(21, 1) = 0.3511990011_dp
5788 xab_pm6(21, 6) = 8.6080522537_dp
5789 xab_pm6(21, 7) = 3.2318809032_dp
5790 xab_pm6(21, 8) = 3.0586719513_dp
5791 xab_pm6(21, 9) = 7.2523469925_dp
5792 xab_pm6(21, 13) = 0.5006200075_dp
5793 xab_pm6(21, 14) = 3.2190699577_dp
5794 xab_pm6(21, 15) = 0.6267489791_dp
5795 xab_pm6(21, 16) = 0.2118500024_dp
5796 xab_pm6(21, 17) = 2.9961290359_dp
5797 xab_pm6(21, 21) = 2.5981659889_dp
5798 xab_pm6(22, 1) = 0.1437219977_dp
5799 xab_pm6(22, 5) = 0.6493600011_dp
5800 xab_pm6(22, 6) = 0.4167059958_dp
5801 xab_pm6(22, 7) = 0.5454609990_dp
5802 xab_pm6(22, 8) = 0.7994859815_dp
5803 xab_pm6(22, 9) = 1.0857419968_dp
5804 xab_pm6(22, 12) = 4.3302397728_dp
5805 xab_pm6(22, 13) = 2.0918409824_dp
5806 xab_pm6(22, 14) = 6.7738151550_dp
5807 xab_pm6(22, 15) = 4.1504998207_dp
5808 xab_pm6(22, 16) = 0.9437839985_dp
5809 xab_pm6(22, 17) = 0.3332970142_dp
5810 xab_pm6(22, 20) = 4.1091408730_dp
5811 xab_pm6(22, 22) = 2.0000000000_dp
5812 xab_pm6(23, 1) = 0.1052040011_dp
5813 xab_pm6(23, 6) = 1.9387600422_dp
5814 xab_pm6(23, 7) = 0.2767249942_dp
5815 xab_pm6(23, 8) = 0.4153119922_dp
5816 xab_pm6(23, 9) = 0.3428150117_dp
5817 xab_pm6(23, 11) = 8.2760200500_dp
5818 xab_pm6(23, 15) = 6.2506241798_dp
5819 xab_pm6(23, 16) = 2.0350389481_dp
5820 xab_pm6(23, 17) = 0.2436569929_dp
5821 xab_pm6(23, 19) = 2.0265901089_dp
5822 xab_pm6(23, 23) = 10.7798919678_dp
5823 xab_pm6(24, 1) = 0.0444689989_dp
5824 xab_pm6(24, 6) = 6.1101870537_dp
5825 xab_pm6(24, 7) = 1.9203239679_dp
5826 xab_pm6(24, 8) = 1.0555109978_dp
5827 xab_pm6(24, 9) = 0.7376070023_dp
5828 xab_pm6(24, 11) = 8.3642740250_dp
5829 xab_pm6(24, 14) = 1.0291099548_dp
5830 xab_pm6(24, 15) = 0.6001769900_dp
5831 xab_pm6(24, 16) = 0.5503339767_dp
5832 xab_pm6(24, 17) = 0.3690730035_dp
5833 xab_pm6(24, 19) = 2.0000000000_dp
5834 xab_pm6(24, 24) = 10.3186073303_dp
5835 xab_pm6(25, 1) = 1.2692099810_dp
5836 xab_pm6(25, 6) = 2.5831100941_dp
5837 xab_pm6(25, 7) = 1.9567500353_dp
5838 xab_pm6(25, 8) = 1.2856199741_dp
5839 xab_pm6(25, 9) = 1.1130700111_dp
5840 xab_pm6(25, 13) = 1.0407899618_dp
5841 xab_pm6(25, 14) = 0.9505800009_dp
5842 xab_pm6(25, 15) = 1.1303199530_dp
5843 xab_pm6(25, 16) = 1.6126500368_dp
5844 xab_pm6(25, 17) = 0.2018499970_dp
5845 xab_pm6(25, 20) = 0.6201800108_dp
5846 xab_pm6(25, 25) = 2.4600400925_dp
5847 xab_pm6(26, 1) = 0.0251950007_dp
5848 xab_pm6(26, 6) = 0.3668349981_dp
5849 xab_pm6(26, 7) = 0.1553419977_dp
5850 xab_pm6(26, 8) = 0.1364219934_dp
5851 xab_pm6(26, 9) = 3.6573500633_dp
5852 xab_pm6(26, 15) = 0.4312910140_dp
5853 xab_pm6(26, 16) = 0.0334779993_dp
5854 xab_pm6(26, 17) = 0.0194729995_dp
5855 xab_pm6(26, 19) = 6.0000000000_dp
5856 xab_pm6(26, 26) = 1.8468899727_dp
5857 xab_pm6(27, 1) = 2.4724650383_dp
5858 xab_pm6(27, 6) = 2.1239299774_dp
5859 xab_pm6(27, 7) = 2.6538360119_dp
5860 xab_pm6(27, 8) = 5.2520217896_dp
5861 xab_pm6(27, 9) = 4.5850300789_dp
5862 xab_pm6(27, 14) = 1.0902400017_dp
5863 xab_pm6(27, 15) = 0.1059359983_dp
5864 xab_pm6(27, 16) = 0.4367069900_dp
5865 xab_pm6(27, 17) = 1.0334140062_dp
5866 xab_pm6(27, 27) = 3.9196178913_dp
5867 xab_pm6(28, 1) = 1.7631239891_dp
5868 xab_pm6(28, 6) = 7.1333241463_dp
5869 xab_pm6(28, 7) = 4.2867999077_dp
5870 xab_pm6(28, 8) = 0.8859419823_dp
5871 xab_pm6(28, 9) = 1.0882079601_dp
5872 xab_pm6(28, 14) = 0.9386460185_dp
5873 xab_pm6(28, 15) = 5.0597271919_dp
5874 xab_pm6(28, 16) = 0.2748520076_dp
5875 xab_pm6(28, 17) = 0.2023130059_dp
5876 xab_pm6(28, 28) = 0.0354739986_dp
5877 xab_pm6(29, 1) = 0.6035910249_dp
5878 xab_pm6(29, 6) = 7.0677938461_dp
5879 xab_pm6(29, 7) = 3.2286670208_dp
5880 xab_pm6(29, 8) = 2.0000000000_dp
5881 xab_pm6(29, 9) = 1.2821079493_dp
5882 xab_pm6(29, 15) = 0.0201260000_dp
5883 xab_pm6(29, 16) = 0.0052479999_dp
5884 xab_pm6(29, 17) = 0.1390649974_dp
5885 xab_pm6(29, 29) = 5.1843757629_dp
5886 xab_pm6(30, 1) = 3.1091930866_dp
5887 xab_pm6(30, 6) = 0.9914649725_dp
5888 xab_pm6(30, 7) = 0.9524760246_dp
5889 xab_pm6(30, 8) = 2.2653129101_dp
5890 xab_pm6(30, 9) = 1.2255450487_dp
5891 xab_pm6(30, 14) = 3.7839050293_dp
5892 xab_pm6(30, 15) = 0.5815299749_dp
5893 xab_pm6(30, 16) = 0.6480000019_dp
5894 xab_pm6(30, 17) = 0.7213510275_dp
5895 xab_pm6(30, 20) = 1.2402900457_dp
5896 xab_pm6(30, 30) = 0.4650000036_dp
5897 xab_pm6(31, 1) = 1.3866519928_dp
5898 xab_pm6(31, 6) = 1.9629900455_dp
5899 xab_pm6(31, 7) = 1.1883380413_dp
5900 xab_pm6(31, 8) = 1.5236439705_dp
5901 xab_pm6(31, 9) = 1.4169420004_dp
5902 xab_pm6(31, 14) = 1.0022900105_dp
5903 xab_pm6(31, 15) = 0.5000000000_dp
5904 xab_pm6(31, 16) = 2.4562840462_dp
5905 xab_pm6(31, 17) = 1.1866610050_dp
5906 xab_pm6(31, 31) = 1.1983939409_dp
5907 xab_pm6(32, 1) = 1.7332259417_dp
5908 xab_pm6(32, 6) = 1.2975100279_dp
5909 xab_pm6(32, 7) = 0.6375060081_dp
5910 xab_pm6(32, 8) = 0.8269640207_dp
5911 xab_pm6(32, 9) = 0.6519770026_dp
5912 xab_pm6(32, 14) = 0.1786800027_dp
5913 xab_pm6(32, 15) = 5.6163492203_dp
5914 xab_pm6(32, 16) = 1.1609569788_dp
5915 xab_pm6(32, 17) = 0.5452389717_dp
5916 xab_pm6(32, 25) = 2.2551510334_dp
5917 xab_pm6(32, 27) = 2.1518499851_dp
5918 xab_pm6(32, 32) = 3.0230000019_dp
5919 xab_pm6(33, 1) = 1.0905890465_dp
5920 xab_pm6(33, 6) = 0.5790979862_dp
5921 xab_pm6(33, 7) = 0.2733370066_dp
5922 xab_pm6(33, 8) = 0.7016140223_dp
5923 xab_pm6(33, 9) = 0.4026280046_dp
5924 xab_pm6(33, 13) = 1.0035799742_dp
5925 xab_pm6(33, 14) = 1.4307060242_dp
5926 xab_pm6(33, 16) = 1.0337840319_dp
5927 xab_pm6(33, 17) = 0.4544329941_dp
5928 xab_pm6(33, 22) = 1.5813169479_dp
5929 xab_pm6(33, 27) = 1.6752400398_dp
5930 xab_pm6(33, 30) = 3.1565709114_dp
5931 xab_pm6(33, 31) = 1.6862980127_dp
5932 xab_pm6(33, 33) = 0.7373070121_dp
5933 xab_pm6(34, 1) = 0.8479980230_dp
5934 xab_pm6(34, 6) = 1.1147869825_dp
5935 xab_pm6(34, 7) = 0.4828400016_dp
5936 xab_pm6(34, 8) = 0.9551609755_dp
5937 xab_pm6(34, 9) = 0.4448060095_dp
5938 xab_pm6(34, 14) = 0.5182269812_dp
5939 xab_pm6(34, 15) = 0.2920520008_dp
5940 xab_pm6(34, 16) = 0.3917210102_dp
5941 xab_pm6(34, 17) = 0.9810670018_dp
5942 xab_pm6(34, 25) = 2.1807200909_dp
5943 xab_pm6(34, 27) = 2.2024099827_dp
5944 xab_pm6(34, 30) = 0.5115939975_dp
5945 xab_pm6(34, 32) = 5.8720507622_dp
5946 xab_pm6(34, 33) = 0.7112609744_dp
5947 xab_pm6(34, 34) = 0.8218230009_dp
5948 xab_pm6(35, 1) = 0.8503779769_dp
5949 xab_pm6(35, 2) = 1.0620429516_dp
5950 xab_pm6(35, 3) = 1.8588659763_dp
5951 xab_pm6(35, 4) = 1.9409329891_dp
5952 xab_pm6(35, 5) = 1.2264200449_dp
5953 xab_pm6(35, 6) = 0.5706859827_dp
5954 xab_pm6(35, 7) = 30.0001335144_dp
5955 xab_pm6(35, 8) = 0.7065839767_dp
5956 xab_pm6(35, 9) = 0.2935000062_dp
5957 xab_pm6(35, 10) = 1.0061589479_dp
5958 xab_pm6(35, 11) = 1.7529369593_dp
5959 xab_pm6(35, 12) = 2.9162800312_dp
5960 xab_pm6(35, 13) = 2.3571300507_dp
5961 xab_pm6(35, 14) = 0.5895109773_dp
5962 xab_pm6(35, 15) = 0.4565210044_dp
5963 xab_pm6(35, 16) = 0.2866880000_dp
5964 xab_pm6(35, 17) = 0.3892379999_dp
5965 xab_pm6(35, 18) = 3.2626678944_dp
5966 xab_pm6(35, 19) = 3.3227949142_dp
5967 xab_pm6(35, 20) = 4.0529098511_dp
5968 xab_pm6(35, 21) = 2.0982511044_dp
5969 xab_pm6(35, 22) = 0.8834339976_dp
5970 xab_pm6(35, 23) = 0.6126980186_dp
5971 xab_pm6(35, 24) = 0.2178529948_dp
5972 xab_pm6(35, 25) = 1.1835800409_dp
5973 xab_pm6(35, 26) = 6.0619211197_dp
5974 xab_pm6(35, 27) = 0.4251480103_dp
5975 xab_pm6(35, 28) = 0.6321449876_dp
5976 xab_pm6(35, 29) = 0.7685170174_dp
5977 xab_pm6(35, 30) = 0.7470269799_dp
5978 xab_pm6(35, 31) = 1.2610360384_dp
5979 xab_pm6(35, 32) = 0.6277369857_dp
5980 xab_pm6(35, 33) = 0.5141530037_dp
5981 xab_pm6(35, 34) = 0.3193419874_dp
5982 xab_pm6(35, 35) = 0.6153079867_dp
5983 xab_pm6(36, 1) = 5.1258969307_dp
5984 xab_pm6(36, 2) = 0.6277009845_dp
5985 xab_pm6(36, 3) = 8.7586965561_dp
5986 xab_pm6(36, 4) = 10.2377958298_dp
5987 xab_pm6(36, 5) = 2.9467809200_dp
5988 xab_pm6(36, 6) = 0.6526229978_dp
5989 xab_pm6(36, 7) = 0.1996060014_dp
5990 xab_pm6(36, 8) = 0.0067329998_dp
5991 xab_pm6(36, 9) = 4.1344070435_dp
5992 xab_pm6(36, 10) = 1.4337220192_dp
5993 xab_pm6(36, 11) = 8.3544483185_dp
5994 xab_pm6(36, 12) = 0.8884360194_dp
5995 xab_pm6(36, 13) = 5.0917158127_dp
5996 xab_pm6(36, 14) = 0.5542500019_dp
5997 xab_pm6(36, 17) = 0.5202170014_dp
5998 xab_pm6(36, 18) = 0.5548740029_dp
5999 xab_pm6(36, 19) = 8.6097822189_dp
6000 xab_pm6(36, 20) = 0.8788909912_dp
6001 xab_pm6(36, 35) = 0.3080979884_dp
6002 xab_pm6(36, 36) = 0.0520990007_dp
6003 xab_pm6(37, 1) = 29.8616313934_dp
6004 xab_pm6(37, 2) = 1.8625849485_dp
6005 xab_pm6(37, 5) = 9.0404930115_dp
6006 xab_pm6(37, 6) = 29.9740314484_dp
6007 xab_pm6(37, 7) = 0.0246360004_dp
6008 xab_pm6(37, 8) = 1.1253499985_dp
6009 xab_pm6(37, 9) = 28.8152770996_dp
6010 xab_pm6(37, 10) = 7.7365632057_dp
6011 xab_pm6(37, 13) = 2.9924569130_dp
6012 xab_pm6(37, 16) = 0.9644110203_dp
6013 xab_pm6(37, 17) = 10.3844861984_dp
6014 xab_pm6(37, 18) = 18.4333286285_dp
6015 xab_pm6(37, 35) = 5.1762142181_dp
6016 xab_pm6(37, 36) = 15.3075027466_dp
6017 xab_pm6(37, 37) = 20.1476097107_dp
6018 xab_pm6(38, 1) = 12.9733161926_dp
6019 xab_pm6(38, 6) = 6.6546568871_dp
6020 xab_pm6(38, 7) = 6.8538661003_dp
6021 xab_pm6(38, 8) = 3.5613958836_dp
6022 xab_pm6(38, 9) = 10.9717054367_dp
6023 xab_pm6(38, 14) = 2.7647500038_dp
6024 xab_pm6(38, 15) = 2.5520999432_dp
6025 xab_pm6(38, 16) = 3.1296029091_dp
6026 xab_pm6(38, 17) = 3.7839550972_dp
6027 xab_pm6(38, 22) = 2.8172500134_dp
6028 xab_pm6(38, 35) = 2.7665669918_dp
6029 xab_pm6(38, 38) = 5.3721199036_dp
6030 xab_pm6(39, 1) = 0.6123989820_dp
6031 xab_pm6(39, 6) = 0.5043060184_dp
6032 xab_pm6(39, 7) = 1.6279029846_dp
6033 xab_pm6(39, 8) = 1.7429219484_dp
6034 xab_pm6(39, 9) = 4.4338088036_dp
6035 xab_pm6(39, 13) = 0.5006700158_dp
6036 xab_pm6(39, 14) = 3.2190299034_dp
6037 xab_pm6(39, 15) = 0.5416600108_dp
6038 xab_pm6(39, 16) = 0.3182219863_dp
6039 xab_pm6(39, 17) = 1.1549589634_dp
6040 xab_pm6(39, 35) = 1.0543160439_dp
6041 xab_pm6(39, 39) = 1.6917250156_dp
6042 xab_pm6(40, 1) = 0.5937319994_dp
6043 xab_pm6(40, 6) = 1.9991819859_dp
6044 xab_pm6(40, 7) = 0.9950450063_dp
6045 xab_pm6(40, 8) = 1.0575250387_dp
6046 xab_pm6(40, 9) = 0.8611419797_dp
6047 xab_pm6(40, 13) = 0.8740599751_dp
6048 xab_pm6(40, 14) = 1.7233430147_dp
6049 xab_pm6(40, 15) = 0.7483760118_dp
6050 xab_pm6(40, 16) = 2.4293239117_dp
6051 xab_pm6(40, 17) = 0.4430989921_dp
6052 xab_pm6(40, 35) = 0.8589090109_dp
6053 xab_pm6(40, 40) = 3.0777730942_dp
6054 xab_pm6(41, 1) = 3.6037790775_dp
6055 xab_pm6(41, 6) = 4.5754809380_dp
6056 xab_pm6(41, 7) = 1.2135870457_dp
6057 xab_pm6(41, 8) = 1.1847189665_dp
6058 xab_pm6(41, 9) = 3.6636819839_dp
6059 xab_pm6(41, 11) = 8.2760200500_dp
6060 xab_pm6(41, 15) = 6.2015070915_dp
6061 xab_pm6(41, 16) = 2.4600200653_dp
6062 xab_pm6(41, 17) = 1.8915569782_dp
6063 xab_pm6(41, 19) = 2.0265901089_dp
6064 xab_pm6(41, 35) = 1.9212690592_dp
6065 xab_pm6(41, 41) = 2.1223878860_dp
6066 xab_pm6(42, 1) = 0.9346860051_dp
6067 xab_pm6(42, 6) = 1.1907420158_dp
6068 xab_pm6(42, 7) = 0.6082680225_dp
6069 xab_pm6(42, 8) = 0.5112670064_dp
6070 xab_pm6(42, 9) = 0.6104289889_dp
6071 xab_pm6(42, 11) = 8.2865495682_dp
6072 xab_pm6(42, 15) = 1.5228459835_dp
6073 xab_pm6(42, 16) = 0.8304280043_dp
6074 xab_pm6(42, 17) = 0.4743250012_dp
6075 xab_pm6(42, 19) = 2.1423900127_dp
6076 xab_pm6(42, 24) = 1.7419430017_dp
6077 xab_pm6(42, 35) = 0.2259179950_dp
6078 xab_pm6(42, 42) = 0.6264619827_dp
6079 xab_pm6(43, 1) = 6.3103342056_dp
6080 xab_pm6(43, 6) = 3.9724390507_dp
6081 xab_pm6(43, 7) = 0.7271299958_dp
6082 xab_pm6(43, 8) = 1.0246160030_dp
6083 xab_pm6(43, 9) = 5.8117837906_dp
6084 xab_pm6(43, 16) = 1.4965020418_dp
6085 xab_pm6(43, 17) = 1.6515829563_dp
6086 xab_pm6(43, 32) = 2.1520600319_dp
6087 xab_pm6(43, 34) = 2.2026200294_dp
6088 xab_pm6(43, 35) = 3.8201301098_dp
6089 xab_pm6(44, 1) = 7.1379761696_dp
6090 xab_pm6(44, 6) = 1.1349359751_dp
6091 xab_pm6(44, 7) = 2.3340940475_dp
6092 xab_pm6(44, 8) = 2.9762790203_dp
6093 xab_pm6(44, 9) = 6.9471278191_dp
6094 xab_pm6(44, 14) = 0.8494300246_dp
6095 xab_pm6(44, 15) = 0.0569740012_dp
6096 xab_pm6(44, 16) = 1.0066829920_dp
6097 xab_pm6(44, 17) = 0.1265860051_dp
6098 xab_pm6(44, 32) = 2.1515600681_dp
6099 xab_pm6(44, 34) = 2.2021200657_dp
6100 xab_pm6(44, 35) = 0.6598809958_dp
6101 xab_pm6(44, 44) = 0.0978050008_dp
6102 xab_pm6(45, 1) = 2.3061070442_dp
6103 xab_pm6(45, 6) = 3.4880790710_dp
6104 xab_pm6(45, 7) = 4.0009469986_dp
6105 xab_pm6(45, 8) = 10.2986755371_dp
6106 xab_pm6(45, 9) = 9.0653839111_dp
6107 xab_pm6(45, 14) = 0.8500099778_dp
6108 xab_pm6(45, 15) = 1.0381410122_dp
6109 xab_pm6(45, 16) = 4.8164100647_dp
6110 xab_pm6(45, 17) = 3.5868649483_dp
6111 xab_pm6(45, 32) = 2.1521399021_dp
6112 xab_pm6(45, 34) = 2.2026998997_dp
6113 xab_pm6(45, 35) = 1.5101490021_dp
6114 xab_pm6(45, 45) = 2.0701138973_dp
6115 xab_pm6(46, 1) = 0.4432690144_dp
6116 xab_pm6(46, 6) = 9.8537149429_dp
6117 xab_pm6(46, 7) = 0.2497030050_dp
6118 xab_pm6(46, 8) = 0.2164029926_dp
6119 xab_pm6(46, 9) = 6.9453120232_dp
6120 xab_pm6(46, 13) = 1.0572899580_dp
6121 xab_pm6(46, 14) = 2.2251040936_dp
6122 xab_pm6(46, 15) = 0.0450170003_dp
6123 xab_pm6(46, 16) = 0.2552289963_dp
6124 xab_pm6(46, 17) = 2.9698910713_dp
6125 xab_pm6(46, 35) = 4.6380510330_dp
6126 xab_pm6(46, 46) = 0.0519560017_dp
6127 xab_pm6(47, 1) = 1.9951679707_dp
6128 xab_pm6(47, 6) = 11.3354558945_dp
6129 xab_pm6(47, 7) = 19.8037109375_dp
6130 xab_pm6(47, 8) = 0.1656610072_dp
6131 xab_pm6(47, 9) = 12.6958837509_dp
6132 xab_pm6(47, 13) = 0.8965139985_dp
6133 xab_pm6(47, 15) = 0.0499319993_dp
6134 xab_pm6(47, 16) = 11.1880216599_dp
6135 xab_pm6(47, 17) = 23.7654590607_dp
6136 xab_pm6(47, 35) = 1.7143690586_dp
6137 xab_pm6(47, 47) = 0.5577419996_dp
6138 xab_pm6(48, 1) = 11.9142007828_dp
6139 xab_pm6(48, 6) = 0.6034410000_dp
6140 xab_pm6(48, 7) = 0.1806630045_dp
6141 xab_pm6(48, 8) = 0.9261459708_dp
6142 xab_pm6(48, 9) = 1.3536649942_dp
6143 xab_pm6(48, 14) = 2.2533459663_dp
6144 xab_pm6(48, 16) = 0.3613890111_dp
6145 xab_pm6(48, 17) = 0.1404239982_dp
6146 xab_pm6(48, 35) = 0.2722670138_dp
6147 xab_pm6(48, 48) = 18.6179981232_dp
6148 xab_pm6(49, 1) = 14.9752931595_dp
6149 xab_pm6(49, 6) = 2.1873850822_dp
6150 xab_pm6(49, 7) = 3.3699929714_dp
6151 xab_pm6(49, 8) = 4.1285829544_dp
6152 xab_pm6(49, 9) = 3.7010159492_dp
6153 xab_pm6(49, 16) = 6.3411049843_dp
6154 xab_pm6(49, 17) = 2.3885519505_dp
6155 xab_pm6(49, 31) = 2.4219870567_dp
6156 xab_pm6(49, 33) = 6.2083501816_dp
6157 xab_pm6(49, 34) = 2.3193230629_dp
6158 xab_pm6(49, 35) = 3.7285981178_dp
6159 xab_pm6(49, 49) = 8.0634908676_dp
6160 xab_pm6(50, 1) = 6.5351619720_dp
6161 xab_pm6(50, 6) = 3.3743550777_dp
6162 xab_pm6(50, 7) = 1.3918999434_dp
6163 xab_pm6(50, 8) = 4.3740167618_dp
6164 xab_pm6(50, 9) = 18.5986633301_dp
6165 xab_pm6(50, 16) = 2.3148701191_dp
6166 xab_pm6(50, 17) = 0.8077819943_dp
6167 xab_pm6(50, 32) = 12.3434114456_dp
6168 xab_pm6(50, 34) = 3.0618851185_dp
6169 xab_pm6(50, 35) = 0.6687980294_dp
6170 xab_pm6(50, 50) = 0.2870000005_dp
6171 xab_pm6(51, 1) = 0.7953429818_dp
6172 xab_pm6(51, 6) = 0.5792120099_dp
6173 xab_pm6(51, 7) = 0.0820650011_dp
6174 xab_pm6(51, 8) = 0.6342340112_dp
6175 xab_pm6(51, 9) = 0.6502770185_dp
6176 xab_pm6(51, 13) = 1.6166900396_dp
6177 xab_pm6(51, 14) = 8.7137489319_dp
6178 xab_pm6(51, 16) = 0.3969689906_dp
6179 xab_pm6(51, 17) = 0.1564749926_dp
6180 xab_pm6(51, 25) = 2.2367100716_dp
6181 xab_pm6(51, 27) = 2.2760500908_dp
6182 xab_pm6(51, 35) = 0.1980440021_dp
6183 xab_pm6(51, 43) = 2.2762598991_dp
6184 xab_pm6(51, 44) = 2.2757599354_dp
6185 xab_pm6(51, 45) = 2.2763400078_dp
6186 xab_pm6(51, 49) = 6.6608009338_dp
6187 xab_pm6(51, 51) = 0.7248849869_dp
6188 xab_pm6(52, 1) = 1.8076790571_dp
6189 xab_pm6(52, 6) = 0.9704939723_dp
6190 xab_pm6(52, 7) = 0.3585929871_dp
6191 xab_pm6(52, 8) = 0.3829259872_dp
6192 xab_pm6(52, 9) = 0.2008219957_dp
6193 xab_pm6(52, 13) = 2.1068120003_dp
6194 xab_pm6(52, 15) = 1.1092890501_dp
6195 xab_pm6(52, 16) = 0.9439250231_dp
6196 xab_pm6(52, 17) = 0.2854779959_dp
6197 xab_pm6(52, 30) = 1.7560700178_dp
6198 xab_pm6(52, 32) = 7.0190491676_dp
6199 xab_pm6(52, 33) = 0.6857740283_dp
6200 xab_pm6(52, 34) = 1.1878260374_dp
6201 xab_pm6(52, 35) = 0.3942019939_dp
6202 xab_pm6(52, 48) = 1.0859190226_dp
6203 xab_pm6(52, 49) = 2.0395820141_dp
6204 xab_pm6(52, 50) = 2.9519760609_dp
6205 xab_pm6(52, 52) = 0.6424859762_dp
6206 xab_pm6(53, 1) = 0.9818980098_dp
6207 xab_pm6(53, 2) = 1.6307209730_dp
6208 xab_pm6(53, 3) = 4.1685991287_dp
6209 xab_pm6(53, 4) = 2.3518979549_dp
6210 xab_pm6(53, 5) = 3.1613850594_dp
6211 xab_pm6(53, 6) = 0.8101559877_dp
6212 xab_pm6(53, 7) = 0.2649030089_dp
6213 xab_pm6(53, 8) = 0.8662040234_dp
6214 xab_pm6(53, 9) = 0.3924250007_dp
6215 xab_pm6(53, 10) = 1.5035680532_dp
6216 xab_pm6(53, 11) = 1.9861119986_dp
6217 xab_pm6(53, 12) = 3.2769138813_dp
6218 xab_pm6(53, 13) = 2.9290800095_dp
6219 xab_pm6(53, 14) = 0.7002990246_dp
6220 xab_pm6(53, 15) = 3.0472071171_dp
6221 xab_pm6(53, 16) = 0.7099289894_dp
6222 xab_pm6(53, 17) = 0.3104740083_dp
6223 xab_pm6(53, 18) = 0.3053669930_dp
6224 xab_pm6(53, 19) = 4.8243532181_dp
6225 xab_pm6(53, 20) = 7.6899209023_dp
6226 xab_pm6(53, 21) = 3.1142818928_dp
6227 xab_pm6(53, 22) = 2.4267470837_dp
6228 xab_pm6(53, 23) = 6.1981120110_dp
6229 xab_pm6(53, 24) = 2.5985898972_dp
6230 xab_pm6(53, 25) = 1.1934100389_dp
6231 xab_pm6(53, 26) = 0.5326219797_dp
6232 xab_pm6(53, 27) = 1.1052390337_dp
6233 xab_pm6(53, 28) = 0.0174589995_dp
6234 xab_pm6(53, 29) = 0.0067810002_dp
6235 xab_pm6(53, 30) = 0.9766070247_dp
6236 xab_pm6(53, 31) = 1.2521680593_dp
6237 xab_pm6(53, 32) = 1.3232669830_dp
6238 xab_pm6(53, 33) = 0.3108240068_dp
6239 xab_pm6(53, 35) = 0.4830540121_dp
6240 xab_pm6(53, 36) = 0.2011359930_dp
6241 xab_pm6(53, 37) = 4.0924458504_dp
6242 xab_pm6(53, 38) = 2.1039409637_dp
6243 xab_pm6(53, 39) = 1.0214020014_dp
6244 xab_pm6(53, 40) = 4.5139431953_dp
6245 xab_pm6(53, 41) = 2.3992979527_dp
6246 xab_pm6(53, 42) = 0.1246950030_dp
6247 xab_pm6(53, 43) = 0.1105939969_dp
6248 xab_pm6(53, 44) = 7.8377099037_dp
6249 xab_pm6(53, 45) = 2.3579440117_dp
6250 xab_pm6(53, 46) = 3.5220170021_dp
