source: ThirdParty/mpqc_open/lib/basis/cc-pvqz.kv@ c3f795

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since c3f795 was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 72.0 KB
RevLine 
[0b990d]1%BASIS "cc-pVQZ" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
6% He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
7%Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
8%Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
9%Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
10%Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
11%
12%
13% BASIS SET: (6s,3p,2d,1f) -> [4s,3p,2d,1f]
14 hydrogen: "cc-pVQZ": [
15 (type: [am = s]
16 {exp coef:0} = {
17 82.640000000 0.20060000000E-02
18 12.410000000 0.15343000000E-01
19 2.8240000000 0.75579000000E-01
20 })
21 (type: [am = s]
22 {exp coef:0} = {
23 0.79770000000 1.0000000000
24 })
25 (type: [am = s]
26 {exp coef:0} = {
27 0.25810000000 1.0000000000
28 })
29 (type: [am = s]
30 {exp coef:0} = {
31 0.89890000000E-01 1.0000000000
32 })
33 (type: [am = p]
34 {exp coef:0} = {
35 2.2920000000 1.0000000000
36 })
37 (type: [am = p]
38 {exp coef:0} = {
39 0.83800000000 1.0000000000
40 })
41 (type: [am = p]
42 {exp coef:0} = {
43 0.29200000000 1.0000000000
44 })
45 (type: [(am = d puream = 1)]
46 {exp coef:0} = {
47 2.0620000000 1.0000000000
48 })
49 (type: [(am = d puream = 1)]
50 {exp coef:0} = {
51 0.66200000000 1.0000000000
52 })
53 (type: [(am = f puream = 1)]
54 {exp coef:0} = {
55 1.3970000000 1.0000000000
56 })
57 ]
58%
59% BASIS SET: (7s,3p,2d,1f) -> [4s,3p,2d,1f]
60 helium: "cc-pVQZ": [
61 (type: [am = s]
62 {exp coef:0} = {
63 528.50000000 0.94000000000E-03
64 79.310000000 0.72140000000E-02
65 18.050000000 0.35975000000E-01
66 5.0850000000 0.12778200000
67 })
68 (type: [am = s]
69 {exp coef:0} = {
70 1.6090000000 1.0000000000
71 })
72 (type: [am = s]
73 {exp coef:0} = {
74 0.53630000000 1.0000000000
75 })
76 (type: [am = s]
77 {exp coef:0} = {
78 0.18330000000 1.0000000000
79 })
80 (type: [am = p]
81 {exp coef:0} = {
82 5.9940000000 1.0000000000
83 })
84 (type: [am = p]
85 {exp coef:0} = {
86 1.7450000000 1.0000000000
87 })
88 (type: [am = p]
89 {exp coef:0} = {
90 0.56000000000 1.0000000000
91 })
92 (type: [(am = d puream = 1)]
93 {exp coef:0} = {
94 4.2990000000 1.0000000000
95 })
96 (type: [(am = d puream = 1)]
97 {exp coef:0} = {
98 1.2230000000 1.0000000000
99 })
100 (type: [(am = f puream = 1)]
101 {exp coef:0} = {
102 2.6800000000 1.0000000000
103 })
104 ]
105%
106% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
107 lithium: "cc-pVQZ": [
108 (type: [am = s am = s]
109 {exp coef:0 coef:1} = {
110 6601.0000000 0.11700000000E-03 -0.18000000000E-04
111 989.70000000 0.91100000000E-03 -0.14200000000E-03
112 225.70000000 0.47280000000E-02 -0.74100000000E-03
113 64.290000000 0.19197000000E-01 -0.30200000000E-02
114 21.180000000 0.63047000000E-01 -0.10123000000E-01
115 7.7240000000 0.16320800000 -0.27094000000E-01
116 3.0030000000 0.31482700000 -0.57359000000E-01
117 1.2120000000 0.39393600000 -0.93895000000E-01
118 0.49300000000 0.19691800000 -0.12109100000
119 })
120 (type: [am = s]
121 {exp coef:0} = {
122 0.95150000000E-01 1.0000000000
123 })
124 (type: [am = s]
125 {exp coef:0} = {
126 0.47910000000E-01 1.0000000000
127 })
128 (type: [am = s]
129 {exp coef:0} = {
130 0.22200000000E-01 1.0000000000
131 })
132 (type: [am = p]
133 {exp coef:0} = {
134 6.2500000000 0.33880000000E-02
135 1.3700000000 0.19316000000E-01
136 0.36720000000 0.79104000000E-01
137 })
138 (type: [am = p]
139 {exp coef:0} = {
140 0.11920000000 1.0000000000
141 })
142 (type: [am = p]
143 {exp coef:0} = {
144 0.44740000000E-01 1.0000000000
145 })
146 (type: [am = p]
147 {exp coef:0} = {
148 0.17950000000E-01 1.0000000000
149 })
150 (type: [(am = d puream = 1)]
151 {exp coef:0} = {
152 0.34400000000 1.0000000000
153 })
154 (type: [(am = d puream = 1)]
155 {exp coef:0} = {
156 0.15300000000 1.0000000000
157 })
158 (type: [(am = d puream = 1)]
159 {exp coef:0} = {
160 0.68000000000E-01 1.0000000000
161 })
162 (type: [(am = f puream = 1)]
163 {exp coef:0} = {
164 0.24600000000 1.0000000000
165 })
166 (type: [(am = f puream = 1)]
167 {exp coef:0} = {
168 0.12920000000 1.0000000000
169 })
170 (type: [(am = g puream = 1)]
171 {exp coef:0} = {
172 0.23800000000 1.0000000000
173 })
174 ]
175%
176% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
177 beryllium: "cc-pVQZ": [
178 (type: [am = s am = s]
179 {exp coef:0 coef:1} = {
180 14630.000000 0.92000000000E-04 -0.17000000000E-04
181 2191.0000000 0.71300000000E-03 -0.13000000000E-03
182 498.20000000 0.37350000000E-02 -0.67900000000E-03
183 140.90000000 0.15468000000E-01 -0.28570000000E-02
184 45.860000000 0.52874000000E-01 -0.98130000000E-02
185 16.470000000 0.14569400000 -0.28609000000E-01
186 6.3190000000 0.30268100000 -0.63760000000E-01
187 2.5350000000 0.40493600000 -0.11723100000
188 1.0350000000 0.22238700000 -0.12120200000
189 })
190 (type: [am = s]
191 {exp coef:0} = {
192 0.25280000000 1.0000000000
193 })
194 (type: [am = s]
195 {exp coef:0} = {
196 0.10520000000 1.0000000000
197 })
198 (type: [am = s]
199 {exp coef:0} = {
200 0.42610000000E-01 1.0000000000
201 })
202 (type: [am = p]
203 {exp coef:0} = {
204 14.030000000 0.40990000000E-02
205 3.1680000000 0.25626000000E-01
206 0.90240000000 0.10376800000
207 })
208 (type: [am = p]
209 {exp coef:0} = {
210 0.30360000000 1.0000000000
211 })
212 (type: [am = p]
213 {exp coef:0} = {
214 0.11300000000 1.0000000000
215 })
216 (type: [am = p]
217 {exp coef:0} = {
218 0.42860000000E-01 1.0000000000
219 })
220 (type: [(am = d puream = 1)]
221 {exp coef:0} = {
222 1.0720000000 1.0000000000
223 })
224 (type: [(am = d puream = 1)]
225 {exp coef:0} = {
226 0.44100000000 1.0000000000
227 })
228 (type: [(am = d puream = 1)]
229 {exp coef:0} = {
230 0.18110000000 1.0000000000
231 })
232 (type: [(am = f puream = 1)]
233 {exp coef:0} = {
234 0.48100000000 1.0000000000
235 })
236 (type: [(am = f puream = 1)]
237 {exp coef:0} = {
238 0.25500000000 1.0000000000
239 })
240 (type: [(am = g puream = 1)]
241 {exp coef:0} = {
242 0.41500000000 1.0000000000
243 })
244 ]
245%
246% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
247 boron: "cc-pVQZ": [
248 (type: [am = s am = s]
