source: ThirdParty/mpqc_open/lib/basis/sto-6g.kv@ 860145

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

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 47.2 KB
RevLine 
[0b990d]1%BASIS "STO-6G" SPHERICAL
2basis:(
3%Elements References
4%-------- ----------
5% H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 51, 2657
6% (1969).
7%Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart and J.A. Pople,
8% J. Chem. Phys. 52, 2769 (1970).
9%
10%
11% BASIS SET: (6S) -> [1S]
12 hydrogen: "STO-6G": [
13 (type: [am = s]
14 {exp coef:0} = {
15 35.523221220 0.00916360
16 6.513143725 0.04936149
17 1.822142904 0.16853830
18 0.625955266 0.37056280
19 0.243076747 0.41649153
20 0.100112428 0.13033408
21 })
22 ]
23%
24% BASIS SET: (6S) -> [1S]
25 helium: "STO-6G": [
26 (type: [am = s]
27 {exp coef:0} = {
28 65.984568240 0.00916360
29 12.098198360 0.04936149
30 3.384639924 0.16853830
31 1.162715163 0.37056280
32 0.451516322 0.41649153
33 0.185959356 0.13033408
34 })
35 ]
36%
37% BASIS SET: (12S,6P) -> [2S,1P]
38 lithium: "STO-6G": [
39 (type: [am = s]
40 {exp coef:0} = {
41 167.175846200 0.00916360
42 30.651508400 0.04936149
43 8.575187477 0.16853830
44 2.945808337 0.37056280
45 1.143943581 0.41649153
46 0.471139139 0.13033408
47 })
48 (type: [am = p am = s]
49 {exp coef:1 coef:0} = {
50 6.597563981 -0.01325279 0.00375970
51 1.305830092 -0.04699171 0.03767937
52 0.405851019 -0.03378537 0.17389674
53 0.156145516 0.25024179 0.41803643
54 0.067814104 0.59511725 0.42585955
55 0.031084166 0.24070618 0.10170830
56 })
57 ]
58%
59% BASIS SET: (12S,6P) -> [2S,1P]
60 beryllium: "STO-6G": [
61 (type: [am = s]
62 {exp coef:0} = {
63 312.870493700 0.00916360
64 57.364462530 0.04936149
65 16.048509400 0.16853830
66 5.513096119 0.37056280
67 2.140896553 0.41649153
68 0.881739428 0.13033408
69 })
70 (type: [am = p am = s]
71 {exp coef:1 coef:0} = {
72 13.633247440 -0.01325279 0.00375970
73 2.698375464 -0.04699171 0.03767937
74 0.838653083 -0.03378537 0.17389674
75 0.322660070 0.25024179 0.41803643
76 0.140131488 0.59511725 0.42585955
77 0.064232514 0.24070618 0.10170830
78 })
79 ]
80%
81% BASIS SET: (12S,6P) -> [2S,1P]
82 boron: "STO-6G": [
83 (type: [am = s]
84 {exp coef:0} = {
85 1355.584234000 0.00916360
86 248.544885500 0.04936149
87 69.533902290 0.16853830
88 23.886772110 0.37056280
89 9.275932609 0.41649153
90 3.820341298 0.13033408
91 })
92 (type: [am = p am = s]
93 {exp coef:1 coef:0} = {
94 52.187761960 -0.01325279 0.00375970
95 10.329320060 -0.04699171 0.03767937
96 3.210344977 -0.03378537 0.17389674
97 1.235135428 0.25024179 0.41803643
98 5.364201581 0.59511725 0.42585955
99 0.245880606 0.24070618 0.10170830
100 })
101 ]
102%
103% BASIS SET: (12S,6P) -> [2S,1P]
104 carbon: "STO-6G": [
105 (type: [am = s]
106 {exp coef:0} = {
107 742.737049100 0.00916360
108 136.180024900 0.04936149
109 38.098263520 0.16853830
110 13.087781770 0.37056280
111 5.082368648 0.41649153
112 2.093200076 0.13033408
113 })
114 (type: [am = p am = s]
115 {exp coef:1 coef:0} = {
116 30.497239500 -0.01325279 0.00375970
117 6.036199601 -0.04699171 0.03767937
118 1.876046337 -0.03378537 0.17389674
119 0.721782647 0.25024179 0.41803643
120 0.313470695 0.59511725 0.42585955
121 0.143686555 0.24070618 0.10170830
122 })
123 ]
124%
125% BASIS SET: (12S,6P) -> [2S,1P]
126 nitrogen: "STO-6G": [
127 (type: [am = s]
128 {exp coef:0} = {
129 1027.828458000 0.00916360
130 188.451222600 0.04936149
131 52.721860970 0.16853830
132 18.111382170 0.37056280
133 7.033179691 0.41649153
134 2.896651794 0.13033408
135 })
136 (type: [am = p am = s]
137 {exp coef:1 coef:0} = {
138 39.198807870 -0.01325279 0.00375970
139 7.758467071 -0.04699171 0.03767937
140 2.411325783 -0.03378537 0.17389674
141 0.927723944 0.25024179 0.41803643
142 0.402911141 0.59511725 0.42585955
143 0.184683655 0.24070618 0.10170830
144 })
145 ]
146%
147% BASIS SET: (12S,6P) -> [2S,1P]
148 oxygen: "STO-6G": [
149 (type: [am = s]
150 {exp coef:0} = {
151 1355.584234000 0.00916360
152 248.544885500 0.04936149
153 69.533902290 0.16853830
154 23.886772110 0.37056280
155 9.275932609 0.41649153
156 3.820341298 0.13033408
157 })
158 (type: [am = p am = s]
159 {exp coef:1 coef:0} = {
160 52.187761960 -0.01325279 0.00375970
161 10.329320060 -0.04699171 0.03767937
162 3.210344977 -0.03378537 0.17389674
163 1.235135428 0.25024179 0.41803643
164 0.536420158 0.59511725 0.42585955
165 0.245880606 0.24070618 0.10170830
166 })
167 ]
168%
169% BASIS SET: (12S,6P) -> [2S,1P]
170 fluorine: "STO-6G": [
171 (type: [am = s]
172 {exp coef:0} = {
173 1728.626574000 0.00916360
174 316.941790000 0.04936149
175 88.668891390 0.16853830
176 30.460157310 0.37056280
177 11.828570440 0.41649153
178 4.871658522 0.13033408
179 })
180 (type: [am = p am = s]
181 {exp coef:1 coef:0} = {
182 67.032280910 -0.01325279 0.00375970
