source: ThirdParty/mpqc_open/lib/basis/6-311gSS.kv@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 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: 38.6 KB
RevLine 
[0b990d]1%BASIS "6-311G**" CARTESIAN
2basis:(
3%Elements References
4%-------- ----------
5%H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
6% J. Chem. Phys. 72, 650 (1980)
7%Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
8%K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
9% J. Chem. Phys. 107, 5016 (1997).
10%Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
11% R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
12%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
13% 103, 1878 (1995)
14%Elements References
15%-------- ----------
16%H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
17% 650 (1980)
18%
19%
20% BASIS SET: (5s) -> [3s]
21 hydrogen: "6-311G**": [
22 (type: [am = s]
23 {exp coef:0} = {
24 33.865000000 0.02549380
25 5.094790000 0.19037300
26 1.158790000 0.85216100
27 })
28 (type: [am = s]
29 {exp coef:0} = {
30 0.325840000 1.00000000
31 })
32 (type: [am = s]
33 {exp coef:0} = {
34 0.102741000 1.00000000
35 })
36% AUGMENTING FUNCTIONS: (1p)
37 (type: [am = p]
38 {exp coef:0} = {
39 0.75000000 1.00000000
40 })
41 ]
42%
43% BASIS SET: (5s) -> [3s]
44 helium: "6-311G**": [
45 (type: [am = s]
46 {exp coef:0} = {
47 98.124300000 0.02874520
48 14.768900000 0.20806100
49 3.318830000 0.83763500
50 })
51 (type: [am = s]
52 {exp coef:0} = {
53 0.874047000 1.00000000
54 })
55 (type: [am = s]
56 {exp coef:0} = {
57 0.244564000 1.00000000
58 })
59% AUGMENTING FUNCTIONS: (1p)
60 (type: [am = p]
61 {exp coef:0} = {
62 0.75000000 1.00000000
63 })
64 ]
65%
66% BASIS SET: (11s,5p) -> [4s,3p]
67 lithium: "6-311G**": [
68 (type: [am = s]
69 {exp coef:0} = {
70 900.460000000 0.00228704
71 134.433000000 0.01763500
72 30.436500000 0.08734340
73 8.626390000 0.28097700
74 2.483320000 0.65874100
75 0.303179000 0.11871200
76 })
77 (type: [am = p am = s]
78 {exp coef:1 coef:0} = {
79 4.868900000 0.09332930 0.03276610
80 0.856924000 0.94304500 0.15979200
81 0.243227000 -0.00279827 0.88566700
82 })
83 (type: [am = p am = s]
84 {exp coef:1 coef:0} = {
85 0.063507000 1.00000000 1.00000000
86 })
87 (type: [am = p am = s]
88 {exp coef:1 coef:0} = {
89 0.024368300 1.00000000 1.00000000
90 })
91% AUGMENTING FUNCTIONS: (1d)
92 (type: [(am = d puream = 1)]
93 {exp coef:0} = {
94 0.20000000 1.00000000
95 })
96 ]
97%
98% BASIS SET: (11s,5p) -> [4s,3p]
99 beryllium: "6-311G**": [
100 (type: [am = s]
101 {exp coef:0} = {
102 1682.800000000 0.00228574
103 251.715000000 0.01759380
104 57.411600000 0.08633150
105 16.517100000 0.28183500
106 4.853640000 0.64059400
107 0.626863000 0.14446700
108 })
109 (type: [am = p am = s]
110 {exp coef:1 coef:0} = {
111 8.309380000 0.10862100 0.03613440
112 1.740750000 0.92730100 0.21695800
113 0.485816000 -0.00297169 0.84183900
114 })
115 (type: [am = p am = s]
116 {exp coef:1 coef:0} = {
117 0.163613000 1.00000000 1.00000000
118 })
119 (type: [am = p am = s]
120 {exp coef:1 coef:0} = {
121 0.056728500 1.00000000 1.00000000
122 })
123% AUGMENTING FUNCTIONS: (1d)
124 (type: [(am = d puream = 1)]
125 {exp coef:0} = {
126 0.25500000 1.00000000
127 })
128 ]
129%
130% BASIS SET: (11s,5p) -> [4s,3p]
131 boron: "6-311G**": [
132 (type: [am = s]
133 {exp coef:0} = {
134 2858.890000000 0.00215375
135 428.140000000 0.01658230
136 97.528200000 0.08218700
137 27.969300000 0.27661800
138 8.215770000 0.62931600
139 1.112780000 0.17377000
140 })
141 (type: [am = p am = s]
142 {exp coef:1 coef:0} = {
143 13.241500000 0.11744300 0.04181000
144 3.001660000 0.91800200 0.23657500
145 0.912856000 -0.00265105 0.81621400
146 })
147 (type: [am = p am = s]
148 {exp coef:1 coef:0} = {
149 0.315454000 1.00000000 1.00000000
150 })
151 (type: [am = p am = s]
152 {exp coef:1 coef:0} = {
153 0.098856300 1.00000000 1.00000000
154 })
155% AUGMENTING FUNCTIONS: (1d)
156 (type: [(am = d puream = 1)]
157 {exp coef:0} = {
158 0.40100000 1.00000000
159 })
160 ]
161%
162% BASIS SET: (11s,5p) -> [4s,3p]
163 carbon: "6-311G**": [
164 (type: [am = s]
165 {exp coef:0} = {
166 4563.240000000 0.00196665
167 682.024000000 0.01523060
168 154.973000000 0.07612690
169 44.455300000 0.26080100
170 13.029000000 0.61646200
171 1.827730000 0.22100600
172 })
173 (type: [am = p am = s]
174 {exp coef:1 coef:0} = {
