source: ThirdParty/mpqc_open/lib/basis/6-311PPgL3df_3pdR.kv@ 482400e

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_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 482400e 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: 29.0 KB
RevLine 
[0b990d]1%BASIS "6-311++G(3df,3pd)" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
6% J. Chem. Phys. 72, 650 (1980)
7%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
8%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
9% J. Chem. Phys. 107, 5016 (1997).
10%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
11% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
12%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
13% 103, 1878 (1995)
14%Elements References
15%-------- ----------
16%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
17%Elements Reference
18%-------- ----------
19%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
20% (1983).
21%
22%
23% BASIS SET: (5s) -> [3s]
24 hydrogen: "6-311++G(3df,3pd)": [
25 (type: [am = s]
26 {exp coef:0} = {
27 33.865000000 0.02549380
28 5.094790000 0.19037300
29 1.158790000 0.85216100
30 })
31 (type: [am = s]
32 {exp coef:0} = {
33 0.325840000 1.00000000
34 })
35 (type: [am = s]
36 {exp coef:0} = {
37 0.102741000 1.00000000
38 })
39% AUGMENTING FUNCTIONS: (3p,1d)
40 (type: [am = p]
41 {exp coef:0} = {
42 3.00000000 1.00000000
43 })
44 (type: [am = p]
45 {exp coef:0} = {
46 0.75000000 1.00000000
47 })
48 (type: [am = p]
49 {exp coef:0} = {
50 0.18750000 1.00000000
51 })
52 (type: [(am = d puream = 1)]
53 {exp coef:0} = {
54 1.00000000 1.00000000
55 })
56% AUGMENTING FUNCTIONS: (Diffuse s)
57 (type: [am = s]
58 {exp coef:0} = {
59 0.03600000 1.00000000
60 })
61 ]
62%
63% BASIS SET: (5s) -> [3s]
64 helium: "6-311++G(3df,3pd)": [
65 (type: [am = s]
66 {exp coef:0} = {
67 98.124300000 0.02874520
68 14.768900000 0.20806100
69 3.318830000 0.83763500
70 })
71 (type: [am = s]
72 {exp coef:0} = {
73 0.874047000 1.00000000
74 })
75 (type: [am = s]
76 {exp coef:0} = {
77 0.244564000 1.00000000
78 })
79% AUGMENTING FUNCTIONS: (3p,1d)
80 (type: [am = p]
81 {exp coef:0} = {
82 3.00000000 1.00000000
83 })
84 (type: [am = p]
85 {exp coef:0} = {
86 0.75000000 1.00000000
87 })
88 (type: [am = p]
89 {exp coef:0} = {
90 0.18750000 1.00000000
91 })
92 (type: [(am = d puream = 1)]
93 {exp coef:0} = {
94 2.00000000 1.00000000
95 })
96 ]
97%
98% BASIS SET: (11s,5p) -> [4s,3p]
99 lithium: "6-311++G(3df,3pd)": [
100 (type: [am = s]
101 {exp coef:0} = {
102 900.460000000 0.00228704
103 134.433000000 0.01763500
104 30.436500000 0.08734340
105 8.626390000 0.28097700
106 2.483320000 0.65874100
107 0.303179000 0.11871200
108 })
109 (type: [am = p am = s]
110 {exp coef:1 coef:0} = {
111 4.868900000 0.09332930 0.03276610
112 0.856924000 0.94304500 0.15979200
113 0.243227000 -0.00279827 0.88566700
114 })
115 (type: [am = p am = s]
116 {exp coef:1 coef:0} = {
117 0.063507000 1.00000000 1.00000000
118 })
119 (type: [am = p am = s]
120 {exp coef:1 coef:0} = {
121 0.024368300 1.00000000 1.00000000
122 })
123% AUGMENTING FUNCTIONS: (3d,1f)
124 (type: [(am = d puream = 1)]
125 {exp coef:0} = {
126 0.80000000 1.00000000
127 })
128 (type: [(am = d puream = 1)]
129 {exp coef:0} = {
130 0.20000000 1.00000000
131 })
132 (type: [(am = d puream = 1)]
