source: ThirdParty/mpqc_open/lib/basis/3-21g.kv@ 1c350e0

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 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 1c350e0 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: 30.9 KB
RevLine 
[0b990d]1%BASIS "3-21G" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
6%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
7% J. Am. Chem. Soc. 104, 2797 (1983).
8% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
9%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
10%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
11% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
12%Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
13% E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
14%
15%
16% BASIS SET: (3s) -> [2s]
17 hydrogen: "3-21G": [
18 (type: [am = s]
19 {exp coef:0} = {
20 5.447178000 0.15628500
21 0.824547000 0.90469100
22 })
23 (type: [am = s]
24 {exp coef:0} = {
25 0.183192000 1.00000000
26 })
27 ]
28%
29% BASIS SET: (3s) -> [2s]
30 helium: "3-21G": [
31 (type: [am = s]
32 {exp coef:0} = {
33 13.626700000 0.17523000
34 1.999350000 0.89348300
35 })
36 (type: [am = s]
37 {exp coef:0} = {
38 0.382993000 1.00000000
39 })
40 ]
41%
42% BASIS SET: (6s,3p) -> [3s,2p]
43 lithium: "3-21G": [
44 (type: [am = s]
45 {exp coef:0} = {
46 36.838200000 0.06966860
47 5.481720000 0.38134600
48 1.113270000 0.68170200
49 })
50 (type: [am = p am = s]
51 {exp coef:1 coef:0} = {
52 0.540205000 -0.26312700 0.16154600
53 0.102255000 1.14339000 0.91566300
54 })
55 (type: [am = p am = s]
56 {exp coef:1 coef:0} = {
57 0.028565000 1.00000000 1.00000000
58 })
59 ]
60%
61% BASIS SET: (6s,3p) -> [3s,2p]
62 beryllium: "3-21G": [
63 (type: [am = s]
64 {exp coef:0} = {
65 71.887600000 0.06442630
66 10.728900000 0.36609600
67 2.222050000 0.69593400
68 })
69 (type: [am = p am = s]
70 {exp coef:1 coef:0} = {
71 1.295480000 -0.42106400 0.20513200
72 0.268881000 1.22407000 0.88252800
73 })
74 (type: [am = p am = s]
75 {exp coef:1 coef:0} = {
76 0.077350000 1.00000000 1.00000000
77 })
78 ]
79%
80% BASIS SET: (6s,3p) -> [3s,2p]
81 boron: "3-21G": [
82 (type: [am = s]
83 {exp coef:0} = {
84 116.434000000 0.06296050
85 17.431400000 0.36330400
86 3.680160000 0.69725500
87 })
88 (type: [am = p am = s]
89 {exp coef:1 coef:0} = {
90 2.281870000 -0.36866200 0.23115200
91 0.465248000 1.19944000 0.86676400
92 })
93 (type: [am = p am = s]
94 {exp coef:1 coef:0} = {
95 0.124328000 1.00000000 1.00000000
96 })
97 ]
98%
99% BASIS SET: (6s,3p) -> [3s,2p]
100 carbon: "3-21G": [
101 (type: [am = s]
102 {exp coef:0} = {
103 172.256000000 0.06176690
104 25.910900000 0.35879400
105 5.533350000 0.70071300
106 })
107 (type: [am = p am = s]
108 {exp coef:1 coef:0} = {
109 3.664980000 -0.39589700 0.23646000
110 0.770545000 1.21584000 0.86061900
111 })
112 (type: [am = p am = s]
113 {exp coef:1 coef:0} = {
114 0.195857000 1.00000000 1.00000000
115 })
116 ]
117%
118% BASIS SET: (6s,3p) -> [3s,2p]
119 nitrogen: "3-21G": [
120 (type: [am = s]
121 {exp coef:0} = {
122 242.766000000 0.05986570
123 36.485100000 0.35295500
124 7.814490000 0.70651300
125 })
126 (type: [am = p am = s]
127 {exp coef:1 coef:0} = {
128 5.425220000 -0.41330100 0.23797200
129 1.149150000 1.22442000 0.85895300
130 })
131 (type: [am = p am = s]
132 {exp coef:1 coef:0} = {
133 0.283205000 1.00000000 1.00000000
134 })
135 ]
136%
137% BASIS SET: (6s,3p) -> [3s,2p]
