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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 ! **************************************************************************************************
42 MODULE 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 
78 CONTAINS
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 
9339 END 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