133 {exp coef:0} = {
134 0.05000000 1.00000000
135 })
136 (type: [(am = f puream = 1)]
137 {exp coef:0} = {
138 0.15000000 1.00000000
139 })
140% AUGMENTING FUNCTIONS: (Diffuse sp)
141 (type: [am = p am = s]
142 {exp coef:1 coef:0} = {
143 0.00740000 1.00000000 1.00000000
144 })
145 ]
146%
147% BASIS SET: (11s,5p) -> [4s,3p]
148 beryllium: "6-311++G(3df,3pd)": [
149 (type: [am = s]
150 {exp coef:0} = {
151 1682.800000000 0.00228574
152 251.715000000 0.01759380
153 57.411600000 0.08633150
154 16.517100000 0.28183500
155 4.853640000 0.64059400
156 0.626863000 0.14446700
157 })
158 (type: [am = p am = s]
159 {exp coef:1 coef:0} = {
160 8.309380000 0.10862100 0.03613440
161 1.740750000 0.92730100 0.21695800
162 0.485816000 -0.00297169 0.84183900
163 })
164 (type: [am = p am = s]
165 {exp coef:1 coef:0} = {
166 0.163613000 1.00000000 1.00000000
167 })
168 (type: [am = p am = s]
169 {exp coef:1 coef:0} = {
170 0.056728500 1.00000000 1.00000000
171 })
172% AUGMENTING FUNCTIONS: (3d,1f)
173 (type: [(am = d puream = 1)]
174 {exp coef:0} = {
175 1.02000000 1.00000000
176 })
177 (type: [(am = d puream = 1)]
178 {exp coef:0} = {
179 0.25500000 1.00000000
180 })
181 (type: [(am = d puream = 1)]
182 {exp coef:0} = {
183 0.06375000 1.00000000
184 })
185 (type: [(am = f puream = 1)]
186 {exp coef:0} = {
187 0.26000000 1.00000000
188 })
189% AUGMENTING FUNCTIONS: (Diffuse sp)
190 (type: [am = p am = s]
191 {exp coef:1 coef:0} = {
192 0.02070000 1.00000000 1.00000000
193 })
194 ]
195%
196% BASIS SET: (11s,5p) -> [4s,3p]
197 boron: "6-311++G(3df,3pd)": [
198 (type: [am = s]
199 {exp coef:0} = {
200 2858.890000000 0.00215375
201 428.140000000 0.01658230
202 97.528200000 0.08218700
203 27.969300000 0.27661800
204 8.215770000 0.62931600
205 1.112780000 0.17377000
206 })
207 (type: [am = p am = s]
208 {exp coef:1 coef:0} = {
209 13.241500000 0.11744300 0.04181000
210 3.001660000 0.91800200 0.23657500
211 0.912856000 -0.00265105 0.81621400
212 })
213 (type: [am = p am = s]
214 {exp coef:1 coef:0} = {
215 0.315454000 1.00000000 1.00000000
216 })
217 (type: [am = p am = s]
218 {exp coef:1 coef:0} = {
219 0.098856300 1.00000000 1.00000000
220 })
221% AUGMENTING FUNCTIONS: (3d,1f)
222 (type: [(am = d puream = 1)]
223 {exp coef:0} = {
224 1.60400000 1.00000000
225 })
226 (type: [(am = d puream = 1)]
227 {exp coef:0} = {
228 0.40100000 1.00000000
229 })
230 (type: [(am = d puream = 1)]
231 {exp coef:0} = {
232 0.10025000 1.00000000
233 })
234 (type: [(am = f puream = 1)]
235 {exp coef:0} = {
236 0.50000000 1.00000000
237 })
238% AUGMENTING FUNCTIONS: (Diffuse sp)
239 (type: [am = p am = s]
240 {exp coef:1 coef:0} = {
241 0.03150000 1.00000000 1.00000000
242 })
243 ]
244%
245% BASIS SET: (11s,5p) -> [4s,3p]
246 carbon: "6-311++G(3df,3pd)": [
247 (type: [am = s]
248 {exp coef:0} = {
249 4563.240000000 0.00196665
250 682.024000000 0.01523060
251 154.973000000 0.07612690
252 44.455300000 0.26080100
253 13.029000000 0.61646200
254 1.827730000 0.22100600
255 })
256 (type: [am = p am = s]
257 {exp coef:1 coef:0} = {
258 20.964200000 0.11466000 0.04024870
259 4.803310000 0.91999900 0.23759400
260 1.459330000 -0.00303068 0.81585400
261 })
262 (type: [am = p am = s]
263 {exp coef:1 coef:0} = {
264 0.483456000 1.00000000 1.00000000
265 })
266 (type: [am = p am = s]
