source: ThirdParty/mpqc_open/lib/basis/pc-3-aug.kv@ 860145

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 860145 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'

  • Property mode set to 100644
File size: 21.2 KB
Line 
1basis: (
2 hydrogen: "pc-3-aug": [
3 (type: [am=s]
4 {exp coef:0} = {
5 0.77469e+03 0.13163e-03
6 0.11616e+03 0.10226e-02
7 0.26449e+02 0.53629e-02
8 0.75015e+01 0.22285e-01
9 0.24568e+01 0.75374e-01
10 })
11 (type: [am=s]
12 {exp coef:0} = {
13 0.88774e+00 0.10000e+01
14 })
15 (type: [am=s]
16 {exp coef:0} = {
17 0.34085e+00 0.10000e+01
18 })
19 (type: [am=s]
20 {exp coef:0} = {
21 0.13477e+00 0.10000e+01
22 })
23 (type: [am=s]
24 {exp coef:0} = {
25 0.52263e-01 0.10000e+01
26 })
27 (type: [am=p]
28 {exp coef:0} = {
29 0.65000e+01 0.10000e+01
30 })
31 (type: [am=p]
32 {exp coef:0} = {
33 0.15500e+01 0.10000e+01
34 })
35 (type: [am=p]
36 {exp coef:0} = {
37 0.55000e+00 0.10000e+01
38 })
39 (type: [am=p]
40 {exp coef:0} = {
41 0.20000e+00 0.10000e+01
42 })
43 (type: [(am=d puream=1)]
44 {exp coef:0} = {
45 0.19500e+01 0.10000e+01
46 })
47 (type: [(am=d puream=1)]
48 {exp coef:0} = {
49 0.65000e+00 0.10000e+01
50 })
51 (type: [(am=f puream=1)]
52 {exp coef:0} = {
53 0.22000e+01 0.10000e+01
54 })
55 (type: [am=s]
56 {exp coef:0} = {
57 0.18800e-01 0.10000e+01
58 })
59 (type: [am=p]
60 {exp coef:0} = {
61 0.56399e-01 0.10000e+01
62 })
63 (type: [(am=d puream=1)]
64 {exp coef:0} = {
65 0.75199e-01 0.10000e+01
66 })
67 (type: [(am=f puream=1)]
68 {exp coef:0} = {
69 0.93999e-01 0.10000e+01
70 })
71 ]
72 carbon: "pc-3-aug": [
73 (type: [am=s]
74 {exp coef:0} = {
75 0.87141e+05 0.28180e-04
76 0.13052e+05 0.21825e-03
77 0.29706e+04 0.11508e-02
78 0.84146e+03 0.47884e-02
79 0.27459e+03 0.17126e-01
80 0.99215e+02 0.51160e-01
81 0.38694e+02 0.12794e+00
82 0.15911e+02 0.22811e+00
83 0.67668e+01 0.24690e+00
84 })
85 (type: [am=s]
86 {exp coef:0} = {
87 0.84146e+03 0.11375e-03
88 0.27459e+03 0.27554e-03
89 0.99215e+02 0.50008e-02
90 0.38694e+02 0.22297e-01
91 0.15911e+02 0.14027e+00
92 0.67668e+01 0.41571e+00
93 0.28984e+01 0.82977e+00
94 })
95 (type: [am=s]
96 {exp coef:0} = {
97 0.11246e+01 0.10000e+01
98 })
99 (type: [am=s]
100 {exp coef:0} = {
101 0.51446e+00 0.10000e+01
102 })
103 (type: [am=s]
104 {exp coef:0} = {
105 0.21176e+00 0.10000e+01
106 })
107 (type: [am=s]
108 {exp coef:0} = {
109 0.85017e-01 0.10000e+01
110 })
111 (type: [am=p]
112 {exp coef:0} = {
113 0.14824e+03 0.50719e-03
114 0.34912e+02 0.41794e-02
115 0.10894e+02 0.21293e-01
116 0.41934e+01 0.62269e-01
117 0.17134e+01 0.16415e+00
118 })
119 (type: [am=p]
120 {exp coef:0} = {
121 0.73566e+00 0.10000e+01
122 })
123 (type: [am=p]
124 {exp coef:0} = {
125 0.31637e+00 0.10000e+01
126 })
127 (type: [am=p]
128 {exp coef:0} = {
129 0.13242e+00 0.10000e+01
130 })
131 (type: [am=p]
132 {exp coef:0} = {
133 0.51901e-01 0.10000e+01
134 })
135 (type: [(am=d puream=1)]
136 {exp coef:0} = {
137 0.52000e+01 0.10000e+01