138 oxygen: "3-21G": [
139 (type: [am = s]
140 {exp coef:0} = {
141 322.037000000 0.05923940
142 48.430800000 0.35150000
143 10.420600000 0.70765800
144 })
145 (type: [am = p am = s]
146 {exp coef:1 coef:0} = {
147 7.402940000 -0.40445300 0.24458600
148 1.576200000 1.22156000 0.85395500
149 })
150 (type: [am = p am = s]
151 {exp coef:1 coef:0} = {
152 0.373684000 1.00000000 1.00000000
153 })
154 ]
155%
156% BASIS SET: (6s,3p) -> [3s,2p]
157 fluorine: "3-21G": [
158 (type: [am = s]
159 {exp coef:0} = {
160 413.801000000 0.05854830
161 62.244600000 0.34930800
162 13.434000000 0.70963200
163 })
164 (type: [am = p am = s]
165 {exp coef:1 coef:0} = {
166 9.777590000 -0.40732700 0.24668000
167 2.086170000 1.22314000 0.85232100
168 })
169 (type: [am = p am = s]
170 {exp coef:1 coef:0} = {
171 0.482383000 1.00000000 1.00000000
172 })
173 ]
174%
175% BASIS SET: (6s,3p) -> [3s,2p]
176 neon: "3-21G": [
177 (type: [am = s]
178 {exp coef:0} = {
179 515.724000000 0.05814300
180 77.653800000 0.34795100
181 16.813600000 0.71071400
182 })
183 (type: [am = p am = s]
184 {exp coef:1 coef:0} = {
185 12.483000000 -0.40992200 0.24746000
186 2.664510000 1.22431000 0.85174300
187 })
188 (type: [am = p am = s]
189 {exp coef:1 coef:0} = {
190 0.606250000 1.00000000 1.00000000
191 })
192 ]
193%
194% BASIS SET: (9s,6p) -> [4s,3p]
195 sodium: "3-21G": [
196 (type: [am = s]
197 {exp coef:0} = {
198 547.613000000 0.06749110
199 82.067800000 0.39350500
200 17.691700000 0.66560500
201 })
202 (type: [am = p am = s]
203 {exp coef:1 coef:0} = {
204 17.540700000 -0.11193700 0.12823300
205 3.793980000 0.25465400 0.47153300
206 0.906441000 0.84441700 0.60427300
207 })
208 (type: [am = p am = s]
209 {exp coef:1 coef:0} = {
210 0.501824000 -0.21966000 0.00906650
211 0.060945800 1.08912000 0.99720200
212 })
213 (type: [am = p am = s]
214 {exp coef:1 coef:0} = {
215 0.024434900 1.00000000 1.00000000
216 })
217 ]
218%
219% BASIS SET: (9s,6p) -> [4s,3p]
220 magnesium: "3-21G": [
221 (type: [am = s]
222 {exp coef:0} = {
223 652.841000000 0.06759820
224 98.380500000 0.39177800
225 21.299600000 0.66666100
226 })
227 (type: [am = p am = s]
228 {exp coef:1 coef:0} = {
229 23.372700000 -0.11024600 0.12101400
230 5.199530000 0.18411900 0.46281000
231 1.315080000 0.89639900 0.60690700
232 })
233 (type: [am = p am = s]
234 {exp coef:1 coef:0} = {
235 0.611349000 -0.36110100 0.02426330
236 0.141841000 1.21505000 0.98667300
237 })
238 (type: [am = p am = s]
239 {exp coef:1 coef:0} = {
240 0.046401100 1.00000000 1.00000000
241 })
242 ]
243%
244% BASIS SET: (9s,6p) -> [4s,3p]
245 aluminum: "3-21G": [
246 (type: [am = s]
247 {exp coef:0} = {
248 775.737000000 0.06683470
249 116.952000000 0.38906100
250 25.332600000 0.66946800
251 })
252 (type: [am = p am = s]
253 {exp coef:1 coef:0} = {
254 29.479600000 -0.10790200 0.11757400
255 6.633140000 0.14624500 0.46117400
256 1.726750000 0.92373000 0.60553500
257 })
258 (type: [am = p am = s]
259 {exp coef:1 coef:0} = {
260 0.946160000 -0.32032700 0.05193830
261 0.202506000 1.18412000 0.97266000
262 })
263 (type: [am = p am = s]
264 {exp coef:1 coef:0} = {
265 0.063908800 1.00000000 1.00000000
266 })
267 ]
268%
269% BASIS SET: (9s,6p) -> [4s,3p]
270 silicon: "3-21G": [
271 (type: [am = s]
272 {exp coef:0} = {
273 910.655000000 0.06608230
274 137.336000000 0.38622900
275 29.760100000 0.67238000
276 })
277 (type: [am = p am = s]
278 {exp coef:1 coef:0} = {