249 {exp coef:0 coef:1} = {
250 23870.000000 0.88000000000E-04 -0.18000000000E-04
251 3575.0000000 0.68700000000E-03 -0.13900000000E-03
252 812.80000000 0.36000000000E-02 -0.72500000000E-03
253 229.70000000 0.14949000000E-01 -0.30630000000E-02
254 74.690000000 0.51435000000E-01 -0.10581000000E-01
255 26.810000000 0.14330200000 -0.31365000000E-01
256 10.320000000 0.30093500000 -0.71012000000E-01
257 4.1780000000 0.40352600000 -0.13210300000
258 1.7270000000 0.22534000000 -0.12307200000
259 })
260 (type: [am = s]
261 {exp coef:0} = {
262 0.47040000000 1.0000000000
263 })
264 (type: [am = s]
265 {exp coef:0} = {
266 0.18960000000 1.0000000000
267 })
268 (type: [am = s]
269 {exp coef:0} = {
270 0.73940000000E-01 1.0000000000
271 })
272 (type: [am = p]
273 {exp coef:0} = {
274 22.260000000 0.50950000000E-02
275 5.0580000000 0.33206000000E-01
276 1.4870000000 0.13231400000
277 })
278 (type: [am = p]
279 {exp coef:0} = {
280 0.50710000000 1.0000000000
281 })
282 (type: [am = p]
283 {exp coef:0} = {
284 0.18120000000 1.0000000000
285 })
286 (type: [am = p]
287 {exp coef:0} = {
288 0.64630000000E-01 1.0000000000
289 })
290 (type: [(am = d puream = 1)]
291 {exp coef:0} = {
292 1.1100000000 1.0000000000
293 })
294 (type: [(am = d puream = 1)]
295 {exp coef:0} = {
296 0.40200000000 1.0000000000
297 })
298 (type: [(am = d puream = 1)]
299 {exp coef:0} = {
300 0.14500000000 1.0000000000
301 })
302 (type: [(am = f puream = 1)]
303 {exp coef:0} = {
304 0.88200000000 1.0000000000
305 })
306 (type: [(am = f puream = 1)]
307 {exp coef:0} = {
308 0.31100000000 1.0000000000
309 })
310 (type: [(am = g puream = 1)]
311 {exp coef:0} = {
312 0.67300000000 1.0000000000
313 })
314 ]
315%
316% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
317 carbon: "cc-pVQZ": [
318 (type: [am = s am = s]
319 {exp coef:0 coef:1} = {
320 33980.000000 0.91000000000E-04 -0.19000000000E-04
321 5089.0000000 0.70400000000E-03 -0.15100000000E-03
322 1157.0000000 0.36930000000E-02 -0.78500000000E-03
323 326.60000000 0.15360000000E-01 -0.33240000000E-02
324 106.10000000 0.52929000000E-01 -0.11512000000E-01
325 38.110000000 0.14704300000 -0.34160000000E-01
326 14.750000000 0.30563100000 -0.77173000000E-01
327 6.0350000000 0.39934500000 -0.14149300000
328 2.5300000000 0.21705100000 -0.11801900000
329 })
330 (type: [am = s]
331 {exp coef:0} = {
332 0.73550000000 1.0000000000
333 })
334 (type: [am = s]
335 {exp coef:0} = {
336 0.29050000000 1.0000000000
337 })
338 (type: [am = s]
339 {exp coef:0} = {
340 0.11110000000 1.0000000000
341 })
342 (type: [am = p]
343 {exp coef:0} = {
344 34.510000000 0.53780000000E-02
345 7.9150000000 0.36132000000E-01
346 2.3680000000 0.14249300000
347 })
348 (type: [am = p]
349 {exp coef:0} = {
350 0.81320000000 1.0000000000
351 })
352 (type: [am = p]
353 {exp coef:0} = {
354 0.28900000000 1.0000000000
355 })
356 (type: [am = p]
357 {exp coef:0} = {
358 0.10070000000 1.0000000000
359 })
360 (type: [(am = d puream = 1)]
361 {exp coef:0} = {
362 1.8480000000 1.0000000000
363 })
364 (type: [(am = d puream = 1)]
365 {exp coef:0} = {
366 0.64900000000 1.0000000000
367 })
368 (type: [(am = d puream = 1)]
369 {exp coef:0} = {
370 0.22800000000 1.0000000000
371 })
372 (type: [(am = f puream = 1)]
373 {exp coef:0} = {
374 1.4190000000 1.0000000000
375 })
376 (type: [(am = f puream = 1)]
377 {exp coef:0} = {
378 0.48500000000 1.0000000000
379 })
380 (type: [(am = g puream = 1)]
381 {exp coef:0} = {
382 1.0110000000 1.0000000000
383 })
384 ]
385%
386% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
387 nitrogen: "cc-pVQZ": [
388 (type: [am = s am = s]
389 {exp coef:0 coef:1} = {
390 45840.000000 0.92000000000E-04 -0.20000000000E-04
391 6868.0000000 0.71700000000E-03 -0.15900000000E-03
392 1563.0000000 0.37490000000E-02 -0.82400000000E-03
393 442.40000000 0.15532000000E-01 -0.34780000000E-02
394 144.30000000 0.53146000000E-01 -0.11966000000E-01
395 52.180000000 0.14678700000 -0.35388000000E-01
396 20.340000000 0.30466300000 -0.80077000000E-01
397 8.3810000000 0.39768400000 -0.14672200000
398 3.5290000000 0.21764100000 -0.11636000000
399 })
400 (type: [am = s]
401 {exp coef:0} = {
402 1.0540000000 1.0000000000
403 })
404 (type: [am = s]
405 {exp coef:0} = {
406 0.41180000000 1.0000000000
407 })
408 (type: [am = s]
409 {exp coef:0} = {
410 0.15520000000 1.0000000000
411 })
412 (type: [am = p]
413 {exp coef:0} = {
414 49.330000000 0.55330000000E-02
415 11.370000000 0.37962000000E-01
416 3.4350000000 0.14902800000
417 })
418 (type: [am = p]
419 {exp coef:0} = {
420 1.1820000000 1.0000000000
421 })
422 (type: [am = p]
423 {exp coef:0} = {
424 0.41730000000 1.0000000000
425 })
426 (type: [am = p]
427 {exp coef:0} = {
428 0.14280000000 1.0000000000
429 })
430 (type: [(am = d puream = 1)]
431 {exp coef:0} = {
432 2.8370000000 1.0000000000
433 })
434 (type: [(am = d puream = 1)]
435 {exp coef:0} = {
436 0.96800000000 1.0000000000
437 })
438 (type: [(am = d puream = 1)]
439 {exp coef:0} = {
440 0.33500000000 1.0000000000
441 })
442 (type: [(am = f puream = 1)]
443 {exp coef:0} = {
444 2.0270000000 1.0000000000
445 })
446 (type: [(am = f puream = 1)]
447 {exp coef:0} = {
448 0.68500000000 1.0000000000
449 })
450 (type: [(am = g puream = 1)]
451 {exp coef:0} = {
452 1.4270000000 1.0000000000
453 })
454 ]
455%
456% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
457 oxygen: "cc-pVQZ": [
458 (type: [am = s am = s]
459 {exp coef:0 coef:1} = {
460 61420.000000 0.90000000000E-04 -0.20000000000E-04
461 9199.0000000 0.69800000000E-03 -0.15900000000E-03
462 2091.0000000 0.36640000000E-02 -0.82900000000E-03
463 590.90000000 0.15218000000E-01 -0.35080000000E-02
464 192.30000000 0.52423000000E-01 -0.12156000000E-01
465 69.320000000 0.14592100000 -0.36261000000E-01
466 26.970000000 0.30525800000 -0.82992000000E-01
467 11.100000000 0.39850800000 -0.15209000000
468 4.6820000000 0.21698000000 -0.11533100000
469 })
470 (type: [am = s]
471 {exp coef:0} = {
472 1.4280000000 1.0000000000
473 })
474 (type: [am = s]
475 {exp coef:0} = {
476 0.55470000000 1.0000000000
477 })
478 (type: [am = s]
479 {exp coef:0} = {
480 0.20670000000 1.0000000000
481 })
482 (type: [am = p]
483 {exp coef:0} = {
484 63.420000000 0.60440000000E-02
485 14.660000000 0.41799000000E-01
486 4.4590000000 0.16114300000
