source: ThirdParty/mpqc_open/lib/basis/6-31gS.kv@ 7516f6

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 7516f6 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: 38.3 KB
RevLine 
[0b990d]1%BASIS "6-31G*" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
6%Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
7% Pople, J. Chem. Phys. 62, 2921 (1975).
8%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
9% D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
10%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
11% 109, 1223 (1998)
12%**
13% Note: He and Ne are unpublished basis sets taken from the Gaussian
14% program
15%Elements References
16%-------- ----------
17%Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
18%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
19% DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
20%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
21% 109, 1223 (1998)
22%**
23% Note: He and Ne are unpublished basis sets taken from Gaussian.
24%
25%
26% BASIS SET: (4s) -> [2s]
27 hydrogen: "6-31G*": [
28 (type: [am = s]
29 {exp coef:0} = {
30 18.731137000 0.03349460
31 2.825393700 0.23472695
32 0.640121700 0.81375733
33 })
34 (type: [am = s]
35 {exp coef:0} = {
36 0.161277800 1.00000000
37 })
38 ]
39%
40% BASIS SET: (4s) -> [2s]
41 helium: "6-31G*": [
42 (type: [am = s]
43 {exp coef:0} = {
44 38.421634000 0.02376600
45 5.778030000 0.15467900
46 1.241774000 0.46963000
47 })
48 (type: [am = s]
49 {exp coef:0} = {
50 0.297964000 1.00000000
51 })
52 ]
53%
54% BASIS SET: (10s,4p) -> [3s,2p]
55 lithium: "6-31G*": [
56 (type: [am = s]
57 {exp coef:0} = {
58 642.418920000 0.00214260
59 96.798515000 0.01620890
60 22.091121000 0.07731560
61 6.201070300 0.24578600
62 1.935117700 0.47018900
63 0.636735800 0.34547080
64 })
65 (type: [am = p am = s]
66 {exp coef:1 coef:0} = {
67 2.324918400 -0.03509170 0.00894150
68 0.632430600 -0.19123280 0.14100950
69 0.079053400 1.08398780 0.94536370
70 })
71 (type: [am = p am = s]
72 {exp coef:1 coef:0} = {
73 0.035962000 1.00000000 1.00000000
74 })
75% AUGMENTING FUNCTIONS: (1d)
76 (type: [am = d]
77 {exp coef:0} = {
78 0.20000000 1.00000000
79 })
80 ]
81%
82% BASIS SET: (10s,4p) -> [3s,2p]
83 beryllium: "6-31G*": [
84 (type: [am = s]
85 {exp coef:0} = {
86 1264.585700000 0.00194480
87 189.936810000 0.01483510
88 43.159089000 0.07209060
89 12.098663000 0.23715420
90 3.806323200 0.46919870
91 1.272890300 0.35652020
92 })
93 (type: [am = p am = s]
94 {exp coef:1 coef:0} = {
95 3.196463100 -0.11264870 0.05598020
96 0.747813300 -0.22950640 0.26155060
97 0.219966300 1.18691670 0.79397230
98 })
99 (type: [am = p am = s]
100 {exp coef:1 coef:0} = {
101 0.082309900 1.00000000 1.00000000
102 })
103% AUGMENTING FUNCTIONS: (1d)
104 (type: [am = d]
105 {exp coef:0} = {
106 0.40000000 1.00000000
107 })
108 ]
109%
110% BASIS SET: (10s,4p) -> [3s,2p]
111 boron: "6-31G*": [
112 (type: [am = s]
113 {exp coef:0} = {
114 2068.882300000 0.00186630
115 310.649570000 0.01425150
116 70.683033000 0.06955160
117 19.861080000 0.23257290
118 6.299304800 0.46707870
119 2.127027000 0.36343140
120 })
121 (type: [am = p am = s]
122 {exp coef:1 coef:0} = {
123 4.727971000 -0.13039380 0.07459760
124 1.190337700 -0.13078890 0.30784670
125 0.359411700 1.13094440 0.74345680
126 })
127 (type: [am = p am = s]
128 {exp coef:1 coef:0} = {
129 0.126751200 1.00000000 1.00000000
130 })
131% AUGMENTING FUNCTIONS: (1d)
132 (type: [am = d]
133 {exp coef:0} = {
134 0.60000000 1.00000000
135 })
136 ]
137%
138% BASIS SET: (10s,4p) -> [3s,2p]
139 carbon: "6-31G*": [
140 (type: [am = s]
141 {exp coef:0} = {
142 3047.524900000 0.00183470
143 457.369510000 0.01403730
144 103.948690000 0.06884260
145 29.210155000 0.23218440
146 9.286663000 0.46794130
147 3.163927000 0.36231200
148 })
149 (type: [am = p am = s]
150 {exp coef:1 coef:0} = {
151 7.868272400 -0.11933240 0.06899910
152 1.881288500 -0.16085420 0.31642400
153 0.544249300 1.14345640 0.74430830
154 })
155 (type: [am = p am = s]
156 {exp coef:1 coef:0} = {
157 0.168714400 1.00000000 1.00000000
158 })
159 (type: [am = d]