279 36.671600000 -0.10451100 0.11335500
280 8.317290000 0.10741000 0.45757800
281 2.216450000 0.95144600 0.60742700
282 })
283 (type: [am = p am = s]
284 {exp coef:1 coef:0} = {
285 1.079130000 -0.37610800 0.06710300
286 0.302422000 1.25165000 0.95688300
287 })
288 (type: [am = p am = s]
289 {exp coef:1 coef:0} = {
290 0.093339200 1.00000000 1.00000000
291 })
292 ]
293%
294% BASIS SET: (9s,6p) -> [4s,3p]
295 phosphorus: "3-21G": [
296 (type: [am = s]
297 {exp coef:0} = {
298 1054.900000000 0.06554100
299 159.195000000 0.38403600
300 34.530400000 0.67454100
301 })
302 (type: [am = p am = s]
303 {exp coef:1 coef:0} = {
304 44.286600000 -0.10213000 0.11085100
305 10.101900000 0.08159200 0.45649500
306 2.739970000 0.96978800 0.60693600
307 })
308 (type: [am = p am = s]
309 {exp coef:1 coef:0} = {
310 1.218650000 -0.37149500 0.09158200
311 0.395546000 1.27099000 0.93492400
312 })
313 (type: [am = p am = s]
314 {exp coef:1 coef:0} = {
315 0.122811000 1.00000000 1.00000000
316 })
317 ]
318%
319% BASIS SET: (9s,6p) -> [4s,3p]
320 sulfur: "3-21G": [
321 (type: [am = s]
322 {exp coef:0} = {
323 1210.620000000 0.06500700
324 182.747000000 0.38204000
325 39.667300000 0.67654500
326 })
327 (type: [am = p am = s]
328 {exp coef:1 coef:0} = {
329 52.223600000 -0.10031000 0.10964600
330 11.962900000 0.06508800 0.45764900
331 3.289110000 0.98145500 0.60426100
332 })
333 (type: [am = p am = s]
334 {exp coef:1 coef:0} = {
335 1.223840000 -0.28608900 0.16477700
336 0.457303000 1.22806000 0.87085500
337 })
338 (type: [am = p am = s]
339 {exp coef:1 coef:0} = {
340 0.142269000 1.00000000 1.00000000
341 })
342 ]
343%
344% BASIS SET: (9s,6p) -> [4s,3p]
345 chlorine: "3-21G": [
346 (type: [am = s]
347 {exp coef:0} = {
348 1376.400000000 0.06458270
349 207.857000000 0.38036300
350 45.155400000 0.67819000
351 })
352 (type: [am = p am = s]
353 {exp coef:1 coef:0} = {
354 60.801400000 -0.09876390 0.10859800
355 13.976500000 0.05113380 0.45868200
356 3.887100000 0.99133700 0.60196200
357 })
358 (type: [am = p am = s]
359 {exp coef:1 coef:0} = {
360 1.352990000 -0.22240100 0.21921600
361 0.526955000 1.18252000 0.82232100
362 })
363 (type: [am = p am = s]
364 {exp coef:1 coef:0} = {
365 0.166714000 1.00000000 1.00000000
366 })
367 ]
368%
369% BASIS SET: (9s,6p) -> [4s,3p]
370 argon: "3-21G": [
371 (type: [am = s]
372 {exp coef:0} = {
373 1553.710000000 0.06417070
374 234.678000000 0.37879700
375 51.012100000 0.67975200
376 })
377 (type: [am = p am = s]
378 {exp coef:1 coef:0} = {
379 70.045300000 -0.09746610 0.10761900
380 16.147300000 0.03905690 0.45957600
381 4.534920000 0.99991600 0.60004100
382 })
383 (type: [am = p am = s]
384 {exp coef:1 coef:0} = {
385 1.542090000 -0.17686600 0.25568700
386 0.607267000 1.14690000 0.78984200
387 })
388 (type: [am = p am = s]
389 {exp coef:1 coef:0} = {
390 0.195373000 1.00000000 1.00000000
391 })
392 ]
393%
394% BASIS SET: (12s,9p) -> [5s,4p]
395 potassium: "3-21G": [
396 (type: [am = s]
397 {exp coef:0} = {
398 1721.175500000 0.06487470
399 260.016330000 0.38085930
400 56.624554000 0.67736810
401 })
402 (type: [am = p am = s]
403 {exp coef:1 coef:0} = {
404 71.557200000 -0.10934290 0.13396540
405 15.438940000 0.11306400 0.53026730
406 4.474551000 0.94625750 0.51179920
407 })
408 (type: [am = p am = s]
409 {exp coef:1 coef:0} = {
410 4.121275000 -0.26997300 0.01994922
411 1.188621000 0.36463230 0.43402130