6251 xab_pm6(53, 47) = 0.0489040017_dp
6252 xab_pm6(53, 48) = 0.3967840075_dp
6253 xab_pm6(53, 49) = 5.9478211403_dp
6254 xab_pm6(53, 50) = 1.7831629515_dp
6255 xab_pm6(53, 51) = 0.3181900084_dp
6256 xab_pm6(53, 52) = 1.1011159420_dp
6257 xab_pm6(53, 53) = 0.5105419755_dp
6258 xab_pm6(54, 1) = 0.7010160089_dp
6259 xab_pm6(54, 2) = 2.5994710922_dp
6260 xab_pm6(54, 3) = 4.5820808411_dp
6261 xab_pm6(54, 4) = 0.6605250239_dp
6262 xab_pm6(54, 5) = 1.1006120443_dp
6263 xab_pm6(54, 6) = 0.8267269731_dp
6264 xab_pm6(54, 7) = 0.9256240129_dp
6265 xab_pm6(54, 8) = 0.0353560001_dp
6266 xab_pm6(54, 9) = 0.0650110021_dp
6267 xab_pm6(54, 10) = 0.2938619852_dp
6268 xab_pm6(54, 11) = 8.3682041168_dp
6269 xab_pm6(54, 12) = 9.7235717773_dp
6270 xab_pm6(54, 13) = 7.4044651985_dp
6271 xab_pm6(54, 14) = 16.0919990540_dp
6272 xab_pm6(54, 17) = 0.4637579918_dp
6273 xab_pm6(54, 18) = 0.0492659993_dp
6274 xab_pm6(54, 19) = 1.2248890400_dp
6275 xab_pm6(54, 20) = 1.7171210051_dp
6276 xab_pm6(54, 35) = 0.4751160145_dp
6277 xab_pm6(54, 36) = 0.0497930013_dp
6278 xab_pm6(54, 37) = 0.9749649763_dp
6279 xab_pm6(54, 53) = 0.1120899990_dp
6280 xab_pm6(54, 54) = 0.3444739878_dp
6281 xab_pm6(55, 1) = 0.0969009995_dp
6282 xab_pm6(55, 5) = 10.3926095963_dp
6283 xab_pm6(55, 6) = 24.5146236420_dp
6284 xab_pm6(55, 7) = 29.7110767365_dp
6285 xab_pm6(55, 8) = 8.1768426895_dp
6286 xab_pm6(55, 9) = 22.2334156036_dp
6287 xab_pm6(55, 15) = 0.5065119863_dp
6288 xab_pm6(55, 16) = 0.0917429999_dp
6289 xab_pm6(55, 17) = 4.5319647789_dp
6290 xab_pm6(55, 35) = 1.6584270000_dp
6291 xab_pm6(55, 53) = 1.0721780062_dp
6292 xab_pm6(55, 55) = 25.3200550079_dp
6293 xab_pm6(56, 1) = 2.0400040150_dp
6294 xab_pm6(56, 6) = 0.1197929978_dp
6295 xab_pm6(56, 7) = 0.2079340070_dp
6296 xab_pm6(56, 8) = 0.3489449918_dp
6297 xab_pm6(56, 9) = 5.5752549171_dp
6298 xab_pm6(56, 13) = 9.5390987396_dp
6299 xab_pm6(56, 14) = 1.2126599550_dp
6300 xab_pm6(56, 16) = 0.2153860033_dp
6301 xab_pm6(56, 17) = 0.1601770073_dp
6302 xab_pm6(56, 22) = 9.4935302734_dp
6303 xab_pm6(56, 35) = 0.8287940025_dp
6304 xab_pm6(56, 53) = 0.8355969787_dp
6305 xab_pm6(56, 56) = 0.3561860025_dp
6306 xab_pm6(57, 1) = 0.6235010028_dp
6307 xab_pm6(57, 6) = 0.1086490005_dp
6308 xab_pm6(57, 7) = 0.1047779992_dp
6309 xab_pm6(57, 8) = 0.5579569936_dp
6310 xab_pm6(57, 9) = 2.4019029140_dp
6311 xab_pm6(57, 13) = 0.5005400181_dp
6312 xab_pm6(57, 14) = 3.2190299034_dp
6313 xab_pm6(57, 15) = 0.5416600108_dp
6314 xab_pm6(57, 16) = 2.6824119091_dp
6315 xab_pm6(57, 17) = 0.2302030027_dp
6316 xab_pm6(57, 35) = 0.2385820001_dp
6317 xab_pm6(57, 53) = 0.2268829942_dp
6318 xab_pm6(57, 57) = 5.1751618385_dp
6319 xab_pm6(64, 1) = 0.1358100027_dp
6320 xab_pm6(64, 6) = 0.0530400015_dp
6321 xab_pm6(64, 7) = 0.2050500065_dp
6322 xab_pm6(64, 8) = 0.1757999957_dp
6323 xab_pm6(64, 9) = 0.3346300125_dp
6324 xab_pm6(64, 13) = 0.5005400181_dp
6325 xab_pm6(64, 14) = 3.2190299034_dp
6326 xab_pm6(64, 15) = 0.5416600108_dp
6327 xab_pm6(64, 16) = 2.6554000378_dp
6328 xab_pm6(64, 17) = 0.0899700001_dp
6329 xab_pm6(64, 35) = 0.2407400012_dp
6330 xab_pm6(64, 53) = 0.2782399952_dp
6331 xab_pm6(64, 64) = 2.6703999043_dp
6332 xab_pm6(71, 1) = 0.7879199982_dp
6333 xab_pm6(71, 6) = 4.4538249969_dp
6334 xab_pm6(71, 7) = 2.8608279228_dp
6335 xab_pm6(71, 8) = 2.9170761108_dp
6336 xab_pm6(71, 15) = 0.5000000000_dp
6337 xab_pm6(71, 17) = 12.7570991516_dp
6338 xab_pm6(71, 35) = 8.6482744217_dp
6339 xab_pm6(71, 53) = 10.0823154449_dp
6340 xab_pm6(72, 1) = 3.4273118973_dp
6341 xab_pm6(72, 5) = 0.6592699885_dp
6342 xab_pm6(72, 6) = 0.3785789907_dp
6343 xab_pm6(72, 7) = 0.6557949781_dp
6344 xab_pm6(72, 8) = 1.0347180367_dp
6345 xab_pm6(72, 9) = 1.6793349981_dp
6346 xab_pm6(72, 12) = 4.3302497864_dp
6347 xab_pm6(72, 13) = 0.6225200295_dp
6348 xab_pm6(72, 14) = 3.3822999001_dp
6349 xab_pm6(72, 15) = 0.5055299997_dp
6350 xab_pm6(72, 16) = 1.6667599678_dp
6351 xab_pm6(72, 17) = 0.7064210176_dp
6352 xab_pm6(72, 20) = 4.3195099831_dp
6353 xab_pm6(72, 33) = 1.2808200121_dp
6354 xab_pm6(72, 35) = 0.6924560070_dp
6355 xab_pm6(72, 53) = 0.8209480047_dp
6356 xab_pm6(72, 56) = 9.0225200653_dp
6357 xab_pm6(72, 72) = 1.0589109659_dp
6358 xab_pm6(73, 1) = 2.8276689053_dp
6359 xab_pm6(73, 6) = 0.8474389911_dp
6360 xab_pm6(73, 7) = 1.0154609680_dp
6361 xab_pm6(73, 8) = 1.7510830164_dp
6362 xab_pm6(73, 9) = 3.1465198994_dp
6363 xab_pm6(73, 11) = 8.2761297226_dp
6364 xab_pm6(73, 15) = 6.2618799210_dp
6365 xab_pm6(73, 16) = 2.9759800434_dp
6366 xab_pm6(73, 17) = 0.5164129734_dp
6367 xab_pm6(73, 19) = 2.0267000198_dp
6368 xab_pm6(73, 35) = 0.7914450169_dp
6369 xab_pm6(73, 53) = 6.5515508652_dp
6370 xab_pm6(73, 73) = 10.9870529175_dp
6371 xab_pm6(74, 1) = 1.8322700262_dp
6372 xab_pm6(74, 6) = 1.1607700586_dp
6373 xab_pm6(74, 7) = 0.4783500135_dp
6374 xab_pm6(74, 8) = 0.3490099907_dp
6375 xab_pm6(74, 9) = 0.2138900012_dp
6376 xab_pm6(74, 11) = 8.2760400772_dp
6377 xab_pm6(74, 15) = 5.9538598061_dp
6378 xab_pm6(74, 16) = 0.4886299968_dp
6379 xab_pm6(74, 17) = 0.2779999971_dp
6380 xab_pm6(74, 19) = 2.0266098976_dp
6381 xab_pm6(74, 35) = 0.3723900020_dp
6382 xab_pm6(74, 53) = 1.0773700476_dp
6383 xab_pm6(74, 74) = 7.4713897705_dp
6384 xab_pm6(75, 1) = 0.3458940089_dp
6385 xab_pm6(75, 6) = 0.6906870008_dp
6386 xab_pm6(75, 7) = 0.4452129900_dp
6387 xab_pm6(75, 8) = 0.6359599829_dp
6388 xab_pm6(75, 9) = 0.5359659791_dp
6389 xab_pm6(75, 14) = 0.8494499922_dp
6390 xab_pm6(75, 15) = 0.9669420123_dp
6391 xab_pm6(75, 16) = 0.0688740015_dp
6392 xab_pm6(75, 17) = 0.1463190019_dp
6393 xab_pm6(75, 32) = 2.1515800953_dp
6394 xab_pm6(75, 34) = 2.2021400928_dp
6395 xab_pm6(75, 35) = 0.2875280082_dp
6396 xab_pm6(75, 51) = 2.2757799625_dp
6397 xab_pm6(75, 53) = 3.5592861176_dp
6398 xab_pm6(75, 75) = 4.4888520241_dp
6399 xab_pm6(76, 1) = 4.3938698769_dp
6400 xab_pm6(76, 6) = 0.4984099865_dp
6401 xab_pm6(76, 7) = 0.0808700025_dp
6402 xab_pm6(76, 8) = 0.1843000054_dp
6403 xab_pm6(76, 9) = 0.1400499940_dp
6404 xab_pm6(76, 11) = 8.2757501602_dp
6405 xab_pm6(76, 15) = 6.0583000183_dp
6406 xab_pm6(76, 16) = 4.1860499382_dp
6407 xab_pm6(76, 17) = 0.3279199898_dp
6408 xab_pm6(76, 19) = 2.0263199806_dp
6409 xab_pm6(76, 35) = 0.3824299872_dp
6410 xab_pm6(76, 53) = 2.1991899014_dp
6411 xab_pm6(76, 76) = 0.8304399848_dp
6412 xab_pm6(77, 1) = 0.0580470003_dp
6413 xab_pm6(77, 6) = 0.1150470003_dp
6414 xab_pm6(77, 7) = 8.5186395645_dp
6415 xab_pm6(77, 8) = 9.6254024506_dp
6416 xab_pm6(77, 9) = 1.4996390343_dp
6417 xab_pm6(77, 11) = 8.2758302689_dp
6418 xab_pm6(77, 15) = 6.2846698761_dp
6419 xab_pm6(77, 16) = 4.1357321739_dp
6420 xab_pm6(77, 17) = 0.2589159906_dp
6421 xab_pm6(77, 19) = 2.0264000893_dp
6422 xab_pm6(77, 35) = 0.1718789935_dp
6423 xab_pm6(77, 53) = 1.4971480370_dp
6424 xab_pm6(77, 77) = 11.1751928329_dp
6425 xab_pm6(78, 1) = 8.9240150452_dp
6426 xab_pm6(78, 6) = 3.4934029579_dp
6427 xab_pm6(78, 7) = 0.5407299995_dp
6428 xab_pm6(78, 8) = 0.4877560139_dp
6429 xab_pm6(78, 9) = 5.6170139313_dp
6430 xab_pm6(78, 13) = 1.0569299459_dp
6431 xab_pm6(78, 14) = 0.0999900028_dp
6432 xab_pm6(78, 15) = 0.2337120026_dp
6433 xab_pm6(78, 16) = 2.2242629528_dp
6434 xab_pm6(78, 17) = 0.3410010040_dp
6435 xab_pm6(78, 35) = 0.5203610063_dp
6436 xab_pm6(78, 53) = 4.6012477875_dp
6437 xab_pm6(78, 78) = 9.0102519989_dp
6438 xab_pm6(79, 1) = 2.6052830219_dp
6439 xab_pm6(79, 6) = 21.4856338501_dp
6440 xab_pm6(79, 7) = 0.2220589966_dp
6441 xab_pm6(79, 8) = 0.0771920010_dp
6442 xab_pm6(79, 9) = 9.5943841934_dp
6443 xab_pm6(79, 13) = 1.0571399927_dp
6444 xab_pm6(79, 15) = 0.0670010000_dp
6445 xab_pm6(79, 16) = 21.6191444397_dp
6446 xab_pm6(79, 17) = 2.2577021122_dp
6447 xab_pm6(79, 35) = 0.0042369999_dp
6448 xab_pm6(79, 53) = 0.0088160001_dp
6449 xab_pm6(79, 79) = 0.0130909998_dp
6450 xab_pm6(80, 1) = 0.7993990183_dp
6451 xab_pm6(80, 6) = 0.1471280009_dp
6452 xab_pm6(80, 7) = 0.0502399988_dp
6453 xab_pm6(80, 8) = 0.2407200038_dp
6454 xab_pm6(80, 9) = 0.1138269976_dp
6455 xab_pm6(80, 14) = 3.6807401180_dp
6456 xab_pm6(80, 15) = 0.2149509937_dp
6457 xab_pm6(80, 16) = 0.3473829925_dp
6458 xab_pm6(80, 17) = 0.0536600016_dp
6459 xab_pm6(80, 22) = 2.9572000504_dp
6460 xab_pm6(80, 35) = 0.1723629981_dp
6461 xab_pm6(80, 52) = 0.2127320021_dp
6462 xab_pm6(80, 53) = 0.3420580029_dp
6463 xab_pm6(80, 80) = 0.4232760072_dp
6464 xab_pm6(81, 1) = 0.1382050067_dp
6465 xab_pm6(81, 5) = 10.5043382645_dp
6466 xab_pm6(81, 6) = 0.5828949809_dp
6467 xab_pm6(81, 7) = 0.1588120013_dp
6468 xab_pm6(81, 8) = 0.6369060278_dp
6469 xab_pm6(81, 9) = 0.2261659950_dp
6470 xab_pm6(81, 16) = 0.3034259975_dp
6471 xab_pm6(81, 17) = 0.1620370001_dp
6472 xab_pm6(81, 35) = 0.2968359888_dp
6473 xab_pm6(81, 53) = 0.4300329983_dp
6474 xab_pm6(81, 81) = 9.5351266861_dp
6475 xab_pm6(82, 1) = 0.8400959969_dp
6476 xab_pm6(82, 3) = 1.2850639820_dp
6477 xab_pm6(82, 5) = 1.1381570101_dp
6478 xab_pm6(82, 6) = 0.4046559930_dp
6479 xab_pm6(82, 7) = 0.3357869983_dp
6480 xab_pm6(82, 8) = 0.7825059891_dp
6481 xab_pm6(82, 9) = 8.3685617447_dp
6482 xab_pm6(82, 15) = 5.0331997871_dp
6483 xab_pm6(82, 16) = 0.1751500070_dp
6484 xab_pm6(82, 17) = 0.1648139954_dp
6485 xab_pm6(82, 23) = 1.0000000000_dp
6486 xab_pm6(82, 24) = 1.0291099548_dp
6487 xab_pm6(82, 30) = 1.0000000000_dp
6488 xab_pm6(82, 34) = 0.1111949980_dp
6489 xab_pm6(82, 35) = 0.1482290030_dp
6490 xab_pm6(82, 41) = 1.0000000000_dp
6491 xab_pm6(82, 42) = 5.0000000000_dp
6492 xab_pm6(82, 52) = 0.8090419769_dp
6493 xab_pm6(82, 53) = 0.2674260139_dp
6494 xab_pm6(82, 82) = 2.3623430729_dp
6495 xab_pm6(83, 1) = 1.3974620104_dp
6496 xab_pm6(83, 3) = 0.6953200102_dp
6497 xab_pm6(83, 6) = 0.5761790276_dp
6498 xab_pm6(83, 7) = 0.1527380049_dp
6499 xab_pm6(83, 8) = 0.3330419958_dp
6500 xab_pm6(83, 9) = 1.0353239775_dp
6501 xab_pm6(83, 16) = 0.6209970117_dp
6502 xab_pm6(83, 17) = 0.3268710077_dp
6503 xab_pm6(83, 34) = 0.6512079835_dp
6504 xab_pm6(83, 35) = 0.3811700046_dp
6505 xab_pm6(83, 53) = 0.8623769879_dp
6506 xab_pm6(83, 83) = 1.1682139635_dp
6507
6508 aab_pm6(1, 1) = 3.5409419537_dp
6509 aab_pm6(2, 1) = 2.9898810387_dp
6510 aab_pm6(2, 2) = 3.7835590839_dp
6511 aab_pm6(3, 1) = 2.1362650394_dp
6512 aab_pm6(3, 2) = 3.1124029160_dp
6513 aab_pm6(3, 3) = 4.7146739960_dp
6514 aab_pm6(4, 1) = 2.4754180908_dp
6515 aab_pm6(4, 2) = 3.3067018986_dp
6516 aab_pm6(4, 3) = 2.2367279530_dp
6517 aab_pm6(4, 4) = 1.4999070168_dp
6518 aab_pm6(5, 1) = 2.6152310371_dp
6519 aab_pm6(5, 2) = 3.1631400585_dp
6520 aab_pm6(5, 3) = 3.7593970299_dp
6521 aab_pm6(5, 4) = 1.8889980316_dp
6522 aab_pm6(5, 5) = 3.3186240196_dp
6523 aab_pm6(6, 1) = 1.0278060000_dp
6524 aab_pm6(6, 2) = 3.0427050591_dp
6525 aab_pm6(6, 3) = 3.2418739796_dp
6526 aab_pm6(6, 4) = 4.2128820419_dp
6527 aab_pm6(6, 5) = 2.9190070629_dp
6528 aab_pm6(6, 6) = 2.6137130260_dp
6529 aab_pm6(7, 1) = 0.9694060087_dp
6530 aab_pm6(7, 2) = 2.8143389225_dp
6531 aab_pm6(7, 3) = 2.6406230927_dp
6532 aab_pm6(7, 4) = 2.5808949471_dp
6533 aab_pm6(7, 5) = 2.4770040512_dp
6534 aab_pm6(7, 6) = 2.6861081123_dp
6535 aab_pm6(7, 7) = 2.5745019913_dp
6536 aab_pm6(8, 1) = 1.2609419823_dp
6537 aab_pm6(8, 2) = 3.6537749767_dp
6538 aab_pm6(8, 3) = 2.5844419003_dp
6539 aab_pm6(8, 4) = 3.0518670082_dp
6540 aab_pm6(8, 5) = 2.6953508854_dp
6541 aab_pm6(8, 6) = 2.8896069527_dp
6542 aab_pm6(8, 7) = 2.7842919827_dp
6543 aab_pm6(8, 8) = 2.6239979267_dp
6544 aab_pm6(9, 1) = 3.1367399693_dp
6545 aab_pm6(9, 2) = 2.8565430641_dp
6546 aab_pm6(9, 3) = 3.0439009666_dp
6547 aab_pm6(9, 4) = 3.7269229889_dp
6548 aab_pm6(9, 5) = 2.8238370419_dp
6549 aab_pm6(9, 6) = 3.0276000500_dp
6550 aab_pm6(9, 7) = 2.8566460609_dp
6551 aab_pm6(9, 8) = 3.0154440403_dp
6552 aab_pm6(9, 9) = 3.1757590771_dp
6553 aab_pm6(10, 1) = 5.9996800423_dp
6554 aab_pm6(10, 2) = 3.6777579784_dp
6555 aab_pm6(10, 3) = 2.1936659813_dp
6556 aab_pm6(10, 4) = 1.3165880442_dp
6557 aab_pm6(10, 5) = 2.7561900616_dp
6558 aab_pm6(10, 6) = 3.4411880970_dp
6559 aab_pm6(10, 7) = 4.4263701439_dp
6560 aab_pm6(10, 8) = 2.8895869255_dp
6561 aab_pm6(10, 9) = 3.6756110191_dp
6562 aab_pm6(10, 10) = 3.9745669365_dp
6563 aab_pm6(11, 1) = 0.5003259778_dp
6564 aab_pm6(11, 2) = 1.7030290365_dp
6565 aab_pm6(11, 3) = 1.2672990561_dp
6566 aab_pm6(11, 4) = 1.2554800510_dp
6567 aab_pm6(11, 5) = 1.5699609518_dp
6568 aab_pm6(11, 6) = 2.1960499287_dp
6569 aab_pm6(11, 7) = 2.4943840504_dp
6570 aab_pm6(11, 8) = 1.9814490080_dp
6571 aab_pm6(11, 9) = 2.6195509434_dp
6572 aab_pm6(11, 10) = 1.7742359638_dp
6573 aab_pm6(11, 11) = 0.4464350045_dp
6574 aab_pm6(12, 1) = 2.6515939236_dp
6575 aab_pm6(12, 2) = 2.2106029987_dp
6576 aab_pm6(12, 3) = 1.1843800545_dp
6577 aab_pm6(12, 4) = 1.5575909615_dp
6578 aab_pm6(12, 5) = 2.5274410248_dp
6579 aab_pm6(12, 6) = 3.0409460068_dp
6580 aab_pm6(12, 7) = 2.0791249275_dp
6581 aab_pm6(12, 8) = 2.2515199184_dp
6582 aab_pm6(12, 9) = 3.3622078896_dp
6583 aab_pm6(12, 10) = 2.0316760540_dp
6584 aab_pm6(12, 11) = 1.5067729950_dp
6585 aab_pm6(12, 12) = 1.0935729742_dp
6586 aab_pm6(13, 1) = 2.0259959698_dp
6587 aab_pm6(13, 2) = 2.2558300495_dp
6588 aab_pm6(13, 3) = 1.5815930367_dp
6589 aab_pm6(13, 4) = 1.9382369518_dp
6590 aab_pm6(13, 5) = 2.0595688820_dp
6591 aab_pm6(13, 6) = 2.2674400806_dp
6592 aab_pm6(13, 7) = 2.0097539425_dp
6593 aab_pm6(13, 8) = 2.4986600876_dp
6594 aab_pm6(13, 9) = 3.0842580795_dp
6595 aab_pm6(13, 10) = 2.4478690624_dp
6596 aab_pm6(13, 11) = 1.2028709650_dp
6597 aab_pm6(13, 12) = 1.9725300074_dp
6598 aab_pm6(13, 13) = 1.3877140284_dp
6599 aab_pm6(14, 1) = 1.8969500065_dp
6600 aab_pm6(14, 2) = 2.0404980183_dp
6601 aab_pm6(14, 3) = 1.7896089554_dp
6602 aab_pm6(14, 4) = 1.2631319761_dp
6603 aab_pm6(14, 5) = 1.9826530218_dp
6604 aab_pm6(14, 6) = 1.9844980240_dp
6605 aab_pm6(14, 7) = 1.8189879656_dp
6606 aab_pm6(14, 8) = 1.9235999584_dp
6607 aab_pm6(14, 9) = 2.1310279369_dp
6608 aab_pm6(14, 10) = 2.8677840233_dp
6609 aab_pm6(14, 11) = 2.0076150894_dp
6610 aab_pm6(14, 12) = 3.1397490501_dp
6611 aab_pm6(14, 13) = 1.8999999762_dp
6612 aab_pm6(14, 14) = 1.3289999962_dp
6613 aab_pm6(15, 1) = 1.9265370369_dp
6614 aab_pm6(15, 2) = 2.0931580067_dp
6615 aab_pm6(15, 3) = 1.3945440054_dp
6616 aab_pm6(15, 4) = 1.8000700474_dp
6617 aab_pm6(15, 5) = 1.9231679440_dp
6618 aab_pm6(15, 6) = 1.9946529865_dp
6619 aab_pm6(15, 7) = 2.1470420361_dp
6620 aab_pm6(15, 8) = 2.2207679749_dp
6621 aab_pm6(15, 9) = 2.2343559265_dp
6622 aab_pm6(15, 10) = 2.2190361023_dp
6623 aab_pm6(15, 11) = 1.5003199577_dp
6624 aab_pm6(15, 12) = 1.3837729692_dp
6625 aab_pm6(15, 13) = 1.9807269573_dp
6626 aab_pm6(15, 14) = 3.3134660721_dp
6627 aab_pm6(15, 15) = 1.5057920218_dp
6628 aab_pm6(16, 1) = 2.2159750462_dp
6629 aab_pm6(16, 2) = 1.9591490030_dp
6630 aab_pm6(16, 3) = 2.2942750454_dp
6631 aab_pm6(16, 4) = 2.7817358971_dp
6632 aab_pm6(16, 5) = 2.4036960602_dp
6633 aab_pm6(16, 6) = 2.2103049755_dp
6634 aab_pm6(16, 7) = 2.2899899483_dp
6635 aab_pm6(16, 8) = 2.3832890987_dp
6636 aab_pm6(16, 9) = 2.1871860027_dp
6637 aab_pm6(16, 10) = 2.7870581150_dp
6638 aab_pm6(16, 11) = 1.4008500576_dp
6639 aab_pm6(16, 12) = 1.5001629591_dp
6640 aab_pm6(16, 13) = 1.9767049551_dp
6641 aab_pm6(16, 14) = 1.8859159946_dp
6642 aab_pm6(16, 15) = 1.5953249931_dp
6643 aab_pm6(16, 16) = 1.7945560217_dp
6644 aab_pm6(17, 1) = 2.4028859138_dp
6645 aab_pm6(17, 2) = 1.6716769934_dp
6646 aab_pm6(17, 3) = 2.7830009460_dp
6647 aab_pm6(17, 4) = 2.8226759434_dp
6648 aab_pm6(17, 5) = 2.2593228817_dp
6649 aab_pm6(17, 6) = 2.1621971130_dp
6650 aab_pm6(17, 7) = 2.1721339226_dp
6651 aab_pm6(17, 8) = 2.3232359886_dp
6652 aab_pm6(17, 9) = 2.3132700920_dp
6653 aab_pm6(17, 10) = 1.7031509876_dp
6654 aab_pm6(17, 11) = 1.8164290190_dp
6655 aab_pm6(17, 12) = 2.3918058872_dp
6656 aab_pm6(17, 13) = 2.1259388924_dp
6657 aab_pm6(17, 14) = 1.6849780083_dp
6658 aab_pm6(17, 15) = 1.4683059454_dp
6659 aab_pm6(17, 16) = 1.7154350281_dp
6660 aab_pm6(17, 17) = 1.8232389688_dp
6661 aab_pm6(18, 1) = 4.0561671257_dp
6662 aab_pm6(18, 2) = 2.7165620327_dp
6663 aab_pm6(18, 3) = 3.1228950024_dp
6664 aab_pm6(18, 4) = 3.0440070629_dp
6665 aab_pm6(18, 5) = 2.4154710770_dp
6666 aab_pm6(18, 6) = 1.4713089466_dp
6667 aab_pm6(18, 7) = 2.3268051147_dp
6668 aab_pm6(18, 8) = 2.2406730652_dp
6669 aab_pm6(18, 9) = 3.9206581116_dp
6670 aab_pm6(18, 10) = 2.9637470245_dp
6671 aab_pm6(18, 11) = 2.1676769257_dp
6672 aab_pm6(18, 12) = 2.0926640034_dp
6673 aab_pm6(18, 13) = 2.6451649666_dp
6674 aab_pm6(18, 14) = 1.7803499699_dp
6675 aab_pm6(18, 15) = 4.3725161552_dp
6676 aab_pm6(18, 16) = 2.0493979454_dp
6677 aab_pm6(18, 17) = 2.5544490814_dp
6678 aab_pm6(18, 18) = 2.3064320087_dp
6679 aab_pm6(19, 1) = 0.6481729746_dp
6680 aab_pm6(19, 2) = 1.4185010195_dp
6681 aab_pm6(19, 3) = 1.0364869833_dp
6682 aab_pm6(19, 4) = 1.9318879843_dp
6683 aab_pm6(19, 5) = 2.0317680836_dp
6684 aab_pm6(19, 6) = 2.2417569160_dp
6685 aab_pm6(19, 7) = 2.3258590698_dp
6686 aab_pm6(19, 8) = 1.5085710287_dp
6687 aab_pm6(19, 9) = 3.1828169823_dp
6688 aab_pm6(19, 10) = 1.1380209923_dp
6689 aab_pm6(19, 11) = 0.8843070269_dp
6690 aab_pm6(19, 12) = 0.8848099709_dp
6691 aab_pm6(19, 13) = 1.9760760069_dp
6692 aab_pm6(19, 14) = 1.6759300232_dp
6693 aab_pm6(19, 15) = 1.4437379837_dp
6694 aab_pm6(19, 16) = 2.5121560097_dp
6695 aab_pm6(19, 17) = 1.6221630573_dp
6696 aab_pm6(19, 18) = 2.3028030396_dp
6697 aab_pm6(19, 19) = 1.4355139732_dp
6698 aab_pm6(20, 1) = 2.1418590546_dp
6699 aab_pm6(20, 2) = 1.7198469639_dp
6700 aab_pm6(20, 5) = 1.7000099421_dp
6701 aab_pm6(20, 6) = 1.0353050232_dp
6702 aab_pm6(20, 7) = 2.3866000175_dp
6703 aab_pm6(20, 8) = 3.2638969421_dp
6704 aab_pm6(20, 9) = 2.6450529099_dp
6705 aab_pm6(20, 10) = 0.9545300007_dp
6706 aab_pm6(20, 11) = 3.1071040630_dp
6707 aab_pm6(20, 12) = 2.2997999191_dp
6708 aab_pm6(20, 13) = 1.6125650406_dp
6709 aab_pm6(20, 14) = 1.2187880278_dp
6710 aab_pm6(20, 15) = 1.0241420269_dp
6711 aab_pm6(20, 16) = 0.9581710100_dp
6712 aab_pm6(20, 17) = 2.3833909035_dp
6713 aab_pm6(20, 18) = 1.0348809958_dp
6714 aab_pm6(20, 19) = 1.1191999912_dp
6715 aab_pm6(20, 20) = 1.8896739483_dp
6716 aab_pm6(21, 1) = 1.1794849634_dp
6717 aab_pm6(21, 6) = 2.6304900646_dp
6718 aab_pm6(21, 7) = 2.2700040340_dp
