atomes 1.3.1
atomes: an atomic scale modeling tool box
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cp2k_basis.c
Go to the documentation of this file.
1/* This file is part of the 'atomes' software
2
3'atomes' is free software: you can redistribute it and/or modify it under the terms
4of the GNU Affero General Public License as published by the Free Software Foundation,
5either version 3 of the License, or (at your option) any later version.
6
7'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9See the GNU General Public License for more details.
10
11You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12If not, see <https://www.gnu.org/licenses/>
13
14Copyright (C) 2022-2026 by CNRS and University of Strasbourg */
15
21
22/*
23* This file: 'cp2k_basis.c'
24*
25* Contains:
26*
27
28 - CP2K basis set, as delivered with CP2K v9.1
29
30 This file contains 3 tables:
31
32 basis_elem -> the list of chemical elements
33 basis_keys -> the list of keywords
34 cp2k_basis -> finally the complete basis set
35
36*/
37
38#include "global.h"
39
40char * basis_elem[250]={"H",
41"O",
42"Si",
43"H",
44"H",
45"He",
46"He",
47"Li",
48"Li",
49"Be",
50"B",
51"C",
52"N",
53"O",
54"F",
55"Ne",
56"Na",
57"Na",
58"Mg",
59"Al",
60"Si",
61"P",
62"S",
63"Cl",
64"Ar",
65"K",
66"Cu",
67"Cu",
68"Cu",
69"Zn",
70"Br",
71"H",
72"H",
73"He",
74"He",
75"Li",
76"Li",
77"Be",
78"Be",
79"B",
80"C",
81"N",
82"O",
83"F",
84"Ne",
85"Na",
86"Mg",
87"Al",
88"Si",
89"P",
90"S",
91"Cl",
92"Ar",
93"H",
94"H",
95"He",
96"He",
97"Li",
98"Li",
99"Be",
100"Be",
101"B",
102"C",
103"C",
104"N",
105"O",
106"F",
107"Ne",
108"Na",
109"Mg",
110"Al",
111"Si",
112"Si",
113"P",
114"S",
115"Cl",
116"Ar",
117"H",
118"H",
119"He",
120"He",
121"B",
122"C",
123"N",
124"O",
125"F",
126"Ne",
127"Al",
128"Si",
129"P",
130"S",
131"Cl",
132"Ar",
133"H",
134"H",
135"O",
136"F",
137"H",
138"He",
139"Li",
140"Be",
141"B",
142"C",
143"N",
144"O",
145"F",
146"Ne",
147"Na",
148"Mg",
149"Al",
150"Si",
151"P",
152"S",
153"Cl",
154"Ar",
155"H",
156"H",
157"H",
158"H",
159"H",
160"H",
161"He",
162"He",
163"Li",
164"Li",
165"Be",
166"Be",
167"B",
168"C",
169"C",
170"C",
171"N",
172"N",
173"O",
174"O",
175"O",
176"O",
177"F",
178"F",
179"Ne",
180"Ne",
181"Na",
182"Na",
183"Mg",
184"Mg",
185"Al",
186"Al",
187"Si",
188"Si",
189"Si",
190"P",
191"P",
192"S",
193"S",
194"Cl",
195"Ar",
196"K",
197"K",
198"Ca",
199"Sc",
200"Ti",
201"Ti",
202"V",
203"Cr",
204"Mn",
205"Fe",
206"Co",
207"Ni",
208"Ni",
209"Ni",
210"Ni",
211"Ni",
212"Cu",
213"Zn",
214"Zn",
215"Br",
216"Y",
217"Y",
218"Y",
219"Y",
220"Zr",
221"Zr",
222"Zr",
223"Zr",
224"Pt",
225"Pt",
226"Pt",
227"Pt",
228"H",
229"H",
230"H",
231"H",
232"He",
233"He",
234"Li",
235"Li",
236"Be",
237"Be",
238"B",
239"C",
240"N",
241"O",
242"O",
243"F",
244"Ne",
245"Na",
246"Mg",
247"Al",
248"Al",
249"Si",
250"Si",
251"P",
252"S",
253"Cl",
254"Ar",
255"K",
256"K",
257"Ti",
258"Ba",
259"H",
260"H",
261"C",
262"N",
263"O",
264"Mg",
265"Mg",
266"Mg",
267"Si",
268"P",
269"S",
270"Ca",
271"Au",
272"H",
273"He",
274"Li",
275"Be",
276"B",
277"C",
278"N",
279"O",
280"F",
281"Ne",
282"Na",
283"Mg",
284"Al",
285"Si",
286"P",
287"S",
288"Cl",
289"Ar"};
290
291char * basis_keys[250]={"DZ-ANO",
292"DZ-ANO",
293"DZ-ANO",
294"DZV-ALL",
295"DZVP-ALL",
296"DZV-ALL",
297"DZVP-ALL",
298"DZVP-ALL",
299"DZVP-MONTREAL-ALL",
300"DZVP-ALL",
301"DZVP-ALL",
302"DZVP-ALL",
303"DZVP-ALL",
304"DZVP-ALL",
305"DZVP-ALL",
306"DZVP-ALL",
307"DZVP-ALL",
308"DZVP-MONTREAL-ALL",
309"DZVP-ALL",
310"DZVP-ALL",
311"DZVP-ALL",
312"DZVP-ALL",
313"DZVP-ALL",
314"DZVP-ALL",
315"DZVP-ALL",
316"DZVP-ALL",
317"DZVP-MONTREAL-ALL",
318"DZVP-ALL",
319"TZVP-ALL",
320"DZVP-ALL",
321"DZVP-ALL",
322"DZV-ALL-PADE",
323"DZVP-ALL-PADE",
324"DZV-ALL-PADE",
325"DZVP-ALL-PADE",
326"DZV-ALL-PADE",
327"DZVP-ALL-PADE",
328"DZV-ALL-PADE",
329"DZVP-ALL-PADE",
330"DZVP-ALL-PADE",
331"DZVP-ALL-PADE",
332"DZVP-ALL-PADE",
333"DZVP-ALL-PADE",
334"DZVP-ALL-PADE",
335"DZVP-ALL-PADE",
336"DZVP-ALL-PADE",
337"DZVP-ALL-PADE",
338"DZVP-ALL-PADE",
339"DZVP-ALL-PADE",
340"DZVP-ALL-PADE",
341"DZVP-ALL-PADE",
342"DZVP-ALL-PADE",
343"DZVP-ALL-PADE",
344"DZV-ALL-PADE-NEW",
345"DZVP-ALL-PADE-NEW",
346"DZV-ALL-PADE-NEW",
347"DZVP-ALL-PADE-NEW",
348"DZV-ALL-PADE-NEW",
349"DZVP-ALL-PADE-NEW",
350"DZV-ALL-PADE-NEW",
351"DZVP-ALL-PADE-NEW",
352"DZVP-ALL-PADE-NEW",
353"DZVP-ALL-PADE-NEW",
354"DZVP-ALL-PADE-NEW-CONFINED",
355"DZVP-ALL-PADE-NEW",
356"DZVP-ALL-PADE-NEW",
357"DZVP-ALL-PADE-NEW",
358"DZVP-ALL-PADE-NEW",
359"DZVP-ALL-PADE-NEW",
360"DZVP-ALL-PADE-NEW",
361"DZVP-ALL-PADE-NEW",
362"DZVP-ALL-PADE-NEW",
363"DZVP-ALL-PADE-NEW-CONFINED",
364"DZVP-ALL-PADE-NEW",
365"DZVP-ALL-PADE-NEW",
366"DZVP-ALL-PADE-NEW",
367"DZVP-ALL-PADE-NEW",
368"TZV-ALL-PADE",
369"TZVP-ALL-PADE",
370"TZV-ALL-PADE",
371"TZVP-ALL-PADE",
372"TZVP-ALL-PADE",
373"TZVP-ALL-PADE",
374"TZVP-ALL-PADE",
375"TZVP-ALL-PADE",
376"TZVP-ALL-PADE",
377"TZVP-ALL-PADE",
378"TZVP-ALL-PADE",
379"TZVP-ALL-PADE",
380"TZVP-ALL-PADE",
381"TZVP-ALL-PADE",
382"TZVP-ALL-PADE",
383"TZVP-ALL-PADE",
384"DZV-ALL-BLYP",
385"DZVP-ALL-BLYP",
386"TZVP-ALL-BLYP",
387"TZVP-ALL-BLYP",
388"6-31G*",
389"6-31G*",
390"6-31G*",
391"6-31G*",
392"6-31G*",
393"6-31G*",
394"6-31G*",
395"6-31G*",
396"6-31G*",
397"6-31G*",
398"6-31G*",
399"6-31G*",
400"6-31G*",
401"6-31G*",
402"6-31G*",
403"6-31G*",
404"6-31G*",
405"6-31G*",
406"SZV-GTH-PADE",
407"DZV-GTH-PADE",
408"DZV-GTH-PADE-CONFINED",
409"DZVP-GTH-PADE",
410"DZVP-GTH-PADE-CONFINED",
411"MAO-PRIM",
412"DZV-GTH-PADE",
413"DZVP-GTH-PADE",
414"DZV-GTH-PADE",
415"DZVP-GTH-PADE",
416"DZV-GTH-PADE",
417"DZVP-GTH-PADE",
418"DZVP-GTH-PADE",
419"SZV-GTH-PADE",
420"DZVP-GTH-PADE",
421"DZVP-GTH-PADE-CONFINED",
422"SZV-GTH-PADE",
423"DZVP-GTH-PADE",
424"SZV-GTH-PADE",
425"DZVP-GTH-PADE",
426"MAO-PRIM",
427"DZVP-GTH-PADE-CONFINED",
428"SZV-GTH-PADE",
429"DZVP-GTH-PADE",
430"SZV-GTH-PADE",
431"DZVP-GTH-PADE",
432"SZV-GTH-PADE",
433"DZVP-GTH-PADE",
434"DZVP-GTH-PADE",
435"DZVP-GTH-PADE-q2",
436"DZVP-GTH-PADE",
437"DZVP-GTH-PADE-CONFINED",
438"SZV-GTH-PADE",
439"DZVP-GTH-PADE",
440"DZVP-GTH-PADE-CONFINED",
441"SZV-GTH-PADE",
442"DZVP-GTH-PADE",
443"SZV-GTH-PADE",
444"DZVP-GTH-PADE",
445"DZVP-GTH-PADE",
446"DZVP-GTH-PADE",
447"DZVP-GTH-PADE",
448"DZVP-GTH-PADE-CONFINED",
449"DZVP-GTH-PADE",
450"DZV-GTH-PADE",
451"DZV-GTH-PADE",
452"DZV-GTH-PADE-CONFINED",
453"DZV-GTH-PADE",
454"DZV-GTH-PADE",
455"DZV-GTH-PADE",
456"DZV-GTH-PADE",
457"DZV-GTH-PADE",
458"SZV-GTH-PADE",
459"SZV-GTH-PADE-CONFINED",
460"DZV-GTH-PADE",
461"DZV-GTH-PADE-CONFINED",
462"DZV-GTH-PADE-q10",
463"DZV-GTH-PADE",
464"DZV-GTH-PADE",
465"DZV-GTH-PADE-CONFINED",
466"DZVP-GTH-PADE",
467"SZV-GTH-PADE",
468"SZV-GTH-PADE-CONFINED",
469"DZV-GTH-PADE",
470"DZV-GTH-PADE-CONFINED",
471"SZV-GTH-PADE",
472"SZV-GTH-PADE-CONFINED",
473"DZV-GTH-PADE",
474"DZV-GTH-PADE-CONFINED",
475"SZV-GTH-PADE",
476"DZV-GTH-PADE",
477"SZV-GTH-PADE-CONFINED",
478"DZV-GTH-PADE-CONFINED",
479"DZV-GTH-BLYP",
480"DZV-GTH-BLYP-CONFINED",
481"DZVP-GTH-BLYP",
482"DZVP-GTH-BLYP-CONFINED",
483"DZV-GTH-BLYP",
484"DZVP-GTH-BLYP",
485"DZV-GTH-BLYP",
486"DZVP-GTH-BLYP",
487"DZV-GTH-BLYP",
488"DZVP-GTH-BLYP",
489"DZVP-GTH-BLYP",
490"DZVP-GTH-BLYP",
491"DZVP-GTH-BLYP",
492"DZVP-GTH-BLYP",
493"DZVP-GTH-BLYP-CONFINED",
494"DZVP-GTH-BLYP",
495"DZVP-GTH-BLYP",
496"DZVP-GTH-BLYP",
497"DZVP-GTH-BLYP",
498"DZVP-GTH-BLYP",
499"DZVP-GTH-BLYP-CONFINED",
500"DZVP-GTH-BLYP",
501"DZVP-GTH-BLYP-CONFINED",
502"DZVP-GTH-BLYP",
503"DZVP-GTH-BLYP",
504"DZVP-GTH-BLYP",
505"DZVP-GTH-BLYP",
506"DZVP-GTH-BLYP",
507"DZVP-GTH-BLYP-CONFINED",
508"DZV-GTH-BLYP",
509"SZV-GTH-BLYP",
510"DZV-GTH-PBE",
511"DZVP-GTH-PBE",
512"DZVP-GTH-PBE",
513"DZVP-GTH-PBE",
514"DZVP-GTH-PBE",
515"DZVP-GTH-PBE",
516"DZV-GTH-PBE-q10-soft",
517"DZVP-GTH-PBE-q2",
518"DZVP-GTH-PBE",
519"DZVP-GTH-PBE",
520"DZVP-GTH-PBE",
521"DZVP-GTH-PBE",
522"TZ-GTH",
523"TZVDD3DF3PD-GTH-BLYP",
524"TZVDD3DF3PD-GTH-BLYP",
525"TZVDD3DF3PD-GTH-BLYP",
526"TZVDD3DF3PD-GTH-BLYP",
527"TZVDD3DF3PD-GTH-BLYP",
528"TZVDD3DF3PD-GTH-BLYP",
529"TZVDD3DF3PD-GTH-BLYP",
530"TZVDD3DF3PD-GTH-BLYP",
531"TZVDD3DF3PD-GTH-BLYP",
532"TZVDD3DF3PD-GTH-BLYP",
533"TZVDD3DF3PD-GTH-BLYP",
534"TZVDD3DF3PD-GTH-BLYP",
535"TZVDD3DF3PD-GTH-BLYP",
536"TZVDD3DF3PD-GTH-BLYP",
537"TZVDD3DF3PD-GTH-BLYP",
538"TZVDD3DF3PD-GTH-BLYP",
539"TZVDD3DF3PD-GTH-BLYP",
540"TZVDD3DF3PD-GTH-BLYP"};
541
542char * cp2k_basis[250]={"\n"
543"H DZ-ANO\n"
544" 2\n"
545" 1 0 0 8 3\n"
546" 188.6144500000 0.0009639000 -0.0013119000 0.0024224000\n"
547" 28.2765960000 0.0074920000 -0.0103451000 0.0203382000\n"
548" 6.4248300000 0.0375954000 -0.0504953000 0.0896394000\n"
549" 1.8150410000 0.1433950000 -0.2073855000 0.4422907000\n"
550" 0.5910630000 0.3486363000 -0.4350885000 0.5757144000\n"
551" 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000\n"
552" 0.0798910000 0.1651066000 0.3225260000 -0.6721538000\n"
553" 0.0279620000 0.0210229000 0.7072754000 1.1417685000\n"
554" 2 1 1 4 2\n"
555" 2.3050000000 0.1127902000 -0.2108688000\n"
556" 0.8067500000 0.4185075000 -0.5943796000\n"
557" 0.2823620000 0.4700077000 0.0896889000\n"
558" 0.0988270000 0.1826260000 0.8611634000\n"
559"#","\n"
560"O DZ-ANO\n"
561" 3\n"
562" 1 0 0 14 4\n"
563" 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000\n"
564" 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000\n"
565" 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000\n"
566" 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000\n"
567" 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000\n"
568" 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000\n"
569" 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000\n"
570" 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000\n"
571" 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000\n"
572" 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000\n"
573" 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000\n"
574" 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000\n"
575" 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000\n"
576" 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000\n"
577" 2 1 1 9 3\n"
578" 200.0000000000 0.0008933000 -0.0008384000 0.0012618000\n"
579" 46.5333670000 0.0073690000 -0.0068491000 0.0111628000\n"
580" 14.6218090000 0.0349392000 -0.0328505000 0.0518316000\n"
581" 5.3130640000 0.1152985000 -0.1100060000 0.1978845000\n"
582" 2.1025250000 0.2583231000 -0.3135263000 0.5707652000\n"
583" 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000\n"
584" 0.3375970000 0.3238789000 0.2217243000 -0.8982077000\n"
585" 0.1288920000 0.1467989000 0.5622616000 0.2666643000\n"
586" 0.0451120000 0.0336127000 0.3013251000 0.6258994000\n"
587" 3 2 2 4 2\n"
588" 3.7500000000 0.1284934000 -0.2182055000\n"
589" 1.3125000000 0.5211884000 -0.4817695000\n"
590" 0.4593750000 0.4345784000 0.1357595000\n"
591" 0.1607810000 0.1457409000 0.8297734000\n"
592"#","\n"
593"Si DZ-ANO\n"
594" 4\n"
595" 1 0 0 17 5\n"
596" 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800\n"
597" 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500\n"
598" 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200\n"
599" 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800\n"
600" 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200\n"
601" 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300\n"
602" 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000\n"
603" 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000\n"
604" 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100\n"
605" 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100\n"
606" 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000\n"
607" 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000\n"
608" 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000\n"
609" 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000\n"
610" 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000\n"
611" 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600\n"
612" 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000\n"
613" 2 1 1 12 4\n"
614" 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000\n"
615" 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000\n"
616" 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000\n"
617" 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000\n"
618" 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000\n"
619" 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000\n"
620" 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000\n"
621" 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800\n"
622" 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000\n"
623" 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000\n"
624" 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000\n"
625" 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000\n"
626" 3 2 2 5 2\n"
627" 2.0105333000 0.0222105100 -0.0019527000\n"
628" 0.7910981000 0.1035698000 0.1535609200\n"
629" 0.3112787000 0.5081316400 0.4895933200\n"
630" 0.1224809000 0.3511753500 0.1138756000\n"
631" 0.0489924000 0.2507112700 -0.9848990000\n"
632" 4 3 3 2 1\n"
633" 0.8000000000 0.7000000000\n"
634" 0.3000000000 0.4000000000\n"
635"#","\n"
636"H (41) DZV-ALLELECTRON DZV-ALL\n"
637" 2\n"
638" 1 0 0 4 1\n"
639" 50.9991800000 0.0096604760\n"
640" 7.4832180000 0.0737288600\n"
641" 1.7774680000 0.2958581000\n"
642" 0.5193295000 0.7159053000\n"
643" 2 0 0 1 1\n"
644" 0.1541100000 1.0000000000\n"
645"#","\n"
646"H (41/1) DZVP-ALLELECTRON DZVP-ALL\n"
647" 3\n"
648" 1 0 0 4 1\n"
649" 50.9991800000 0.0096604760\n"
650" 7.4832180000 0.0737288600\n"
651" 1.7774680000 0.2958581000\n"
652" 0.5193295000 0.7159053000\n"
653" 2 0 0 1 1\n"
654" 0.1541100000 1.0000000000\n"
655" 2 1 1 1 1\n"
656" 0.7000000000 1.0000000000\n"
657"#","\n"
658"He (51) DZV-ALLELECTRON DZV-ALL\n"
659" 2\n"
660" 1 0 0 5 1\n"
661" 221.3880300000 0.0027491019\n"
662" 33.2619660000 0.0208657650\n"
663" 7.5616549000 0.0970588380\n"
664" 2.0855990000 0.2807288500\n"
665" 0.6143391600 0.4742218300\n"
666" 2 0 0 1 1\n"
667" 0.1829212000 0.3055012900\n"
668"#","\n"
669"He (51/1) DZVP-ALLELECTRON DZVP-ALL\n"
670" 3\n"
671" 1 0 0 5 1\n"
672" 221.3880300000 0.0027491019\n"
673" 33.2619660000 0.0208657650\n"
674" 7.5616549000 0.0970588380\n"
675" 2.0855990000 0.2807288500\n"
676" 0.6143391600 0.4742218300\n"
677" 2 0 0 1 1\n"
678" 0.1829212000 0.3055012900\n"
679" 2 1 1 1 1\n"
680" 0.7000000000 1.0000000000\n"
681"#","\n"
682"Li (6111/311) DZVP-ALLELECTRON DZVP-ALL\n"
683" 7\n"
684" 1 0 0 6 1\n"
685" 605.7054000000 0.0022800000\n"
686" 90.8609100000 0.0174600000\n"
687" 20.6312700000 0.0834000000\n"
688" 5.7384460000 0.2607400000\n"
689" 1.7515260000 0.4726300000\n"
690" 0.5463901000 0.3090700000\n"
691" 2 0 0 1 1\n"
692" 0.8427234000 1.0000000000\n"
693" 3 0 0 1 1\n"
694" 0.0674483300 1.0000000000\n"
695" 4 0 0 1 1\n"
696" 0.0253733200 1.0000000000\n"
697" 2 1 1 3 1\n"
698" 2.7700000000 0.0119900000\n"
699" 0.6300000000 0.0543800000\n"
700" 0.1850000000 0.1724600000\n"
701" 3 1 1 1 1\n"
702" 0.0544000000 1.0000000000\n"
703" 4 1 1 1 1\n"
704" 0.0160000000 1.0000000000\n"
705"#","\n"
706"Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
707" 5\n"
708" 1 0 0 6 1\n"
709" 605.7054000000 -0.0022870220\n"
710" 90.8609100000 -0.0174528000\n"
711" 20.6312700000 -0.0836970200\n"
712" 5.7384460000 -0.2597485000\n"
713" 1.7515260000 -0.4794613000\n"
714" 0.5463901000 -0.3233006000\n"
715" 2 0 0 2 1\n"
716" 0.8427234000 0.0748609200\n"
717" 0.0674483300 -0.6546490000\n"
718" 3 0 0 1 1\n"
719" 0.0253733200 1.0000000000\n"
720" 2 1 1 1 1\n"
721" 0.0773000000 1.0000000000\n"
722" 3 2 2 1 1\n"
723" 0.1220000000 1.0000000000\n"
724"#","\n"
725"Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL\n"
726" 5\n"
727" 1 0 0 6 1\n"
728" 1203.4140000000 0.0020504250\n"
729" 180.2457000000 0.0157077700\n"
730" 40.8000500000 0.0768315300\n"
731" 11.3365400000 0.2480252000\n"
732" 3.5034830000 0.4798452000\n"
733" 1.1091220000 0.3371459000\n"
734" 2 0 0 2 1\n"
735" 1.9593420000 -0.0750455400\n"
736" 0.1652013000 0.5813557000\n"
737" 3 0 0 1 1\n"
738" 0.0552207800 1.0000000000\n"
739" 2 1 1 1 1\n"
740" 0.1500000000 1.0000000000\n"
741" 3 2 2 1 1\n"
742" 0.2500000000 1.0000000000\n"
743"#","\n"
744"B (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
745" 6\n"
746" 1 0 0 6 1\n"
747" 1915.1670000000 -0.0020395200\n"
748" 287.1831000000 -0.0155965800\n"
749" 65.1571700000 -0.0762442400\n"
750" 18.1958300000 -0.2479244000\n"
751" 5.7015380000 -0.4790823000\n"
752" 1.8438370000 -0.3352953000\n"
753" 2 0 0 2 1\n"
754" 3.4914300000 0.0774223700\n"
755" 0.3050560000 -0.5741239000\n"
756" 3 0 0 1 1\n"
757" 0.0964865000 1.0000000000\n"
758" 2 1 1 4 1\n"
759" 11.6874200000 0.0150861200\n"
760" 2.6307750000 0.0888157000\n"
761" 0.7442269000 0.2903682000\n"
762" 0.2304761000 0.4994433000\n"
763" 3 1 1 1 1\n"
764" 0.0699380500 1.0000000000\n"
765" 3 2 2 1 1\n"
766" 0.4000000000 1.0000000000\n"
767"#","\n"
768"C (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
769" 6\n"
770" 1 0 0 6 1\n"
771" 2808.0640000000 0.0020178300\n"
772" 421.1383000000 0.0154332000\n"
773" 95.5866200000 0.0755815500\n"
774" 26.7390000000 0.2478282000\n"
775" 8.4328270000 0.4793725000\n"
776" 2.7605820000 0.3338344000\n"
777" 2 0 0 2 1\n"
778" 5.4470040000 -0.0778407700\n"
779" 0.4792422000 0.5689560000\n"
780" 3 0 0 1 1\n"
781" 0.1461565000 1.0000000000\n"
782" 2 1 1 4 1\n"
783" 18.1308500000 0.0158547300\n"
784" 4.0998830000 0.0956827700\n"
785" 1.1858370000 0.3049119000\n"
786" 0.3685974000 0.4935017000\n"
787" 3 1 1 1 1\n"
788" 0.1097200000 1.0000000000\n"
789" 3 2 2 1 1\n"
790" 0.6000000000 1.0000000000\n"
791"#","\n"
792"N (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
793" 6\n"
794" 1 0 0 6 1\n"
795" 3845.4150000000 0.0020186080\n"
796" 577.5332000000 0.0154077600\n"
797" 131.3198000000 0.0753714000\n"
798" 36.8237800000 0.2482122000\n"
799" 11.6701200000 0.4798274000\n"
800" 3.8542600000 0.3318012000\n"
801" 2 0 0 2 1\n"
802" 7.8295610000 -0.0776668700\n"
803" 0.6877351000 0.5654598000\n"
804" 3 0 0 1 1\n"
805" 0.2040388000 1.0000000000\n"
806" 2 1 1 4 1\n"
807" 26.8098400000 0.0154663100\n"
808" 6.0681540000 0.0964396800\n"
809" 1.7676260000 0.3083610000\n"
810" 0.5466728000 0.4911597000\n"
811" 3 1 1 1 1\n"
812" 0.1587289000 1.0000000000\n"
813" 3 2 2 1 1\n"
814" 0.7000000000 1.0000000000\n"
815"#","\n"
816"O (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
817" 6\n"
818" 1 0 0 6 1\n"
819" 5222.9020000000 -0.0019363720\n"
820" 782.5399000000 -0.0148506700\n"
821" 177.2674000000 -0.0733187000\n"
822" 49.5166900000 -0.2451162000\n"
823" 15.6664400000 -0.4802847000\n"
824" 5.1793600000 -0.3359427000\n"
825" 2 0 0 2 1\n"
826" 10.6014400000 0.0788058200\n"
827" 0.9423171000 -0.5676952000\n"
828" 3 0 0 1 1\n"
829" 0.2774746000 1.0000000000\n"
830" 2 1 1 4 1\n"
831" 33.4241300000 0.0175603300\n"
832" 7.6221710000 0.1076300000\n"
833" 2.2382090000 0.3235255000\n"
834" 0.6867300000 0.4832229000\n"
835" 3 1 1 1 1\n"
836" 0.1938135000 1.0000000000\n"
837" 3 2 2 1 1\n"
838" 0.8000000000 1.0000000000\n"
839"#","\n"
840"F (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
841" 6\n"
842" 1 0 0 6 1\n"
843" 6384.7140000000 -0.0020301590\n"
844" 958.8865000000 -0.0154981000\n"
845" 218.1901000000 -0.0757786900\n"
846" 61.3647300000 -0.2502724000\n"
847" 19.6029000000 -0.4801086000\n"
848" 6.5648830000 -0.3271614000\n"
849" 2 0 0 2 1\n"
850" 13.8106900000 0.0790706600\n"
851" 1.2298670000 -0.5681216000\n"
852" 3 0 0 1 1\n"
853" 0.3584713000 1.0000000000\n"
854" 2 1 1 4 1\n"
855" 42.4699100000 0.0183170400\n"
856" 9.7138810000 0.1124513000\n"
857" 2.8640390000 0.3297771000\n"