412 0.375674000 0.81075330 0.64532260
413 })
414 (type: [am = p am = s]
415 {exp coef:1 coef:0} = {
416 0.244577000 -0.26882500 0.00030810
417 0.038972000 1.12898300 0.99987870
418 })
419 (type: [am = p am = s]
420 {exp coef:1 coef:0} = {
421 0.016063000 1.00000000 1.00000000
422 })
423 ]
424%
425% BASIS SET: (12s,9p) -> [5s,4p]
426 calcium: "3-21G": [
427 (type: [am = s]
428 {exp coef:0} = {
429 1915.434800000 0.06462400
430 289.533240000 0.37983800
431 63.106352000 0.67832900
432 })
433 (type: [am = p am = s]
434 {exp coef:1 coef:0} = {
435 80.397440000 -0.10930300 0.13543300
436 17.330750000 0.10890000 0.53722200
437 5.083624000 0.94927700 0.50180400
438 })
439 (type: [am = p am = s]
440 {exp coef:1 coef:0} = {
441 4.782229000 -0.28160700 0.01900900
442 1.462558000 0.34105100 0.43603800
443 0.479223000 0.83810400 0.63867100
444 })
445 (type: [am = p am = s]
446 {exp coef:1 coef:0} = {
447 0.439682000 -0.26970500 0.00030800
448 0.059130000 1.11329300 0.99989600
449 })
450 (type: [am = p am = s]
451 {exp coef:1 coef:0} = {
452 0.023897000 1.00000000 1.00000000
453 })
454 ]
455%
456% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
457 scandium: "3-21G": [
458 (type: [am = s]
459 {exp coef:0} = {
460 2119.887000000 0.06442100
461 320.429900000 0.37916000
462 69.898930000 0.67896300
463 })
464 (type: [am = p am = s]
465 {exp coef:1 coef:0} = {
466 89.764500000 -0.10938400 0.13632800
467 19.385100000 0.10507000 0.54186000
468 5.731423000 0.95220500 0.49505500
469 })
470 (type: [am = p am = s]
471 {exp coef:1 coef:0} = {
472 5.491938000 -0.28521100 0.01761400
473 1.743742000 0.32415500 0.43364500
474 0.566227000 0.85659200 0.64255100
475 })
476 (type: [am = d]
477 {exp coef:0} = {
478 5.722215000 0.26523600
479 1.360849000 0.85586100
480 })
481 (type: [am = d]
482 {exp coef:0} = {
483 0.322652000 1.00000000
484 })
485 (type: [am = p am = s]
486 {exp coef:1 coef:0} = {
487 0.516802000 -0.26267800 0.00032700
488 0.067214000 1.10807900 0.99989300
489 })
490 (type: [am = p am = s]
491 {exp coef:1 coef:0} = {
492 0.025985000 1.00000000 1.00000000
493 })
494 ]
495%
496% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
497 titanium: "3-21G": [
498 (type: [am = s]
499 {exp coef:0} = {
500 2335.020000000 0.06421700
501 353.044100000 0.37841200
502 77.058450000 0.67968100
503 })
504 (type: [am = p am = s]
505 {exp coef:1 coef:0} = {
506 99.573870000 -0.10947200 0.13729700
507 21.546710000 0.10194300 0.54587500
508 6.413965000 0.95462200 0.48906800
509 })
510 (type: [am = p am = s]
511 {exp coef:1 coef:0} = {
512 6.238279000 -0.28613700 0.01923700
513 1.996108000 0.32182800 0.44044200
514 0.646490000 0.85955100 0.63562000
515 })
516 (type: [am = d]
517 {exp coef:0} = {
518 7.083666000 0.26292100
519 1.709634000 0.85577200
520 })
521 (type: [am = d]
522 {exp coef:0} = {
523 0.414123000 1.00000000
524 })
525 (type: [am = p am = s]
526 {exp coef:1 coef:0} = {
527 0.573285000 -0.24245000 0.00029200
528 0.073119000 1.10007500 0.99990700
529 })
530 (type: [am = p am = s]
531 {exp coef:1 coef:0} = {
532 0.026538000 1.00000000 1.00000000
533 })
534 ]
535%
536% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
537 vanadium: "3-21G": [
538 (type: [am = s]
539 {exp coef:0} = {
540 2563.877000000 0.06394800
541 387.534000000 0.37759400
542 84.598230000 0.68054200
543 })
544 (type: [am = p am = s]
545 {exp coef:1 coef:0} = {
546 109.793800000 -0.10983600 0.13842100