160 {exp coef:0} = {
161 0.80000000 1.00000000
162 })
163 ]
164%
165% BASIS SET: (10s,4p) -> [3s,2p]
166 nitrogen: "6-31G*": [
167 (type: [am = s]
168 {exp coef:0} = {
169 4173.511000000 0.00183480
170 627.457900000 0.01399500
171 142.902100000 0.06858700
172 40.234330000 0.23224100
173 12.820210000 0.46907000
174 4.390437000 0.36045500
175 })
176 (type: [am = p am = s]
177 {exp coef:1 coef:0} = {
178 11.626358000 -0.11496100 0.06758000
179 2.716280000 -0.16911800 0.32390700
180 0.772218000 1.14585200 0.74089500
181 })
182 (type: [am = p am = s]
183 {exp coef:1 coef:0} = {
184 0.212031300 1.00000000 1.00000000
185 })
186% AUGMENTING FUNCTIONS: (1d)
187 (type: [am = d]
188 {exp coef:0} = {
189 0.80000000 1.00000000
190 })
191 ]
192%
193% BASIS SET: (10s,4p) -> [3s,2p]
194 oxygen: "6-31G*": [
195 (type: [am = s]
196 {exp coef:0} = {
197 5484.671700000 0.00183110
198 825.234950000 0.01395010
199 188.046960000 0.06844510
200 52.964500000 0.23271430
201 16.897570000 0.47019300
202 5.799635300 0.35852090
203 })
204 (type: [am = p am = s]
205 {exp coef:1 coef:0} = {
206 15.539616000 -0.11077750 0.07087430
207 3.599933600 -0.14802630 0.33975280
208 1.013761800 1.13076700 0.72715860
209 })
210 (type: [am = p am = s]
211 {exp coef:1 coef:0} = {
212 0.270005800 1.00000000 1.00000000
213 })
214 (type: [am = d]
215 {exp coef:0} = {
216 0.80000000 1.00000000
217 })
218 ]
219%
220% BASIS SET: (10s,4p) -> [3s,2p]
221 fluorine: "6-31G*": [
222 (type: [am = s]
223 {exp coef:0} = {
224 7001.713090000 0.00181962
225 1051.366090000 0.01391608
226 239.285690000 0.06840532
227 67.397445300 0.23318576
228 21.519957300 0.47126744
229 7.403101300 0.35661855
230 })
231 (type: [am = p am = s]
232 {exp coef:1 coef:0} = {
233 20.847952800 -0.10850698 0.07162872
234 4.808308340 -0.14645166 0.34591210
235 1.344069860 1.12868858 0.72246996
236 })
237 (type: [am = p am = s]
238 {exp coef:1 coef:0} = {
239 0.358151393 1.00000000 1.00000000
240 })
241 (type: [am = d]
242 {exp coef:0} = {
243 0.80000000 1.00000000
244 })
245 ]
246%
247% BASIS SET: (10s,4p) -> [3s,2p]
248 neon: "6-31G*": [
249 (type: [am = s]
250 {exp coef:0} = {
251 8425.851530000 0.00188435
252 1268.519400000 0.01433690
253 289.621414000 0.07010962
254 81.859004000 0.23737327
255 26.251507900 0.47300713
256 9.094720510 0.34840124
257 })
258 (type: [am = p am = s]
259 {exp coef:1 coef:0} = {
260 26.532131000 -0.10711829 0.07190959
261 6.101755010 -0.14616382 0.34951337
262 1.696271530 1.12777350 0.71994051
263 })
264 (type: [am = p am = s]
265 {exp coef:1 coef:0} = {
266 0.445818700 1.00000000 1.00000000
267 })
268% AUGMENTING FUNCTIONS: (1d)
269 (type: [am = d]
270 {exp coef:0} = {
271 0.80000000 1.00000000
272 })
273 ]
274%
275% BASIS SET: (16s,10p) -> [4s,3p]
276 sodium: "6-31G*": [
277 (type: [am = s]
278 {exp coef:0} = {
279 9993.200000000 0.00193770
280 1499.890000000 0.01480700
281 341.951000000 0.07270600
282 94.679700000 0.25262900
283 29.734500000 0.49324200
284 10.006300000 0.31316900
285 })
286 (type: [am = p am = s]
287 {exp coef:1 coef:0} = {
288 150.963000000 -0.00354210 0.00500170
289 35.587800000 -0.04395900 0.03551100
290 11.168300000 -0.10975210 0.14282500
291 3.902010000 0.18739800 0.33862000
292 1.381770000 0.64669900 0.45157900
293 0.466382000 0.30605800 0.27327100
294 })
295 (type: [am = p am = s]
296 {exp coef:1 coef:0} = {
297 0.497966000 -0.24850300 -0.02302300
298 0.084353000 -0.13170400 0.95035900
299 0.066635000 1.23352000 0.05985800
300 })
301 (type: [am = p am = s]
302 {exp coef:1 coef:0} = {
303 0.025954400 1.00000000 1.00000000
304 })
305% AUGMENTING FUNCTIONS: (1d)
306 (type: [am = d]
307 {exp coef:0} = {
308 0.17500000 1.00000000
309 })
310 ]
311%
312% BASIS SET: (16s,10p) -> [4s,3p]
313 magnesium: "6-31G*": [
314 (type: [am = s]
315 {exp coef:0} = {
316 11722.800000000 0.00197780
317 1759.930000000 0.01511400
318 400.846000000 0.07391100
319 112.807000000 0.24919100
320 35.999700000 0.48792800
321 12.182800000 0.31966200
322 })
323 (type: [am = p am = s]
324 {exp coef:1 coef:0} = {
325 189.180000000 -0.00323720 0.00492810