138 })
139 (type: [(am=d puream=1)]
140 {exp coef:0} = {
141 0.13500e+01 0.10000e+01
142 })
143 (type: [(am=d puream=1)]
144 {exp coef:0} = {
145 0.52000e+00 0.10000e+01
146 })
147 (type: [(am=d puream=1)]
148 {exp coef:0} = {
149 0.20000e+00 0.10000e+01
150 })
151 (type: [(am=f puream=1)]
152 {exp coef:0} = {
153 0.15000e+01 0.10000e+01
154 })
155 (type: [(am=f puream=1)]
156 {exp coef:0} = {
157 0.65000e+00 0.10000e+01
158 })
159 (type: [(am=g puream=1)]
160 {exp coef:0} = {
161 0.14000e+01 0.10000e+01
162 })
163 (type: [am=s]
164 {exp coef:0} = {
165 0.31605e-01 0.10000e+01
166 })
167 (type: [am=p]
168 {exp coef:0} = {
169 0.18873e-01 0.10000e+01
170 })
171 (type: [(am=d puream=1)]
172 {exp coef:0} = {
173 0.56619e-01 0.10000e+01
174 })
175 (type: [(am=f puream=1)]
176 {exp coef:0} = {
177 0.75492e-01 0.10000e+01
178 })
179 (type: [(am=g puream=1)]
180 {exp coef:0} = {
181 0.94365e-01 0.10000e+01
182 })
183 ]
184 nitrogen: "pc-3-aug": [
185 (type: [am=s]
186 {exp coef:0} = {
187 0.12455e+06 0.26672e-04
188 0.18656e+05 0.20684e-03
189 0.42451e+04 0.10893e-02
190 0.12021e+04 0.45463e-02
191 0.39214e+03 0.16237e-01
192 0.14158e+03 0.48957e-01
193 0.55136e+02 0.12317e+00
194 0.22643e+02 0.22425e+00
195 0.96566e+01 0.23876e+00
196 })
197 (type: [am=s]
198 {exp coef:0} = {
199 0.12021e+04 0.81439e-04
200 0.39214e+03 0.32439e-03
201 0.14158e+03 0.43621e-02
202 0.55136e+02 0.22838e-01
203 0.22643e+02 0.13462e+00
204 0.96566e+01 0.42501e+00
205 0.41685e+01 0.82517e+00
206 })
207 (type: [am=s]
208 {exp coef:0} = {
209 0.16678e+01 0.10000e+01
210 })
211 (type: [am=s]
212 {exp coef:0} = {
213 0.74574e+00 0.10000e+01
214 })
215 (type: [am=s]
216 {exp coef:0} = {
217 0.30516e+00 0.10000e+01
218 })
219 (type: [am=s]
220 {exp coef:0} = {
221 0.12089e+00 0.10000e+01
222 })
223 (type: [am=p]
224 {exp coef:0} = {
225 0.21829e+03 0.48281e-03
226 0.51488e+02 0.40420e-02
227 0.16130e+02 0.20946e-01
228 0.61307e+01 0.64757e-01
229 0.25052e+01 0.17042e+00
230 })
231 (type: [am=p]
232 {exp coef:0} = {
233 0.10730e+01 0.10000e+01
234 })
235 (type: [am=p]
236 {exp coef:0} = {
237 0.45838e+00 0.10000e+01
238 })
239 (type: [am=p]
240 {exp coef:0} = {
241 0.18948e+00 0.10000e+01
242 })
243 (type: [am=p]
244 {exp coef:0} = {
245 0.73359e-01 0.10000e+01
246 })
247 (type: [(am=d puream=1)]
248 {exp coef:0} = {
249 0.60000e+01 0.10000e+01
250 })
251 (type: [(am=d puream=1)]
252 {exp coef:0} = {
253 0.16500e+01 0.10000e+01
254 })
255 (type: [(am=d puream=1)]
256 {exp coef:0} = {
257 0.65000e+00 0.10000e+01
258 })
259 (type: [(am=d puream=1)]
260 {exp coef:0} = {
261 0.25000e+00 0.10000e+01
262 })
263 (type: [(am=f puream=1)]
264 {exp coef:0} = {
265 0.18000e+01 0.10000e+01
266 })
267 (type: [(am=f puream=1)]
268 {exp coef:0} = {
269 0.77000e+00 0.10000e+01
270 })
271 (type: [(am=g puream=1)]
272 {exp coef:0} = {
273 0.15000e+01 0.10000e+01
274 })
275 (type: [am=s]
276 {exp coef:0} = {