175 20.964200000 0.11466000 0.04024870
176 4.803310000 0.91999900 0.23759400
177 1.459330000 -0.00303068 0.81585400
178 })
179 (type: [am = p am = s]
180 {exp coef:1 coef:0} = {
181 0.483456000 1.00000000 1.00000000
182 })
183 (type: [am = p am = s]
184 {exp coef:1 coef:0} = {
185 0.145585000 1.00000000 1.00000000
186 })
187% AUGMENTING FUNCTIONS: (1d)
188 (type: [(am = d puream = 1)]
189 {exp coef:0} = {
190 0.62600000 1.00000000
191 })
192 ]
193%
194% BASIS SET: (11s,5p) -> [4s,3p]
195 nitrogen: "6-311G**": [
196 (type: [am = s]
197 {exp coef:0} = {
198 6293.480000000 0.00196979
199 949.044000000 0.01496130
200 218.776000000 0.07350060
201 63.691600000 0.24893700
202 18.828200000 0.60246000
203 2.720230000 0.25620200
204 })
205 (type: [am = p am = s]
206 {exp coef:1 coef:0} = {
207 30.633100000 0.11190600 0.03831190
208 7.026140000 0.92166600 0.23740300
209 2.112050000 -0.00256919 0.81759200
210 })
211 (type: [am = p am = s]
212 {exp coef:1 coef:0} = {
213 0.684009000 1.00000000 1.00000000
214 })
215 (type: [am = p am = s]
216 {exp coef:1 coef:0} = {
217 0.200878000 1.00000000 1.00000000
218 })
219% AUGMENTING FUNCTIONS: (1d)
220 (type: [(am = d puream = 1)]
221 {exp coef:0} = {
222 0.91300000 1.00000000
223 })
224 ]
225%
226% BASIS SET: (11s,5p) -> [4s,3p]
227 oxygen: "6-311G**": [
228 (type: [am = s]
229 {exp coef:0} = {
230 8588.500000000 0.00189515
231 1297.230000000 0.01438590
232 299.296000000 0.07073200
233 87.377100000 0.24000100
234 25.678900000 0.59479700
235 3.740040000 0.28080200
236 })
237 (type: [am = p am = s]
238 {exp coef:1 coef:0} = {
239 42.117500000 0.11388900 0.03651140
240 9.628370000 0.92081100 0.23715300
241 2.853320000 -0.00327447 0.81970200
242 })
243 (type: [am = p am = s]
244 {exp coef:1 coef:0} = {
245 0.905661000 1.00000000 1.00000000
246 })
247 (type: [am = p am = s]
248 {exp coef:1 coef:0} = {
249 0.255611000 1.00000000 1.00000000
250 })
251% AUGMENTING FUNCTIONS: (1d)
252 (type: [(am = d puream = 1)]
253 {exp coef:0} = {
254 1.29200000 1.00000000
255 })
256 ]
257%
258% BASIS SET: (11s,5p) -> [4s,3p]
259 fluorine: "6-311G**": [
260 (type: [am = s]
261 {exp coef:0} = {
262 11427.100000000 0.00180093
263 1722.350000000 0.01374190
264 395.746000000 0.06813340
265 115.139000000 0.23332500
266 33.602600000 0.58908600
267 4.919010000 0.29950500
268 })
269 (type: [am = p am = s]
270 {exp coef:1 coef:0} = {
271 55.444100000 0.11453600 0.03546090
272 12.632300000 0.92051200 0.23745100
273 3.717560000 -0.00337804 0.82045800
274 })
275 (type: [am = p am = s]
276 {exp coef:1 coef:0} = {
277 1.165450000 1.00000000 1.00000000
278 })
279 (type: [am = p am = s]
280 {exp coef:1 coef:0} = {
281 0.321892000 1.00000000 1.00000000
282 })
283% AUGMENTING FUNCTIONS: (1d)
284 (type: [(am = d puream = 1)]
285 {exp coef:0} = {
286 1.75000000 1.00000000
287 })
288 ]
289%
290% BASIS SET: (11s,5p) -> [4s,3p]
291 neon: "6-311G**": [
292 (type: [am = s]
293 {exp coef:0} = {
294 13995.700000000 0.00183276
295 2117.100000000 0.01388270
296 490.425000000 0.06806870
297 143.833000000 0.23132800
298 41.926500000 0.58589000
299 6.156840000 0.30588300
300 })
301 (type: [am = p am = s]
302 {exp coef:1 coef:0} = {
303 69.121100000 0.11914900 0.03565740
304 15.835000000 0.91737500 0.23947700
305 4.673260000 -0.00405839 0.81846100
306 })
307 (type: [am = p am = s]
308 {exp coef:1 coef:0} = {
309 1.457560000 1.00000000 1.00000000
310 })
311 (type: [am = p am = s]
312 {exp coef:1 coef:0} = {
313 0.397057000 1.00000000 1.00000000
314 })
315% AUGMENTING FUNCTIONS: (1d)
316 (type: [(am = d puream = 1)]
317 {exp coef:0} = {
318 2.30400000 1.00000000
319 })
320 ]
321%
322% BASIS SET: (12s,9p) -> [6s,5p]
323 sodium: "6-311G**": [
324 (type: [am = s]
325 {exp coef:0} = {
326 36166.400000000 0.00103200
327 5372.580000000 0.00807100
328 1213.210000000 0.04212900
329 339.623000000 0.16978900
330 109.553000000 0.51462100
331 38.777300000 0.37981700
332 })
333 (type: [am = s]
334 {exp coef:0} = {
335 38.777300000 0.37476200
336 14.575900000 0.57576900
337 5.269930000 0.11293300
338 })
339 (type: [am = s]
340 {exp coef:0} = {
341 1.827770000 1.00000000
342 })
343 (type: [am = s]
344 {exp coef:0} = {
345 0.619948000 1.00000000
346 })
347 (type: [am = s]
348 {exp coef:0} = {
349 0.057240000 1.00000000
350 })
351 (type: [am = s]
352 {exp coef:0} = {
353 0.024048000 1.00000000
354 })
355 (type: [am = p]