183 13.267437770 -0.04699171 0.03767937
184 4.123509771 -0.03378537 0.17389674
185 1.586462839 0.25024179 0.41803643
186 0.689001892 0.59511725 0.42585955
187 0.315819978 0.24070618 0.10170830
188 })
189 ]
190%
191% BASIS SET: (12S,6P) -> [2S,1P]
192 neon: "STO-6G": [
193 (type: [am = s]
194 {exp coef:0} = {
195 2146.955475000 0.00916360
196 393.641936200 0.04936149
197 110.126828300 0.16853830
198 37.831537770 0.37056280
199 14.691093180 0.41649153
200 6.050603466 0.13033408
201 })
202 (type: [am = p am = s]
203 {exp coef:1 coef:0} = {
204 85.504429190 -0.01325279 0.00375970
205 16.923557990 -0.04699171 0.03767937
206 5.259829210 -0.03378537 0.17389674
207 2.023645885 0.25024179 0.41803643
208 0.878870787 0.59511725 0.42585955
209 0.402850785 0.24070618 0.10170830
210 })
211 ]
212%
213% BASIS SET: (18S,12P) -> [3S,2P]
214 sodium: "STO-6G": [
215 (type: [am = s]
216 {exp coef:0} = {
217 2600.756771000 0.00916360
218 476.845907100 0.04936149
219 133.404301000 0.16853830
220 45.827977880 0.37056280
221 17.796344870 0.41649153
222 7.329517596 0.13033408
223 })
224 (type: [am = p am = s]
225 {exp coef:1 coef:0} = {
226 124.842404400 -0.01325279 0.00375970
227 24.709569920 -0.04699171 0.03767937
228 7.679715913 -0.03378537 0.17389674
229 2.954663523 0.25024179 0.41803643
230 1.283212382 0.59511725 0.42585955
231 0.588190122 0.24070618 0.10170830
232 })
233 (type: [am = p am = s]
234 {exp coef:1 coef:0} = {
235 9.433006047 -0.00794313 -0.00713936
236 2.526243756 -0.07100264 -0.01829277
237 0.947368250 -0.17850269 0.07621621
238 0.424059444 0.15106351 0.41450986
239 0.209845408 0.73549148 0.48896215
240 0.108147094 0.27605931 0.10588165
241 })
242 ]
243%
244% BASIS SET: (18S,12P) -> [3S,2P]
245 magnesium: "STO-6G": [
246 (type: [am = s]
247 {exp coef:0} = {
248 2600.756771000 0.00916360
249 476.845907100 0.04936149
250 133.404301000 0.16853830
251 45.827977880 0.37056280
252 17.796344870 0.41649153
253 7.329517596 0.13033408
254 })
255 (type: [am = p am = s]
256 {exp coef:1 coef:0} = {
257 124.842404400 -0.01325279 0.00375970
258 24.709569920 -0.04699171 0.03767937
259 7.679715913 -0.03378537 0.17389674
260 2.954663523 0.25024179 0.41803643
261 1.283212382 0.59511725 0.42585955
262 0.588190122 0.24070618 0.10170830
263 })
264 (type: [am = p am = s]
265 {exp coef:1 coef:0} = {
266 9.433006047 -0.00794313 -0.00713936
267 2.526243756 -0.07100264 -0.01829277
268 0.947368250 -0.17850269 0.07621621
269 0.424059444 0.15106351 0.41450986
270 0.209845408 0.73549148 0.48896215
271 0.108147094 0.27605931 0.10588165
272 })
273 ]
274%
275% BASIS SET: (18S,12P) -> [3S,2P]
276 aluminum: "STO-6G": [
277 (type: [am = s]
278 {exp coef:0} = {
279 3644.586388000 0.00916360
280 668.230924800 0.04936149
281 186.946932100 0.16853830
282 64.221316750 0.37056280
283 24.939016600 0.41649153
284 10.271264260 0.13033408
285 })
286 (type: [am = p am = s]
287 {exp coef:1 coef:0} = {
288 195.964144100 -0.01325279 0.00375970
289 38.786418310 -0.04699171 0.03767937
290 12.054789900 -0.03378537 0.17389674
291 4.637912184 0.25024179 0.41803643
292 2.014248422 0.59511725 0.42585955
293 0.923277426 0.24070618 0.10170830
294 })
295 (type: [am = p am = s]
296 {exp coef:1 coef:0} = {
297 8.901677544 -0.00794313 -0.00713936
298 2.383949209 -0.07100264 -0.01829277
299 0.894006284 -0.17850269 0.07621621
300 0.400173646 0.15106351 0.41450986
301 0.198025544 0.73549148 0.48896215
302 0.102055544 0.27605931 0.10588165
303 })
304 ]
305%
306% BASIS SET: (18S,12P) -> [3S,2P]
307 silicon: "STO-6G": [
308 (type: [am = s]
309 {exp coef:0} = {
310 4229.261737000 0.00916360
311 775.430510000 0.04936149
312 216.937512900 0.16853830
313 74.523890690 0.37056280
314 28.939807550 0.41649153
315 11.919010910 0.13033408
316 })
317 (type: [am = p am = s]
318 {exp coef:1 coef:0} = {
319 240.490484900 -0.01325279 0.00375970
320 47.599343180 -0.04699171 0.03767937
321 14.793840380 -0.03378537 0.17389674
322 5.691723632 0.25024179 0.41803643
323 2.471919452 0.59511725 0.42585955
324 1.133061545 0.24070618 0.10170830
325 })
326 (type: [am = p am = s]
327 {exp coef:1 coef:0} = {
328 9.433006047 -0.00794313 -0.00713936
329 2.526243756 -0.07100264 -0.01829277
330 0.947368251 -0.17850269 0.07621621
331 0.424059444 0.15106351 0.41450986
332 0.209845408 0.73549148 0.48896215
333 0.108147094 0.27605931 0.10588165
334 })
335 ]
336%
337% BASIS SET: (18S,12P) -> [3S,2P]
338 phosphorus: "STO-6G": [
339 (type: [am = s]
340 {exp coef:0} = {
341 4857.412371000 0.00916360
342 890.601241000 0.04936149
343 249.158133100 0.16853830
344 85.592543350 0.37056280
345 33.238089270 0.41649153
346 13.689280690 0.13033408
347 })
348 (type: [am = p am = s]
349 {exp coef:1 coef:0} = {
350 290.664959000 -0.01325279 0.00375970
351 57.530181030 -0.04699171 0.03767937
352 17.880337380 -0.03378537 0.17389674