277 0.44444e-01 0.10000e+01
278 })
279 (type: [am=p]
280 {exp coef:0} = {
281 0.26388e-01 0.10000e+01
282 })
283 (type: [(am=d puream=1)]
284 {exp coef:0} = {
285 0.79164e-01 0.10000e+01
286 })
287 (type: [(am=f puream=1)]
288 {exp coef:0} = {
289 0.10555e+00 0.10000e+01
290 })
291 (type: [(am=g puream=1)]
292 {exp coef:0} = {
293 0.13194e+00 0.10000e+01
294 })
295 ]
296 oxygen: "pc-3-aug": [
297 (type: [am=s]
298 {exp coef:0} = {
299 0.16403e+06 0.26520e-04
300 0.24567e+05 0.20574e-03
301 0.55910e+04 0.10826e-02
302 0.15836e+04 0.45202e-02
303 0.51667e+03 0.16132e-01
304 0.18656e+03 0.48733e-01
305 0.72696e+02 0.12262e+00
306 0.29992e+02 0.22209e+00
307 0.12899e+02 0.23890e+00
308 })
309 (type: [am=s]
310 {exp coef:0} = {
311 0.15836e+04 0.75682e-04
312 0.51667e+03 0.35568e-03
313 0.18656e+03 0.43918e-02
314 0.72696e+02 0.23820e-01
315 0.29992e+02 0.13830e+00
316 0.12899e+02 0.43028e+00
317 0.56135e+01 0.85179e+00
318 })
319 (type: [am=s]
320 {exp coef:0} = {
321 0.22986e+01 0.10000e+01
322 })
323 (type: [am=s]
324 {exp coef:0} = {
325 0.99980e+00 0.10000e+01
326 })
327 (type: [am=s]
328 {exp coef:0} = {
329 0.40746e+00 0.10000e+01
330 })
331 (type: [am=s]
332 {exp coef:0} = {
333 0.15922e+00 0.10000e+01
334 })
335 (type: [am=p]
336 {exp coef:0} = {
337 0.27202e+03 0.54881e-03
338 0.64243e+02 0.45733e-02
339 0.20249e+02 0.23534e-01
340 0.76438e+01 0.74362e-01
341 0.31232e+01 0.18659e+00
342 })
343 (type: [am=p]
344 {exp coef:0} = {
345 0.13251e+01 0.10000e+01
346 })
347 (type: [am=p]
348 {exp coef:0} = {
349 0.55551e+00 0.10000e+01
350 })
351 (type: [am=p]
352 {exp coef:0} = {
353 0.22229e+00 0.10000e+01
354 })
355 (type: [am=p]
356 {exp coef:0} = {
357 0.84010e-01 0.10000e+01
358 })
359 (type: [(am=d puream=1)]
360 {exp coef:0} = {
361 0.70000e+01 0.10000e+01
362 })
363 (type: [(am=d puream=1)]
364 {exp coef:0} = {
365 0.20000e+01 0.10000e+01
366 })
367 (type: [(am=d puream=1)]
368 {exp coef:0} = {
369 0.80000e+00 0.10000e+01
370 })
371 (type: [(am=d puream=1)]
372 {exp coef:0} = {
373 0.30000e+00 0.10000e+01
374 })
375 (type: [(am=f puream=1)]
376 {exp coef:0} = {
377 0.21000e+01 0.10000e+01
378 })
379 (type: [(am=f puream=1)]
380 {exp coef:0} = {
381 0.90000e+00 0.10000e+01
382 })
383 (type: [(am=g puream=1)]
384 {exp coef:0} = {
385 0.16000e+01 0.10000e+01
386 })
387 (type: [am=s]
388 {exp coef:0} = {
389 0.57690e-01 0.10000e+01
390 })
391 (type: [am=p]
392 {exp coef:0} = {
393 0.29477e-01 0.10000e+01
394 })
395 (type: [(am=d puream=1)]
396 {exp coef:0} = {
397 0.88431e-01 0.10000e+01
398 })
399 (type: [(am=f puream=1)]
400 {exp coef:0} = {
401 0.11791e+00 0.10000e+01
402 })
403 (type: [(am=g puream=1)]
404 {exp coef:0} = {
405 0.14739e+00 0.10000e+01
406 })
407 ]
408 fluorine: "pc-3-aug": [
409 (type: [am=s]
410 {exp coef:0} = {
411 0.21566e+06 0.25377e-04
412 0.32299e+05 0.19695e-03
413 0.73504e+04 0.10359e-02
414 0.20818e+04 0.43300e-02
415 0.67909e+03 0.15459e-01
416 0.24510e+03 0.46915e-01