6719 aab_pm6(21, 8) = 2.2565159798_dp
6720 aab_pm6(21, 9) = 3.1079850197_dp
6721 aab_pm6(21, 13) = 1.0035500526_dp
6722 aab_pm6(21, 14) = 2.0168700218_dp
6723 aab_pm6(21, 15) = 0.8681650162_dp
6724 aab_pm6(21, 16) = 0.4229390025_dp
6725 aab_pm6(21, 17) = 2.1414740086_dp
6726 aab_pm6(21, 21) = 1.1328380108_dp
6727 aab_pm6(22, 1) = 0.8326690197_dp
6728 aab_pm6(22, 5) = 1.6287100315_dp
6729 aab_pm6(22, 6) = 1.5979729891_dp
6730 aab_pm6(22, 7) = 1.6786860228_dp
6731 aab_pm6(22, 8) = 1.7891180515_dp
6732 aab_pm6(22, 9) = 2.3070869446_dp
6733 aab_pm6(22, 12) = 1.9113399982_dp
6734 aab_pm6(22, 13) = 1.3694859743_dp
6735 aab_pm6(22, 14) = 2.8560380936_dp
6736 aab_pm6(22, 15) = 2.1519289017_dp
6737 aab_pm6(22, 16) = 1.8464390039_dp
6738 aab_pm6(22, 17) = 1.4610340595_dp
6739 aab_pm6(22, 20) = 2.0000000000_dp
6740 aab_pm6(22, 22) = 2.6485970020_dp
6741 aab_pm6(23, 1) = 1.2801330090_dp
6742 aab_pm6(23, 6) = 2.7898550034_dp
6743 aab_pm6(23, 7) = 1.6075400114_dp
6744 aab_pm6(23, 8) = 1.6239730120_dp
6745 aab_pm6(23, 9) = 1.8251600266_dp
6746 aab_pm6(23, 11) = 2.5510098934_dp
6747 aab_pm6(23, 15) = 2.5491540432_dp
6748 aab_pm6(23, 16) = 2.7041239738_dp
6749 aab_pm6(23, 17) = 1.6885290146_dp
6750 aab_pm6(23, 19) = 4.5213599205_dp
6751 aab_pm6(23, 23) = 4.8323907852_dp
6752 aab_pm6(24, 1) = 0.8826609850_dp
6753 aab_pm6(24, 6) = 3.6567540169_dp
6754 aab_pm6(24, 7) = 3.0291860104_dp
6755 aab_pm6(24, 8) = 2.5000000000_dp
6756 aab_pm6(24, 9) = 2.7165210247_dp
6757 aab_pm6(24, 11) = 2.2950561047_dp
6758 aab_pm6(24, 14) = 1.8607599735_dp
6759 aab_pm6(24, 15) = 1.6953829527_dp
6760 aab_pm6(24, 16) = 2.2609779835_dp
6761 aab_pm6(24, 17) = 2.1526179314_dp
6762 aab_pm6(24, 19) = 2.0000000000_dp
6763 aab_pm6(24, 24) = 4.6554188728_dp
6764 aab_pm6(25, 1) = 2.3099400997_dp
6765 aab_pm6(25, 6) = 3.0007500648_dp
6766 aab_pm6(25, 7) = 2.9214699268_dp
6767 aab_pm6(25, 8) = 2.5775399208_dp
6768 aab_pm6(25, 9) = 2.7919499874_dp
6769 aab_pm6(25, 13) = 1.7683600187_dp
6770 aab_pm6(25, 14) = 1.9379589558_dp
6771 aab_pm6(25, 15) = 1.9470200539_dp
6772 aab_pm6(25, 16) = 2.4825100899_dp
6773 aab_pm6(25, 17) = 1.6570099592_dp
6774 aab_pm6(25, 20) = 1.4914400578_dp
6775 aab_pm6(25, 25) = 2.6654200554_dp
6776 aab_pm6(26, 1) = 0.8544880152_dp
6777 aab_pm6(26, 6) = 3.9913430214_dp
6778 aab_pm6(26, 7) = 2.5004858971_dp
6779 aab_pm6(26, 8) = 1.7263129950_dp
6780 aab_pm6(26, 9) = 4.2947068214_dp
6781 aab_pm6(26, 15) = 2.5675339699_dp
6782 aab_pm6(26, 16) = 0.9889910221_dp
6783 aab_pm6(26, 17) = 1.2297929525_dp
6784 aab_pm6(26, 19) = 2.0000000000_dp
6785 aab_pm6(26, 26) = 2.7207849026_dp
6786 aab_pm6(27, 1) = 2.9665179253_dp
6787 aab_pm6(27, 6) = 3.7162330151_dp
6788 aab_pm6(27, 7) = 3.6186380386_dp
6789 aab_pm6(27, 8) = 3.7269110680_dp
6790 aab_pm6(27, 9) = 3.9563469887_dp
6791 aab_pm6(27, 14) = 2.4698050022_dp
6792 aab_pm6(27, 15) = 1.1525050402_dp
6793 aab_pm6(27, 16) = 2.4292550087_dp
6794 aab_pm6(27, 17) = 3.2174971104_dp
6795 aab_pm6(27, 27) = 3.2881660461_dp
6796 aab_pm6(28, 1) = 2.6352798939_dp
6797 aab_pm6(28, 6) = 4.2855129242_dp
6798 aab_pm6(28, 7) = 3.8452150822_dp
6799 aab_pm6(28, 8) = 2.9372320175_dp
6800 aab_pm6(28, 9) = 3.4402410984_dp
6801 aab_pm6(28, 14) = 2.0688810349_dp
6802 aab_pm6(28, 15) = 3.2602829933_dp
6803 aab_pm6(28, 16) = 2.0027520657_dp
6804 aab_pm6(28, 17) = 2.2005119324_dp
6805 aab_pm6(28, 28) = 1.0979599953_dp
6806 aab_pm6(29, 1) = 2.3353590965_dp
6807 aab_pm6(29, 6) = 4.6387729645_dp
6808 aab_pm6(29, 7) = 4.2143368721_dp
6809 aab_pm6(29, 8) = 3.9599509239_dp
6810 aab_pm6(29, 9) = 4.4788317680_dp
6811 aab_pm6(29, 15) = 0.2106399983_dp
6812 aab_pm6(29, 16) = 0.2731119990_dp
6813 aab_pm6(29, 17) = 2.7765309811_dp
6814 aab_pm6(29, 29) = 3.6168460846_dp
6815 aab_pm6(30, 1) = 1.9878909588_dp
6816 aab_pm6(30, 6) = 1.8023270369_dp
6817 aab_pm6(30, 7) = 1.8445789814_dp
6818 aab_pm6(30, 8) = 2.3350539207_dp
6819 aab_pm6(30, 9) = 2.4100210667_dp
6820 aab_pm6(30, 14) = 1.8320579529_dp
6821 aab_pm6(30, 15) = 1.2204799652_dp
6822 aab_pm6(30, 16) = 1.4550000429_dp
6823 aab_pm6(30, 17) = 1.6251759529_dp
6824 aab_pm6(30, 20) = 1.1191799641_dp
6825 aab_pm6(30, 30) = 0.9290000200_dp
6826 aab_pm6(31, 1) = 1.8473500013_dp
6827 aab_pm6(31, 6) = 2.3254098892_dp
6828 aab_pm6(31, 7) = 2.1218199730_dp
6829 aab_pm6(31, 8) = 2.3483469486_dp
6830 aab_pm6(31, 9) = 2.6798689365_dp
6831 aab_pm6(31, 14) = 1.9137799740_dp
6832 aab_pm6(31, 15) = 2.9796500206_dp
6833 aab_pm6(31, 16) = 2.2321081161_dp
6834 aab_pm6(31, 17) = 2.0247099400_dp
6835 aab_pm6(31, 31) = 1.3346430063_dp
6836 aab_pm6(32, 1) = 2.2067930698_dp
6837 aab_pm6(32, 6) = 2.2574689388_dp
6838 aab_pm6(32, 7) = 1.9882260561_dp
6839 aab_pm6(32, 8) = 2.1394131184_dp
6840 aab_pm6(32, 9) = 2.3847770691_dp
6841 aab_pm6(32, 14) = 0.2997210026_dp
6842 aab_pm6(32, 15) = 2.4692909718_dp
6843 aab_pm6(32, 16) = 2.0245881081_dp
6844 aab_pm6(32, 17) = 1.7712279558_dp
6845 aab_pm6(32, 25) = 2.3828339577_dp
6846 aab_pm6(32, 27) = 2.8526101112_dp
6847 aab_pm6(32, 32) = 2.0190000534_dp
6848 aab_pm6(33, 1) = 1.9935270548_dp
6849 aab_pm6(33, 6) = 1.8550690413_dp
6850 aab_pm6(33, 7) = 1.4965430498_dp
6851 aab_pm6(33, 8) = 2.0039501190_dp
6852 aab_pm6(33, 9) = 2.0125830173_dp
6853 aab_pm6(33, 13) = 1.1527860165_dp
6854 aab_pm6(33, 14) = 1.9155999422_dp
6855 aab_pm6(33, 16) = 1.9543679953_dp
6856 aab_pm6(33, 17) = 1.6910699606_dp
6857 aab_pm6(33, 22) = 1.9329110384_dp
6858 aab_pm6(33, 27) = 3.3681399822_dp
6859 aab_pm6(33, 30) = 1.4591300488_dp
6860 aab_pm6(33, 31) = 1.7309770584_dp
6861 aab_pm6(33, 33) = 1.5882639885_dp
6862 aab_pm6(34, 1) = 2.0350680351_dp
6863 aab_pm6(34, 6) = 2.3871181011_dp
6864 aab_pm6(34, 7) = 1.9377640486_dp
6865 aab_pm6(34, 8) = 2.4842629433_dp
6866 aab_pm6(34, 9) = 2.3021800518_dp
6867 aab_pm6(34, 14) = 1.5298169851_dp
6868 aab_pm6(34, 15) = 1.0481829643_dp
6869 aab_pm6(34, 16) = 1.4796060324_dp
6870 aab_pm6(34, 17) = 2.1288609505_dp
6871 aab_pm6(34, 25) = 2.6480379105_dp
6872 aab_pm6(34, 27) = 2.5234498978_dp
6873 aab_pm6(34, 30) = 1.1862419844_dp
6874 aab_pm6(34, 32) = 2.6690568924_dp
6875 aab_pm6(34, 33) = 1.6652799845_dp
6876 aab_pm6(34, 34) = 1.7958940268_dp
6877 aab_pm6(35, 1) = 2.1928029060_dp
6878 aab_pm6(35, 2) = 2.1282749176_dp
6879 aab_pm6(35, 3) = 2.0744409561_dp
6880 aab_pm6(35, 4) = 2.3671460152_dp
6881 aab_pm6(35, 5) = 2.3078899384_dp
6882 aab_pm6(35, 6) = 2.0150859356_dp
6883 aab_pm6(35, 7) = 4.2249011993_dp
6884 aab_pm6(35, 8) = 2.2830460072_dp
6885 aab_pm6(35, 9) = 2.0317649841_dp
6886 aab_pm6(35, 10) = 2.4641718864_dp
6887 aab_pm6(35, 11) = 1.6222180128_dp
6888 aab_pm6(35, 12) = 2.1956970692_dp
6889 aab_pm6(35, 13) = 1.8941409588_dp
6890 aab_pm6(35, 14) = 1.5708249807_dp
6891 aab_pm6(35, 15) = 1.4021389484_dp
6892 aab_pm6(35, 16) = 1.5098739862_dp
6893 aab_pm6(35, 17) = 1.7103309631_dp
6894 aab_pm6(35, 18) = 2.4508008957_dp
6895 aab_pm6(35, 19) = 1.6160930395_dp
6896 aab_pm6(35, 20) = 2.0784049034_dp
6897 aab_pm6(35, 21) = 1.7934859991_dp
6898 aab_pm6(35, 22) = 1.6748470068_dp
6899 aab_pm6(35, 23) = 1.9029040337_dp
6900 aab_pm6(35, 24) = 1.5660279989_dp
6901 aab_pm6(35, 25) = 2.2838199139_dp
6902 aab_pm6(35, 26) = 3.6417820454_dp
6903 aab_pm6(35, 27) = 2.6326880455_dp
6904 aab_pm6(35, 28) = 2.7721359730_dp
6905 aab_pm6(35, 29) = 5.8264069557_dp
6906 aab_pm6(35, 30) = 1.4161200523_dp
6907 aab_pm6(35, 31) = 1.8191050291_dp
6908 aab_pm6(35, 32) = 1.6023659706_dp
6909 aab_pm6(35, 33) = 1.5201699734_dp
6910 aab_pm6(35, 34) = 1.4837130308_dp
6911 aab_pm6(35, 35) = 1.7581460476_dp
6912 aab_pm6(36, 1) = 3.7704529762_dp
6913 aab_pm6(36, 2) = 1.9969429970_dp
6914 aab_pm6(36, 3) = 3.3145620823_dp
6915 aab_pm6(36, 4) = 3.2530479431_dp
6916 aab_pm6(36, 5) = 2.3631689548_dp
6917 aab_pm6(36, 6) = 2.0767381191_dp
6918 aab_pm6(36, 7) = 1.6440520287_dp
6919 aab_pm6(36, 8) = 0.2922999859_dp
6920 aab_pm6(36, 9) = 3.4523210526_dp
6921 aab_pm6(36, 10) = 2.8136789799_dp
6922 aab_pm6(36, 11) = 2.4805979729_dp
6923 aab_pm6(36, 12) = 1.3914870024_dp
6924 aab_pm6(36, 13) = 2.4671308994_dp
6925 aab_pm6(36, 14) = 1.7640999556_dp
6926 aab_pm6(36, 17) = 1.8849740028_dp
6927 aab_pm6(36, 18) = 1.9951250553_dp
6928 aab_pm6(36, 19) = 2.1824870110_dp
6929 aab_pm6(36, 20) = 1.3051970005_dp
6930 aab_pm6(36, 35) = 1.5290060043_dp
6931 aab_pm6(36, 36) = 1.1353189945_dp
6932 aab_pm6(37, 1) = 2.4435560703_dp
6933 aab_pm6(37, 2) = 1.2707409859_dp
6934 aab_pm6(37, 5) = 5.5322389603_dp
6935 aab_pm6(37, 6) = 2.7658300400_dp
6936 aab_pm6(37, 7) = 0.7610470057_dp
6937 aab_pm6(37, 8) = 1.3349080086_dp
6938 aab_pm6(37, 9) = 3.6381220818_dp
6939 aab_pm6(37, 10) = 2.2675909996_dp
6940 aab_pm6(37, 13) = 0.7987740040_dp
6941 aab_pm6(37, 16) = 1.3031840324_dp
6942 aab_pm6(37, 17) = 2.2744109631_dp
6943 aab_pm6(37, 18) = 2.5109770298_dp
6944 aab_pm6(37, 35) = 1.7977659702_dp
6945 aab_pm6(37, 36) = 2.2687530518_dp
6946 aab_pm6(37, 37) = 1.1808179617_dp
6947 aab_pm6(38, 1) = 2.1059141159_dp
6948 aab_pm6(38, 6) = 1.9866880178_dp
6949 aab_pm6(38, 7) = 2.1836290359_dp
6950 aab_pm6(38, 8) = 2.1383988857_dp
6951 aab_pm6(38, 9) = 3.0506660938_dp
6952 aab_pm6(38, 14) = 2.9697799683_dp
6953 aab_pm6(38, 15) = 2.7891499996_dp
6954 aab_pm6(38, 16) = 1.5981060266_dp
6955 aab_pm6(38, 17) = 1.8541899920_dp
6956 aab_pm6(38, 22) = 2.8800299168_dp
6957 aab_pm6(38, 35) = 1.5243159533_dp
6958 aab_pm6(38, 38) = 1.0000400543_dp
6959 aab_pm6(39, 1) = 1.1890530586_dp
6960 aab_pm6(39, 6) = 1.3360940218_dp
6961 aab_pm6(39, 7) = 1.7787959576_dp
6962 aab_pm6(39, 8) = 1.8510299921_dp
6963 aab_pm6(39, 9) = 2.6480460167_dp
6964 aab_pm6(39, 13) = 1.0034999847_dp
6965 aab_pm6(39, 14) = 2.0168199539_dp
6966 aab_pm6(39, 15) = 0.9544500113_dp
6967 aab_pm6(39, 16) = 0.9716879725_dp
6968 aab_pm6(39, 17) = 1.6301519871_dp
6969 aab_pm6(39, 35) = 1.4012080431_dp
6970 aab_pm6(39, 39) = 1.0126810074_dp
6971 aab_pm6(40, 1) = 1.3797030449_dp
6972 aab_pm6(40, 6) = 2.0294270515_dp
6973 aab_pm6(40, 7) = 1.7070829868_dp
6974 aab_pm6(40, 8) = 1.7095700502_dp
6975 aab_pm6(40, 9) = 1.9009250402_dp
6976 aab_pm6(40, 13) = 1.2706199884_dp
6977 aab_pm6(40, 14) = 1.7508330345_dp
6978 aab_pm6(40, 15) = 1.0918580294_dp
6979 aab_pm6(40, 16) = 2.1297609806_dp
6980 aab_pm6(40, 17) = 1.3288350105_dp
6981 aab_pm6(40, 35) = 1.4468679428_dp
6982 aab_pm6(40, 40) = 3.8659679890_dp
6983 aab_pm6(41, 1) = 2.5059120655_dp
6984 aab_pm6(41, 6) = 2.6210119724_dp
6985 aab_pm6(41, 7) = 2.0238630772_dp
6986 aab_pm6(41, 8) = 2.0494890213_dp
6987 aab_pm6(41, 9) = 3.0031569004_dp
6988 aab_pm6(41, 11) = 2.5510098934_dp
6989 aab_pm6(41, 15) = 2.2216079235_dp
6990 aab_pm6(41, 16) = 2.2494819164_dp
6991 aab_pm6(41, 17) = 2.2152750492_dp
6992 aab_pm6(41, 19) = 4.5213599205_dp
6993 aab_pm6(41, 35) = 2.0066781044_dp
6994 aab_pm6(41, 41) = 1.7279410362_dp
6995 aab_pm6(42, 1) = 2.0357480049_dp
6996 aab_pm6(42, 6) = 2.1986720562_dp
6997 aab_pm6(42, 7) = 1.8694750071_dp
6998 aab_pm6(42, 8) = 1.7554240227_dp
6999 aab_pm6(42, 9) = 2.2025930882_dp
7000 aab_pm6(42, 11) = 2.4407699108_dp
7001 aab_pm6(42, 15) = 1.8504409790_dp
7002 aab_pm6(42, 16) = 1.9396580458_dp
7003 aab_pm6(42, 17) = 1.7833620310_dp
7004 aab_pm6(42, 19) = 3.9394199848_dp
7005 aab_pm6(42, 24) = 2.6746160984_dp
7006 aab_pm6(42, 35) = 1.2833340168_dp
7007 aab_pm6(42, 42) = 2.0342540741_dp
7008 aab_pm6(43, 1) = 2.8303449154_dp
7009 aab_pm6(43, 6) = 3.1983261108_dp
7010 aab_pm6(43, 7) = 2.3154170513_dp
7011 aab_pm6(43, 8) = 2.4051899910_dp
7012 aab_pm6(43, 9) = 3.6048150063_dp
7013 aab_pm6(43, 16) = 2.4634010792_dp
7014 aab_pm6(43, 17) = 2.5720429420_dp
7015 aab_pm6(43, 32) = 2.8528199196_dp
7016 aab_pm6(43, 34) = 2.5236599445_dp
7017 aab_pm6(43, 35) = 2.8282639980_dp
7018 aab_pm6(44, 1) = 2.8928990364_dp
7019 aab_pm6(44, 6) = 2.7848329544_dp
7020 aab_pm6(44, 7) = 3.0555040836_dp
7021 aab_pm6(44, 8) = 3.1349399090_dp
7022 aab_pm6(44, 9) = 3.8787109852_dp
7023 aab_pm6(44, 14) = 2.7759099007_dp
7024 aab_pm6(44, 15) = 0.2989160120_dp
7025 aab_pm6(44, 16) = 2.5080759525_dp
7026 aab_pm6(44, 17) = 1.7598830462_dp
7027 aab_pm6(44, 32) = 2.8523199558_dp
7028 aab_pm6(44, 34) = 2.5231599808_dp
7029 aab_pm6(44, 35) = 2.5847349167_dp
7030 aab_pm6(44, 44) = 0.5720559955_dp
7031 aab_pm6(45, 1) = 3.1041650772_dp
7032 aab_pm6(45, 6) = 3.4159910679_dp
7033 aab_pm6(45, 7) = 3.5854620934_dp
7034 aab_pm6(45, 8) = 3.9278299809_dp
7035 aab_pm6(45, 9) = 4.0516538620_dp
7036 aab_pm6(45, 14) = 2.7764899731_dp
7037 aab_pm6(45, 15) = 2.3346068859_dp
7038 aab_pm6(45, 16) = 3.1540060043_dp
7039 aab_pm6(45, 17) = 3.3001298904_dp
7040 aab_pm6(45, 32) = 2.8529000282_dp
7041 aab_pm6(45, 34) = 2.5237400532_dp
7042 aab_pm6(45, 35) = 2.9280819893_dp
7043 aab_pm6(45, 45) = 2.4973280430_dp
7044 aab_pm6(46, 1) = 2.1837608814_dp
7045 aab_pm6(46, 6) = 4.7771921158_dp
7046 aab_pm6(46, 7) = 2.3280460835_dp
7047 aab_pm6(46, 8) = 2.1548669338_dp
7048 aab_pm6(46, 9) = 4.2373118401_dp
7049 aab_pm6(46, 13) = 1.5727200508_dp
7050 aab_pm6(46, 14) = 2.9481999874_dp
7051 aab_pm6(46, 15) = 0.8036299944_dp
7052 aab_pm6(46, 16) = 2.1778008938_dp
7053 aab_pm6(46, 17) = 3.8712430000_dp
7054 aab_pm6(46, 35) = 5.9948787689_dp
7055 aab_pm6(46, 46) = 1.0643750429_dp
7056 aab_pm6(47, 1) = 2.8959360123_dp
7057 aab_pm6(47, 6) = 4.4043359756_dp
7058 aab_pm6(47, 7) = 4.6598711014_dp
7059 aab_pm6(47, 8) = 1.8938740492_dp
7060 aab_pm6(47, 9) = 4.6284232140_dp
7061 aab_pm6(47, 13) = 1.9287999868_dp
7062 aab_pm6(47, 15) = 6.0000061989_dp
7063 aab_pm6(47, 16) = 3.6531209946_dp
7064 aab_pm6(47, 17) = 4.4411759377_dp
7065 aab_pm6(47, 35) = 3.6774909496_dp
7066 aab_pm6(47, 47) = 2.1276450157_dp
7067 aab_pm6(48, 1) = 2.6287479401_dp
7068 aab_pm6(48, 6) = 1.4256780148_dp
7069 aab_pm6(48, 7) = 0.9704229832_dp
7070 aab_pm6(48, 8) = 1.6966730356_dp
7071 aab_pm6(48, 9) = 2.3121349812_dp
7072 aab_pm6(48, 14) = 1.3712249994_dp
7073 aab_pm6(48, 16) = 1.1822019815_dp
7074 aab_pm6(48, 17) = 0.9435470104_dp
7075 aab_pm6(48, 35) = 1.0014510155_dp
7076 aab_pm6(48, 48) = 1.5640439987_dp
7077 aab_pm6(49, 1) = 3.0641438961_dp
7078 aab_pm6(49, 6) = 2.1892719269_dp
7079 aab_pm6(49, 7) = 2.4698679447_dp
7080 aab_pm6(49, 8) = 2.6620950699_dp
7081 aab_pm6(49, 9) = 2.9487969875_dp
7082 aab_pm6(49, 16) = 2.5421309471_dp
7083 aab_pm6(49, 17) = 2.2334051132_dp
7084 aab_pm6(49, 31) = 1.6288700104_dp
7085 aab_pm6(49, 33) = 2.2995519638_dp
7086 aab_pm6(49, 34) = 1.9065719843_dp
7087 aab_pm6(49, 35) = 2.2579569817_dp
7088 aab_pm6(49, 49) = 2.0732409954_dp
7089 aab_pm6(50, 1) = 2.6489100456_dp
7090 aab_pm6(50, 6) = 2.4405379295_dp
7091 aab_pm6(50, 7) = 2.0855889320_dp
7092 aab_pm6(50, 8) = 2.7272601128_dp
7093 aab_pm6(50, 9) = 3.7242860794_dp
7094 aab_pm6(50, 16) = 2.1315419674_dp
7095 aab_pm6(50, 17) = 1.7715220451_dp
7096 aab_pm6(50, 32) = 2.5246329308_dp
7097 aab_pm6(50, 34) = 2.1273770332_dp
7098 aab_pm6(50, 35) = 1.5350890160_dp
7099 aab_pm6(50, 50) = 0.9210000038_dp
7100 aab_pm6(51, 1) = 1.5712720156_dp
7101 aab_pm6(51, 6) = 1.6962059736_dp
7102 aab_pm6(51, 7) = 0.6761149764_dp
7103 aab_pm6(51, 8) = 1.8463840485_dp
7104 aab_pm6(51, 9) = 2.1829218864_dp
7105 aab_pm6(51, 13) = 1.4226410389_dp
7106 aab_pm6(51, 14) = 2.6865899563_dp
7107 aab_pm6(51, 16) = 1.4188369513_dp
7108 aab_pm6(51, 17) = 1.1172870398_dp
7109 aab_pm6(51, 25) = 2.4003200531_dp
7110 aab_pm6(51, 27) = 2.2046298981_dp
7111 aab_pm6(51, 35) = 1.0639159679_dp
7112 aab_pm6(51, 43) = 2.2048499584_dp
7113 aab_pm6(51, 44) = 2.2043499947_dp
7114 aab_pm6(51, 45) = 2.2049300671_dp
7115 aab_pm6(51, 49) = 2.1419329643_dp
7116 aab_pm6(51, 51) = 1.3485349417_dp
7117 aab_pm6(52, 1) = 2.0391299725_dp
7118 aab_pm6(52, 6) = 1.9928159714_dp
7119 aab_pm6(52, 7) = 1.7222690582_dp
7120 aab_pm6(52, 8) = 1.8530639410_dp
7121 aab_pm6(52, 9) = 1.9985760450_dp
7122 aab_pm6(52, 13) = 1.3875410557_dp
7123 aab_pm6(52, 15) = 1.4537179470_dp
7124 aab_pm6(52, 16) = 1.8301700354_dp
7125 aab_pm6(52, 17) = 1.3002599478_dp
7126 aab_pm6(52, 30) = 1.2189290524_dp
7127 aab_pm6(52, 32) = 2.3423719406_dp
7128 aab_pm6(52, 33) = 1.1892529726_dp
7129 aab_pm6(52, 34) = 1.5660079718_dp
7130 aab_pm6(52, 35) = 1.2509399652_dp
7131 aab_pm6(52, 48) = 1.3072619438_dp
7132 aab_pm6(52, 49) = 1.5409879684_dp
7133 aab_pm6(52, 50) = 1.7639410496_dp
7134 aab_pm6(52, 52) = 1.1649780273_dp
7135 aab_pm6(53, 1) = 2.1399130821_dp
7136 aab_pm6(53, 2) = 2.1729838848_dp
7137 aab_pm6(53, 3) = 2.1212511063_dp
7138 aab_pm6(53, 4) = 2.2880229950_dp
7139 aab_pm6(53, 5) = 2.6676049232_dp
7140 aab_pm6(53, 6) = 2.0687100887_dp
7141 aab_pm6(53, 7) = 1.6775180101_dp
7142 aab_pm6(53, 8) = 2.2889189720_dp
7143 aab_pm6(53, 9) = 2.2035799026_dp
7144 aab_pm6(53, 10) = 2.4144148827_dp
7145 aab_pm6(53, 11) = 1.4030900002_dp
7146 aab_pm6(53, 12) = 2.0451369286_dp
7147 aab_pm6(53, 13) = 1.8160680532_dp
7148 aab_pm6(53, 14) = 1.5595790148_dp
7149 aab_pm6(53, 15) = 2.1315929890_dp
7150 aab_pm6(53, 16) = 1.8551100492_dp
7151 aab_pm6(53, 17) = 1.5741610527_dp
7152 aab_pm6(53, 18) = 1.5765869617_dp
7153 aab_pm6(53, 19) = 1.5397139788_dp
7154 aab_pm6(53, 20) = 2.1964900494_dp
7155 aab_pm6(53, 21) = 1.8148839474_dp
7156 aab_pm6(53, 22) = 1.9334690571_dp
7157 aab_pm6(53, 23) = 2.6835200787_dp
7158 aab_pm6(53, 24) = 2.6342239380_dp
7159 aab_pm6(53, 25) = 2.2665998936_dp
7160 aab_pm6(53, 26) = 1.9128290415_dp
7161 aab_pm6(53, 27) = 3.2352039814_dp
7162 aab_pm6(53, 28) = 1.0853430033_dp
7163 aab_pm6(53, 29) = 0.8343049884_dp
7164 aab_pm6(53, 30) = 1.3947620392_dp
7165 aab_pm6(53, 31) = 1.6717289686_dp
7166 aab_pm6(53, 32) = 1.8174250126_dp
7167 aab_pm6(53, 33) = 1.2452620268_dp
7168 aab_pm6(53, 35) = 1.5793759823_dp
7169 aab_pm6(53, 36) = 1.2385740280_dp
7170 aab_pm6(53, 37) = 1.4326750040_dp
7171 aab_pm6(53, 38) = 1.2620420456_dp
7172 aab_pm6(53, 39) = 1.2791099548_dp
7173 aab_pm6(53, 40) = 1.9951820374_dp
7174 aab_pm6(53, 41) = 1.9672509432_dp
7175 aab_pm6(53, 42) = 0.9484609962_dp
7176 aab_pm6(53, 43) = 1.2923120260_dp
7177 aab_pm6(53, 44) = 3.9532029629_dp
7178 aab_pm6(53, 45) = 3.7081699371_dp
7179 aab_pm6(53, 46) = 5.1445441246_dp
7180 aab_pm6(53, 47) = 2.5931611061_dp
7181 aab_pm6(53, 48) = 0.9962379932_dp
7182 aab_pm6(53, 49) = 2.3517580032_dp
7183 aab_pm6(53, 50) = 1.8556330204_dp