356 {exp coef:0} = {
357 144.645000000 0.01148500
358 33.907400000 0.08238300
359 10.628500000 0.31965800
360 3.823890000 0.70129500
361 })
362 (type: [am = p]
363 {exp coef:0} = {
364 1.444290000 0.63850600
365 0.552621000 0.42536500
366 })
367 (type: [am = p]
368 {exp coef:0} = {
369 0.188720000 1.00000000
370 })
371 (type: [am = p]
372 {exp coef:0} = {
373 0.046501000 1.00000000
374 })
375 (type: [am = p]
376 {exp coef:0} = {
377 0.016285000 1.00000000
378 })
379% AUGMENTING FUNCTIONS: (1d)
380 (type: [(am = d puream = 1)]
381 {exp coef:0} = {
382 0.17500000 1.00000000
383 })
384 ]
385%
386% BASIS SET: (12s,9p) -> [6s,5p]
387 magnesium: "6-311G**": [
388 (type: [am = s]
389 {exp coef:0} = {
390 43866.500000000 0.00091800
391 6605.370000000 0.00704700
392 1513.260000000 0.03594100
393 432.317000000 0.14146100
394 142.149000000 0.42676400
395 51.398300000 0.49797500
396 })
397 (type: [am = s]
398 {exp coef:0} = {
399 51.398300000 0.25135500
400 19.919600000 0.61867100
401 8.024740000 0.18841700
402 })
403 (type: [am = s]
404 {exp coef:0} = {
405 2.508170000 1.00000000
406 })
407 (type: [am = s]
408 {exp coef:0} = {
409 0.871531000 1.00000000
410 })
411 (type: [am = s]
412 {exp coef:0} = {
413 0.108188000 1.00000000
414 })
415 (type: [am = s]
416 {exp coef:0} = {
417 0.040130000 1.00000000
418 })
419 (type: [am = p]
420 {exp coef:0} = {
421 193.854000000 0.01018800
422 45.442000000 0.07536000
423 14.186400000 0.30741900
424 5.057510000 0.71757500
425 })
426 (type: [am = p]
427 {exp coef:0} = {
428 1.888610000 0.66733900
429 0.722652000 0.39464900
430 })
431 (type: [am = p]
432 {exp coef:0} = {
433 0.236417000 1.00000000
434 })
435 (type: [am = p]
436 {exp coef:0} = {
437 0.093358000 1.00000000
438 })
439 (type: [am = p]
440 {exp coef:0} = {
441 0.034809000 1.00000000
442 })
443% AUGMENTING FUNCTIONS: (1d)
444 (type: [(am = d puream = 1)]
445 {exp coef:0} = {
446 0.17500000 1.00000000
447 })
448 ]
449%
450% BASIS SET: (12s,9p) -> [6s,5p]
451 aluminum: "6-311G**": [
452 (type: [am = s]
453 {exp coef:0} = {
454 54866.489000000 0.00083900
455 8211.766500000 0.00652700
456 1866.176100000 0.03366600
457 531.129340000 0.13290200
458 175.117970000 0.40126600
459 64.005500000 0.53133800
460 })
461 (type: [am = s]
462 {exp coef:0} = {
463 64.005500000 0.20230500
464 25.292507000 0.62479000
465 10.534910000 0.22743900
466 })
467 (type: [am = s]
468 {exp coef:0} = {
469 3.206711000 1.00000000
470 })
471 (type: [am = s]
472 {exp coef:0} = {
473 1.152555000 1.00000000
474 })
475 (type: [am = s]
476 {exp coef:0} = {
477 0.176678000 1.00000000
478 })
479 (type: [am = s]
480 {exp coef:0} = {
481 0.065237000 1.00000000
482 })
483 (type: [am = p]
484 {exp coef:0} = {
485 259.283620000 0.00944800
486 61.076870000 0.07097400
487 19.303237000 0.29563600
488 7.010882000 0.72821900
489 })
490 (type: [am = p]
491 {exp coef:0} = {
492 2.673865000 0.64446700
493 1.036596000 0.41741300
494 })
495 (type: [am = p]
496 {exp coef:0} = {
497 0.316819000 1.00000000
498 })
499 (type: [am = p]
500 {exp coef:0} = {
501 0.114257000 1.00000000
502 })
503 (type: [am = p]
504 {exp coef:0} = {
505 0.041397000 1.00000000
506 })
507% AUGMENTING FUNCTIONS: (1d)
508 (type: [(am = d puream = 1)]
509 {exp coef:0} = {
510 0.32500000 1.00000000
511 })
512 ]
513%
514% BASIS SET: (12s,9p) -> [6s,5p]
515 silicon: "6-311G**": [
516 (type: [am = s]
517 {exp coef:0} = {
518 69379.230000000 0.00075700
519 10354.940000000 0.00593200
520 2333.879600000 0.03108800
521 657.142950000 0.12496700
522 214.301130000 0.38689700
523 77.629168000 0.55488800
524 })
525 (type: [am = s]
526 {exp coef:0} = {
527 77.629168000 0.17788100
528 30.630807000 0.62776500
529 12.801295000 0.24762300
530 })
531 (type: [am = s]
532 {exp coef:0} = {
533 3.926866000 1.00000000
534 })
535 (type: [am = s]
536 {exp coef:0} = {
537 1.452343000 1.00000000
538 })
539 (type: [am = s]
540 {exp coef:0} = {
541 0.256234000 1.00000000
542 })
543 (type: [am = s]
544 {exp coef:0} = {
545 0.094279000 1.00000000
546 })
547 (type: [am = p]
548 {exp coef:0} = {
549 335.483190000 0.00886600
550 78.900366000 0.06829900
551 24.988150000 0.29095800
552 9.219711000 0.73211700
553 })
554 (type: [am = p]
555 {exp coef:0} = {
556 3.621140000 0.61987900
557 1.451310000 0.43914800
558 })
559 (type: [am = p]
560 {exp coef:0} = {
561 0.504977000 1.00000000
562 })
563 (type: [am = p]