267 {exp coef:1 coef:0} = {
268 0.145585000 1.00000000 1.00000000
269 })
270% AUGMENTING FUNCTIONS: (3d,1f)
271 (type: [(am = d puream = 1)]
272 {exp coef:0} = {
273 2.50400000 1.00000000
274 })
275 (type: [(am = d puream = 1)]
276 {exp coef:0} = {
277 0.62600000 1.00000000
278 })
279 (type: [(am = d puream = 1)]
280 {exp coef:0} = {
281 0.15650000 1.00000000
282 })
283 (type: [(am = f puream = 1)]
284 {exp coef:0} = {
285 0.80000000 1.00000000
286 })
287% AUGMENTING FUNCTIONS: (Diffuse sp)
288 (type: [am = p am = s]
289 {exp coef:1 coef:0} = {
290 0.04380000 1.00000000 1.00000000
291 })
292 ]
293%
294% BASIS SET: (11s,5p) -> [4s,3p]
295 nitrogen: "6-311++G(3df,3pd)": [
296 (type: [am = s]
297 {exp coef:0} = {
298 6293.480000000 0.00196979
299 949.044000000 0.01496130
300 218.776000000 0.07350060
301 63.691600000 0.24893700
302 18.828200000 0.60246000
303 2.720230000 0.25620200
304 })
305 (type: [am = p am = s]
306 {exp coef:1 coef:0} = {
307 30.633100000 0.11190600 0.03831190
308 7.026140000 0.92166600 0.23740300
309 2.112050000 -0.00256919 0.81759200
310 })
311 (type: [am = p am = s]
312 {exp coef:1 coef:0} = {
313 0.684009000 1.00000000 1.00000000
314 })
315 (type: [am = p am = s]
316 {exp coef:1 coef:0} = {
317 0.200878000 1.00000000 1.00000000
318 })
319% AUGMENTING FUNCTIONS: (3d,1f)
320 (type: [(am = d puream = 1)]
321 {exp coef:0} = {
322 3.65200000 1.00000000
323 })
324 (type: [(am = d puream = 1)]
325 {exp coef:0} = {
326 0.91300000 1.00000000
327 })
328 (type: [(am = d puream = 1)]
329 {exp coef:0} = {
330 0.22825000 1.00000000
331 })
332 (type: [(am = f puream = 1)]
333 {exp coef:0} = {
334 1.00000000 1.00000000
335 })
336% AUGMENTING FUNCTIONS: (Diffuse sp)
337 (type: [am = p am = s]
338 {exp coef:1 coef:0} = {
339 0.06390000 1.00000000 1.00000000
340 })
341 ]
342%
343% BASIS SET: (11s,5p) -> [4s,3p]
344 oxygen: "6-311++G(3df,3pd)": [
345 (type: [am = s]
346 {exp coef:0} = {
347 8588.500000000 0.00189515
348 1297.230000000 0.01438590
349 299.296000000 0.07073200
350 87.377100000 0.24000100
351 25.678900000 0.59479700
352 3.740040000 0.28080200
353 })
354 (type: [am = p am = s]
355 {exp coef:1 coef:0} = {
356 42.117500000 0.11388900 0.03651140
357 9.628370000 0.92081100 0.23715300
358 2.853320000 -0.00327447 0.81970200
359 })
360 (type: [am = p am = s]
361 {exp coef:1 coef:0} = {
362 0.905661000 1.00000000 1.00000000
363 })
364 (type: [am = p am = s]
365 {exp coef:1 coef:0} = {
366 0.255611000 1.00000000 1.00000000
367 })
368% AUGMENTING FUNCTIONS: (3d,1f)
369 (type: [(am = d puream = 1)]
370 {exp coef:0} = {
371 5.16000000 1.00000000
372 })
373 (type: [(am = d puream = 1)]
374 {exp coef:0} = {
375 1.29200000 1.00000000
376 })
377 (type: [(am = d puream = 1)]
378 {exp coef:0} = {
379 0.32250000 1.00000000
380 })
381 (type: [(am = f puream = 1)]
382 {exp coef:0} = {
383 1.40000000 1.00000000
384 })
385% AUGMENTING FUNCTIONS: (Diffuse sp)
386 (type: [am = p am = s]
387 {exp coef:1 coef:0} = {
388 0.08450000 1.00000000 1.00000000
389 })
390 ]
391%
392% BASIS SET: (11s,5p) -> [4s,3p]
393 fluorine: "6-311++G(3df,3pd)": [
394 (type: [am = s]
395 {exp coef:0} = {
396 11427.100000000 0.00180093
397 1722.350000000 0.01374190
398 395.746000000 0.06813340
399 115.139000000 0.23332500
400 33.602600000 0.58908600