326 45.211900000 -0.04100800 0.03498900
327 14.356300000 -0.11260000 0.14072500
328 5.138860000 0.14863300 0.33364200
329 1.906520000 0.61649700 0.44494000
330 0.705887000 0.36482900 0.26925400
331 })
332 (type: [am = p am = s]
333 {exp coef:1 coef:0} = {
334 0.929340000 -0.21229000 -0.02241900
335 0.269035000 -0.10798500 0.19227000
336 0.117379000 1.17584000 0.84618100
337 })
338 (type: [am = p am = s]
339 {exp coef:1 coef:0} = {
340 0.042106100 1.00000000 1.00000000
341 })
342% AUGMENTING FUNCTIONS: (1d)
343 (type: [am = d]
344 {exp coef:0} = {
345 0.17500000 1.00000000
346 })
347 ]
348%
349% BASIS SET: (16s,10p) -> [4s,3p]
350 aluminum: "6-31G*": [
351 (type: [am = s]
352 {exp coef:0} = {
353 13983.100000000 0.00194267
354 2098.750000000 0.01485990
355 477.705000000 0.07284940
356 134.360000000 0.24683000
357 42.870900000 0.48725800
358 14.518900000 0.32349600
359 })
360 (type: [am = p am = s]
361 {exp coef:1 coef:0} = {
362 239.668000000 -0.00292619 0.00460285
363 57.441900000 -0.03740800 0.03319900
364 18.285900000 -0.11448700 0.13628200
365 6.599140000 0.11563500 0.33047600
366 2.490490000 0.61259500 0.44914600
367 0.944540000 0.39379900 0.26570400
368 })
369 (type: [am = p am = s]
370 {exp coef:1 coef:0} = {
371 1.277900000 -0.22760600 -0.01751300
372 0.397590000 0.00144583 0.24453300
373 0.160095000 1.09279000 0.80493400
374 })
375 (type: [am = p am = s]
376 {exp coef:1 coef:0} = {
377 0.055657700 1.00000000 1.00000000
378 })
379% AUGMENTING FUNCTIONS: (1d)
380 (type: [am = d]
381 {exp coef:0} = {
382 0.32500000 1.00000000
383 })
384 ]
385%
386% BASIS SET: (16s,10p) -> [4s,3p]
387 silicon: "6-31G*": [
388 (type: [am = s]
389 {exp coef:0} = {
390 16115.900000000 0.00195948
391 2425.580000000 0.01492880
392 553.867000000 0.07284780
393 156.340000000 0.24613000
394 50.068300000 0.48591400
395 17.017800000 0.32500200
396 })
397 (type: [am = p am = s]
398 {exp coef:1 coef:0} = {
399 292.718000000 -0.00278094 0.00443826
400 69.873100000 -0.03571460 0.03266790
401 22.336300000 -0.11498500 0.13472100
402 8.150390000 0.09356340 0.32867800
403 3.134580000 0.60301700 0.44964000
404 1.225430000 0.41895900 0.26137200
405 })
406 (type: [am = p am = s]
407 {exp coef:1 coef:0} = {
408 1.727380000 -0.24463000 -0.01779510
409 0.572922000 0.00431572 0.25353900
410 0.222192000 1.09818000 0.80066900
411 })
412 (type: [am = p am = s]
413 {exp coef:1 coef:0} = {
414 0.077836900 1.00000000 1.00000000
415 })
416% AUGMENTING FUNCTIONS: (1d)
417 (type: [am = d]
418 {exp coef:0} = {
419 0.45000000 1.00000000
420 })
421 ]
422%
423% BASIS SET: (16s,10p) -> [4s,3p]
424 phosphorus: "6-31G*": [
425 (type: [am = s]
426 {exp coef:0} = {
427 19413.300000000 0.00185160
428 2909.420000000 0.01420620
429 661.364000000 0.06999950
430 185.759000000 0.24007900
431 59.194300000 0.48476200
432 20.031000000 0.33520000
433 })
434 (type: [am = p am = s]
435 {exp coef:1 coef:0} = {
436 339.478000000 -0.00278217 0.00456462
437 81.010100000 -0.03604990 0.03369360
438 25.878000000 -0.11663100 0.13975500
439 9.452210000 0.09683280 0.33936200
440 3.665660000 0.61441800 0.45092100
441 1.467460000 0.40379800 0.23858600
442 })
443 (type: [am = p am = s]
444 {exp coef:1 coef:0} = {
445 2.156230000 -0.25292300 -0.01776530
446 0.748997000 0.03285170 0.27405800
447 0.283145000 1.08125000 0.78542100
448 })
449 (type: [am = p am = s]
450 {exp coef:1 coef:0} = {
451 0.099831700 1.00000000 1.00000000
452 })
453% AUGMENTING FUNCTIONS: (1d)
454 (type: [am = d]
455 {exp coef:0} = {
456 0.55000000 1.00000000
457 })
458 ]
459%
460% BASIS SET: (16s,10p) -> [4s,3p]
461 sulfur: "6-31G*": [
462 (type: [am = s]
463 {exp coef:0} = {
464 21917.100000000 0.00186900
465 3301.490000000 0.01423000
466 754.146000000 0.06969600
467 212.711000000 0.23848700
468 67.989600000 0.48330700
469 23.051500000 0.33807400
470 })
471 (type: [am = p am = s]
472 {exp coef:1 coef:0} = {
473 423.735000000 -0.00237670 0.00406100
474 100.710000000 -0.03169300 0.03068100
475 32.159900000 -0.11331700 0.13045200
476 11.807900000 0.05609000 0.32720500
477 4.631100000 0.59225500 0.45285100
478 1.870250000 0.45500600 0.25604200