547 23.769210000 0.10070700 0.55048900
548 7.122961000 0.95563300 0.48241700
549 })
550 (type: [am = p am = s]
551 {exp coef:1 coef:0} = {
552 6.981204000 -0.28845900 0.02182100
553 2.219839000 0.33643600 0.45676200
554 0.719803000 0.84819000 0.61867500
555 })
556 (type: [am = d]
557 {exp coef:0} = {
558 8.342917000 0.26406200
559 2.032944000 0.85396600
560 })
561 (type: [am = d]
562 {exp coef:0} = {
563 0.495712000 1.00000000
564 })
565 (type: [am = p am = s]
566 {exp coef:1 coef:0} = {
567 0.631262000 -0.23649000 0.00019000
568 0.080062000 1.09772100 0.99994000
569 })
570 (type: [am = p am = s]
571 {exp coef:1 coef:0} = {
572 0.028865000 1.00000000 1.00000000
573 })
574 ]
575%
576% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
577 chromium: "3-21G": [
578 (type: [am = s]
579 {exp coef:0} = {
580 2798.294000000 0.06382400
581 423.137000000 0.37708400
582 92.438860000 0.68098900
583 })
584 (type: [am = p am = s]
585 {exp coef:1 coef:0} = {
586 120.280600000 -0.11777900 0.13987800
587 26.037270000 0.10143100 0.55598300
588 7.844172000 0.95719800 0.47481800
589 })
590 (type: [am = p am = s]
591 {exp coef:1 coef:0} = {
592 7.793276000 -0.28885700 0.02218500
593 2.497196000 0.33511500 0.46162500
594 0.805142000 0.85024800 0.61453900
595 })
596 (type: [am = d]
597 {exp coef:0} = {
598 9.625339000 0.26559600
599 2.362264000 0.85215600
600 })
601 (type: [am = d]
602 {exp coef:0} = {
603 0.577094000 1.00000000
604 })
605 (type: [am = p am = s]
606 {exp coef:1 coef:0} = {
607 0.703921000 -0.23225100 0.00018000
608 0.086162000 1.09367100 0.99994500
609 })
610 (type: [am = p am = s]
611 {exp coef:1 coef:0} = {
612 0.032199000 1.00000000 1.00000000
613 })
614 ]
615%
616% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
617 manganese: "3-21G": [
618 (type: [am = s]
619 {exp coef:0} = {
620 3041.686000000 0.06374500
621 460.090100000 0.37674900
622 100.595800000 0.68124700
623 })
624 (type: [am = p am = s]
625 {exp coef:1 coef:0} = {
626 131.767300000 -0.11029600 0.14045400
627 28.569150000 0.09819000 0.55780200
628 8.660501000 0.95765900 0.47150100
629 })
630 (type: [am = p am = s]
631 {exp coef:1 coef:0} = {
632 8.569081000 -0.29171400 0.02422400
633 2.768178000 0.34396300 0.46866000
634 0.887288000 0.84519800 0.60742100
635 })
636 (type: [am = d]
637 {exp coef:0} = {
638 11.068840000 0.26527200
639 2.730707000 0.85179500
640 })
641 (type: [am = d]
642 {exp coef:0} = {
643 0.668509000 1.00000000
644 })
645 (type: [am = p am = s]
646 {exp coef:1 coef:0} = {
647 0.767443000 -0.23000400 0.00030800
648 0.092025000 1.09145000 0.99990700
649 })
650 (type: [am = p am = s]
651 {exp coef:1 coef:0} = {
652 0.033265000 1.00000000 1.00000000
653 })
654 ]
655%
656% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
657 iron: "3-21G": [
658 (type: [am = s]
659 {exp coef:0} = {
660 3299.184000000 0.06358600
661 499.088600000 0.37620200
662 109.161400000 0.68178500
663 })
664 (type: [am = p am = s]
665 {exp coef:1 coef:0} = {
666 143.465200000 -0.11055200 0.14110100
667 31.168580000 0.09684700 0.56038700
668 9.483612000 0.95879700 0.46764400
669 })
670 (type: [am = p am = s]
671 {exp coef:1 coef:0} = {
672 9.464565000 -0.29205600 0.02376200
673 3.100373000 0.33752400 0.46891100
674 0.986493000 0.85194200 0.60831100
675 })
676 (type: [am = d]
677 {exp coef:0} = {
678 12.354490000 0.26861100
679 3.055605000 0.84927200
680 })
681 (type: [am = d]