401 4.919010000 0.29950500
402 })
403 (type: [am = p am = s]
404 {exp coef:1 coef:0} = {
405 55.444100000 0.11453600 0.03546090
406 12.632300000 0.92051200 0.23745100
407 3.717560000 -0.00337804 0.82045800
408 })
409 (type: [am = p am = s]
410 {exp coef:1 coef:0} = {
411 1.165450000 1.00000000 1.00000000
412 })
413 (type: [am = p am = s]
414 {exp coef:1 coef:0} = {
415 0.321892000 1.00000000 1.00000000
416 })
417% AUGMENTING FUNCTIONS: (3d,1f)
418 (type: [(am = d puream = 1)]
419 {exp coef:0} = {
420 7.00000000 1.00000000
421 })
422 (type: [(am = d puream = 1)]
423 {exp coef:0} = {
424 1.75000000 1.00000000
425 })
426 (type: [(am = d puream = 1)]
427 {exp coef:0} = {
428 0.43750000 1.00000000
429 })
430 (type: [(am = f puream = 1)]
431 {exp coef:0} = {
432 1.85000000 1.00000000
433 })
434% AUGMENTING FUNCTIONS: (Diffuse sp)
435 (type: [am = p am = s]
436 {exp coef:1 coef:0} = {
437 0.10760000 1.00000000 1.00000000
438 })
439 ]
440%
441% BASIS SET: (11s,5p) -> [4s,3p]
442 neon: "6-311++G(3df,3pd)": [
443 (type: [am = s]
444 {exp coef:0} = {
445 13995.700000000 0.00183276
446 2117.100000000 0.01388270
447 490.425000000 0.06806870
448 143.833000000 0.23132800
449 41.926500000 0.58589000
450 6.156840000 0.30588300
451 })
452 (type: [am = p am = s]
453 {exp coef:1 coef:0} = {
454 69.121100000 0.11914900 0.03565740
455 15.835000000 0.91737500 0.23947700
456 4.673260000 -0.00405839 0.81846100
457 })
458 (type: [am = p am = s]
459 {exp coef:1 coef:0} = {
460 1.457560000 1.00000000 1.00000000
461 })
462 (type: [am = p am = s]
463 {exp coef:1 coef:0} = {
464 0.397057000 1.00000000 1.00000000
465 })
466% AUGMENTING FUNCTIONS: (3d,1f)
467 (type: [(am = d puream = 1)]
468 {exp coef:0} = {
469 9.21600000 1.00000000
470 })
471 (type: [(am = d puream = 1)]
472 {exp coef:0} = {
473 2.30400000 1.00000000
474 })
475 (type: [(am = d puream = 1)]
476 {exp coef:0} = {
477 0.57600000 1.00000000
478 })
479 (type: [(am = f puream = 1)]
480 {exp coef:0} = {
481 2.50000000 1.00000000
482 })
483% AUGMENTING FUNCTIONS: (Diffuse sp)
484 (type: [am = p am = s]
485 {exp coef:1 coef:0} = {
486 0.13000000 1.00000000 1.00000000
487 })
488 ]
489%
490% BASIS SET: (12s,9p) -> [6s,5p]
491 sodium: "6-311++G(3df,3pd)": [
492 (type: [am = s]
493 {exp coef:0} = {
494 36166.400000000 0.00103200
495 5372.580000000 0.00807100
496 1213.210000000 0.04212900
497 339.623000000 0.16978900
498 109.553000000 0.51462100
499 38.777300000 0.37981700
500 })
501 (type: [am = s]
502 {exp coef:0} = {
503 38.777300000 0.37476200
504 14.575900000 0.57576900
505 5.269930000 0.11293300
506 })
507 (type: [am = s]
508 {exp coef:0} = {
509 1.827770000 1.00000000
510 })
511 (type: [am = s]
512 {exp coef:0} = {
513 0.619948000 1.00000000
514 })
515 (type: [am = s]
516 {exp coef:0} = {
517 0.057240000 1.00000000
518 })
519 (type: [am = s]
520 {exp coef:0} = {
521 0.024048000 1.00000000
522 })
523 (type: [am = p]
524 {exp coef:0} = {
525 144.645000000 0.01148500
526 33.907400000 0.08238300
527 10.628500000 0.31965800
528 3.823890000 0.70129500
529 })
530 (type: [am = p]
531 {exp coef:0} = {
532 1.444290000 0.63850600
533 0.552621000 0.42536500
534 })
535 (type: [am = p]
536 {exp coef:0} = {
537 0.188720000 1.00000000
538 })
539 (type: [am = p]
540 {exp coef:0} = {
541 0.046501000 1.00000000
542 })