417 0.95462e+02 0.11877e+00
418 0.39422e+02 0.21727e+00
419 0.17018e+02 0.23687e+00
420 })
421 (type: [am=s]
422 {exp coef:0} = {
423 0.20818e+04 0.65619e-04
424 0.67909e+03 0.35364e-03
425 0.24510e+03 0.41021e-02
426 0.95462e+02 0.23212e-01
427 0.39422e+02 0.13371e+00
428 0.17018e+02 0.42345e+00
429 0.74525e+01 0.86202e+00
430 })
431 (type: [am=s]
432 {exp coef:0} = {
433 0.31329e+01 0.10000e+01
434 })
435 (type: [am=s]
436 {exp coef:0} = {
437 0.13395e+01 0.10000e+01
438 })
439 (type: [am=s]
440 {exp coef:0} = {
441 0.54218e+00 0.10000e+01
442 })
443 (type: [am=s]
444 {exp coef:0} = {
445 0.20904e+00 0.10000e+01
446 })
447 (type: [am=p]
448 {exp coef:0} = {
449 0.35122e+03 0.55257e-03
450 0.82978e+02 0.46211e-02
451 0.26267e+02 0.23794e-01
452 0.99307e+01 0.76241e-01
453 0.40670e+01 0.18912e+00
454 })
455 (type: [am=p]
456 {exp coef:0} = {
457 0.17246e+01 0.10000e+01
458 })
459 (type: [am=p]
460 {exp coef:0} = {
461 0.71976e+00 0.10000e+01
462 })
463 (type: [am=p]
464 {exp coef:0} = {
465 0.28624e+00 0.10000e+01
466 })
467 (type: [am=p]
468 {exp coef:0} = {
469 0.10789e+00 0.10000e+01
470 })
471 (type: [(am=d puream=1)]
472 {exp coef:0} = {
473 0.84000e+01 0.10000e+01
474 })
475 (type: [(am=d puream=1)]
476 {exp coef:0} = {
477 0.26000e+01 0.10000e+01
478 })
479 (type: [(am=d puream=1)]
480 {exp coef:0} = {
481 0.10000e+01 0.10000e+01
482 })
483 (type: [(am=d puream=1)]
484 {exp coef:0} = {
485 0.35000e+00 0.10000e+01
486 })
487 (type: [(am=f puream=1)]
488 {exp coef:0} = {
489 0.26000e+01 0.10000e+01
490 })
491 (type: [(am=f puream=1)]
492 {exp coef:0} = {
493 0.10500e+01 0.10000e+01
494 })
495 (type: [(am=g puream=1)]
496 {exp coef:0} = {
497 0.17000e+01 0.10000e+01
498 })
499 (type: [am=s]
500 {exp coef:0} = {
501 0.74924e-01 0.10000e+01
502 })
503 (type: [am=p]
504 {exp coef:0} = {
505 0.37856e-01 0.10000e+01
506 })
507 (type: [(am=d puream=1)]
508 {exp coef:0} = {
509 0.11357e+00 0.10000e+01
510 })
511 (type: [(am=f puream=1)]
512 {exp coef:0} = {
513 0.15142e+00 0.10000e+01
514 })
515 (type: [(am=g puream=1)]
516 {exp coef:0} = {
517 0.18928e+00 0.10000e+01
518 })
519 ]
520 silicon: "pc-3-aug": [
521 (type: [am=s]
522 {exp coef:0} = {
523 0.91848e+06 0.12650e-04
524 0.13759e+06 0.98336e-04
525 0.31289e+05 0.51783e-03
526 0.88507e+04 0.21853e-02
527 0.28819e+04 0.79183e-02
528 0.10381e+04 0.25222e-01
529 0.40397e+03 0.70531e-01
530 0.16697e+03 0.16612e+00
531 0.72202e+02 0.30560e+00
532 0.32334e+02 0.35748e+00
533 0.14771e+02 0.19583e+00
534 0.59240e+01 0.23686e-01
535 })
536 (type: [am=s]
537 {exp coef:0} = {
538 0.88507e+04 -0.40074e-05
539 0.28819e+04 -0.55577e-05
540 0.10381e+04 -0.15833e-03
541 0.40397e+03 -0.68701e-03
542 0.16697e+03 -0.51741e-02
543 0.72202e+02 -0.19323e-01
544 0.32334e+02 -0.60309e-01
545 0.14771e+02 -0.51880e-01
546 0.59240e+01 0.17152e+00
547 0.26285e+01 0.30338e+00
548 })
549 (type: [am=s]
550 {exp coef:0} = {
551 0.10381e+04 0.93287e-05