7184 aab_pm6(53, 51) = 1.1553150415_dp
7185 aab_pm6(53, 52) = 1.4939509630_dp
7186 aab_pm6(53, 53) = 1.5199249983_dp
7187 aab_pm6(54, 1) = 1.3568609953_dp
7188 aab_pm6(54, 2) = 2.4978320599_dp
7189 aab_pm6(54, 3) = 2.4668951035_dp
7190 aab_pm6(54, 4) = 6.0000028610_dp
7191 aab_pm6(54, 5) = 5.0519571304_dp
7192 aab_pm6(54, 6) = 1.7044399977_dp
7193 aab_pm6(54, 7) = 1.9329520464_dp
7194 aab_pm6(54, 8) = 0.8392329812_dp
7195 aab_pm6(54, 9) = 1.1288119555_dp
7196 aab_pm6(54, 10) = 1.3302019835_dp
7197 aab_pm6(54, 11) = 2.1030030251_dp
7198 aab_pm6(54, 12) = 2.6984140873_dp
7199 aab_pm6(54, 13) = 2.4120390415_dp
7200 aab_pm6(54, 14) = 3.0870599747_dp
7201 aab_pm6(54, 17) = 1.5463960171_dp
7202 aab_pm6(54, 18) = 0.5915200114_dp
7203 aab_pm6(54, 19) = 1.1712499857_dp
7204 aab_pm6(54, 20) = 1.5106530190_dp
7205 aab_pm6(54, 35) = 1.4396179914_dp
7206 aab_pm6(54, 36) = 0.5515609980_dp
7207 aab_pm6(54, 37) = 1.0878230333_dp
7208 aab_pm6(54, 53) = 0.7991549969_dp
7209 aab_pm6(54, 54) = 1.2447619438_dp
7210 aab_pm6(55, 1) = 0.2648819983_dp
7211 aab_pm6(55, 5) = 1.4871100187_dp
7212 aab_pm6(55, 6) = 2.1471040249_dp
7213 aab_pm6(55, 7) = 2.4465320110_dp
7214 aab_pm6(55, 8) = 2.0851390362_dp
7215 aab_pm6(55, 9) = 2.8341000080_dp
7216 aab_pm6(55, 15) = 2.9249529839_dp
7217 aab_pm6(55, 16) = 0.2894119918_dp
7218 aab_pm6(55, 17) = 1.6736630201_dp
7219 aab_pm6(55, 35) = 1.1671890020_dp
7220 aab_pm6(55, 53) = 0.9195619822_dp
7221 aab_pm6(55, 55) = 1.1708430052_dp
7222 aab_pm6(56, 1) = 6.0001349449_dp
7223 aab_pm6(56, 6) = 0.7706260085_dp
7224 aab_pm6(56, 7) = 1.1482330561_dp
7225 aab_pm6(56, 8) = 1.2830179930_dp
7226 aab_pm6(56, 9) = 3.0006179810_dp
7227 aab_pm6(56, 13) = 2.1059238911_dp
7228 aab_pm6(56, 14) = 1.2404199839_dp
7229 aab_pm6(56, 16) = 0.7051879764_dp
7230 aab_pm6(56, 17) = 1.0710439682_dp
7231 aab_pm6(56, 22) = 2.1760399342_dp
7232 aab_pm6(56, 35) = 1.1903460026_dp
7233 aab_pm6(56, 53) = 0.9825279713_dp
7234 aab_pm6(56, 56) = 0.3392690122_dp
7235 aab_pm6(57, 1) = 0.8336669803_dp
7236 aab_pm6(57, 6) = 0.6048690081_dp
7237 aab_pm6(57, 7) = 0.7588809729_dp
7238 aab_pm6(57, 8) = 1.3183330297_dp
7239 aab_pm6(57, 9) = 2.3793349266_dp
7240 aab_pm6(57, 13) = 1.0035099983_dp
7241 aab_pm6(57, 14) = 2.0168199539_dp
7242 aab_pm6(57, 15) = 0.9544500113_dp
7243 aab_pm6(57, 16) = 1.8341289759_dp
7244 aab_pm6(57, 17) = 0.9937530160_dp
7245 aab_pm6(57, 35) = 0.7581840158_dp
7246 aab_pm6(57, 53) = 0.5926659703_dp
7247 aab_pm6(57, 57) = 4.2480669022_dp
7248 aab_pm6(64, 1) = 0.3908700049_dp
7249 aab_pm6(64, 6) = 0.4468699992_dp
7250 aab_pm6(64, 7) = 1.1594099998_dp
7251 aab_pm6(64, 8) = 0.8620399833_dp
7252 aab_pm6(64, 9) = 1.4979799986_dp
7253 aab_pm6(64, 13) = 1.0035099983_dp
7254 aab_pm6(64, 14) = 2.0168199539_dp
7255 aab_pm6(64, 15) = 0.9544500113_dp
7256 aab_pm6(64, 16) = 2.0039300919_dp
7257 aab_pm6(64, 17) = 0.8068100214_dp
7258 aab_pm6(64, 35) = 0.7158100009_dp
7259 aab_pm6(64, 53) = 0.5853599906_dp
7260 aab_pm6(64, 64) = 3.3481800556_dp
7261 aab_pm6(71, 1) = 1.4157899618_dp
7262 aab_pm6(71, 6) = 2.3128130436_dp
7263 aab_pm6(71, 7) = 2.1413021088_dp
7264 aab_pm6(71, 8) = 2.1924860477_dp
7265 aab_pm6(71, 15) = 5.6188201904_dp
7266 aab_pm6(71, 17) = 2.7536358833_dp
7267 aab_pm6(71, 35) = 2.3226180077_dp
7268 aab_pm6(71, 53) = 2.2483479977_dp
7269 aab_pm6(72, 1) = 1.4237879515_dp
7270 aab_pm6(72, 5) = 1.6334999800_dp
7271 aab_pm6(72, 6) = 1.0021940470_dp
7272 aab_pm6(72, 7) = 1.3324099779_dp
7273 aab_pm6(72, 8) = 1.6332889795_dp
7274 aab_pm6(72, 9) = 2.2908029556_dp
7275 aab_pm6(72, 12) = 1.9113500118_dp
7276 aab_pm6(72, 13) = 0.9491500258_dp
7277 aab_pm6(72, 14) = 2.1893000603_dp
7278 aab_pm6(72, 15) = 1.2312200069_dp
7279 aab_pm6(72, 16) = 2.3271100521_dp
7280 aab_pm6(72, 17) = 1.2971169949_dp
7281 aab_pm6(72, 20) = 2.0545001030_dp
7282 aab_pm6(72, 33) = 1.7994999886_dp
7283 aab_pm6(72, 35) = 1.0907590389_dp
7284 aab_pm6(72, 53) = 1.0140960217_dp
7285 aab_pm6(72, 56) = 2.2648301125_dp
7286 aab_pm6(72, 72) = 0.5441439748_dp
7287 aab_pm6(73, 1) = 2.2880139351_dp
7288 aab_pm6(73, 6) = 1.8389489651_dp
7289 aab_pm6(73, 7) = 2.0536789894_dp
7290 aab_pm6(73, 8) = 2.4126288891_dp
7291 aab_pm6(73, 9) = 3.1073899269_dp
7292 aab_pm6(73, 11) = 2.5511200428_dp
7293 aab_pm6(73, 15) = 2.5137999058_dp
7294 aab_pm6(73, 16) = 2.2467229366_dp
7295 aab_pm6(73, 17) = 1.6088049412_dp
7296 aab_pm6(73, 19) = 4.5214700699_dp
7297 aab_pm6(73, 35) = 1.6403759718_dp
7298 aab_pm6(73, 53) = 2.4010529518_dp
7299 aab_pm6(73, 73) = 2.0828630924_dp
7300 aab_pm6(74, 1) = 2.1308801174_dp
7301 aab_pm6(74, 6) = 2.0974800587_dp
7302 aab_pm6(74, 7) = 1.5960400105_dp
7303 aab_pm6(74, 8) = 1.3590199947_dp
7304 aab_pm6(74, 9) = 1.4460500479_dp
7305 aab_pm6(74, 11) = 2.5510299206_dp
7306 aab_pm6(74, 15) = 2.3380599022_dp
7307 aab_pm6(74, 16) = 1.5425699949_dp
7308 aab_pm6(74, 17) = 1.3106900454_dp
7309 aab_pm6(74, 19) = 4.5213799477_dp
7310 aab_pm6(74, 35) = 1.2932599783_dp
7311 aab_pm6(74, 53) = 1.5735700130_dp
7312 aab_pm6(74, 74) = 2.9408700466_dp
7313 aab_pm6(75, 1) = 1.6345000267_dp
7314 aab_pm6(75, 6) = 2.3062849045_dp
7315 aab_pm6(75, 7) = 1.9183319807_dp
7316 aab_pm6(75, 8) = 1.9677469730_dp
7317 aab_pm6(75, 9) = 2.1542189121_dp
7318 aab_pm6(75, 14) = 2.7759299278_dp
7319 aab_pm6(75, 15) = 1.8041679859_dp
7320 aab_pm6(75, 16) = 1.0839190483_dp
7321 aab_pm6(75, 17) = 1.4338749647_dp
7322 aab_pm6(75, 32) = 2.8523399830_dp
7323 aab_pm6(75, 34) = 2.5231699944_dp
7324 aab_pm6(75, 35) = 1.6030600071_dp
7325 aab_pm6(75, 51) = 2.2043600082_dp
7326 aab_pm6(75, 53) = 2.6101191044_dp
7327 aab_pm6(75, 75) = 6.0002579689_dp
7328 aab_pm6(76, 1) = 3.4041800499_dp
7329 aab_pm6(76, 6) = 2.3364999294_dp
7330 aab_pm6(76, 7) = 1.1430900097_dp
7331 aab_pm6(76, 8) = 1.3503600359_dp
7332 aab_pm6(76, 9) = 1.5076199770_dp
7333 aab_pm6(76, 11) = 2.5507400036_dp
7334 aab_pm6(76, 15) = 2.8360900879_dp
7335 aab_pm6(76, 16) = 2.8094999790_dp
7336 aab_pm6(76, 17) = 1.8330700397_dp
7337 aab_pm6(76, 19) = 4.5210900307_dp
7338 aab_pm6(76, 35) = 1.7668800354_dp
7339 aab_pm6(76, 53) = 2.2037599087_dp
7340 aab_pm6(76, 76) = 2.0216300488_dp
7341 aab_pm6(77, 1) = 1.0339000225_dp
7342 aab_pm6(77, 6) = 1.6902949810_dp
7343 aab_pm6(77, 7) = 3.9345080853_dp
7344 aab_pm6(77, 8) = 3.7482719421_dp
7345 aab_pm6(77, 9) = 2.9827990532_dp
7346 aab_pm6(77, 11) = 2.5508201122_dp
7347 aab_pm6(77, 15) = 2.7140600681_dp
7348 aab_pm6(77, 16) = 3.2048339844_dp
7349 aab_pm6(77, 17) = 2.0097699165_dp
7350 aab_pm6(77, 19) = 4.5211701393_dp
7351 aab_pm6(77, 35) = 2.0381419659_dp
7352 aab_pm6(77, 53) = 3.4109139442_dp
7353 aab_pm6(77, 77) = 5.7716631889_dp
7354 aab_pm6(78, 1) = 4.0011978149_dp
7355 aab_pm6(78, 6) = 3.3067219257_dp
7356 aab_pm6(78, 7) = 2.3079230785_dp
7357 aab_pm6(78, 8) = 2.1105630398_dp
7358 aab_pm6(78, 9) = 3.7144410610_dp
7359 aab_pm6(78, 13) = 1.5723600388_dp
7360 aab_pm6(78, 14) = 0.9999899864_dp
7361 aab_pm6(78, 15) = 1.4032390118_dp
7362 aab_pm6(78, 16) = 2.7915000916_dp
7363 aab_pm6(78, 17) = 2.1085259914_dp
7364 aab_pm6(78, 35) = 2.1853070259_dp
7365 aab_pm6(78, 53) = 3.0773379803_dp
7366 aab_pm6(78, 78) = 3.4042758942_dp
7367 aab_pm6(79, 1) = 3.3690409660_dp
7368 aab_pm6(79, 6) = 4.5800161362_dp
7369 aab_pm6(79, 7) = 2.1380949020_dp
7370 aab_pm6(79, 8) = 1.5487630367_dp
7371 aab_pm6(79, 9) = 4.4531450272_dp
7372 aab_pm6(79, 13) = 1.5725699663_dp
7373 aab_pm6(79, 15) = 1.6187130213_dp
7374 aab_pm6(79, 16) = 4.3062381744_dp
7375 aab_pm6(79, 17) = 3.5394139290_dp
7376 aab_pm6(79, 35) = 0.5819110274_dp
7377 aab_pm6(79, 53) = 0.5779160261_dp
7378 aab_pm6(79, 79) = 0.9031620026_dp
7379 aab_pm6(80, 1) = 1.1365870237_dp
7380 aab_pm6(80, 6) = 0.7958160043_dp
7381 aab_pm6(80, 7) = 0.3321520090_dp
7382 aab_pm6(80, 8) = 1.0521450043_dp
7383 aab_pm6(80, 9) = 1.2405719757_dp
7384 aab_pm6(80, 14) = 2.7708599567_dp
7385 aab_pm6(80, 15) = 0.6086040139_dp
7386 aab_pm6(80, 16) = 1.0416820049_dp
7387 aab_pm6(80, 17) = 0.4307309985_dp
7388 aab_pm6(80, 22) = 3.4146299362_dp
7389 aab_pm6(80, 35) = 0.6387169957_dp
7390 aab_pm6(80, 52) = 0.2915000021_dp
7391 aab_pm6(80, 53) = 0.7581620216_dp
7392 aab_pm6(80, 80) = 0.4744130075_dp
7393 aab_pm6(81, 1) = 0.6736580133_dp
7394 aab_pm6(81, 5) = 1.5283470154_dp
7395 aab_pm6(81, 6) = 1.3903449774_dp
7396 aab_pm6(81, 7) = 0.9823349714_dp
7397 aab_pm6(81, 8) = 1.5500680208_dp
7398 aab_pm6(81, 9) = 1.4695160389_dp
7399 aab_pm6(81, 16) = 0.9948509932_dp
7400 aab_pm6(81, 17) = 0.8461930156_dp
7401 aab_pm6(81, 35) = 0.8744189739_dp
7402 aab_pm6(81, 53) = 0.9020119905_dp
7403 aab_pm6(81, 81) = 1.1916840076_dp
7404 aab_pm6(82, 1) = 1.5226759911_dp
7405 aab_pm6(82, 3) = 1.0018099546_dp
7406 aab_pm6(82, 5) = 0.9111970067_dp
7407 aab_pm6(82, 6) = 1.5255930424_dp
7408 aab_pm6(82, 7) = 1.3173940182_dp
7409 aab_pm6(82, 8) = 1.7632100582_dp
7410 aab_pm6(82, 9) = 3.2889020443_dp
7411 aab_pm6(82, 15) = 4.5167999268_dp
7412 aab_pm6(82, 16) = 1.0275189877_dp
7413 aab_pm6(82, 17) = 1.0941230059_dp
7414 aab_pm6(82, 23) = 1.5000000000_dp
7415 aab_pm6(82, 24) = 1.8607599735_dp
7416 aab_pm6(82, 30) = 1.5000000000_dp
7417 aab_pm6(82, 34) = 2.0000000000_dp
7418 aab_pm6(82, 35) = 0.8655499816_dp
7419 aab_pm6(82, 41) = 1.5000000000_dp
7420 aab_pm6(82, 42) = 2.0000000000_dp
7421 aab_pm6(82, 52) = 1.0025589466_dp
7422 aab_pm6(82, 53) = 0.9834740162_dp
7423 aab_pm6(82, 82) = 1.8817640543_dp
7424 aab_pm6(83, 1) = 1.6799050570_dp
7425 aab_pm6(83, 3) = 0.3401400149_dp
7426 aab_pm6(83, 6) = 1.5340249538_dp
7427 aab_pm6(83, 7) = 1.1438759565_dp
7428 aab_pm6(83, 8) = 1.5532970428_dp
7429 aab_pm6(83, 9) = 2.3554000854_dp
7430 aab_pm6(83, 16) = 1.4668790102_dp
7431 aab_pm6(83, 17) = 1.2729749680_dp
7432 aab_pm6(83, 34) = 1.3447459936_dp
7433 aab_pm6(83, 35) = 1.1462329626_dp
7434 aab_pm6(83, 53) = 1.3021709919_dp
7435 aab_pm6(83, 83) = 1.0740640163_dp
7436
7437 DO i = 0, nelem
7438 DO j = i + 1, nelem
7439 xab = xab_pm6(i, j) + xab_pm6(j, i)
7440 xab_pm6(i, j) = xab
7441 xab_pm6(j, i) = xab
7442 aab = aab_pm6(i, j) + aab_pm6(j, i)
7443 aab_pm6(i, j) = aab
7444 aab_pm6(j, i) = aab
7445 END DO
7446 END DO
7447
7448 init = 1
7449
7450 END SUBROUTINE init_pm6_pair_params
7451
7452! **************************************************************************************************
7453!> \brief Default pair parameter for: PM6-FM
7454! **************************************************************************************************
7455 SUBROUTINE init_pm6fm_pair_params()
7456
7457 INTEGER :: i, j
7458 INTEGER, SAVE :: init = 0
7459 REAL(dp) :: aab, xab
7460
7461 IF (init /= 0) RETURN
7462
7463 xab_pm6fm = 0._dp
7464 aab_pm6fm = 0._dp
7465
7466 xab_pm6fm(1, 1) = 2.2435870171_dp
7467 xab_pm6fm(2, 1) = 2.6515_dp
7468 xab_pm6fm(2, 2) = 3.4509000778_dp
7469 xab_pm6fm(3, 1) = 2.1919848919_dp
7470 xab_pm6fm(3, 2) = 9.2736759186_dp
7471 xab_pm6fm(3, 3) = 16.1163845062_dp
7472 xab_pm6fm(4, 1) = 2.5628309250_dp
7473 xab_pm6fm(4, 2) = 12.5448780060_dp
7474 xab_pm6fm(4, 3) = 3.2871649265_dp
7475 xab_pm6fm(4, 4) = 0.2386330068_dp
7476 xab_pm6fm(5, 1) = 1.3213939667_dp
7477 xab_pm6fm(5, 2) = 1.9741699696_dp
7478 xab_pm6fm(5, 3) = 7.8860177994_dp
7479 xab_pm6fm(5, 4) = 1.1517920494_dp
7480 xab_pm6fm(5, 5) = 3.5936191082_dp
7481 xab_pm6fm(6, 1) = 0.2165060000_dp
7482 xab_pm6fm(6, 2) = 3.2139708996_dp
7483 xab_pm6fm(6, 3) = 16.1800022125_dp
7484 xab_pm6fm(6, 4) = 25.0358791351_dp
7485 xab_pm6fm(6, 5) = 1.8748589754_dp
7486 xab_pm6fm(6, 6) = 0.8135100007_dp
7487 xab_pm6fm(7, 1) = 0.1755059958_dp
7488 xab_pm6fm(7, 2) = 1.0778609514_dp
7489 xab_pm6fm(7, 3) = 2.8234028816_dp
7490 xab_pm6fm(7, 4) = 1.7406049967_dp
7491 xab_pm6fm(7, 5) = 0.9528819919_dp
7492 xab_pm6fm(7, 6) = 0.8599489927_dp
7493 xab_pm6fm(7, 7) = 0.6753129959_dp
7494 xab_pm6fm(8, 1) = 0.22185_dp
7495 xab_pm6fm(8, 2) = 6.6845250130_dp
7496 xab_pm6fm(8, 3) = 1.9685980082_dp
7497 xab_pm6fm(8, 4) = 3.2181549072_dp
7498 xab_pm6fm(8, 5) = 1.2698010206_dp
7499 xab_pm6fm(8, 6) = 0.9902110100_dp
7500 xab_pm6fm(8, 7) = 0.7647560239_dp
7501 xab_pm6fm(8, 8) = 0.69485_dp
7502 xab_pm6fm(9, 1) = 0.8158019781_dp
7503 xab_pm6fm(9, 2) = 0.7451069951_dp
7504 xab_pm6fm(9, 3) = 1.9759850502_dp
7505 xab_pm6fm(9, 4) = 3.8829929829_dp
7506 xab_pm6fm(9, 5) = 0.8627610207_dp
7507 xab_pm6fm(9, 6) = 0.7329679728_dp
7508 xab_pm6fm(9, 7) = 0.6358540058_dp
7509 xab_pm6fm(9, 8) = 0.6742510200_dp
7510 xab_pm6fm(9, 9) = 0.6813430190_dp
7511 xab_pm6fm(10, 1) = 5.5350208282_dp
7512 xab_pm6fm(10, 2) = 1.9609240294_dp
7513 xab_pm6fm(10, 3) = 0.7049580216_dp
7514 xab_pm6fm(10, 4) = 0.3926280141_dp
7515 xab_pm6fm(10, 5) = 2.7641398907_dp
7516 xab_pm6fm(10, 6) = 5.4687800407_dp
7517 xab_pm6fm(10, 7) = 29.9996089935_dp
7518 xab_pm6fm(10, 8) = 0.7638990283_dp
7519 xab_pm6fm(10, 9) = 2.7067539692_dp
7520 xab_pm6fm(10, 10) = 2.7948300838_dp
7521 xab_pm6fm(11, 1) = 0.2078309953_dp
7522 xab_pm6fm(11, 2) = 4.2825169563_dp
7523 xab_pm6fm(11, 3) = 0.8814820051_dp
7524 xab_pm6fm(11, 4) = 3.1216199398_dp
7525 xab_pm6fm(11, 5) = 3.1886079311_dp
7526 xab_pm6fm(11, 6) = 4.5204291344_dp
7527 xab_pm6fm(11, 7) = 8.5863866806_dp
7528 xab_pm6fm(11, 8) = 3.2700788975_dp
7529 xab_pm6fm(11, 9) = 7.0473508835_dp
7530 xab_pm6fm(11, 10) = 1.3430370092_dp
7531 xab_pm6fm(11, 11) = 0.2871370018_dp
7532 xab_pm6fm(12, 1) = 7.7582368851_dp
7533 xab_pm6fm(12, 2) = 3.7258501053_dp
7534 xab_pm6fm(12, 3) = 2.4902501106_dp
7535 xab_pm6fm(12, 4) = 2.0663919449_dp
7536 xab_pm6fm(12, 5) = 6.1467008591_dp
7537 xab_pm6fm(12, 6) = 10.5176897049_dp
7538 xab_pm6fm(12, 7) = 1.2080750465_dp
7539 xab_pm6fm(12, 8) = 1.5357340574_dp
7540 xab_pm6fm(12, 9) = 5.8590230942_dp
7541 xab_pm6fm(12, 10) = 1.2148590088_dp
7542 xab_pm6fm(12, 11) = 8.6756191254_dp
7543 xab_pm6fm(12, 12) = 0.4656449854_dp
7544 xab_pm6fm(13, 1) = 2.9583790302_dp
7545 xab_pm6fm(13, 2) = 2.7014000416_dp
7546 xab_pm6fm(13, 3) = 1.1068190336_dp
7547 xab_pm6fm(13, 4) = 5.0372138023_dp
7548 xab_pm6fm(13, 5) = 2.7414789200_dp
7549 xab_pm6fm(13, 6) = 2.9280560017_dp
7550 xab_pm6fm(13, 7) = 1.3452019691_dp
7551 xab_pm6fm(13, 8) = 2.1313960552_dp
7552 xab_pm6fm(13, 9) = 1.9756350517_dp
7553 xab_pm6fm(13, 10) = 1.7092000246_dp
7554 xab_pm6fm(13, 11) = 2.0718469620_dp
7555 xab_pm6fm(13, 12) = 13.4724426270_dp
7556 xab_pm6fm(13, 13) = 2.1391999722_dp
7557 xab_pm6fm(14, 1) = 0.9241960049_dp
7558 xab_pm6fm(14, 2) = 1.8535829782_dp
7559 xab_pm6fm(14, 3) = 3.0907909870_dp
7560 xab_pm6fm(14, 4) = 0.6234329939_dp
7561 xab_pm6fm(14, 5) = 1.0282870531_dp
7562 xab_pm6fm(14, 6) = 0.7857450247_dp
7563 xab_pm6fm(14, 7) = 0.5929719806_dp
7564 xab_pm6fm(14, 8) = 0.7510949969_dp
7565 xab_pm6fm(14, 9) = 0.5435159802_dp
7566 xab_pm6fm(14, 10) = 14.3786764145_dp
7567 xab_pm6fm(14, 11) = 9.2376441956_dp
7568 xab_pm6fm(14, 12) = 29.9945201874_dp
7569 xab_pm6fm(14, 13) = 2.0000000000_dp
7570 xab_pm6fm(14, 14) = 0.2734769881_dp
7571 xab_pm6fm(15, 1) = 1.2349859476_dp
7572 xab_pm6fm(15, 2) = 1.4902180433_dp
7573 xab_pm6fm(15, 3) = 1.1229499578_dp
7574 xab_pm6fm(15, 4) = 1.6848310232_dp
7575 xab_pm6fm(15, 5) = 1.4508860111_dp
7576 xab_pm6fm(15, 6) = 0.9795119762_dp
7577 xab_pm6fm(15, 7) = 0.9721540213_dp
7578 xab_pm6fm(15, 8) = 0.8787050247_dp
7579 xab_pm6fm(15, 9) = 0.5145750046_dp
7580 xab_pm6fm(15, 10) = 0.7749540210_dp
7581 xab_pm6fm(15, 11) = 2.8370950222_dp
7582 xab_pm6fm(15, 12) = 1.1778810024_dp
7583 xab_pm6fm(15, 13) = 5.0508160591_dp
7584 xab_pm6fm(15, 14) = 13.2391214371_dp
7585 xab_pm6fm(15, 15) = 0.9025009871_dp
7586 xab_pm6fm(16, 1) = 0.8497120142_dp
7587 xab_pm6fm(16, 2) = 0.4376179874_dp
7588 xab_pm6fm(16, 3) = 2.6425020695_dp
7589 xab_pm6fm(16, 4) = 3.7915649414_dp
7590 xab_pm6fm(16, 5) = 1.1253939867_dp
7591 xab_pm6fm(16, 6) = 0.6668490171_dp
7592 xab_pm6fm(16, 7) = 0.7387099862_dp
7593 xab_pm6fm(16, 8) = 0.7472149730_dp
7594 xab_pm6fm(16, 9) = 0.3752509952_dp
7595 xab_pm6fm(16, 10) = 3.2961599827_dp
7596 xab_pm6fm(16, 11) = 0.8524339795_dp
7597 xab_pm6fm(16, 12) = 0.5007479787_dp
7598 xab_pm6fm(16, 13) = 2.3473839760_dp
7599 xab_pm6fm(16, 14) = 0.8766580224_dp
7600 xab_pm6fm(16, 15) = 0.5622659922_dp
7601 xab_pm6fm(16, 16) = 0.4738560021_dp
7602 xab_pm6fm(17, 1) = 0.7548310161_dp
7603 xab_pm6fm(17, 2) = 0.2729640007_dp
7604 xab_pm6fm(17, 3) = 4.2277941704_dp
7605 xab_pm6fm(17, 4) = 2.5072751045_dp
7606 xab_pm6fm(17, 5) = 0.8221290112_dp
7607 xab_pm6fm(17, 6) = 0.5157870054_dp
7608 xab_pm6fm(17, 7) = 0.5207449794_dp
7609 xab_pm6fm(17, 8) = 0.5855100155_dp
7610 xab_pm6fm(17, 9) = 0.4111239910_dp
7611 xab_pm6fm(17, 10) = 0.1251329929_dp
7612 xab_pm6fm(17, 11) = 1.3578939438_dp
7613 xab_pm6fm(17, 12) = 2.4308559895_dp
7614 xab_pm6fm(17, 13) = 2.1534509659_dp
7615 xab_pm6fm(17, 14) = 0.5130000114_dp
7616 xab_pm6fm(17, 15) = 0.3523609936_dp
7617 xab_pm6fm(17, 16) = 0.3569709957_dp
7618 xab_pm6fm(17, 17) = 0.3329190016_dp
7619 xab_pm6fm(18, 1) = 3.9334449768_dp
7620 xab_pm6fm(18, 2) = 1.1772110462_dp
7621 xab_pm6fm(18, 3) = 3.3629100323_dp
7622 xab_pm6fm(18, 4) = 2.7554919720_dp
7623 xab_pm6fm(18, 5) = 1.9315860271_dp
7624 xab_pm6fm(18, 6) = 0.1223089993_dp
7625 xab_pm6fm(18, 7) = 0.5625810027_dp
7626 xab_pm6fm(18, 8) = 0.3557949960_dp
7627 xab_pm6fm(18, 9) = 9.2697153091_dp
7628 xab_pm6fm(18, 10) = 1.3046970367_dp
7629 xab_pm6fm(18, 11) = 3.3981380463_dp
7630 xab_pm6fm(18, 12) = 1.9706380367_dp
7631 xab_pm6fm(18, 13) = 1.8520090580_dp
7632 xab_pm6fm(18, 14) = 1.0678900480_dp
7633 xab_pm6fm(18, 15) = 0.1710139960_dp
7634 xab_pm6fm(18, 16) = 0.6537690163_dp
7635 xab_pm6fm(18, 17) = 2.2560939789_dp
7636 xab_pm6fm(18, 18) = 0.9726989865_dp
7637 xab_pm6fm(19, 1) = 0.3693400025_dp
7638 xab_pm6fm(19, 2) = 2.8950450420_dp
7639 xab_pm6fm(19, 3) = 4.3745670319_dp
7640 xab_pm6fm(19, 4) = 6.7322211266_dp
7641 xab_pm6fm(19, 5) = 8.9005413055_dp
7642 xab_pm6fm(19, 6) = 10.3179874420_dp
7643 xab_pm6fm(19, 7) = 7.9777069092_dp
7644 xab_pm6fm(19, 8) = 1.0122749805_dp
7645 xab_pm6fm(19, 9) = 6.5929708481_dp
7646 xab_pm6fm(19, 10) = 0.2339950055_dp
7647 xab_pm6fm(19, 11) = 5.5630269051_dp
7648 xab_pm6fm(19, 12) = 3.2905020714_dp
7649 xab_pm6fm(19, 13) = 29.9447078705_dp
7650 xab_pm6fm(19, 14) = 8.2791996002_dp