487 })
488 (type: [am = p]
489 {exp coef:0} = {
490 1.5310000000 1.0000000000
491 })
492 (type: [am = p]
493 {exp coef:0} = {
494 0.53020000000 1.0000000000
495 })
496 (type: [am = p]
497 {exp coef:0} = {
498 0.17500000000 1.0000000000
499 })
500 (type: [(am = d puream = 1)]
501 {exp coef:0} = {
502 3.7750000000 1.0000000000
503 })
504 (type: [(am = d puream = 1)]
505 {exp coef:0} = {
506 1.3000000000 1.0000000000
507 })
508 (type: [(am = d puream = 1)]
509 {exp coef:0} = {
510 0.44400000000 1.0000000000
511 })
512 (type: [(am = f puream = 1)]
513 {exp coef:0} = {
514 2.6660000000 1.0000000000
515 })
516 (type: [(am = f puream = 1)]
517 {exp coef:0} = {
518 0.85900000000 1.0000000000
519 })
520 (type: [(am = g puream = 1)]
521 {exp coef:0} = {
522 1.8460000000 1.0000000000
523 })
524 ]
525%
526% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
527 fluorine: "cc-pVQZ": [
528 (type: [am = s am = s]
529 {exp coef:0 coef:1} = {
530 74530.000000 0.95000000000E-04 -0.22000000000E-04
531 11170.000000 0.73800000000E-03 -0.17200000000E-03
532 2543.0000000 0.38580000000E-02 -0.89100000000E-03
533 721.00000000 0.15926000000E-01 -0.37480000000E-02
534 235.90000000 0.54289000000E-01 -0.12862000000E-01
535 85.600000000 0.14951300000 -0.38061000000E-01
536 33.550000000 0.30825200000 -0.86239000000E-01
537 13.930000000 0.39485300000 -0.15586500000
538 5.9150000000 0.21103100000 -0.11091400000
539 })
540 (type: [am = s]
541 {exp coef:0} = {
542 1.8430000000 1.0000000000
543 })
544 (type: [am = s]
545 {exp coef:0} = {
546 0.71240000000 1.0000000000
547 })
548 (type: [am = s]
549 {exp coef:0} = {
550 0.26370000000 1.0000000000
551 })
552 (type: [am = p]
553 {exp coef:0} = {
554 80.390000000 0.63470000000E-02
555 18.630000000 0.44204000000E-01
556 5.6940000000 0.16851400000
557 })
558 (type: [am = p]
559 {exp coef:0} = {
560 1.9530000000 1.0000000000
561 })
562 (type: [am = p]
563 {exp coef:0} = {
564 0.67020000000 1.0000000000
565 })
566 (type: [am = p]
567 {exp coef:0} = {
568 0.21660000000 1.0000000000
569 })
570 (type: [(am = d puream = 1)]
571 {exp coef:0} = {
572 5.0140000000 1.0000000000
573 })
574 (type: [(am = d puream = 1)]
575 {exp coef:0} = {
576 1.7250000000 1.0000000000
577 })
578 (type: [(am = d puream = 1)]
579 {exp coef:0} = {
580 0.58600000000 1.0000000000
581 })
582 (type: [(am = f puream = 1)]
583 {exp coef:0} = {
584 3.5620000000 1.0000000000
585 })
586 (type: [(am = f puream = 1)]
587 {exp coef:0} = {
588 1.1480000000 1.0000000000
589 })
590 (type: [(am = g puream = 1)]
591 {exp coef:0} = {
592 2.3760000000 1.0000000000
593 })
594 ]
595%
596% BASIS SET: (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
597 neon: "cc-pVQZ": [
598 (type: [am = s am = s]
599 {exp coef:0 coef:1} = {
600 99920.000000 0.86000000000E-04 -0.20000000000E-04
601 14960.000000 0.66900000000E-03 -0.15800000000E-03
602 3399.0000000 0.35180000000E-02 -0.82400000000E-03
603 958.90000000 0.14667000000E-01 -0.35000000000E-02
604 311.20000000 0.50962000000E-01 -0.12233000000E-01
605 111.70000000 0.14374400000 -0.37017000000E-01
606 43.320000000 0.30456200000 -0.86113000000E-01
607 17.800000000 0.40010500000 -0.15838100000
608 7.5030000000 0.21864400000 -0.11428800000
609 })
610 (type: [am = s]
611 {exp coef:0} = {
612 2.3370000000 1.0000000000
613 })
614 (type: [am = s]
615 {exp coef:0} = {
616 0.90010000000 1.0000000000
617 })
618 (type: [am = s]
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1135 (type: [(am = f puream = 1)]
1136 {exp coef:0} = {
1137 0.86900000000 1.0000000000
1138 })
1139 (type: [(am = g puream = 1)]
1140 {exp coef:0} = {
1141 0.68300000000 1.0000000000
1142 })
1143 ]
1144%
1145% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
1146 chlorine: "cc-pVQZ": [
1147 (type: [am = s am = s am = s]
1148 {exp coef:0 coef:1 coef:2} = {
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1151 28430.000000 0.94778200000E-03 -0.26611300000E-03 0.80608600000E-04
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1153 2608.0000000 0.14462900000E-01 -0.41049700000E-02 0.12455100000E-02
1154 933.90000000 0.45658600000E-01 -0.13198700000E-01 0.39961200000E-02
1155 360.00000000 0.12324800000 -0.37534200000E-01 0.11475100000E-01
1156 147.00000000 0.26436900000 -0.89723300000E-01 0.27550400000E-01
1157 62.880000000 0.38298900000 -0.16767100000 0.53291700000E-01
1158 27.600000000 0.27093400000 -0.17476300000 0.57124600000E-01
1159 11.080000000 0.47140400000E-01 0.11490900000 -0.39520100000E-01
1160 5.0750000000 -0.37176600000E-02 0.56361800000 -0.26434300000
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1163 (type: [am = s]
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1166 })
1167 (type: [am = s]
1168 {exp coef:0} = {
1169 0.35270000000 1.0000000000
1170 })
1171 (type: [am = s]
1172 {exp coef:0} = {
1173 0.14310000000 1.0000000000
1174 })
1175 (type: [am = p am = p]
1176 {exp coef:0 coef:1} = {
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1178 403.60000000 0.40641200000E-02 -0.10935600000E-02
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1180 49.050000000 0.79461100000E-01 -0.21925800000E-01
1181 20.260000000 0.20892700000 -0.60138500000E-01
1182 8.7870000000 0.36494500000 -0.10692900000
1183 3.9190000000 0.37172500000 -0.12245400000
1184 1.7650000000 0.14629200000 0.38361900000E-01
1185 })
1186 (type: [am = p]
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1189 })
1190 (type: [am = p]
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1192 0.28390000000 1.0000000000
1193 })
1194 (type: [am = p]
1195 {exp coef:0} = {
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1198 (type: [(am = d puream = 1)]
1199 {exp coef:0} = {
1200 0.25400000000 1.0000000000
1201 })
1202 (type: [(am = d puream = 1)]
1203 {exp coef:0} = {
1204 0.62800000000 1.0000000000
1205 })
1206 (type: [(am = d puream = 1)]
1207 {exp coef:0} = {
1208 1.5510000000 1.0000000000
1209 })
1210 (type: [(am = f puream = 1)]
1211 {exp coef:0} = {
1212 0.42300000000 1.0000000000
1213 })
1214 (type: [(am = f puream = 1)]
1215 {exp coef:0} = {
1216 1.0890000000 1.0000000000
1217 })
1218 (type: [(am = g puream = 1)]
1219 {exp coef:0} = {
1220 0.82700000000 1.0000000000
1221 })
1222 ]
1223%