858" 0.8746054000 0.4799772000\n"
859" 3 1 1 1 1\n"
860" 0.2425071000 1.0000000000\n"
861" 3 2 2 1 1\n"
862" 1.0000000000 1.0000000000\n"
863"#","\n"
864"Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL\n"
865" 6\n"
866" 1 0 0 6 1\n"
867" 7883.8260000000 0.0020374790\n"
868" 1184.4060000000 0.0155468100\n"
869" 269.6731000000 0.0759637700\n"
870" 75.9416500000 0.2511027000\n"
871" 24.3210900000 0.4804765000\n"
872" 8.1832560000 0.3251142000\n"
873" 2 0 0 2 1\n"
874" 17.4495200000 -0.0790099700\n"
875" 1.5516320000 0.5676274000\n"
876" 3 0 0 1 1\n"
877" 0.4476986000 1.0000000000\n"
878" 2 1 1 4 1\n"
879" 52.9038100000 0.0187910600\n"
880" 12.1233600000 0.1157605000\n"
881" 3.5859220000 0.3342627000\n"
882" 1.0921630000 0.4778038000\n"
883" 3 1 1 1 1\n"
884" 0.2994419000 1.0000000000\n"
885" 3 2 2 1 1\n"
886" 1.2000000000 1.0000000000\n"
887"#","\n"
888"Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
889" 8\n"
890" 1 0 0 6 1\n"
891" 9911.9960000000 0.0019500000\n"
892" 1487.4550000000 0.0148800000\n"
893" 337.9539000000 0.0732600000\n"
894" 94.9139500000 0.2450700000\n"
895" 30.3415000000 0.4787800000\n"
896" 10.1908400000 0.3327300000\n"
897" 2 0 0 3 1\n"
898" 21.2296500000 -0.0917500000\n"
899" 1.9804180000 0.5721000000\n"
900" 0.6188824000 0.4550100000\n"
901" 3 0 0 2 1\n"
902" 0.6991738000 -0.1150200000\n"
903" 0.0618270500 0.6934500000\n"
904" 4 0 0 1 1\n"
905" 0.0237274100 1.0000000000\n"
906" 2 1 1 5 1\n"
907" 73.0853100000 -0.0165900000\n"
908" 16.8645600000 -0.1059900000\n"
909" 5.0553910000 -0.3220200000\n"
910" 1.5920210000 -0.4903600000\n"
911" 0.4702690000 -0.3121800000\n"
912" 3 1 1 2 1\n"
913" 0.1700000000 0.0412900000\n"
914" 0.0647000000 0.4041200000\n"
915" 4 1 1 1 1\n"
916" 0.0170000000 1.0000000000\n"
917" 3 2 2 1 1\n"
918" 0.1169000000 1.0000000000\n"
919"#","\n"
920"Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
921" 8\n"
922" 1 0 0 6 1\n"
923" 9911.9960000000 0.0019504590\n"
924" 1487.4550000000 0.0149171200\n"
925" 337.9539000000 0.0734165800\n"
926" 94.9139500000 0.2456910000\n"
927" 30.3415000000 0.4795611000\n"
928" 10.1908400000 0.3337213000\n"
929" 2 0 0 3 1\n"
930" 21.2296500000 0.0823028800\n"
931" 1.9804180000 -0.5608480000\n"
932" 0.6188824000 -0.5224378000\n"
933" 3 0 0 2 1\n"
934" 0.6991738000 0.0920975500\n"
935" 0.0618270500 -0.6708252000\n"
936" 4 0 0 1 1\n"
937" 0.0237274100 1.0000000000\n"
938" 2 1 1 4 1\n"
939" 73.0853100000 0.0167176300\n"
940" 16.8645600000 0.1065395000\n"
941" 5.0553910000 0.3242217000\n"
942" 1.5920210000 0.4891362000\n"
943" 3 1 1 1 1\n"
944" 0.4702690000 1.0000000000\n"
945" 4 1 1 1 1\n"
946" 0.0647000000 1.0000000000\n"
947" 3 2 2 1 1\n"
948" 0.1169000000 1.0000000000\n"
949"#","\n"
950"Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL\n"
951" 8\n"
952" 1 0 0 6 1\n"
953" 12436.6700000000 -0.0018333240\n"
954" 1862.2230000000 -0.0140828100\n"
955" 421.3745000000 -0.0700956200\n"
956" 117.6930000000 -0.2387718000\n"
957" 37.4314500000 -0.4787377000\n"
958" 12.5054900000 -0.3447773000\n"
959" 2 0 0 3 1\n"
960" 25.4514000000 0.0852139700\n"
961" 2.4528770000 -0.5646916000\n"
962" 0.8051333000 -0.5157275000\n"
963" 3 0 0 2 1\n"
964" 1.0820080000 -0.1113334000\n"
965" 0.1083340000 0.6481452000\n"
966" 4 0 0 1 1\n"
967" 0.0399073500 1.0000000000\n"
968" 2 1 1 4 1\n"
969" 92.4632200000 0.0162715700\n"
970" 21.5017700000 0.1045630000\n"
971" 6.5374420000 0.3224328000\n"
972" 2.1180810000 0.4940399000\n"
973" 3 1 1 1 1\n"
974" 0.6583148000 1.0000000000\n"
975" 4 1 1 1 1\n"
976" 0.1061000000 1.0000000000\n"
977" 3 2 2 1 1\n"
978" 0.1870000000 1.0000000000\n"
979"#","\n"
980"Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
981" 8\n"
982" 1 0 0 6 1\n"
983" 14724.4500000000 0.0018181970\n"
984" 2205.4630000000 0.0139580500\n"
985" 499.3021000000 0.0695009200\n"
986" 139.5901000000 0.2371061000\n"
987" 44.4922800000 0.4776104000\n"
988" 14.9056900000 0.3476339000\n"
989" 2 0 0 3 1\n"
990" 30.0750700000 -0.0878851200\n"
991" 2.9838330000 0.5677370000\n"
992" 1.0209900000 0.5105008000\n"
993" 3 0 0 2 1\n"
994" 1.4927790000 0.1341424000\n"
995" 0.1692291000 -0.6656758000\n"
996" 4 0 0 1 1\n"
997" 0.0617449100 1.0000000000\n"
998" 2 1 1 5 1\n"
999" 127.9161000000 0.0133024200\n"
1000" 29.7767800000 0.0896709600\n"
1001" 9.0917390000 0.2981308000\n"
1002" 3.0009870000 0.4962628000\n"
1003" 0.9695584000 0.3301450000\n"
1004" 3 1 1 2 1\n"
1005" 0.3756001000 0.2050982000\n"
1006" 0.1250989000 0.5518101000\n"
1007" 4 1 1 1 1\n"
1008" 0.0417398100 1.0000000000\n"
1009" 3 2 2 1 1\n"
1010" 0.3000000000 1.0000000000\n"
1011"#","\n"
1012"Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1013" 8\n"
1014" 1 0 0 6 1\n"
1015" 17268.5800000000 -0.0017973950\n"
1016" 2586.6510000000 -0.0137970400\n"
1017" 585.6364000000 -0.0687807200\n"
1018" 163.7736000000 -0.2352508000\n"
1019" 52.2670300000 -0.4766194000\n"
1020" 17.5416800000 -0.3507726000\n"
1021" 2 0 0 3 1\n"
1022" 35.1241400000 0.0902137000\n"
1023" 3.5654230000 -0.5722548000\n"
1024" 1.2591470000 -0.5045537000\n"
1025" 3 0 0 2 1\n"
1026" 1.9470140000 -0.1508352000\n"
1027" 0.2367573000 0.6745594000\n"
1028" 4 0 0 1 1\n"
1029" 0.0858966400 1.0000000000\n"
1030" 2 1 1 5 1\n"
1031" 159.6817000000 -0.0123932000\n"
1032" 37.2581700000 -0.0850800400\n"
1033" 11.4382500000 -0.2905513000\n"
1034" 3.8278340000 -0.4985588000\n"
1035" 1.2679000000 -0.3325624000\n"
1036" 3 1 1 2 1\n"
1037" 0.5344095000 -0.2264369000\n"
1038" 0.1829031000 -0.5553035000\n"
1039" 4 1 1 1 1\n"
1040" 0.0617872600 1.0000000000\n"
1041" 3 2 2 1 1\n"
1042" 0.4500000000 1.0000000000\n"
1043"#","\n"
1044"P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1045" 8\n"
1046" 1 0 0 6 1\n"
1047" 20024.9400000000 -0.0017787230\n"
1048" 2999.4410000000 -0.0136540700\n"
1049" 679.0868000000 -0.0681441600\n"
1050" 189.9439000000 -0.2336137000\n"
1051" 60.6834800000 -0.4757401000\n"
1052" 20.3982300000 -0.3535470000\n"
1053" 2 0 0 3 1\n"
1054" 40.5941600000 -0.0922427200\n"
1055" 4.1972190000 0.5774677000\n"
1056" 1.5192950000 0.4983773000\n"
1057" 3 0 0 2 1\n"
1058" 2.4458590000 0.1631695000\n"
1059" 0.3116159000 -0.6787174000\n"
1060" 4 0 0 1 1\n"
1061" 0.1120101000 1.0000000000\n"
1062" 2 1 1 5 1\n"
1063" 195.3994000000 -0.0116298200\n"
1064" 45.6667500000 -0.0811413200\n"
1065" 14.0730700000 -0.2837707000\n"
1066" 4.7572430000 -0.5004074000\n"
1067" 1.6035060000 -0.3357758000\n"
1068" 3 1 1 2 1\n"
1069" 0.7039432000 -0.2471697000\n"
1070" 0.2451145000 -0.5552025000\n"
1071" 4 1 1 1 1\n"
1072" 0.0831324000 1.0000000000\n"
1073" 3 2 2 1 1\n"
1074" 0.5500000000 1.0000000000\n"
1075"#","\n"
1076"S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1077" 8\n"
1078" 1 0 0 6 1\n"
1079" 23050.0700000000 -0.0017566500\n"
1080" 3451.8660000000 -0.0134893800\n"
1081" 781.2787000000 -0.0674324900\n"
1082" 218.4765000000 -0.2318604000\n"
1083" 69.8326300000 -0.4749416000\n"
1084" 23.4948000000 -0.3564992000\n"
1085" 2 0 0 3 1\n"
1086" 46.4823800000 -0.0940421700\n"
1087" 4.8807490000 0.5828881000\n"
1088" 1.8014760000 0.4923262000\n"
1089" 3 0 0 2 1\n"
1090" 2.9778040000 0.1731553000\n"
1091" 0.3942510000 -0.6854363000\n"
1092" 4 0 0 1 1\n"
1093" 0.1417028000 1.0000000000\n"
1094" 2 1 1 5 1\n"
1095" 231.3313000000 0.0112789100\n"
1096" 54.1461600000 0.0794256900\n"
1097" 16.7576200000 0.2808799000\n"
1098" 5.7193200000 0.5020190000\n"
1099" 1.9560350000 0.3344146000\n"
1100" 3 1 1 2 1\n"
1101" 0.8955913000 0.2646811000\n"
1102" 0.3094227000 0.5496127000\n"
1103" 4 1 1 1 1\n"
1104" 0.1021157000 1.0000000000\n"
1105" 3 2 2 1 1\n"
1106" 0.6500000000 1.0000000000\n"
1107"#","\n"
1108"Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1109" 8\n"
1110" 1 0 0 6 1\n"
1111" 26351.4600000000 0.0017324290\n"
1112" 3945.0570000000 0.0133109400\n"
1113" 892.4384000000 0.0666748300\n"
1114" 249.4174000000 0.2300506000\n"
1115" 79.7215700000 0.4742307000\n"
1116" 26.8311400000 0.3595240000\n"
1117" 2 0 0 3 1\n"
1118" 52.7853000000 -0.0956295900\n"
1119" 5.6156430000 0.5880840000\n"
1120" 2.1059080000 0.4866982000\n"
1121" 3 0 0 2 1\n"
1122" 3.5586150000 0.1806891000\n"
1123" 0.4847981000 -0.6884829000\n"
1124" 4 0 0 1 1\n"
1125" 0.1733310000 1.0000000000\n"
1126" 2 1 1 5 1\n"
1127" 271.0782000000 -0.0109256700\n"
1128" 63.5472100000 -0.0775909100\n"
1129" 19.7371100000 -0.2775159000\n"
1130" 6.7889940000 -0.5031933000\n"
1131" 2.3480300000 -0.3348426000\n"
1132" 3 1 1 2 1\n"
1133" 1.1066860000 -0.2765381000\n"
1134" 0.3829680000 -0.5466768000\n"
1135" 4 1 1 1 1\n"
1136" 0.1251133000 1.0000000000\n"
1137" 3 2 2 1 1\n"
1138" 0.7500000000 1.0000000000\n"
1139"#","\n"
1140"Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL\n"
1141" 8\n"
1142" 1 0 0 6 1\n"
1143" 29505.7700000000 -0.0017375040\n"
1144" 4419.2160000000 -0.0133380900\n"
1145" 1000.5770000000 -0.0667249100\n"
1146" 280.0380000000 -0.2298887000\n"
1147" 89.7120800000 -0.4735744000\n"
1148" 30.2798800000 -0.3599160000\n"
1149" 2 0 0 3 1\n"
1150" 59.5144000000 0.0970257400\n"
1151" 6.3997780000 -0.5933987000\n"
1152" 2.4314710000 -0.4810804000\n"
1153" 3 0 0 2 1\n"
1154" 4.1875360000 -0.1864000000\n"
1155" 0.5832562000 0.6895689000\n"
1156" 4 0 0 1 1\n"
1157" 0.2071081000 1.0000000000\n"
1158" 2 1 1 5 1\n"
1159" 313.0218000000 0.0106753000\n"
1160" 73.4872300000 0.0763095300\n"
1161" 22.8979900000 0.2751271000\n"
1162" 7.9322150000 0.5040719000\n"
1163" 2.7702700000 0.3346271000\n"
1164" 3 1 1 2 1\n"
1165" 1.3318950000 0.2877000000\n"
1166" 0.4618615000 0.5447527000\n"
1167" 4 1 1 1 1\n"
1168" 0.1502194000 1.0000000000\n"
1169" 3 2 2 1 1\n"
1170" 0.8500000000 1.0000000000\n"
1171"#","\n"
1172"K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL\n"
1173" 10\n"
1174" 1 0 0 6 1\n"
1175" 33078.6500000000 0.0017266760\n"
1176" 4954.9020000000 0.0132514200\n"
1177" 1122.1310000000 0.0663142300\n"
1178" 314.2081000000 0.2286724000\n"
1179" 100.7763000000 0.4726698000\n"
1180" 34.0613500000 0.3621416000\n"
1181" 2 0 0 3 1\n"
1182" 66.6029300000 -0.0984506600\n"
1183" 7.2644560000 0.5941619000\n"
1184" 2.8036790000 0.4799139000\n"
1185" 3 0 0 3 1\n"
1186" 4.8324390000 0.1972709000\n"
1187" 0.7058188000 -0.6956473000\n"
1188" 0.2697520000 -0.4228781000\n"
1189" 4 0 0 2 1\n"
1190" 0.3533535000 -0.1246783000\n"
1191" 0.0420916300 0.7383633000\n"
1192" 5 0 0 1 1\n"
1193" 0.0174484800 1.0000000000\n"
1194" 2 1 1 5 1\n"
1195" 367.5115000000 -0.0100333200\n"
1196" 86.2608600000 -0.0727348400\n"
1197" 26.8979700000 -0.2679043000\n"
1198" 9.3541250000 -0.5038367000\n"
1199" 3.2920580000 -0.3426224000\n"
1200" 3 1 1 2 1\n"
1201" 1.6209190000 -0.2952722000\n"
1202" 0.5872493000 -0.5563566000\n"
1203" 4 1 1 1 1\n"
1204" 0.2046941000 1.0000000000\n"
1205" 5 1 1 1 1\n"
1206" 0.0408000000 1.0000000000\n"
1207" 3 2 2 1 1\n"
1208" 0.0741000000 1.0000000000\n"
1209"#","\n"
1210"Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL\n"
1211" 10\n"
1212" 1 0 0 6 1\n"
1213" 80289.6200000000 -0.0016562160\n"
1214" 12027.3400000000 -0.0127092500\n"
1215" 2724.2580000000 -0.0638517700\n"
1216" 763.5617000000 -0.2221154000\n"
1217" 246.0646000000 -0.4686049000\n"
1218" 83.8683600000 -0.3733793000\n"
1219" 2 0 0 3 1\n"
1220" 161.7973000000 0.1066759000\n"
1221" 18.7253700000 -0.6245943000\n"
1222" 7.6364160000 -0.4496724000\n"
1223" 3 0 0 3 1\n"
1224" 14.1508300000 -0.2198077000\n"
1225" 2.2528310000 0.7108760000\n"
1226" 0.8644886000 0.4206572000\n"
1227" 4 0 0 2 1\n"
1228" 1.2230960000 0.1303169000\n"
1229" 0.1429771000 -0.5708601000\n"
1230" 5 0 0 1 1\n"
1231" 0.0504603300 1.0000000000\n"
1232" 2 1 1 5 1\n"
1233" 1002.9740000000 0.0089143100\n"
1234" 236.6253000000 0.0669704300\n"
1235" 74.8923200000 0.2584147000\n"
1236" 26.9312500000 0.5070620000\n"
1237" 9.9267760000 0.3407511000\n"
1238" 3 1 1 3 1\n"
1239" 5.3446650000 0.3313745000\n"
1240" 2.0247480000 0.5459871000\n"
1241" 0.7366331000 0.2494767000\n"
1242" 4 1 1 1 1\n"
1243" 0.1410000000 1.0000000000\n"
1244" 3 2 2 4 1\n"
1245" 31.8126700000 -0.0668891400\n"
1246" 8.6058710000 -0.2907401000\n"
1247" 2.6093410000 -0.4984195000\n"
1248" 0.6852135000 -0.4697251000\n"
1249" 4 2 2 1 1\n"
1250" 0.1100000000 1.0000000000\n"
1251"#","\n"
1252"Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL\n"
1253" 10\n"
1254" 1 0 0 6 1\n"
1255" 80289.6200000000 0.0016500000\n"
1256" 12027.3400000000 0.0127400000\n"
1257" 2724.2580000000 0.0634300000\n"
1258" 763.5617000000 0.2238400000\n"
1259" 246.0646000000 0.4469700000\n"
1260" 83.8683600000 0.3432300000\n"
1261" 2 0 0 3 1\n"
1262" 161.7973000000 -0.0836100000\n"
1263" 18.7253700000 0.7573900000\n"
1264" 7.6364160000 0.5060700000\n"
1265" 3 0 0 3 1\n"
1266" 14.1508300000 -0.1441800000\n"
1267" 2.2528310000 0.8250000000\n"
1268" 0.8644886000 0.4798900000\n"
1269" 4 0 0 2 1\n"
1270" 1.2230960000 -0.0785900000\n"
1271" 0.1429771000 0.5949100000\n"
1272" 5 0 0 1 1\n"
1273" 0.0504603300 1.0000000000\n"
1274" 2 1 1 5 1\n"
1275" 1002.9740000000 0.0089100000\n"
1276" 236.6253000000 0.0666800000\n"
1277" 74.8923200000 0.2569800000\n"
1278" 26.9312500000 0.5058100000\n"
1279" 9.9267760000 0.3376600000\n"
1280" 3 1 1 3 1\n"
1281" 5.3446650000 0.3484300000\n"
1282" 2.0247480000 0.5954700000\n"
1283" 0.7366331000 0.2609100000\n"
1284" 4 1 1 1 1\n"
1285" 0.1410000000 1.0000000000\n"
1286" 3 2 2 4 1\n"
1287" 31.8126700000 0.0636900000\n"
1288" 8.6058710000 0.2755200000\n"
1289" 2.6093410000 0.4756400000\n"
1290" 0.6852135000 0.4480200000\n"
1291" 4 2 2 1 1\n"
1292" 0.1100000000 1.0000000000\n"
1293"#","\n"
1294"Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL\n"
1295" 13\n"
1296" 1 0 0 6 1\n"
1297" 80289.6200000000 0.0016500000\n"
1298" 12027.3400000000 0.0127400000\n"
1299" 2724.2580000000 0.0634300000\n"
1300" 763.5617000000 0.2238400000\n"
1301" 246.0646000000 0.4469700000\n"
1302" 83.8683600000 0.3432300000\n"
1303" 2 0 0 3 1\n"
1304" 161.7973000000 -0.0836100000\n"
1305" 18.7253700000 0.7573900000\n"
1306" 7.6364160000 0.5060700000\n"
1307" 3 0 0 3 1\n"
1308" 14.1508300000 -0.1441800000\n"
1309" 2.2528310000 0.8250000000\n"
1310" 0.8644886000 0.4798900000\n"
1311" 4 0 0 1 1\n"
1312" 1.2230960000 1.0000000000\n"
1313" 5 0 0 1 1\n"
1314" 0.1429771000 1.0000000000\n"
1315" 6 0 0 1 1\n"
1316" 0.0504603300 1.0000000000\n"
1317" 2 1 1 5 1\n"
1318" 1002.9740000000 0.0089100000\n"
1319" 236.6253000000 0.0666800000\n"
1320" 74.8923200000 0.2569800000\n"
1321" 26.9312500000 0.5058100000\n"
1322" 9.9267760000 0.3376600000\n"
1323" 3 1 1 2 1\n"
1324" 5.3446650000 0.3484300000\n"
1325" 2.0247480000 0.5954700000\n"
1326" 4 1 1 1 1\n"
1327" 0.7366331000 1.0000000000\n"
1328" 5 1 1 1 1\n"
1329" 0.1410000000 1.0000000000\n"
1330" 3 2 2 3 1\n"
1331" 31.8126700000 0.0636900000\n"
1332" 8.6058710000 0.2755200000\n"
1333" 2.6093410000 0.4756400000\n"
1334" 4 2 2 1 1\n"
1335" 0.6852135000 1.0000000000\n"
1336" 5 2 2 1 1\n"
1337" 0.1100000000 1.0000000000\n"
1338"#","\n"
1339"Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL\n"
1340" 10\n"
1341" 1 0 0 6 1\n"
1342" 82904.2200000000 -0.0017313190\n"
1343" 12444.2300000000 -0.0132328300\n"
1344" 2829.8530000000 -0.0658900700\n"
1345" 797.8929000000 -0.2261988000\n"
1346" 259.0647000000 -0.4683912000\n"
1347" 89.0795100000 -0.3669156000\n"
1348" 2 0 0 3 1\n"
1349" 173.6817000000 -0.1071624000\n"
1350" 20.1665000000 0.6264982000\n"
1351" 8.2470820000 0.4478206000\n"
1352" 3 0 0 3 1\n"
1353" 15.3165800000 -0.2212375000\n"
1354" 2.4557490000 0.7091911000\n"
1355" 0.9548777000 0.4224147000\n"
1356" 4 0 0 2 1\n"
1357" 1.4100030000 -0.1404652000\n"
1358" 0.1693441000 0.6012745000\n"
1359" 5 0 0 1 1\n"
1360" 0.0592210000 1.0000000000\n"
1361" 2 1 1 5 1\n"
1362" 1085.1780000000 0.0088260260\n"
1363" 256.1809000000 0.0664454900\n"
1364" 81.1402500000 0.2574246000\n"
1365" 29.2225200000 0.5071455000\n"
1366" 10.7937000000 0.3414356000\n"
1367" 3 1 1 3 1\n"
1368" 5.8412900000 0.3312126000\n"
1369" 2.2263660000 0.5463760000\n"
1370" 0.8211640000 0.2468144000\n"
1371" 4 1 1 1 1\n"
1372" 0.1690000000 1.0000000000\n"
1373" 3 2 2 4 1\n"
1374" 38.0934700000 -0.0606966400\n"
1375" 10.4237600000 -0.2760500000\n"
1376" 3.2532520000 -0.4982638000\n"
1377" 0.9097528000 -0.4689898000\n"
1378" 4 2 2 1 1\n"
1379" 0.1720000000 1.0000000000\n"
1380"#","\n"
1381"Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL\n"
1382" 11\n"
1383" 1 0 0 6 1\n"
1384" 115354.1000000000 0.0016893780\n"
1385" 17308.3900000000 0.0129218500\n"
1386" 3932.8540000000 0.0645566100\n"
1387" 1107.7720000000 0.2228721000\n"
1388" 359.6334000000 0.4668337000\n"
1389" 123.6999000000 0.3726870000\n"
1390" 2 0 0 3 1\n"
1391" 239.1218000000 0.1093640000\n"
1392" 28.2681300000 -0.6294377000\n"
1393" 11.7505700000 -0.4449871000\n"
1394" 3 0 0 3 1\n"
1395" 21.8299600000 0.2318734000\n"
1396" 3.6088260000 -0.7272457000\n"
1397" 1.5164870000 -0.4055866000\n"
1398" 4 0 0 2 1\n"
1399" 2.5209370000 0.2202626000\n"
1400" 0.4093415000 -0.7163121000\n"
1401" 5 0 0 1 1\n"
1402" 0.1530953000 1.0000000000\n"
1403" 2 1 1 5 1\n"
1404" 1580.3740000000 0.0081757200\n"
1405" 373.0976000000 0.0625525000\n"
1406" 118.3523000000 0.2484745000\n"
1407" 42.8589600000 0.5054137000\n"
1408" 15.9778700000 0.3523443000\n"
1409" 3 1 1 3 1\n"
1410" 8.7533270000 0.3283504000\n"
1411" 3.5160330000 0.5437991000\n"
1412" 1.4307380000 0.2357859000\n"
1413" 4 1 1 2 1\n"
1414" 0.7091507000 -0.3244162000\n"
1415" 0.2656835000 -0.5395416000\n"
1416" 5 1 1 1 1\n"
1417" 0.0943995000 1.0000000000\n"
1418" 3 2 2 4 1\n"
1419" 61.5144200000 0.0595776800\n"
1420" 17.1619800000 0.2843781000\n"
1421" 5.5384710000 0.5281856000\n"
1422" 1.6848170000 0.4047724000\n"
1423" 4 2 2 1 1\n"
1424" 0.3620000000 1.0000000000\n"
1425"#","\n"
1426"H DZV-ALL-PADE\n"
1427" 1\n"
1428" 1 0 0 5 2\n"
1429" 47.6766821949 -0.0039912598 0.0000000000\n"
1430" 7.2138252786 -0.0254871433 0.0000000000\n"
1431" 1.6553477814 -0.1498103667 0.0000000000\n"
1432" 0.4620756821 -0.2465524925 0.0000000000\n"
1433" 0.1633279056 -0.6895969065 1.0000000000\n"
1434"#","\n"
1435"H DZVP-ALL-PADE\n"
1436" 2\n"
1437" 1 0 0 5 2\n"
1438" 47.6766821949 -0.0039912598 0.0000000000\n"
1439" 7.2138252786 -0.0254871433 0.0000000000\n"
1440" 1.6553477814 -0.1498103667 0.0000000000\n"
1441" 0.4620756821 -0.2465524925 0.0000000000\n"
1442" 0.1633279056 -0.6895969065 1.0000000000\n"
1443" 2 1 1 1 1\n"
1444" 0.7000000000 1.0000000000\n"
1445"#","\n"
1446"He DZV-ALL-PADE\n"
1447" 1\n"
1448" 1 0 0 6 2\n"
1449" 204.6501154200 0.0030044482 0.0000000000\n"
1450" 31.4140748450 0.0221284099 0.0000000000\n"
1451" 7.2438462856 0.1007469582 0.0000000000\n"
1452" 2.0171174742 0.2853415709 0.0000000000\n"
1453" 0.5990792530 0.4724594508 0.0000000000\n"
1454" 0.1799489287 0.2977187692 1.0000000000\n"
1455"#","\n"
1456"He DZVP-ALL-PADE\n"
1457" 2\n"
1458" 1 0 0 6 2\n"
1459" 204.6501154200 0.0030044482 0.0000000000\n"
1460" 31.4140748450 0.0221284099 0.0000000000\n"
1461" 7.2438462856 0.1007469582 0.0000000000\n"
1462" 2.0171174742 0.2853415709 0.0000000000\n"
1463" 0.5990792530 0.4724594508 0.0000000000\n"
1464" 0.1799489287 0.2977187692 1.0000000000\n"
1465" 2 1 1 1 1\n"
1466" 0.7000000000 1.0000000000\n"
1467"#","\n"
1468"Li DZV-ALL-PADE\n"
1469" 1\n"
1470" 1 0 0 9 3\n"
1471" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000\n"
1472" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000\n"
1473" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000\n"
1474" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000\n"
1475" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000\n"
1476" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000\n"
1477" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000\n"
1478" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000\n"
1479" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000\n"