543 (type: [am = p]
544 {exp coef:0} = {
545 0.016285000 1.00000000
546 })
547% AUGMENTING FUNCTIONS: (3d,1f)
548 (type: [(am = d puream = 1)]
549 {exp coef:0} = {
550 0.70000000 1.00000000
551 })
552 (type: [(am = d puream = 1)]
553 {exp coef:0} = {
554 0.17500000 1.00000000
555 })
556 (type: [(am = d puream = 1)]
557 {exp coef:0} = {
558 0.04375000 1.00000000
559 })
560 (type: [(am = f puream = 1)]
561 {exp coef:0} = {
562 0.15000000 1.00000000
563 })
564% AUGMENTING FUNCTIONS: (Diffuse sp)
565 (type: [am = p am = s]
566 {exp coef:1 coef:0} = {
567 0.00760000 1.00000000 1.00000000
568 })
569 ]
570%
571% BASIS SET: (12s,9p) -> [6s,5p]
572 magnesium: "6-311++G(3df,3pd)": [
573 (type: [am = s]
574 {exp coef:0} = {
575 43866.500000000 0.00091800
576 6605.370000000 0.00704700
577 1513.260000000 0.03594100
578 432.317000000 0.14146100
579 142.149000000 0.42676400
580 51.398300000 0.49797500
581 })
582 (type: [am = s]
583 {exp coef:0} = {
584 51.398300000 0.25135500
585 19.919600000 0.61867100
586 8.024740000 0.18841700
587 })
588 (type: [am = s]
589 {exp coef:0} = {
590 2.508170000 1.00000000
591 })
592 (type: [am = s]
593 {exp coef:0} = {
594 0.871531000 1.00000000
595 })
596 (type: [am = s]
597 {exp coef:0} = {
598 0.108188000 1.00000000
599 })
600 (type: [am = s]
601 {exp coef:0} = {
602 0.040130000 1.00000000
603 })
604 (type: [am = p]
605 {exp coef:0} = {
606 193.854000000 0.01018800
607 45.442000000 0.07536000
608 14.186400000 0.30741900
609 5.057510000 0.71757500
610 })
611 (type: [am = p]
612 {exp coef:0} = {
613 1.888610000 0.66733900
614 0.722652000 0.39464900
615 })
616 (type: [am = p]
617 {exp coef:0} = {
618 0.236417000 1.00000000
619 })
620 (type: [am = p]
621 {exp coef:0} = {
622 0.093358000 1.00000000
623 })
624 (type: [am = p]
625 {exp coef:0} = {
626 0.034809000 1.00000000
627 })
628% AUGMENTING FUNCTIONS: (3d,1f)
629 (type: [(am = d puream = 1)]
630 {exp coef:0} = {
631 0.70000000 1.00000000
632 })
633 (type: [(am = d puream = 1)]
634 {exp coef:0} = {
635 0.17500000 1.00000000
636 })
637 (type: [(am = d puream = 1)]
638 {exp coef:0} = {
639 0.04375000 1.00000000
640 })
641 (type: [(am = f puream = 1)]
642 {exp coef:0} = {
643 0.20000000 1.00000000
644 })
645% AUGMENTING FUNCTIONS: (Diffuse sp)
646 (type: [am = p am = s]
647 {exp coef:1 coef:0} = {
648 0.01460000 1.00000000 1.00000000
649 })
650 ]
651%
652% BASIS SET: (12s,9p) -> [6s,5p]
653 aluminum: "6-311++G(3df,3pd)": [
654 (type: [am = s]
655 {exp coef:0} = {
656 54866.489000000 0.00083900
657 8211.766500000 0.00652700
658 1866.176100000 0.03366600
659 531.129340000 0.13290200
660 175.117970000 0.40126600
661 64.005500000 0.53133800
662 })
663 (type: [am = s]
664 {exp coef:0} = {
665 64.005500000 0.20230500
666 25.292507000 0.62479000
667 10.534910000 0.22743900
668 })
669 (type: [am = s]
670 {exp coef:0} = {
671 3.206711000 1.00000000
672 })
673 (type: [am = s]
674 {exp coef:0} = {
675 1.152555000 1.00000000
676 })
677 (type: [am = s]
678 {exp coef:0} = {
679 0.176678000 1.00000000
680 })
681 (type: [am = s]
682 {exp coef:0} = {
683 0.065237000 1.00000000
684 })
685 (type: [am = p]
686 {exp coef:0} = {
687 259.283620000 0.00944800
688 61.076870000 0.07097400
689 19.303237000 0.29563600
690 7.010882000 0.72821900
691 })
692 (type: [am = p]
693 {exp coef:0} = {