479 })
480 (type: [am = p am = s]
481 {exp coef:1 coef:0} = {
482 2.615840000 -0.25037400 -0.01451100
483 0.922167000 0.06695700 0.31026300
484 0.341287000 1.05451000 0.75448300
485 })
486 (type: [am = p am = s]
487 {exp coef:1 coef:0} = {
488 0.117167000 1.00000000 1.00000000
489 })
490% AUGMENTING FUNCTIONS: (1d)
491 (type: [am = d]
492 {exp coef:0} = {
493 0.65000000 1.00000000
494 })
495 ]
496%
497% BASIS SET: (16s,10p) -> [4s,3p]
498 chlorine: "6-31G*": [
499 (type: [am = s]
500 {exp coef:0} = {
501 25180.100000000 0.00183300
502 3780.350000000 0.01403400
503 860.474000000 0.06909700
504 242.145000000 0.23745200
505 77.334900000 0.48303400
506 26.247000000 0.33985600
507 })
508 (type: [am = p am = s]
509 {exp coef:1 coef:0} = {
510 491.765000000 -0.00229740 0.00398940
511 116.984000000 -0.03071400 0.03031800
512 37.415300000 -0.11252800 0.12988000
513 13.783400000 0.04501600 0.32795100
514 5.452150000 0.58935300 0.45352700
515 2.225880000 0.46520600 0.25215400
516 })
517 (type: [am = p am = s]
518 {exp coef:1 coef:0} = {
519 3.186490000 -0.25183000 -0.01429900
520 1.144270000 0.06158900 0.32357200
521 0.420377000 1.06018000 0.74350700
522 })
523 (type: [am = p am = s]
524 {exp coef:1 coef:0} = {
525 0.142657000 1.00000000 1.00000000
526 })
527% AUGMENTING FUNCTIONS: (1d)
528 (type: [am = d]
529 {exp coef:0} = {
530 0.75000000 1.00000000
531 })
532 ]
533%
534% BASIS SET: (16s,10p) -> [4s,3p]
535 argon: "6-31G*": [
536 (type: [am = s]
537 {exp coef:0} = {
538 28348.300000000 0.00182526
539 4257.620000000 0.01396860
540 969.857000000 0.06870730
541 273.263000000 0.23620400
542 87.369500000 0.48221400
543 29.686700000 0.34204300
544 })
545 (type: [am = p am = s]
546 {exp coef:1 coef:0} = {
547 575.891000000 -0.00215972 0.00380665
548 136.816000000 -0.02907750 0.02923050
549 43.809800000 -0.11082700 0.12646700
550 16.209400000 0.02769990 0.32351000
551 6.460840000 0.57761300 0.45489600
552 2.651140000 0.48868800 0.25663000
553 })
554 (type: [am = p am = s]
555 {exp coef:1 coef:0} = {
556 3.860280000 -0.25559200 -0.01591970
557 1.413730000 0.03780660 0.32464600
558 0.516646000 1.08056000 0.74399000
559 })
560 (type: [am = p am = s]
561 {exp coef:1 coef:0} = {
562 0.173888000 1.00000000 1.00000000
563 })
564% AUGMENTING FUNCTIONS: (1d)
565 (type: [am = d]
566 {exp coef:0} = {
567 0.85000000 1.00000000
568 })
569 ]
570%
571% BASIS SET: (22s,16p) -> [5s,4p]
572 potassium: "6-31G*": [
573 (type: [am = s]
574 {exp coef:0} = {
575 31594.420000000 0.00182801
576 4744.330000000 0.01399403
577 1080.419000000 0.06887129
578 304.233800000 0.23697600
579 97.245860000 0.48290400
580 33.024950000 0.34047950
581 })
582 (type: [am = p am = s]
583 {exp coef:1 coef:0} = {
584 622.762500000 -0.00250298 0.00409464
585 147.883900000 -0.03315550 0.03145199
586 47.327350000 -0.12263870 0.13515580
587 17.514950000 0.05353643 0.33905000
588 6.922722000 0.61938600 0.46294550
589 2.768277000 0.43458780 0.22426380
590 })
591 (type: [am = p am = s]
592 {exp coef:1 coef:0} = {
593 11.848020000 0.01277689 -0.01221377
594 4.079211000 0.20987670 -0.00690054
595 1.763481000 -0.00309527 0.20074660
596 0.788927000 -0.55938840 0.42813320
597 0.350387000 -0.51347600 0.39701560
598 0.146344000 -0.06598035 0.11047180
599 })
600 (type: [am = p am = s]
601 {exp coef:1 coef:0} = {
602 0.716801000 -0.05237772 0.03164300
603 0.233741000 -0.27985030 -0.04046160
604 0.038675000 1.14154700 1.01202900
605 })
606 (type: [am = p am = s]
607 {exp coef:1 coef:0} = {
608 0.016521000 1.00000000 1.00000000
609 })
610% AUGMENTING FUNCTIONS: (1d)
611 (type: [am = d]
612 {exp coef:0} = {
613 0.20000000 1.00000000
614 })
615 ]
616%
617% BASIS SET: (22s,16p) -> [5s,4p]
618 calcium: "6-31G*": [
619 (type: [am = s]
620 {exp coef:0} = {
621 35264.860000000 0.00181350
622 5295.503000000 0.01388493
623 1206.020000000 0.06836162
624 339.683900000 0.23561880
625 108.626400000 0.48206390
626 36.921030000 0.34298190
627 })
628 (type: [am = p am = s]
629 {exp coef:1 coef:0} = {
630 706.309600000 0.00244823 0.00402037
631 167.818700000 0.03241504 0.03100601