353 6.879210280 0.25024179 0.41803643
354 2.987645712 0.59511725 0.42585955
355 1.369456623 0.24070618 0.10170830
356 })
357 (type: [am = p am = s]
358 {exp coef:1 coef:0} = {
359 11.119396520 -0.00794313 -0.00713936
360 2.977874272 -0.07100264 -0.01829277
361 1.116734493 -0.17850269 0.07621621
362 0.499870887 0.15106351 0.41450986
363 0.247360628 0.73549148 0.48896215
364 0.127481146 0.27605931 0.10588165
365 })
366 ]
367%
368% BASIS SET: (18S,12P) -> [3S,2P]
369 sulfur: "STO-6G": [
370 (type: [am = s]
371 {exp coef:0} = {
372 5529.038289000 0.00916360
373 1013.743118000 0.04936149
374 283.608792700 0.16853830
375 97.427274710 0.37056280
376 37.833861780 0.41649153
377 15.582073600 0.13033408
378 })
379 (type: [am = p am = s]
380 {exp coef:1 coef:0} = {
381 345.589679100 -0.01325279 0.00375970
382 68.401216550 -0.04699171 0.03767937
383 21.259047120 -0.03378537 0.17389674
384 8.179121699 0.25024179 0.41803643
385 3.552198128 0.59511725 0.42585955
386 1.628232301 0.24070618 0.10170830
387 })
388 (type: [am = p am = s]
389 {exp coef:1 coef:0} = {
390 12.944394420 -0.00794313 -0.00713936
391 3.466625105 -0.07100264 -0.01829277
392 1.300021248 -0.17850269 0.07621621
393 0.581913408 0.15106351 0.41450986
394 0.287959290 0.73549148 0.48896215
395 0.148404298 0.27605931 0.10588165
396 })
397 ]
398%
399% BASIS SET: (18S,12P) -> [3S,2P]
400 chlorine: "STO-6G": [
401 (type: [am = s]
402 {exp coef:0} = {
403 6236.545525000 0.00916360
404 1143.463795000 0.04936149
405 319.899963500 0.16853830
406 109.894271400 0.37056280
407 42.675161410 0.41649153
408 17.575988140 0.13033408
409 })
410 (type: [am = p am = s]
411 {exp coef:1 coef:0} = {
412 403.972966000 -0.01325279 0.00375970
413 79.956792690 -0.04699171 0.03767937
414 24.850511570 -0.03378537 0.17389674
415 9.560887526 0.25024179 0.41803643
416 4.152299968 0.59511725 0.42585955
417 1.903302881 0.24070618 0.10170830
418 })
419 (type: [am = p am = s]
420 {exp coef:1 coef:0} = {
421 13.583528710 -0.00794313 -0.00713936
422 3.637791008 -0.07100264 -0.01829277
423 1.364210281 -0.17850269 0.07621621
424 0.610645599 0.15106351 0.41450986
425 0.302177387 0.73549148 0.48896215
426 0.155731816 0.27605931 0.10588165
427 })
428 ]
429%
430% BASIS SET: (18S,12P) -> [3S,2P]
431 argon: "STO-6G": [
432 (type: [am = s]
433 {exp coef:0} = {
434 6994.673814000 0.00916360
435 1282.465787000 0.04936149
436 358.787711700 0.16853830
437 123.253262400 0.37056280
438 47.862848560 0.41649153
439 19.712564190 0.13033408
440 })
441 (type: [am = p am = s]
442 {exp coef:1 coef:0} = {
443 468.299214800 -0.01325279 0.00375970
444 92.688636090 -0.04699171 0.03767937
445 28.807559010 -0.03378537 0.17389674
446 11.083306310 0.25024179 0.41803643
447 4.813487481 0.59511725 0.42585955
448 2.206373495 0.24070618 0.10170830
449 })
450 (type: [am = p am = s]
451 {exp coef:1 coef:0} = {
452 16.721909070 -0.00794313 -0.00713936
453 4.478277461 -0.07100264 -0.01829277
454 1.679401631 -0.17850269 0.07621621
455 0.751731041 0.15106351 0.41450986
456 0.371993383 0.73549148 0.48896215
457 0.191712575 0.27605931 0.10588165
458 })
459 ]
460%
461% BASIS SET: (24S,18P) -> [4S,3P]
462 potassium: "STO-6G": [
463 (type: [am = s]
464 {exp coef:0} = {
465 8001.321412000 0.00916360
466 1467.033522000 0.04936149
467 410.423112800 0.16853830
468 140.991416300 0.37056280
469 54.751092790 0.41649153
470 22.549523560 0.13033408
471 })
472 (type: [am = p am = s]
473 {exp coef:1 coef:0} = {
474 543.346505100 -0.01325279 0.00375970
475 107.542453400 -0.04699171 0.03767937
476 33.424114350 -0.03378537 0.17389674
477 12.859461550 0.25024179 0.41803643
478 5.584872913 0.59511725 0.42585955
479 2.559955878 0.24070618 0.10170830
480 })
481 (type: [am = p am = s]
482 {exp coef:1 coef:0} = {
483 23.293749630 -0.00794313 -0.00713936
484 6.238275397 -0.07100264 -0.01829277
485 2.339419558 -0.17850269 0.07621621
486 1.047167197 0.15106351 0.41450986
487 0.518189681 0.73549148 0.48896215
488 0.267057110 0.27605931 0.10588165
489 })
490 (type: [am = p am = s]
491 {exp coef:1 coef:0} = {
492 2.791996035 0.00377506 -0.00705207
493 0.898368126 -0.05585965 -0.05259505
494 0.383841840 -0.31929460 -0.03773450
495 0.191408161 -0.02764780 0.38747730
496 0.103313726 0.90491990 0.57916720
497 0.057448480 0.34062580 0.12218170
498 })
499 ]
500%
501% BASIS SET: (24S,18P) -> [4S,3P]
502 calcium: "STO-6G": [
503 (type: [am = s]
504 {exp coef:0} = {
505 8857.157042000 0.00916360
506 1623.950048000 0.04936149
507 454.322702100 0.16853830
508 156.072110000 0.37056280
509 60.607367460 0.41649153
510 24.961460870 0.13033408
511 })
512 (type: [am = p am = s]
513 {exp coef:1 coef:0} = {
514 617.569099900 -0.01325279 0.00375970
515 122.233041900 -0.04699171 0.03767937
516 37.989938320 -0.03378537 0.17389674
517 14.616098600 0.25024179 0.41803643
518 6.347781583 0.59511725 0.42585955