1480"#","\n"
1481"Li DZVP-ALL-PADE\n"
1482" 1\n"
1483" 1 0 1 9 3 1\n"
1484" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000\n"
1485" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000\n"
1486" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000\n"
1487" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000\n"
1488" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000\n"
1489" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000\n"
1490" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000\n"
1491" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000\n"
1492" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000\n"
1493"#","\n"
1494"Be DZV-ALL-PADE\n"
1495" 1\n"
1496" 1 0 0 9 3\n"
1497" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000\n"
1498" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000\n"
1499" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000\n"
1500" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000\n"
1501" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000\n"
1502" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000\n"
1503" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000\n"
1504" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000\n"
1505" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000\n"
1506"#","\n"
1507"Be DZVP-ALL-PADE\n"
1508" 1\n"
1509" 1 0 1 9 3 1\n"
1510" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000\n"
1511" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000\n"
1512" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000\n"
1513" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000\n"
1514" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000\n"
1515" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000\n"
1516" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000\n"
1517" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000\n"
1518" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000\n"
1519"#","\n"
1520"B DZVP-ALL-PADE\n"
1521" 2\n"
1522" 1 0 1 9 3 3\n"
1523" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1524" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1525" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1526" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1527" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000\n"
1528" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000\n"
1529" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000\n"
1530" 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000\n"
1531" 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000\n"
1532" 3 2 2 1 1\n"
1533" 0.4000000000 1.0000000000\n"
1534"#","\n"
1535"C DZVP-ALL-PADE\n"
1536" 2\n"
1537" 1 0 1 9 3 3\n"
1538" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1539" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1540" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1541" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1542" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000\n"
1543" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000\n"
1544" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000\n"
1545" 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000\n"
1546" 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000\n"
1547" 3 2 2 1 1\n"
1548" 0.6000000000 1.0000000000\n"
1549"#","\n"
1550"N DZVP-ALL-PADE\n"
1551" 2\n"
1552" 1 0 1 9 3 3\n"
1553" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1554" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1555" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1556" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1557" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000\n"
1558" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000\n"
1559" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000\n"
1560" 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000\n"
1561" 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000\n"
1562" 3 2 2 1 1\n"
1563" 0.7000000000 1.0000000000\n"
1564"#","\n"
1565"O DZVP-ALL-PADE\n"
1566" 2\n"
1567" 1 0 1 9 3 3\n"
1568" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1569" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1570" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1571" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1572" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000\n"
1573" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000\n"
1574" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000\n"
1575" 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000\n"
1576" 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000\n"
1577" 3 2 2 1 1\n"
1578" 0.8000000000 1.0000000000\n"
1579"#","\n"
1580"F DZVP-ALL-PADE\n"
1581" 2\n"
1582" 1 0 1 9 3 3\n"
1583" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1584" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1585" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1586" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1587" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000\n"
1588" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000\n"
1589" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000\n"
1590" 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000\n"
1591" 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000\n"
1592" 3 2 2 1 1\n"
1593" 1.0000000000 1.0000000000\n"
1594"#","\n"
1595"Ne DZVP-ALL-PADE\n"
1596" 2\n"
1597" 1 0 1 9 3 3\n"
1598" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1599" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1600" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1601" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1602" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000\n"
1603" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000\n"
1604" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000\n"
1605" 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000\n"
1606" 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000\n"
1607" 3 2 2 1 1\n"
1608" 1.2000000000 1.0000000000\n"
1609"#","\n"
1610"Na DZVP-ALL-PADE\n"
1611" 2\n"
1612" 1 0 1 12 4 4\n"
1613" 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1614" 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1615" 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1616" 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000\n"
1617" 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000\n"
1618" 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000\n"
1619" 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000\n"
1620" 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000\n"
1621" 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000\n"
1622" 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000\n"
1623" 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000\n"
1624" 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000\n"
1625" 3 2 2 1 1\n"
1626" 0.1169000000 1.0000000000\n"
1627"#","\n"
1628"Mg DZVP-ALL-PADE\n"
1629" 2\n"
1630" 1 0 1 12 4 4\n"
1631" 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1632" 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1633" 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1634" 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000\n"
1635" 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000\n"
1636" 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000\n"
1637" 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000\n"
1638" 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000\n"
1639" 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000\n"
1640" 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000\n"
1641" 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000\n"
1642" 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000\n"
1643" 3 2 2 1 1\n"
1644" 0.1870000000 1.0000000000\n"
1645"#","\n"
1646"Al DZVP-ALL-PADE\n"
1647" 2\n"
1648" 1 0 1 12 4 4\n"
1649" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1650" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1651" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1652" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000\n"
1653" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000\n"
1654" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000\n"
1655" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000\n"
1656" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000\n"
1657" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000\n"
1658" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000\n"
1659" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000\n"
1660" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000\n"
1661" 3 2 2 1 1\n"
1662" 0.3000000000 1.0000000000\n"
1663"#","\n"
1664"Si DZVP-ALL-PADE\n"
1665" 2\n"
1666" 1 0 1 12 4 4\n"
1667" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1668" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1669" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1670" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000\n"
1671" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000\n"
1672" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000\n"
1673" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000\n"
1674" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000\n"
1675" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000\n"
1676" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000\n"
1677" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000\n"
1678" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000\n"
1679" 3 2 2 1 1\n"
1680" 0.4500000000 1.0000000000\n"
1681"#","\n"
1682"P DZVP-ALL-PADE\n"
1683" 2\n"
1684" 1 0 1 12 4 4\n"
1685" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1686" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1687" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1688" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000\n"
1689" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000\n"
1690" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000\n"
1691" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000\n"
1692" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000\n"
1693" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000\n"
1694" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000\n"
1695" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000\n"
1696" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000\n"
1697" 3 2 2 1 1\n"
1698" 0.5500000000 1.0000000000\n"
1699"#","\n"
1700"S DZVP-ALL-PADE\n"
1701" 2\n"
1702" 1 0 1 12 4 4\n"
1703" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1704" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1705" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1706" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000\n"
1707" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000\n"
1708" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000\n"
1709" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000\n"
1710" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000\n"
1711" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000\n"
1712" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000\n"
1713" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000\n"
1714" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000\n"
1715" 3 2 2 1 1\n"
1716" 0.6500000000 1.0000000000\n"
1717"#","\n"
1718"Cl DZVP-ALL-PADE\n"
1719" 2\n"
1720" 1 0 1 12 4 4\n"
1721" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1722" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1723" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1724" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000\n"
1725" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000\n"
1726" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000\n"
1727" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000\n"
1728" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000\n"
1729" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000\n"
1730" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000\n"
1731" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000\n"
1732" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000\n"
1733" 3 2 2 1 1\n"
1734" 0.7500000000 1.0000000000\n"
1735"#","\n"
1736"Ar DZVP-ALL-PADE\n"
1737" 2\n"
1738" 1 0 1 12 4 4\n"
1739" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1740" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1741" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1742" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000\n"
1743" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000\n"
1744" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000\n"
1745" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000\n"
1746" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000\n"
1747" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000\n"
1748" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000\n"
1749" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000\n"
1750" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000\n"
1751" 3 2 2 1 1\n"
1752" 0.8500000000 1.0000000000\n"
1753"#","\n"
1754"H DZV-ALL-PADE-NEW\n"
1755" 1\n"
1756" 1 0 0 5 2\n"
1757" 47.6766821949 -0.0039912598 0.0000000000\n"
1758" 7.2138252786 -0.0254871433 0.0000000000\n"
1759" 1.6553477814 -0.1498103667 0.0000000000\n"
1760" 0.4620756821 -0.2465524925 0.0000000000\n"
1761" 0.1633279056 -0.6895969065 1.0000000000\n"
1762"#","\n"
1763"H DZVP-ALL-PADE-NEW\n"
1764" 2\n"
1765" 1 0 0 5 2\n"
1766" 47.6766821949 -0.0039912598 0.0000000000\n"
1767" 7.2138252786 -0.0254871433 0.0000000000\n"
1768" 1.6553477814 -0.1498103667 0.0000000000\n"
1769" 0.4620756821 -0.2465524925 0.0000000000\n"
1770" 0.1633279056 -0.6895969065 1.0000000000\n"
1771" 2 1 1 1 1\n"
1772" 0.7000000000 1.0000000000\n"
1773"#","\n"
1774"He DZV-ALL-PADE-NEW\n"
1775" 1\n"
1776" 1 0 0 6 2\n"
1777" 204.6501154200 0.0030044482 0.0000000000\n"
1778" 31.4140748450 0.0221284099 0.0000000000\n"
1779" 7.2438462856 0.1007469582 0.0000000000\n"
1780" 2.0171174742 0.2853415709 0.0000000000\n"
1781" 0.5990792530 0.4724594508 0.0000000000\n"
1782" 0.1799489287 0.2977187692 1.0000000000\n"
1783"#","\n"
1784"He DZVP-ALL-PADE-NEW\n"
1785" 2\n"
1786" 1 0 0 6 2\n"
1787" 204.6501154200 0.0030044482 0.0000000000\n"
1788" 31.4140748450 0.0221284099 0.0000000000\n"
1789" 7.2438462856 0.1007469582 0.0000000000\n"
1790" 2.0171174742 0.2853415709 0.0000000000\n"
1791" 0.5990792530 0.4724594508 0.0000000000\n"
1792" 0.1799489287 0.2977187692 1.0000000000\n"
1793" 2 1 1 1 1\n"
1794" 0.7000000000 1.0000000000\n"
1795"#","\n"
1796"Li DZV-ALL-PADE-NEW\n"
1797" 1\n"
1798" 1 0 0 9 3\n"
1799" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000\n"
1800" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000\n"
1801" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000\n"
1802" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000\n"
1803" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000\n"
1804" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000\n"
1805" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000\n"
1806" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000\n"
1807" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000\n"
1808"#","\n"
1809"Li DZVP-ALL-PADE-NEW\n"
1810" 1\n"
1811" 1 0 1 9 3 2\n"
1812" 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000\n"
1813" 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000\n"
1814" 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000\n"
1815" 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000\n"
1816" 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000\n"
1817" 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000\n"
1818" 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000\n"
1819" 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000\n"
1820" 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000\n"
1821"#","\n"
1822"Be DZV-ALL-PADE-NEW\n"
1823" 1\n"
1824" 1 0 0 9 3\n"
1825" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000\n"
1826" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000\n"
1827" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000\n"
1828" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000\n"
1829" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000\n"
1830" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000\n"
1831" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000\n"
1832" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000\n"
1833" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000\n"
1834"#","\n"
1835"Be DZVP-ALL-PADE-NEW\n"
1836" 1\n"
1837" 1 0 1 9 3 2\n"
1838" 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000\n"
1839" 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000\n"
1840" 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000\n"
1841" 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000\n"
1842" 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000\n"
1843" 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000\n"
1844" 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000\n"
1845" 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000\n"
1846" 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000\n"
1847"#","\n"
1848"B DZVP-ALL-PADE-NEW\n"
1849" 2\n"
1850" 1 0 1 9 3 2\n"
1851" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000\n"
1852" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000\n"
1853" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000\n"
1854" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000\n"
1855" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000\n"
1856" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000\n"
1857" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000\n"
1858" 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000\n"
1859" 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000\n"
1860" 3 2 2 1 1\n"
1861" 0.4000000000 1.0000000000\n"
1862"#","\n"
1863"C DZVP-ALL-PADE-NEW\n"
1864" 2\n"
1865" 1 0 1 9 3 2\n"
1866" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000\n"
1867" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000\n"
1868" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000\n"
1869" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000\n"
1870" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000\n"
1871" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000\n"
1872" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000\n"
1873" 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000\n"
1874" 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000\n"
1875" 3 2 2 1 1\n"
1876" 0.6000000000 1.0000000000\n"
1877"#","\n"
1878"C DZVP-ALL-PADE-NEW-CONFINED\n"
1879" 2\n"
1880" 1 0 1 9 3 2\n"
1881" 4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000\n"
1882" 743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000\n"
1883" 176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000\n"
1884" 51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000\n"
1885" 16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000\n"
1886" 5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000\n"
1887" 1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000\n"
1888" 0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000\n"
1889" 0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000\n"
1890" 3 2 2 1 1\n"
1891" 0.6000000000 1.0000000000\n"
1892"#","\n"
1893"N DZVP-ALL-PADE-NEW\n"
1894" 2\n"
1895" 1 0 1 9 3 2\n"
1896" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000\n"