564 {exp coef:0} = {
565 0.186317000 1.00000000
566 })
567 (type: [am = p]
568 {exp coef:0} = {
569 0.065432000 1.00000000
570 })
571% AUGMENTING FUNCTIONS: (1d)
572 (type: [(am = d puream = 1)]
573 {exp coef:0} = {
574 0.45000000 1.00000000
575 })
576 ]
577%
578% BASIS SET: (12s,9p) -> [6s,5p]
579 phosphorus: "6-311G**": [
580 (type: [am = s]
581 {exp coef:0} = {
582 77492.400000000 0.00078100
583 11605.800000000 0.00606800
584 2645.960000000 0.03116000
585 754.976000000 0.12343100
586 248.755000000 0.37820900
587 91.156500000 0.56326200
588 })
589 (type: [am = s]
590 {exp coef:0} = {
591 91.156500000 0.16025500
592 36.225700000 0.62764700
593 15.211300000 0.26384900
594 })
595 (type: [am = s]
596 {exp coef:0} = {
597 4.794170000 1.00000000
598 })
599 (type: [am = s]
600 {exp coef:0} = {
601 1.807930000 1.00000000
602 })
603 (type: [am = s]
604 {exp coef:0} = {
605 0.356816000 1.00000000
606 })
607 (type: [am = s]
608 {exp coef:0} = {
609 0.114783000 1.00000000
610 })
611 (type: [am = p]
612 {exp coef:0} = {
613 384.843000000 0.00920600
614 90.552100000 0.06987400
615 29.133900000 0.29247000
616 10.886200000 0.72810300
617 })
618 (type: [am = p]
619 {exp coef:0} = {
620 4.352590000 0.62834900
621 1.777060000 0.42804400
622 })
623 (type: [am = p]
624 {exp coef:0} = {
625 0.697005000 1.00000000
626 })
627 (type: [am = p]
628 {exp coef:0} = {
629 0.253532000 1.00000000
630 })
631 (type: [am = p]
632 {exp coef:0} = {
633 0.068493000 1.00000000
634 })
635% AUGMENTING FUNCTIONS: (1d)
636 (type: [(am = d puream = 1)]
637 {exp coef:0} = {
638 0.55000000 1.00000000
639 })
640 ]
641%
642% BASIS SET: (12s,9p) -> [6s,5p]
643 sulfur: "6-311G**": [
644 (type: [am = s]
645 {exp coef:0} = {
646 93413.400000000 0.00074300
647 13961.700000000 0.00579300
648 3169.910000000 0.02995400
649 902.456000000 0.11902800
650 297.158000000 0.36843200
651 108.702000000 0.57729900
652 })
653 (type: [am = s]
654 {exp coef:0} = {
655 108.702000000 0.14318600
656 43.155300000 0.62446500
657 18.107900000 0.28336600
658 })
659 (type: [am = s]
660 {exp coef:0} = {
661 5.560090000 1.00000000
662 })
663 (type: [am = s]
664 {exp coef:0} = {
665 2.131830000 1.00000000
666 })
667 (type: [am = s]
668 {exp coef:0} = {
669 0.420403000 1.00000000
670 })
671 (type: [am = s]
672 {exp coef:0} = {
673 0.136045000 1.00000000
674 })
675 (type: [am = p]
676 {exp coef:0} = {
677 495.040000000 0.00830900
678 117.221000000 0.06402400
679 37.774900000 0.27761400
680 14.058400000 0.74507600
681 })
682 (type: [am = p]
683 {exp coef:0} = {
684 5.565740000 0.61371200
685 2.262970000 0.44381800
686 })
687 (type: [am = p]
688 {exp coef:0} = {
689 0.807994000 1.00000000
690 })
691 (type: [am = p]
692 {exp coef:0} = {
693 0.277460000 1.00000000
694 })
695 (type: [am = p]
696 {exp coef:0} = {
697 0.077141000 1.00000000
698 })
699% AUGMENTING FUNCTIONS: (1d)
700 (type: [(am = d puream = 1)]
701 {exp coef:0} = {
702 0.65000000 1.00000000
703 })
704 ]
705%
706% BASIS SET: (12s,9p) -> [6s,5p]
707 chlorine: "6-311G**": [
708 (type: [am = s]
709 {exp coef:0} = {
710 105819.000000000 0.00073800
711 15872.000000000 0.00571800
712 3619.650000000 0.02949500
713 1030.800000000 0.11728600
714 339.908000000 0.36294900
715 124.538000000 0.58414900
716 })
717 (type: [am = s]
718 {exp coef:0} = {
719 124.538000000 0.13417700
720 49.513500000 0.62425000
721 20.805600000 0.29175600
722 })
723 (type: [am = s]
724 {exp coef:0} = {
725 6.583460000 1.00000000
726 })
727 (type: [am = s]
728 {exp coef:0} = {
729 2.564680000 1.00000000
730 })
731 (type: [am = s]
732 {exp coef:0} = {
733 0.559763000 1.00000000
734 })
735 (type: [am = s]
736 {exp coef:0} = {
737 0.183273000 1.00000000
738 })
739 (type: [am = p]
740 {exp coef:0} = {
741 589.776000000 0.00239100
742 139.849000000 0.01850400
743 45.141300000 0.08137700
744 16.873300000 0.22155200
745 6.741100000 0.77256900
746 })
747 (type: [am = p]
748 {exp coef:0} = {
749 6.741100000 -1.57224400
750 2.771520000 0.99238900
751 })
752 (type: [am = p]
753 {exp coef:0} = {
754 1.023870000 1.00000000
755 })
756 (type: [am = p]
757 {exp coef:0} = {
758 0.381368000 1.00000000
759 })
760 (type: [am = p]
761 {exp coef:0} = {
762 0.109437000 1.00000000
763 })
764% AUGMENTING FUNCTIONS: (1d)
765 (type: [(am = d puream = 1)]
766 {exp coef:0} = {
767 0.75000000 1.00000000
768 })
769 ]
770%
771% BASIS SET: (12s,9p) -> [6s,5p]
772 argon: "6-311G**": [