7651 xab_pm6fm(19, 15) = 4.4753842354_dp
7652 xab_pm6fm(19, 16) = 29.5289516449_dp
7653 xab_pm6fm(19, 17) = 1.2314809561_dp
7654 xab_pm6fm(19, 18) = 9.7105083466_dp
7655 xab_pm6fm(19, 19) = 5.9343290329_dp
7656 xab_pm6fm(20, 1) = 7.7286062241_dp
7657 xab_pm6fm(20, 2) = 2.9138519764_dp
7658 xab_pm6fm(20, 5) = 1.7000099421_dp
7659 xab_pm6fm(20, 6) = 0.1484500021_dp
7660 xab_pm6fm(20, 7) = 2.9880740643_dp
7661 xab_pm6fm(20, 8) = 17.0289459229_dp
7662 xab_pm6fm(20, 9) = 3.4828209877_dp
7663 xab_pm6fm(20, 10) = 0.3325859904_dp
7664 xab_pm6fm(20, 11) = 9.6575088501_dp
7665 xab_pm6fm(20, 12) = 8.5998001099_dp
7666 xab_pm6fm(20, 13) = 4.1885547638_dp
7667 xab_pm6fm(20, 14) = 0.3362329900_dp
7668 xab_pm6fm(20, 15) = 0.4108400047_dp
7669 xab_pm6fm(20, 16) = 0.3257389963_dp
7670 xab_pm6fm(20, 17) = 5.9561438560_dp
7671 xab_pm6fm(20, 18) = 0.2910720110_dp
7672 xab_pm6fm(20, 19) = 1.2403199673_dp
7673 xab_pm6fm(20, 20) = 30.0035915375_dp
7674 xab_pm6fm(21, 1) = 0.3511990011_dp
7675 xab_pm6fm(21, 6) = 8.6080522537_dp
7676 xab_pm6fm(21, 7) = 3.2318809032_dp
7677 xab_pm6fm(21, 8) = 3.0586719513_dp
7678 xab_pm6fm(21, 9) = 7.2523469925_dp
7679 xab_pm6fm(21, 13) = 0.5006200075_dp
7680 xab_pm6fm(21, 14) = 3.2190699577_dp
7681 xab_pm6fm(21, 15) = 0.6267489791_dp
7682 xab_pm6fm(21, 16) = 0.2118500024_dp
7683 xab_pm6fm(21, 17) = 2.9961290359_dp
7684 xab_pm6fm(21, 21) = 2.5981659889_dp
7685 xab_pm6fm(22, 1) = 0.1437219977_dp
7686 xab_pm6fm(22, 5) = 0.6493600011_dp
7687 xab_pm6fm(22, 6) = 0.4167059958_dp
7688 xab_pm6fm(22, 7) = 0.5454609990_dp
7689 xab_pm6fm(22, 8) = 0.7994859815_dp
7690 xab_pm6fm(22, 9) = 1.0857419968_dp
7691 xab_pm6fm(22, 12) = 4.3302397728_dp
7692 xab_pm6fm(22, 13) = 2.0918409824_dp
7693 xab_pm6fm(22, 14) = 6.7738151550_dp
7694 xab_pm6fm(22, 15) = 4.1504998207_dp
7695 xab_pm6fm(22, 16) = 0.9437839985_dp
7696 xab_pm6fm(22, 17) = 0.3332970142_dp
7697 xab_pm6fm(22, 20) = 4.1091408730_dp
7698 xab_pm6fm(22, 22) = 2.0000000000_dp
7699 xab_pm6fm(23, 1) = 0.1052040011_dp
7700 xab_pm6fm(23, 6) = 1.9387600422_dp
7701 xab_pm6fm(23, 7) = 0.2767249942_dp
7702 xab_pm6fm(23, 8) = 0.4153119922_dp
7703 xab_pm6fm(23, 9) = 0.3428150117_dp
7704 xab_pm6fm(23, 11) = 8.2760200500_dp
7705 xab_pm6fm(23, 15) = 6.2506241798_dp
7706 xab_pm6fm(23, 16) = 2.0350389481_dp
7707 xab_pm6fm(23, 17) = 0.2436569929_dp
7708 xab_pm6fm(23, 19) = 2.0265901089_dp
7709 xab_pm6fm(23, 23) = 10.7798919678_dp
7710 xab_pm6fm(24, 1) = 0.0444689989_dp
7711 xab_pm6fm(24, 6) = 6.1101870537_dp
7712 xab_pm6fm(24, 7) = 1.9203239679_dp
7713 xab_pm6fm(24, 8) = 1.0555109978_dp
7714 xab_pm6fm(24, 9) = 0.7376070023_dp
7715 xab_pm6fm(24, 11) = 8.3642740250_dp
7716 xab_pm6fm(24, 14) = 1.0291099548_dp
7717 xab_pm6fm(24, 15) = 0.6001769900_dp
7718 xab_pm6fm(24, 16) = 0.5503339767_dp
7719 xab_pm6fm(24, 17) = 0.3690730035_dp
7720 xab_pm6fm(24, 19) = 2.0000000000_dp
7721 xab_pm6fm(24, 24) = 10.3186073303_dp
7722 xab_pm6fm(25, 1) = 1.2692099810_dp
7723 xab_pm6fm(25, 6) = 2.5831100941_dp
7724 xab_pm6fm(25, 7) = 1.9567500353_dp
7725 xab_pm6fm(25, 8) = 1.2856199741_dp
7726 xab_pm6fm(25, 9) = 1.1130700111_dp
7727 xab_pm6fm(25, 13) = 1.0407899618_dp
7728 xab_pm6fm(25, 14) = 0.9505800009_dp
7729 xab_pm6fm(25, 15) = 1.1303199530_dp
7730 xab_pm6fm(25, 16) = 1.6126500368_dp
7731 xab_pm6fm(25, 17) = 0.2018499970_dp
7732 xab_pm6fm(25, 20) = 0.6201800108_dp
7733 xab_pm6fm(25, 25) = 2.4600400925_dp
7734 xab_pm6fm(26, 1) = 0.0251950007_dp
7735 xab_pm6fm(26, 6) = 0.3668349981_dp
7736 xab_pm6fm(26, 7) = 0.1553419977_dp
7737 xab_pm6fm(26, 8) = 0.1364219934_dp
7738 xab_pm6fm(26, 9) = 3.6573500633_dp
7739 xab_pm6fm(26, 15) = 0.4312910140_dp
7740 xab_pm6fm(26, 16) = 0.0334779993_dp
7741 xab_pm6fm(26, 17) = 0.0194729995_dp
7742 xab_pm6fm(26, 19) = 6.0000000000_dp
7743 xab_pm6fm(26, 26) = 1.8468899727_dp
7744 xab_pm6fm(27, 1) = 2.4724650383_dp
7745 xab_pm6fm(27, 6) = 2.1239299774_dp
7746 xab_pm6fm(27, 7) = 2.6538360119_dp
7747 xab_pm6fm(27, 8) = 5.2520217896_dp
7748 xab_pm6fm(27, 9) = 4.5850300789_dp
7749 xab_pm6fm(27, 14) = 1.0902400017_dp
7750 xab_pm6fm(27, 15) = 0.1059359983_dp
7751 xab_pm6fm(27, 16) = 0.4367069900_dp
7752 xab_pm6fm(27, 17) = 1.0334140062_dp
7753 xab_pm6fm(27, 27) = 3.9196178913_dp
7754 xab_pm6fm(28, 1) = 1.7631239891_dp
7755 xab_pm6fm(28, 6) = 7.1333241463_dp
7756 xab_pm6fm(28, 7) = 4.2867999077_dp
7757 xab_pm6fm(28, 8) = 0.8859419823_dp
7758 xab_pm6fm(28, 9) = 1.0882079601_dp
7759 xab_pm6fm(28, 14) = 0.9386460185_dp
7760 xab_pm6fm(28, 15) = 5.0597271919_dp
7761 xab_pm6fm(28, 16) = 0.2748520076_dp
7762 xab_pm6fm(28, 17) = 0.2023130059_dp
7763 xab_pm6fm(28, 28) = 0.0354739986_dp
7764 xab_pm6fm(29, 1) = 0.6035910249_dp
7765 xab_pm6fm(29, 6) = 7.0677938461_dp
7766 xab_pm6fm(29, 7) = 3.2286670208_dp
7767 xab_pm6fm(29, 8) = 2.0000000000_dp
7768 xab_pm6fm(29, 9) = 1.2821079493_dp
7769 xab_pm6fm(29, 15) = 0.0201260000_dp
7770 xab_pm6fm(29, 16) = 0.0052479999_dp
7771 xab_pm6fm(29, 17) = 0.1390649974_dp
7772 xab_pm6fm(29, 29) = 5.1843757629_dp
7773 xab_pm6fm(30, 1) = 3.1091930866_dp
7774 xab_pm6fm(30, 6) = 0.9914649725_dp
7775 xab_pm6fm(30, 7) = 0.9524760246_dp
7776 xab_pm6fm(30, 8) = 2.2653129101_dp
7777 xab_pm6fm(30, 9) = 1.2255450487_dp
7778 xab_pm6fm(30, 14) = 3.7839050293_dp
7779 xab_pm6fm(30, 15) = 0.5815299749_dp
7780 xab_pm6fm(30, 16) = 0.6480000019_dp
7781 xab_pm6fm(30, 17) = 0.7213510275_dp
7782 xab_pm6fm(30, 20) = 1.2402900457_dp
7783 xab_pm6fm(30, 30) = 0.4650000036_dp
7784 xab_pm6fm(31, 1) = 1.3866519928_dp
7785 xab_pm6fm(31, 6) = 1.9629900455_dp
7786 xab_pm6fm(31, 7) = 1.1883380413_dp
7787 xab_pm6fm(31, 8) = 1.5236439705_dp
7788 xab_pm6fm(31, 9) = 1.4169420004_dp
7789 xab_pm6fm(31, 14) = 1.0022900105_dp
7790 xab_pm6fm(31, 15) = 0.5000000000_dp
7791 xab_pm6fm(31, 16) = 2.4562840462_dp
7792 xab_pm6fm(31, 17) = 1.1866610050_dp
7793 xab_pm6fm(31, 31) = 1.1983939409_dp
7794 xab_pm6fm(32, 1) = 1.7332259417_dp
7795 xab_pm6fm(32, 6) = 1.2975100279_dp
7796 xab_pm6fm(32, 7) = 0.6375060081_dp
7797 xab_pm6fm(32, 8) = 0.8269640207_dp
7798 xab_pm6fm(32, 9) = 0.6519770026_dp
7799 xab_pm6fm(32, 14) = 0.1786800027_dp
7800 xab_pm6fm(32, 15) = 5.6163492203_dp
7801 xab_pm6fm(32, 16) = 1.1609569788_dp
7802 xab_pm6fm(32, 17) = 0.5452389717_dp
7803 xab_pm6fm(32, 25) = 2.2551510334_dp
7804 xab_pm6fm(32, 27) = 2.1518499851_dp
7805 xab_pm6fm(32, 32) = 3.0230000019_dp
7806 xab_pm6fm(33, 1) = 1.0905890465_dp
7807 xab_pm6fm(33, 6) = 0.5790979862_dp
7808 xab_pm6fm(33, 7) = 0.2733370066_dp
7809 xab_pm6fm(33, 8) = 0.7016140223_dp
7810 xab_pm6fm(33, 9) = 0.4026280046_dp
7811 xab_pm6fm(33, 13) = 1.0035799742_dp
7812 xab_pm6fm(33, 14) = 1.4307060242_dp
7813 xab_pm6fm(33, 16) = 1.0337840319_dp
7814 xab_pm6fm(33, 17) = 0.4544329941_dp
7815 xab_pm6fm(33, 22) = 1.5813169479_dp
7816 xab_pm6fm(33, 27) = 1.6752400398_dp
7817 xab_pm6fm(33, 30) = 3.1565709114_dp
7818 xab_pm6fm(33, 31) = 1.6862980127_dp
7819 xab_pm6fm(33, 33) = 0.7373070121_dp
7820 xab_pm6fm(34, 1) = 0.8479980230_dp
7821 xab_pm6fm(34, 6) = 1.1147869825_dp
7822 xab_pm6fm(34, 7) = 0.4828400016_dp
7823 xab_pm6fm(34, 8) = 0.9551609755_dp
7824 xab_pm6fm(34, 9) = 0.4448060095_dp
7825 xab_pm6fm(34, 14) = 0.5182269812_dp
7826 xab_pm6fm(34, 15) = 0.2920520008_dp
7827 xab_pm6fm(34, 16) = 0.3917210102_dp
7828 xab_pm6fm(34, 17) = 0.9810670018_dp
7829 xab_pm6fm(34, 25) = 2.1807200909_dp
7830 xab_pm6fm(34, 27) = 2.2024099827_dp
7831 xab_pm6fm(34, 30) = 0.5115939975_dp
7832 xab_pm6fm(34, 32) = 5.8720507622_dp
7833 xab_pm6fm(34, 33) = 0.7112609744_dp
7834 xab_pm6fm(34, 34) = 0.8218230009_dp
7835 xab_pm6fm(35, 1) = 0.8503779769_dp
7836 xab_pm6fm(35, 2) = 1.0620429516_dp
7837 xab_pm6fm(35, 3) = 1.8588659763_dp
7838 xab_pm6fm(35, 4) = 1.9409329891_dp
7839 xab_pm6fm(35, 5) = 1.2264200449_dp
7840 xab_pm6fm(35, 6) = 0.5706859827_dp
7841 xab_pm6fm(35, 7) = 30.0001335144_dp
7842 xab_pm6fm(35, 8) = 0.7065839767_dp
7843 xab_pm6fm(35, 9) = 0.2935000062_dp
7844 xab_pm6fm(35, 10) = 1.0061589479_dp
7845 xab_pm6fm(35, 11) = 1.7529369593_dp
7846 xab_pm6fm(35, 12) = 2.9162800312_dp
7847 xab_pm6fm(35, 13) = 2.3571300507_dp
7848 xab_pm6fm(35, 14) = 0.5895109773_dp
7849 xab_pm6fm(35, 15) = 0.4565210044_dp
7850 xab_pm6fm(35, 16) = 0.2866880000_dp
7851 xab_pm6fm(35, 17) = 0.3892379999_dp
7852 xab_pm6fm(35, 18) = 3.2626678944_dp
7853 xab_pm6fm(35, 19) = 3.3227949142_dp
7854 xab_pm6fm(35, 20) = 4.0529098511_dp
7855 xab_pm6fm(35, 21) = 2.0982511044_dp
7856 xab_pm6fm(35, 22) = 0.8834339976_dp
7857 xab_pm6fm(35, 23) = 0.6126980186_dp
7858 xab_pm6fm(35, 24) = 0.2178529948_dp
7859 xab_pm6fm(35, 25) = 1.1835800409_dp
7860 xab_pm6fm(35, 26) = 6.0619211197_dp
7861 xab_pm6fm(35, 27) = 0.4251480103_dp
7862 xab_pm6fm(35, 28) = 0.6321449876_dp
7863 xab_pm6fm(35, 29) = 0.7685170174_dp
7864 xab_pm6fm(35, 30) = 0.7470269799_dp
7865 xab_pm6fm(35, 31) = 1.2610360384_dp
7866 xab_pm6fm(35, 32) = 0.6277369857_dp
7867 xab_pm6fm(35, 33) = 0.5141530037_dp
7868 xab_pm6fm(35, 34) = 0.3193419874_dp
7869 xab_pm6fm(35, 35) = 0.6153079867_dp
7870 xab_pm6fm(36, 1) = 5.1258969307_dp
7871 xab_pm6fm(36, 2) = 0.6277009845_dp
7872 xab_pm6fm(36, 3) = 8.7586965561_dp
7873 xab_pm6fm(36, 4) = 10.2377958298_dp
7874 xab_pm6fm(36, 5) = 2.9467809200_dp
7875 xab_pm6fm(36, 6) = 0.6526229978_dp
7876 xab_pm6fm(36, 7) = 0.1996060014_dp
7877 xab_pm6fm(36, 8) = 0.0067329998_dp
7878 xab_pm6fm(36, 9) = 4.1344070435_dp
7879 xab_pm6fm(36, 10) = 1.4337220192_dp
7880 xab_pm6fm(36, 11) = 8.3544483185_dp
7881 xab_pm6fm(36, 12) = 0.8884360194_dp
7882 xab_pm6fm(36, 13) = 5.0917158127_dp
7883 xab_pm6fm(36, 14) = 0.5542500019_dp
7884 xab_pm6fm(36, 17) = 0.5202170014_dp
7885 xab_pm6fm(36, 18) = 0.5548740029_dp
7886 xab_pm6fm(36, 19) = 8.6097822189_dp
7887 xab_pm6fm(36, 20) = 0.8788909912_dp
7888 xab_pm6fm(36, 35) = 0.3080979884_dp
7889 xab_pm6fm(36, 36) = 0.0520990007_dp
7890 xab_pm6fm(37, 1) = 29.8616313934_dp
7891 xab_pm6fm(37, 2) = 1.8625849485_dp
7892 xab_pm6fm(37, 5) = 9.0404930115_dp
7893 xab_pm6fm(37, 6) = 29.9740314484_dp
7894 xab_pm6fm(37, 7) = 0.0246360004_dp
7895 xab_pm6fm(37, 8) = 1.1253499985_dp
7896 xab_pm6fm(37, 9) = 28.8152770996_dp
7897 xab_pm6fm(37, 10) = 7.7365632057_dp
7898 xab_pm6fm(37, 13) = 2.9924569130_dp
7899 xab_pm6fm(37, 16) = 0.9644110203_dp
7900 xab_pm6fm(37, 17) = 10.3844861984_dp
7901 xab_pm6fm(37, 18) = 18.4333286285_dp
7902 xab_pm6fm(37, 35) = 5.1762142181_dp
7903 xab_pm6fm(37, 36) = 15.3075027466_dp
7904 xab_pm6fm(37, 37) = 20.1476097107_dp
7905 xab_pm6fm(38, 1) = 12.9733161926_dp
7906 xab_pm6fm(38, 6) = 6.6546568871_dp
7907 xab_pm6fm(38, 7) = 6.8538661003_dp
7908 xab_pm6fm(38, 8) = 3.5613958836_dp
7909 xab_pm6fm(38, 9) = 10.9717054367_dp
7910 xab_pm6fm(38, 14) = 2.7647500038_dp
7911 xab_pm6fm(38, 15) = 2.5520999432_dp
7912 xab_pm6fm(38, 16) = 3.1296029091_dp
7913 xab_pm6fm(38, 17) = 3.7839550972_dp
7914 xab_pm6fm(38, 22) = 2.8172500134_dp
7915 xab_pm6fm(38, 35) = 2.7665669918_dp
7916 xab_pm6fm(38, 38) = 5.3721199036_dp
7917 xab_pm6fm(39, 1) = 0.6123989820_dp
7918 xab_pm6fm(39, 6) = 0.5043060184_dp
7919 xab_pm6fm(39, 7) = 1.6279029846_dp
7920 xab_pm6fm(39, 8) = 1.7429219484_dp
7921 xab_pm6fm(39, 9) = 4.4338088036_dp
7922 xab_pm6fm(39, 13) = 0.5006700158_dp
7923 xab_pm6fm(39, 14) = 3.2190299034_dp
7924 xab_pm6fm(39, 15) = 0.5416600108_dp
7925 xab_pm6fm(39, 16) = 0.3182219863_dp
7926 xab_pm6fm(39, 17) = 1.1549589634_dp
7927 xab_pm6fm(39, 35) = 1.0543160439_dp
7928 xab_pm6fm(39, 39) = 1.6917250156_dp
7929 xab_pm6fm(40, 1) = 0.5937319994_dp
7930 xab_pm6fm(40, 6) = 1.9991819859_dp
7931 xab_pm6fm(40, 7) = 0.9950450063_dp
7932 xab_pm6fm(40, 8) = 1.0575250387_dp
7933 xab_pm6fm(40, 9) = 0.8611419797_dp
7934 xab_pm6fm(40, 13) = 0.8740599751_dp
7935 xab_pm6fm(40, 14) = 1.7233430147_dp
7936 xab_pm6fm(40, 15) = 0.7483760118_dp
7937 xab_pm6fm(40, 16) = 2.4293239117_dp
7938 xab_pm6fm(40, 17) = 0.4430989921_dp
7939 xab_pm6fm(40, 35) = 0.8589090109_dp
7940 xab_pm6fm(40, 40) = 3.0777730942_dp
7941 xab_pm6fm(41, 1) = 3.6037790775_dp
7942 xab_pm6fm(41, 6) = 4.5754809380_dp
7943 xab_pm6fm(41, 7) = 1.2135870457_dp
7944 xab_pm6fm(41, 8) = 1.1847189665_dp
7945 xab_pm6fm(41, 9) = 3.6636819839_dp
7946 xab_pm6fm(41, 11) = 8.2760200500_dp
7947 xab_pm6fm(41, 15) = 6.2015070915_dp
7948 xab_pm6fm(41, 16) = 2.4600200653_dp
7949 xab_pm6fm(41, 17) = 1.8915569782_dp
7950 xab_pm6fm(41, 19) = 2.0265901089_dp
7951 xab_pm6fm(41, 35) = 1.9212690592_dp
7952 xab_pm6fm(41, 41) = 2.1223878860_dp
7953 xab_pm6fm(42, 1) = 0.9346860051_dp
7954 xab_pm6fm(42, 6) = 1.1907420158_dp
7955 xab_pm6fm(42, 7) = 0.6082680225_dp
7956 xab_pm6fm(42, 8) = 0.5112670064_dp
7957 xab_pm6fm(42, 9) = 0.6104289889_dp
7958 xab_pm6fm(42, 11) = 8.2865495682_dp
7959 xab_pm6fm(42, 15) = 1.5228459835_dp
7960 xab_pm6fm(42, 16) = 0.8304280043_dp
7961 xab_pm6fm(42, 17) = 0.4743250012_dp
7962 xab_pm6fm(42, 19) = 2.1423900127_dp
7963 xab_pm6fm(42, 24) = 1.7419430017_dp
7964 xab_pm6fm(42, 35) = 0.2259179950_dp
7965 xab_pm6fm(42, 42) = 0.6264619827_dp
7966 xab_pm6fm(43, 1) = 6.3103342056_dp
7967 xab_pm6fm(43, 6) = 3.9724390507_dp
7968 xab_pm6fm(43, 7) = 0.7271299958_dp
7969 xab_pm6fm(43, 8) = 1.0246160030_dp
7970 xab_pm6fm(43, 9) = 5.8117837906_dp
7971 xab_pm6fm(43, 16) = 1.4965020418_dp
7972 xab_pm6fm(43, 17) = 1.6515829563_dp
7973 xab_pm6fm(43, 32) = 2.1520600319_dp
7974 xab_pm6fm(43, 34) = 2.2026200294_dp
7975 xab_pm6fm(43, 35) = 3.8201301098_dp
7976 xab_pm6fm(44, 1) = 7.1379761696_dp
7977 xab_pm6fm(44, 6) = 1.1349359751_dp
7978 xab_pm6fm(44, 7) = 2.3340940475_dp
7979 xab_pm6fm(44, 8) = 2.9762790203_dp
7980 xab_pm6fm(44, 9) = 6.9471278191_dp
7981 xab_pm6fm(44, 14) = 0.8494300246_dp
7982 xab_pm6fm(44, 15) = 0.0569740012_dp
7983 xab_pm6fm(44, 16) = 1.0066829920_dp
7984 xab_pm6fm(44, 17) = 0.1265860051_dp
7985 xab_pm6fm(44, 32) = 2.1515600681_dp
7986 xab_pm6fm(44, 34) = 2.2021200657_dp
7987 xab_pm6fm(44, 35) = 0.6598809958_dp
7988 xab_pm6fm(44, 44) = 0.0978050008_dp
7989 xab_pm6fm(45, 1) = 2.3061070442_dp
7990 xab_pm6fm(45, 6) = 3.4880790710_dp
7991 xab_pm6fm(45, 7) = 4.0009469986_dp
7992 xab_pm6fm(45, 8) = 10.2986755371_dp
7993 xab_pm6fm(45, 9) = 9.0653839111_dp
7994 xab_pm6fm(45, 14) = 0.8500099778_dp
7995 xab_pm6fm(45, 15) = 1.0381410122_dp
7996 xab_pm6fm(45, 16) = 4.8164100647_dp
7997 xab_pm6fm(45, 17) = 3.5868649483_dp
7998 xab_pm6fm(45, 32) = 2.1521399021_dp
7999 xab_pm6fm(45, 34) = 2.2026998997_dp
8000 xab_pm6fm(45, 35) = 1.5101490021_dp
8001 xab_pm6fm(45, 45) = 2.0701138973_dp
8002 xab_pm6fm(46, 1) = 0.4432690144_dp
8003 xab_pm6fm(46, 6) = 9.8537149429_dp
8004 xab_pm6fm(46, 7) = 0.2497030050_dp
8005 xab_pm6fm(46, 8) = 0.2164029926_dp
8006 xab_pm6fm(46, 9) = 6.9453120232_dp
8007 xab_pm6fm(46, 13) = 1.0572899580_dp
8008 xab_pm6fm(46, 14) = 2.2251040936_dp
8009 xab_pm6fm(46, 15) = 0.0450170003_dp
8010 xab_pm6fm(46, 16) = 0.2552289963_dp
8011 xab_pm6fm(46, 17) = 2.9698910713_dp
8012 xab_pm6fm(46, 35) = 4.6380510330_dp
8013 xab_pm6fm(46, 46) = 0.0519560017_dp
8014 xab_pm6fm(47, 1) = 1.9951679707_dp
8015 xab_pm6fm(47, 6) = 11.3354558945_dp
8016 xab_pm6fm(47, 7) = 19.8037109375_dp
8017 xab_pm6fm(47, 8) = 0.1656610072_dp
8018 xab_pm6fm(47, 9) = 12.6958837509_dp
8019 xab_pm6fm(47, 13) = 0.8965139985_dp
8020 xab_pm6fm(47, 15) = 0.0499319993_dp
8021 xab_pm6fm(47, 16) = 11.1880216599_dp
8022 xab_pm6fm(47, 17) = 23.7654590607_dp
8023 xab_pm6fm(47, 35) = 1.7143690586_dp
8024 xab_pm6fm(47, 47) = 0.5577419996_dp
8025 xab_pm6fm(48, 1) = 11.9142007828_dp
8026 xab_pm6fm(48, 6) = 0.6034410000_dp
8027 xab_pm6fm(48, 7) = 0.1806630045_dp
8028 xab_pm6fm(48, 8) = 0.9261459708_dp
8029 xab_pm6fm(48, 9) = 1.3536649942_dp
8030 xab_pm6fm(48, 14) = 2.2533459663_dp
8031 xab_pm6fm(48, 16) = 0.3613890111_dp
8032 xab_pm6fm(48, 17) = 0.1404239982_dp
8033 xab_pm6fm(48, 35) = 0.2722670138_dp
8034 xab_pm6fm(48, 48) = 18.6179981232_dp
8035 xab_pm6fm(49, 1) = 14.9752931595_dp
8036 xab_pm6fm(49, 6) = 2.1873850822_dp
8037 xab_pm6fm(49, 7) = 3.3699929714_dp
8038 xab_pm6fm(49, 8) = 4.1285829544_dp
8039 xab_pm6fm(49, 9) = 3.7010159492_dp
8040 xab_pm6fm(49, 16) = 6.3411049843_dp
8041 xab_pm6fm(49, 17) = 2.3885519505_dp
8042 xab_pm6fm(49, 31) = 2.4219870567_dp
8043 xab_pm6fm(49, 33) = 6.2083501816_dp
8044 xab_pm6fm(49, 34) = 2.3193230629_dp
8045 xab_pm6fm(49, 35) = 3.7285981178_dp
8046 xab_pm6fm(49, 49) = 8.0634908676_dp
8047 xab_pm6fm(50, 1) = 6.5351619720_dp
8048 xab_pm6fm(50, 6) = 3.3743550777_dp
8049 xab_pm6fm(50, 7) = 1.3918999434_dp
8050 xab_pm6fm(50, 8) = 4.3740167618_dp
8051 xab_pm6fm(50, 9) = 18.5986633301_dp
8052 xab_pm6fm(50, 16) = 2.3148701191_dp
8053 xab_pm6fm(50, 17) = 0.8077819943_dp
8054 xab_pm6fm(50, 32) = 12.3434114456_dp
8055 xab_pm6fm(50, 34) = 3.0618851185_dp
8056 xab_pm6fm(50, 35) = 0.6687980294_dp
8057 xab_pm6fm(50, 50) = 0.2870000005_dp
8058 xab_pm6fm(51, 1) = 0.7953429818_dp
8059 xab_pm6fm(51, 6) = 0.5792120099_dp
8060 xab_pm6fm(51, 7) = 0.0820650011_dp
8061 xab_pm6fm(51, 8) = 0.6342340112_dp
8062 xab_pm6fm(51, 9) = 0.6502770185_dp
8063 xab_pm6fm(51, 13) = 1.6166900396_dp
8064 xab_pm6fm(51, 14) = 8.7137489319_dp
8065 xab_pm6fm(51, 16) = 0.3969689906_dp
8066 xab_pm6fm(51, 17) = 0.1564749926_dp
8067 xab_pm6fm(51, 25) = 2.2367100716_dp
8068 xab_pm6fm(51, 27) = 2.2760500908_dp
8069 xab_pm6fm(51, 35) = 0.1980440021_dp
8070 xab_pm6fm(51, 43) = 2.2762598991_dp
8071 xab_pm6fm(51, 44) = 2.2757599354_dp
8072 xab_pm6fm(51, 45) = 2.2763400078_dp
8073 xab_pm6fm(51, 49) = 6.6608009338_dp
8074 xab_pm6fm(51, 51) = 0.7248849869_dp
8075 xab_pm6fm(52, 1) = 1.8076790571_dp
8076 xab_pm6fm(52, 6) = 0.9704939723_dp
8077 xab_pm6fm(52, 7) = 0.3585929871_dp
8078 xab_pm6fm(52, 8) = 0.3829259872_dp
8079 xab_pm6fm(52, 9) = 0.2008219957_dp
8080 xab_pm6fm(52, 13) = 2.1068120003_dp
8081 xab_pm6fm(52, 15) = 1.1092890501_dp
8082 xab_pm6fm(52, 16) = 0.9439250231_dp
8083 xab_pm6fm(52, 17) = 0.2854779959_dp
8084 xab_pm6fm(52, 30) = 1.7560700178_dp
8085 xab_pm6fm(52, 32) = 7.0190491676_dp
8086 xab_pm6fm(52, 33) = 0.6857740283_dp
8087 xab_pm6fm(52, 34) = 1.1878260374_dp
8088 xab_pm6fm(52, 35) = 0.3942019939_dp
8089 xab_pm6fm(52, 48) = 1.0859190226_dp
8090 xab_pm6fm(52, 49) = 2.0395820141_dp
8091 xab_pm6fm(52, 50) = 2.9519760609_dp