1224% BASIS SET: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
1225 argon: "cc-pVQZ": [
1226 (type: [am = s am = s am = s]
1227 {exp coef:0 coef:1 coef:2} = {
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1229 142300.00000 0.17694500000E-03 -0.50234600000E-04 0.15685100000E-04
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1231 9145.0000000 0.39286000000E-02 -0.11189500000E-02 0.34926400000E-03
1232 2970.0000000 0.14206400000E-01 -0.40827600000E-02 0.12797600000E-02
1233 1064.0000000 0.44811400000E-01 -0.13121600000E-01 0.41036500000E-02
1234 410.80000000 0.12100100000 -0.37285500000E-01 0.11778900000E-01
1235 168.00000000 0.26057900000 -0.89470900000E-01 0.28386800000E-01
1236 71.990000000 0.38136400000 -0.16805400000 0.55240600000E-01
1237 31.670000000 0.27605800000 -0.17959400000 0.60749200000E-01
1238 12.890000000 0.50517900000E-01 0.10295300000 -0.36201200000E-01
1239 5.9290000000 -0.35986600000E-02 0.56263000000 -0.27539800000
1240 2.6780000000 0.21879800000E-02 0.45035500000 -0.36284500000
1241 })
1242 (type: [am = s]
1243 {exp coef:0} = {
1244 0.94160000000 1.0000000000
1245 })
1246 (type: [am = s]
1247 {exp coef:0} = {
1248 0.42390000000 1.0000000000
1249 })
1250 (type: [am = s]
1251 {exp coef:0} = {
1252 0.17140000000 1.0000000000
1253 })
1254 (type: [am = p am = p]
1255 {exp coef:0 coef:1} = {
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1257 447.80000000 0.42517200000E-02 -0.11887000000E-02
1258 144.60000000 0.22327700000E-01 -0.63255300000E-02
1259 54.460000000 0.83087800000E-01 -0.23881300000E-01
1260 22.510000000 0.21711000000 -0.64923800000E-01
1261 9.7740000000 0.37450700000 -0.11544400000
1262 4.3680000000 0.36644500000 -0.12365100000
1263 1.9590000000 0.12924500000 0.64905500000E-01
1264 })
1265 (type: [am = p]
1266 {exp coef:0} = {
1267 0.82600000000 1.0000000000
1268 })
1269 (type: [am = p]
1270 {exp coef:0} = {
1271 0.32970000000 1.0000000000
1272 })
1273 (type: [am = p]
1274 {exp coef:0} = {
1275 0.12420000000 1.0000000000
1276 })
1277 (type: [(am = d puream = 1)]
1278 {exp coef:0} = {
1279 0.31100000000 1.0000000000
1280 })
1281 (type: [(am = d puream = 1)]
1282 {exp coef:0} = {
1283 0.76300000000 1.0000000000
1284 })
1285 (type: [(am = d puream = 1)]
1286 {exp coef:0} = {
1287 1.8730000000 1.0000000000
1288 })
1289 (type: [(am = f puream = 1)]
1290 {exp coef:0} = {
1291 0.54300000000 1.0000000000
1292 })
1293 (type: [(am = f puream = 1)]
1294 {exp coef:0} = {
1295 1.3250000000 1.0000000000
1296 })
1297 (type: [(am = g puream = 1)]
1298 {exp coef:0} = {
1299 1.0070000000 1.0000000000
1300 })
1301 ]
1302%
1303% BASIS SET: (22s,16p,7d,2f,1g) -> [7s,6p,4d,2f,1g]
1304 calcium: "cc-pVQZ": [
1305 (type: [am = s am = s am = s am = s]
1306 {exp coef:0 coef:1 coef:2 coef:3} = {
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1308 1123486.0000 0.17440000000E-04 -0.50700000000E-05 0.17500000000E-05 -0.42000000000E-06
1309 255663.50000 0.91770000000E-04 -0.26630000000E-04 0.91800000000E-05 -0.21900000000E-05
1310 72416.060000 0.38768000000E-03 -0.11266000000E-03 0.38880000000E-04 -0.92900000000E-05
1311 23626.040000 0.14118500000E-02 -0.41030000000E-03 0.14138000000E-03 -0.33740000000E-04
1312 8529.9860000 0.45935900000E-02 -0.13411100000E-02 0.46324000000E-03 -0.11070000000E-03
1313 3327.3410000 0.13597330000E-01 -0.39940400000E-02 0.13773100000E-02 -0.32862000000E-03
1314 1380.3540000 0.36673600000E-01 -0.10989030000E-01 0.38078600000E-02 -0.91050000000E-03
1315 602.21490000 0.88720760000E-01 -0.27564470000E-01 0.95564100000E-02 -0.22809000000E-02
1316 273.88740000 0.18414893000 -0.62162460000E-01 0.21831320000E-01 -0.52309500000E-02
1317 128.94510000 0.30074216000 -0.11860476000 0.42149510000E-01 -0.10083610000E-01
1318 62.422990000 0.32434815000 -0.17410494000 0.64628450000E-01 -0.15612940000E-01
1319 30.574370000 0.17195747000 -0.11847714000 0.45359830000E-01 -0.10883380000E-01
1320 13.855220000 0.24809330000E-01 0.19457468000 -0.82498530000E-01 0.19957680000E-01
1321 6.8362040000 -0.10340800000E-02 0.54661131000 -0.32315107000 0.83488600000E-01
1322 3.3781530000 0.10129000000E-02 0.38126324000 -0.36063496000 0.95949510000E-01
1323 1.4919070000 -0.46678000000E-03 0.51878530000E-01 0.20438954000 -0.63957720000E-01
1324 0.72114000000 0.18662000000E-03 -0.20499600000E-02 0.69610089000 -0.24522487000
1325 0.33415200000 -0.88080000000E-04 0.16880900000E-02 0.36177498000 -0.28584670000
1326 })
1327 (type: [am = s]
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1329 0.82382000000E-01 1.0000000000
1330 })
1331 (type: [am = s]
1332 {exp coef:0} = {
1333 0.41655000000E-01 1.0000000000
1334 })
1335 (type: [am = s]
1336 {exp coef:0} = {
1337 0.19973000000E-01 1.0000000000
1338 })
1339 (type: [am = p am = p am = p]
1340 {exp coef:0 coef:1 coef:2} = {
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1342 2216.2550000 0.41049000000E-03 -0.13361000000E-03 0.27950000000E-04
1343 719.75960000 0.23556700000E-02 -0.77014000000E-03 0.16003000000E-03
1344 275.17280000 0.10254910000E-01 -0.33645300000E-02 0.70417000000E-03
1345 116.39240000 0.35660350000E-01 -0.11866240000E-01 0.24692200000E-02
1346 52.777700000 0.99640560000E-01 -0.33894230000E-01 0.71189900000E-02
1347 25.131880000 0.21320626000 -0.75143290000E-01 0.15690170000E-01
1348 12.314160000 0.33153524000 -0.12144348000 0.25785640000E-01
1349 6.1667970000 0.32934263000 -0.12922084000 0.26936560000E-01
1350 3.1142790000 0.15466414000 0.15877030000E-01 -0.48558600000E-02
1351 1.5190130000 0.22155260000E-01 0.30853676000 -0.76542120000E-01
1352 0.72543500000 0.55191000000E-03 0.47281521000 -0.11554459000
1353 0.34092600000 0.15177000000E-03 0.29410281000 -0.12127062000
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1355 (type: [am = p]
1356 {exp coef:0} = {
1357 0.14400000000 1.0000000000
1358 })
1359 (type: [am = p]
1360 {exp coef:0} = {
1361 0.58000000000E-01 1.0000000000
1362 })
1363 (type: [am = p]
1364 {exp coef:0} = {
1365 0.23160000000E-01 1.0000000000
1366 })
1367 (type: [(am = d puream = 1)]
1368 {exp coef:0} = {
1369 26.270830000 0.73460000000E-02
1370 7.3078200000 0.40901000000E-01
1371 2.4549800000 0.13006500000
1372 0.88714000000 0.24415100000
1373 })
1374 (type: [(am = d puream = 1)]
1375 {exp coef:0} = {