1897" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000\n"
1898" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000\n"
1899" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000\n"
1900" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000\n"
1901" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000\n"
1902" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000\n"
1903" 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000\n"
1904" 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000\n"
1905" 3 2 2 1 1\n"
1906" 0.7000000000 1.0000000000\n"
1907"#","\n"
1908"O DZVP-ALL-PADE-NEW\n"
1909" 2\n"
1910" 1 0 1 9 3 2\n"
1911" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000\n"
1912" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000\n"
1913" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000\n"
1914" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000\n"
1915" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000\n"
1916" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000\n"
1917" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000\n"
1918" 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000\n"
1919" 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000\n"
1920" 3 2 2 1 1\n"
1921" 0.8000000000 1.0000000000\n"
1922"#","\n"
1923"F DZVP-ALL-PADE-NEW\n"
1924" 2\n"
1925" 1 0 1 9 3 2\n"
1926" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000\n"
1927" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000\n"
1928" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000\n"
1929" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000\n"
1930" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000\n"
1931" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000\n"
1932" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000\n"
1933" 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000\n"
1934" 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000\n"
1935" 3 2 2 1 1\n"
1936" 1.0000000000 1.0000000000\n"
1937"#","\n"
1938"Ne DZVP-ALL-PADE-NEW\n"
1939" 2\n"
1940" 1 0 1 9 3 2\n"
1941" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000\n"
1942" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000\n"
1943" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000\n"
1944" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000\n"
1945" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000\n"
1946" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000\n"
1947" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000\n"
1948" 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000\n"
1949" 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000\n"
1950" 3 2 2 1 1\n"
1951" 1.2000000000 1.0000000000\n"
1952"#","\n"
1953"Na DZVP-ALL-PADE-NEW\n"
1954" 2\n"
1955" 1 0 1 12 4 3\n"
1956" 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1957" 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1958" 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1959" 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000\n"
1960" 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000\n"
1961" 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000\n"
1962" 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000\n"
1963" 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000\n"
1964" 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000\n"
1965" 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000\n"
1966" 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000\n"
1967" 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000\n"
1968" 3 2 2 1 1\n"
1969" 0.1169000000 1.0000000000\n"
1970"#","\n"
1971"Mg DZVP-ALL-PADE-NEW\n"
1972" 2\n"
1973" 1 0 1 12 4 3\n"
1974" 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1975" 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1976" 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1977" 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000\n"
1978" 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000\n"
1979" 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000\n"
1980" 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000\n"
1981" 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000\n"
1982" 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000\n"
1983" 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 0.0000000000 0.0000000000\n"
1984" 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 1.0000000000 0.0000000000\n"
1985" 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 1.0000000000\n"
1986" 3 2 2 1 1\n"
1987" 0.1870000000 1.0000000000\n"
1988"#","\n"
1989"Al DZVP-ALL-PADE-NEW\n"
1990" 2\n"
1991" 1 0 1 12 4 3\n"
1992" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1993" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1994" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
1995" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000\n"
1996" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000\n"
1997" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000\n"
1998" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000\n"
1999" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000\n"
2000" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000\n"
2001" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000\n"
2002" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000\n"
2003" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000\n"
2004" 3 2 2 1 1\n"
2005" 0.3000000000 1.0000000000\n"
2006"#","\n"
2007"Si DZVP-ALL-PADE-NEW\n"
2008" 2\n"
2009" 1 0 1 12 4 3\n"
2010" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2011" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2012" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2013" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000\n"
2014" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000\n"
2015" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000\n"
2016" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000\n"
2017" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000\n"
2018" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000\n"
2019" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000\n"
2020" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000\n"
2021" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000\n"
2022" 3 2 2 1 1\n"
2023" 0.4500000000 1.0000000000\n"
2024"#","\n"
2025"Si DZVP-ALL-PADE-NEW-CONFINED\n"
2026" 2\n"
2027" 1 0 1 12 4 3\n"
2028" 34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2029" 5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2030" 1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2031" 437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000\n"
2032" 145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000\n"
2033" 52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000\n"
2034" 20.1350286776 -0.3395538298 -0.1966123125 -0.0622802590 0.0000000000 -0.1384353363 0.0369505072 0.0000000000\n"
2035" 7.7970699880 -0.0514349592 0.1015781624 0.0362142447 0.0000000000 -0.3280724073 0.0855552742 0.0000000000\n"
2036" 3.0126365952 0.0007938866 0.6138991409 0.2684108647 0.0000000000 -0.4389286243 0.1342617724 0.0000000000\n"
2037" 1.1536933283 0.0000152963 0.4217267721 0.3164997698 0.0000000000 -0.2544553578 -0.0014632113 0.0000000000\n"
2038" 0.3215383280 -0.0000675058 0.0171213835 -0.5537569632 0.0000000000 -0.0222713737 -0.4583562382 0.0000000000\n"
2039" 0.1132249636 0.0000282717 -0.0013106938 -0.6608856513 1.0000000000 0.0035467037 -0.6194427763 1.0000000000\n"
2040" 3 2 2 1 1\n"
2041" 0.4500000000 1.0000000000\n"
2042"#","\n"
2043"P DZVP-ALL-PADE-NEW\n"
2044" 2\n"
2045" 1 0 1 12 4 3\n"
2046" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2047" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2048" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2049" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000\n"
2050" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000\n"
2051" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000\n"
2052" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000\n"
2053" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000\n"
2054" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000\n"
2055" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000\n"
2056" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000\n"
2057" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000\n"
2058" 3 2 2 1 1\n"
2059" 0.5500000000 1.0000000000\n"
2060"#","\n"
2061"S DZVP-ALL-PADE-NEW\n"
2062" 2\n"
2063" 1 0 1 12 4 3\n"
2064" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2065" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2066" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2067" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000\n"
2068" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000\n"
2069" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000\n"
2070" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000\n"
2071" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000\n"
2072" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000\n"
2073" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000\n"
2074" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000\n"
2075" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000\n"
2076" 3 2 2 1 1\n"
2077" 0.6500000000 1.0000000000\n"
2078"#","\n"
2079"Cl DZVP-ALL-PADE-NEW\n"
2080" 2\n"
2081" 1 0 1 12 4 3\n"
2082" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2083" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2084" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2085" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000\n"
2086" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000\n"
2087" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000\n"
2088" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000\n"
2089" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000\n"
2090" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000\n"
2091" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000\n"
2092" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000\n"
2093" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000\n"
2094" 3 2 2 1 1\n"
2095" 0.7500000000 1.0000000000\n"
2096"#","\n"
2097"Ar DZVP-ALL-PADE-NEW\n"
2098" 2\n"
2099" 1 0 1 12 4 3\n"
2100" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2101" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2102" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2103" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000\n"
2104" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000\n"
2105" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000\n"
2106" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000\n"
2107" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000\n"
2108" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000\n"
2109" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000\n"
2110" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000\n"
2111" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000\n"
2112" 3 2 2 1 1\n"
2113" 0.8500000000 1.0000000000\n"
2114"#","\n"
2115"H TZV-ALL-PADE\n"
2116" 1\n"
2117" 1 0 0 5 3\n"
2118" 47.6766821949 -0.0039912598 0.0000000000 0.0000000000\n"
2119" 7.2138252786 -0.0254871433 0.0000000000 0.0000000000\n"
2120" 1.6553477814 -0.1498103667 0.0000000000 0.0000000000\n"
2121" 0.4620756821 -0.2465524925 1.0000000000 0.0000000000\n"
2122" 0.1633279056 -0.6895969065 0.0000000000 1.0000000000\n"
2123"#","\n"
2124"H TZVP-ALL-PADE\n"
2125" 2\n"
2126" 1 0 0 5 3\n"
2127" 47.6766821949 -0.0039912598 0.0000000000 0.0000000000\n"
2128" 7.2138252786 -0.0254871433 0.0000000000 0.0000000000\n"
2129" 1.6553477814 -0.1498103667 0.0000000000 0.0000000000\n"
2130" 0.4620756821 -0.2465524925 1.0000000000 0.0000000000\n"
2131" 0.1633279056 -0.6895969065 0.0000000000 1.0000000000\n"
2132" 2 1 1 1 1\n"
2133" 0.7000000000 1.0000000000\n"
2134"#","\n"
2135"He TZV-ALL-PADE\n"
2136" 1\n"
2137" 1 0 0 6 3\n"
2138" 204.6501154200 0.0030044482 0.0000000000 0.0000000000\n"
2139" 31.4140748450 0.0221284099 0.0000000000 0.0000000000\n"
2140" 7.2438462856 0.1007469582 0.0000000000 0.0000000000\n"
2141" 2.0171174742 0.2853415709 0.0000000000 0.0000000000\n"
2142" 0.5990792530 0.4724594508 1.0000000000 0.0000000000\n"
2143" 0.1799489287 0.2977187692 0.0000000000 1.0000000000\n"
2144"#","\n"
2145"He TZVP-ALL-PADE\n"
2146" 2\n"
2147" 1 0 0 6 3\n"
2148" 204.6501154200 0.0030044482 0.0000000000 0.0000000000\n"
2149" 31.4140748450 0.0221284099 0.0000000000 0.0000000000\n"
2150" 7.2438462856 0.1007469582 0.0000000000 0.0000000000\n"
2151" 2.0171174742 0.2853415709 0.0000000000 0.0000000000\n"
2152" 0.5990792530 0.4724594508 1.0000000000 0.0000000000\n"
2153" 0.1799489287 0.2977187692 0.0000000000 1.0000000000\n"
2154" 2 1 1 1 1\n"
2155" 0.7000000000 1.0000000000\n"
2156"#","\n"
2157"B TZVP-ALL-PADE\n"
2158" 2\n"
2159" 1 0 1 9 4 3\n"
2160" 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2161" 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2162" 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2163" 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2164" 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000\n"
2165" 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000\n"
2166" 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000\n"
2167" 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000\n"
2168" 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000\n"
2169" 3 2 2 1 1\n"
2170" 0.4000000000 1.0000000000\n"
2171"#","\n"
2172"C TZVP-ALL-PADE\n"
2173" 2\n"
2174" 1 0 1 9 4 3\n"
2175" 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2176" 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2177" 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2178" 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2179" 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000\n"
2180" 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000\n"
2181" 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000\n"
2182" 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000\n"
2183" 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000\n"
2184" 3 2 2 1 1\n"
2185" 0.6000000000 1.0000000000\n"
2186"#","\n"
2187"N TZVP-ALL-PADE\n"
2188" 2\n"
2189" 1 0 1 9 4 3\n"
2190" 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2191" 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2192" 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2193" 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2194" 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000\n"
2195" 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000\n"
2196" 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000\n"
2197" 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000\n"
2198" 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000\n"
2199" 3 2 2 1 1\n"
2200" 0.7000000000 1.0000000000\n"
2201"#","\n"
2202"O TZVP-ALL-PADE\n"
2203" 2\n"
2204" 1 0 1 9 4 3\n"
2205" 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2206" 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2207" 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2208" 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2209" 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000\n"
2210" 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000\n"
2211" 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000\n"
2212" 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000\n"
2213" 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000\n"
2214" 3 2 2 1 1\n"
2215" 0.8000000000 1.0000000000\n"
2216"#","\n"
2217"F TZVP-ALL-PADE\n"
2218" 2\n"
2219" 1 0 1 9 4 3\n"
2220" 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2221" 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2222" 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2223" 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2224" 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000\n"
2225" 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000\n"
2226" 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000\n"
2227" 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000\n"
2228" 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000\n"
2229" 3 2 2 1 1\n"
2230" 1.0000000000 1.0000000000\n"
2231"#","\n"
2232"Ne TZVP-ALL-PADE\n"
2233" 2\n"
2234" 1 0 1 9 4 3\n"
2235" 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2236" 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2237" 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2238" 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2239" 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000\n"
2240" 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000\n"
2241" 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000\n"
2242" 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000\n"
2243" 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000\n"
2244" 3 2 2 1 1\n"
2245" 1.2000000000 1.0000000000\n"
2246"#","\n"
2247"Al TZVP-ALL-PADE\n"
2248" 2\n"
2249" 1 0 1 12 5 4\n"
2250" 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2251" 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2252" 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2253" 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000\n"
2254" 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000\n"
2255" 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000\n"
2256" 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000\n"
2257" 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000\n"
2258" 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000\n"
2259" 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000\n"
2260" 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000\n"
2261" 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000\n"
2262" 3 2 2 1 1\n"
2263" 0.3000000000 1.0000000000\n"
2264"#","\n"
2265"Si TZVP-ALL-PADE\n"
2266" 2\n"
2267" 1 0 1 12 5 4\n"
2268" 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2269" 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2270" 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2271" 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000\n"
2272" 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000\n"
2273" 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000\n"
2274" 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000\n"
2275" 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000\n"
2276" 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000\n"
2277" 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000\n"
2278" 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000\n"
2279" 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000\n"
2280" 3 2 2 1 1\n"
2281" 0.4500000000 1.0000000000\n"
2282"#","\n"
2283"P TZVP-ALL-PADE\n"
2284" 2\n"
2285" 1 0 1 12 5 4\n"
2286" 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2287" 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2288" 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2289" 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000\n"
2290" 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000\n"
2291" 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000\n"
2292" 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000\n"
2293" 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000\n"
2294" 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000\n"
2295" 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000\n"
2296" 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000\n"
2297" 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000\n"
2298" 3 2 2 1 1\n"