8092 xab_pm6fm(52, 52) = 0.6424859762_dp
8093 xab_pm6fm(53, 1) = 0.9818980098_dp
8094 xab_pm6fm(53, 2) = 1.6307209730_dp
8095 xab_pm6fm(53, 3) = 4.1685991287_dp
8096 xab_pm6fm(53, 4) = 2.3518979549_dp
8097 xab_pm6fm(53, 5) = 3.1613850594_dp
8098 xab_pm6fm(53, 6) = 0.8101559877_dp
8099 xab_pm6fm(53, 7) = 0.2649030089_dp
8100 xab_pm6fm(53, 8) = 0.8662040234_dp
8101 xab_pm6fm(53, 9) = 0.3924250007_dp
8102 xab_pm6fm(53, 10) = 1.5035680532_dp
8103 xab_pm6fm(53, 11) = 1.9861119986_dp
8104 xab_pm6fm(53, 12) = 3.2769138813_dp
8105 xab_pm6fm(53, 13) = 2.9290800095_dp
8106 xab_pm6fm(53, 14) = 0.7002990246_dp
8107 xab_pm6fm(53, 15) = 3.0472071171_dp
8108 xab_pm6fm(53, 16) = 0.7099289894_dp
8109 xab_pm6fm(53, 17) = 0.3104740083_dp
8110 xab_pm6fm(53, 18) = 0.3053669930_dp
8111 xab_pm6fm(53, 19) = 4.8243532181_dp
8112 xab_pm6fm(53, 20) = 7.6899209023_dp
8113 xab_pm6fm(53, 21) = 3.1142818928_dp
8114 xab_pm6fm(53, 22) = 2.4267470837_dp
8115 xab_pm6fm(53, 23) = 6.1981120110_dp
8116 xab_pm6fm(53, 24) = 2.5985898972_dp
8117 xab_pm6fm(53, 25) = 1.1934100389_dp
8118 xab_pm6fm(53, 26) = 0.5326219797_dp
8119 xab_pm6fm(53, 27) = 1.1052390337_dp
8120 xab_pm6fm(53, 28) = 0.0174589995_dp
8121 xab_pm6fm(53, 29) = 0.0067810002_dp
8122 xab_pm6fm(53, 30) = 0.9766070247_dp
8123 xab_pm6fm(53, 31) = 1.2521680593_dp
8124 xab_pm6fm(53, 32) = 1.3232669830_dp
8125 xab_pm6fm(53, 33) = 0.3108240068_dp
8126 xab_pm6fm(53, 35) = 0.4830540121_dp
8127 xab_pm6fm(53, 36) = 0.2011359930_dp
8128 xab_pm6fm(53, 37) = 4.0924458504_dp
8129 xab_pm6fm(53, 38) = 2.1039409637_dp
8130 xab_pm6fm(53, 39) = 1.0214020014_dp
8131 xab_pm6fm(53, 40) = 4.5139431953_dp
8132 xab_pm6fm(53, 41) = 2.3992979527_dp
8133 xab_pm6fm(53, 42) = 0.1246950030_dp
8134 xab_pm6fm(53, 43) = 0.1105939969_dp
8135 xab_pm6fm(53, 44) = 7.8377099037_dp
8136 xab_pm6fm(53, 45) = 2.3579440117_dp
8137 xab_pm6fm(53, 46) = 3.5220170021_dp
8138 xab_pm6fm(53, 47) = 0.0489040017_dp
8139 xab_pm6fm(53, 48) = 0.3967840075_dp
8140 xab_pm6fm(53, 49) = 5.9478211403_dp
8141 xab_pm6fm(53, 50) = 1.7831629515_dp
8142 xab_pm6fm(53, 51) = 0.3181900084_dp
8143 xab_pm6fm(53, 52) = 1.1011159420_dp
8144 xab_pm6fm(53, 53) = 0.5105419755_dp
8145 xab_pm6fm(54, 1) = 0.7010160089_dp
8146 xab_pm6fm(54, 2) = 2.5994710922_dp
8147 xab_pm6fm(54, 3) = 4.5820808411_dp
8148 xab_pm6fm(54, 4) = 0.6605250239_dp
8149 xab_pm6fm(54, 5) = 1.1006120443_dp
8150 xab_pm6fm(54, 6) = 0.8267269731_dp
8151 xab_pm6fm(54, 7) = 0.9256240129_dp
8152 xab_pm6fm(54, 8) = 0.0353560001_dp
8153 xab_pm6fm(54, 9) = 0.0650110021_dp
8154 xab_pm6fm(54, 10) = 0.2938619852_dp
8155 xab_pm6fm(54, 11) = 8.3682041168_dp
8156 xab_pm6fm(54, 12) = 9.7235717773_dp
8157 xab_pm6fm(54, 13) = 7.4044651985_dp
8158 xab_pm6fm(54, 14) = 16.0919990540_dp
8159 xab_pm6fm(54, 17) = 0.4637579918_dp
8160 xab_pm6fm(54, 18) = 0.0492659993_dp
8161 xab_pm6fm(54, 19) = 1.2248890400_dp
8162 xab_pm6fm(54, 20) = 1.7171210051_dp
8163 xab_pm6fm(54, 35) = 0.4751160145_dp
8164 xab_pm6fm(54, 36) = 0.0497930013_dp
8165 xab_pm6fm(54, 37) = 0.9749649763_dp
8166 xab_pm6fm(54, 53) = 0.1120899990_dp
8167 xab_pm6fm(54, 54) = 0.3444739878_dp
8168 xab_pm6fm(55, 1) = 0.0969009995_dp
8169 xab_pm6fm(55, 5) = 10.3926095963_dp
8170 xab_pm6fm(55, 6) = 24.5146236420_dp
8171 xab_pm6fm(55, 7) = 29.7110767365_dp
8172 xab_pm6fm(55, 8) = 8.1768426895_dp
8173 xab_pm6fm(55, 9) = 22.2334156036_dp
8174 xab_pm6fm(55, 15) = 0.5065119863_dp
8175 xab_pm6fm(55, 16) = 0.0917429999_dp
8176 xab_pm6fm(55, 17) = 4.5319647789_dp
8177 xab_pm6fm(55, 35) = 1.6584270000_dp
8178 xab_pm6fm(55, 53) = 1.0721780062_dp
8179 xab_pm6fm(55, 55) = 25.3200550079_dp
8180 xab_pm6fm(56, 1) = 2.0400040150_dp
8181 xab_pm6fm(56, 6) = 0.1197929978_dp
8182 xab_pm6fm(56, 7) = 0.2079340070_dp
8183 xab_pm6fm(56, 8) = 0.3489449918_dp
8184 xab_pm6fm(56, 9) = 5.5752549171_dp
8185 xab_pm6fm(56, 13) = 9.5390987396_dp
8186 xab_pm6fm(56, 14) = 1.2126599550_dp
8187 xab_pm6fm(56, 16) = 0.2153860033_dp
8188 xab_pm6fm(56, 17) = 0.1601770073_dp
8189 xab_pm6fm(56, 22) = 9.4935302734_dp
8190 xab_pm6fm(56, 35) = 0.8287940025_dp
8191 xab_pm6fm(56, 53) = 0.8355969787_dp
8192 xab_pm6fm(56, 56) = 0.3561860025_dp
8193 xab_pm6fm(57, 1) = 0.6235010028_dp
8194 xab_pm6fm(57, 6) = 0.1086490005_dp
8195 xab_pm6fm(57, 7) = 0.1047779992_dp
8196 xab_pm6fm(57, 8) = 0.5579569936_dp
8197 xab_pm6fm(57, 9) = 2.4019029140_dp
8198 xab_pm6fm(57, 13) = 0.5005400181_dp
8199 xab_pm6fm(57, 14) = 3.2190299034_dp
8200 xab_pm6fm(57, 15) = 0.5416600108_dp
8201 xab_pm6fm(57, 16) = 2.6824119091_dp
8202 xab_pm6fm(57, 17) = 0.2302030027_dp
8203 xab_pm6fm(57, 35) = 0.2385820001_dp
8204 xab_pm6fm(57, 53) = 0.2268829942_dp
8205 xab_pm6fm(57, 57) = 5.1751618385_dp
8206 xab_pm6fm(64, 1) = 0.1358100027_dp
8207 xab_pm6fm(64, 6) = 0.0530400015_dp
8208 xab_pm6fm(64, 7) = 0.2050500065_dp
8209 xab_pm6fm(64, 8) = 0.1757999957_dp
8210 xab_pm6fm(64, 9) = 0.3346300125_dp
8211 xab_pm6fm(64, 13) = 0.5005400181_dp
8212 xab_pm6fm(64, 14) = 3.2190299034_dp
8213 xab_pm6fm(64, 15) = 0.5416600108_dp
8214 xab_pm6fm(64, 16) = 2.6554000378_dp
8215 xab_pm6fm(64, 17) = 0.0899700001_dp
8216 xab_pm6fm(64, 35) = 0.2407400012_dp
8217 xab_pm6fm(64, 53) = 0.2782399952_dp
8218 xab_pm6fm(64, 64) = 2.6703999043_dp
8219 xab_pm6fm(71, 1) = 0.7879199982_dp
8220 xab_pm6fm(71, 6) = 4.4538249969_dp
8221 xab_pm6fm(71, 7) = 2.8608279228_dp
8222 xab_pm6fm(71, 8) = 2.9170761108_dp
8223 xab_pm6fm(71, 15) = 0.5000000000_dp
8224 xab_pm6fm(71, 17) = 12.7570991516_dp
8225 xab_pm6fm(71, 35) = 8.6482744217_dp
8226 xab_pm6fm(71, 53) = 10.0823154449_dp
8227 xab_pm6fm(72, 1) = 3.4273118973_dp
8228 xab_pm6fm(72, 5) = 0.6592699885_dp
8229 xab_pm6fm(72, 6) = 0.3785789907_dp
8230 xab_pm6fm(72, 7) = 0.6557949781_dp
8231 xab_pm6fm(72, 8) = 1.0347180367_dp
8232 xab_pm6fm(72, 9) = 1.6793349981_dp
8233 xab_pm6fm(72, 12) = 4.3302497864_dp
8234 xab_pm6fm(72, 13) = 0.6225200295_dp
8235 xab_pm6fm(72, 14) = 3.3822999001_dp
8236 xab_pm6fm(72, 15) = 0.5055299997_dp
8237 xab_pm6fm(72, 16) = 1.6667599678_dp
8238 xab_pm6fm(72, 17) = 0.7064210176_dp
8239 xab_pm6fm(72, 20) = 4.3195099831_dp
8240 xab_pm6fm(72, 33) = 1.2808200121_dp
8241 xab_pm6fm(72, 35) = 0.6924560070_dp
8242 xab_pm6fm(72, 53) = 0.8209480047_dp
8243 xab_pm6fm(72, 56) = 9.0225200653_dp
8244 xab_pm6fm(72, 72) = 1.0589109659_dp
8245 xab_pm6fm(73, 1) = 2.8276689053_dp
8246 xab_pm6fm(73, 6) = 0.8474389911_dp
8247 xab_pm6fm(73, 7) = 1.0154609680_dp
8248 xab_pm6fm(73, 8) = 1.7510830164_dp
8249 xab_pm6fm(73, 9) = 3.1465198994_dp
8250 xab_pm6fm(73, 11) = 8.2761297226_dp
8251 xab_pm6fm(73, 15) = 6.2618799210_dp
8252 xab_pm6fm(73, 16) = 2.9759800434_dp
8253 xab_pm6fm(73, 17) = 0.5164129734_dp
8254 xab_pm6fm(73, 19) = 2.0267000198_dp
8255 xab_pm6fm(73, 35) = 0.7914450169_dp
8256 xab_pm6fm(73, 53) = 6.5515508652_dp
8257 xab_pm6fm(73, 73) = 10.9870529175_dp
8258 xab_pm6fm(74, 1) = 1.8322700262_dp
8259 xab_pm6fm(74, 6) = 1.1607700586_dp
8260 xab_pm6fm(74, 7) = 0.4783500135_dp
8261 xab_pm6fm(74, 8) = 0.3490099907_dp
8262 xab_pm6fm(74, 9) = 0.2138900012_dp
8263 xab_pm6fm(74, 11) = 8.2760400772_dp
8264 xab_pm6fm(74, 15) = 5.9538598061_dp
8265 xab_pm6fm(74, 16) = 0.4886299968_dp
8266 xab_pm6fm(74, 17) = 0.2779999971_dp
8267 xab_pm6fm(74, 19) = 2.0266098976_dp
8268 xab_pm6fm(74, 35) = 0.3723900020_dp
8269 xab_pm6fm(74, 53) = 1.0773700476_dp
8270 xab_pm6fm(74, 74) = 7.4713897705_dp
8271 xab_pm6fm(75, 1) = 0.3458940089_dp
8272 xab_pm6fm(75, 6) = 0.6906870008_dp
8273 xab_pm6fm(75, 7) = 0.4452129900_dp
8274 xab_pm6fm(75, 8) = 0.6359599829_dp
8275 xab_pm6fm(75, 9) = 0.5359659791_dp
8276 xab_pm6fm(75, 14) = 0.8494499922_dp
8277 xab_pm6fm(75, 15) = 0.9669420123_dp
8278 xab_pm6fm(75, 16) = 0.0688740015_dp
8279 xab_pm6fm(75, 17) = 0.1463190019_dp
8280 xab_pm6fm(75, 32) = 2.1515800953_dp
8281 xab_pm6fm(75, 34) = 2.2021400928_dp
8282 xab_pm6fm(75, 35) = 0.2875280082_dp
8283 xab_pm6fm(75, 51) = 2.2757799625_dp
8284 xab_pm6fm(75, 53) = 3.5592861176_dp
8285 xab_pm6fm(75, 75) = 4.4888520241_dp
8286 xab_pm6fm(76, 1) = 4.3938698769_dp
8287 xab_pm6fm(76, 6) = 0.4984099865_dp
8288 xab_pm6fm(76, 7) = 0.0808700025_dp
8289 xab_pm6fm(76, 8) = 0.1843000054_dp
8290 xab_pm6fm(76, 9) = 0.1400499940_dp
8291 xab_pm6fm(76, 11) = 8.2757501602_dp
8292 xab_pm6fm(76, 15) = 6.0583000183_dp
8293 xab_pm6fm(76, 16) = 4.1860499382_dp
8294 xab_pm6fm(76, 17) = 0.3279199898_dp
8295 xab_pm6fm(76, 19) = 2.0263199806_dp
8296 xab_pm6fm(76, 35) = 0.3824299872_dp
8297 xab_pm6fm(76, 53) = 2.1991899014_dp
8298 xab_pm6fm(76, 76) = 0.8304399848_dp
8299 xab_pm6fm(77, 1) = 0.0580470003_dp
8300 xab_pm6fm(77, 6) = 0.1150470003_dp
8301 xab_pm6fm(77, 7) = 8.5186395645_dp
8302 xab_pm6fm(77, 8) = 9.6254024506_dp
8303 xab_pm6fm(77, 9) = 1.4996390343_dp
8304 xab_pm6fm(77, 11) = 8.2758302689_dp
8305 xab_pm6fm(77, 15) = 6.2846698761_dp
8306 xab_pm6fm(77, 16) = 4.1357321739_dp
8307 xab_pm6fm(77, 17) = 0.2589159906_dp
8308 xab_pm6fm(77, 19) = 2.0264000893_dp
8309 xab_pm6fm(77, 35) = 0.1718789935_dp
8310 xab_pm6fm(77, 53) = 1.4971480370_dp
8311 xab_pm6fm(77, 77) = 11.1751928329_dp
8312 xab_pm6fm(78, 1) = 8.9240150452_dp
8313 xab_pm6fm(78, 6) = 3.4934029579_dp
8314 xab_pm6fm(78, 7) = 0.5407299995_dp
8315 xab_pm6fm(78, 8) = 0.4877560139_dp
8316 xab_pm6fm(78, 9) = 5.6170139313_dp
8317 xab_pm6fm(78, 13) = 1.0569299459_dp
8318 xab_pm6fm(78, 14) = 0.0999900028_dp
8319 xab_pm6fm(78, 15) = 0.2337120026_dp
8320 xab_pm6fm(78, 16) = 2.2242629528_dp
8321 xab_pm6fm(78, 17) = 0.3410010040_dp
8322 xab_pm6fm(78, 35) = 0.5203610063_dp
8323 xab_pm6fm(78, 53) = 4.6012477875_dp
8324 xab_pm6fm(78, 78) = 9.0102519989_dp
8325 xab_pm6fm(79, 1) = 2.6052830219_dp
8326 xab_pm6fm(79, 6) = 21.4856338501_dp
8327 xab_pm6fm(79, 7) = 0.2220589966_dp
8328 xab_pm6fm(79, 8) = 0.0771920010_dp
8329 xab_pm6fm(79, 9) = 9.5943841934_dp
8330 xab_pm6fm(79, 13) = 1.0571399927_dp
8331 xab_pm6fm(79, 15) = 0.0670010000_dp
8332 xab_pm6fm(79, 16) = 21.6191444397_dp
8333 xab_pm6fm(79, 17) = 2.2577021122_dp
8334 xab_pm6fm(79, 35) = 0.0042369999_dp
8335 xab_pm6fm(79, 53) = 0.0088160001_dp
8336 xab_pm6fm(79, 79) = 0.0130909998_dp
8337 xab_pm6fm(80, 1) = 0.7993990183_dp
8338 xab_pm6fm(80, 6) = 0.1471280009_dp
8339 xab_pm6fm(80, 7) = 0.0502399988_dp
8340 xab_pm6fm(80, 8) = 0.2407200038_dp
8341 xab_pm6fm(80, 9) = 0.1138269976_dp
8342 xab_pm6fm(80, 14) = 3.6807401180_dp
8343 xab_pm6fm(80, 15) = 0.2149509937_dp
8344 xab_pm6fm(80, 16) = 0.3473829925_dp
8345 xab_pm6fm(80, 17) = 0.0536600016_dp
8346 xab_pm6fm(80, 22) = 2.9572000504_dp
8347 xab_pm6fm(80, 35) = 0.1723629981_dp
8348 xab_pm6fm(80, 52) = 0.2127320021_dp
8349 xab_pm6fm(80, 53) = 0.3420580029_dp
8350 xab_pm6fm(80, 80) = 0.4232760072_dp
8351 xab_pm6fm(81, 1) = 0.1382050067_dp
8352 xab_pm6fm(81, 5) = 10.5043382645_dp
8353 xab_pm6fm(81, 6) = 0.5828949809_dp
8354 xab_pm6fm(81, 7) = 0.1588120013_dp
8355 xab_pm6fm(81, 8) = 0.6369060278_dp
8356 xab_pm6fm(81, 9) = 0.2261659950_dp
8357 xab_pm6fm(81, 16) = 0.3034259975_dp
8358 xab_pm6fm(81, 17) = 0.1620370001_dp
8359 xab_pm6fm(81, 35) = 0.2968359888_dp
8360 xab_pm6fm(81, 53) = 0.4300329983_dp
8361 xab_pm6fm(81, 81) = 9.5351266861_dp
8362 xab_pm6fm(82, 1) = 0.8400959969_dp
8363 xab_pm6fm(82, 3) = 1.2850639820_dp
8364 xab_pm6fm(82, 5) = 1.1381570101_dp
8365 xab_pm6fm(82, 6) = 0.4046559930_dp
8366 xab_pm6fm(82, 7) = 0.3357869983_dp
8367 xab_pm6fm(82, 8) = 0.7825059891_dp
8368 xab_pm6fm(82, 9) = 8.3685617447_dp
8369 xab_pm6fm(82, 15) = 5.0331997871_dp
8370 xab_pm6fm(82, 16) = 0.1751500070_dp
8371 xab_pm6fm(82, 17) = 0.1648139954_dp
8372 xab_pm6fm(82, 23) = 1.0000000000_dp
8373 xab_pm6fm(82, 24) = 1.0291099548_dp
8374 xab_pm6fm(82, 30) = 1.0000000000_dp
8375 xab_pm6fm(82, 34) = 0.1111949980_dp
8376 xab_pm6fm(82, 35) = 0.1482290030_dp
8377 xab_pm6fm(82, 41) = 1.0000000000_dp
8378 xab_pm6fm(82, 42) = 5.0000000000_dp
8379 xab_pm6fm(82, 52) = 0.8090419769_dp
8380 xab_pm6fm(82, 53) = 0.2674260139_dp
8381 xab_pm6fm(82, 82) = 2.3623430729_dp
8382 xab_pm6fm(83, 1) = 1.3974620104_dp
8383 xab_pm6fm(83, 3) = 0.6953200102_dp
8384 xab_pm6fm(83, 6) = 0.5761790276_dp
8385 xab_pm6fm(83, 7) = 0.1527380049_dp
8386 xab_pm6fm(83, 8) = 0.3330419958_dp
8387 xab_pm6fm(83, 9) = 1.0353239775_dp
8388 xab_pm6fm(83, 16) = 0.6209970117_dp
8389 xab_pm6fm(83, 17) = 0.3268710077_dp
8390 xab_pm6fm(83, 34) = 0.6512079835_dp
8391 xab_pm6fm(83, 35) = 0.3811700046_dp
8392 xab_pm6fm(83, 53) = 0.8623769879_dp
8393 xab_pm6fm(83, 83) = 1.1682139635_dp
8394
8395 aab_pm6fm(1, 1) = 4.7169_dp
8396 aab_pm6fm(2, 1) = 2.9898810387_dp
8397 aab_pm6fm(2, 2) = 3.7835590839_dp
8398 aab_pm6fm(3, 1) = 2.1362650394_dp
8399 aab_pm6fm(3, 2) = 3.1124029160_dp
8400 aab_pm6fm(3, 3) = 4.7146739960_dp
8401 aab_pm6fm(4, 1) = 2.4754180908_dp
8402 aab_pm6fm(4, 2) = 3.3067018986_dp
8403 aab_pm6fm(4, 3) = 2.2367279530_dp
8404 aab_pm6fm(4, 4) = 1.4999070168_dp
8405 aab_pm6fm(5, 1) = 2.6152310371_dp
8406 aab_pm6fm(5, 2) = 3.1631400585_dp
8407 aab_pm6fm(5, 3) = 3.7593970299_dp
8408 aab_pm6fm(5, 4) = 1.8889980316_dp
8409 aab_pm6fm(5, 5) = 3.3186240196_dp
8410 aab_pm6fm(6, 1) = 1.0278060000_dp
8411 aab_pm6fm(6, 2) = 3.0427050591_dp
8412 aab_pm6fm(6, 3) = 3.2418739796_dp
8413 aab_pm6fm(6, 4) = 4.2128820419_dp
8414 aab_pm6fm(6, 5) = 2.9190070629_dp
8415 aab_pm6fm(6, 6) = 2.6137130260_dp
8416 aab_pm6fm(7, 1) = 0.9694060087_dp
8417 aab_pm6fm(7, 2) = 2.8143389225_dp
8418 aab_pm6fm(7, 3) = 2.6406230927_dp
8419 aab_pm6fm(7, 4) = 2.5808949471_dp
8420 aab_pm6fm(7, 5) = 2.4770040512_dp
8421 aab_pm6fm(7, 6) = 2.6861081123_dp
8422 aab_pm6fm(7, 7) = 2.5745019913_dp
8423 aab_pm6fm(8, 1) = 1.9896_dp
8424 aab_pm6fm(8, 2) = 3.6537749767_dp
8425 aab_pm6fm(8, 3) = 2.5844419003_dp
8426 aab_pm6fm(8, 4) = 3.0518670082_dp
8427 aab_pm6fm(8, 5) = 2.6953508854_dp
8428 aab_pm6fm(8, 6) = 2.8896069527_dp
8429 aab_pm6fm(8, 7) = 2.7842919827_dp
8430 aab_pm6fm(8, 8) = 2.5750_dp
8431 aab_pm6fm(9, 1) = 3.1367399693_dp
8432 aab_pm6fm(9, 2) = 2.8565430641_dp
8433 aab_pm6fm(9, 3) = 3.0439009666_dp
8434 aab_pm6fm(9, 4) = 3.7269229889_dp
8435 aab_pm6fm(9, 5) = 2.8238370419_dp
8436 aab_pm6fm(9, 6) = 3.0276000500_dp
8437 aab_pm6fm(9, 7) = 2.8566460609_dp
8438 aab_pm6fm(9, 8) = 3.0154440403_dp
8439 aab_pm6fm(9, 9) = 3.1757590771_dp
8440 aab_pm6fm(10, 1) = 5.9996800423_dp
8441 aab_pm6fm(10, 2) = 3.6777579784_dp
8442 aab_pm6fm(10, 3) = 2.1936659813_dp
8443 aab_pm6fm(10, 4) = 1.3165880442_dp
8444 aab_pm6fm(10, 5) = 2.7561900616_dp
8445 aab_pm6fm(10, 6) = 3.4411880970_dp
8446 aab_pm6fm(10, 7) = 4.4263701439_dp
8447 aab_pm6fm(10, 8) = 2.8895869255_dp
8448 aab_pm6fm(10, 9) = 3.6756110191_dp
8449 aab_pm6fm(10, 10) = 3.9745669365_dp
8450 aab_pm6fm(11, 1) = 0.5003259778_dp
8451 aab_pm6fm(11, 2) = 1.7030290365_dp
8452 aab_pm6fm(11, 3) = 1.2672990561_dp
8453 aab_pm6fm(11, 4) = 1.2554800510_dp
8454 aab_pm6fm(11, 5) = 1.5699609518_dp
8455 aab_pm6fm(11, 6) = 2.1960499287_dp
8456 aab_pm6fm(11, 7) = 2.4943840504_dp
8457 aab_pm6fm(11, 8) = 1.9814490080_dp
8458 aab_pm6fm(11, 9) = 2.6195509434_dp
8459 aab_pm6fm(11, 10) = 1.7742359638_dp
8460 aab_pm6fm(11, 11) = 0.4464350045_dp
8461 aab_pm6fm(12, 1) = 2.6515939236_dp
8462 aab_pm6fm(12, 2) = 2.2106029987_dp
8463 aab_pm6fm(12, 3) = 1.1843800545_dp
8464 aab_pm6fm(12, 4) = 1.5575909615_dp
8465 aab_pm6fm(12, 5) = 2.5274410248_dp
8466 aab_pm6fm(12, 6) = 3.0409460068_dp
8467 aab_pm6fm(12, 7) = 2.0791249275_dp
8468 aab_pm6fm(12, 8) = 2.2515199184_dp
8469 aab_pm6fm(12, 9) = 3.3622078896_dp
8470 aab_pm6fm(12, 10) = 2.0316760540_dp
8471 aab_pm6fm(12, 11) = 1.5067729950_dp
8472 aab_pm6fm(12, 12) = 1.0935729742_dp
8473 aab_pm6fm(13, 1) = 2.0259959698_dp
8474 aab_pm6fm(13, 2) = 2.2558300495_dp
8475 aab_pm6fm(13, 3) = 1.5815930367_dp
8476 aab_pm6fm(13, 4) = 1.9382369518_dp
8477 aab_pm6fm(13, 5) = 2.0595688820_dp
8478 aab_pm6fm(13, 6) = 2.2674400806_dp
8479 aab_pm6fm(13, 7) = 2.0097539425_dp
8480 aab_pm6fm(13, 8) = 2.4986600876_dp
8481 aab_pm6fm(13, 9) = 3.0842580795_dp
8482 aab_pm6fm(13, 10) = 2.4478690624_dp
8483 aab_pm6fm(13, 11) = 1.2028709650_dp
8484 aab_pm6fm(13, 12) = 1.9725300074_dp
8485 aab_pm6fm(13, 13) = 1.3877140284_dp
8486 aab_pm6fm(14, 1) = 1.8969500065_dp
8487 aab_pm6fm(14, 2) = 2.0404980183_dp
8488 aab_pm6fm(14, 3) = 1.7896089554_dp
8489 aab_pm6fm(14, 4) = 1.2631319761_dp
8490 aab_pm6fm(14, 5) = 1.9826530218_dp
8491 aab_pm6fm(14, 6) = 1.9844980240_dp
8492 aab_pm6fm(14, 7) = 1.8189879656_dp
8493 aab_pm6fm(14, 8) = 1.9235999584_dp
8494 aab_pm6fm(14, 9) = 2.1310279369_dp
8495 aab_pm6fm(14, 10) = 2.8677840233_dp
8496 aab_pm6fm(14, 11) = 2.0076150894_dp
8497 aab_pm6fm(14, 12) = 3.1397490501_dp
8498 aab_pm6fm(14, 13) = 1.8999999762_dp
8499 aab_pm6fm(14, 14) = 1.3289999962_dp
8500 aab_pm6fm(15, 1) = 1.9265370369_dp
8501 aab_pm6fm(15, 2) = 2.0931580067_dp
8502 aab_pm6fm(15, 3) = 1.3945440054_dp
8503 aab_pm6fm(15, 4) = 1.8000700474_dp
8504 aab_pm6fm(15, 5) = 1.9231679440_dp
8505 aab_pm6fm(15, 6) = 1.9946529865_dp
8506 aab_pm6fm(15, 7) = 2.1470420361_dp
8507 aab_pm6fm(15, 8) = 2.2207679749_dp
8508 aab_pm6fm(15, 9) = 2.2343559265_dp
8509 aab_pm6fm(15, 10) = 2.2190361023_dp
8510 aab_pm6fm(15, 11) = 1.5003199577_dp
8511 aab_pm6fm(15, 12) = 1.3837729692_dp
8512 aab_pm6fm(15, 13) = 1.9807269573_dp
8513 aab_pm6fm(15, 14) = 3.3134660721_dp
8514 aab_pm6fm(15, 15) = 1.5057920218_dp
8515 aab_pm6fm(16, 1) = 2.2159750462_dp
8516 aab_pm6fm(16, 2) = 1.9591490030_dp
8517 aab_pm6fm(16, 3) = 2.2942750454_dp
8518 aab_pm6fm(16, 4) = 2.7817358971_dp
8519 aab_pm6fm(16, 5) = 2.4036960602_dp
8520 aab_pm6fm(16, 6) = 2.2103049755_dp
8521 aab_pm6fm(16, 7) = 2.2899899483_dp
8522 aab_pm6fm(16, 8) = 2.3832890987_dp
8523 aab_pm6fm(16, 9) = 2.1871860027_dp
8524 aab_pm6fm(16, 10) = 2.7870581150_dp
8525 aab_pm6fm(16, 11) = 1.4008500576_dp
8526 aab_pm6fm(16, 12) = 1.5001629591_dp
8527 aab_pm6fm(16, 13) = 1.9767049551_dp
8528 aab_pm6fm(16, 14) = 1.8859159946_dp
8529 aab_pm6fm(16, 15) = 1.5953249931_dp
8530 aab_pm6fm(16, 16) = 1.7945560217_dp
8531 aab_pm6fm(17, 1) = 2.4028859138_dp
8532 aab_pm6fm(17, 2) = 1.6716769934_dp
8533 aab_pm6fm(17, 3) = 2.7830009460_dp
8534 aab_pm6fm(17, 4) = 2.8226759434_dp
8535 aab_pm6fm(17, 5) = 2.2593228817_dp
8536 aab_pm6fm(17, 6) = 2.1621971130_dp