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1377 })
1378 (type: [(am = d puream = 1)]
1379 {exp coef:0} = {
1380 0.10316000000 1.0000000000
1381 })
1382 (type: [(am = d puream = 1)]
1383 {exp coef:0} = {
1384 0.33740000000E-01 1.0000000000
1385 })
1386 (type: [(am = f puream = 1)]
1387 {exp coef:0} = {
1388 0.48830000000 1.0000000000
1389 })
1390 (type: [(am = f puream = 1)]
1391 {exp coef:0} = {
1392 0.11650000000 1.0000000000
1393 })
1394 (type: [(am = g puream = 1)]
1395 {exp coef:0} = {
1396 0.14660000000 1.0000000000
1397 })
1398 ]
1399%
1400% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1401 gallium: "cc-pVQZ": [
1402 (type: [am = s am = s am = s am = s]
1403 {exp coef:0 coef:1 coef:2 coef:3} = {
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1405 1688053.4000 0.31600000000E-04 -0.98000000000E-05 0.37000000000E-05 -0.90000000000E-06
1406 384140.83000 0.16620000000E-03 -0.51500000000E-04 0.19700000000E-04 -0.46000000000E-05
1407 108807.03000 0.70170000000E-03 -0.21760000000E-03 0.83000000000E-04 -0.19300000000E-04
1408 35497.691000 0.25508000000E-02 -0.79320000000E-03 0.30290000000E-03 -0.70500000000E-04
1409 12815.104000 0.82653000000E-02 -0.25821000000E-02 0.98500000000E-03 -0.22900000000E-03
1410 4998.1087000 0.24195000000E-01 -0.76652000000E-02 0.29341000000E-02 -0.68350000000E-03
1411 2072.8848000 0.63657200000E-01 -0.20756700000E-01 0.79572000000E-02 -0.18505000000E-02
1412 903.74582000 0.14576510000 -0.50775800000E-01 0.19676100000E-01 -0.45930000000E-02
1413 410.44307000 0.27033130000 -0.10738020000 0.42178300000E-01 -0.98343000000E-02
1414 192.60636000 0.34915710000 -0.18065200000 0.73864500000E-01 -0.17384900000E-01
1415 92.049678000 0.23744330000 -0.17367010000 0.74753100000E-01 -0.17575200000E-01
1416 42.047811000 0.48083300000E-01 0.11082510000 -0.53410800000E-01 0.12525400000E-01
1417 21.069217000 -0.22966000000E-02 0.54183660000 -0.35739190000 0.90340000000E-01
1418 10.447915000 0.17904000000E-02 0.44678990000 -0.42507130000 0.11047210000
1419 4.7776580000 -0.82760000000E-03 0.76210500000E-01 0.20109920000 -0.61211900000E-01
1420 2.2825660000 0.35430000000E-03 -0.93710000000E-03 0.71459660000 -0.25617680000
1421 1.0353030000 -0.14110000000E-03 0.17806000000E-02 0.36881490000 -0.26037720000
1422 })
1423 (type: [am = s]
1424 {exp coef:0} = {
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1426 })
1427 (type: [am = s]
1428 {exp coef:0} = {
1429 0.11917900000 1.0000000000
1430 })
1431 (type: [am = s]
1432 {exp coef:0} = {
1433 0.51294000000E-01 1.0000000000
1434 })
1435 (type: [am = p am = p am = p]
1436 {exp coef:0 coef:1 coef:2} = {
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1438 5222.3129000 0.48650000000E-03 -0.18460000000E-03 0.30000000000E-04
1439 1696.0601000 0.27990000000E-02 -0.10640000000E-02 0.17500000000E-03
1440 648.76573000 0.12239600000E-01 -0.46946000000E-02 0.76420000000E-03
1441 275.10267000 0.42747600000E-01 -0.16648600000E-01 0.27458000000E-02
1442 125.34634000 0.11871870000 -0.47811400000E-01 0.78140000000E-02
1443 60.054334000 0.24858280000 -0.10453030000 0.17421500000E-01
1444 29.723768000 0.36016220000 -0.16129650000 0.26485200000E-01
1445 15.039781000 0.29501710000 -0.11431700000 0.19395000000E-01
1446 7.5722730000 0.98479400000E-01 0.14590560000 -0.31312900000E-01
1447 3.7386760000 0.87671000000E-02 0.42719890000 -0.80163400000E-01
1448 1.7967880000 0.13961000000E-02 0.42404150000 -0.10017290000
1449 0.82991000000 0.77000000000E-04 0.15994400000 -0.10587800000E-01
1450 })
1451 (type: [am = p]
1452 {exp coef:0} = {
1453 0.27287400000 1.0000000000
1454 })
1455 (type: [am = p]
1456 {exp coef:0} = {
1457 0.10154000000 1.0000000000
1458 })
1459 (type: [am = p]
1460 {exp coef:0} = {
1461 0.37658000000E-01 1.0000000000
1462 })
1463 (type: [(am = d puream = 1)]
1464 {exp coef:0} = {
1465 766.43696000 0.17450000000E-03
1466 231.00425000 0.16577000000E-02
1467 89.781238000 0.92899000000E-02
1468 39.546681000 0.34890500000E-01
1469 18.607583000 0.96345300000E-01
1470 9.1512870000 0.19557030000
1471 4.5650050000 0.28359420000
1472 2.2530660000 0.30825150000
1473 1.0867230000 0.25196200000
1474 })
1475 (type: [(am = d puream = 1)]
1476 {exp coef:0} = {
1477 0.50330400000 1.0000000000
1478 })
1479 (type: [(am = d puream = 1)]
1480 {exp coef:0} = {
1481 0.21228300000 1.0000000000
1482 })
1483 (type: [(am = d puream = 1)]
1484 {exp coef:0} = {
1485 0.82800000000E-01 1.0000000000
1486 })
1487 (type: [(am = f puream = 1)]
1488 {exp coef:0} = {
1489 0.18100000000 1.0000000000
1490 })
1491 (type: [(am = f puream = 1)]
1492 {exp coef:0} = {
1493 0.47100000000 1.0000000000
1494 })
1495 (type: [(am = g puream = 1)]
1496 {exp coef:0} = {
1497 0.40320000000 1.0000000000
1498 })
1499 ]
1500%
1501% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1502 germanium: "cc-pVQZ": [
1503 (type: [am = s am = s am = s am = s]
1504 {exp coef:0 coef:1 coef:2 coef:3} = {
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1506 1850697.8000 0.30500000000E-04 -0.95000000000E-05 0.37000000000E-05 -0.90000000000E-06
1507 421131.42000 0.16050000000E-03 -0.49900000000E-04 0.19200000000E-04 -0.49000000000E-05
1508 119278.26000 0.67760000000E-03 -0.21090000000E-03 0.81300000000E-04 -0.20800000000E-04
1509 38912.277000 0.24637000000E-02 -0.76860000000E-03 0.29650000000E-03 -0.76100000000E-04
1510 14048.682000 0.79835000000E-02 -0.25025000000E-02 0.96480000000E-03 -0.24720000000E-03
1511 5480.6992000 0.23377400000E-01 -0.74259000000E-02 0.28715000000E-02 -0.73730000000E-03
1512 2274.2055000 0.61574200000E-01 -0.20124900000E-01 0.77973000000E-02 -0.19981000000E-02
1513 992.24129000 0.14150760000 -0.49298600000E-01 0.19292200000E-01 -0.49640000000E-02
1514 450.99966000 0.26469420000 -0.10486830000 0.41620000000E-01 -0.10693000000E-01
1515 211.82024000 0.34832570000 -0.17832750000 0.73536800000E-01 -0.19084300000E-01
1516 101.41102000 0.24541960000 -0.17895810000 0.77832000000E-01 -0.20164300000E-01
1517 46.914090000 0.53564600000E-01 0.87384200000E-01 -0.42358200000E-01 0.10836200000E-01
1518 23.508950000 -0.18380000000E-02 0.52709200000 -0.34475370000 0.96211000000E-01
1519 11.681311000 0.18049000000E-02 0.46795510000 -0.44567130000 0.12799790000
1520 5.4345260000 -0.84760000000E-03 0.89220600000E-01 0.15115440000 -0.50606500000E-01