632 53.825580000 0.12262190 0.13372790
633 20.016380000 -0.04316965 0.33679830
634 7.970279000 -0.61269950 0.46312810
635 3.212059000 -0.44875400 0.22575320
636 })
637 (type: [am = p am = s]
638 {exp coef:1 coef:0} = {
639 14.195180000 0.01084500 -0.01289621
640 4.880828000 0.20883330 -0.01025198
641 2.160390000 0.03150338 0.19597810
642 0.987899000 -0.55265180 0.43579330
643 0.449517000 -0.54379970 0.39964520
644 0.187387000 -0.06669342 0.09713636
645 })
646 (type: [am = p am = s]
647 {exp coef:1 coef:0} = {
648 1.032271000 -0.04439720 -0.42986210
649 0.381171000 -0.32845630 0.00693583
650 0.065131000 1.16301000 0.97059330
651 })
652 (type: [am = p am = s]
653 {exp coef:1 coef:0} = {
654 0.026010000 1.00000000 1.00000000
655 })
656% AUGMENTING FUNCTIONS: (1d)
657 (type: [am = d]
658 {exp coef:0} = {
659 0.20000000 1.00000000
660 })
661 ]
662%
663% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
664 scandium: "6-31G*": [
665 (type: [am = s]
666 {exp coef:0} = {
667 39088.980000000 0.00180326
668 5869.792000000 0.01380769
669 1336.910000000 0.06800396
670 376.603100000 0.23470990
671 120.467900000 0.48156900
672 40.980320000 0.34456520
673 })
674 (type: [am = p am = s]
675 {exp coef:1 coef:0} = {
676 786.285200000 0.00245186 0.00403953
677 186.887000000 0.03259579 0.03122570
678 60.009350000 0.12382420 0.13498330
679 22.258830000 -0.04359890 0.34247930
680 8.885149000 -0.61771810 0.46231130
681 3.609211000 -0.44328230 0.21775240
682 })
683 (type: [am = p am = s]
684 {exp coef:1 coef:0} = {
685 29.843550000 -0.00258630 -0.00609665
686 9.542383000 0.07188424 -0.02628884
687 4.056790000 0.25032600 0.05091001
688 1.704703000 -0.29910030 0.37980970
689 0.706234000 -0.74468180 0.51708830
690 0.279536000 -0.17997760 0.18297720
691 })
692 (type: [am = p am = s]
693 {exp coef:1 coef:0} = {
694 1.065609000 0.06482978 -0.29384400
695 0.425933000 0.32537560 0.09235323
696 0.076320000 -1.17080600 0.98479300
697 })
698 (type: [am = p am = s]
699 {exp coef:1 coef:0} = {
700 0.029594000 1.00000000 1.00000000
701 })
702 (type: [am = d]
703 {exp coef:0} = {
704 11.147010000 0.08747672
705 2.821043000 0.37956350
706 0.819620000 0.71803930
707 })
708 (type: [am = d]
709 {exp coef:0} = {
710 0.221468000 1.00000000
711 })
712% AUGMENTING FUNCTIONS: (1f)
713 (type: [(am = f puream = 1)]
714 {exp coef:0} = {
715 0.80000000 1.00000000
716 })
717 ]
718%
719% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
720 titanium: "6-31G*": [
721 (type: [am = s]
722 {exp coef:0} = {
723 43152.950000000 0.00179187
724 6479.571000000 0.01372392
725 1475.675000000 0.06762830
726 415.699100000 0.23376420
727 133.000600000 0.48106960
728 45.272220000 0.34622800
729 })
730 (type: [am = p am = s]
731 {exp coef:1 coef:0} = {
732 874.682600000 0.00243101 0.00401768
733 207.978500000 0.03233027 0.03113966
734 66.879180000 0.12425200 0.13490770
735 24.873470000 -0.03903905 0.34316720
736 9.968441000 -0.61717890 0.46257600
737 4.063826000 -0.44730970 0.21546030
738 })
739 (type: [am = p am = s]
740 {exp coef:1 coef:0} = {
741 33.643630000 -0.00294036 -0.00631162
742 10.875650000 0.07163103 -0.02697638
743 4.628225000 0.25289150 0.05316847
744 1.950126000 -0.29664010 0.38455490
745 0.809452000 -0.74322150 0.51276620
746 0.320474000 -0.18535200 0.18111350
747 })
748 (type: [am = p am = s]
749 {exp coef:1 coef:0} = {
750 1.224148000 0.06351465 -0.21120700
751 0.484263000 0.31514040 0.07771998
752 0.084096000 -1.16259500 0.98982140
753 })
754 (type: [am = p am = s]
755 {exp coef:1 coef:0} = {
756 0.032036000 1.00000000 1.00000000
757 })
758 (type: [am = d]
759 {exp coef:0} = {
760 13.690850000 0.08589418
761 3.513154000 0.37846710
762 1.040434000 0.71612390
763 })
764 (type: [am = d]
765 {exp coef:0} = {
766 0.286962000 1.00000000
767 })
768% AUGMENTING FUNCTIONS: (1f)
769 (type: [(am = f puream = 1)]
770 {exp coef:0} = {
771 0.80000000 1.00000000
772 })
773 ]
774%
775% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
776 vanadium: "6-31G*": [
777 (type: [am = s]
778 {exp coef:0} = {
779 47354.330000000 0.00178451
780 7110.787000000 0.01366754
