-
Notifications
You must be signed in to change notification settings - Fork 2
/
Copy pathnrlmol_coefadjusted.gbs
9447 lines (9445 loc) · 340 KB
/
nrlmol_coefadjusted.gbs
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
!--------------------------------------------
! NRLMOL Basis Set
! Version v0.1
!--------------------------------------------
! Basis set: NRLMOL default basis set
! Description: Imported from ISYMGEN file(s)
! Gaussinan format
! Contraction coef adjusted with
! the values of alpha
!--------------------------------------------
****
H 0
S 6 1.00
77.84080190 0.00143694
11.53441740 0.01124214
2.61385814 0.05503968
0.73216633 0.17611050
0.22838190 0.33043156
0.07450697 0.25143527
S 1 1.00
0.73216633 1.00000000
S 1 1.00
0.22838190 1.00000000
S 1 1.00
0.07450697 1.00000000
P 1 1.00
2.61385814 1.00000000
P 1 1.00
0.73216633 1.00000000
P 1 1.00
0.22838190 1.00000000
P 1 1.00 Extrabasis
0.07450697 1.00000000
D 1 1.00
0.73216633 1.00000000
D 1 1.00 Extrabasis
0.22838190 1.00000000
****
He 0
S 8 1.00
1064.32814000 0.00027706
159.52416500 0.00215233
36.11871570 0.01119265
10.16995400 0.04375994
3.27468932 0.12442322
1.12542848 0.24218053
0.39566135 0.29243291
0.13821037 0.12725619
S 1 1.00
1.12542848 1.00000000
S 1 1.00
0.39566135 1.00000000
S 1 1.00
0.13821037 1.00000000
P 1 1.00
3.27468932 1.00000000
P 1 1.00
1.12542848 1.00000000
P 1 1.00
0.39566135 1.00000000
P 1 1.00 Extrabasis
0.13821037 1.00000000
D 1 1.00
1.12542848 1.00000000
D 1 1.00 Extrabasis
0.39566135 1.00000000
****
Li 0
S 10 1.00
3200.24067000 0.00020476
477.96152300 0.00159486
108.46472100 0.00829589
30.62291260 0.03318553
9.92591602 0.10107473
3.48869502 0.21969269
1.28213416 0.30176481
0.46694187 0.16370370
0.07604788 0.00713199
0.02827845 -0.00225404
S 10 1.00
3200.24067000 -0.00003659
477.96152300 -0.00028457
108.46472100 -0.00149202
30.62291260 -0.00602066
9.92591602 -0.01915222
3.48869502 -0.04573641
1.28213416 -0.08196393
0.46694187 -0.07095717
0.07604788 0.37030497
0.02827845 0.40862376
S 1 1.00
0.46694187 1.00000000
S 1 1.00
0.07604788 1.00000000
S 1 1.00
0.02827845 1.00000000
P 1 1.00
1.28213416 1.00000000
P 1 1.00
0.46694187 1.00000000
P 1 1.00
0.07604788 1.00000000
P 1 1.00 Extrabasis
0.02827845 1.00000000
D 1 1.00
0.46694187 1.00000000
D 1 1.00 Extrabasis
0.07604788 1.00000000
****
Be 0
S 10 1.00
5859.50708000 0.00020258
877.62084100 0.00157500
199.17234000 0.00819142
56.26307070 0.03285904
18.26961590 0.10091638
6.47366715 0.22237232
2.44568870 0.29656096
0.93417392 0.16165070
0.18170392 0.00757293
0.05906470 -0.00187568
S 10 1.00
5859.50708000 -0.00004176
877.62084100 -0.00032068
199.17234000 -0.00170927
56.26307070 -0.00677772
18.26961590 -0.02250673
6.47366715 -0.05279883
2.44568870 -0.09934589
0.93417392 -0.06982120
0.18170392 0.39212249
0.05906470 0.40214313
S 1 1.00
0.93417392 1.00000000
S 1 1.00
0.18170392 1.00000000
S 1 1.00
0.05906470 1.00000000
P 1 1.00
2.44568870 1.00000000
P 1 1.00
0.93417392 1.00000000
P 1 1.00
0.18170392 1.00000000
P 1 1.00 Extrabasis
0.05906470 1.00000000
D 1 1.00
0.93417392 1.00000000
D 1 1.00 Extrabasis
0.18170392 1.00000000