8537 aab_pm6fm(17, 7) = 2.1721339226_dp
8538 aab_pm6fm(17, 8) = 2.3232359886_dp
8539 aab_pm6fm(17, 9) = 2.3132700920_dp
8540 aab_pm6fm(17, 10) = 1.7031509876_dp
8541 aab_pm6fm(17, 11) = 1.8164290190_dp
8542 aab_pm6fm(17, 12) = 2.3918058872_dp
8543 aab_pm6fm(17, 13) = 2.1259388924_dp
8544 aab_pm6fm(17, 14) = 1.6849780083_dp
8545 aab_pm6fm(17, 15) = 1.4683059454_dp
8546 aab_pm6fm(17, 16) = 1.7154350281_dp
8547 aab_pm6fm(17, 17) = 1.8232389688_dp
8548 aab_pm6fm(18, 1) = 4.0561671257_dp
8549 aab_pm6fm(18, 2) = 2.7165620327_dp
8550 aab_pm6fm(18, 3) = 3.1228950024_dp
8551 aab_pm6fm(18, 4) = 3.0440070629_dp
8552 aab_pm6fm(18, 5) = 2.4154710770_dp
8553 aab_pm6fm(18, 6) = 1.4713089466_dp
8554 aab_pm6fm(18, 7) = 2.3268051147_dp
8555 aab_pm6fm(18, 8) = 2.2406730652_dp
8556 aab_pm6fm(18, 9) = 3.9206581116_dp
8557 aab_pm6fm(18, 10) = 2.9637470245_dp
8558 aab_pm6fm(18, 11) = 2.1676769257_dp
8559 aab_pm6fm(18, 12) = 2.0926640034_dp
8560 aab_pm6fm(18, 13) = 2.6451649666_dp
8561 aab_pm6fm(18, 14) = 1.7803499699_dp
8562 aab_pm6fm(18, 15) = 4.3725161552_dp
8563 aab_pm6fm(18, 16) = 2.0493979454_dp
8564 aab_pm6fm(18, 17) = 2.5544490814_dp
8565 aab_pm6fm(18, 18) = 2.3064320087_dp
8566 aab_pm6fm(19, 1) = 0.6481729746_dp
8567 aab_pm6fm(19, 2) = 1.4185010195_dp
8568 aab_pm6fm(19, 3) = 1.0364869833_dp
8569 aab_pm6fm(19, 4) = 1.9318879843_dp
8570 aab_pm6fm(19, 5) = 2.0317680836_dp
8571 aab_pm6fm(19, 6) = 2.2417569160_dp
8572 aab_pm6fm(19, 7) = 2.3258590698_dp
8573 aab_pm6fm(19, 8) = 1.5085710287_dp
8574 aab_pm6fm(19, 9) = 3.1828169823_dp
8575 aab_pm6fm(19, 10) = 1.1380209923_dp
8576 aab_pm6fm(19, 11) = 0.8843070269_dp
8577 aab_pm6fm(19, 12) = 0.8848099709_dp
8578 aab_pm6fm(19, 13) = 1.9760760069_dp
8579 aab_pm6fm(19, 14) = 1.6759300232_dp
8580 aab_pm6fm(19, 15) = 1.4437379837_dp
8581 aab_pm6fm(19, 16) = 2.5121560097_dp
8582 aab_pm6fm(19, 17) = 1.6221630573_dp
8583 aab_pm6fm(19, 18) = 2.3028030396_dp
8584 aab_pm6fm(19, 19) = 1.4355139732_dp
8585 aab_pm6fm(20, 1) = 2.1418590546_dp
8586 aab_pm6fm(20, 2) = 1.7198469639_dp
8587 aab_pm6fm(20, 5) = 1.7000099421_dp
8588 aab_pm6fm(20, 6) = 1.0353050232_dp
8589 aab_pm6fm(20, 7) = 2.3866000175_dp
8590 aab_pm6fm(20, 8) = 3.2638969421_dp
8591 aab_pm6fm(20, 9) = 2.6450529099_dp
8592 aab_pm6fm(20, 10) = 0.9545300007_dp
8593 aab_pm6fm(20, 11) = 3.1071040630_dp
8594 aab_pm6fm(20, 12) = 2.2997999191_dp
8595 aab_pm6fm(20, 13) = 1.6125650406_dp
8596 aab_pm6fm(20, 14) = 1.2187880278_dp
8597 aab_pm6fm(20, 15) = 1.0241420269_dp
8598 aab_pm6fm(20, 16) = 0.9581710100_dp
8599 aab_pm6fm(20, 17) = 2.3833909035_dp
8600 aab_pm6fm(20, 18) = 1.0348809958_dp
8601 aab_pm6fm(20, 19) = 1.1191999912_dp
8602 aab_pm6fm(20, 20) = 1.8896739483_dp
8603 aab_pm6fm(21, 1) = 1.1794849634_dp
8604 aab_pm6fm(21, 6) = 2.6304900646_dp
8605 aab_pm6fm(21, 7) = 2.2700040340_dp
8606 aab_pm6fm(21, 8) = 2.2565159798_dp
8607 aab_pm6fm(21, 9) = 3.1079850197_dp
8608 aab_pm6fm(21, 13) = 1.0035500526_dp
8609 aab_pm6fm(21, 14) = 2.0168700218_dp
8610 aab_pm6fm(21, 15) = 0.8681650162_dp
8611 aab_pm6fm(21, 16) = 0.4229390025_dp
8612 aab_pm6fm(21, 17) = 2.1414740086_dp
8613 aab_pm6fm(21, 21) = 1.1328380108_dp
8614 aab_pm6fm(22, 1) = 0.8326690197_dp
8615 aab_pm6fm(22, 5) = 1.6287100315_dp
8616 aab_pm6fm(22, 6) = 1.5979729891_dp
8617 aab_pm6fm(22, 7) = 1.6786860228_dp
8618 aab_pm6fm(22, 8) = 1.7891180515_dp
8619 aab_pm6fm(22, 9) = 2.3070869446_dp
8620 aab_pm6fm(22, 12) = 1.9113399982_dp
8621 aab_pm6fm(22, 13) = 1.3694859743_dp
8622 aab_pm6fm(22, 14) = 2.8560380936_dp
8623 aab_pm6fm(22, 15) = 2.1519289017_dp
8624 aab_pm6fm(22, 16) = 1.8464390039_dp
8625 aab_pm6fm(22, 17) = 1.4610340595_dp
8626 aab_pm6fm(22, 20) = 2.0000000000_dp
8627 aab_pm6fm(22, 22) = 2.6485970020_dp
8628 aab_pm6fm(23, 1) = 1.2801330090_dp
8629 aab_pm6fm(23, 6) = 2.7898550034_dp
8630 aab_pm6fm(23, 7) = 1.6075400114_dp
8631 aab_pm6fm(23, 8) = 1.6239730120_dp
8632 aab_pm6fm(23, 9) = 1.8251600266_dp
8633 aab_pm6fm(23, 11) = 2.5510098934_dp
8634 aab_pm6fm(23, 15) = 2.5491540432_dp
8635 aab_pm6fm(23, 16) = 2.7041239738_dp
8636 aab_pm6fm(23, 17) = 1.6885290146_dp
8637 aab_pm6fm(23, 19) = 4.5213599205_dp
8638 aab_pm6fm(23, 23) = 4.8323907852_dp
8639 aab_pm6fm(24, 1) = 0.8826609850_dp
8640 aab_pm6fm(24, 6) = 3.6567540169_dp
8641 aab_pm6fm(24, 7) = 3.0291860104_dp
8642 aab_pm6fm(24, 8) = 2.5000000000_dp
8643 aab_pm6fm(24, 9) = 2.7165210247_dp
8644 aab_pm6fm(24, 11) = 2.2950561047_dp
8645 aab_pm6fm(24, 14) = 1.8607599735_dp
8646 aab_pm6fm(24, 15) = 1.6953829527_dp
8647 aab_pm6fm(24, 16) = 2.2609779835_dp
8648 aab_pm6fm(24, 17) = 2.1526179314_dp
8649 aab_pm6fm(24, 19) = 2.0000000000_dp
8650 aab_pm6fm(24, 24) = 4.6554188728_dp
8651 aab_pm6fm(25, 1) = 2.3099400997_dp
8652 aab_pm6fm(25, 6) = 3.0007500648_dp
8653 aab_pm6fm(25, 7) = 2.9214699268_dp
8654 aab_pm6fm(25, 8) = 2.5775399208_dp
8655 aab_pm6fm(25, 9) = 2.7919499874_dp
8656 aab_pm6fm(25, 13) = 1.7683600187_dp
8657 aab_pm6fm(25, 14) = 1.9379589558_dp
8658 aab_pm6fm(25, 15) = 1.9470200539_dp
8659 aab_pm6fm(25, 16) = 2.4825100899_dp
8660 aab_pm6fm(25, 17) = 1.6570099592_dp
8661 aab_pm6fm(25, 20) = 1.4914400578_dp
8662 aab_pm6fm(25, 25) = 2.6654200554_dp
8663 aab_pm6fm(26, 1) = 0.8544880152_dp
8664 aab_pm6fm(26, 6) = 3.9913430214_dp
8665 aab_pm6fm(26, 7) = 2.5004858971_dp
8666 aab_pm6fm(26, 8) = 1.7263129950_dp
8667 aab_pm6fm(26, 9) = 4.2947068214_dp
8668 aab_pm6fm(26, 15) = 2.5675339699_dp
8669 aab_pm6fm(26, 16) = 0.9889910221_dp
8670 aab_pm6fm(26, 17) = 1.2297929525_dp
8671 aab_pm6fm(26, 19) = 2.0000000000_dp
8672 aab_pm6fm(26, 26) = 2.7207849026_dp
8673 aab_pm6fm(27, 1) = 2.9665179253_dp
8674 aab_pm6fm(27, 6) = 3.7162330151_dp
8675 aab_pm6fm(27, 7) = 3.6186380386_dp
8676 aab_pm6fm(27, 8) = 3.7269110680_dp
8677 aab_pm6fm(27, 9) = 3.9563469887_dp
8678 aab_pm6fm(27, 14) = 2.4698050022_dp
8679 aab_pm6fm(27, 15) = 1.1525050402_dp
8680 aab_pm6fm(27, 16) = 2.4292550087_dp
8681 aab_pm6fm(27, 17) = 3.2174971104_dp
8682 aab_pm6fm(27, 27) = 3.2881660461_dp
8683 aab_pm6fm(28, 1) = 2.6352798939_dp
8684 aab_pm6fm(28, 6) = 4.2855129242_dp
8685 aab_pm6fm(28, 7) = 3.8452150822_dp
8686 aab_pm6fm(28, 8) = 2.9372320175_dp
8687 aab_pm6fm(28, 9) = 3.4402410984_dp
8688 aab_pm6fm(28, 14) = 2.0688810349_dp
8689 aab_pm6fm(28, 15) = 3.2602829933_dp
8690 aab_pm6fm(28, 16) = 2.0027520657_dp
8691 aab_pm6fm(28, 17) = 2.2005119324_dp
8692 aab_pm6fm(28, 28) = 1.0979599953_dp
8693 aab_pm6fm(29, 1) = 2.3353590965_dp
8694 aab_pm6fm(29, 6) = 4.6387729645_dp
8695 aab_pm6fm(29, 7) = 4.2143368721_dp
8696 aab_pm6fm(29, 8) = 3.9599509239_dp
8697 aab_pm6fm(29, 9) = 4.4788317680_dp
8698 aab_pm6fm(29, 15) = 0.2106399983_dp
8699 aab_pm6fm(29, 16) = 0.2731119990_dp
8700 aab_pm6fm(29, 17) = 2.7765309811_dp
8701 aab_pm6fm(29, 29) = 3.6168460846_dp
8702 aab_pm6fm(30, 1) = 1.9878909588_dp
8703 aab_pm6fm(30, 6) = 1.8023270369_dp
8704 aab_pm6fm(30, 7) = 1.8445789814_dp
8705 aab_pm6fm(30, 8) = 2.3350539207_dp
8706 aab_pm6fm(30, 9) = 2.4100210667_dp
8707 aab_pm6fm(30, 14) = 1.8320579529_dp
8708 aab_pm6fm(30, 15) = 1.2204799652_dp
8709 aab_pm6fm(30, 16) = 1.4550000429_dp
8710 aab_pm6fm(30, 17) = 1.6251759529_dp
8711 aab_pm6fm(30, 20) = 1.1191799641_dp
8712 aab_pm6fm(30, 30) = 0.9290000200_dp
8713 aab_pm6fm(31, 1) = 1.8473500013_dp
8714 aab_pm6fm(31, 6) = 2.3254098892_dp
8715 aab_pm6fm(31, 7) = 2.1218199730_dp
8716 aab_pm6fm(31, 8) = 2.3483469486_dp
8717 aab_pm6fm(31, 9) = 2.6798689365_dp
8718 aab_pm6fm(31, 14) = 1.9137799740_dp
8719 aab_pm6fm(31, 15) = 2.9796500206_dp
8720 aab_pm6fm(31, 16) = 2.2321081161_dp
8721 aab_pm6fm(31, 17) = 2.0247099400_dp
8722 aab_pm6fm(31, 31) = 1.3346430063_dp
8723 aab_pm6fm(32, 1) = 2.2067930698_dp
8724 aab_pm6fm(32, 6) = 2.2574689388_dp
8725 aab_pm6fm(32, 7) = 1.9882260561_dp
8726 aab_pm6fm(32, 8) = 2.1394131184_dp
8727 aab_pm6fm(32, 9) = 2.3847770691_dp
8728 aab_pm6fm(32, 14) = 0.2997210026_dp
8729 aab_pm6fm(32, 15) = 2.4692909718_dp
8730 aab_pm6fm(32, 16) = 2.0245881081_dp
8731 aab_pm6fm(32, 17) = 1.7712279558_dp
8732 aab_pm6fm(32, 25) = 2.3828339577_dp
8733 aab_pm6fm(32, 27) = 2.8526101112_dp
8734 aab_pm6fm(32, 32) = 2.0190000534_dp
8735 aab_pm6fm(33, 1) = 1.9935270548_dp
8736 aab_pm6fm(33, 6) = 1.8550690413_dp
8737 aab_pm6fm(33, 7) = 1.4965430498_dp
8738 aab_pm6fm(33, 8) = 2.0039501190_dp
8739 aab_pm6fm(33, 9) = 2.0125830173_dp
8740 aab_pm6fm(33, 13) = 1.1527860165_dp
8741 aab_pm6fm(33, 14) = 1.9155999422_dp
8742 aab_pm6fm(33, 16) = 1.9543679953_dp
8743 aab_pm6fm(33, 17) = 1.6910699606_dp
8744 aab_pm6fm(33, 22) = 1.9329110384_dp
8745 aab_pm6fm(33, 27) = 3.3681399822_dp
8746 aab_pm6fm(33, 30) = 1.4591300488_dp
8747 aab_pm6fm(33, 31) = 1.7309770584_dp
8748 aab_pm6fm(33, 33) = 1.5882639885_dp
8749 aab_pm6fm(34, 1) = 2.0350680351_dp
8750 aab_pm6fm(34, 6) = 2.3871181011_dp
8751 aab_pm6fm(34, 7) = 1.9377640486_dp
8752 aab_pm6fm(34, 8) = 2.4842629433_dp
8753 aab_pm6fm(34, 9) = 2.3021800518_dp
8754 aab_pm6fm(34, 14) = 1.5298169851_dp
8755 aab_pm6fm(34, 15) = 1.0481829643_dp
8756 aab_pm6fm(34, 16) = 1.4796060324_dp
8757 aab_pm6fm(34, 17) = 2.1288609505_dp
8758 aab_pm6fm(34, 25) = 2.6480379105_dp
8759 aab_pm6fm(34, 27) = 2.5234498978_dp
8760 aab_pm6fm(34, 30) = 1.1862419844_dp
8761 aab_pm6fm(34, 32) = 2.6690568924_dp
8762 aab_pm6fm(34, 33) = 1.6652799845_dp
8763 aab_pm6fm(34, 34) = 1.7958940268_dp
8764 aab_pm6fm(35, 1) = 2.1928029060_dp
8765 aab_pm6fm(35, 2) = 2.1282749176_dp
8766 aab_pm6fm(35, 3) = 2.0744409561_dp
8767 aab_pm6fm(35, 4) = 2.3671460152_dp
8768 aab_pm6fm(35, 5) = 2.3078899384_dp
8769 aab_pm6fm(35, 6) = 2.0150859356_dp
8770 aab_pm6fm(35, 7) = 4.2249011993_dp
8771 aab_pm6fm(35, 8) = 2.2830460072_dp
8772 aab_pm6fm(35, 9) = 2.0317649841_dp
8773 aab_pm6fm(35, 10) = 2.4641718864_dp
8774 aab_pm6fm(35, 11) = 1.6222180128_dp
8775 aab_pm6fm(35, 12) = 2.1956970692_dp
8776 aab_pm6fm(35, 13) = 1.8941409588_dp
8777 aab_pm6fm(35, 14) = 1.5708249807_dp
8778 aab_pm6fm(35, 15) = 1.4021389484_dp
8779 aab_pm6fm(35, 16) = 1.5098739862_dp
8780 aab_pm6fm(35, 17) = 1.7103309631_dp
8781 aab_pm6fm(35, 18) = 2.4508008957_dp
8782 aab_pm6fm(35, 19) = 1.6160930395_dp
8783 aab_pm6fm(35, 20) = 2.0784049034_dp
8784 aab_pm6fm(35, 21) = 1.7934859991_dp
8785 aab_pm6fm(35, 22) = 1.6748470068_dp
8786 aab_pm6fm(35, 23) = 1.9029040337_dp
8787 aab_pm6fm(35, 24) = 1.5660279989_dp
8788 aab_pm6fm(35, 25) = 2.2838199139_dp
8789 aab_pm6fm(35, 26) = 3.6417820454_dp
8790 aab_pm6fm(35, 27) = 2.6326880455_dp
8791 aab_pm6fm(35, 28) = 2.7721359730_dp
8792 aab_pm6fm(35, 29) = 5.8264069557_dp
8793 aab_pm6fm(35, 30) = 1.4161200523_dp
8794 aab_pm6fm(35, 31) = 1.8191050291_dp
8795 aab_pm6fm(35, 32) = 1.6023659706_dp
8796 aab_pm6fm(35, 33) = 1.5201699734_dp
8797 aab_pm6fm(35, 34) = 1.4837130308_dp
8798 aab_pm6fm(35, 35) = 1.7581460476_dp
8799 aab_pm6fm(36, 1) = 3.7704529762_dp
8800 aab_pm6fm(36, 2) = 1.9969429970_dp
8801 aab_pm6fm(36, 3) = 3.3145620823_dp
8802 aab_pm6fm(36, 4) = 3.2530479431_dp
8803 aab_pm6fm(36, 5) = 2.3631689548_dp
8804 aab_pm6fm(36, 6) = 2.0767381191_dp
8805 aab_pm6fm(36, 7) = 1.6440520287_dp
8806 aab_pm6fm(36, 8) = 0.2922999859_dp
8807 aab_pm6fm(36, 9) = 3.4523210526_dp
8808 aab_pm6fm(36, 10) = 2.8136789799_dp
8809 aab_pm6fm(36, 11) = 2.4805979729_dp
8810 aab_pm6fm(36, 12) = 1.3914870024_dp
8811 aab_pm6fm(36, 13) = 2.4671308994_dp
8812 aab_pm6fm(36, 14) = 1.7640999556_dp
8813 aab_pm6fm(36, 17) = 1.8849740028_dp
8814 aab_pm6fm(36, 18) = 1.9951250553_dp
8815 aab_pm6fm(36, 19) = 2.1824870110_dp
8816 aab_pm6fm(36, 20) = 1.3051970005_dp
8817 aab_pm6fm(36, 35) = 1.5290060043_dp
8818 aab_pm6fm(36, 36) = 1.1353189945_dp
8819 aab_pm6fm(37, 1) = 2.4435560703_dp
8820 aab_pm6fm(37, 2) = 1.2707409859_dp
8821 aab_pm6fm(37, 5) = 5.5322389603_dp
8822 aab_pm6fm(37, 6) = 2.7658300400_dp
8823 aab_pm6fm(37, 7) = 0.7610470057_dp
8824 aab_pm6fm(37, 8) = 1.3349080086_dp
8825 aab_pm6fm(37, 9) = 3.6381220818_dp
8826 aab_pm6fm(37, 10) = 2.2675909996_dp
8827 aab_pm6fm(37, 13) = 0.7987740040_dp
8828 aab_pm6fm(37, 16) = 1.3031840324_dp
8829 aab_pm6fm(37, 17) = 2.2744109631_dp
8830 aab_pm6fm(37, 18) = 2.5109770298_dp
8831 aab_pm6fm(37, 35) = 1.7977659702_dp
8832 aab_pm6fm(37, 36) = 2.2687530518_dp
8833 aab_pm6fm(37, 37) = 1.1808179617_dp
8834 aab_pm6fm(38, 1) = 2.1059141159_dp
8835 aab_pm6fm(38, 6) = 1.9866880178_dp
8836 aab_pm6fm(38, 7) = 2.1836290359_dp
8837 aab_pm6fm(38, 8) = 2.1383988857_dp
8838 aab_pm6fm(38, 9) = 3.0506660938_dp
8839 aab_pm6fm(38, 14) = 2.9697799683_dp
8840 aab_pm6fm(38, 15) = 2.7891499996_dp
8841 aab_pm6fm(38, 16) = 1.5981060266_dp
8842 aab_pm6fm(38, 17) = 1.8541899920_dp
8843 aab_pm6fm(38, 22) = 2.8800299168_dp
8844 aab_pm6fm(38, 35) = 1.5243159533_dp
8845 aab_pm6fm(38, 38) = 1.0000400543_dp
8846 aab_pm6fm(39, 1) = 1.1890530586_dp
8847 aab_pm6fm(39, 6) = 1.3360940218_dp
8848 aab_pm6fm(39, 7) = 1.7787959576_dp
8849 aab_pm6fm(39, 8) = 1.8510299921_dp
8850 aab_pm6fm(39, 9) = 2.6480460167_dp
8851 aab_pm6fm(39, 13) = 1.0034999847_dp
8852 aab_pm6fm(39, 14) = 2.0168199539_dp
8853 aab_pm6fm(39, 15) = 0.9544500113_dp
8854 aab_pm6fm(39, 16) = 0.9716879725_dp
8855 aab_pm6fm(39, 17) = 1.6301519871_dp
8856 aab_pm6fm(39, 35) = 1.4012080431_dp
8857 aab_pm6fm(39, 39) = 1.0126810074_dp
8858 aab_pm6fm(40, 1) = 1.3797030449_dp
8859 aab_pm6fm(40, 6) = 2.0294270515_dp
8860 aab_pm6fm(40, 7) = 1.7070829868_dp
8861 aab_pm6fm(40, 8) = 1.7095700502_dp
8862 aab_pm6fm(40, 9) = 1.9009250402_dp
8863 aab_pm6fm(40, 13) = 1.2706199884_dp
8864 aab_pm6fm(40, 14) = 1.7508330345_dp
8865 aab_pm6fm(40, 15) = 1.0918580294_dp
8866 aab_pm6fm(40, 16) = 2.1297609806_dp
8867 aab_pm6fm(40, 17) = 1.3288350105_dp
8868 aab_pm6fm(40, 35) = 1.4468679428_dp
8869 aab_pm6fm(40, 40) = 3.8659679890_dp
8870 aab_pm6fm(41, 1) = 2.5059120655_dp
8871 aab_pm6fm(41, 6) = 2.6210119724_dp
8872 aab_pm6fm(41, 7) = 2.0238630772_dp
8873 aab_pm6fm(41, 8) = 2.0494890213_dp
8874 aab_pm6fm(41, 9) = 3.0031569004_dp
8875 aab_pm6fm(41, 11) = 2.5510098934_dp
8876 aab_pm6fm(41, 15) = 2.2216079235_dp
8877 aab_pm6fm(41, 16) = 2.2494819164_dp
8878 aab_pm6fm(41, 17) = 2.2152750492_dp
8879 aab_pm6fm(41, 19) = 4.5213599205_dp
8880 aab_pm6fm(41, 35) = 2.0066781044_dp
8881 aab_pm6fm(41, 41) = 1.7279410362_dp
8882 aab_pm6fm(42, 1) = 2.0357480049_dp
8883 aab_pm6fm(42, 6) = 2.1986720562_dp
8884 aab_pm6fm(42, 7) = 1.8694750071_dp
8885 aab_pm6fm(42, 8) = 1.7554240227_dp
8886 aab_pm6fm(42, 9) = 2.2025930882_dp
8887 aab_pm6fm(42, 11) = 2.4407699108_dp
8888 aab_pm6fm(42, 15) = 1.8504409790_dp
8889 aab_pm6fm(42, 16) = 1.9396580458_dp
8890 aab_pm6fm(42, 17) = 1.7833620310_dp
8891 aab_pm6fm(42, 19) = 3.9394199848_dp
8892 aab_pm6fm(42, 24) = 2.6746160984_dp
8893 aab_pm6fm(42, 35) = 1.2833340168_dp
8894 aab_pm6fm(42, 42) = 2.0342540741_dp
8895 aab_pm6fm(43, 1) = 2.8303449154_dp
8896 aab_pm6fm(43, 6) = 3.1983261108_dp
8897 aab_pm6fm(43, 7) = 2.3154170513_dp
8898 aab_pm6fm(43, 8) = 2.4051899910_dp
8899 aab_pm6fm(43, 9) = 3.6048150063_dp
8900 aab_pm6fm(43, 16) = 2.4634010792_dp
8901 aab_pm6fm(43, 17) = 2.5720429420_dp
8902 aab_pm6fm(43, 32) = 2.8528199196_dp
8903 aab_pm6fm(43, 34) = 2.5236599445_dp
8904 aab_pm6fm(43, 35) = 2.8282639980_dp
8905 aab_pm6fm(44, 1) = 2.8928990364_dp
8906 aab_pm6fm(44, 6) = 2.7848329544_dp
8907 aab_pm6fm(44, 7) = 3.0555040836_dp
8908 aab_pm6fm(44, 8) = 3.1349399090_dp
8909 aab_pm6fm(44, 9) = 3.8787109852_dp
8910 aab_pm6fm(44, 14) = 2.7759099007_dp
8911 aab_pm6fm(44, 15) = 0.2989160120_dp
8912 aab_pm6fm(44, 16) = 2.5080759525_dp
8913 aab_pm6fm(44, 17) = 1.7598830462_dp
8914 aab_pm6fm(44, 32) = 2.8523199558_dp
8915 aab_pm6fm(44, 34) = 2.5231599808_dp
8916 aab_pm6fm(44, 35) = 2.5847349167_dp
8917 aab_pm6fm(44, 44) = 0.5720559955_dp
8918 aab_pm6fm(45, 1) = 3.1041650772_dp
8919 aab_pm6fm(45, 6) = 3.4159910679_dp
8920 aab_pm6fm(45, 7) = 3.5854620934_dp
8921 aab_pm6fm(45, 8) = 3.9278299809_dp
8922 aab_pm6fm(45, 9) = 4.0516538620_dp
8923 aab_pm6fm(45, 14) = 2.7764899731_dp
8924 aab_pm6fm(45, 15) = 2.3346068859_dp
8925 aab_pm6fm(45, 16) = 3.1540060043_dp
8926 aab_pm6fm(45, 17) = 3.3001298904_dp
8927 aab_pm6fm(45, 32) = 2.8529000282_dp
8928 aab_pm6fm(45, 34) = 2.5237400532_dp
8929 aab_pm6fm(45, 35) = 2.9280819893_dp
8930 aab_pm6fm(45, 45) = 2.4973280430_dp
8931 aab_pm6fm(46, 1) = 2.1837608814_dp
8932 aab_pm6fm(46, 6) = 4.7771921158_dp
8933 aab_pm6fm(46, 7) = 2.3280460835_dp
8934 aab_pm6fm(46, 8) = 2.1548669338_dp
8935 aab_pm6fm(46, 9) = 4.2373118401_dp
8936 aab_pm6fm(46, 13) = 1.5727200508_dp
8937 aab_pm6fm(46, 14) = 2.9481999874_dp
8938 aab_pm6fm(46, 15) = 0.8036299944_dp
8939 aab_pm6fm(46, 16) = 2.1778008938_dp
8940 aab_pm6fm(46, 17) = 3.8712430000_dp
8941 aab_pm6fm(46, 35) = 5.9948787689_dp
8942 aab_pm6fm(46, 46) = 1.0643750429_dp
8943 aab_pm6fm(47, 1) = 2.8959360123_dp
8944 aab_pm6fm(47, 6) = 4.4043359756_dp
8945 aab_pm6fm(47, 7) = 4.6598711014_dp
8946 aab_pm6fm(47, 8) = 1.8938740492_dp
8947 aab_pm6fm(47, 9) = 4.6284232140_dp
8948 aab_pm6fm(47, 13) = 1.9287999868_dp
8949 aab_pm6fm(47, 15) = 6.0000061989_dp
8950 aab_pm6fm(47, 16) = 3.6531209946_dp
8951 aab_pm6fm(47, 17) = 4.4411759377_dp
8952 aab_pm6fm(47, 35) = 3.6774909496_dp
8953 aab_pm6fm(47, 47) = 2.1276450157_dp
8954 aab_pm6fm(48, 1) = 2.6287479401_dp
8955 aab_pm6fm(48, 6) = 1.4256780148_dp
8956 aab_pm6fm(48, 7) = 0.9704229832_dp
8957 aab_pm6fm(48, 8) = 1.6966730356_dp
8958 aab_pm6fm(48, 9) = 2.3121349812_dp
8959 aab_pm6fm(48, 14) = 1.3712249994_dp
8960 aab_pm6fm(48, 16) = 1.1822019815_dp
8961 aab_pm6fm(48, 17) = 0.9435470104_dp
8962 aab_pm6fm(48, 35) = 1.0014510155_dp
8963 aab_pm6fm(48, 48) = 1.5640439987_dp
8964 aab_pm6fm(49, 1) = 3.0641438961_dp
8965 aab_pm6fm(49, 6) = 2.1892719269_dp
8966 aab_pm6fm(49, 7) = 2.4698679447_dp
8967 aab_pm6fm(49, 8) = 2.6620950699_dp
8968 aab_pm6fm(49, 9) = 2.9487969875_dp
8969 aab_pm6fm(49, 16) = 2.5421309471_dp
8970 aab_pm6fm(49, 17) = 2.2334051132_dp
8971 aab_pm6fm(49, 31) = 1.6288700104_dp
8972 aab_pm6fm(49, 33) = 2.2995519638_dp
8973 aab_pm6fm(49, 34) = 1.9065719843_dp
8974 aab_pm6fm(49, 35) = 2.2579569817_dp
8975 aab_pm6fm(49, 49) = 2.0732409954_dp
8976 aab_pm6fm(50, 1) = 2.6489100456_dp
8977 aab_pm6fm(50, 6) = 2.4405379295_dp
8978 aab_pm6fm(50, 7) = 2.0855889320_dp
8979 aab_pm6fm(50, 8) = 2.7272601128_dp