773 (type: [am = s]
774 {exp coef:0} = {
775 118022.380000000 0.00074700
776 17683.541000000 0.00579000
777 4027.765700000 0.02991900
778 1145.397700000 0.11920600
779 377.163750000 0.36902800
780 138.159690000 0.57645900
781 })
782 (type: [am = s]
783 {exp coef:0} = {
784 138.159690000 0.14392700
785 54.989117000 0.62293800
786 23.170667000 0.28396400
787 })
788 (type: [am = s]
789 {exp coef:0} = {
790 7.377860000 1.00000000
791 })
792 (type: [am = s]
793 {exp coef:0} = {
794 2.923688000 1.00000000
795 })
796 (type: [am = s]
797 {exp coef:0} = {
798 0.650405000 1.00000000
799 })
800 (type: [am = s]
801 {exp coef:0} = {
802 0.232825000 1.00000000
803 })
804 (type: [am = p]
805 {exp coef:0} = {
806 663.062010000 0.00308200
807 157.092810000 0.02416500
808 50.231100000 0.10822300
809 18.635345000 0.29419200
810 7.446537000 0.68786200
811 })
812 (type: [am = p]
813 {exp coef:0} = {
814 7.446537000 -0.12144820
815 3.095698000 0.16323700
816 })
817 (type: [am = p]
818 {exp coef:0} = {
819 1.106463000 1.00000000
820 })
821 (type: [am = p]
822 {exp coef:0} = {
823 0.415601000 1.00000000
824 })
825 (type: [am = p]
826 {exp coef:0} = {
827 0.145449000 1.00000000
828 })
829% AUGMENTING FUNCTIONS: (1d)
830 (type: [(am = d puream = 1)]
831 {exp coef:0} = {
832 0.85000000 1.00000000
833 })
834 ]
835%
836% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
837 potassium: "6-311G**": [
838 (type: [am = s]
839 {exp coef:0} = {
840 182594.000000000 0.00022775
841 27369.000000000 0.00176640
842 6229.170000000 0.00919497
843 1764.580000000 0.03745510
844 577.051000000 0.12204500
845 210.249000000 0.29899000
846 })
847 (type: [am = s]
848 {exp coef:0} = {
849 82.617800000 0.40514700
850 33.233200000 0.29253200
851 })
852 (type: [am = s]
853 {exp coef:0} = {
854 8.106490000 1.00000000
855 })
856 (type: [am = s]
857 {exp coef:0} = {
858 3.334030000 1.00000000
859 })
860 (type: [am = s]
861 {exp coef:0} = {
862 0.845544000 1.00000000
863 })
864 (type: [am = s]
865 {exp coef:0} = {
866 0.328216000 1.00000000
867 })
868 (type: [am = s]
869 {exp coef:0} = {
870 0.036403500 1.00000000
871 })
872 (type: [am = s]
873 {exp coef:0} = {
874 0.017646300 1.00000000
875 })
876 (type: [am = p]
877 {exp coef:0} = {
878 891.054000000 0.00218429
879 211.016000000 0.01758910
880 67.671400000 0.08177750
881 })
882 (type: [am = p]
883 {exp coef:0} = {
884 25.271500000 0.24565600
885 10.139000000 0.43398400
886 4.201860000 0.36237700
887 })
888 (type: [am = p]
889 {exp coef:0} = {
890 1.625070000 1.00000000
891 })
892 (type: [am = p]
893 {exp coef:0} = {
894 0.643770000 1.00000000
895 })
896 (type: [am = p]
897 {exp coef:0} = {
898 0.246130000 1.00000000
899 })
900 (type: [am = p]
901 {exp coef:0} = {
902 0.045440000 1.00000000
903 })
904 (type: [am = p]
905 {exp coef:0} = {
906 0.016160000 1.00000000
907 })
908 (type: [(am = d puream = 1)]
909 {exp coef:0} = {
910 13.370000000 0.03160160
911 3.421000000 0.15687900
912 1.063000000 0.39058200
913 })
914% AUGMENTING FUNCTIONS: (1d)
915 (type: [(am = d puream = 1)]
916 {exp coef:0} = {
917 0.22900000 1.00000000
918 })
919 ]
920%
921% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
922 calcium: "6-311G**": [
923 (type: [am = s]
924 {exp coef:0} = {
925 202699.000000000 0.00022296
926 30382.500000000 0.00172932
927 6915.080000000 0.00900226
928 1959.020000000 0.03666990
929 640.936000000 0.11941000
930 233.977000000 0.29182500
931 })
932 (type: [am = s]
933 {exp coef:0} = {
934 92.289200000 0.40441500
935 37.254500000 0.29631300
936 })
937 (type: [am = s]
938 {exp coef:0} = {
939 9.131980000 1.00000000
940 })
941 (type: [am = s]
942 {exp coef:0} = {
943 3.817790000 1.00000000
944 })
945 (type: [am = s]
946 {exp coef:0} = {
947 1.049350000 1.00000000
948 })
949 (type: [am = s]
950 {exp coef:0} = {
951 0.428660000 1.00000000
952 })
953 (type: [am = s]
954 {exp coef:0} = {
955 0.062822600 1.00000000
956 })
957 (type: [am = s]
958 {exp coef:0} = {
959 0.026016200 1.00000000
960 })
961 (type: [am = p]
962 {exp coef:0} = {
963 1019.760000000 0.00205986
964 241.596000000 0.01665010
965 77.637000000 0.07776460
966 })
967 (type: [am = p]
968 {exp coef:0} = {
969 29.115400000 0.24180600
970 11.762600000 0.43257800
971 4.922890000 0.36732500
972 })
973 (type: [am = p]
974 {exp coef:0} = {
975 1.906450000 1.00000000
976 })
977 (type: [am = p]
978 {exp coef:0} = {