682 {exp coef:0} = {
683 0.738591000 1.00000000
684 })
685 (type: [am = p am = s]
686 {exp coef:1 coef:0} = {
687 0.853412000 -0.22794400 -0.00042600
688 0.098812000 1.08828700 1.00012400
689 })
690 (type: [am = p am = s]
691 {exp coef:1 coef:0} = {
692 0.036442000 1.00000000 1.00000000
693 })
694 ]
695%
696% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
697 cobalt: "3-21G": [
698 (type: [am = s]
699 {exp coef:0} = {
700 3564.762000000 0.06348700
701 539.390800000 0.37581800
702 118.044900000 0.68212200
703 })
704 (type: [am = p am = s]
705 {exp coef:1 coef:0} = {
706 155.438200000 -0.11098700 0.14206400
707 33.815610000 0.09676700 0.56344400
708 10.333230000 0.95899200 0.46302400
709 })
710 (type: [am = p am = s]
711 {exp coef:1 coef:0} = {
712 10.381520000 -0.29226200 0.02631300
713 3.382714000 0.34325100 0.47691700
714 1.076954000 0.84696300 0.59915400
715 })
716 (type: [am = d]
717 {exp coef:0} = {
718 13.740700000 0.27095500
719 3.408983000 0.84734200
720 })
721 (type: [am = d]
722 {exp coef:0} = {
723 0.818641000 1.00000000
724 })
725 (type: [am = p am = s]
726 {exp coef:1 coef:0} = {
727 0.909015000 -0.21746000 0.00022800
728 0.105041000 1.08499800 0.99993400
729 })
730 (type: [am = p am = s]
731 {exp coef:1 coef:0} = {
732 0.037257000 1.00000000 1.00000000
733 })
734 ]
735%
736% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
737 nickel: "3-21G": [
738 (type: [am = s]
739 {exp coef:0} = {
740 3848.005000000 0.06326600
741 582.030700000 0.37517100
742 127.367400000 0.68282400
743 })
744 (type: [am = p am = s]
745 {exp coef:1 coef:0} = {
746 168.289600000 -0.11111500 0.14249000
747 36.656330000 0.09532400 0.56554700
748 11.232120000 0.96016100 0.45999300
749 })
750 (type: [am = p am = s]
751 {exp coef:1 coef:0} = {
752 11.358770000 -0.29206000 0.02613800
753 3.738846000 0.33754100 0.47659800
754 1.182463000 0.85253300 0.60038000
755 })
756 (type: [am = d]
757 {exp coef:0} = {
758 15.220690000 0.27260600
759 3.786020000 0.84592800
760 })
761 (type: [am = d]
762 {exp coef:0} = {
763 0.904557000 1.00000000
764 })
765 (type: [am = p am = s]
766 {exp coef:1 coef:0} = {
767 0.988904000 -0.21368700 0.00029400
768 0.111025000 1.08193300 0.99991700
769 })
770 (type: [am = p am = s]
771 {exp coef:1 coef:0} = {
772 0.039258000 1.00000000 1.00000000
773 })
774 ]
775%
776% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
777 copper: "3-21G": [
778 (type: [am = s]
779 {exp coef:0} = {
780 4134.302000000 0.06318800
781 625.491200000 0.37484500
782 136.955600000 0.68310000
783 })
784 (type: [am = p am = s]
785 {exp coef:1 coef:0} = {
786 181.496000000 -0.11132000 0.14308400
787 39.574310000 0.09448700 0.56775600
788 12.162460000 0.96087900 0.45671400
789 })
790 (type: [am = p am = s]
791 {exp coef:1 coef:0} = {
792 12.351110000 -0.29222300 0.02772700
793 4.049651000 0.34299100 0.48352400
794 1.279225000 0.84794600 0.59297800
795 })
796 (type: [am = d]
797 {exp coef:0} = {
798 16.759380000 0.27411200
799 4.178977000 0.84462500
800 })
801 (type: [am = d]
802 {exp coef:0} = {
803 0.994327000 1.00000000
804 })
805 (type: [am = p am = s]
806 {exp coef:1 coef:0} = {
807 1.049804000 -0.20650800 0.00013900
808 0.116933000 1.07927300 0.99996100
809 })
810 (type: [am = p am = s]
811 {exp coef:1 coef:0} = {
812 0.000751000 1.00000000 1.00000000
813 })
814 ]
815%
816% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
817 zinc: "3-21G": [