781 1619.591000000 0.06736122
782 456.337900000 0.23305520
783 146.060600000 0.48063160
784 49.757910000 0.34748020
785 })
786 (type: [am = p am = s]
787 {exp coef:1 coef:0} = {
788 968.148400000 0.00241060 0.00399500
789 230.282100000 0.03207243 0.03104061
790 74.145910000 0.12459420 0.13477470
791 27.641070000 -0.03482177 0.34372790
792 11.114750000 -0.61673740 0.46287590
793 4.543113000 -0.45098440 0.21355470
794 })
795 (type: [am = p am = s]
796 {exp coef:1 coef:0} = {
797 37.640500000 -0.00323320 -0.00649406
798 12.282380000 0.07130744 -0.02753453
799 5.233366000 0.25438200 0.05516284
800 2.208950000 -0.29338870 0.38796720
801 0.917880000 -0.74156950 0.50902580
802 0.363412000 -0.19094100 0.18038400
803 })
804 (type: [am = p am = s]
805 {exp coef:1 coef:0} = {
806 1.392781000 0.06139703 -0.18912650
807 0.543913000 0.30611300 0.08005453
808 0.091476000 -1.15489000 0.98773990
809 })
810 (type: [am = p am = s]
811 {exp coef:1 coef:0} = {
812 0.034312000 1.00000000 1.00000000
813 })
814 (type: [am = d]
815 {exp coef:0} = {
816 16.050250000 0.08599899
817 4.160063000 0.38029960
818 1.243265000 0.71276590
819 })
820 (type: [am = d]
821 {exp coef:0} = {
822 0.344277000 1.00000000
823 })
824% AUGMENTING FUNCTIONS: (1f)
825 (type: [(am = f puream = 1)]
826 {exp coef:0} = {
827 0.80000000 1.00000000
828 })
829 ]
830%
831% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
832 chromium: "6-31G*": [
833 (type: [am = s]
834 {exp coef:0} = {
835 51789.810000000 0.00177618
836 7776.849000000 0.01360476
837 1771.385000000 0.06706925
838 499.158800000 0.23231040
839 159.798200000 0.48024100
840 54.470210000 0.34876530
841 })
842 (type: [am = p am = s]
843 {exp coef:1 coef:0} = {
844 1064.328000000 0.00239967 0.00398700
845 253.213800000 0.03194886 0.03104662
846 81.609240000 0.12508680 0.13505180
847 30.481930000 -0.03221866 0.34488650
848 12.294390000 -0.61722840 0.46285710
849 5.037722000 -0.45259360 0.21104260
850 })
851 (type: [am = p am = s]
852 {exp coef:1 coef:0} = {
853 41.562910000 -0.00345422 -0.00672250
854 13.676270000 0.07218428 -0.02806471
855 5.844390000 0.25448200 0.05820028
856 2.471609000 -0.29345340 0.39169880
857 1.028308000 -0.73854550 0.50478230
858 0.407250000 -0.19471570 0.17902900
859 })
860 (type: [am = p am = s]
861 {exp coef:1 coef:0} = {
862 1.571464000 0.05892219 -0.19301000
863 0.605580000 0.29760550 0.09605620
864 0.098561000 -1.14750600 0.98176090
865 })
866 (type: [am = p am = s]
867 {exp coef:1 coef:0} = {
868 0.036459000 1.00000000 1.00000000
869 })
870 (type: [am = d]
871 {exp coef:0} = {
872 18.419300000 0.08650816
873 4.812661000 0.38266990
874 1.446447000 0.70937720
875 })
876 (type: [am = d]
877 {exp coef:0} = {
878 0.400413000 1.00000000
879 })
880% AUGMENTING FUNCTIONS: (1f)
881 (type: [(am = f puream = 1)]
882 {exp coef:0} = {
883 0.80000000 1.00000000
884 })
885 ]
886%
887% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
888 manganese: "6-31G*": [
889 (type: [am = s]
890 {exp coef:0} = {
891 56347.140000000 0.00177158
892 8460.943000000 0.01357081
893 1927.325000000 0.06690605
894 543.234300000 0.23185410
895 173.990500000 0.47990460
896 59.360050000 0.34957370
897 })
898 (type: [am = p am = s]
899 {exp coef:1 coef:0} = {
900 1165.412000000 0.00238875 0.00397732
901 277.327600000 0.03181708 0.03103112
902 89.472780000 0.12546700 0.13518940
903 33.482560000 -0.02955431 0.34573870
904 13.540370000 -0.61751600 0.46292050
905 5.557972000 -0.45444580 0.20905920
906 })
907 (type: [am = p am = s]
908 {exp coef:1 coef:0} = {
909 45.835320000 -0.00366586 -0.00688758
910 15.187770000 0.07231971 -0.02846816
911 6.500710000 0.25444860 0.06031832
912 2.751583000 -0.29103800 0.39389610
913 1.145404000 -0.73598600 0.50137690
914 0.453687000 -0.19976170 0.17922640
915 })
916 (type: [am = p am = s]
917 {exp coef:1 coef:0} = {
918 1.757999000 0.05628572 -0.50350240
919 0.667022000 0.28974910 0.23450110
920 0.105129000 -1.14065300 0.91412570
921 })
922 (type: [am = p am = s]
923 {exp coef:1 coef:0} = {
924 0.038418000 1.00000000 1.00000000
925 })
926 (type: [am = d]
927 {exp coef:0} = {