979 0.736900000 1.00000000
980 })
981 (type: [am = p]
982 {exp coef:0} = {
983 0.276420000 1.00000000
984 })
985 (type: [am = p]
986 {exp coef:0} = {
987 0.060270000 1.00000000
988 })
989 (type: [am = p]
990 {exp coef:0} = {
991 0.017910000 1.00000000
992 })
993 (type: [(am = d puream = 1)]
994 {exp coef:0} = {
995 15.080000000 0.03689470
996 3.926000000 0.17782000
997 1.233000000 0.42551300
998 })
999% AUGMENTING FUNCTIONS: (1d)
1000 (type: [(am = d puream = 1)]
1001 {exp coef:0} = {
1002 0.26000000 1.00000000
1003 })
1004 ]
1005%
1006% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1007 gallium: "6-311G**": [
1008 (type: [am = s]
1009 {exp coef:0} = {
1010 333800.000000000 0.00083805
1011 50100.000000000 0.00624660
1012 11510.000000000 0.03202800
1013 3292.000000000 0.12709000
1014 1089.000000000 0.39092000
1015 401.000000000 0.54643000
1016 })
1017 (type: [am = s]
1018 {exp coef:0} = {
1019 401.000000000 0.18078000
1020 159.300000000 0.62239000
1021 67.590000000 0.24953000
1022 })
1023 (type: [am = s]
1024 {exp coef:0} = {
1025 24.890000000 1.00000000
1026 })
1027 (type: [am = s]
1028 {exp coef:0} = {
1029 10.680000000 1.00000000
1030 })
1031 (type: [am = s]
1032 {exp coef:0} = {
1033 3.386000000 1.00000000
1034 })
1035 (type: [am = s]
1036 {exp coef:0} = {
1037 1.331000000 1.00000000
1038 })
1039 (type: [am = s]
1040 {exp coef:0} = {
1041 0.185300000 1.00000000
1042 })
1043 (type: [am = s]
1044 {exp coef:0} = {
1045 0.066210000 1.00000000
1046 })
1047 (type: [am = p]
1048 {exp coef:0} = {
1049 2181.000000000 0.02256500
1050 515.400000000 0.18363000
1051 164.800000000 0.85984000
1052 })
1053 (type: [am = p]
1054 {exp coef:0} = {
1055 61.400000000 0.34345000
1056 24.980000000 0.50561000
1057 10.440000000 0.26224000
1058 })
1059 (type: [am = p]
1060 {exp coef:0} = {
1061 10.440000000 0.06413000
1062 5.589000000 0.37884000
1063 2.517000000 0.61669000
1064 })
1065 (type: [am = p]
1066 {exp coef:0} = {
1067 1.053000000 1.00000000
1068 })
1069 (type: [am = p]
1070 {exp coef:0} = {
1071 0.291500000 1.00000000
1072 })
1073 (type: [am = p]
1074 {exp coef:0} = {
1075 0.121000000 1.00000000
1076 })
1077 (type: [am = p]
1078 {exp coef:0} = {
1079 0.039900000 1.00000000
1080 })
1081 (type: [(am = d puream = 1)]
1082 {exp coef:0} = {
1083 67.140000000 0.03095700
1084 18.940000000 0.17480000
1085 6.426000000 0.44346000
1086 2.190000000 0.56702000
1087 })
1088 (type: [(am = d puream = 1)]
1089 {exp coef:0} = {
1090 0.672500000 1.00000000
1091 })
1092% AUGMENTING FUNCTIONS: (1d)
1093 (type: [(am = d puream = 1)]
1094 {exp coef:0} = {
1095 0.16900000 1.00000000
1096 })
1097 ]
1098%
1099% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1100 germanium: "6-311G**": [
1101 (type: [am = s]
1102 {exp coef:0} = {
1103 357500.000000000 0.00083898
1104 53670.000000000 0.00626350
1105 12300.000000000 0.03203600
1106 3512.000000000 0.12751000
1107 1161.000000000 0.39165000
1108 428.000000000 0.54528000
1109 })
1110 (type: [am = s]
1111 {exp coef:0} = {
1112 428.000000000 0.18160000
1113 170.000000000 0.62248000
1114 72.060000000 0.24872000
1115 })
1116 (type: [am = s]
1117 {exp coef:0} = {
1118 26.690000000 1.00000000
1119 })
1120 (type: [am = s]
1121 {exp coef:0} = {
1122 11.500000000 1.00000000
1123 })
1124 (type: [am = s]
1125 {exp coef:0} = {
1126 3.742000000 1.00000000
1127 })
1128 (type: [am = s]
1129 {exp coef:0} = {
1130 1.499000000 1.00000000
1131 })
1132 (type: [am = s]
1133 {exp coef:0} = {
1134 0.229200000 1.00000000
1135 })
1136 (type: [am = s]
1137 {exp coef:0} = {
1138 0.086750000 1.00000000
1139 })
1140 (type: [am = p]
1141 {exp coef:0} = {
1142 2345.000000000 0.02251400
1143 554.200000000 0.18335000
1144 177.300000000 0.86003000
1145 })
1146 (type: [am = p]
1147 {exp coef:0} = {
1148 66.130000000 0.34306000
1149 26.900000000 0.50652000
1150 11.260000000 0.26141000
1151 })
1152 (type: [am = p]
1153 {exp coef:0} = {
1154 11.260000000 0.06724600
1155 6.116000000 0.37238000
1156 2.819000000 0.61763000
1157 })
1158 (type: [am = p]
1159 {exp coef:0} = {
1160 1.211000000 1.00000000
1161 })
1162 (type: [am = p]
1163 {exp coef:0} = {
1164 0.356800000 1.00000000
1165 })
1166 (type: [am = p]
1167 {exp coef:0} = {
1168 0.162100000 1.00000000
1169 })
1170 (type: [am = p]
1171 {exp coef:0} = {
1172 0.060840000 1.00000000
1173 })
1174 (type: [(am = d puream = 1)]
1175 {exp coef:0} = {