1521 2.6088080000 0.36680000000E-03 -0.34230000000E-03 0.71742950000 -0.28529170000
1522 1.1984420000 -0.15420000000E-03 0.19144000000E-02 0.40356340000 -0.30653590000
1523 })
1524 (type: [am = s]
1525 {exp coef:0} = {
1526 0.32980800000 1.0000000000
1527 })
1528 (type: [am = s]
1529 {exp coef:0} = {
1530 0.15543300000 1.0000000000
1531 })
1532 (type: [am = s]
1533 {exp coef:0} = {
1534 0.66913000000E-01 1.0000000000
1535 })
1536 (type: [am = p am = p am = p]
1537 {exp coef:0 coef:1 coef:2} = {
1538 24017.466000 0.53100000000E-04 -0.20400000000E-04 0.40000000000E-05
1539 5685.7175000 0.47200000000E-03 -0.18180000000E-03 0.35700000000E-04
1540 1846.4859000 0.27187000000E-02 -0.10491000000E-02 0.20800000000E-03
1541 706.24981000 0.11914500000E-01 -0.46392000000E-02 0.91210000000E-03
1542 299.45610000 0.41762500000E-01 -0.16509000000E-01 0.32823000000E-02
1543 136.43904000 0.11658940000 -0.47660900000E-01 0.94139000000E-02
1544 65.390155000 0.24583380000 -0.10496780000 0.21091700000E-01
1545 32.393735000 0.35912610000 -0.16337450000 0.32500000000E-01
1546 16.415616000 0.29779290000 -0.11809980000 0.23997200000E-01
1547 8.2877870000 0.10177080000 0.14201780000 -0.37118600000E-01
1548 4.1126340000 0.94072000000E-02 0.42743240000 -0.98813000000E-01
1549 1.9988540000 0.14350000000E-02 0.42561670000 -0.12356590000
1550 0.94429100000 0.35400000000E-04 0.15820340000 -0.11013300000E-01
1551 })
1552 (type: [am = p]
1553 {exp coef:0} = {
1554 0.34121100000 1.0000000000
1555 })
1556 (type: [am = p]
1557 {exp coef:0} = {
1558 0.13435000000 1.0000000000
1559 })
1560 (type: [am = p]
1561 {exp coef:0} = {
1562 0.51735000000E-01 1.0000000000
1563 })
1564 (type: [(am = d puream = 1)]
1565 {exp coef:0} = {
1566 864.67411000 0.16450000000E-03
1567 261.03763000 0.15654000000E-02
1568 101.77030000 0.87954000000E-02
1569 45.116641000 0.33185200000E-01
1570 21.430686000 0.91953700000E-01
1571 10.659861000 0.18920170000
1572 5.3922870000 0.28058920000
1573 2.7044970000 0.31174740000
1574 1.3285440000 0.25541970000
1575 })
1576 (type: [(am = d puream = 1)]
1577 {exp coef:0} = {
1578 0.62645200000 1.0000000000
1579 })
1580 (type: [(am = d puream = 1)]
1581 {exp coef:0} = {
1582 0.26601300000 1.0000000000
1583 })
1584 (type: [(am = d puream = 1)]
1585 {exp coef:0} = {
1586 0.10630000000 1.0000000000
1587 })
1588 (type: [(am = f puream = 1)]
1589 {exp coef:0} = {
1590 0.54920000000 1.0000000000
1591 })
1592 (type: [(am = f puream = 1)]
1593 {exp coef:0} = {
1594 0.21900000000 1.0000000000
1595 })
1596 (type: [(am = g puream = 1)]
1597 {exp coef:0} = {
1598 0.46810000000 1.0000000000
1599 })
1600 ]
1601%
1602% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1603 arsenic: "cc-pVQZ": [
1604 (type: [am = s am = s am = s am = s]
1605 {exp coef:0 coef:1 coef:2 coef:3} = {
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1610 42819.192000 0.23625000000E-02 -0.73920000000E-03 0.28810000000E-03 -0.79400000000E-04
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1612 6028.4583000 0.22467200000E-01 -0.71538000000E-02 0.27946000000E-02 -0.77090000000E-03
1613 2500.5599000 0.59342500000E-01 -0.19433300000E-01 0.76098000000E-02 -0.20946000000E-02
1614 1090.6149000 0.13710150000 -0.47747100000E-01 0.18869900000E-01 -0.52164000000E-02
1615 495.62154000 0.25894720000 -0.10226390000 0.41006300000E-01 -0.11316300000E-01
1616 232.81669000 0.34728470000 -0.17583260000 0.73127500000E-01 -0.20393500000E-01
1617 111.63118000 0.25342470000 -0.18374940000 0.80719400000E-01 -0.22466400000E-01
1618 52.269950000 0.59626600000E-01 0.64827600000E-01 -0.31630000000E-01 0.85590000000E-02
1619 26.149878000 -0.11861000000E-02 0.51092810000 -0.33173760000 0.99569200000E-01
1620 13.018757000 0.17791000000E-02 0.48731430000 -0.46382210000 0.14345010000
1621 6.1554320000 -0.84550000000E-03 0.10336360000 0.10369900000 -0.37190100000E-01
1622 2.9591270000 0.36600000000E-03 0.63550000000E-03 0.71829860000 -0.30853680000
1623 1.3738740000 -0.16220000000E-03 0.19766000000E-02 0.43533050000 -0.34786490000
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1625 (type: [am = s]
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1629 (type: [am = s]
1630 {exp coef:0} = {
1631 0.19451100000 1.0000000000
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1633 (type: [am = s]
1634 {exp coef:0} = {
1635 0.83641000000E-01 1.0000000000
1636 })
1637 (type: [am = p am = p am = p]
1638 {exp coef:0 coef:1 coef:2} = {
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1640 6052.9237000 0.47440000000E-03 -0.18550000000E-03 0.41200000000E-04
1641 1965.7002000 0.27330000000E-02 -0.10704000000E-02 0.23930000000E-03
1642 751.77229000 0.11987100000E-01 -0.47392000000E-02 0.10531000000E-02
1643 318.68140000 0.42076600000E-01 -0.16888500000E-01 0.37863000000E-02
1644 145.14749000 0.11758910000 -0.48844500000E-01 0.10910100000E-01
1645 69.541162000 0.24787470000 -0.10759890000 0.24385300000E-01
1646 34.451376000 0.36051480000 -0.16693760000 0.37648200000E-01
1647 17.460610000 0.29559210000 -0.11692140000 0.26513700000E-01
1648 8.8086090000 0.99216300000E-01 0.15145050000 -0.44546400000E-01
1649 4.3786460000 0.87866000000E-02 0.43717310000 -0.11676810000
1650 2.1444050000 0.14462000000E-02 0.41970780000 -0.14094410000
1651 1.0293500000 -0.44700000000E-04 0.14376360000 -0.12121000000E-02
1652 })
1653 (type: [am = p]
1654 {exp coef:0} = {
1655 0.40463600000 1.0000000000
1656 })
1657 (type: [am = p]
1658 {exp coef:0} = {
1659 0.16562200000 1.0000000000
1660 })
1661 (type: [am = p]
1662 {exp coef:0} = {
1663 0.65610000000E-01 1.0000000000
1664 })
1665 (type: [(am = d puream = 1)]
1666 {exp coef:0} = {
1667 996.97960000 0.14620000000E-03
1668 300.98518000 0.14034000000E-02
1669 117.23473000 0.80195000000E-02
1670 51.956904000 0.31004800000E-01
1671 24.689440000 0.87847800000E-01
1672 12.295171000 0.18522500000
1673 6.2446520000 0.28082510000
1674 3.1554600000 0.31631980000
1675 1.5680490000 0.25711920000
1676 })
1677 (type: [(am = d puream = 1)]
1678 {exp coef:0} = {
1679 0.74864700000 1.0000000000
1680 })
1681 (type: [(am = d puream = 1)]
1682 {exp coef:0} = {
1683 0.31912500000 1.0000000000
1684 })
1685 (type: [(am = d puream = 1)]
1686 {exp coef:0} = {
1687 0.13000000000 1.0000000000