552 0.40397e+03 0.67519e-04
553 0.16697e+03 0.40170e-03
554 0.72202e+02 0.18138e-02
555 0.32334e+02 0.55784e-02
556 0.14771e+02 0.69224e-02
557 0.59240e+01 -0.26192e-01
558 0.26285e+01 -0.12508e+00
559 0.11360e+01 -0.17545e+00
560 })
561 (type: [am=s]
562 {exp coef:0} = {
563 0.35611e+00 0.10000e+01
564 })
565 (type: [am=s]
566 {exp coef:0} = {
567 0.16384e+00 0.10000e+01
568 })
569 (type: [am=s]
570 {exp coef:0} = {
571 0.68062e-01 0.10000e+01
572 })
573 (type: [am=p]
574 {exp coef:0} = {
575 0.25529e+04 0.10925e-03
576 0.60606e+03 0.95808e-03
577 0.19555e+03 0.54477e-02
578 0.72844e+02 0.23607e-01
579 0.30401e+02 0.72280e-01
580 0.13565e+02 0.17561e+00
581 0.62479e+01 0.30405e+00
582 0.28977e+01 0.35739e+00
583 0.13321e+01 0.23612e+00
584 })
585 (type: [am=p]
586 {exp coef:0} = {
587 0.60606e+03 0.62893e-05
588 0.19555e+03 -0.38321e-05
589 0.72844e+02 0.10549e-03
590 0.30401e+02 -0.41779e-03
591 0.13565e+02 -0.51137e-03
592 0.62479e+01 -0.70295e-02
593 0.28977e+01 -0.43975e-02
594 0.13321e+01 0.51784e-02
595 0.58716e+00 0.13923e+00
596 })
597 (type: [am=p]
598 {exp coef:0} = {
599 0.26362e+00 0.10000e+01
600 })
601 (type: [am=p]
602 {exp coef:0} = {
603 0.10828e+00 0.10000e+01
604 })
605 (type: [am=p]
606 {exp coef:0} = {
607 0.41189e-01 0.10000e+01
608 })
609 (type: [(am=d puream=1)]
610 {exp coef:0} = {
611 0.66600e+01 0.10000e+01
612 })
613 (type: [(am=d puream=1)]
614 {exp coef:0} = {
615 0.17500e+01 0.10000e+01
616 })
617 (type: [(am=d puream=1)]
618 {exp coef:0} = {
619 0.52000e+00 0.10000e+01
620 })
621 (type: [(am=d puream=1)]
622 {exp coef:0} = {
623 0.19000e+00 0.10000e+01
624 })
625 (type: [(am=f puream=1)]
626 {exp coef:0} = {
627 0.11500e+01 0.10000e+01
628 })
629 (type: [(am=f puream=1)]
630 {exp coef:0} = {
631 0.38000e+00 0.10000e+01
632 })
633 (type: [(am=g puream=1)]
634 {exp coef:0} = {
635 0.65000e+00 0.10000e+01
636 })
637 (type: [am=s]
638 {exp coef:0} = {
639 0.26105e-01 0.10000e+01
640 })
641 (type: [am=p]
642 {exp coef:0} = {
643 0.14560e-01 0.10000e+01
644 })
645 (type: [(am=d puream=1)]
646 {exp coef:0} = {
647 0.43680e-01 0.10000e+01
648 })
649 (type: [(am=f puream=1)]
650 {exp coef:0} = {
651 0.58240e-01 0.10000e+01
652 })
653 (type: [(am=g puream=1)]
654 {exp coef:0} = {
655 0.72800e-01 0.10000e+01
656 })
657 ]
658 phosphorus: "pc-3-aug": [
659 (type: [am=s]
660 {exp coef:0} = {
661 0.10637e+07 0.12509e-04
662 0.16000e+06 0.96671e-04
663 0.36513e+05 0.50682e-03
664 0.10359e+05 0.21310e-02
665 0.33828e+04 0.76925e-02
666 0.12223e+04 0.24421e-01
667 0.47730e+03 0.68122e-01
668 0.19809e+03 0.16069e+00
669 0.85994e+02 0.29867e+00
670 0.38627e+02 0.35878e+00
671 0.17688e+02 0.20616e+00
672 0.72551e+01 0.27386e-01
673 })
674 (type: [am=s]
675 {exp coef:0} = {
676 0.10359e+05 -0.34502e-05
677 0.33828e+04 -0.53427e-05
678 0.12223e+04 -0.13814e-03
679 0.47730e+03 -0.60882e-03
680 0.19809e+03 -0.45064e-02
681 0.85994e+02 -0.17071e-01
682 0.38627e+02 -0.53954e-01