818 (type: [am = s]
819 {exp coef:0} = {
820 4432.288000000 0.06309300
821 670.660100000 0.37450400
822 146.902400000 0.68341600
823 })
824 (type: [am = p am = s]
825 {exp coef:1 coef:0} = {
826 195.004200000 -0.11162800 0.14380600
827 42.568890000 0.09433600 0.57000200
828 13.121430000 0.96110000 0.45331200
829 })
830 (type: [am = p am = s]
831 {exp coef:1 coef:0} = {
832 13.402310000 -0.29178100 0.02870500
833 4.399906000 0.34261400 0.48625200
834 1.385148000 0.84828400 0.59023500
835 })
836 (type: [am = d]
837 {exp coef:0} = {
838 18.368200000 0.27538600
839 4.591304000 0.84347700
840 })
841 (type: [am = d]
842 {exp coef:0} = {
843 1.090203000 1.00000000
844 })
845 (type: [am = p am = s]
846 {exp coef:1 coef:0} = {
847 1.121558000 -0.20237100 0.00034400
848 0.122944000 1.07703500 0.99990500
849 })
850 (type: [am = p am = s]
851 {exp coef:1 coef:0} = {
852 0.042193000 1.00000000 1.00000000
853 })
854 ]
855%
856% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
857 gallium: "3-21G": [
858 (type: [am = s]
859 {exp coef:0} = {
860 4751.897900000 0.06284000
861 718.920540000 0.37361100
862 157.445920000 0.68436300
863 })
864 (type: [am = p am = s]
865 {exp coef:1 coef:0} = {
866 209.583400000 -0.11151600 0.14426600
867 45.691710000 0.09269600 0.57317800
868 14.132970000 0.96228700 0.44908600
869 })
870 (type: [am = p am = s]
871 {exp coef:1 coef:0} = {
872 14.599540000 0.29102900 0.02656200
873 4.860842000 -0.32318800 0.48331400
874 1.549111000 -0.86439100 0.59243000
875 })
876 (type: [am = d]
877 {exp coef:0} = {
878 21.292530000 0.16199000
879 5.393166000 0.51167400
880 1.333883000 0.58987300
881 })
882 (type: [am = p am = s]
883 {exp coef:1 coef:0} = {
884 1.267943000 -0.28513100 0.03018300
885 0.188399000 1.12802200 0.98846600
886 })
887 (type: [am = p am = s]
888 {exp coef:1 coef:0} = {
889 0.057237000 1.00000000 1.00000000
890 })
891 ]
892%
893% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
894 germanium: "3-21G": [
895 (type: [am = s]
896 {exp coef:0} = {
897 5073.749900000 0.06272500
898 767.724170000 0.37316700
899 168.188810000 0.68478700
900 })
901 (type: [am = p am = s]
902 {exp coef:1 coef:0} = {
903 224.436000000 -0.11151500 0.14464000
904 48.955430000 0.09120000 0.57538000
905 15.183700000 0.96344900 0.44599500
906 })
907 (type: [am = p am = s]
908 {exp coef:1 coef:0} = {
909 15.912570000 -0.28956500 0.02297300
910 5.441437000 0.29388300 0.47324500
911 1.742603000 0.88919900 0.60327800
912 })
913 (type: [am = d]
914 {exp coef:0} = {
915 24.321421000 0.15779900
916 6.223814000 0.51149200
917 1.588737000 0.58577000
918 })
919 (type: [am = p am = s]
920 {exp coef:1 coef:0} = {
921 1.466538000 -0.39673400 0.02789300
922 0.263093000 1.19067000 0.98749000
923 })
924 (type: [am = p am = s]
925 {exp coef:1 coef:0} = {
926 0.084821000 1.00000000 1.00000000
927 })
928 ]
929%
930% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
931 arsenic: "3-21G": [
932 (type: [am = s]
933 {exp coef:0} = {
934 5407.613800000 0.06260100
935 818.174360000 0.37277900
936 179.265690000 0.68518400
937 })
938 (type: [am = p am = s]
939 {exp coef:1 coef:0} = {
940 237.778300000 -0.11283800 0.14968000
941 54.256620000 0.08722700 0.56232200
942 16.328030000 0.96818800 0.45932300
943 })
944 (type: [am = p am = s]
945 {exp coef:1 coef:0} = {
946 17.101850000 -0.29145400 0.02568600
947 5.805144000 0.29696200 0.48339700
948 1.902084000 0.88657900 0.58878500