519 2.909652740 0.24070618 0.10170830
520 })
521 (type: [am = p am = s]
522 {exp coef:1 coef:0} = {
523 27.906605090 -0.00794313 -0.00713936
524 7.473639527 -0.07100264 -0.01829277
525 2.802694233 -0.17850269 0.07621621
526 1.254537458 0.15106351 0.41450986
527 0.620806655 0.73549148 0.48896215
528 0.319942364 0.27605931 0.10588165
529 })
530 (type: [am = p am = s]
531 {exp coef:1 coef:0} = {
532 2.525343962 0.00377506 -0.00705207
533 0.812568677 -0.05585965 -0.05259505
534 0.347182682 -0.31929460 -0.03773450
535 0.173127554 -0.02764780 0.38747730
536 0.093446656 0.90491990 0.57916720
537 0.051961812 0.34062580 0.12218170
538 })
539 ]
540%
541% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
542 scandium: "STO-6G": [
543 (type: [am = s]
544 {exp coef:0} = {
545 9765.965612000 0.00916360
546 1790.579105000 0.04936149
547 500.939507300 0.16853830
548 172.086240800 0.37056280
549 66.826123070 0.41649153
550 27.522687850 0.13033408
551 })
552 (type: [am = p am = s]
553 {exp coef:1 coef:0} = {
554 696.541940800 -0.01325279 0.00375970
555 137.863828100 -0.04699171 0.03767937
556 42.847975020 -0.03378537 0.17389674
557 16.485160430 0.25024179 0.41803643
558 7.159516407 0.59511725 0.42585955
559 3.281730201 0.24070618 0.10170830
560 })
561 (type: [am = p am = s]
562 {exp coef:1 coef:0} = {
563 28.135419240 -0.00794313 -0.00713936
564 8.101568293 -0.07100264 -0.01829277
565 3.186549647 -0.17850269 0.07621621
566 1.456361493 0.15106351 0.41450986
567 0.724781612 0.73549148 0.48896215
568 0.372220338 0.27605931 0.10588165
569 })
570 (type: [(am = d puream = 1)]
571 {exp coef:0} = {
572 3.303913712 0.00663343
573 0.951358938 0.05958178
574 0.374193289 0.24019496
575 0.171019051 0.46481147
576 0.085110369 0.34340923
577 0.043709456 0.05389057
578 })
579 (type: [am = p am = s]
580 {exp coef:1 coef:0} = {
581 3.495285760 0.00377506 -0.00705207
582 1.124662528 -0.05585965 -0.05259505
583 0.480529664 -0.31929460 -0.03773450
584 0.239622912 -0.02764780 0.38747730
585 0.129337933 0.90491990 0.57916720
586 0.071919462 0.34062580 0.12218170
587 })
588 ]
589%
590% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
591 titanium: "STO-6G": [
592 (type: [am = s]
593 {exp coef:0} = {
594 10719.150490000 0.00916360
595 1965.344508000 0.04936149
596 549.832569200 0.16853830
597 188.882327200 0.37056280
598 73.348534900 0.41649153
599 30.208977240 0.13033408
600 })
601 (type: [am = p am = s]
602 {exp coef:1 coef:0} = {
603 780.265027700 -0.01325279 0.00375970
604 154.434812000 -0.04699171 0.03767937
605 47.998224460 -0.03378537 0.17389674
606 18.466647020 0.25024179 0.41803643
607 8.020077386 0.59511725 0.42585955
608 3.676188261 0.24070618 0.10170830
609 })
610 (type: [am = p am = s]
611 {exp coef:1 coef:0} = {
612 32.311730000 -0.00794313 -0.00713936
613 9.304133165 -0.07100264 -0.01829277
614 3.659548520 -0.17850269 0.07621621
615 1.672538054 0.15106351 0.41450986
616 0.832365338 0.73549148 0.48896215
617 0.427471258 0.27605931 0.10588165
618 })
619 (type: [(am = d puream = 1)]
620 {exp coef:0} = {
621 9.857130992 0.00663343
622 2.838351873 0.05958178
623 1.116394855 0.24019496
624 0.510230393 0.46481147
625 0.253924323 0.34340923
626 0.130405899 0.05389057
627 })
628 (type: [am = p am = s]
629 {exp coef:1 coef:0} = {
630 3.945849940 0.00377506 -0.00705207
631 1.269638557 -0.05585965 -0.05259505
632 0.542472941 -0.31929460 -0.03773450
633 0.270511803 -0.02764780 0.38747730
634 0.146010401 0.90491990 0.57916720
635 0.081190331 0.34062580 0.12218170
636 })
637 ]
638%
639% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
640 vanadium: "STO-6G": [
641 (type: [am = s]
642 {exp coef:0} = {
643 11727.119580000 0.00916360
644 2150.154537000 0.04936149
645 601.535755600 0.16853830
646 206.643767100 0.37056280
647 80.245821780 0.41649153
648 33.049660870 0.13033408
649 })
650 (type: [am = p am = s]
651 {exp coef:1 coef:0} = {
652 868.738360600 -0.01325279 0.00375970
653 171.945993500 -0.04699171 0.03767937
654 53.440686630 -0.03378537 0.17389674
655 20.560558390 0.25024179 0.41803643
656 8.929464520 0.59511725 0.42585955
657 4.093026920 0.24070618 0.10170830
658 })
659 (type: [am = p am = s]
660 {exp coef:1 coef:0} = {
661 36.776928430 -0.00794313 -0.00713936
662 10.589882980 -0.07100264 -0.01829277
663 4.165266112 -0.17850269 0.07621621
664 1.903668182 0.15106351 0.41450986
665 0.947390947 0.73549148 0.48896215
666 0.486544046 0.27605931 0.10588165
667 })
668 (type: [(am = d puream = 1)]
669 {exp coef:0} = {
670 17.755123070 0.00663343
671 5.112571484 0.05958178
672 2.010902367 0.24019496
673 0.919050728 0.46481147
674 0.457380308 0.34340923
675 0.234893173 0.05389057
676 })
677 (type: [am = p am = s]
678 {exp coef:1 coef:0} = {
679 3.945849940 0.00377506 -0.00705207
680 1.269638557 -0.05585965 -0.05259505
681 0.542472941 -0.31929460 -0.03773450