8980 aab_pm6fm(50, 9) = 3.7242860794_dp
8981 aab_pm6fm(50, 16) = 2.1315419674_dp
8982 aab_pm6fm(50, 17) = 1.7715220451_dp
8983 aab_pm6fm(50, 32) = 2.5246329308_dp
8984 aab_pm6fm(50, 34) = 2.1273770332_dp
8985 aab_pm6fm(50, 35) = 1.5350890160_dp
8986 aab_pm6fm(50, 50) = 0.9210000038_dp
8987 aab_pm6fm(51, 1) = 1.5712720156_dp
8988 aab_pm6fm(51, 6) = 1.6962059736_dp
8989 aab_pm6fm(51, 7) = 0.6761149764_dp
8990 aab_pm6fm(51, 8) = 1.8463840485_dp
8991 aab_pm6fm(51, 9) = 2.1829218864_dp
8992 aab_pm6fm(51, 13) = 1.4226410389_dp
8993 aab_pm6fm(51, 14) = 2.6865899563_dp
8994 aab_pm6fm(51, 16) = 1.4188369513_dp
8995 aab_pm6fm(51, 17) = 1.1172870398_dp
8996 aab_pm6fm(51, 25) = 2.4003200531_dp
8997 aab_pm6fm(51, 27) = 2.2046298981_dp
8998 aab_pm6fm(51, 35) = 1.0639159679_dp
8999 aab_pm6fm(51, 43) = 2.2048499584_dp
9000 aab_pm6fm(51, 44) = 2.2043499947_dp
9001 aab_pm6fm(51, 45) = 2.2049300671_dp
9002 aab_pm6fm(51, 49) = 2.1419329643_dp
9003 aab_pm6fm(51, 51) = 1.3485349417_dp
9004 aab_pm6fm(52, 1) = 2.0391299725_dp
9005 aab_pm6fm(52, 6) = 1.9928159714_dp
9006 aab_pm6fm(52, 7) = 1.7222690582_dp
9007 aab_pm6fm(52, 8) = 1.8530639410_dp
9008 aab_pm6fm(52, 9) = 1.9985760450_dp
9009 aab_pm6fm(52, 13) = 1.3875410557_dp
9010 aab_pm6fm(52, 15) = 1.4537179470_dp
9011 aab_pm6fm(52, 16) = 1.8301700354_dp
9012 aab_pm6fm(52, 17) = 1.3002599478_dp
9013 aab_pm6fm(52, 30) = 1.2189290524_dp
9014 aab_pm6fm(52, 32) = 2.3423719406_dp
9015 aab_pm6fm(52, 33) = 1.1892529726_dp
9016 aab_pm6fm(52, 34) = 1.5660079718_dp
9017 aab_pm6fm(52, 35) = 1.2509399652_dp
9018 aab_pm6fm(52, 48) = 1.3072619438_dp
9019 aab_pm6fm(52, 49) = 1.5409879684_dp
9020 aab_pm6fm(52, 50) = 1.7639410496_dp
9021 aab_pm6fm(52, 52) = 1.1649780273_dp
9022 aab_pm6fm(53, 1) = 2.1399130821_dp
9023 aab_pm6fm(53, 2) = 2.1729838848_dp
9024 aab_pm6fm(53, 3) = 2.1212511063_dp
9025 aab_pm6fm(53, 4) = 2.2880229950_dp
9026 aab_pm6fm(53, 5) = 2.6676049232_dp
9027 aab_pm6fm(53, 6) = 2.0687100887_dp
9028 aab_pm6fm(53, 7) = 1.6775180101_dp
9029 aab_pm6fm(53, 8) = 2.2889189720_dp
9030 aab_pm6fm(53, 9) = 2.2035799026_dp
9031 aab_pm6fm(53, 10) = 2.4144148827_dp
9032 aab_pm6fm(53, 11) = 1.4030900002_dp
9033 aab_pm6fm(53, 12) = 2.0451369286_dp
9034 aab_pm6fm(53, 13) = 1.8160680532_dp
9035 aab_pm6fm(53, 14) = 1.5595790148_dp
9036 aab_pm6fm(53, 15) = 2.1315929890_dp
9037 aab_pm6fm(53, 16) = 1.8551100492_dp
9038 aab_pm6fm(53, 17) = 1.5741610527_dp
9039 aab_pm6fm(53, 18) = 1.5765869617_dp
9040 aab_pm6fm(53, 19) = 1.5397139788_dp
9041 aab_pm6fm(53, 20) = 2.1964900494_dp
9042 aab_pm6fm(53, 21) = 1.8148839474_dp
9043 aab_pm6fm(53, 22) = 1.9334690571_dp
9044 aab_pm6fm(53, 23) = 2.6835200787_dp
9045 aab_pm6fm(53, 24) = 2.6342239380_dp
9046 aab_pm6fm(53, 25) = 2.2665998936_dp
9047 aab_pm6fm(53, 26) = 1.9128290415_dp
9048 aab_pm6fm(53, 27) = 3.2352039814_dp
9049 aab_pm6fm(53, 28) = 1.0853430033_dp
9050 aab_pm6fm(53, 29) = 0.8343049884_dp
9051 aab_pm6fm(53, 30) = 1.3947620392_dp
9052 aab_pm6fm(53, 31) = 1.6717289686_dp
9053 aab_pm6fm(53, 32) = 1.8174250126_dp
9054 aab_pm6fm(53, 33) = 1.2452620268_dp
9055 aab_pm6fm(53, 35) = 1.5793759823_dp
9056 aab_pm6fm(53, 36) = 1.2385740280_dp
9057 aab_pm6fm(53, 37) = 1.4326750040_dp
9058 aab_pm6fm(53, 38) = 1.2620420456_dp
9059 aab_pm6fm(53, 39) = 1.2791099548_dp
9060 aab_pm6fm(53, 40) = 1.9951820374_dp
9061 aab_pm6fm(53, 41) = 1.9672509432_dp
9062 aab_pm6fm(53, 42) = 0.9484609962_dp
9063 aab_pm6fm(53, 43) = 1.2923120260_dp
9064 aab_pm6fm(53, 44) = 3.9532029629_dp
9065 aab_pm6fm(53, 45) = 3.7081699371_dp
9066 aab_pm6fm(53, 46) = 5.1445441246_dp
9067 aab_pm6fm(53, 47) = 2.5931611061_dp
9068 aab_pm6fm(53, 48) = 0.9962379932_dp
9069 aab_pm6fm(53, 49) = 2.3517580032_dp
9070 aab_pm6fm(53, 50) = 1.8556330204_dp
9071 aab_pm6fm(53, 51) = 1.1553150415_dp
9072 aab_pm6fm(53, 52) = 1.4939509630_dp
9073 aab_pm6fm(53, 53) = 1.5199249983_dp
9074 aab_pm6fm(54, 1) = 1.3568609953_dp
9075 aab_pm6fm(54, 2) = 2.4978320599_dp
9076 aab_pm6fm(54, 3) = 2.4668951035_dp
9077 aab_pm6fm(54, 4) = 6.0000028610_dp
9078 aab_pm6fm(54, 5) = 5.0519571304_dp
9079 aab_pm6fm(54, 6) = 1.7044399977_dp
9080 aab_pm6fm(54, 7) = 1.9329520464_dp
9081 aab_pm6fm(54, 8) = 0.8392329812_dp
9082 aab_pm6fm(54, 9) = 1.1288119555_dp
9083 aab_pm6fm(54, 10) = 1.3302019835_dp
9084 aab_pm6fm(54, 11) = 2.1030030251_dp
9085 aab_pm6fm(54, 12) = 2.6984140873_dp
9086 aab_pm6fm(54, 13) = 2.4120390415_dp
9087 aab_pm6fm(54, 14) = 3.0870599747_dp
9088 aab_pm6fm(54, 17) = 1.5463960171_dp
9089 aab_pm6fm(54, 18) = 0.5915200114_dp
9090 aab_pm6fm(54, 19) = 1.1712499857_dp
9091 aab_pm6fm(54, 20) = 1.5106530190_dp
9092 aab_pm6fm(54, 35) = 1.4396179914_dp
9093 aab_pm6fm(54, 36) = 0.5515609980_dp
9094 aab_pm6fm(54, 37) = 1.0878230333_dp
9095 aab_pm6fm(54, 53) = 0.7991549969_dp
9096 aab_pm6fm(54, 54) = 1.2447619438_dp
9097 aab_pm6fm(55, 1) = 0.2648819983_dp
9098 aab_pm6fm(55, 5) = 1.4871100187_dp
9099 aab_pm6fm(55, 6) = 2.1471040249_dp
9100 aab_pm6fm(55, 7) = 2.4465320110_dp
9101 aab_pm6fm(55, 8) = 2.0851390362_dp
9102 aab_pm6fm(55, 9) = 2.8341000080_dp
9103 aab_pm6fm(55, 15) = 2.9249529839_dp
9104 aab_pm6fm(55, 16) = 0.2894119918_dp
9105 aab_pm6fm(55, 17) = 1.6736630201_dp
9106 aab_pm6fm(55, 35) = 1.1671890020_dp
9107 aab_pm6fm(55, 53) = 0.9195619822_dp
9108 aab_pm6fm(55, 55) = 1.1708430052_dp
9109 aab_pm6fm(56, 1) = 6.0001349449_dp
9110 aab_pm6fm(56, 6) = 0.7706260085_dp
9111 aab_pm6fm(56, 7) = 1.1482330561_dp
9112 aab_pm6fm(56, 8) = 1.2830179930_dp
9113 aab_pm6fm(56, 9) = 3.0006179810_dp
9114 aab_pm6fm(56, 13) = 2.1059238911_dp
9115 aab_pm6fm(56, 14) = 1.2404199839_dp
9116 aab_pm6fm(56, 16) = 0.7051879764_dp
9117 aab_pm6fm(56, 17) = 1.0710439682_dp
9118 aab_pm6fm(56, 22) = 2.1760399342_dp
9119 aab_pm6fm(56, 35) = 1.1903460026_dp
9120 aab_pm6fm(56, 53) = 0.9825279713_dp
9121 aab_pm6fm(56, 56) = 0.3392690122_dp
9122 aab_pm6fm(57, 1) = 0.8336669803_dp
9123 aab_pm6fm(57, 6) = 0.6048690081_dp
9124 aab_pm6fm(57, 7) = 0.7588809729_dp
9125 aab_pm6fm(57, 8) = 1.3183330297_dp
9126 aab_pm6fm(57, 9) = 2.3793349266_dp
9127 aab_pm6fm(57, 13) = 1.0035099983_dp
9128 aab_pm6fm(57, 14) = 2.0168199539_dp
9129 aab_pm6fm(57, 15) = 0.9544500113_dp
9130 aab_pm6fm(57, 16) = 1.8341289759_dp
9131 aab_pm6fm(57, 17) = 0.9937530160_dp
9132 aab_pm6fm(57, 35) = 0.7581840158_dp
9133 aab_pm6fm(57, 53) = 0.5926659703_dp
9134 aab_pm6fm(57, 57) = 4.2480669022_dp
9135 aab_pm6fm(64, 1) = 0.3908700049_dp
9136 aab_pm6fm(64, 6) = 0.4468699992_dp
9137 aab_pm6fm(64, 7) = 1.1594099998_dp
9138 aab_pm6fm(64, 8) = 0.8620399833_dp
9139 aab_pm6fm(64, 9) = 1.4979799986_dp
9140 aab_pm6fm(64, 13) = 1.0035099983_dp
9141 aab_pm6fm(64, 14) = 2.0168199539_dp
9142 aab_pm6fm(64, 15) = 0.9544500113_dp
9143 aab_pm6fm(64, 16) = 2.0039300919_dp
9144 aab_pm6fm(64, 17) = 0.8068100214_dp
9145 aab_pm6fm(64, 35) = 0.7158100009_dp
9146 aab_pm6fm(64, 53) = 0.5853599906_dp
9147 aab_pm6fm(64, 64) = 3.3481800556_dp
9148 aab_pm6fm(71, 1) = 1.4157899618_dp
9149 aab_pm6fm(71, 6) = 2.3128130436_dp
9150 aab_pm6fm(71, 7) = 2.1413021088_dp
9151 aab_pm6fm(71, 8) = 2.1924860477_dp
9152 aab_pm6fm(71, 15) = 5.6188201904_dp
9153 aab_pm6fm(71, 17) = 2.7536358833_dp
9154 aab_pm6fm(71, 35) = 2.3226180077_dp
9155 aab_pm6fm(71, 53) = 2.2483479977_dp
9156 aab_pm6fm(72, 1) = 1.4237879515_dp
9157 aab_pm6fm(72, 5) = 1.6334999800_dp
9158 aab_pm6fm(72, 6) = 1.0021940470_dp
9159 aab_pm6fm(72, 7) = 1.3324099779_dp
9160 aab_pm6fm(72, 8) = 1.6332889795_dp
9161 aab_pm6fm(72, 9) = 2.2908029556_dp
9162 aab_pm6fm(72, 12) = 1.9113500118_dp
9163 aab_pm6fm(72, 13) = 0.9491500258_dp
9164 aab_pm6fm(72, 14) = 2.1893000603_dp
9165 aab_pm6fm(72, 15) = 1.2312200069_dp
9166 aab_pm6fm(72, 16) = 2.3271100521_dp
9167 aab_pm6fm(72, 17) = 1.2971169949_dp
9168 aab_pm6fm(72, 20) = 2.0545001030_dp
9169 aab_pm6fm(72, 33) = 1.7994999886_dp
9170 aab_pm6fm(72, 35) = 1.0907590389_dp
9171 aab_pm6fm(72, 53) = 1.0140960217_dp
9172 aab_pm6fm(72, 56) = 2.2648301125_dp
9173 aab_pm6fm(72, 72) = 0.5441439748_dp
9174 aab_pm6fm(73, 1) = 2.2880139351_dp
9175 aab_pm6fm(73, 6) = 1.8389489651_dp
9176 aab_pm6fm(73, 7) = 2.0536789894_dp
9177 aab_pm6fm(73, 8) = 2.4126288891_dp
9178 aab_pm6fm(73, 9) = 3.1073899269_dp
9179 aab_pm6fm(73, 11) = 2.5511200428_dp
9180 aab_pm6fm(73, 15) = 2.5137999058_dp
9181 aab_pm6fm(73, 16) = 2.2467229366_dp
9182 aab_pm6fm(73, 17) = 1.6088049412_dp
9183 aab_pm6fm(73, 19) = 4.5214700699_dp
9184 aab_pm6fm(73, 35) = 1.6403759718_dp
9185 aab_pm6fm(73, 53) = 2.4010529518_dp
9186 aab_pm6fm(73, 73) = 2.0828630924_dp
9187 aab_pm6fm(74, 1) = 2.1308801174_dp
9188 aab_pm6fm(74, 6) = 2.0974800587_dp
9189 aab_pm6fm(74, 7) = 1.5960400105_dp
9190 aab_pm6fm(74, 8) = 1.3590199947_dp
9191 aab_pm6fm(74, 9) = 1.4460500479_dp
9192 aab_pm6fm(74, 11) = 2.5510299206_dp
9193 aab_pm6fm(74, 15) = 2.3380599022_dp
9194 aab_pm6fm(74, 16) = 1.5425699949_dp
9195 aab_pm6fm(74, 17) = 1.3106900454_dp
9196 aab_pm6fm(74, 19) = 4.5213799477_dp
9197 aab_pm6fm(74, 35) = 1.2932599783_dp
9198 aab_pm6fm(74, 53) = 1.5735700130_dp
9199 aab_pm6fm(74, 74) = 2.9408700466_dp
9200 aab_pm6fm(75, 1) = 1.6345000267_dp
9201 aab_pm6fm(75, 6) = 2.3062849045_dp
9202 aab_pm6fm(75, 7) = 1.9183319807_dp
9203 aab_pm6fm(75, 8) = 1.9677469730_dp
9204 aab_pm6fm(75, 9) = 2.1542189121_dp
9205 aab_pm6fm(75, 14) = 2.7759299278_dp
9206 aab_pm6fm(75, 15) = 1.8041679859_dp
9207 aab_pm6fm(75, 16) = 1.0839190483_dp
9208 aab_pm6fm(75, 17) = 1.4338749647_dp
9209 aab_pm6fm(75, 32) = 2.8523399830_dp
9210 aab_pm6fm(75, 34) = 2.5231699944_dp
9211 aab_pm6fm(75, 35) = 1.6030600071_dp
9212 aab_pm6fm(75, 51) = 2.2043600082_dp
9213 aab_pm6fm(75, 53) = 2.6101191044_dp
9214 aab_pm6fm(75, 75) = 6.0002579689_dp
9215 aab_pm6fm(76, 1) = 3.4041800499_dp
9216 aab_pm6fm(76, 6) = 2.3364999294_dp
9217 aab_pm6fm(76, 7) = 1.1430900097_dp
9218 aab_pm6fm(76, 8) = 1.3503600359_dp
9219 aab_pm6fm(76, 9) = 1.5076199770_dp
9220 aab_pm6fm(76, 11) = 2.5507400036_dp
9221 aab_pm6fm(76, 15) = 2.8360900879_dp
9222 aab_pm6fm(76, 16) = 2.8094999790_dp
9223 aab_pm6fm(76, 17) = 1.8330700397_dp
9224 aab_pm6fm(76, 19) = 4.5210900307_dp
9225 aab_pm6fm(76, 35) = 1.7668800354_dp
9226 aab_pm6fm(76, 53) = 2.2037599087_dp
9227 aab_pm6fm(76, 76) = 2.0216300488_dp
9228 aab_pm6fm(77, 1) = 1.0339000225_dp
9229 aab_pm6fm(77, 6) = 1.6902949810_dp
9230 aab_pm6fm(77, 7) = 3.9345080853_dp
9231 aab_pm6fm(77, 8) = 3.7482719421_dp
9232 aab_pm6fm(77, 9) = 2.9827990532_dp
9233 aab_pm6fm(77, 11) = 2.5508201122_dp
9234 aab_pm6fm(77, 15) = 2.7140600681_dp
9235 aab_pm6fm(77, 16) = 3.2048339844_dp
9236 aab_pm6fm(77, 17) = 2.0097699165_dp
9237 aab_pm6fm(77, 19) = 4.5211701393_dp
9238 aab_pm6fm(77, 35) = 2.0381419659_dp
9239 aab_pm6fm(77, 53) = 3.4109139442_dp
9240 aab_pm6fm(77, 77) = 5.7716631889_dp
9241 aab_pm6fm(78, 1) = 4.0011978149_dp
9242 aab_pm6fm(78, 6) = 3.3067219257_dp
9243 aab_pm6fm(78, 7) = 2.3079230785_dp
9244 aab_pm6fm(78, 8) = 2.1105630398_dp
9245 aab_pm6fm(78, 9) = 3.7144410610_dp
9246 aab_pm6fm(78, 13) = 1.5723600388_dp
9247 aab_pm6fm(78, 14) = 0.9999899864_dp
9248 aab_pm6fm(78, 15) = 1.4032390118_dp
9249 aab_pm6fm(78, 16) = 2.7915000916_dp
9250 aab_pm6fm(78, 17) = 2.1085259914_dp
9251 aab_pm6fm(78, 35) = 2.1853070259_dp
9252 aab_pm6fm(78, 53) = 3.0773379803_dp
9253 aab_pm6fm(78, 78) = 3.4042758942_dp
9254 aab_pm6fm(79, 1) = 3.3690409660_dp
9255 aab_pm6fm(79, 6) = 4.5800161362_dp
9256 aab_pm6fm(79, 7) = 2.1380949020_dp
9257 aab_pm6fm(79, 8) = 1.5487630367_dp
9258 aab_pm6fm(79, 9) = 4.4531450272_dp
9259 aab_pm6fm(79, 13) = 1.5725699663_dp
9260 aab_pm6fm(79, 15) = 1.6187130213_dp
9261 aab_pm6fm(79, 16) = 4.3062381744_dp
9262 aab_pm6fm(79, 17) = 3.5394139290_dp
9263 aab_pm6fm(79, 35) = 0.5819110274_dp
9264 aab_pm6fm(79, 53) = 0.5779160261_dp
9265 aab_pm6fm(79, 79) = 0.9031620026_dp
9266 aab_pm6fm(80, 1) = 1.1365870237_dp
9267 aab_pm6fm(80, 6) = 0.7958160043_dp
9268 aab_pm6fm(80, 7) = 0.3321520090_dp
9269 aab_pm6fm(80, 8) = 1.0521450043_dp
9270 aab_pm6fm(80, 9) = 1.2405719757_dp
9271 aab_pm6fm(80, 14) = 2.7708599567_dp
9272 aab_pm6fm(80, 15) = 0.6086040139_dp
9273 aab_pm6fm(80, 16) = 1.0416820049_dp
9274 aab_pm6fm(80, 17) = 0.4307309985_dp
9275 aab_pm6fm(80, 22) = 3.4146299362_dp
9276 aab_pm6fm(80, 35) = 0.6387169957_dp
9277 aab_pm6fm(80, 52) = 0.2915000021_dp
9278 aab_pm6fm(80, 53) = 0.7581620216_dp
9279 aab_pm6fm(80, 80) = 0.4744130075_dp
9280 aab_pm6fm(81, 1) = 0.6736580133_dp
9281 aab_pm6fm(81, 5) = 1.5283470154_dp
9282 aab_pm6fm(81, 6) = 1.3903449774_dp
9283 aab_pm6fm(81, 7) = 0.9823349714_dp
9284 aab_pm6fm(81, 8) = 1.5500680208_dp
9285 aab_pm6fm(81, 9) = 1.4695160389_dp
9286 aab_pm6fm(81, 16) = 0.9948509932_dp
9287 aab_pm6fm(81, 17) = 0.8461930156_dp
9288 aab_pm6fm(81, 35) = 0.8744189739_dp
9289 aab_pm6fm(81, 53) = 0.9020119905_dp
9290 aab_pm6fm(81, 81) = 1.1916840076_dp
9291 aab_pm6fm(82, 1) = 1.5226759911_dp
9292 aab_pm6fm(82, 3) = 1.0018099546_dp
9293 aab_pm6fm(82, 5) = 0.9111970067_dp
9294 aab_pm6fm(82, 6) = 1.5255930424_dp
9295 aab_pm6fm(82, 7) = 1.3173940182_dp
9296 aab_pm6fm(82, 8) = 1.7632100582_dp
9297 aab_pm6fm(82, 9) = 3.2889020443_dp
9298 aab_pm6fm(82, 15) = 4.5167999268_dp
9299 aab_pm6fm(82, 16) = 1.0275189877_dp
9300 aab_pm6fm(82, 17) = 1.0941230059_dp
9301 aab_pm6fm(82, 23) = 1.5000000000_dp
9302 aab_pm6fm(82, 24) = 1.8607599735_dp
9303 aab_pm6fm(82, 30) = 1.5000000000_dp
9304 aab_pm6fm(82, 34) = 2.0000000000_dp
9305 aab_pm6fm(82, 35) = 0.8655499816_dp
9306 aab_pm6fm(82, 41) = 1.5000000000_dp
9307 aab_pm6fm(82, 42) = 2.0000000000_dp
9308 aab_pm6fm(82, 52) = 1.0025589466_dp
9309 aab_pm6fm(82, 53) = 0.9834740162_dp
9310 aab_pm6fm(82, 82) = 1.8817640543_dp
9311 aab_pm6fm(83, 1) = 1.6799050570_dp
9312 aab_pm6fm(83, 3) = 0.3401400149_dp
9313 aab_pm6fm(83, 6) = 1.5340249538_dp
9314 aab_pm6fm(83, 7) = 1.1438759565_dp
9315 aab_pm6fm(83, 8) = 1.5532970428_dp
9316 aab_pm6fm(83, 9) = 2.3554000854_dp
9317 aab_pm6fm(83, 16) = 1.4668790102_dp
9318 aab_pm6fm(83, 17) = 1.2729749680_dp
9319 aab_pm6fm(83, 34) = 1.3447459936_dp
9320 aab_pm6fm(83, 35) = 1.1462329626_dp
9321 aab_pm6fm(83, 53) = 1.3021709919_dp
9322 aab_pm6fm(83, 83) = 1.0740640163_dp
9323
9324 DO i = 0, nelem
9325 DO j = i + 1, nelem
9326 xab = xab_pm6fm(i, j) + xab_pm6fm(j, i)
9327 xab_pm6fm(i, j) = xab
9328 xab_pm6fm(j, i) = xab
9329 aab = aab_pm6fm(i, j) + aab_pm6fm(j, i)
9330 aab_pm6fm(i, j) = aab
9331 aab_pm6fm(j, i) = aab
9332 END DO
9333 END DO
9334
9335 init = 1
9336
9337 END SUBROUTINE init_pm6fm_pair_params
9338
9339END MODULE semi_empirical_parameters
9340
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_pchg
integer, parameter, public do_method_pchg
Definition input_constants.F:250
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:250
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:250
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:250
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:250
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:250
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:250
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:250
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:250
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kcalmol
real(kind=dp), parameter, public kcalmol
Definition physcon.F:171
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
semi_empirical_par_utils
Utilities to post-process semi-empirical parameters.
Definition semi_empirical_par_utils.F:16
semi_empirical_par_utils::valence_electrons
subroutine, public valence_electrons(sep, extended_basis_set)
Gives back the number of valence electrons for element z and also the number of atomic orbitals for t...
Definition semi_empirical_par_utils.F:213
semi_empirical_par_utils::calpar
subroutine, public calpar(z, sep)
Calculates missing parameters.
Definition semi_empirical_par_utils.F:331
semi_empirical_par_utils::convert_param_to_cp2k
subroutine, public convert_param_to_cp2k(sep)
Converts parameter units to internal.
Definition semi_empirical_par_utils.F:291
semi_empirical_parameters
Default parameter sets for semi empirical models: sep%... ass, asp, app, a.u. parameters for the SCP-...
Definition semi_empirical_parameters.F:42
semi_empirical_parameters::pdg_default_parameter
subroutine, public pdg_default_parameter(sep, z)
Default parameter sets for semi empirical models: PDDG.
Definition semi_empirical_parameters.F:5204
semi_empirical_parameters::am1_default_parameter
subroutine, public am1_default_parameter(sep, z)
Default parameter sets for semi empirical models: AM1.
Definition semi_empirical_parameters.F:1018
semi_empirical_parameters::pcharge_default_parameter
subroutine, public pcharge_default_parameter(sep, z)
Default parameter sets for semi empirical models: POINT_CHARGE.
Definition semi_empirical_parameters.F:86
semi_empirical_parameters::pm6fm_default_parameter
subroutine, public pm6fm_default_parameter(sep, z)
Default parameter sets for semi empirical models: PM6-FM.
Definition semi_empirical_parameters.F:3850
semi_empirical_parameters::rm1_default_parameter
subroutine, public rm1_default_parameter(sep, z)
Default parameter sets for semi empirical models: RM1.
Definition semi_empirical_parameters.F:1497
semi_empirical_parameters::pm6_default_parameter
subroutine, public pm6_default_parameter(sep, z)
Default parameter sets for semi empirical models: PM6.
Definition semi_empirical_parameters.F:2496
semi_empirical_parameters::pnnl_default_parameter
subroutine, public pnnl_default_parameter(sep, z)
Default parameter sets for semi empirical models developed at PNNL.
Definition semi_empirical_parameters.F:697
semi_empirical_parameters::pm3_default_parameter
subroutine, public pm3_default_parameter(sep, z)
Default parameter sets for semi empirical models: PM3.
Definition semi_empirical_parameters.F:1705
semi_empirical_parameters::mndo_default_parameter
subroutine, public mndo_default_parameter(sep, z, itype)
Default parameter sets for semi empirical models: MNDO.
Definition semi_empirical_parameters.F:105
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::semi_empirical_type
Semi-empirical type.
Definition semi_empirical_types.F:57