****
B 0
S 12 1.00
17151.54660000 0.00009469
2539.34765000 0.00074694
572.91000100 0.00394128
161.08645700 0.01633061
52.18849780 0.05484980
18.61757420 0.14271121
7.05542441 0.26505668
2.77614916 0.26493172
1.08659852 0.07994656
0.41014343 -0.00192895
0.15187723 0.00133538
0.05476114 -0.00038023
S 12 1.00
17151.54660000 -0.00002080
2539.34765000 -0.00016505
572.91000100 -0.00086685
161.08645700 -0.00366157
52.18849780 -0.01245739
18.61757420 -0.03529514
7.05542441 -0.07551626
2.77614916 -0.11162935
1.08659852 -0.03921485
0.41014343 0.27274845
0.15187723 0.43198656
0.05476114 0.11259551
S 1 1.00
0.41014343 1.00000000
S 1 1.00
0.15187723 1.00000000
S 1 1.00
0.05476114 1.00000000
P 12 1.00
17151.54660000 0.00000007
2539.34765000 0.00000110
572.91000100 0.00001528
161.08645700 0.00010476
52.18849780 0.00073125
18.61757420 0.00328476
7.05542441 0.01470718
2.77614916 0.04608683
1.08659852 0.13437268
0.41014343 0.28288555
0.15187723 0.34570915
0.05476114 0.20728523
P 1 1.00
0.41014343 1.00000000
P 1 1.00
0.15187723 1.00000000
P 1 1.00
0.05476114 1.00000000
D 1 1.00
1.08659852 1.00000000
D 1 1.00
0.41014343 1.00000000
D 1 1.00
0.15187723 1.00000000
D 1 1.00 Extrabasis
0.05476114 1.00000000
****
C 0
S 12 1.00
22213.36090000 0.00010878
3331.73698000 0.00084370
757.90134600 0.00440608
214.54371900 0.01806156
69.92488940 0.05988504
25.08613490 0.15321041
9.59104175 0.27397862
3.80245571 0.25334956
1.48918542 0.06384863
0.57487653 -0.00250931
0.21494732 0.00119633
0.07720965 -0.00032160
S 12 1.00
22213.36090000 -0.00002473
3331.73698000 -0.00019296
757.90134600 -0.00100359
214.54371900 -0.00419844
69.92488940 -0.01414970
25.08613490 -0.03978433
9.59104175 -0.08305262
3.80245571 -0.11831207
1.48918542 -0.00963484
0.57487653 0.30498668
0.21494732 0.40451897
0.07720965 0.09650648
S 1 1.00
0.57487653 1.00000000
S 1 1.00
0.21494732 1.00000000
S 1 1.00
0.07720965 1.00000000
P 12 1.00
22213.36090000 0.00000009
3331.73698000 0.00000168
757.90134600 0.00001877
214.54371900 0.00014644
69.92488940 0.00090756
25.08613490 0.00440073
9.59104175 0.01819731
3.80245571 0.05908426
1.48918542 0.16246264
0.57487653 0.29479333
0.21494732 0.32513243
0.07720965 0.17886311
P 1 1.00
0.57487653 1.00000000
P 1 1.00
0.21494732 1.00000000
P 1 1.00
0.07720965 1.00000000
D 1 1.00
1.48918542 1.00000000
D 1 1.00
0.57487653 1.00000000
D 1 1.00
0.21494732 1.00000000
D 1 1.00 Extrabasis
0.07720965 1.00000000
****
N 0
S 13 1.00
51750.62370000 0.00005595
7806.16534000 0.00043045
1785.83624000 0.00224082
507.40929300 0.00928457
165.85096600 0.03207019
59.84476610 0.09088215
23.13469890 0.19764849
9.41845891 0.28130240
3.94179482 0.18566372
1.62274264 0.02585825
0.65266572 -0.00052459
0.25437155 0.00008582
0.09411174 -0.00000674
S 13 1.00
51750.62370000 -0.00001300
7806.16534000 -0.00009995
1785.83624000 -0.00052221
507.40929300 -0.00217227
165.85096600 -0.00766148
59.84476610 -0.02262749
23.13469890 -0.05534589
9.41845891 -0.09863134
3.94179482 -0.10474440
1.62274264 0.07079787
0.65266572 0.34569749
0.25437155 0.34495022
0.09411174 0.06479380
S 1 1.00
0.65266572 1.00000000
S 1 1.00
0.25437155 1.00000000