1176 74.840000000 0.03039000
1177 21.230000000 0.17319000
1178 7.297000000 0.44090000
1179 2.549000000 0.56532000
1180 })
1181 (type: [(am = d puream = 1)]
1182 {exp coef:0} = {
1183 0.816500000 1.00000000
1184 })
1185% AUGMENTING FUNCTIONS: (1d)
1186 (type: [(am = d puream = 1)]
1187 {exp coef:0} = {
1188 0.22800000 1.00000000
1189 })
1190 ]
1191%
1192% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1193 arsenic: "6-311G**": [
1194 (type: [am = s]
1195 {exp coef:0} = {
1196 381200.000000000 0.00083327
1197 57240.000000000 0.00621980
1198 13110.000000000 0.03203000
1199 3743.000000000 0.12729000
1200 1238.000000000 0.39132000
1201 456.300000000 0.54581000
1202 })
1203 (type: [am = s]
1204 {exp coef:0} = {
1205 456.300000000 0.18097000
1206 181.400000000 0.62180000
1207 77.070000000 0.24988000
1208 })
1209 (type: [am = s]
1210 {exp coef:0} = {
1211 28.570000000 1.00000000
1212 })
1213 (type: [am = s]
1214 {exp coef:0} = {
1215 12.360000000 1.00000000
1216 })
1217 (type: [am = s]
1218 {exp coef:0} = {
1219 4.117000000 1.00000000
1220 })
1221 (type: [am = s]
1222 {exp coef:0} = {
1223 1.678000000 1.00000000
1224 })
1225 (type: [am = s]
1226 {exp coef:0} = {
1227 0.276100000 1.00000000
1228 })
1229 (type: [am = s]
1230 {exp coef:0} = {
1231 0.110500000 1.00000000
1232 })
1233 (type: [am = p]
1234 {exp coef:0} = {
1235 2528.000000000 0.02227100
1236 597.300000000 0.18199000
1237 190.700000000 0.86133000
1238 })
1239 (type: [am = p]
1240 {exp coef:0} = {
1241 70.960000000 0.34338000
1242 28.890000000 0.50598000
1243 12.130000000 0.26128000
1244 })
1245 (type: [am = p]
1246 {exp coef:0} = {
1247 12.130000000 0.06853600
1248 6.533000000 0.38282000
1249 3.028000000 0.60599000
1250 })
1251 (type: [am = p]
1252 {exp coef:0} = {
1253 1.344000000 1.00000000
1254 })
1255 (type: [am = p]
1256 {exp coef:0} = {
1257 0.582300000 1.00000000
1258 })
1259 (type: [am = p]
1260 {exp coef:0} = {
1261 0.255800000 1.00000000
1262 })
1263 (type: [am = p]
1264 {exp coef:0} = {
1265 0.086510000 1.00000000
1266 })
1267 (type: [(am = d puream = 1)]
1268 {exp coef:0} = {
1269 86.050000000 0.02798900
1270 24.490000000 0.16502000
1271 8.442000000 0.43736000
1272 2.981000000 0.57255000
1273 })
1274 (type: [(am = d puream = 1)]
1275 {exp coef:0} = {
1276 0.979000000 1.00000000
1277 })
1278% AUGMENTING FUNCTIONS: (1d)
1279 (type: [(am = d puream = 1)]
1280 {exp coef:0} = {
1281 0.26400000 1.00000000
1282 })
1283 ]
1284%
1285% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1286 selenium: "6-311G**": [
1287 (type: [am = s]
1288 {exp coef:0} = {
1289 405400.000000000 0.00083100
1290 60850.000000000 0.00623310
1291 13910.000000000 0.03207100
1292 3989.000000000 0.12636000
1293 1324.000000000 0.38899000
1294 487.000000000 0.54888000
1295 })
1296 (type: [am = s]
1297 {exp coef:0} = {
1298 487.000000000 0.17963000
1299 193.200000000 0.62227000
1300 82.190000000 0.25067000
1301 })
1302 (type: [am = s]
1303 {exp coef:0} = {
1304 30.520000000 1.00000000
1305 })
1306 (type: [am = s]
1307 {exp coef:0} = {
1308 13.250000000 1.00000000
1309 })
1310 (type: [am = s]
1311 {exp coef:0} = {
1312 4.510000000 1.00000000
1313 })
1314 (type: [am = s]
1315 {exp coef:0} = {
1316 1.867000000 1.00000000
1317 })
1318 (type: [am = s]
1319 {exp coef:0} = {
1320 0.319000000 1.00000000
1321 })
1322 (type: [am = s]
1323 {exp coef:0} = {
1324 0.112000000 1.00000000
1325 })
1326 (type: [am = p]
1327 {exp coef:0} = {
1328 2706.000000000 0.02214600
1329 638.600000000 0.18180000
1330 203.800000000 0.86155000
1331 })
1332 (type: [am = p]
1333 {exp coef:0} = {
1334 75.960000000 0.34243000
1335 31.020000000 0.50541000
1336 13.050000000 0.26237000
1337 })
1338 (type: [am = p]
1339 {exp coef:0} = {
1340 13.050000000 0.07016300
1341 6.986000000 0.38419000
1342 3.234000000 0.60368000
1343 })
1344 (type: [am = p]
1345 {exp coef:0} = {
1346 1.475000000 1.00000000
1347 })
1348 (type: [am = p]
1349 {exp coef:0} = {
1350 0.727500000 1.00000000
1351 })
1352 (type: [am = p]
1353 {exp coef:0} = {
1354 0.286900000 1.00000000
1355 })
1356 (type: [am = p]
1357 {exp coef:0} = {
1358 0.096790000 1.00000000
1359 })
1360 (type: [(am = d puream = 1)]
1361 {exp coef:0} = {
1362 99.010000000 0.02559600
1363 28.410000000 0.15459000
1364 9.863000000 0.42878000
1365 3.514000000 0.58620000
1366 })
1367 (type: [(am = d puream = 1)]
1368 {exp coef:0} = {
1369 1.171000000 1.00000000