682 0.270511803 -0.02764780 0.38747730
683 0.146010401 0.90491990 0.57916720
684 0.081190331 0.34062580 0.12218170
685 })
686 ]
687%
688% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
689 chromium: "STO-6G": [
690 (type: [am = s]
691 {exp coef:0} = {
692 12780.375230000 0.00916360
693 2343.267809000 0.04936149
694 655.561889800 0.16853830
695 225.203202300 0.37056280
696 87.452993580 0.41649153
697 36.017972220 0.13033408
698 })
699 (type: [am = p am = s]
700 {exp coef:1 coef:0} = {
701 961.961939700 -0.01325279 0.00375970
702 190.397372700 -0.04699171 0.03767937
703 59.175361530 -0.03378537 0.17389674
704 22.766894530 0.25024179 0.41803643
705 9.887677808 0.59511725 0.42585955
706 4.532246179 0.24070618 0.10170830
707 })
708 (type: [am = p am = s]
709 {exp coef:1 coef:0} = {
710 41.318308000 -0.00794313 -0.00713936
711 11.897569080 -0.07100264 -0.01829277
712 4.679611797 -0.17850269 0.07621621
713 2.138741641 0.15106351 0.41450986
714 1.064379017 0.73549148 0.48896215
715 0.546624680 0.27605931 0.10588165
716 })
717 (type: [(am = d puream = 1)]
718 {exp coef:0} = {
719 25.400543230 0.00663343
720 7.314063241 0.05958178
721 2.876804194 0.24019496
722 1.314797293 0.46481147
723 0.654329922 0.34340923
724 0.336039022 0.05389057
725 })
726 (type: [am = p am = s]
727 {exp coef:1 coef:0} = {
728 4.181372125 0.00377506 -0.00705207
729 1.345421481 -0.05585965 -0.05259505
730 0.574852381 -0.31929460 -0.03773450
731 0.286658269 -0.02764780 0.38747730
732 0.154725554 0.90491990 0.57916720
733 0.086036466 0.34062580 0.12218170
734 })
735 ]
736%
737% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
738 manganese: "STO-6G": [
739 (type: [am = s]
740 {exp coef:0} = {
741 13867.594650000 0.00916360
742 2542.608299000 0.04936149
743 711.330175500 0.16853830
744 244.361113600 0.37056280
745 94.892571160 0.41649153
746 39.082001110 0.13033408
747 })
748 (type: [am = p am = s]
749 {exp coef:1 coef:0} = {
750 1057.846193000 -0.01325279 0.00375970
751 209.375368700 -0.04699171 0.03767937
752 65.073708540 -0.03378537 0.17389674
753 25.036201230 0.25024179 0.41803643
754 10.873239250 0.59511725 0.42585955
755 4.984001099 0.24070618 0.10170830
756 })
757 (type: [am = p am = s]
758 {exp coef:1 coef:0} = {
759 46.124000670 -0.00794313 -0.00713936
760 13.281363900 -0.07100264 -0.01829277
761 5.223892945 -0.17850269 0.07621621
762 2.387496625 0.15106351 0.41450986
763 1.188175917 0.73549148 0.48896215
764 0.610202071 0.27605931 0.10588165
765 })
766 (type: [(am = d puream = 1)]
767 {exp coef:0} = {
768 32.499861950 0.00663343
769 9.358305588 0.05958178
770 3.680855890 0.24019496
771 1.682276246 0.46481147
772 0.837211706 0.34340923
773 0.429960168 0.05389057
774 })
775 (type: [am = p am = s]
776 {exp coef:1 coef:0} = {
777 3.717154485 0.00377506 -0.00705207
778 1.196052239 -0.05585965 -0.05259505
779 0.511032035 -0.31929460 -0.03773450
780 0.254833351 -0.02764780 0.38747730
781 0.137547860 0.90491990 0.57916720
782 0.076484663 0.34062580 0.12218170
783 })
784 ]
785%
786% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
787 iron: "STO-6G": [
788 (type: [am = s]
789 {exp coef:0} = {
790 15010.965990000 0.00916360
791 2752.244183000 0.04936149
792 769.978741200 0.16853830
793 264.508478800 0.37056280
794 102.716382600 0.41649153
795 42.304278730 0.13033408
796 })
797 (type: [am = p am = s]
798 {exp coef:1 coef:0} = {
799 1160.471300000 -0.01325279 0.00375970
800 229.687555800 -0.04699171 0.03767937
801 71.386721150 -0.03378537 0.17389674
802 27.465044720 0.25024179 0.41803643
803 11.928087640 0.59511725 0.42585955
804 5.467515293 0.24070618 0.10170830
805 })
806 (type: [am = p am = s]
807 {exp coef:1 coef:0} = {
808 51.194006440 -0.00794313 -0.00713936
809 14.741267430 -0.07100264 -0.01829277
810 5.798109557 -0.17850269 0.07621621
811 2.649933133 0.15106351 0.41450986
812 1.318781646 0.73549148 0.48896215
813 0.677276219 0.27605931 0.10588165
814 })
815 (type: [(am = d puream = 1)]
816 {exp coef:0} = {
817 38.397757500 0.00663343
818 11.056599230 0.05958178
819 4.348837299 0.24019496
820 1.987566453 0.46481147
821 0.989144265 0.34340923
822 0.507986966 0.05389057
823 })
824 (type: [am = p am = s]
825 {exp coef:1 coef:0} = {
826 3.280243765 0.00377506 -0.00705207
827 1.055469423 -0.05585965 -0.05259505
828 0.450965827 -0.31929460 -0.03773450
829 0.224880487 -0.02764780 0.38747730
830 0.121380619 0.90491990 0.57916720
831 0.067494730 0.34062580 0.12218170
832 })
833 ]
834%
835% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
836 cobalt: "STO-6G": [
837 (type: [am = s]
838 {exp coef:0} = {
839 16150.719390000 0.00916360
840 2961.216722000 0.04936149
841 828.441726900 0.16853830
842 284.592092300 0.37056280
843 110.515437500 0.41649153
844 45.516360200 0.13033408
845 })
846 (type: [am = p am = s]
847 {exp coef:1 coef:0} = {