683 0.17688e+02 -0.51494e-01
684 0.72551e+01 0.13758e+00
685 0.32699e+01 0.27525e+00
686 })
687 (type: [am=s]
688 {exp coef:0} = {
689 0.12223e+04 0.15801e-04
690 0.47730e+03 0.11353e-03
691 0.19809e+03 0.67329e-03
692 0.85994e+02 0.30314e-02
693 0.38627e+02 0.92292e-02
694 0.17688e+02 0.11936e-01
695 0.72551e+01 -0.35725e-01
696 0.32699e+01 -0.15875e+00
697 0.14313e+01 -0.21236e+00
698 })
699 (type: [am=s]
700 {exp coef:0} = {
701 0.47047e+00 0.10000e+01
702 })
703 (type: [am=s]
704 {exp coef:0} = {
705 0.21289e+00 0.10000e+01
706 })
707 (type: [am=s]
708 {exp coef:0} = {
709 0.87742e-01 0.10000e+01
710 })
711 (type: [am=p]
712 {exp coef:0} = {
713 0.27622e+04 0.12618e-03
714 0.65478e+03 0.11048e-02
715 0.21258e+03 0.61483e-02
716 0.79895e+02 0.26307e-01
717 0.33366e+02 0.79866e-01
718 0.14986e+02 0.18840e+00
719 0.69680e+01 0.31362e+00
720 0.32818e+01 0.35326e+00
721 0.15247e+01 0.21366e+00
722 })
723 (type: [am=p]
724 {exp coef:0} = {
725 0.65478e+03 0.59592e-05
726 0.21258e+03 -0.68086e-05
727 0.79895e+02 0.74513e-04
728 0.33366e+02 -0.60664e-03
729 0.14986e+02 -0.12604e-02
730 0.69680e+01 -0.94719e-02
731 0.32818e+01 -0.44014e-02
732 0.15247e+01 0.12466e-01
733 0.66924e+00 0.21343e+00
734 })
735 (type: [am=p]
736 {exp coef:0} = {
737 0.29929e+00 0.10000e+01
738 })
739 (type: [am=p]
740 {exp coef:0} = {
741 0.12811e+00 0.10000e+01
742 })
743 (type: [am=p]
744 {exp coef:0} = {
745 0.50992e-01 0.10000e+01
746 })
747 (type: [(am=d puream=1)]
748 {exp coef:0} = {
749 0.77100e+01 0.10000e+01
750 })
751 (type: [(am=d puream=1)]
752 {exp coef:0} = {
753 0.20300e+01 0.10000e+01
754 })
755 (type: [(am=d puream=1)]
756 {exp coef:0} = {
757 0.60000e+00 0.10000e+01
758 })
759 (type: [(am=d puream=1)]
760 {exp coef:0} = {
761 0.22000e+00 0.10000e+01
762 })
763 (type: [(am=f puream=1)]
764 {exp coef:0} = {
765 0.13400e+01 0.10000e+01
766 })
767 (type: [(am=f puream=1)]
768 {exp coef:0} = {
769 0.45000e+00 0.10000e+01
770 })
771 (type: [(am=g puream=1)]
772 {exp coef:0} = {
773 0.72000e+00 0.10000e+01
774 })
775 (type: [am=s]
776 {exp coef:0} = {
777 0.33408e-01 0.10000e+01
778 })
779 (type: [am=p]
780 {exp coef:0} = {
781 0.18800e-01 0.10000e+01
782 })
783 (type: [(am=d puream=1)]
784 {exp coef:0} = {
785 0.56399e-01 0.10000e+01
786 })
787 (type: [(am=f puream=1)]
788 {exp coef:0} = {
789 0.75199e-01 0.10000e+01
790 })
791 (type: [(am=g puream=1)]
792 {exp coef:0} = {
793 0.93999e-01 0.10000e+01
794 })
795 ]
796 sulfur: "pc-3-aug": [
797 (type: [am=s]
798 {exp coef:0} = {
799 0.12504e+07 0.12023e-04
800 0.18808e+06 0.92935e-04
801 0.42918e+05 0.48720e-03
802 0.12179e+05 0.20479e-02
803 0.39787e+04 0.73897e-02
804 0.14381e+04 0.23481e-01
805 0.56167e+03 0.65685e-01
806 0.23311e+03 0.15597e+00
807 0.10122e+03 0.29322e+00
808 0.45493e+02 0.36011e+00
809 0.20847e+02 0.21506e+00
810 0.86492e+01 0.30782e-01
811 })
812 (type: [am=s]
813 {exp coef:0} = {
814 0.12179e+05 -0.30383e-05