1370 })
1371% AUGMENTING FUNCTIONS: (1d)
1372 (type: [(am = d puream = 1)]
1373 {exp coef:0} = {
1374 0.30500000 1.00000000
1375 })
1376 ]
1377%
1378% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1379 bromine: "6-311G**": [
1380 (type: [am = s]
1381 {exp coef:0} = {
1382 439700.000000000 0.00081300
1383 66030.000000000 0.00628500
1384 15140.000000000 0.03192000
1385 4317.000000000 0.12880000
1386 1414.000000000 0.39460000
1387 523.900000000 0.54130000
1388 })
1389 (type: [am = s]
1390 {exp coef:0} = {
1391 523.900000000 0.18310000
1392 207.700000000 0.61760000
1393 86.540000000 0.25380000
1394 })
1395 (type: [am = s]
1396 {exp coef:0} = {
1397 30.520000000 1.00000000
1398 })
1399 (type: [am = s]
1400 {exp coef:0} = {
1401 12.980000000 1.00000000
1402 })
1403 (type: [am = s]
1404 {exp coef:0} = {
1405 4.412000000 1.00000000
1406 })
1407 (type: [am = s]
1408 {exp coef:0} = {
1409 1.862000000 1.00000000
1410 })
1411 (type: [am = s]
1412 {exp coef:0} = {
1413 0.393200000 1.00000000
1414 })
1415 (type: [am = s]
1416 {exp coef:0} = {
1417 0.140000000 1.00000000
1418 })
1419 (type: [am = p]
1420 {exp coef:0} = {
1421 2957.000000000 0.02226000
1422 700.300000000 0.18020000
1423 224.600000000 0.86240000
1424 })
1425 (type: [am = p]
1426 {exp coef:0} = {
1427 82.590000000 0.34400000
1428 33.190000000 0.50710000
1429 14.200000000 0.25900000
1430 })
1431 (type: [am = p]
1432 {exp coef:0} = {
1433 14.200000000 0.07965000
1434 7.438000000 0.37340000
1435 3.526000000 0.60490000
1436 })
1437 (type: [am = p]
1438 {exp coef:0} = {
1439 1.595000000 1.00000000
1440 })
1441 (type: [am = p]
1442 {exp coef:0} = {
1443 0.846200000 1.00000000
1444 })
1445 (type: [am = p]
1446 {exp coef:0} = {
1447 0.318600000 1.00000000
1448 })
1449 (type: [am = p]
1450 {exp coef:0} = {
1451 0.109600000 1.00000000
1452 })
1453 (type: [(am = d puream = 1)]
1454 {exp coef:0} = {
1455 134.800000000 0.01831000
1456 36.390000000 0.13500000
1457 12.160000000 0.42610000
1458 4.341000000 0.60430000
1459 })
1460 (type: [(am = d puream = 1)]
1461 {exp coef:0} = {
1462 1.535000000 1.00000000
1463 })
1464% AUGMENTING FUNCTIONS: (1d)
1465 (type: [(am = d puream = 1)]
1466 {exp coef:0} = {
1467 0.45100000 1.00000000
1468 })
1469 ]
1470%
1471% BASIS SET: (14s,12p,5d) -> [8s,7p,2d]
1472 krypton: "6-311G**": [
1473 (type: [am = s]
1474 {exp coef:0} = {
1475 456200.000000000 0.00081110
1476 68460.000000000 0.00625520
1477 15650.000000000 0.03202200
1478 4500.000000000 0.12546000
1479 1497.000000000 0.38666000
1480 550.500000000 0.55188000
1481 })
1482 (type: [am = s]
1483 {exp coef:0} = {
1484 550.500000000 0.17711000
1485 218.200000000 0.62248000
1486 92.970000000 0.25279000
1487 })
1488 (type: [am = s]
1489 {exp coef:0} = {
1490 34.590000000 1.00000000
1491 })
1492 (type: [am = s]
1493 {exp coef:0} = {
1494 15.120000000 1.00000000
1495 })
1496 (type: [am = s]
1497 {exp coef:0} = {
1498 5.346000000 1.00000000
1499 })
1500 (type: [am = s]
1501 {exp coef:0} = {
1502 2.273000000 1.00000000
1503 })
1504 (type: [am = s]
1505 {exp coef:0} = {
1506 0.484100000 1.00000000
1507 })
1508 (type: [am = s]
1509 {exp coef:0} = {
1510 0.184900000 1.00000000
1511 })
1512 (type: [am = p]
1513 {exp coef:0} = {
1514 3074.000000000 0.02199800
1515 725.700000000 0.18102000
1516 231.500000000 0.86223000
1517 })
1518 (type: [am = p]
1519 {exp coef:0} = {
1520 86.450000000 0.34155000
1521 35.550000000 0.50255000
1522 15.140000000 0.26453000
1523 })
1524 (type: [am = p]
1525 {exp coef:0} = {
1526 15.140000000 0.07167000
1527 8.031000000 0.39708000
1528 3.799000000 0.58762000
1529 })
1530 (type: [am = p]
1531 {exp coef:0} = {
1532 1.849000000 1.00000000
1533 })
1534 (type: [am = p]
1535 {exp coef:0} = {
1536 0.867600000 1.00000000
1537 })
1538 (type: [am = p]
1539 {exp coef:0} = {
1540 0.332900000 1.00000000
1541 })
1542 (type: [am = p]
1543 {exp coef:0} = {
1544 0.119900000 1.00000000
1545 })
1546 (type: [(am = d puream = 1)]
1547 {exp coef:0} = {
1548 122.500000000 0.02337700
1549 35.370000000 0.14610000
1550 12.390000000 0.42230000
1551 4.496000000 0.59452000
1552 })
1553 (type: [(am = d puream = 1)]
1554 {exp coef:0} = {
1555 1.546000000 1.00000000
1556 })
1557% AUGMENTING FUNCTIONS: (1d)
1558 (type: [(am = d puream = 1)]
1559 {exp coef:0} = {
1560 0.39500000 1.00000000
1561 })
1562 ]
1563)
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