2299" 0.5500000000 1.0000000000\n"
2300"#","\n"
2301"S TZVP-ALL-PADE\n"
2302" 2\n"
2303" 1 0 1 12 5 4\n"
2304" 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2305" 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2306" 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2307" 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000\n"
2308" 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000\n"
2309" 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000\n"
2310" 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000\n"
2311" 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000\n"
2312" 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000\n"
2313" 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000\n"
2314" 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000\n"
2315" 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000\n"
2316" 3 2 2 1 1\n"
2317" 0.6500000000 1.0000000000\n"
2318"#","\n"
2319"Cl TZVP-ALL-PADE\n"
2320" 2\n"
2321" 1 0 1 12 5 4\n"
2322" 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2323" 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2324" 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2325" 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000\n"
2326" 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000\n"
2327" 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000\n"
2328" 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000\n"
2329" 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000\n"
2330" 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000\n"
2331" 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000\n"
2332" 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000\n"
2333" 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000\n"
2334" 3 2 2 1 1\n"
2335" 0.7500000000 1.0000000000\n"
2336"#","\n"
2337"Ar TZVP-ALL-PADE\n"
2338" 2\n"
2339" 1 0 1 12 5 4\n"
2340" 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2341" 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2342" 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2343" 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000\n"
2344" 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000\n"
2345" 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000\n"
2346" 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000\n"
2347" 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000\n"
2348" 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000\n"
2349" 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000\n"
2350" 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000\n"
2351" 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000\n"
2352" 3 2 2 1 1\n"
2353" 0.8500000000 1.0000000000\n"
2354"#","\n"
2355"H DZV-ALL-BLYP\n"
2356" 1\n"
2357" 1 0 0 5 2\n"
2358" 47.6766821949 -0.0043584463 0.0000000000\n"
2359" 7.2138252786 -0.0280413054 0.0000000000\n"
2360" 1.6553477814 -0.1607911988 0.0000000000\n"
2361" 0.4620756821 -0.2616974130 0.0000000000\n"
2362" 0.1633279056 -0.6663250351 1.0000000000\n"
2363"#","\n"
2364"H DZVP-ALL-BLYP\n"
2365" 2\n"
2366" 1 0 0 5 2\n"
2367" 47.6766821949 -0.0043584463 0.0000000000\n"
2368" 7.2138252786 -0.0280413054 0.0000000000\n"
2369" 1.6553477814 -0.1607911988 0.0000000000\n"
2370" 0.4620756821 -0.2616974130 0.0000000000\n"
2371" 0.1633279056 -0.6663250351 1.0000000000\n"
2372" 2 1 1 1 1\n"
2373" 0.7000000000 1.0000000000\n"
2374"#","\n"
2375"O TZVP-ALL-BLYP\n"
2376" 2\n"
2377" 1 0 1 9 4 3\n"
2378" 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2379" 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2380" 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2381" 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2382" 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000\n"
2383" 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000\n"
2384" 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000\n"
2385" 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000\n"
2386" 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000\n"
2387" 3 2 2 1 1\n"
2388" 0.8000000000 1.0000000000\n"
2389"#","\n"
2390"F TZVP-ALL-BLYP\n"
2391" 2\n"
2392" 1 0 1 9 4 3\n"
2393" 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2394" 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2395" 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2396" 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2397" 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000\n"
2398" 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000\n"
2399" 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000\n"
2400" 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000\n"
2401" 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000\n"
2402" 3 2 2 1 1\n"
2403" 1.0000000000 1.0000000000\n"
2404"#","\n"
2405"H 6-31G*\n"
2406" 2\n"
2407" 1 0 0 3 1\n"
2408" 18.7311369600 0.0334946043\n"
2409" 2.8253943650 0.2347269535\n"
2410" 0.6401216923 0.8137573262\n"
2411" 2 0 0 1 1\n"
2412" 0.1612777588 1.0000000000\n"
2413"#","\n"
2414"He 6-31G*\n"
2415" 2\n"
2416" 1 0 0 3 1\n"
2417" 38.4216340000 0.0237660000\n"
2418" 5.7780300000 0.1546790000\n"
2419" 1.2417740000 0.4696300000\n"
2420" 2 0 0 1 1\n"
2421" 0.2979640000 1.0000000000\n"
2422"#","\n"
2423"Li 6-31G*\n"
2424" 4\n"
2425" 1 0 0 6 1\n"
2426" 642.4189150000 0.0021426078\n"
2427" 96.7985153000 0.0162088715\n"
2428" 22.0911212000 0.0773155725\n"
2429" 6.2010702500 0.2457860520\n"
2430" 1.9351176800 0.4701890040\n"
2431" 0.6367357890 0.3454708450\n"
2432" 2 0 1 3 1 1\n"
2433" 2.3249184080 -0.0350917459 0.0089415080\n"
2434" 0.6324303556 -0.1912328440 0.1410094640\n"
2435" 0.0790534347 1.0839878000 0.9453636950\n"
2436" 3 0 1 1 1 1\n"
2437" 0.0359619718 1.0000000000 1.0000000000\n"
2438" 3 2 2 1 1\n"
2439" 0.2000000000 1.0000000000\n"
2440"#","\n"
2441"Be 6-31G*\n"
2442" 4\n"
2443" 1 0 0 6 1\n"
2444" 1264.5856900000 0.0019447576\n"
2445" 189.9368060000 0.0148350520\n"
2446" 43.1590890000 0.0720905463\n"
2447" 12.0986627000 0.2371541500\n"
2448" 3.8063232200 0.4691986520\n"
2449" 1.2728903000 0.3565202280\n"
2450" 2 0 1 3 1 1\n"
2451" 3.1964630980 -0.1126487290 0.0559801998\n"
2452" 0.7478133038 -0.2295064090 0.2615506110\n"
2453" 0.2199663302 1.1869167700 0.7939723390\n"
2454" 3 0 1 1 1 1\n"
2455" 0.0823099007 1.0000000000 1.0000000000\n"
2456" 3 2 2 1 1\n"
2457" 0.4000000000 1.0000000000\n"
2458"#","\n"
2459"B 6-31G*\n"
2460" 4\n"
2461" 1 0 0 6 1\n"
2462" 2068.8822500000 0.0018662746\n"
2463" 310.6495700000 0.0142514817\n"
2464" 70.6830330000 0.0695516185\n"
2465" 19.8610803000 0.2325729330\n"
2466" 6.2993048400 0.4670787120\n"
2467" 2.1270269700 0.3634314400\n"
2468" 2 0 1 3 1 1\n"
2469" 4.7279710710 -0.1303937970 0.0745975799\n"
2470" 1.1903377360 -0.1307889510 0.3078466770\n"
2471" 0.3594116829 1.1309444800 0.7434568340\n"
2472" 3 0 1 1 1 1\n"
2473" 0.1267512469 1.0000000000 1.0000000000\n"
2474" 3 2 2 1 1\n"
2475" 0.6000000000 1.0000000000\n"
2476"#","\n"
2477"C 6-31G*\n"
2478" 4\n"
2479" 1 0 0 6 1\n"
2480" 3047.5248800000 0.0018347371\n"
2481" 457.3695180000 0.0140373228\n"
2482" 103.9486850000 0.0688426222\n"
2483" 29.2101553000 0.2321844430\n"
2484" 9.2866629600 0.4679413480\n"
2485" 3.1639269600 0.3623119850\n"
2486" 2 0 1 3 1 1\n"
2487" 7.8682723500 -0.1193324200 0.0689990666\n"
2488" 1.8812885400 -0.1608541520 0.3164239610\n"
2489" 0.5442492580 1.1434564400 0.7443082910\n"
2490" 3 0 1 1 1 1\n"
2491" 0.1687144782 1.0000000000 1.0000000000\n"
2492" 3 2 2 1 1\n"
2493" 0.8000000000 1.0000000000\n"
2494"#","\n"
2495"N 6-31G*\n"
2496" 4\n"
2497" 1 0 0 6 1\n"
2498" 4173.5114600000 0.0018347722\n"
2499" 627.4579110000 0.0139946270\n"
2500" 142.9020930000 0.0685865518\n"
2501" 40.2343293000 0.2322408730\n"
2502" 12.8202129000 0.4690699480\n"
2503" 4.3904370100 0.3604551990\n"
2504" 2 0 1 3 1 1\n"
2505" 11.6263618600 -0.1149611820 0.0675797439\n"
2506" 2.7162798070 -0.1691174790 0.3239072960\n"
2507" 0.7722183966 1.1458519500 0.7408951400\n"
2508" 3 0 1 1 1 1\n"
2509" 0.2120314975 1.0000000000 1.0000000000\n"
2510" 3 2 2 1 1\n"
2511" 0.8000000000 1.0000000000\n"
2512"#","\n"
2513"O 6-31G*\n"
2514" 4\n"
2515" 1 0 0 6 1\n"
2516" 5484.6716600000 0.0018310744\n"
2517" 825.2349460000 0.0139501722\n"
2518" 188.0469580000 0.0684450781\n"
2519" 52.9645000000 0.2327143360\n"
2520" 16.8975704000 0.4701928980\n"
2521" 5.7996353400 0.3585208530\n"
2522" 2 0 1 3 1 1\n"
2523" 15.5396162500 -0.1107775490 0.0708742682\n"
2524" 3.5999335860 -0.1480262620 0.3397528390\n"
2525" 1.0137617500 1.1307670100 0.7271585770\n"
2526" 3 0 1 1 1 1\n"
2527" 0.2700058226 1.0000000000 1.0000000000\n"
2528" 3 2 2 1 1\n"
2529" 0.8000000000 1.0000000000\n"
2530"#","\n"
2531"F 6-31G*\n"
2532" 4\n"
2533" 1 0 0 6 1\n"
2534" 7001.7130900000 0.0018196169\n"
2535" 1051.3660900000 0.0139160796\n"
2536" 239.2856900000 0.0684053245\n"
2537" 67.3974453000 0.2331857600\n"
2538" 21.5199573000 0.4712674390\n"
2539" 7.4031013000 0.3566185460\n"
2540" 2 0 1 3 1 1\n"
2541" 20.8479528000 -0.1085069750 0.0716287243\n"
2542" 4.8083083400 -0.1464516580 0.3459121030\n"
2543" 1.3440698600 1.1286885800 0.7224699570\n"
2544" 3 0 1 1 1 1\n"
2545" 0.3581513930 1.0000000000 1.0000000000\n"
2546" 3 2 2 1 1\n"
2547" 0.8000000000 1.0000000000\n"
2548"#","\n"
2549"Ne 6-31G*\n"
2550" 4\n"
2551" 1 0 0 6 1\n"
2552" 8425.8515300000 0.0018843480\n"
2553" 1268.5194000000 0.0143368994\n"
2554" 289.6214140000 0.0701096233\n"
2555" 81.8590040000 0.2373732660\n"
2556" 26.2515079000 0.4730071260\n"
2557" 9.0947205100 0.3484012410\n"
2558" 2 0 1 3 1 1\n"
2559" 26.5321310000 -0.1071182870 0.0719095885\n"
2560" 6.1017550100 -0.1461638210 0.3495133720\n"
2561" 1.6962715300 1.1277735000 0.7199405120\n"
2562" 3 0 1 1 1 1\n"
2563" 0.4458187000 1.0000000000 1.0000000000\n"
2564" 3 2 2 1 1\n"
2565" 0.8000000000 1.0000000000\n"
2566"#","\n"
2567"Na 6-31G*\n"
2568" 5\n"
2569" 1 0 0 6 1\n"
2570" 9993.2000000000 0.0019376600\n"
2571" 1499.8900000000 0.0148070000\n"
2572" 341.9510000000 0.0727055000\n"
2573" 94.6796000000 0.2526290000\n"
2574" 29.7345000000 0.4932420000\n"
2575" 10.0063000000 0.3131690000\n"
2576" 2 0 1 6 1 1\n"
2577" 150.9630000000 -0.0035420800 0.0050016600\n"
2578" 35.5878000000 -0.0439588000 0.0355109000\n"
2579" 11.1683000000 -0.1097520000 0.1428250000\n"
2580" 3.9020100000 0.1873980000 0.3386200000\n"
2581" 1.3817700000 0.6466990000 0.4515790000\n"
2582" 0.4663820000 0.3060580000 0.2732710000\n"
2583" 3 0 1 3 1 1\n"
2584" 0.4979660000 -0.2485030000 -0.0230225000\n"
2585" 0.0843529000 -0.1317040000 0.9503590000\n"
2586" 0.0666350000 1.2335200000 0.0598579000\n"
2587" 4 0 1 1 1 1\n"
2588" 0.0259544000 1.0000000000 1.0000000000\n"
2589" 3 2 2 1 1\n"
2590" 0.1750000000 1.0000000000\n"
2591"#","\n"
2592"Mg 6-31G*\n"
2593" 5\n"
2594" 1 0 0 6 1\n"
2595" 11722.8000000000 0.0019778300\n"
2596" 1759.9300000000 0.0151140000\n"
2597" 400.8460000000 0.0739108000\n"
2598" 112.8070000000 0.2491910000\n"
2599" 35.9997000000 0.4879280000\n"
2600" 12.1828000000 0.3196620000\n"
2601" 2 0 1 6 1 1\n"
2602" 189.1800000000 -0.0032371700 0.0049281300\n"
2603" 45.2119000000 -0.0410079000 0.0349888000\n"
2604" 14.3563000000 -0.1126000000 0.1407250000\n"
2605" 5.1388600000 0.1486330000 0.3336420000\n"
2606" 1.9065200000 0.6164970000 0.4449400000\n"
2607" 0.7058870000 0.3648290000 0.2692540000\n"
2608" 3 0 1 3 1 1\n"
2609" 0.9293400000 -0.2122900000 -0.0224192000\n"
2610" 0.2690350000 -0.1079850000 0.1922710000\n"
2611" 0.1173790000 1.1758400000 0.8461810000\n"
2612" 4 0 1 1 1 1\n"
2613" 0.0421061000 1.0000000000 1.0000000000\n"
2614" 3 2 2 1 1\n"
2615" 0.1750000000 1.0000000000\n"
2616"#","\n"
2617"Al 6-31G*\n"
2618" 5\n"
2619" 1 0 0 6 1\n"
2620" 13983.1000000000 0.0019426700\n"
2621" 2098.7500000000 0.0148599000\n"
2622" 477.7050000000 0.0728494000\n"
2623" 134.3600000000 0.2468300000\n"
2624" 42.8709000000 0.4872580000\n"
2625" 14.5189000000 0.3234960000\n"
2626" 2 0 1 6 1 1\n"
2627" 239.6680000000 -0.0029261900 0.0046028500\n"
2628" 57.4419000000 -0.0374083000 0.0331990000\n"
2629" 18.2859000000 -0.1144870000 0.1362820000\n"
2630" 6.5991400000 0.1156350000 0.3304760000\n"
2631" 2.4904900000 0.6125950000 0.4491460000\n"
2632" 0.9445450000 0.3937990000 0.2657040000\n"
2633" 3 0 1 3 1 1\n"
2634" 1.2779000000 -0.2276060000 -0.0175126000\n"
2635" 0.3975900000 0.0014458300 0.2445330000\n"
2636" 0.1600950000 1.0927900000 0.8049340000\n"
2637" 4 0 1 1 1 1\n"
2638" 0.0556577000 1.0000000000 1.0000000000\n"
2639" 3 2 2 1 1\n"
2640" 0.3250000000 1.0000000000\n"
2641"#","\n"
2642"Si 6-31G*\n"
2643" 5\n"
2644" 1 0 0 6 1\n"
2645" 16115.9000000000 0.0019594800\n"
2646" 2425.5800000000 0.0149288000\n"
2647" 553.8670000000 0.0728478000\n"
2648" 156.3400000000 0.2461300000\n"
2649" 50.0683000000 0.4859140000\n"
2650" 17.0178000000 0.3250020000\n"
2651" 2 0 1 6 1 1\n"
2652" 292.7180000000 -0.0027809400 0.0044382600\n"
2653" 69.8731000000 -0.0357146000 0.0326679000\n"
2654" 22.3363000000 -0.1149850000 0.1347210000\n"
2655" 8.1503900000 0.0935634000 0.3286780000\n"
2656" 3.1345800000 0.6030170000 0.4496400000\n"
2657" 1.2254300000 0.4189590000 0.2613720000\n"
2658" 3 0 1 3 1 1\n"
2659" 1.7273800000 -0.2446300000 -0.0177951000\n"
2660" 0.5729220000 0.0043157200 0.2535390000\n"
2661" 0.2221920000 1.0981800000 0.8006690000\n"
2662" 4 0 1 1 1 1\n"
2663" 0.0778369000 1.0000000000 1.0000000000\n"
2664" 3 2 2 1 1\n"
2665" 0.4500000000 1.0000000000\n"
2666"#","\n"
2667"P 6-31G*\n"
2668" 5\n"
2669" 1 0 0 6 1\n"
2670" 19413.3000000000 0.0018516000\n"
2671" 2909.4200000000 0.0142062000\n"
2672" 661.3640000000 0.0699995000\n"
2673" 185.7590000000 0.2400790000\n"
2674" 59.1943000000 0.4847620000\n"
2675" 20.0310000000 0.3352000000\n"
2676" 2 0 1 6 1 1\n"
2677" 339.4780000000 -0.0027821700 0.0045646200\n"
2678" 81.0101000000 -0.0360499000 0.0336936000\n"
2679" 25.8780000000 -0.1166310000 0.1397550000\n"
2680" 9.4522100000 0.0968328000 0.3393620000\n"
2681" 3.6656600000 0.6144180000 0.4509210000\n"
2682" 1.4674600000 0.4037980000 0.2385860000\n"
2683" 3 0 1 3 1 1\n"
2684" 2.1562300000 -0.2529230000 -0.0177653000\n"
2685" 0.7489970000 0.0328517000 0.2740580000\n"
2686" 0.2831450000 1.0812500000 0.7854210000\n"
2687" 4 0 1 1 1 1\n"
2688" 0.0998317000 1.0000000000 1.0000000000\n"
2689" 3 2 2 1 1\n"
2690" 0.5500000000 1.0000000000\n"
2691"#","\n"
2692"S 6-31G*\n"
2693" 5\n"
2694" 1 0 0 6 1\n"
2695" 21917.1000000000 0.0018692400\n"
2696" 3301.4900000000 0.0142303000\n"
2697" 754.1460000000 0.0696962000\n"
2698" 212.7110000000 0.2384870000\n"
2699" 67.9896000000 0.4833070000\n"
2700" 23.0515000000 0.3380740000\n"
2701" 2 0 1 6 1 1\n"
2702" 423.7350000000 -0.0023767700 0.0040610100\n"
2703" 100.7100000000 -0.0316930000 0.0306813000\n"
2704" 32.1599000000 -0.1133170000 0.1304520000\n"
2705" 11.8079000000 0.0560900000 0.3272050000\n"
2706" 4.6311000000 0.5922550000 0.4528510000\n"
2707" 1.8702500000 0.4550060000 0.2560420000\n"
2708" 3 0 1 3 1 1\n"
2709" 2.6158400000 -0.2503740000 -0.0145105000\n"
2710" 0.9221670000 0.0669570000 0.3102630000\n"
2711" 0.3412870000 1.0545100000 0.7544830000\n"
2712" 4 0 1 1 1 1\n"
2713" 0.1171670000 1.0000000000 1.0000000000\n"
2714" 3 2 2 1 1\n"
2715" 0.6500000000 1.0000000000\n"
2716"#","\n"
2717"Cl 6-31G*\n"
2718" 5\n"
2719" 1 0 0 6 1\n"
2720" 25180.1000000000 0.0018329600\n"
2721" 3780.3500000000 0.0140342000\n"
2722" 860.4740000000 0.0690974000\n"
2723" 242.1450000000 0.2374520000\n"
2724" 77.3349000000 0.4830340000\n"
2725" 26.2470000000 0.3398560000\n"
2726" 2 0 1 6 1 1\n"
2727" 491.7650000000 -0.0022973900 0.0039894000\n"
2728" 116.9840000000 -0.0307137000 0.0303177000\n"
2729" 37.4153000000 -0.1125280000 0.1298800000\n"
2730" 13.7834000000 0.0450163000 0.3279510000\n"
2731" 5.4521500000 0.5893530000 0.4535270000\n"
2732" 2.2258800000 0.4652060000 0.2521540000\n"
2733" 3 0 1 3 1 1\n"
2734" 3.1864900000 -0.2518270000 -0.0142993000\n"
2735" 1.1442700000 0.0615890000 0.3235720000\n"
2736" 0.4203770000 1.0601800000 0.7435070000\n"
2737" 4 0 1 1 1 1\n"
2738" 0.1426570000 1.0000000000 1.0000000000\n"
2739" 3 2 2 1 1\n"
2740" 0.7500000000 1.0000000000\n"
2741"#","\n"
2742"Ar 6-31G*\n"
2743" 5\n"
2744" 1 0 0 6 1\n"
2745" 28348.3000000000 0.0018252600\n"
2746" 4257.6200000000 0.0139686000\n"
2747" 969.8570000000 0.0687073000\n"
2748" 273.2630000000 0.2362040000\n"
2749" 87.3695000000 0.4822140000\n"
2750" 29.6867000000 0.3420430000\n"
2751" 2 0 1 6 1 1\n"
2752" 575.8910000000 -0.0021597200 0.0038066500\n"
2753" 136.8160000000 -0.0290775000 0.0292305000\n"
2754" 43.8098000000 -0.1108270000 0.1264670000\n"
2755" 16.2094000000 0.0276999000 0.3235100000\n"
2756" 6.4608400000 0.5776130000 0.4548960000\n"
2757" 2.6511400000 0.4886880000 0.2566300000\n"
2758" 3 0 1 3 1 1\n"
2759" 3.8602800000 -0.2555920000 -0.0159197000\n"
2760" 1.4137300000 0.0378066000 0.3246460000\n"
2761" 0.5166460000 1.0805600000 0.7439900000\n"
2762" 4 0 1 1 1 1\n"
2763" 0.1738880000 1.0000000000 1.0000000000\n"
2764" 3 2 2 1 1\n"
2765" 0.8500000000 1.0000000000\n"
2766"#","\n"
2767"H SZV-GTH-PADE\n"
2768" 1\n"
2769" 1 0 0 4 1\n"
2770" 8.3744350009 -0.0238943732\n"
2771" 1.8058681460 -0.1397943259\n"
2772" 0.4852531032 -0.2530970874\n"
2773" 0.1658235797 -0.6955307423\n"
2774"#","\n"
2775"H DZV-GTH-PADE\n"
2776" 1\n"
2777" 1 0 0 4 2\n"
2778" 8.3744350009 -0.0238943732 0.0000000000\n"
2779" 1.8058681460 -0.1397943259 0.0000000000\n"
2780" 0.4852531032 -0.2530970874 0.0000000000\n"
2781" 0.1658235797 -0.6955307423 1.0000000000\n"
2782"#","\n"
2783"H DZV-GTH-PADE-CONFINED\n"
2784" 1\n"
2785" 1 0 0 4 2\n"
2786" 8.3744350009 -0.0283380594 0.0000000000\n"
2787" 1.8058681460 -0.1333808815 0.0000000000\n"
2788" 0.4852531032 -0.3995678166 0.0000000000\n"
2789" 0.1658235797 -0.5531027153 1.0000000000\n"
2790"#","\n"
2791"H DZVP-GTH-PADE\n"
2792" 2\n"
2793" 1 0 0 4 2\n"
2794" 8.3744350009 -0.0238943732 0.0000000000\n"
2795" 1.8058681460 -0.1397943259 0.0000000000\n"
2796" 0.4852531032 -0.2530970874 0.0000000000\n"
2797" 0.1658235797 -0.6955307423 1.0000000000\n"
2798" 2 1 1 1 1\n"
2799" 0.7000000000 1.0000000000\n"
2800"#","\n"
2801"H DZVP-GTH-PADE-CONFINED\n"
2802" 2\n"
2803" 1 0 0 4 2\n"
2804" 8.3744350009 -0.0283380594 0.0000000000\n"
2805" 1.8058681460 -0.1333808815 0.0000000000\n"
2806" 0.4852531032 -0.3995678166 0.0000000000\n"
2807" 0.1658235797 -0.5531027153 1.0000000000\n"
2808" 2 1 1 1 1\n"
2809" 0.7000000000 1.0000000000\n"
2810"#","\n"
2811"H MAO-PRIM\n"
2812" 2\n"
2813" 1 0 0 4 4\n"
2814" 8.3744350009 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2815" 1.8058681460 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2816" 0.4852531032 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2817" 0.1658235797 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2818" 2 1 1 1 1\n"
2819" 0.7000000000 1.0000000000\n"
2820"#","\n"
2821"He DZV-GTH-PADE\n"
2822" 1\n"
2823" 1 0 0 4 2\n"
2824" 10.9449874915 -0.0753847695 0.0000000000\n"
2825" 2.7220103814 -0.2478759473 0.0000000000\n"
2826" 0.7380855468 -0.4844314598 0.0000000000\n"
2827" 0.2044485380 -0.3633328585 1.0000000000\n"
2828"#","\n"
2829"He DZVP-GTH-PADE\n"
2830" 2\n"
2831" 1 0 0 4 2\n"
2832" 10.9449874915 -0.0753847695 0.0000000000\n"
2833" 2.7220103814 -0.2478759473 0.0000000000\n"
2834" 0.7380855468 -0.4844314598 0.0000000000\n"
2835" 0.2044485380 -0.3633328585 1.0000000000\n"
2836" 2 1 1 1 1\n"
2837" 0.7000000000 1.0000000000\n"
2838"#","\n"
2839"Li DZV-GTH-PADE\n"
2840" 1\n"
2841" 1 0 0 6 3\n"
2842" 9.0645724591 0.1412707699 -0.0257336579 0.0000000000\n"
2843" 4.3479418841 0.2767295609 -0.0520596034 0.0000000000\n"
2844" 1.4344377059 0.4501408198 -0.1264254986 0.0000000000\n"
2845" 0.4969595308 0.2616803664 -0.1023799272 0.0000000000\n"
2846" 0.0729934685 0.0116600998 0.5635942604 0.0000000000\n"