848 1263.277841000 -0.01325279 0.00375970
849 250.035653200 -0.04699171 0.03767937
850 77.710894650 -0.03378537 0.17389674
851 29.898182230 0.25024179 0.41803643
852 12.984800910 0.59511725 0.42585955
853 5.951884302 0.24070618 0.10170830
854 })
855 (type: [am = p am = s]
856 {exp coef:1 coef:0} = {
857 56.777074510 -0.00794313 -0.00713936
858 16.348906790 -0.07100264 -0.01829277
859 6.430434366 -0.17850269 0.07621621
860 2.938927062 0.15106351 0.41450986
861 1.462604102 0.73549148 0.48896215
862 0.751137975 0.27605931 0.10588165
863 })
864 (type: [(am = d puream = 1)]
865 {exp coef:0} = {
866 45.899826030 0.00663343
867 13.216813020 0.05958178
868 5.198503467 0.24019496
869 2.375892770 0.46481147
870 1.182401073 0.34340923
871 0.607236331 0.05389057
872 })
873 (type: [am = p am = s]
874 {exp coef:1 coef:0} = {
875 3.280243765 0.00377506 -0.00705207
876 1.055469423 -0.05585965 -0.05259505
877 0.450965827 -0.31929460 -0.03773450
878 0.224880487 -0.02764780 0.38747730
879 0.121380619 0.90491990 0.57916720
880 0.067494730 0.34062580 0.12218170
881 })
882 ]
883%
884% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
885 nickel: "STO-6G": [
886 (type: [am = s]
887 {exp coef:0} = {
888 17420.877860000 0.00916360
889 3194.098886000 0.04936149
890 893.593764200 0.16853830
891 306.973575500 0.37056280
892 119.206822300 0.41649153
893 49.095952470 0.13033408
894 })
895 (type: [am = p am = s]
896 {exp coef:1 coef:0} = {
897 1377.587853000 -0.01325279 0.00375970
898 272.660587800 -0.04699171 0.03767937
899 84.742707460 -0.03378537 0.17389674
900 32.603574070 0.25024179 0.41803643
901 14.159754440 0.59511725 0.42585955
902 6.490451468 0.24070618 0.10170830
903 })
904 (type: [am = p am = s]
905 {exp coef:1 coef:0} = {
906 61.866739930 -0.00794313 -0.00713936
907 17.814471300 -0.07100264 -0.01829277
908 7.006877582 -0.17850269 0.07621621
909 3.202381203 0.15106351 0.41450986
910 1.593716273 0.73549148 0.48896215
911 0.818472212 0.27605931 0.10588165
912 })
913 (type: [(am = d puream = 1)]
914 {exp coef:0} = {
915 51.668022490 0.00663343
916 14.877759920 0.05958178
917 5.851795470 0.24019496
918 2.674469420 0.46481147
919 1.330992522 0.34340923
920 0.683547261 0.05389057
921 })
922 (type: [am = p am = s]
923 {exp coef:1 coef:0} = {
924 3.495285760 0.00377506 -0.00705207
925 1.124662528 -0.05585965 -0.05259505
926 0.480529664 -0.31929460 -0.03773450
927 0.239622912 -0.02764780 0.38747730
928 0.129337933 0.90491990 0.57916720
929 0.071919462 0.34062580 0.12218170
930 })
931 ]
932%
933% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
934 copper: "STO-6G": [
935 (type: [am = s]
936 {exp coef:0} = {
937 18686.508130000 0.00916360
938 3426.150811000 0.04936149
939 958.513530500 0.16853830
940 329.275267400 0.37056280
941 127.867221900 0.41649153
942 52.662783260 0.13033408
943 })
944 (type: [am = p am = s]
945 {exp coef:1 coef:0} = {
946 1494.364736000 -0.01325279 0.00375970
947 295.773780400 -0.04699171 0.03767937
948 91.926270510 -0.03378537 0.17389674
949 35.367349700 0.25024179 0.41803643
950 15.360064080 0.59511725 0.42585955
951 7.040641197 0.24070618 0.10170830
952 })
953 (type: [am = p am = s]
954 {exp coef:1 coef:0} = {
955 67.717670760 -0.00794313 -0.00713936
956 19.499241500 -0.07100264 -0.01829277
957 7.669539880 -0.17850269 0.07621621
958 3.505240396 0.15106351 0.41450986
959 1.744438999 0.73549148 0.48896215
960 0.895877685 0.27605931 0.10588165
961 })
962 (type: [(am = d puream = 1)]
963 {exp coef:0} = {
964 57.777532350 0.00663343
965 16.636987710 0.05958178
966 6.543743805 0.24019496
967 2.990713326 0.46481147
968 1.488376365 0.34340923
969 0.764373632 0.05389057
970 })
971 (type: [am = p am = s]
972 {exp coef:1 coef:0} = {
973 3.495285760 0.00377506 -0.00705207
974 1.124662528 -0.05585965 -0.05259505
975 0.480529664 -0.31929460 -0.03773450
976 0.239622912 -0.02764780 0.38747730
977 0.129337933 0.90491990 0.57916720
978 0.071919462 0.34062580 0.12218170
979 })
980 ]
981%
982% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
983 zinc: "STO-6G": [
984 (type: [am = s]
985 {exp coef:0} = {
986 20010.110840000 0.00916360
987 3668.831918000 0.04936149
988 1026.406959000 0.16853830
989 352.598492500 0.37056280
990 136.924312700 0.41649153
991 56.392993420 0.13033408
992 })
993 (type: [am = p am = s]
994 {exp coef:1 coef:0} = {
995 1615.891864000 -0.01325279 0.00375970
996 319.827170700 -0.04699171 0.03767937
997 99.402046280 -0.03378537 0.17389674
998 38.243550100 0.25024179 0.41803643
999 16.609199870 0.59511725 0.42585955
1000 7.613211526 0.24070618 0.10170830
1001 })
1002 (type: [am = p am = s]
1003 {exp coef:1 coef:0} = {
1004 73.549214990 -0.00794313 -0.00713936
1005 21.178429330 -0.07100264 -0.01829277
1006 8.330006498 -0.17850269 0.07621621
1007 3.807096088 0.15106351 0.41450986