815 0.39787e+04 -0.46456e-05
816 0.14381e+04 -0.12316e-03
817 0.56167e+03 -0.54723e-03
818 0.23311e+03 -0.40702e-02
819 0.10122e+03 -0.15652e-01
820 0.45493e+02 -0.50309e-01
821 0.20847e+02 -0.51517e-01
822 0.86492e+01 0.11823e+00
823 0.39456e+01 0.25628e+00
824 })
825 (type: [am=s]
826 {exp coef:0} = {
827 0.14381e+04 0.19556e-04
828 0.56167e+03 0.14386e-03
829 0.23311e+03 0.84419e-03
830 0.10122e+03 0.38621e-02
831 0.45493e+02 0.11813e-01
832 0.20847e+02 0.16114e-01
833 0.86492e+01 -0.41492e-01
834 0.39456e+01 -0.18517e+00
835 0.17472e+01 -0.23963e+00
836 })
837 (type: [am=s]
838 {exp coef:0} = {
839 0.59953e+00 0.10000e+01
840 })
841 (type: [am=s]
842 {exp coef:0} = {
843 0.27127e+00 0.10000e+01
844 })
845 (type: [am=s]
846 {exp coef:0} = {
847 0.11080e+00 0.10000e+01
848 })
849 (type: [am=p]
850 {exp coef:0} = {
851 0.32858e+04 0.12062e-03
852 0.77893e+03 0.10587e-02
853 0.25276e+03 0.59191e-02
854 0.95100e+02 0.25405e-01
855 0.39820e+02 0.77859e-01
856 0.17925e+02 0.18578e+00
857 0.83699e+01 0.31347e+00
858 0.39655e+01 0.35718e+00
859 0.18540e+01 0.21179e+00
860 })
861 (type: [am=p]
862 {exp coef:0} = {
863 0.77893e+03 0.42397e-05
864 0.25276e+03 -0.74333e-05
865 0.95100e+02 0.27726e-04
866 0.39820e+02 -0.65028e-03
867 0.17925e+02 -0.18933e-02
868 0.83699e+01 -0.10191e-01
869 0.39655e+01 -0.76291e-02
870 0.18540e+01 0.21032e-01
871 0.81971e+00 0.24347e+00
872 })
873 (type: [am=p]
874 {exp coef:0} = {
875 0.36117e+00 0.10000e+01
876 })
877 (type: [am=p]
878 {exp coef:0} = {
879 0.15097e+00 0.10000e+01
880 })
881 (type: [am=p]
882 {exp coef:0} = {
883 0.59620e-01 0.10000e+01
884 })
885 (type: [(am=d puream=1)]
886 {exp coef:0} = {
887 0.87600e+01 0.10000e+01
888 })
889 (type: [(am=d puream=1)]
890 {exp coef:0} = {
891 0.23000e+01 0.10000e+01
892 })
893 (type: [(am=d puream=1)]
894 {exp coef:0} = {
895 0.68000e+00 0.10000e+01
896 })
897 (type: [(am=d puream=1)]
898 {exp coef:0} = {
899 0.25000e+00 0.10000e+01
900 })
901 (type: [(am=f puream=1)]
902 {exp coef:0} = {
903 0.15300e+01 0.10000e+01
904 })
905 (type: [(am=f puream=1)]
906 {exp coef:0} = {
907 0.51000e+00 0.10000e+01
908 })
909 (type: [(am=g puream=1)]
910 {exp coef:0} = {
911 0.79000e+00 0.10000e+01
912 })
913 (type: [am=s]
914 {exp coef:0} = {
915 0.41837e-01 0.10000e+01
916 })
917 (type: [am=p]
918 {exp coef:0} = {
919 0.21820e-01 0.10000e+01
920 })
921 (type: [(am=d puream=1)]
922 {exp coef:0} = {
923 0.65461e-01 0.10000e+01
924 })
925 (type: [(am=f puream=1)]
926 {exp coef:0} = {
927 0.87282e-01 0.10000e+01
928 })
929 (type: [(am=g puream=1)]
930 {exp coef:0} = {
931 0.10910e+00 0.10000e+01
932 })
933 ]
934 chlorine: "pc-3-aug": [
935 (type: [am=s]
936 {exp coef:0} = {
937 0.14611e+07 0.11534e-04
938 0.21959e+06 0.89235e-04
939 0.50085e+05 0.46811e-03
940 0.14206e+05 0.19692e-02
941 0.46389e+04 0.71112e-02
942 0.16763e+04 0.22625e-01
943 0.65451e+03 0.63488e-01
944 0.27153e+03 0.15173e+00
945 0.11787e+03 0.28826e+00