1688 })
1689 (type: [(am = f puream = 1)]
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1691 0.26400000000 1.0000000000
1692 })
1693 (type: [(am = f puream = 1)]
1694 {exp coef:0} = {
1695 0.64400000000 1.0000000000
1696 })
1697 (type: [(am = g puream = 1)]
1698 {exp coef:0} = {
1699 0.54650000000 1.0000000000
1700 })
1701 ]
1702%
1703% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1704 selenium: "cc-pVQZ": [
1705 (type: [am = s am = s am = s am = s]
1706 {exp coef:0 coef:1 coef:2 coef:3} = {
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1710 144870.00000 0.61900000000E-03 -0.19390000000E-03 0.76300000000E-04 -0.22300000000E-04
1711 47261.000000 0.22514000000E-02 -0.70640000000E-03 0.27810000000E-03 -0.81400000000E-04
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1715 1203.2000000 0.13208070000 -0.45951200000E-01 0.18336000000E-01 -0.53812000000E-02
1716 546.53000000 0.25234690000 -0.99219300000E-01 0.40181200000E-01 -0.11769400000E-01
1717 256.63000000 0.34592960000 -0.17288130000 0.72486400000E-01 -0.21462900000E-01
1718 123.14000000 0.26238900000 -0.18849730000 0.83562600000E-01 -0.24690400000E-01
1719 58.263000000 0.66793800000E-01 0.42261000000E-01 -0.20759200000E-01 0.57774000000E-02
1720 29.023000000 -0.33320000000E-03 0.49367910000 -0.31835350000 0.10152090000
1721 14.465000000 0.17275000000E-02 0.50528180000 -0.47983330000 0.15785700000
1722 6.9348000000 -0.82990000000E-03 0.11841500000 0.59281900000E-01 -0.22421900000E-01
1723 3.3299000000 0.35780000000E-03 0.19567000000E-02 0.71741160000 -0.32907760000
1724 1.5600000000 -0.16660000000E-03 0.19648000000E-02 0.46386360000 -0.38734430000
1725 })
1726 (type: [am = s]
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1728 0.49291000000 1.0000000000
1729 })
1730 (type: [am = s]
1731 {exp coef:0} = {
1732 0.23525000000 1.0000000000
1733 })
1734 (type: [am = s]
1735 {exp coef:0} = {
1736 0.10037000000 1.0000000000
1737 })
1738 (type: [am = p am = p am = p]
1739 {exp coef:0 coef:1 coef:2} = {
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1741 5969.9000000 0.54240000000E-03 -0.21520000000E-03 0.52000000000E-04
1742 1938.9000000 0.31174000000E-02 -0.12386000000E-02 0.29980000000E-03
1743 741.66000000 0.13597700000E-01 -0.54607000000E-02 0.13201000000E-02
1744 314.50000000 0.47278800000E-01 -0.19293600000E-01 0.46857000000E-02
1745 143.31000000 0.12978560000 -0.54971500000E-01 0.13373700000E-01
1746 68.650000000 0.26573830000 -0.11779520000 0.28924500000E-01
1747 33.995000000 0.36735440000 -0.17407820000 0.42945400000E-01
1748 17.185000000 0.27478050000 -0.95579800000E-01 0.22327200000E-01
1749 8.5740000000 0.79167900000E-01 0.20597140000 -0.63603100000E-01
1750 4.2206000000 0.51349000000E-02 0.47354310000 -0.14361470000
1751 2.0521000000 0.13319000000E-02 0.38319220000 -0.14472930000
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1754 (type: [am = p]
1755 {exp coef:0} = {
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1757 })
1758 (type: [am = p]
1759 {exp coef:0} = {
1760 0.17626000000 1.0000000000
1761 })
1762 (type: [am = p]
1763 {exp coef:0} = {
1764 0.70663000000E-01 1.0000000000
1765 })
1766 (type: [(am = d puream = 1)]
1767 {exp coef:0} = {
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1769 345.33000000 0.12573000000E-02
1770 134.46000000 0.72882000000E-02
1771 59.567000000 0.28864700000E-01
1772 28.283000000 0.83898700000E-01
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1775 3.6148000000 0.32204530000
1776 1.8072000000 0.25816330000
1777 })
1778 (type: [(am = d puream = 1)]
1779 {exp coef:0} = {
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1781 })
1782 (type: [(am = d puream = 1)]
1783 {exp coef:0} = {
1784 0.37036000000 1.0000000000
1785 })
1786 (type: [(am = d puream = 1)]
1787 {exp coef:0} = {
1788 0.15300000000 1.0000000000
1789 })
1790 (type: [(am = f puream = 1)]
1791 {exp coef:0} = {
1792 0.28400000000 1.0000000000
1793 })
1794 (type: [(am = f puream = 1)]
1795 {exp coef:0} = {
1796 0.70970000000 1.0000000000
1797 })
1798 (type: [(am = g puream = 1)]
1799 {exp coef:0} = {
1800 0.57300000000 1.0000000000
1801 })
1802 ]
1803%
1804% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1805 bromine: "cc-pVQZ": [
1806 (type: [am = s am = s am = s am = s]
1807 {exp coef:0 coef:1 coef:2 coef:3} = {
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1809 2466600.0000 0.26700000000E-04 -0.84000000000E-05 0.33000000000E-05 -0.10000000000E-05
1810 561310.00000 0.14040000000E-03 -0.44100000000E-04 0.17500000000E-04 -0.54000000000E-05
1811 158990.00000 0.59270000000E-03 -0.18620000000E-03 0.74000000000E-04 -0.22700000000E-04
1812 51869.000000 0.21561000000E-02 -0.67830000000E-03 0.26970000000E-03 -0.82700000000E-04
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1814 7303.6000000 0.20564500000E-01 -0.65752000000E-02 0.26198000000E-02 -0.80420000000E-03
1815 3029.1000000 0.54589300000E-01 -0.17932800000E-01 0.71671000000E-02 -0.21949000000E-02
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1819 135.54000000 0.27025300000 -0.19207690000 0.85887700000E-01 -0.26606300000E-01
1820 64.870000000 0.74479500000E-01 0.20873100000E-01 -0.10386100000E-01 0.27580000000E-02
1821 32.129000000 0.87870000000E-03 0.47449960000 -0.30401350000 0.10168030000
1822 16.037000000 0.15755000000E-02 0.52149070000 -0.49331780000 0.17041320000
1823 7.7849000000 -0.76020000000E-03 0.13480010000 0.16089000000E-01 -0.62220000000E-02
1824 3.7247000000 0.32110000000E-03 0.36614000000E-02 0.71466860000 -0.34525700000
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1827 (type: [am = s]
1828 {exp coef:0} = {
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1830 })
1831 (type: [am = s]
1832 {exp coef:0} = {
1833 0.27856000000 1.0000000000
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1835 (type: [am = s]
1836 {exp coef:0} = {
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1838 })
1839 (type: [am = p am = p am = p]
1840 {exp coef:0 coef:1 coef:2} = {
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1843 2045.2000000 0.31620000000E-02 -0.12736000000E-02 0.32970000000E-03
1844 782.16000000 0.13797900000E-01 -0.56179000000E-02 0.14562000000E-02
1845 331.63000000 0.47981200000E-01 -0.19860000000E-01 0.51591000000E-02