2847" 0.0264321968 -0.0038582262 0.5289910438 1.0000000000\n"
2848"#","\n"
2849"Li DZVP-GTH-PADE\n"
2850" 1\n"
2851" 1 0 1 6 3 3\n"
2852" 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2853" 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2854" 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2855" 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2856" 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2857" 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2858"#","\n"
2859"Be DZV-GTH-PADE\n"
2860" 1\n"
2861" 1 0 0 6 3\n"
2862" 16.1605993866 0.1059191045 -0.0252247893 0.0000000000\n"
2863" 8.2781849385 0.3141963412 -0.0592178229 0.0000000000\n"
2864" 2.7429504166 0.4327229195 -0.1590666667 0.0000000000\n"
2865" 1.0050808492 0.2646169070 -0.0970095401 0.0000000000\n"
2866" 0.1765058796 0.0128470696 0.5606449178 0.0000000000\n"
2867" 0.0580428345 -0.0034490257 0.5479193518 1.0000000000\n"
2868"#","\n"
2869"Be DZVP-GTH-PADE\n"
2870" 1\n"
2871" 1 0 1 6 3 3\n"
2872" 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2873" 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2874" 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2875" 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2876" 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2877" 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2878"#","\n"
2879"B DZVP-GTH-PADE\n"
2880" 2\n"
2881" 2 0 1 4 2 2\n"
2882" 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000\n"
2883" 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000\n"
2884" 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000\n"
2885" 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000\n"
2886" 3 2 2 1 1\n"
2887" 0.4000000000 1.0000000000\n"
2888"#","\n"
2889"C SZV-GTH-PADE\n"
2890" 1\n"
2891" 2 0 1 4 1 1\n"
2892" 4.3362505404 0.1490793580 -0.0878122158\n"
2893" 1.2881820646 -0.0292634544 -0.2775568334\n"
2894" 0.4037764944 -0.6882043984 -0.4712287175\n"
2895" 0.1187878168 -0.3964423560 -0.4058040746\n"
2896"#","\n"
2897"C DZVP-GTH-PADE\n"
2898" 2\n"
2899" 2 0 1 4 2 2\n"
2900" 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000\n"
2901" 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000\n"
2902" 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000\n"
2903" 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000\n"
2904" 3 2 2 1 1\n"
2905" 0.6000000000 1.0000000000\n"
2906"#","\n"
2907"C DZVP-GTH-PADE-CONFINED\n"
2908" 2\n"
2909" 2 0 1 4 2 2\n"
2910" 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000\n"
2911" 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000\n"
2912" 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000\n"
2913" 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000\n"
2914" 3 2 2 1 1\n"
2915" 0.6000000000 1.0000000000\n"
2916"#","\n"
2917"N SZV-GTH-PADE\n"
2918" 1\n"
2919" 2 0 1 4 1 1\n"
2920" 6.1527081270 0.1506293354 -0.0950596846\n"
2921" 1.8236453987 -0.0360069142 -0.2918844594\n"
2922" 0.5676671941 -0.6942003416 -0.4739047963\n"
2923" 0.1628232875 -0.3878973877 -0.3893444095\n"
2924"#","\n"
2925"N DZVP-GTH-PADE\n"
2926" 2\n"
2927" 2 0 1 4 2 2\n"
2928" 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000\n"
2929" 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000\n"
2930" 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000\n"
2931" 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000\n"
2932" 3 2 2 1 1\n"
2933" 0.7000000000 1.0000000000\n"
2934"#","\n"
2935"O SZV-GTH-PADE\n"
2936" 1\n"
2937" 2 0 1 4 1 1\n"
2938" 8.3044042305 0.1510163077 -0.0995678047\n"
2939" 2.4579452461 -0.0393193874 -0.3011430914\n"
2940" 0.7597363524 -0.6971729792 -0.4750852730\n"
2941" 0.2136387585 -0.3841125601 -0.3798775565\n"
2942"#","\n"
2943"O DZVP-GTH-PADE\n"
2944" 2\n"
2945" 2 0 1 4 2 2\n"
2946" 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000\n"
2947" 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000\n"
2948" 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000\n"
2949" 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000\n"
2950" 3 2 2 1 1\n"
2951" 0.8000000000 1.0000000000\n"
2952"#","\n"
2953"O MAO-PRIM\n"
2954" 3\n"
2955" 1 0 0 4 4\n"
2956" 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2957" 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2958" 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2959" 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2960" 2 1 1 4 4\n"
2961" 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
2962" 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
2963" 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
2964" 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
2965" 3 2 2 1 1\n"
2966" 0.8000000000 1.0000000000\n"
2967"#","\n"
2968"O DZVP-GTH-PADE-CONFINED\n"
2969" 2\n"
2970" 2 0 1 4 2 2\n"
2971" 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000\n"
2972" 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000\n"
2973" 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000\n"
2974" 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000\n"
2975" 3 2 2 1 1\n"
2976" 0.8000000000 1.0000000000\n"
2977"#","\n"
2978"F SZV-GTH-PADE\n"
2979" 1\n"
2980" 2 0 1 4 1 1\n"
2981" 10.7079864789 0.1525178335 -0.1028649155\n"
2982" 3.1757211287 -0.0450362306 -0.3085266108\n"
2983" 0.9750975998 -0.6987425203 -0.4757649137\n"
2984" 0.2701247513 -0.3801470840 -0.3724955108\n"
2985"#","\n"
2986"F DZVP-GTH-PADE\n"
2987" 2\n"
2988" 2 0 1 4 2 2\n"
2989" 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000\n"
2990" 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000\n"
2991" 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000\n"
2992" 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000\n"
2993" 3 2 2 1 1\n"
2994" 1.0000000000 1.0000000000\n"
2995"#","\n"
2996"Ne SZV-GTH-PADE\n"
2997" 1\n"
2998" 2 0 1 4 1 1\n"
2999" 13.7594457910 0.1483426269 -0.1044040672\n"
3000" 4.0425314051 -0.0356303947 -0.3108896070\n"
3001" 1.2355194419 -0.7010725739 -0.4760215931\n"
3002" 0.3367033579 -0.3841124763 -0.3721573833\n"
3003"#","\n"
3004"Ne DZVP-GTH-PADE\n"
3005" 2\n"
3006" 2 0 1 4 2 2\n"
3007" 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000\n"
3008" 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000\n"
3009" 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000\n"
3010" 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000\n"
3011" 3 2 2 1 1\n"
3012" 1.2000000000 1.0000000000\n"
3013"#","\n"
3014"Na SZV-GTH-PADE\n"
3015" 1\n"
3016" 2 0 1 6 2 1\n"
3017" 17.6699685720 -0.1362341108 0.0270952595 0.0791962955\n"
3018" 6.9071803380 -0.0645881804 0.0098743015 0.2184099565\n"
3019" 2.6099085380 0.3866064317 -0.0737148250 0.3764868181\n"
3020" 0.9649711690 0.5971408467 -0.2186736173 0.3922334703\n"
3021" 0.3400394180 0.1756759463 -0.0301109343 0.1808450956\n"
3022" 0.0432486776 -0.0017104609 1.0388873735 0.0057698929\n"
3023"#","\n"
3024"Na DZVP-GTH-PADE\n"
3025" 2\n"
3026" 2 0 1 6 3 3\n"
3027" 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000\n"
3028" 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000\n"
3029" 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000\n"
3030" 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000\n"
3031" 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000\n"
3032" 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000\n"
3033" 3 2 2 1 1\n"
3034" 0.1169000000 1.0000000000\n"
3035"#","\n"
3036"Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE\n"
3037" 2\n"
3038" 2 0 1 6 3 3\n"
3039" 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000\n"
3040" 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000\n"
3041" 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000\n"
3042" 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000\n"
3043" 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000\n"
3044" 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000\n"
3045" 3 2 2 1 1\n"
3046" 0.1870000000 1.0000000000\n"
3047"#","\n"
3048"Mg DZVP-GTH-PADE-q2\n"
3049" 2\n"
3050" 3 0 0 4 2\n"
3051" 2.9198644211 -0.0025733539 0.0000000000\n"
3052" 0.8049484892 0.2058124895 0.0000000000\n"
3053" 0.1126554966 -0.6457766724 0.0000000000\n"
3054" 0.0413625487 -0.4747074468 1.0000000000\n"
3055" 3 1 1 1 1\n"
3056" 0.2000000000 1.0000000000\n"
3057"#","\n"
3058"Al DZVP-GTH-PADE\n"
3059" 2\n"
3060" 3 0 1 4 2 2\n"
3061" 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000\n"
3062" 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000\n"
3063" 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000\n"
3064" 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000\n"
3065" 3 2 2 1 1\n"
3066" 0.3000000000 1.0000000000\n"
3067"#","\n"
3068"Al DZVP-GTH-PADE-CONFINED\n"
3069" 2\n"
3070" 3 0 1 4 2 2\n"
3071" 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000\n"
3072" 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000\n"
3073" 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000\n"
3074" 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000\n"
3075" 3 2 2 1 1\n"
3076" 0.3000000000 1.0000000000\n"
3077"#","\n"
3078"Si SZV-GTH-PADE\n"
3079" 1\n"
3080" 3 0 1 4 1 1\n"
3081" 1.2032422345 0.3290350445 0.0474539126\n"
3082" 0.4688409786 -0.2533118323 -0.2594473573\n"
3083" 0.1679863234 -0.7870946277 -0.5440929303\n"
3084" 0.0575619526 -0.1909898479 -0.3624010364\n"
3085"#","\n"
3086"Si DZVP-GTH-PADE\n"
3087" 2\n"
3088" 3 0 1 4 2 2\n"
3089" 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000\n"
3090" 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000\n"
3091" 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000\n"
3092" 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000\n"
3093" 3 2 2 1 1\n"
3094" 0.4500000000 1.0000000000\n"
3095"#","\n"
3096"Si DZVP-GTH-PADE-CONFINED\n"
3097" 2\n"
3098" 3 0 1 4 2 2\n"
3099" 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000\n"
3100" 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000\n"
3101" 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000\n"
3102" 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000\n"
3103" 3 2 2 1 1\n"
3104" 0.4500000000 1.0000000000\n"
3105"#","\n"
3106"P SZV-GTH-PADE\n"
3107" 1\n"
3108" 3 0 1 4 1 1\n"
3109" 1.4961048190 0.3653028603 0.0816119465\n"
3110" 0.7168717560 -0.2125795312 -0.2627452850\n"
3111" 0.2411410649 -0.8136062969 -0.5627188034\n"
3112" 0.0803403985 -0.2362293752 -0.3691372243\n"
3113"#","\n"
3114"P DZVP-GTH-PADE\n"
3115" 2\n"
3116" 3 0 1 4 2 2\n"
3117" 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000\n"
3118" 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000\n"
3119" 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000\n"
3120" 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000\n"
3121" 3 2 2 1 1\n"
3122" 0.5500000000 1.0000000000\n"
3123"#","\n"
3124"S SZV-GTH-PADE\n"
3125" 1\n"
3126" 3 0 1 4 1 1\n"
3127" 1.8379557070 0.3832201009 0.1221451195\n"
3128" 1.0358088377 -0.1682229539 -0.2752006797\n"
3129" 0.3298020165 -0.8258487331 -0.5729080701\n"
3130" 0.1073546335 -0.2832847829 -0.3825524954\n"
3131"#","\n"
3132"S DZVP-GTH-PADE\n"
3133" 2\n"
3134" 3 0 1 4 2 2\n"
3135" 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000\n"
3136" 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000\n"
3137" 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000\n"
3138" 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000\n"
3139" 3 2 2 1 1\n"
3140" 0.6500000000 1.0000000000\n"
3141"#","\n"
3142"Cl DZVP-GTH-PADE\n"
3143" 2\n"
3144" 3 0 1 4 2 2\n"
3145" 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000\n"
3146" 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000\n"
3147" 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000\n"
3148" 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000\n"
3149" 3 2 2 1 1\n"
3150" 0.7500000000 1.0000000000\n"
3151"#","\n"
3152"Ar DZVP-GTH-PADE\n"
3153" 2\n"
3154" 3 0 1 4 2 2\n"
3155" 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000\n"
3156" 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000\n"
3157" 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000\n"
3158" 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000\n"
3159" 3 2 2 1 1\n"
3160" 0.8500000000 1.0000000000\n"
3161"#","\n"
3162"K DZVP-GTH-PADE\n"
3163" 2\n"
3164" 3 0 1 6 3 3\n"
3165" 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000\n"
3166" 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000\n"
3167" 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000\n"
3168" 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000\n"
3169" 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000\n"
3170" 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000\n"
3171" 3 2 2 1 1\n"
3172" 0.0741000000 1.0000000000\n"
3173"#","\n"
3174"K DZVP-GTH-PADE-CONFINED\n"
3175" 2\n"
3176" 3 0 1 6 3 3\n"
3177" 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000\n"
3178" 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000\n"
3179" 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000\n"
3180" 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000\n"
3181" 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000\n"
3182" 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000\n"
3183" 3 2 2 1 1\n"
3184" 0.0741000000 1.0000000000\n"
3185"#","\n"
3186"# Calcium\n"
3187"# \n"
3188"# Z(nuc) = 20\n"
3189"# Z(eff) = 10\n"
3190"# E(ref) = -36.614864 a.u. (DZV)\n"
3191"# \n"
3192"Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE\n"
3193" 2\n"
3194" 3 0 1 4 3 2\n"
3195" 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000\n"
3196" 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000\n"
3197" 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000\n"
3198" 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000\n"
3199" 3 2 2 1 1\n"
3200" 0.1088000000 1.0000000000\n"
3201"#","\n"
3202"# Scandium\n"
3203"# \n"
3204"# Z(nuc) = 21\n"
3205"# Z(eff) = 11\n"
3206"# E(ref) = -46.447044 a.u.\n"
3207"# \n"
3208"Sc DZV-GTH-PADE\n"
3209" 1\n"
3210" 3 0 2 6 3 2 2\n"
3211" 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865\n"
3212" 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932\n"
3213" 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137\n"
3214" 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705\n"
3215" 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309\n"
3216" 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523\n"
3217"#","\n"
3218"# Titanium\n"
3219"# \n"
3220"# Z(nuc) = 22\n"
3221"# Z(eff) = 12\n"
3222"# E(ref) = -57.906922 a.u.\n"
3223"# \n"
3224"Ti DZV-GTH-PADE\n"
3225" 1\n"
3226" 3 0 2 6 3 2 2\n"
3227" 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505\n"
3228" 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119\n"
3229" 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864\n"
3230" 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935\n"
3231" 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943\n"
3232" 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640\n"
3233"#","\n"
3234"# Titanium\n"
3235"# \n"
3236"# Z(nuc) = 22\n"
3237"# Z(eff) = 12\n"
3238"# r(cov) = 2.494 a.u.\n"
3239"# E(ref) = -57.768017 a.u.\n"
3240"# \n"
3241"Ti DZV-GTH-PADE-CONFINED\n"
3242" 1\n"
3243" 3 0 2 6 3 2 2\n"
3244" 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688\n"
3245" 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412\n"
3246" 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233\n"
3247" 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742\n"
3248" 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049\n"
3249" 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629\n"
3250"#","\n"
3251"# Vanadium\n"
3252"# \n"
3253"# Z(nuc) = 23\n"
3254"# Z(eff) = 13\n"
3255"# E(ref) = -71.188765 a.u.\n"
3256"# \n"
3257"V DZV-GTH-PADE\n"
3258" 1\n"
3259" 3 0 2 6 3 2 2\n"
3260" 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262\n"
3261" 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040\n"
3262" 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101\n"
3263" 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208\n"
3264" 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397\n"
3265" 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584\n"
3266"#","\n"
3267"# Chromium\n"
3268"# \n"
3269"# Z(nuc) = 24\n"
3270"# Z(eff) = 14\n"
3271"# E(ref) = -86.421763 a.u.\n"
3272"# \n"
3273"Cr DZV-GTH-PADE\n"
3274" 1\n"
3275" 3 0 2 6 3 2 2\n"
3276" 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735\n"
3277" 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574\n"
3278" 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508\n"
3279" 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055\n"
3280" 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382\n"
3281" 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944\n"
3282"#","\n"
3283"# Manganese\n"
3284"# \n"
3285"# Z(nuc) = 25\n"
3286"# Z(eff) = 15\n"
3287"# E(ref) = -103.693822 a.u.\n"
3288"# \n"
3289"Mn DZV-GTH-PADE\n"
3290" 1\n"
3291" 3 0 2 6 3 2 2\n"
3292" 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197\n"
3293" 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441\n"
3294" 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521\n"
3295" 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142\n"
3296" 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497\n"
3297" 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336\n"
3298"#","\n"
3299"# Iron\n"
3300"# \n"
3301"# Z(nuc) = 26\n"
3302"# Z(eff) = 16\n"
3303"# E(ref) = -123.167637 a.u.\n"
3304"# \n"
3305"Fe DZV-GTH-PADE\n"
3306" 1\n"
3307" 3 0 2 6 3 2 2\n"
3308" 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973\n"
3309" 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896\n"
3310" 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670\n"
3311" 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890\n"
3312" 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614\n"
3313" 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056\n"
3314"#","\n"
3315"# Cobalt\n"
3316"# \n"
3317"# Z(nuc) = 27\n"
3318"# Z(eff) = 17\n"
3319"# E(ref) = -145.074726 a.u.\n"
3320"# \n"
3321"Co DZV-GTH-PADE\n"
3322" 1\n"
3323" 3 0 2 6 3 2 2\n"
3324" 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329\n"
3325" 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934\n"
3326" 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695\n"
3327" 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534\n"
3328" 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030\n"
3329" 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940\n"
3330"#","\n"
3331"# Nickel\n"
3332"# \n"
3333"# Z(nuc) = 28\n"
3334"# Z(eff) = 18\n"
3335"# E(ref) = -169.014868 a.u. (DZV)\n"
3336"# \n"
3337"Ni SZV-GTH-PADE-q18 SZV-GTH-PADE\n"
3338" 1\n"
3339" 3 0 2 6 2 1 1\n"
3340" 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104\n"
3341" 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964\n"
3342" 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353\n"
3343" 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539\n"
3344" 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814\n"
3345" 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775\n"
3346"#","\n"
3347"Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED\n"
3348" 1\n"
3349" 3 0 2 6 2 1 1\n"
3350" 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528\n"
3351" 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452\n"
3352" 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726\n"
3353" 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363\n"
3354" 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216\n"
3355" 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500\n"