694 2.673865000 0.64446700
695 1.036596000 0.41741300
696 })
697 (type: [am = p]
698 {exp coef:0} = {
699 0.316819000 1.00000000
700 })
701 (type: [am = p]
702 {exp coef:0} = {
703 0.114257000 1.00000000
704 })
705 (type: [am = p]
706 {exp coef:0} = {
707 0.041397000 1.00000000
708 })
709% AUGMENTING FUNCTIONS: (3d,1f)
710 (type: [(am = d puream = 1)]
711 {exp coef:0} = {
712 1.30000000 1.00000000
713 })
714 (type: [(am = d puream = 1)]
715 {exp coef:0} = {
716 0.32500000 1.00000000
717 })
718 (type: [(am = d puream = 1)]
719 {exp coef:0} = {
720 0.08125000 1.00000000
721 })
722 (type: [(am = f puream = 1)]
723 {exp coef:0} = {
724 0.25000000 1.00000000
725 })
726% AUGMENTING FUNCTIONS: (Diffuse sp)
727 (type: [am = p am = s]
728 {exp coef:1 coef:0} = {
729 0.03180000 1.00000000 1.00000000
730 })
731 ]
732%
733% BASIS SET: (12s,9p) -> [6s,5p]
734 silicon: "6-311++G(3df,3pd)": [
735 (type: [am = s]
736 {exp coef:0} = {
737 69379.230000000 0.00075700
738 10354.940000000 0.00593200
739 2333.879600000 0.03108800
740 657.142950000 0.12496700
741 214.301130000 0.38689700
742 77.629168000 0.55488800
743 })
744 (type: [am = s]
745 {exp coef:0} = {
746 77.629168000 0.17788100
747 30.630807000 0.62776500
748 12.801295000 0.24762300
749 })
750 (type: [am = s]
751 {exp coef:0} = {
752 3.926866000 1.00000000
753 })
754 (type: [am = s]
755 {exp coef:0} = {
756 1.452343000 1.00000000
757 })
758 (type: [am = s]
759 {exp coef:0} = {
760 0.256234000 1.00000000
761 })
762 (type: [am = s]
763 {exp coef:0} = {
764 0.094279000 1.00000000
765 })
766 (type: [am = p]
767 {exp coef:0} = {
768 335.483190000 0.00886600
769 78.900366000 0.06829900
770 24.988150000 0.29095800
771 9.219711000 0.73211700
772 })
773 (type: [am = p]
774 {exp coef:0} = {
775 3.621140000 0.61987900
776 1.451310000 0.43914800
777 })
778 (type: [am = p]
779 {exp coef:0} = {
780 0.504977000 1.00000000
781 })
782 (type: [am = p]
783 {exp coef:0} = {
784 0.186317000 1.00000000
785 })
786 (type: [am = p]
787 {exp coef:0} = {
788 0.065432000 1.00000000
789 })
790% AUGMENTING FUNCTIONS: (3d,1f)
791 (type: [(am = d puream = 1)]
792 {exp coef:0} = {
793 1.80000000 1.00000000
794 })
795 (type: [(am = d puream = 1)]
796 {exp coef:0} = {
797 0.45000000 1.00000000
798 })
799 (type: [(am = d puream = 1)]
800 {exp coef:0} = {
801 0.11250000 1.00000000
802 })
803 (type: [(am = f puream = 1)]
804 {exp coef:0} = {
805 0.32000000 1.00000000
806 })
807% AUGMENTING FUNCTIONS: (Diffuse sp)
808 (type: [am = p am = s]
809 {exp coef:1 coef:0} = {
810 0.03310000 1.00000000 1.00000000
811 })
812 ]
813%
814% BASIS SET: (12s,9p) -> [6s,5p]
815 phosphorus: "6-311++G(3df,3pd)": [
816 (type: [am = s]
817 {exp coef:0} = {
818 77492.400000000 0.00078100
819 11605.800000000 0.00606800
820 2645.960000000 0.03116000
821 754.976000000 0.12343100
822 248.755000000 0.37820900
823 91.156500000 0.56326200
824 })
825 (type: [am = s]
826 {exp coef:0} = {
827 91.156500000 0.16025500
828 36.225700000 0.62764700
829 15.211300000 0.26384900
830 })
831 (type: [am = s]
832 {exp coef:0} = {
833 4.794170000 1.00000000
834 })
835 (type: [am = s]
836 {exp coef:0} = {
837 1.807930000 1.00000000
838 })
839 (type: [am = s]
840 {exp coef:0} = {
841 0.356816000 1.00000000
842 })
843 (type: [am = s]
844 {exp coef:0} = {