1846 151.11000000 0.13157100000 -0.56553100000E-01 0.14761700000E-01
1847 72.392000000 0.26858610000 -0.12094790000 0.31769400000E-01
1848 35.862000000 0.36834730000 -0.17730980000 0.47068000000E-01
1849 18.134000000 0.27113630000 -0.92147200000E-01 0.22387100000E-01
1850 9.0430000000 0.76222200000E-01 0.21876830000 -0.72025400000E-01
1851 4.4500000000 0.46749000000E-02 0.48546700000 -0.16264290000
1852 2.1661000000 0.12565000000E-02 0.37219700000 -0.14965030000
1853 0.99628000000 -0.23570000000E-03 0.77690700000E-01 0.10645170000
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1855 (type: [am = p]
1856 {exp coef:0} = {
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1858 })
1859 (type: [am = p]
1860 {exp coef:0} = {
1861 0.19404000000 1.0000000000
1862 })
1863 (type: [am = p]
1864 {exp coef:0} = {
1865 0.78997000000E-01 1.0000000000
1866 })
1867 (type: [(am = d puream = 1)]
1868 {exp coef:0} = {
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1870 389.75000000 0.11551000000E-02
1871 151.76000000 0.67648000000E-02
1872 67.223000000 0.27301700000E-01
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1874 15.857000000 0.17940110000
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1878 })
1879 (type: [(am = d puream = 1)]
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1883 (type: [(am = d puream = 1)]
1884 {exp coef:0} = {
1885 0.42313000000 1.0000000000
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1887 (type: [(am = d puream = 1)]
1888 {exp coef:0} = {
1889 0.17790000000 1.0000000000
1890 })
1891 (type: [(am = f puream = 1)]
1892 {exp coef:0} = {
1893 0.34070000000 1.0000000000
1894 })
1895 (type: [(am = f puream = 1)]
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1897 0.82570000000 1.0000000000
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1899 (type: [(am = g puream = 1)]
1900 {exp coef:0} = {
1901 0.64910000000 1.0000000000
1902 })
1903 ]
1904%
1905% BASIS SET: (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
1906 krypton: "cc-pVQZ": [
1907 (type: [am = s am = s am = s am = s]
1908 {exp coef:0 coef:1 coef:2 coef:3} = {
1909 18226108.000 0.32000000000E-05 -0.10000000000E-05 0.40000000000E-06 -0.10000000000E-06
1910 2728802.5000 0.25200000000E-04 -0.79000000000E-05 0.32000000000E-05 -0.10000000000E-05
1911 620997.71000 0.13280000000E-03 -0.41800000000E-04 0.16800000000E-04 -0.53000000000E-05
1912 175899.58000 0.56070000000E-03 -0.17660000000E-03 0.70900000000E-04 -0.22600000000E-04
1913 57387.497000 0.20401000000E-02 -0.64340000000E-03 0.25820000000E-03 -0.82300000000E-04
1914 20717.181000 0.66235000000E-02 -0.20999000000E-02 0.84330000000E-03 -0.26840000000E-03
1915 8078.8899000 0.19499600000E-01 -0.62453000000E-02 0.25115000000E-02 -0.80140000000E-03
1916 3349.5170000 0.51936400000E-01 -0.17080400000E-01 0.68921000000E-02 -0.21937000000E-02
1917 1459.7812000 0.12211660000 -0.42381500000E-01 0.17222000000E-01 -0.55074000000E-02
1918 662.89391000 0.23836530000 -0.92867900000E-01 0.38315900000E-01 -0.12226600000E-01
1919 311.39215000 0.34070510000 -0.16573900000 0.70543800000E-01 -0.22761700000E-01
1920 149.93751000 0.27928550000 -0.19550880000 0.88071700000E-01 -0.28360600000E-01
1921 72.498249000 0.84099200000E-01 -0.16409000000E-02 0.63280000000E-03 -0.75650000000E-03
1922 35.569354000 0.25042000000E-02 0.45300710000 -0.28810650000 0.10013650000
1923 17.766633000 0.13574000000E-02 0.53707510000 -0.50497970000 0.18153320000
1924 8.7123830000 -0.65910000000E-03 0.15289710000 -0.26777300000E-01 0.11186700000E-01
1925 4.1449710000 0.27010000000E-03 0.57411000000E-02 0.70987180000 -0.35758430000
1926 1.9696490000 -0.14360000000E-03 0.17414000000E-02 0.51580200000 -0.45723050000
1927 })
1928 (type: [am = s]
1929 {exp coef:0} = {
1930 0.67995200000 1.0000000000
1931 })
1932 (type: [am = s]
1933 {exp coef:0} = {
1934 0.32450200000 1.0000000000
1935 })
1936 (type: [am = s]
1937 {exp coef:0} = {
1938 0.13744100000 1.0000000000
1939 })
1940 (type: [am = p am = p am = p]
1941 {exp coef:0 coef:1 coef:2} = {
1942 28600.831000 0.60500000000E-04 -0.24600000000E-04 0.67000000000E-05
1943 6770.9912000 0.53780000000E-03 -0.21920000000E-03 0.59600000000E-04
1944 2199.0489000 0.30934000000E-02 -0.12628000000E-02 0.34320000000E-03
1945 841.17957000 0.13515000000E-01 -0.55756000000E-02 0.15190000000E-02
1946 356.76633000 0.47095900000E-01 -0.19754600000E-01 0.53881000000E-02
1947 162.63620000 0.12962000000 -0.56448800000E-01 0.15493500000E-01
1948 77.966035000 0.26611080000 -0.12149230000 0.33517600000E-01
1949 38.661489000 0.36780580000 -0.17949070000 0.50191100000E-01
1950 19.576791000 0.27403720000 -0.96231400000E-01 0.24455000000E-01
1951 9.7917610000 0.78711300000E-01 0.21631900000 -0.75295300000E-01
1952 4.8353830000 0.49842000000E-02 0.48997210000 -0.17605340000
1953 2.3681250000 0.12267000000E-02 0.37267580000 -0.15707240000
1954 1.0899960000 -0.24480000000E-03 0.75008800000E-01 0.13045790000
1955 })
1956 (type: [am = p]
1957 {exp coef:0} = {
1958 0.50458800000 1.0000000000
1959 })
1960 (type: [am = p]
1961 {exp coef:0} = {
1962 0.21845500000 1.0000000000
1963 })
1964 (type: [am = p]
1965 {exp coef:0} = {
1966 0.89959000000E-01 1.0000000000
1967 })
1968 (type: [(am = d puream = 1)]
1969 {exp coef:0} = {
1970 1437.7792000 0.11080000000E-03
1971 434.26846000 0.10828000000E-02
1972 168.92699000 0.64065000000E-02
1973 74.777535000 0.26237900000E-01
1974 35.516024000 0.78823500000E-01
1975 17.671051000 0.17706770000
1976 9.0046110000 0.28396220000
1977 4.5947730000 0.32947020000
1978 2.3264860000 0.25890010000
1979 })
1980 (type: [(am = d puream = 1)]
1981 {exp coef:0} = {
1982 1.1332470000 1.0000000000
1983 })
1984 (type: [(am = d puream = 1)]
1985 {exp coef:0} = {
1986 0.48130700000 1.0000000000
1987 })
1988 (type: [(am = d puream = 1)]
1989 {exp coef:0} = {
1990 0.20530000000 1.0000000000
1991 })
1992 (type: [(am = f puream = 1)]
1993 {exp coef:0} = {
1994 0.41300000000 1.0000000000
1995 })
1996 (type: [(am = f puream = 1)]
1997 {exp coef:0} = {
1998 0.95570000000 1.0000000000
1999 })
2000 (type: [(am = g puream = 1)]
2001 {exp coef:0} = {
2002 0.73950000000 1.0000000000
2003 })
2004 ]
2005)
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