1008 1.894662316 0.73549148 0.48896215
1009 0.973026682 0.27605931 0.10588165
1010 })
1011 (type: [(am = d puream = 1)]
1012 {exp coef:0} = {
1013 65.559477870 0.00663343
1014 18.877791820 0.05958178
1015 7.425108164 0.24019496
1016 3.393526794 0.46481147
1017 1.688842936 0.34340923
1018 0.867325657 0.05389057
1019 })
1020 (type: [am = p am = s]
1021 {exp coef:1 coef:0} = {
1022 4.928899060 0.00377506 -0.00705207
1023 1.585949893 -0.05585965 -0.05259505
1024 0.677621909 -0.31929460 -0.03773450
1025 0.337905747 -0.02764780 0.38747730
1026 0.182386694 0.90491990 0.57916720
1027 0.101417679 0.34062580 0.12218170
1028 })
1029 ]
1030%
1031% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1032 gallium: "STO-6G": [
1033 (type: [am = s]
1034 {exp coef:0} = {
1035 21379.000110000 0.00916360
1036 3919.816268000 0.04936149
1037 1096.623335000 0.16853830
1038 376.719712900 0.37056280
1039 146.291288400 0.41649153
1040 60.250831310 0.13033408
1041 })
1042 (type: [am = p am = s]
1043 {exp coef:1 coef:0} = {
1044 1739.490009000 -0.01325279 0.00375970
1045 344.290469300 -0.04699171 0.03767937
1046 107.005221200 -0.03378537 0.17389674
1047 41.168765560 0.25024179 0.41803643
1048 17.879622940 0.59511725 0.42585955
1049 8.195539368 0.24070618 0.10170830
1050 })
1051 (type: [am = p am = s]
1052 {exp coef:1 coef:0} = {
1053 75.546581010 -0.00794313 -0.00713936
1054 21.753569050 -0.07100264 -0.01829277
1055 8.556223350 -0.17850269 0.07621621
1056 3.910484878 0.15106351 0.41450986
1057 1.946115403 0.73549148 0.48896215
1058 0.999451035 0.27605931 0.10588165
1059 })
1060 (type: [(am = d puream = 1)]
1061 {exp coef:0} = {
1062 75.546581010 0.00663343
1063 21.753569050 0.05958178
1064 8.556223350 0.24019496
1065 3.910484878 0.46481147
1066 1.946115403 0.34340923
1067 0.999451035 0.05389057
1068 })
1069 (type: [am = p am = s]
1070 {exp coef:1 coef:0} = {
1071 4.423721040 0.00377506 -0.00705207
1072 1.423401012 -0.05585965 -0.05259505
1073 0.608170356 -0.31929460 -0.03773450
1074 0.303272748 -0.02764780 0.38747730
1075 0.163693321 0.90491990 0.57916720
1076 0.091023070 0.34062580 0.12218170
1077 })
1078 ]
1079%
1080% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1081 germanium: "STO-6G": [
1082 (type: [am = s]
1083 {exp coef:0} = {
1084 22778.664930000 0.00916360
1085 4176.443280000 0.04936149
1086 1168.418325000 0.16853830
1087 401.383229700 0.37056280
1088 155.868853800 0.41649153
1089 64.195401600 0.13033408
1090 })
1091 (type: [am = p am = s]
1092 {exp coef:1 coef:0} = {
1093 1870.418666000 -0.01325279 0.00375970
1094 370.204667500 -0.04699171 0.03767937
1095 115.059334700 -0.03378537 0.17389674
1096 44.267473320 0.25024179 0.41803643
1097 19.225393830 0.59511725 0.42585955
1098 8.812404632 0.24070618 0.10170830
1099 })
1100 (type: [am = p am = s]
1101 {exp coef:1 coef:0} = {
1102 85.018164380 -0.00794313 -0.00713936
1103 24.480902840 -0.07100264 -0.01829277
1104 9.628952013 -0.17850269 0.07621621
1105 4.400758337 0.15106351 0.41450986
1106 2.190107838 0.73549148 0.48896215
1107 1.124756293 0.27605931 0.10588165
1108 })
1109 (type: [(am = d puream = 1)]
1110 {exp coef:0} = {
1111 85.018164380 0.00663343
1112 24.480902840 0.05958178
1113 9.628952013 0.24019496
1114 4.400758337 0.46481147
1115 2.190107838 0.34340923
1116 1.124756293 0.05389057
1117 })
1118 (type: [am = p am = s]
1119 {exp coef:1 coef:0} = {
1120 5.461384000 0.00377506 -0.00705207
1121 1.757285200 -0.05585965 -0.05259505
1122 0.750827600 -0.31929460 -0.03773450
1123 0.374410800 -0.02764780 0.38747730
1124 0.202090520 0.90491990 0.57916720
1125 0.112374160 0.34062580 0.12218170
1126 })
1127 ]
1128%
1129% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1130 arsenic: "STO-6G": [
1131 (type: [am = s]
1132 {exp coef:0} = {
1133 24237.669880000 0.00916360
1134 4443.950241000 0.04936149
1135 1243.257133000 0.16853830
1136 427.092380000 0.37056280
1137 165.852469200 0.41649153
1138 68.307205760 0.13033408
1139 })
1140 (type: [am = p am = s]
1141 {exp coef:1 coef:0} = {
1142 2003.222475000 -0.01325279 0.00375970
1143 396.490007000 -0.04699171 0.03767937
1144 123.228798700 -0.03378537 0.17389674
1145 47.410560570 0.25024179 0.41803643
1146 20.590438760 0.59511725 0.42585955
1147 9.438104600 0.24070618 0.10170830
1148 })
1149 (type: [am = p am = s]
1150 {exp coef:1 coef:0} = {
1151 95.048955630 -0.00794313 -0.00713936
1152 27.369260030 -0.07100264 -0.01829277
1153 10.765015210 -0.17850269 0.07621621
1154 4.919977830 0.15106351 0.41450986
1155 2.448505731 0.73549148 0.48896215
1156 1.257459647 0.27605931 0.10588165
1157 })
1158 (type: [(am = d puream = 1)]
1159 {exp coef:0} = {
1160 95.048955630 0.00663343
1161 27.369260030 0.05958178
1162 10.765015210 0.24019496
1163 4.919977830 0.46481147
1164 2.448505731 0.34340923
1165 1.257459647 0.05389057
1166 })
1167 (type: [am = p am = s]