845 0.114783000 1.00000000
846 })
847 (type: [am = p]
848 {exp coef:0} = {
849 384.843000000 0.00920600
850 90.552100000 0.06987400
851 29.133900000 0.29247000
852 10.886200000 0.72810300
853 })
854 (type: [am = p]
855 {exp coef:0} = {
856 4.352590000 0.62834900
857 1.777060000 0.42804400
858 })
859 (type: [am = p]
860 {exp coef:0} = {
861 0.697005000 1.00000000
862 })
863 (type: [am = p]
864 {exp coef:0} = {
865 0.253532000 1.00000000
866 })
867 (type: [am = p]
868 {exp coef:0} = {
869 0.068493000 1.00000000
870 })
871% AUGMENTING FUNCTIONS: (3d,1f)
872 (type: [(am = d puream = 1)]
873 {exp coef:0} = {
874 2.20000000 1.00000000
875 })
876 (type: [(am = d puream = 1)]
877 {exp coef:0} = {
878 0.55000000 1.00000000
879 })
880 (type: [(am = d puream = 1)]
881 {exp coef:0} = {
882 0.13750000 1.00000000
883 })
884 (type: [(am = f puream = 1)]
885 {exp coef:0} = {
886 0.45000000 1.00000000
887 })
888% AUGMENTING FUNCTIONS: (Diffuse sp)
889 (type: [am = p am = s]
890 {exp coef:1 coef:0} = {
891 0.03480000 1.00000000 1.00000000
892 })
893 ]
894%
895% BASIS SET: (12s,9p) -> [6s,5p]
896 sulfur: "6-311++G(3df,3pd)": [
897 (type: [am = s]
898 {exp coef:0} = {
899 93413.400000000 0.00074300
900 13961.700000000 0.00579300
901 3169.910000000 0.02995400
902 902.456000000 0.11902800
903 297.158000000 0.36843200
904 108.702000000 0.57729900
905 })
906 (type: [am = s]
907 {exp coef:0} = {
908 108.702000000 0.14318600
909 43.155300000 0.62446500
910 18.107900000 0.28336600
911 })
912 (type: [am = s]
913 {exp coef:0} = {
914 5.560090000 1.00000000
915 })
916 (type: [am = s]
917 {exp coef:0} = {
918 2.131830000 1.00000000
919 })
920 (type: [am = s]
921 {exp coef:0} = {
922 0.420403000 1.00000000
923 })
924 (type: [am = s]
925 {exp coef:0} = {
926 0.136045000 1.00000000
927 })
928 (type: [am = p]
929 {exp coef:0} = {
930 495.040000000 0.00830900
931 117.221000000 0.06402400
932 37.774900000 0.27761400
933 14.058400000 0.74507600
934 })
935 (type: [am = p]
936 {exp coef:0} = {
937 5.565740000 0.61371200
938 2.262970000 0.44381800
939 })
940 (type: [am = p]
941 {exp coef:0} = {
942 0.807994000 1.00000000
943 })
944 (type: [am = p]
945 {exp coef:0} = {
946 0.277460000 1.00000000
947 })
948 (type: [am = p]
949 {exp coef:0} = {
950 0.077141000 1.00000000
951 })
952% AUGMENTING FUNCTIONS: (3d,1f)
953 (type: [(am = d puream = 1)]
954 {exp coef:0} = {
955 2.60000000 1.00000000
956 })
957 (type: [(am = d puream = 1)]
958 {exp coef:0} = {
959 0.65000000 1.00000000
960 })
961 (type: [(am = d puream = 1)]
962 {exp coef:0} = {
963 0.16250000 1.00000000
964 })
965 (type: [(am = f puream = 1)]
966 {exp coef:0} = {
967 0.55000000 1.00000000
968 })
969% AUGMENTING FUNCTIONS: (Diffuse sp)
970 (type: [am = p am = s]
971 {exp coef:1 coef:0} = {
972 0.04050000 1.00000000 1.00000000
973 })
974 ]
975%
976% BASIS SET: (12s,9p) -> [6s,5p]
977 chlorine: "6-311++G(3df,3pd)": [
978 (type: [am = s]
979 {exp coef:0} = {
980 105819.000000000 0.00073800
981 15872.000000000 0.00571800
982 3619.650000000 0.02949500
983 1030.800000000 0.11728600
984 339.908000000 0.36294900
985 124.538000000 0.58414900
986 })
987 (type: [am = s]
988 {exp coef:0} = {
989 124.538000000 0.13417700
990 49.513500000 0.62425000
991 20.805600000 0.29175600
992 })
993 (type: [am = s]
994 {exp coef:0} = {