3356"#","\n"
3357"Ni DZV-GTH-PADE-q18 DZV-GTH-PADE\n"
3358" 1\n"
3359" 3 0 2 6 3 2 2\n"
3360" 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181\n"
3361" 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339\n"
3362" 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868\n"
3363" 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351\n"
3364" 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148\n"
3365" 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274\n"
3366"#","\n"
3367"Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED\n"
3368" 1\n"
3369" 3 0 2 6 3 2 2\n"
3370" 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456\n"
3371" 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085\n"
3372" 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476\n"
3373" 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312\n"
3374" 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551\n"
3375" 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821\n"
3376"#","\n"
3377"# Nickel\n"
3378"# \n"
3379"# Z(nuc) = 28\n"
3380"# Z(eff) = 10\n"
3381"# E(ref) = -36.954230 a.u.\n"
3382"# \n"
3383"Ni DZV-GTH-PADE-q10\n"
3384" 1\n"
3385" 3 0 2 6 2 2 2\n"
3386" 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062\n"
3387" 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369\n"
3388" 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016\n"
3389" 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516\n"
3390" 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785\n"
3391" 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041\n"
3392"#","\n"
3393"# Copper\n"
3394"# \n"
3395"# Z(nuc) = 29\n"
3396"# Z(eff) = 11\n"
3397"# E(ref) = -47.922396 a.u.\n"
3398"# \n"
3399"Cu DZV-GTH-PADE\n"
3400" 1\n"
3401" 3 0 2 6 2 2 2\n"
3402" 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492\n"
3403" 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062\n"
3404" 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917\n"
3405" 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212\n"
3406" 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905\n"
3407" 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979\n"
3408"#","\n"
3409"# Zinc\n"
3410"# \n"
3411"# Z(nuc) = 30\n"
3412"# Z(eff) = 12\n"
3413"# E(ref) = -60.408339 a.u.\n"
3414"# \n"
3415"Zn DZV-GTH-PADE\n"
3416" 1\n"
3417" 3 0 2 6 2 2 2\n"
3418" 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361\n"
3419" 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057\n"
3420" 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087\n"
3421" 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612\n"
3422" 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382\n"
3423" 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633\n"
3424"#","\n"
3425"# Zinc\n"
3426"# \n"
3427"# r(cov) = 2.362 a.u.\n"
3428"# E(ref) = -60.299849 a.u.\n"
3429"# \n"
3430"Zn DZV-GTH-PADE-CONFINED\n"
3431" 1\n"
3432" 3 0 2 6 2 2 2\n"
3433" 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104\n"
3434" 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901\n"
3435" 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277\n"
3436" 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487\n"
3437" 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078\n"
3438" 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665\n"
3439"#","\n"
3440"# Bromine\n"
3441"# \n"
3442"# Z(nuc) = 35\n"
3443"# Z(eff) = 7\n"
3444"# E(ref) = -13.399562 a.u.\n"
3445"# \n"
3446"Br DZVP-GTH-PADE\n"
3447" 2\n"
3448" 4 0 1 6 2 2\n"
3449" 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000\n"
3450" 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000\n"
3451" 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000\n"
3452" 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000\n"
3453" 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000\n"
3454" 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000\n"
3455" 4 2 2 1 1\n"
3456" 0.3620000000 1.0000000000\n"
3457"#","\n"
3458"# Yttrium\n"
3459"# \n"
3460"# Z(nuc) = 39\n"
3461"# Z(eff) = 11\n"
3462"# E(ref) = -38.220903 a.u. (DZV)\n"
3463"# \n"
3464"Y SZV-GTH-PADE\n"
3465" 1\n"
3466" 4 0 2 6 2 1 1\n"
3467" 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813\n"
3468" 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216\n"
3469" 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520\n"
3470" 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103\n"
3471" 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916\n"
3472" 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351\n"
3473"#","\n"
3474"Y SZV-GTH-PADE-CONFINED\n"
3475" 1\n"
3476" 4 0 2 6 2 1 1\n"
3477" 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321\n"
3478" 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144\n"
3479" 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704\n"
3480" 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238\n"
3481" 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487\n"
3482" 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548\n"
3483"#","\n"
3484"Y DZV-GTH-PADE\n"
3485" 1\n"
3486" 4 0 2 6 3 2 2\n"
3487" 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000\n"
3488" 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000\n"
3489" 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000\n"
3490" 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000\n"
3491" 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000\n"
3492" 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000\n"
3493"#","\n"
3494"Y DZV-GTH-PADE-CONFINED\n"
3495" 1\n"
3496" 4 0 2 6 3 2 2\n"
3497" 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000\n"
3498" 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000\n"
3499" 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000\n"
3500" 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000\n"
3501" 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000\n"
3502" 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000\n"
3503"#","\n"
3504"# Zirconium\n"
3505"# \n"
3506"# Z(nuc) = 40\n"
3507"# Z(eff) = 12\n"
3508"# E(ref) = -46.893180 a.u. (DZV)\n"
3509"# \n"
3510"Zr SZV-GTH-PADE\n"
3511" 1\n"
3512" 4 0 2 6 2 1 1\n"
3513" 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635\n"
3514" 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576\n"
3515" 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769\n"
3516" 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229\n"
3517" 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932\n"
3518" 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319\n"
3519"#","\n"
3520"Zr SZV-GTH-PADE-CONFINED\n"
3521" 1\n"
3522" 4 0 2 6 2 1 1\n"
3523" 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744\n"
3524" 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657\n"
3525" 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968\n"
3526" 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546\n"
3527" 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602\n"
3528" 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227\n"
3529"#","\n"
3530"Zr DZV-GTH-PADE\n"
3531" 1\n"
3532" 4 0 2 6 3 2 2\n"
3533" 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000\n"
3534" 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000\n"
3535" 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000\n"
3536" 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000\n"
3537" 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000\n"
3538" 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000\n"
3539"#","\n"
3540"Zr DZV-GTH-PADE-CONFINED\n"
3541" 1\n"
3542" 4 0 2 6 3 2 2\n"
3543" 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000\n"
3544" 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000\n"
3545" 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000\n"
3546" 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000\n"
3547" 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000\n"
3548" 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000\n"
3549"#","\n"
3550"# Platinum\n"
3551"# \n"
3552"# Z(nuc) = 78\n"
3553"# Z(eff) = 18\n"
3554"# E(ref) = -120.876931 a.u. (DZV)\n"
3555"# \n"
3556"Pt SZV-GTH-PADE\n"
3557" 1\n"
3558" 5 0 2 5 2 1 1\n"
3559" 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127\n"
3560" 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179\n"
3561" 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585\n"
3562" 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987\n"
3563" 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014\n"
3564"#","\n"
3565"Pt DZV-GTH-PADE\n"
3566" 1\n"
3567" 5 0 2 5 3 2 2\n"
3568" 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000\n"
3569" 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000\n"
3570" 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000\n"
3571" 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000\n"
3572" 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000\n"
3573"#","\n"
3574"# Platinum\n"
3575"# \n"
3576"# Z(nuc) = 78\n"
3577"# Z(eff) = 18\n"
3578"# r(cov) = 2.457 a.u.\n"
3579"# E(ref) = -120.704482 a.u. (DZV)\n"
3580"# \n"
3581"Pt SZV-GTH-PADE-CONFINED\n"
3582" 1\n"
3583" 5 0 2 5 2 1 1\n"
3584" 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963\n"
3585" 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083\n"
3586" 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523\n"
3587" 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550\n"
3588" 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184\n"
3589"#","\n"
3590"Pt DZV-GTH-PADE-CONFINED\n"
3591" 1\n"
3592" 5 0 2 5 3 2 2\n"
3593" 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000\n"
3594" 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000\n"
3595" 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000\n"
3596" 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000\n"
3597" 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000\n"
3598"#","\n"
3599"H DZV-GTH-BLYP\n"
3600" 1\n"
3601" 1 0 0 4 2\n"
3602" 8.5926819670 -0.0253743372 0.0000000000\n"
3603" 1.8741624886 -0.1423057735 0.0000000000\n"
3604" 0.5105244224 -0.2688793627 0.0000000000\n"
3605" 0.1671584984 -0.6811381593 1.0000000000\n"
3606"#","\n"
3607"H DZV-GTH-BLYP-CONFINED\n"
3608" 1\n"
3609" 1 0 0 4 2\n"
3610" 8.5926819670 -0.0295744132 0.0000000000\n"
3611" 1.8741624886 -0.1366960483 0.0000000000\n"
3612" 0.5105244224 -0.3996700661 0.0000000000\n"
3613" 0.1671584984 -0.5535181527 1.0000000000\n"
3614"#","\n"
3615"H DZVP-GTH-BLYP\n"
3616" 2\n"
3617" 1 0 0 4 2\n"
3618" 8.5926819670 -0.0253743372 0.0000000000\n"
3619" 1.8741624886 -0.1423057735 0.0000000000\n"
3620" 0.5105244224 -0.2688793627 0.0000000000\n"
3621" 0.1671584984 -0.6811381593 1.0000000000\n"
3622" 2 1 1 1 1\n"
3623" 0.7000000000 1.0000000000\n"
3624"#","\n"
3625"H DZVP-GTH-BLYP-CONFINED\n"
3626" 2\n"
3627" 1 0 0 4 2\n"
3628" 8.5926819670 -0.0295744132 0.0000000000\n"
3629" 1.8741624886 -0.1366960483 0.0000000000\n"
3630" 0.5105244224 -0.3996700661 0.0000000000\n"
3631" 0.1671584984 -0.5535181527 1.0000000000\n"
3632" 2 1 1 1 1\n"
3633" 0.7000000000 1.0000000000\n"
3634"#","\n"
3635"He DZV-GTH-BLYP\n"
3636" 1\n"
3637" 1 0 0 4 2\n"
3638" 11.1193917922 -0.0770450237 0.0000000000\n"
3639" 2.7858130727 -0.2506337219 0.0000000000\n"
3640" 0.7622149528 -0.4810430873 0.0000000000\n"
3641" 0.2069465438 -0.3647148361 1.0000000000\n"
3642"#","\n"
3643"He DZVP-GTH-BLYP\n"
3644" 2\n"
3645" 1 0 0 4 2\n"
3646" 11.1193917922 -0.0770450237 0.0000000000\n"
3647" 2.7858130727 -0.2506337219 0.0000000000\n"
3648" 0.7622149528 -0.4810430873 0.0000000000\n"
3649" 0.2069465438 -0.3647148361 1.0000000000\n"
3650" 2 1 1 1 1\n"
3651" 0.7000000000 1.0000000000\n"
3652"#","\n"
3653"Li DZV-GTH-BLYP\n"
3654" 1\n"
3655" 1 0 0 6 3\n"
3656" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000\n"
3657" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000\n"
3658" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000\n"
3659" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000\n"
3660" 0.0767907273 0.0115877019 0.5683374551 0.0000000000\n"
3661" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000\n"
3662"#","\n"
3663"Li DZVP-GTH-BLYP\n"
3664" 1\n"
3665" 1 0 1 6 3 3\n"
3666" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3667" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3668" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3669" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
3670" 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
3671" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
3672"#","\n"
3673"Be DZV-GTH-BLYP\n"
3674" 1\n"
3675" 1 0 0 6 3\n"
3676" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000\n"
3677" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000\n"
3678" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000\n"
3679" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000\n"
3680" 0.1816198908 0.0129440911 0.5661714027 0.0000000000\n"
3681" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000\n"
3682"#","\n"
3683"Be DZVP-GTH-BLYP\n"
3684" 1\n"
3685" 1 0 1 6 3 3\n"
3686" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3687" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3688" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000\n"
3689" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000\n"
3690" 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000\n"
3691" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000\n"
3692"#","\n"
3693"B DZVP-GTH-BLYP\n"
3694" 2\n"
3695" 2 0 1 4 2 2\n"
3696" 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000\n"
3697" 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000\n"
3698" 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000\n"
3699" 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000\n"
3700" 3 2 2 1 1\n"
3701" 0.4000000000 1.0000000000\n"
3702"#","\n"
3703"C DZVP-GTH-BLYP\n"
3704" 2\n"
3705" 2 0 1 4 2 2\n"
3706" 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000\n"
3707" 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000\n"
3708" 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000\n"
3709" 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000\n"
3710" 3 2 2 1 1\n"
3711" 0.6000000000 1.0000000000\n"
3712"#","\n"
3713"N DZVP-GTH-BLYP\n"
3714" 2\n"
3715" 2 0 1 4 2 2\n"
3716" 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000\n"
3717" 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000\n"
3718" 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000\n"
3719" 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000\n"
3720" 3 2 2 1 1\n"
3721" 0.7000000000 1.0000000000\n"
3722"#","\n"
3723"O DZVP-GTH-BLYP\n"
3724" 2\n"
3725" 2 0 1 4 2 2\n"
3726" 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000\n"
3727" 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000\n"
3728" 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000\n"
3729" 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000\n"
3730" 3 2 2 1 1\n"
3731" 0.8000000000 1.0000000000\n"
3732"#","\n"
3733"O DZVP-GTH-BLYP-CONFINED\n"
3734" 2\n"
3735" 2 0 1 4 2 2\n"
3736" 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000\n"
3737" 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000\n"
3738" 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000\n"
3739" 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000\n"
3740" 3 2 2 1 1\n"
3741" 0.8000000000 1.0000000000\n"
3742"#","\n"
3743"F DZVP-GTH-BLYP\n"
3744" 2\n"
3745" 2 0 1 4 2 2\n"
3746" 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000\n"
3747" 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000\n"
3748" 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000\n"
3749" 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000\n"
3750" 3 2 2 1 1\n"
3751" 1.0000000000 1.0000000000\n"
3752"#","\n"
3753"Ne DZVP-GTH-BLYP\n"
3754" 2\n"
3755" 2 0 1 4 2 2\n"
3756" 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000\n"
3757" 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000\n"
3758" 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000\n"
3759" 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000\n"
3760" 3 2 2 1 1\n"
3761" 1.2000000000 1.0000000000\n"
3762"#","\n"
3763"Na DZVP-GTH-BLYP\n"
3764" 2\n"
3765" 2 0 1 6 3 3\n"
3766" 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000\n"
3767" 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000\n"
3768" 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000\n"
3769" 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000\n"
3770" 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000\n"
3771" 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000\n"
3772" 3 2 2 1 1\n"
3773" 0.1169000000 1.0000000000\n"
3774"#","\n"
3775"Mg DZVP-GTH-BLYP\n"
3776" 2\n"
3777" 2 0 1 6 3 3\n"
3778" 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000\n"
3779" 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000\n"
3780" 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000\n"
3781" 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000\n"
3782" 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000\n"
3783" 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000\n"
3784" 3 2 2 1 1\n"
3785" 0.1870000000 1.0000000000\n"
3786"#","\n"
3787"Al DZVP-GTH-BLYP\n"
3788" 2\n"
3789" 3 0 1 4 2 2\n"
3790" 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000\n"
3791" 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000\n"
3792" 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000\n"
3793" 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000\n"
3794" 3 2 2 1 1\n"
3795" 0.3000000000 1.0000000000\n"
3796"#","\n"
3797"Al DZVP-GTH-BLYP-CONFINED\n"
3798" 2\n"
3799" 3 0 1 4 2 2\n"
3800" 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000\n"
3801" 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000\n"
3802" 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000\n"
3803" 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000\n"
3804" 3 2 2 1 1\n"
3805" 0.3000000000 1.0000000000\n"
3806"#","\n"
3807"Si DZVP-GTH-BLYP\n"
3808" 2\n"
3809" 3 0 1 4 2 2\n"
3810" 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000\n"
3811" 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000\n"
3812" 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000\n"
3813" 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000\n"
3814" 3 2 2 1 1\n"
3815" 0.4500000000 1.0000000000\n"
3816"#","\n"
3817"Si DZVP-GTH-BLYP-CONFINED\n"
3818" 2\n"
3819" 3 0 1 4 2 2\n"
3820" 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000\n"
3821" 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000\n"
3822" 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000\n"
3823" 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000\n"
3824" 3 2 2 1 1\n"
3825" 0.4500000000 1.0000000000\n"
3826"#","\n"
3827"P DZVP-GTH-BLYP\n"
3828" 2\n"
3829" 3 0 1 4 2 2\n"
3830" 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000\n"
3831" 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000\n"
3832" 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000\n"
3833" 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000\n"
3834" 3 2 2 1 1\n"
3835" 0.5500000000 1.0000000000\n"
3836"#","\n"
3837"S DZVP-GTH-BLYP\n"
3838" 2\n"
3839" 3 0 1 4 2 2\n"
3840" 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000\n"
3841" 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000\n"
3842" 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000\n"
3843" 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000\n"
3844" 3 2 2 1 1\n"
3845" 0.6500000000 1.0000000000\n"
3846"#","\n"
3847"Cl DZVP-GTH-BLYP\n"
3848" 2\n"
3849" 3 0 1 4 2 2\n"