946 0.52984e+02 0.36113e+00
947 0.24292e+02 0.22303e+00
948 0.10184e+02 0.34031e-01
949 })
950 (type: [am=s]
951 {exp coef:0} = {
952 0.14206e+05 -0.27093e-05
953 0.46389e+04 -0.43191e-05
954 0.16763e+04 -0.10907e-03
955 0.65451e+03 -0.48853e-03
956 0.27153e+03 -0.36327e-02
957 0.11787e+03 -0.14142e-01
958 0.52984e+02 -0.46167e-01
959 0.24292e+02 -0.50107e-01
960 0.10184e+02 0.99999e-01
961 0.46928e+01 0.23750e+00
962 })
963 (type: [am=s]
964 {exp coef:0} = {
965 0.46389e+04 0.28740e-05
966 0.16763e+04 0.24949e-04
967 0.65451e+03 0.18272e-03
968 0.27153e+03 0.10821e-02
969 0.11787e+03 0.49846e-02
970 0.52984e+02 0.15414e-01
971 0.24292e+02 0.21774e-01
972 0.10184e+02 -0.48881e-01
973 0.46928e+01 -0.21808e+00
974 0.20974e+01 -0.27412e+00
975 })
976 (type: [am=s]
977 {exp coef:0} = {
978 0.74867e+00 0.10000e+01
979 })
980 (type: [am=s]
981 {exp coef:0} = {
982 0.33613e+00 0.10000e+01
983 })
984 (type: [am=s]
985 {exp coef:0} = {
986 0.13573e+00 0.10000e+01
987 })
988 (type: [am=p]
989 {exp coef:0} = {
990 0.38457e+04 0.11653e-03
991 0.91123e+03 0.10250e-02
992 0.29564e+03 0.57481e-02
993 0.11140e+03 0.24700e-01
994 0.46767e+02 0.76263e-01
995 0.21106e+02 0.18343e+00
996 0.99058e+01 0.31219e+00
997 0.47347e+01 0.35836e+00
998 0.22364e+01 0.21176e+00
999 })
1000 (type: [am=p]
1001 {exp coef:0} = {
1002 0.91123e+03 0.35761e-05
1003 0.29564e+03 -0.77768e-05
1004 0.11140e+03 0.67666e-05
1005 0.46767e+02 -0.69394e-03
1006 0.21106e+02 -0.22563e-02
1007 0.99058e+01 -0.11018e-01
1008 0.47347e+01 -0.93663e-02
1009 0.22364e+01 0.25171e-01
1010 0.10071e+01 0.25574e+00
1011 })
1012 (type: [am=p]
1013 {exp coef:0} = {
1014 0.44369e+00 0.10000e+01
1015 })
1016 (type: [am=p]
1017 {exp coef:0} = {
1018 0.18488e+00 0.10000e+01
1019 })
1020 (type: [am=p]
1021 {exp coef:0} = {
1022 0.73268e-01 0.10000e+01
1023 })
1024 (type: [(am=d puream=1)]
1025 {exp coef:0} = {
1026 0.98100e+01 0.10000e+01
1027 })
1028 (type: [(am=d puream=1)]
1029 {exp coef:0} = {
1030 0.25800e+01 0.10000e+01
1031 })
1032 (type: [(am=d puream=1)]
1033 {exp coef:0} = {
1034 0.76000e+00 0.10000e+01
1035 })
1036 (type: [(am=d puream=1)]
1037 {exp coef:0} = {
1038 0.28000e+00 0.10000e+01
1039 })
1040 (type: [(am=f puream=1)]
1041 {exp coef:0} = {
1042 0.17200e+01 0.10000e+01
1043 })
1044 (type: [(am=f puream=1)]
1045 {exp coef:0} = {
1046 0.57000e+00 0.10000e+01
1047 })
1048 (type: [(am=g puream=1)]
1049 {exp coef:0} = {
1050 0.86000e+00 0.10000e+01
1051 })
1052 (type: [am=s]
1053 {exp coef:0} = {
1054 0.50711e-01 0.10000e+01
1055 })
1056 (type: [am=p]
1057 {exp coef:0} = {
1058 0.26904e-01 0.10000e+01
1059 })
1060 (type: [(am=d puream=1)]
1061 {exp coef:0} = {
1062 0.80711e-01 0.10000e+01
1063 })
1064 (type: [(am=f puream=1)]
1065 {exp coef:0} = {
1066 0.10761e+00 0.10000e+01
1067 })
1068 (type: [(am=g puream=1)]
1069 {exp coef:0} = {
1070 0.13452e+00 0.10000e+01
1071 })
1072 ]
1073)
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