995 6.583460000 1.00000000
996 })
997 (type: [am = s]
998 {exp coef:0} = {
999 2.564680000 1.00000000
1000 })
1001 (type: [am = s]
1002 {exp coef:0} = {
1003 0.559763000 1.00000000
1004 })
1005 (type: [am = s]
1006 {exp coef:0} = {
1007 0.183273000 1.00000000
1008 })
1009 (type: [am = p]
1010 {exp coef:0} = {
1011 589.776000000 0.00239100
1012 139.849000000 0.01850400
1013 45.141300000 0.08137700
1014 16.873300000 0.22155200
1015 6.741100000 0.77256900
1016 })
1017 (type: [am = p]
1018 {exp coef:0} = {
1019 6.741100000 -1.57224400
1020 2.771520000 0.99238900
1021 })
1022 (type: [am = p]
1023 {exp coef:0} = {
1024 1.023870000 1.00000000
1025 })
1026 (type: [am = p]
1027 {exp coef:0} = {
1028 0.381368000 1.00000000
1029 })
1030 (type: [am = p]
1031 {exp coef:0} = {
1032 0.109437000 1.00000000
1033 })
1034% AUGMENTING FUNCTIONS: (3d,1f)
1035 (type: [(am = d puream = 1)]
1036 {exp coef:0} = {
1037 3.00000000 1.00000000
1038 })
1039 (type: [(am = d puream = 1)]
1040 {exp coef:0} = {
1041 0.75000000 1.00000000
1042 })
1043 (type: [(am = d puream = 1)]
1044 {exp coef:0} = {
1045 0.18750000 1.00000000
1046 })
1047 (type: [(am = f puream = 1)]
1048 {exp coef:0} = {
1049 0.70000000 1.00000000
1050 })
1051% AUGMENTING FUNCTIONS: (Diffuse sp)
1052 (type: [am = p am = s]
1053 {exp coef:1 coef:0} = {
1054 0.04830000 1.00000000 1.00000000
1055 })
1056 ]
1057%
1058% BASIS SET: (12s,9p) -> [6s,5p]
1059 argon: "6-311++G(3df,3pd)": [
1060 (type: [am = s]
1061 {exp coef:0} = {
1062 118022.380000000 0.00074700
1063 17683.541000000 0.00579000
1064 4027.765700000 0.02991900
1065 1145.397700000 0.11920600
1066 377.163750000 0.36902800
1067 138.159690000 0.57645900
1068 })
1069 (type: [am = s]
1070 {exp coef:0} = {
1071 138.159690000 0.14392700
1072 54.989117000 0.62293800
1073 23.170667000 0.28396400
1074 })
1075 (type: [am = s]
1076 {exp coef:0} = {
1077 7.377860000 1.00000000
1078 })
1079 (type: [am = s]
1080 {exp coef:0} = {
1081 2.923688000 1.00000000
1082 })
1083 (type: [am = s]
1084 {exp coef:0} = {
1085 0.650405000 1.00000000
1086 })
1087 (type: [am = s]
1088 {exp coef:0} = {
1089 0.232825000 1.00000000
1090 })
1091 (type: [am = p]
1092 {exp coef:0} = {
1093 663.062010000 0.00308200
1094 157.092810000 0.02416500
1095 50.231100000 0.10822300
1096 18.635345000 0.29419200
1097 7.446537000 0.68786200
1098 })
1099 (type: [am = p]
1100 {exp coef:0} = {
1101 7.446537000 -0.12144820
1102 3.095698000 0.16323700
1103 })
1104 (type: [am = p]
1105 {exp coef:0} = {
1106 1.106463000 1.00000000
1107 })
1108 (type: [am = p]
1109 {exp coef:0} = {
1110 0.415601000 1.00000000
1111 })
1112 (type: [am = p]
1113 {exp coef:0} = {
1114 0.145449000 1.00000000
1115 })
1116% AUGMENTING FUNCTIONS: (3d,1f)
1117 (type: [(am = d puream = 1)]
1118 {exp coef:0} = {
1119 3.40000000 1.00000000
1120 })
1121 (type: [(am = d puream = 1)]
1122 {exp coef:0} = {
1123 0.85000000 1.00000000
1124 })
1125 (type: [(am = d puream = 1)]
1126 {exp coef:0} = {
1127 0.21250000 1.00000000
1128 })
1129 (type: [(am = f puream = 1)]
1130 {exp coef:0} = {
1131 0.85000000 1.00000000
1132 })
1133% AUGMENTING FUNCTIONS: (Diffuse sp)
1134 (type: [am = p am = s]
1135 {exp coef:1 coef:0} = {
1136 0.06000000 1.00000000 1.00000000
1137 })
1138 ]
1139)
Note: See TracBrowser for help on using the repository browser.