3850" 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000\n"
3851" 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000\n"
3852" 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000\n"
3853" 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000\n"
3854" 3 2 2 1 1\n"
3855" 0.7500000000 1.0000000000\n"
3856"#","\n"
3857"Ar DZVP-GTH-BLYP\n"
3858" 2\n"
3859" 3 0 1 4 2 2\n"
3860" 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000\n"
3861" 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000\n"
3862" 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000\n"
3863" 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000\n"
3864" 3 2 2 1 1\n"
3865" 0.8500000000 1.0000000000\n"
3866"#","\n"
3867"K DZVP-GTH-BLYP\n"
3868" 2\n"
3869" 3 0 1 6 3 3\n"
3870" 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000\n"
3871" 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000\n"
3872" 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000\n"
3873" 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000\n"
3874" 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000\n"
3875" 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000\n"
3876" 3 2 2 1 1\n"
3877" 0.0741000000 1.0000000000\n"
3878"#","\n"
3879"K DZVP-GTH-BLYP-CONFINED\n"
3880" 2\n"
3881" 3 0 1 6 3 3\n"
3882" 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000\n"
3883" 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000\n"
3884" 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000\n"
3885" 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000\n"
3886" 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000\n"
3887" 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000\n"
3888" 3 2 2 1 1\n"
3889" 0.0741000000 1.0000000000\n"
3890"#","\n"
3891"# Titanium\n"
3892"# \n"
3893"# Z(nuc) = 22\n"
3894"# Z(eff) = 12\n"
3895"# E(ref) = -57.936907 a.u.\n"
3896"# \n"
3897"Ti DZV-GTH-BLYP\n"
3898" 1\n"
3899" 3 0 2 6 3 2 2\n"
3900" 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049\n"
3901" 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460\n"
3902" 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080\n"
3903" 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556\n"
3904" 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912\n"
3905" 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496\n"
3906"#","\n"
3907"# Barium\n"
3908"# \n"
3909"# Z(nuc) = 56\n"
3910"# Z(eff) = 10\n"
3911"# E(ref) = -25.242058 a.u.\n"
3912"# \n"
3913"Ba SZV-GTH-BLYP\n"
3914" 1\n"
3915" 5 0 1 3 2 1\n"
3916" 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393\n"
3917" 0.3546440900 1.2590856152 0.8249457612 1.0335378927\n"
3918" 0.0425115800 0.0618835363 -1.1709205133 0.1096101386\n"
3919"#","\n"
3920"# Hydrogen\n"
3921"# \n"
3922"# Z(nuc) = 1\n"
3923"# Z(eff) = 1\n"
3924"# E(ref) = -0.387060 a.u. (DZV)\n"
3925"# \n"
3926"H DZV-GTH-PBE\n"
3927" 1\n"
3928" 1 0 0 4 2\n"
3929" 8.4486934208 -0.0290463773 0.0000000000\n"
3930" 1.8581649215 -0.1327955318 0.0000000000\n"
3931" 0.5076108225 -0.4061407363 0.0000000000\n"
3932" 0.1673904511 -0.5490803703 1.0000000000\n"
3933"#","\n"
3934"H DZVP-GTH-PBE\n"
3935" 2\n"
3936" 1 0 0 4 2\n"
3937" 8.4486934208 -0.0290463773 0.0000000000\n"
3938" 1.8581649215 -0.1327955318 0.0000000000\n"
3939" 0.5076108225 -0.4061407363 0.0000000000\n"
3940" 0.1673904511 -0.5490803703 1.0000000000\n"
3941" 2 1 1 1 1\n"
3942" 0.7000000000 1.0000000000\n"
3943"#","\n"
3944"# Carbon\n"
3945"# \n"
3946"# Z(nuc) = 6\n"
3947"# Z(eff) = 4\n"
3948"# E(ref) = -5.357012 a.u. (DZV)\n"
3949"# \n"
3950"C DZVP-GTH-PBE\n"
3951" 2\n"
3952" 2 0 1 4 2 2\n"
3953" 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000\n"
3954" 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000\n"
3955" 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000\n"
3956" 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000\n"
3957" 3 2 2 1 1\n"
3958" 0.6000000000 1.0000000000\n"
3959"#","\n"
3960"# Nitrogen\n"
3961"# \n"
3962"# Z(nuc) = 7\n"
3963"# Z(eff) = 5\n"
3964"# E(ref) = -9.642007 a.u. (DZV)\n"
3965"# \n"
3966"N DZVP-GTH-PBE\n"
3967" 2\n"
3968" 2 0 1 4 2 2\n"
3969" 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000\n"
3970" 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000\n"
3971" 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000\n"
3972" 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000\n"
3973" 3 2 2 1 1\n"
3974" 0.7000000000 1.0000000000\n"
3975"#","\n"
3976"# Oxygen\n"
3977"# \n"
3978"# Z(nuc) = 8\n"
3979"# Z(eff) = 6\n"
3980"# E(ref) = -15.773873 a.u. (DZV)\n"
3981"# \n"
3982"O DZVP-GTH-PBE\n"
3983" 2\n"
3984" 2 0 1 4 2 2\n"
3985" 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000\n"
3986" 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000\n"
3987" 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000\n"
3988" 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000\n"
3989" 3 2 2 1 1\n"
3990" 0.8000000000 1.0000000000\n"
3991"#","\n"
3992"# Magnesium\n"
3993"# \n"
3994"# Z(nuc) = 12\n"
3995"# Z(eff) = 10\n"
3996"# E(ref) = -63.225154 a.u. (DZV)\n"
3997"# \n"
3998"Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE\n"
3999" 2\n"
4000" 2 0 1 6 3 3\n"
4001" 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000\n"
4002" 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000\n"
4003" 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000\n"
4004" 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000\n"
4005" 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000\n"
4006" 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000\n"
4007" 3 2 2 1 1\n"
4008" 0.1870000000 1.0000000000\n"
4009"#","\n"
4010"# Magnesium\n"
4011"# \n"
4012"# all radii fixed to 0.18\n"
4013"# \n"
4014"# Z(nuc) = 12\n"
4015"# Z(eff) = 10\n"
4016"# E(ref) = -62.588650 a.u. (DZV)\n"
4017"# \n"
4018"Mg DZV-GTH-PBE-q10-soft\n"
4019" 2\n"
4020" 2 0 1 6 3 3\n"
4021" 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000\n"
4022" 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000\n"
4023" 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000\n"
4024" 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000\n"
4025" 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000\n"
4026" 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000\n"
4027" 3 2 2 1 1\n"
4028" 0.1870000000 1.0000000000\n"
4029"#","\n"
4030"# Magnesium\n"
4031"# \n"
4032"# Z(nuc) = 12\n"
4033"# Z(eff) = 2\n"
4034"# E(ref) = -0.826790 a.u. (DZV)\n"
4035"# \n"
4036"Mg DZVP-GTH-PBE-q2\n"
4037" 2\n"
4038" 3 0 0 4 2\n"
4039" 1.4682667137 0.0219081251 0.0000000000\n"
4040" 0.6661420794 0.1894369669 0.0000000000\n"
4041" 0.1116164481 -0.6758108328 0.0000000000\n"
4042" 0.0398960535 -0.4565650195 1.0000000000\n"
4043" 3 1 1 1 1\n"
4044" 0.2000000000 1.0000000000\n"
4045"#","\n"
4046"# Silicon\n"
4047"# \n"
4048"# Z(nuc) = 14\n"
4049"# Z(eff) = 4\n"
4050"# E(ref) = -3.739451 a.u. (DZV)\n"
4051"# \n"
4052"Si DZVP-GTH-PBE\n"
4053" 2\n"
4054" 3 0 1 4 2 2\n"
4055" 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000\n"
4056" 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000\n"
4057" 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000\n"
4058" 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000\n"
4059" 3 2 2 1 1\n"
4060" 0.4500000000 1.0000000000\n"
4061"#","\n"
4062"# Phosphorus\n"
4063"# \n"
4064"# Z(nuc) = 15\n"
4065"# Z(eff) = 5\n"
4066"# E(ref) = -6.396285 a.u. (DZV)\n"
4067"# \n"
4068"P DZVP-GTH-PBE\n"
4069" 2\n"
4070" 3 0 1 4 2 2\n"
4071" 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000\n"
4072" 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000\n"
4073" 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000\n"
4074" 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000\n"
4075" 3 2 2 1 1\n"
4076" 0.5500000000 1.0000000000\n"
4077"#","\n"
4078"# Sulfur\n"
4079"# \n"
4080"# Z(nuc) = 16\n"
4081"# Z(eff) = 6\n"
4082"# E(ref) = -10.064918 a.u. (DZV)\n"
4083"# \n"
4084"S DZVP-GTH-PBE\n"
4085" 2\n"
4086" 3 0 1 4 2 2\n"
4087" 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000\n"
4088" 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000\n"
4089" 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000\n"
4090" 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000\n"
4091" 3 2 2 1 1\n"
4092" 0.6500000000 1.0000000000\n"
4093"#","\n"
4094"# Calcium\n"
4095"# \n"
4096"# Z(nuc) = 20\n"
4097"# Z(eff) = 10\n"
4098"# E(ref) = -36.615304 a.u. (DZV)\n"
4099"# \n"
4100"Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE\n"
4101" 2\n"
4102" 3 0 1 4 3 2\n"
4103" 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000\n"
4104" 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000\n"
4105" 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000\n"
4106" 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000\n"
4107" 3 2 2 1 1\n"
4108" 0.1088000000 1.0000000000\n"
4109"#","\n"
4110"Au TZ-GTH\n"
4111" 1\n"
4112" 1 0 2 6 3 3 3\n"
4113" 3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677\n"
4114" 1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487\n"
4115" .7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825\n"
4116" .3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000\n"
4117" .1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583\n"
4118" .0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178\n"
4119"#","\n"
4120"H TZVDD3DF3PD-GTH-BLYP\n"
4121" 6\n"
4122" 1 0 0 4 3\n"
4123" 8.5926819670 -0.0253743372 0.0000000000 0.0\n"
4124" 1.8741624886 -0.1423057735 0.0000000000 0.0\n"
4125" 0.5105244224 -0.2688793627 0.0000000000 1.0\n"
4126" 0.1671584984 -0.6811381593 1.0000000000 0.0\n"
4127" 2 1 1 1 1\n"
4128" 3.0000 1.0\n"
4129" 2 1 1 1 1\n"
4130" 0.7500 1.0\n"
4131" 2 1 1 1 1\n"
4132" 0.1875 1.0\n"
4133" 3 2 2 1 1\n"
4134" 1.0000 1.0\n"
4135" 1 0 0 1 1\n"
4136" 0.0360 1.0\n"
4137"#","\n"
4138"He TZVDD3DF3PD-GTH-BLYP\n"
4139" 5\n"
4140" 1 0 0 4 3\n"
4141" 11.1193917922 -0.0770450237 0.0000000000 0.0\n"
4142" 2.7858130727 -0.2506337219 0.0000000000 0.0\n"
4143" 0.7622149528 -0.4810430873 0.0000000000 1.0\n"
4144" 0.2069465438 -0.3647148361 1.0000000000 0.0\n"
4145" 2 1 1 1 1\n"
4146" 3.0000 1.0\n"
4147" 2 1 1 1 1\n"
4148" 0.7500 1.0\n"
4149" 2 1 1 1 1\n"
4150" 0.1875 1.0\n"
4151" 3 2 2 1 1\n"
4152" 2.0000 1.0\n"
4153"#","\n"
4154"Li TZVDD3DF3PD-GTH-BLYP\n"
4155" 6\n"
4156" 2 0 1 6 5 3\n"
4157" 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4158" 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4159" 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4160" 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0\n"
4161" 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0\n"
4162" 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0\n"
4163" 3 2 2 1 1\n"
4164" 0.8000 1.0\n"
4165" 3 2 2 1 1\n"
4166" 0.2000 1.0\n"
4167" 3 2 2 1 1\n"
4168" 0.0500 1.0\n"
4169" 4 3 3 1 1\n"
4170" 0.1500 1.0\n"
4171" 2 0 1 1 1 1\n"
4172" 0.0074 1.0 1.0\n"
4173"#","\n"
4174"Be TZVDD3DF3PD-GTH-BLYP\n"
4175" 6\n"
4176" 1 0 1 6 5 3\n"
4177" 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4178" 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4179" 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0\n"
4180" 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0\n"
4181" 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0\n"
4182" 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0\n"
4183" 3 2 2 1 1\n"
4184" 1.02000 1.0\n"
4185" 3 2 2 1 1\n"
4186" 0.25500 1.0\n"
4187" 3 2 2 1 1\n"
4188" 0.06375 1.0\n"
4189" 4 3 3 1 1\n"
4190" 0.26000 1.0\n"
4191" 2 0 1 1 1 1\n"
4192" 0.0207 1.0 1.0\n"
4193"#","\n"
4194"B TZVDD3DF3PD-GTH-BLYP\n"
4195" 6\n"
4196" 2 0 1 4 3 3\n"
4197" 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0\n"
4198" 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0\n"
4199" 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0\n"
4200" 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0\n"
4201" 3 2 2 1 1\n"
4202" 1.60400 1.0\n"
4203" 3 2 2 1 1\n"
4204" 0.40100 1.0\n"
4205" 3 2 2 1 1\n"
4206" 0.10025 1.0\n"
4207" 4 3 3 1 1\n"
4208" 0.50000 1.0\n"
4209" 2 0 1 1 1 1\n"
4210" 0.03150 1.0 1.0\n"
4211"#","\n"
4212"C TZVDD3DF3PD-GTH-BLYP\n"
4213" 6\n"
4214" 2 0 1 4 3 3\n"
4215" 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0\n"
4216" 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0\n"
4217" 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0\n"
4218" 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0\n"
4219" 3 2 2 1 1\n"
4220" 2.50400 1.0\n"
4221" 3 2 2 1 1\n"
4222" 0.62600 1.0\n"
4223" 3 2 2 1 1\n"
4224" 0.15650 1.0\n"
4225" 4 3 3 1 1\n"
4226" 0.80000 1.0\n"
4227" 2 0 1 1 1 1\n"
4228" 0.04380 1.0 1.0\n"
4229"#","\n"
4230"N TZVDD3DF3PD-GTH-BLYP\n"
4231" 6\n"
4232" 2 0 1 4 3 3\n"
4233" 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0\n"
4234" 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0\n"
4235" 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0\n"
4236" 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0\n"
4237" 3 2 2 1 1\n"
4238" 3.65200 1.0\n"
4239" 3 2 2 1 1\n"
4240" 0.91300 1.0\n"
4241" 3 2 2 1 1\n"
4242" 0.22825 1.0\n"
4243" 4 3 3 1 1\n"
4244" 1.00000 1.0\n"
4245" 2 0 1 1 1 1\n"
4246" 0.06390 1.0 1.0\n"
4247"#","\n"
4248"O TZVDD3DF3PD-GTH-BLYP\n"
4249" 6\n"
4250" 2 0 1 4 3 3\n"
4251" 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0\n"
4252" 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0\n"
4253" 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0\n"
4254" 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0\n"
4255" 3 2 2 1 1\n"
4256" 5.16000 1.0\n"
4257" 3 2 2 1 1\n"
4258" 1.29200 1.0\n"
4259" 3 2 2 1 1\n"
4260" 0.33250 1.0\n"
4261" 4 3 3 1 1\n"
4262" 1.40000 1.0\n"
4263" 2 0 1 1 1 1\n"
4264" 0.08450 1.0 1.0\n"
4265"#","\n"
4266"F TZVDD3DF3PD-GTH-BLYP\n"
4267" 6\n"
4268" 2 0 1 4 3 3\n"
4269" 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0\n"
4270" 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0\n"
4271" 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0\n"
4272" 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0\n"
4273" 3 2 2 1 1\n"
4274" 7.00000 1.0\n"
4275" 3 2 2 1 1\n"
4276" 1.75000 1.0\n"
4277" 3 2 2 1 1\n"
4278" 0.43750 1.0\n"
4279" 4 3 3 1 1\n"
4280" 1.85000 1.0\n"
4281" 2 0 1 1 1 1\n"
4282" 0.10760 1.0 1.0\n"
4283"#","\n"
4284"Ne TZVDD3DF3PD-GTH-BLYP\n"
4285" 6\n"
4286" 2 0 1 4 3 3\n"
4287" 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0\n"
4288" 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0\n"
4289" 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0\n"
4290" 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0\n"
4291" 3 2 2 1 1\n"
4292" 9.21600 1.0\n"
4293" 3 2 2 1 1\n"
4294" 2.30400 1.0\n"
4295" 3 2 2 1 1\n"
4296" 0.57600 1.0\n"
4297" 4 3 3 1 1\n"
4298" 2.50000 1.0\n"
4299" 2 0 1 1 1 1\n"
4300" 0.13000 1.0 1.0\n"
4301"#","\n"
4302"Na TZVDD3DF3PD-GTH-BLYP\n"
4303" 6\n"
4304" 2 0 1 6 5 5\n"
4305" 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0\n"
4306" 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0\n"
4307" 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0\n"
4308" 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0\n"
4309" 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0\n"
4310" 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0\n"
4311" 3 2 2 1 1\n"
4312" 0.70000 1.0\n"
4313" 3 2 2 1 1\n"
4314" 0.17500 1.0\n"
4315" 3 2 2 1 1\n"
4316" 0.04375 1.0\n"
4317" 4 3 3 1 1\n"
4318" 0.15000 1.0\n"
4319" 2 0 1 1 1 1\n"
4320" 0.00760 1.0 1.0\n"
4321"#","\n"
4322"Mg TZVDD3DF3PD-GTH-BLYP\n"
4323" 6\n"
4324" 2 0 1 6 5 5\n"
4325" 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0\n"
4326" 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0\n"
4327" 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0\n"
4328" 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0\n"
4329" 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0\n"
4330" 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0\n"
4331" 3 2 2 1 1\n"
4332" 0.70000 1.0\n"
4333" 3 2 2 1 1\n"
4334" 0.17500 1.0\n"
4335" 3 2 2 1 1\n"
4336" 0.04375 1.0\n"
4337" 4 3 3 1 1\n"
4338" 0.20000 1.0\n"
4339" 2 0 1 1 1 1\n"
4340" 0.01460 1.0 1.0\n"
4341"#","\n"
4342"Al TZVDD3DF3PD-GTH-BLYP\n"
4343" 6\n"
4344" 3 0 1 4 3 3\n"
4345" 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0\n"
4346" 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0\n"
4347" 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0\n"
4348" 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0\n"
4349" 3 2 2 1 1\n"
4350" 1.30000 1.0\n"
4351" 3 2 2 1 1\n"
4352" 0.32500 1.0\n"
4353" 3 2 2 1 1\n"
4354" 0.08125 1.0\n"
4355" 4 3 3 1 1\n"
4356" 0.25000 1.0\n"
4357" 2 0 1 1 1 1\n"
4358" 0.03180 1.0 1.0\n"
4359"#","\n"
4360"Si TZVDD3DF3PD-GTH-BLYP\n"
4361" 6\n"
4362" 3 0 1 4 3 3\n"
4363" 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0\n"
4364" 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0\n"
4365" 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0\n"
4366" 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0\n"
4367" 3 2 2 1 1\n"
4368" 1.80000 1.0\n"
4369" 3 2 2 1 1\n"
4370" 0.45000 1.0\n"
4371" 3 2 2 1 1\n"
4372" 0.11250 1.0\n"
4373" 4 3 3 1 1\n"
4374" 0.32000 1.0\n"
4375" 2 0 1 1 1 1\n"
4376" 0.03310 1.0 1.0\n"
4377"#","\n"
4378"P TZVDD3DF3PD-GTH-BLYP\n"
4379" 6\n"
4380" 3 0 1 4 3 3\n"
4381" 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0\n"
4382" 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0\n"
4383" 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0\n"
4384" 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0\n"
4385" 3 2 2 1 1\n"
4386" 2.20000 1.0\n"
4387" 3 2 2 1 1\n"
4388" 0.55000 1.0\n"
4389" 3 2 2 1 1\n"
4390" 0.13750 1.0\n"
4391" 4 3 3 1 1\n"
4392" 0.45000 1.0\n"
4393" 2 0 1 1 1 1\n"
4394" 0.03480 1.0 1.0\n"
4395"#","\n"
4396"S TZVDD3DF3PD-GTH-BLYP\n"
4397" 6\n"
4398" 3 0 1 4 3 3\n"
4399" 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0\n"
4400" 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0\n"
4401" 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0\n"
4402" 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0\n"
4403" 3 2 2 1 1\n"
4404" 2.60000 1.0\n"
4405" 3 2 2 1 1\n"
4406" 0.65000 1.0\n"
4407" 3 2 2 1 1\n"
4408" 0.16250 1.0\n"
4409" 4 3 3 1 1\n"
4410" 0.55000 1.0\n"
4411" 2 0 1 1 1 1\n"
4412" 0.04050 1.0 1.0\n"
4413"#","\n"
4414"Cl TZVDD3DF3PD-GTH-BLYP\n"
4415" 6\n"
4416" 3 0 1 4 3 3\n"
4417" 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0\n"
4418" 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0\n"
4419" 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0\n"
4420" 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0\n"
4421" 3 2 2 1 1\n"
4422" 3.00000 1.0\n"
4423" 3 2 2 1 1\n"
4424" 0.75000 1.0\n"
4425" 3 2 2 1 1\n"
4426" 0.18750 1.0\n"
4427" 4 3 3 1 1\n"
4428" 0.70000 1.0\n"
4429" 2 0 1 1 1 1\n"
4430" 0.04830 1.0 1.0\n"
4431"#","\n"
4432"Ar TZVDD3DF3PD-GTH-BLYP\n"
4433" 6\n"
4434" 3 0 1 4 3 3\n"
4435" 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0\n"
4436" 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0\n"
4437" 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0\n"
4438" 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0\n"
4439" 3 2 2 1 1\n"
4440" 3.40000 1.0\n"
4441" 3 2 2 1 1\n"
4442" 0.85000 1.0\n"
4443" 3 2 2 1 1\n"
4444" 0.21250 1.0\n"
4445" 4 3 3 1 1\n"
4446" 0.85000 1.0\n"
4447" 2 0 1 1 1 1\n"
4448" 0.06000 1.0 1.0\n"
4449"#"};
basis_keys
char * basis_keys[N_BASIS]
Definition cp2k_basis.c:291
basis_elem
char * basis_elem[N_BASIS]
Definition cp2k_basis.c:40
cp2k_basis
char * cp2k_basis[N_BASIS]
Definition cp2k_basis.c:542
global.h
Global variable declarations Global convenience function declarations Global data structure defin...