949 })
950 (type: [am = d]
951 {exp coef:0} = {
952 27.437209000 0.15449500
953 7.084044000 0.51143200
954 1.855823000 0.58219400
955 })
956 (type: [am = p am = s]
957 {exp coef:1 coef:0} = {
958 1.675404000 -0.50576100 0.02528200
959 0.341656000 1.25176400 0.98743300
960 })
961 (type: [am = p am = s]
962 {exp coef:1 coef:0} = {
963 0.113630000 1.00000000 1.00000000
964 })
965 ]
966%
967% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
968 selenium: "3-21G": [
969 (type: [am = s]
970 {exp coef:0} = {
971 5751.321500000 0.06249300
972 870.257210000 0.37236800
973 190.729490000 0.68558000
974 })
975 (type: [am = p am = s]
976 {exp coef:1 coef:0} = {
977 255.016400000 -0.11190800 0.14614900
978 55.576540000 0.09099900 0.58137100
979 17.356610000 0.96366800 0.43746000
980 })
981 (type: [am = p am = s]
982 {exp coef:1 coef:0} = {
983 18.445680000 -0.29179300 0.02442100
984 6.328759000 0.28462100 0.48336500
985 2.096758000 0.89730500 0.58790400
986 })
987 (type: [am = d]
988 {exp coef:0} = {
989 30.627464000 0.15198600
990 7.971276000 0.51164000
991 2.134810000 0.57869400
992 })
993 (type: [am = p am = s]
994 {exp coef:1 coef:0} = {
995 1.872633000 -0.56776400 0.02825500
996 0.417474000 1.29412700 0.98490600
997 })
998 (type: [am = p am = s]
999 {exp coef:1 coef:0} = {
1000 0.137091000 1.00000000 1.00000000
1001 })
1002 ]
1003%
1004% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
1005 bromine: "3-21G": [
1006 (type: [am = s]
1007 {exp coef:0} = {
1008 6103.289900000 0.06241800
1009 923.697430000 0.37204100
1010 202.520310000 0.68587300
1011 })
1012 (type: [am = p am = s]
1013 {exp coef:1 coef:0} = {
1014 270.601500000 -0.11214900 0.14775100
1015 58.253570000 0.09314500 0.60105600
1016 18.469330000 0.96167900 0.41287000
1017 })
1018 (type: [am = p am = s]
1019 {exp coef:1 coef:0} = {
1020 19.761420000 -0.29387000 0.02500700
1021 6.821752000 0.28026600 0.48661000
1022 2.291629000 0.90203600 0.58242300
1023 })
1024 (type: [am = d]
1025 {exp coef:0} = {
1026 33.965097000 0.14966700
1027 8.900831000 0.51174800
1028 2.428436000 0.57591500
1029 })
1030 (type: [am = p am = s]
1031 {exp coef:1 coef:0} = {
1032 2.131206000 -0.65180300 0.02870800
1033 0.499354000 1.33601200 0.98407000
1034 })
1035 (type: [am = p am = s]
1036 {exp coef:1 coef:0} = {
1037 0.164764000 1.00000000 1.00000000
1038 })
1039 ]
1040%
1041% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
1042 krypton: "3-21G": [
1043 (type: [am = s]
1044 {exp coef:0} = {
1045 6446.630700000 0.06254000
1046 976.875700000 0.37210700
1047 214.479550000 0.68561100
1048 })
1049 (type: [am = p am = s]
1050 {exp coef:1 coef:0} = {
1051 287.644600000 -0.11206100 0.14752800
1052 62.620090000 0.09013900 0.58689200
1053 19.691740000 0.96433000 0.42950700
1054 })
1055 (type: [am = p am = s]
1056 {exp coef:1 coef:0} = {
1057 21.123210000 -0.29581700 0.02607000
1058 7.303286000 0.27921700 0.49225000
1059 2.488850000 0.90373000 0.57427400
1060 })
1061 (type: [am = d]
1062 {exp coef:0} = {
1063 37.368103000 0.14794700
1064 9.854313000 0.51217200
1065 2.732795000 0.57295000
1066 })
1067 (type: [am = p am = s]
1068 {exp coef:1 coef:0} = {
1069 2.361374000 -0.72024500 0.02877500
1070 0.586016000 1.37684600 0.98333900
1071 })
1072 (type: [am = p am = s]
1073 {exp coef:1 coef:0} = {
1074 0.194447000 1.00000000 1.00000000
1075 })
1076 ]
1077)
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