928 20.943550000 0.08672702
929 5.510486000 0.38418830
930 1.665038000 0.70690710
931 })
932 (type: [am = d]
933 {exp coef:0} = {
934 0.461733000 1.00000000
935 })
936% AUGMENTING FUNCTIONS: (1f)
937 (type: [(am = f puream = 1)]
938 {exp coef:0} = {
939 0.80000000 1.00000000
940 })
941 ]
942%
943% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
944 iron: "6-31G*": [
945 (type: [am = s]
946 {exp coef:0} = {
947 61132.620000000 0.00176611
948 9179.342000000 0.01353038
949 2090.857000000 0.06673128
950 589.247900000 0.23148230
951 188.754300000 0.47970580
952 64.446290000 0.35019760
953 })
954 (type: [am = p am = s]
955 {exp coef:1 coef:0} = {
956 1259.980000000 0.00243801 0.00402802
957 299.876100000 0.03224048 0.03144647
958 96.849170000 0.12657240 0.13683170
959 36.310200000 -0.03139902 0.34872360
960 14.729960000 -0.62075930 0.46179310
961 6.066075000 -0.45029140 0.20430580
962 })
963 (type: [am = p am = s]
964 {exp coef:1 coef:0} = {
965 50.434850000 -0.00387326 -0.00701713
966 16.839290000 0.07196598 -0.02877660
967 7.192086000 0.25565910 0.06181383
968 3.053420000 -0.28828370 0.39549460
969 1.273643000 -0.73428220 0.49890590
970 0.504091000 -0.20493530 0.17912510
971 })
972 (type: [am = p am = s]
973 {exp coef:1 coef:0} = {
974 1.950316000 0.05694869 -0.45937960
975 0.736721000 0.28829150 0.28521390
976 0.114177000 -1.13815900 0.90764850
977 })
978 (type: [am = p am = s]
979 {exp coef:1 coef:0} = {
980 0.041148000 1.00000000 1.00000000
981 })
982 (type: [am = d]
983 {exp coef:0} = {
984 23.149940000 0.08876935
985 6.122368000 0.38963190
986 1.846601000 0.70148160
987 })
988 (type: [am = d]
989 {exp coef:0} = {
990 0.504361000 1.00000000
991 })
992% AUGMENTING FUNCTIONS: (1f)
993 (type: [(am = f puream = 1)]
994 {exp coef:0} = {
995 0.80000000 1.00000000
996 })
997 ]
998%
999% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1000 cobalt: "6-31G*": [
1001 (type: [am = s]
1002 {exp coef:0} = {
1003 66148.990000000 0.00175979
1004 9933.077000000 0.01348162
1005 2262.816000000 0.06649342
1006 637.915400000 0.23079390
1007 204.412200000 0.47929190
1008 69.825380000 0.35140970
1009 })
1010 (type: [am = p am = s]
1011 {exp coef:1 coef:0} = {
1012 1378.841000000 0.00237628 0.00397149
1013 328.269400000 0.03167450 0.03108174
1014 106.094600000 0.12628880 0.13574390
1015 39.832750000 -0.02584552 0.34768270
1016 16.186220000 -0.61834910 0.46263400
1017 6.667788000 -0.45670080 0.20516320
1018 })
1019 (type: [am = p am = s]
1020 {exp coef:1 coef:0} = {
1021 54.523550000 -0.00399300 -0.00729077
1022 18.297830000 0.07409663 -0.02926027
1023 7.867348000 0.25420000 0.06564150
1024 3.340534000 -0.29216570 0.40006520
1025 1.393756000 -0.73187030 0.49502360
1026 0.551326000 -0.20407840 0.17582400
1027 })
1028 (type: [am = p am = s]
1029 {exp coef:1 coef:0} = {
1030 2.151947000 0.05379843 -0.21654960
1031 0.811063000 0.27599710 0.12404880
1032 0.121017000 -1.12969200 0.97240640
1033 })
1034 (type: [am = p am = s]
1035 {exp coef:1 coef:0} = {
1036 0.043037000 1.00000000 1.00000000
1037 })
1038 (type: [am = d]
1039 {exp coef:0} = {
1040 25.593060000 0.09004748
1041 6.800990000 0.39317030
1042 2.051647000 0.69768440
1043 })
1044 (type: [am = d]
1045 {exp coef:0} = {
1046 0.555671000 1.00000000
1047 })
1048% AUGMENTING FUNCTIONS: (1f)
1049 (type: [(am = f puream = 1)]
1050 {exp coef:0} = {
1051 0.80000000 1.00000000
1052 })
1053 ]
1054%
1055% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1056 nickel: "6-31G*": [
1057 (type: [am = s]
1058 {exp coef:0} = {
1059 71396.350000000 0.00175300
1060 10720.840000000 0.01343122
1061 2442.129000000 0.06627041
1062 688.426500000 0.23025080
1063 220.615300000 0.47901860
1064 75.393730000 0.35234440
1065 })
1066 (type: [am = p am = s]
1067 {exp coef:1 coef:0} = {
1068 1492.532000000 0.00237071 0.00396755
1069 355.401300000 0.03160566 0.03109479
1070 114.953400000 0.12663350 0.13595170
1071 43.220430000 -0.02417037 0.34851360
1072 17.597100000 -0.61877750 0.46254980
1073 7.257765000 -0.45767700 0.20351860
1074 })
1075 (type: [am = p am = s]
1076 {exp coef:1 coef:0} = {
1077 59.352610000 -0.00416200 -0.00742145