1168 {exp coef:1 coef:0} = {
1169 6.136411062 0.00377506 -0.00705207
1170 1.974485651 -0.05585965 -0.05259505
1171 0.843629891 -0.31929460 -0.03773450
1172 0.420687975 -0.02764780 0.38747730
1173 0.227068908 0.90491990 0.57916720
1174 0.126263606 0.34062580 0.12218170
1175 })
1176 ]
1177%
1178% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1179 selenium: "STO-6G": [
1180 (type: [am = s]
1181 {exp coef:0} = {
1182 25726.540130000 0.00916360
1183 4716.932971000 0.04936149
1184 1319.627864000 0.16853830
1185 453.327787100 0.37056280
1186 176.040445400 0.41649153
1187 72.503177010 0.13033408
1188 })
1189 (type: [am = p am = s]
1190 {exp coef:1 coef:0} = {
1191 2137.610730000 -0.01325279 0.00375970
1192 423.088949900 -0.04699171 0.03767937
1193 131.495730300 -0.03378537 0.17389674
1194 50.591147130 0.25024179 0.41803643
1195 21.971769680 0.59511725 0.42585955
1196 10.071269620 0.24070618 0.10170830
1197 })
1198 (type: [am = p am = s]
1199 {exp coef:1 coef:0} = {
1200 105.638954800 -0.00794313 -0.00713936
1201 30.418640610 -0.07100264 -0.01829277
1202 11.964412940 -0.17850269 0.07621621
1203 5.468143358 0.15106351 0.41450986
1204 2.721309082 0.73549148 0.48896215
1205 1.397561098 0.27605931 0.10588165
1206 })
1207 (type: [(am = d puream = 1)]
1208 {exp coef:0} = {
1209 105.638954800 0.00663343
1210 30.418640610 0.05958178
1211 11.964412940 0.24019496
1212 5.468143358 0.46481147
1213 2.721309082 0.34340923
1214 1.397561098 0.05389057
1215 })
1216 (type: [am = p am = s]
1217 {exp coef:1 coef:0} = {
1218 6.728971226 0.00377506 -0.00705207
1219 2.165151095 -0.05585965 -0.05259505
1220 0.925094686 -0.31929460 -0.03773450
1221 0.461311547 -0.02764780 0.38747730
1222 0.248995730 0.90491990 0.57916720
1223 0.138456203 0.34062580 0.12218170
1224 })
1225 ]
1226%
1227% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1228 bromine: "STO-6G": [
1229 (type: [am = s]
1230 {exp coef:0} = {
1231 27275.660770000 0.00916360
1232 5000.962544000 0.04936149
1233 1399.089103000 0.16853830
1234 480.624867400 0.37056280
1235 186.640700500 0.41649153
1236 76.868947430 0.13033408
1237 })
1238 (type: [am = p am = s]
1239 {exp coef:1 coef:0} = {
1240 2279.426398000 -0.01325279 0.00375970
1241 451.157971700 -0.04699171 0.03767937
1242 140.219561300 -0.03378537 0.17389674
1243 53.947519390 0.25024179 0.41803643
1244 23.429444440 0.59511725 0.42585955
1245 10.739428620 0.24070618 0.10170830
1246 })
1247 (type: [am = p am = s]
1248 {exp coef:1 coef:0} = {
1249 116.788161800 -0.00794313 -0.00713936
1250 33.629044590 -0.07100264 -0.01829277
1251 13.227145200 -0.17850269 0.07621621
1252 6.045254920 0.15106351 0.41450986
1253 3.008517890 0.73549148 0.48896215
1254 1.545060645 0.27605931 0.10588165
1255 })
1256 (type: [(am = d puream = 1)]
1257 {exp coef:0} = {
1258 116.788161800 0.00663343
1259 33.629044590 0.05958178
1260 13.227145200 0.24019496
1261 6.045254920 0.46481147
1262 3.008517890 0.34340923
1263 1.545060645 0.05389057
1264 })
1265 (type: [am = p am = s]
1266 {exp coef:1 coef:0} = {
1267 7.733865882 0.00377506 -0.00705207
1268 2.488491572 -0.05585965 -0.05259505
1269 1.063246964 -0.31929460 -0.03773450
1270 0.530203134 -0.02764780 0.38747730
1271 0.286180385 0.90491990 0.57916720
1272 0.159133048 0.34062580 0.12218170
1273 })
1274 ]
1275%
1276% BASIS SET: (24S,18P,6D) -> [4S,3P,1D]
1277 krypton: "STO-6G": [
1278 (type: [am = s]
1279 {exp coef:0} = {
1280 28853.736440000 0.00916360
1281 5290.300991000 0.04936149
1282 1480.035573000 0.16853830
1283 508.432164700 0.37056280
1284 197.439087800 0.41649153
1285 81.316319640 0.13033408
1286 })
1287 (type: [am = p am = s]
1288 {exp coef:1 coef:0} = {
1289 2425.796448000 -0.01325279 0.00375970
1290 480.128424400 -0.04699171 0.03767937
1291 149.223556400 -0.03378537 0.17389674
1292 57.411680850 0.25024179 0.41803643
1293 24.933932120 0.59511725 0.42585955
1294 11.429045400 0.24070618 0.10170830
1295 })
1296 (type: [am = p am = s]
1297 {exp coef:1 coef:0} = {
1298 128.496576600 -0.00794313 -0.00713936
1299 37.000471970 -0.07100264 -0.01829277
1300 14.553212000 -0.17850269 0.07621621
1301 6.651312517 0.15106351 0.41450986
1302 3.310132155 0.73549148 0.48896215
1303 1.699958288 0.27605931 0.10588165
1304 })
1305 (type: [(am = d puream = 1)]
1306 {exp coef:0} = {
1307 128.496576600 0.00663343
1308 37.000471970 0.05958178
1309 14.553212000 0.24019496
1310 6.651312517 0.46481147
1311 3.310132155 0.34340923
1312 1.699958288 0.05389057
1313 })
1314 (type: [am = p am = s]
1315 {exp coef:1 coef:0} = {
1316 8.808666254 0.00377506 -0.00705207
1317 2.834325299 -0.05585965 -0.05259505
1318 1.211009836 -0.31929460 -0.03773450
1319 0.603887179 -0.02764780 0.38747730
1320 0.325951800 0.90491990 0.57916720
1321 0.181248283 0.34062580 0.12218170
1322 })
1323 ]
1324)
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