1078 20.021810000 0.07425111 -0.02953410
1079 8.614561000 0.25413600 0.06731852
1080 3.660531000 -0.29034770 0.40166600
1081 1.528111000 -0.73021210 0.49266230
1082 0.604057000 -0.20760570 0.17568930
1083 })
1084 (type: [am = p am = s]
1085 {exp coef:1 coef:0} = {
1086 2.379276000 0.05157888 -0.18876630
1087 0.885839000 0.27076110 0.10151990
1088 0.128529000 -1.12477000 0.97909060
1089 })
1090 (type: [am = p am = s]
1091 {exp coef:1 coef:0} = {
1092 0.045195000 1.00000000 1.00000000
1093 })
1094 (type: [am = d]
1095 {exp coef:0} = {
1096 28.191470000 0.09098881
1097 7.523584000 0.39582080
1098 2.271228000 0.69471540
1099 })
1100 (type: [am = d]
1101 {exp coef:0} = {
1102 0.611603000 1.00000000
1103 })
1104% AUGMENTING FUNCTIONS: (1f)
1105 (type: [(am = f puream = 1)]
1106 {exp coef:0} = {
1107 0.80000000 1.00000000
1108 })
1109 ]
1110%
1111% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1112 copper: "6-31G*": [
1113 (type: [am = s]
1114 {exp coef:0} = {
1115 76794.380000000 0.00174816
1116 11530.700000000 0.01339602
1117 2626.575000000 0.06610885
1118 740.490300000 0.22982650
1119 237.352800000 0.47876750
1120 81.158180000 0.35307390
1121 })
1122 (type: [am = p am = s]
1123 {exp coef:1 coef:0} = {
1124 1610.814000000 0.00236405 0.00396331
1125 383.636700000 0.03153635 0.03110223
1126 124.173300000 0.12694520 0.13613500
1127 46.746780000 -0.02262840 0.34929140
1128 19.065690000 -0.61920800 0.46247800
1129 7.871567000 -0.45853930 0.20201020
1130 })
1131 (type: [am = p am = s]
1132 {exp coef:1 coef:0} = {
1133 64.457320000 -0.00433108 -0.00752373
1134 21.852120000 0.07412307 -0.02975687
1135 9.405343000 0.25421080 0.06849654
1136 3.999168000 -0.28748430 0.40271410
1137 1.670297000 -0.72914360 0.49084900
1138 0.659627000 -0.21139510 0.17592680
1139 })
1140 (type: [am = p am = s]
1141 {exp coef:1 coef:0} = {
1142 2.600088000 0.05027577 -0.17029110
1143 0.963094000 0.26500400 0.09310133
1144 0.136161000 -1.12015500 0.98143360
1145 })
1146 (type: [am = p am = s]
1147 {exp coef:1 coef:0} = {
1148 0.047332000 1.00000000 1.00000000
1149 })
1150 (type: [am = d]
1151 {exp coef:0} = {
1152 30.853410000 0.09199905
1153 8.264985000 0.39850210
1154 2.495332000 0.69178970
1155 })
1156 (type: [am = d]
1157 {exp coef:0} = {
1158 0.667658000 1.00000000
1159 })
1160% AUGMENTING FUNCTIONS: (1f)
1161 (type: [(am = f puream = 1)]
1162 {exp coef:0} = {
1163 0.80000000 1.00000000
1164 })
1165 ]
1166%
1167% BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
1168 zinc: "6-31G*": [
1169 (type: [am = s]
1170 {exp coef:0} = {
1171 82400.940000000 0.00174333
1172 12372.550000000 0.01335966
1173 2818.351000000 0.06594365
1174 794.571700000 0.22941510
1175 254.723200000 0.47854530
1176 87.138800000 0.35377530
1177 })
1178 (type: [am = p am = s]
1179 {exp coef:1 coef:0} = {
1180 1732.569000000 0.00236146 0.00396313
1181 412.714900000 0.03150177 0.03113411
1182 133.678000000 0.12727740 0.13639310
1183 50.385850000 -0.02145928 0.35012660
1184 20.583580000 -0.61976520 0.46231790
1185 8.505940000 -0.45901800 0.20049950
1186 })
1187 (type: [am = p am = s]
1188 {exp coef:1 coef:0} = {
1189 69.364920000 -0.00444010 -0.00768926
1190 23.620820000 0.07505253 -0.02997982
1191 10.184710000 0.25331110 0.07082411
1192 4.334082000 -0.28818970 0.40461410
1193 1.810918000 -0.72670520 0.48823250
1194 0.714841000 -0.21334390 0.17519700
1195 })
1196 (type: [am = p am = s]
1197 {exp coef:1 coef:0} = {
1198 2.823842000 0.04898543 -0.15867630
1199 1.039543000 0.25927930 0.08379327
1200 0.143264000 -1.11571100 0.98405470
1201 })
1202 (type: [am = p am = s]
1203 {exp coef:1 coef:0} = {
1204 0.049296000 1.00000000 1.00000000
1205 })
1206 (type: [am = d]
1207 {exp coef:0} = {
1208 33.707640000 0.09262648
1209 9.061106000 0.40029800
1210 2.738383000 0.68966080
1211 })
1212 (type: [am = d]
1213 {exp coef:0} = {
1214 0.730294000 1.00000000
1215 })
1216% AUGMENTING FUNCTIONS: (1f)
1217 (type: [(am = f puream = 1)]
1218 {exp coef:0} = {
1219 0.80000000 1.00000000
1220 })
1221 ]
1222)
Note: See TracBrowser for help on using the repository browser.