S 1 1.00
0.09411174 1.00000000
P 13 1.00
51750.62370000 0.00000004
7806.16534000 0.00000065
1785.83624000 0.00000829
507.40929300 0.00005865
165.85096600 0.00039722
59.84476610 0.00191612
23.13469890 0.00857345
9.41845891 0.02934952
3.94179482 0.08624113
1.62274264 0.20000907
0.65266572 0.29852564
0.25437155 0.28713958
0.09411174 0.13903434
P 1 1.00
0.65266572 1.00000000
P 1 1.00
0.25437155 1.00000000
P 1 1.00
0.09411174 1.00000000
D 1 1.00
1.62274264 1.00000000
D 1 1.00
0.65266572 1.00000000
D 1 1.00
0.25437155 1.00000000
D 1 1.00 Extrabasis
0.09411174 1.00000000
****
O 0
S 13 1.00
61209.95220000 0.00006384
9191.66063000 0.00049435
2094.69273000 0.00258384
593.54959000 0.01071299
193.64685500 0.03683821
69.77937380 0.10289915
26.93975300 0.21699479
10.93418610 0.28442927
4.56571121 0.15568695
1.88405718 0.01323669
0.75530584 0.00047845
0.29155274 -0.00032089
0.10491740 0.00009793
S 13 1.00
61209.95220000 -0.00001500
9191.66063000 -0.00011631
2094.69273000 -0.00060855
593.54959000 -0.00254532
193.64685500 -0.00891524
69.77937380 -0.02631238
26.93975300 -0.06277901
10.93418610 -0.10824413
4.56571121 -0.09125678
1.88405718 0.12100145
0.75530584 0.37049965
0.29155274 0.30374005
0.10491740 0.03962412
S 1 1.00
0.75530584 1.00000000
S 1 1.00
0.29155274 1.00000000
S 1 1.00
0.10491740 1.00000000
P 13 1.00
61209.95220000 0.00000005
9191.66063000 0.00000085
2094.69273000 0.00001054
593.54959000 0.00007652
193.64685500 0.00050996
69.77937380 0.00248038
26.93975300 0.01102229
10.93418610 0.03717072
4.56571121 0.10632802
1.88405718 0.22446242
0.75530584 0.30265321
0.29155274 0.26753961
0.10491740 0.10518736
P 1 1.00
0.75530584 1.00000000
P 1 1.00
0.29155274 1.00000000
P 1 1.00
0.10491740 1.00000000
D 1 1.00
1.88405718 1.00000000
D 1 1.00
0.75530584 1.00000000
D 1 1.00
0.29155274 1.00000000
D 1 1.00 Extrabasis
0.10491740 1.00000000
****
F 0
S 14 1.00
123174.22200000 0.00003583
18654.93160000 0.00027416
4284.66037000 0.00142086
1223.15092000 0.00588236
401.67337600 0.02056677
145.78522700 0.06081222
56.94551760 0.14491602
23.49311190 0.25141739
10.03418550 0.24929778
4.34376968 0.08673661
1.86820303 0.00159926
0.78068791 0.00090859
0.31498461 -0.00039149
0.11818616 0.00010333
S 14 1.00
123174.22200000 -0.00000849
18654.93160000 -0.00006489
4284.66037000 -0.00033765
1223.15092000 -0.00139936
401.67337600 -0.00497766
145.78522700 -0.01512010
56.94551760 -0.03929231
23.49311190 -0.08001465
10.03418550 -0.11436662
4.34376968 -0.03796909
1.86820303 0.19820114
0.78068791 0.36625336
0.31498461 0.23921383
0.11818616 0.02389988
S 1 1.00
0.78068791 1.00000000
S 1 1.00
0.31498461 1.00000000
S 1 1.00
0.11818616 1.00000000
P 14 1.00
123174.22200000 0.00000002
18654.93160000 0.00000042
4284.66037000 0.00000453
1223.15092000 0.00003524
401.67337600 0.00022077
145.78522700 0.00114840
56.94551760 0.00502110
23.49311190 0.01878107
10.03418550 0.05697384
4.34376968 0.14162680
1.86820303 0.24383880
0.78068791 0.28582121
0.31498461 0.22709364
0.11818616 0.08076210
P 1 1.00
0.78068791 1.00000000
P 1 1.00
0.31498461 1.00000000
P 1 1.00
0.11818616 1.00000000
D 1 1.00
1.86820303 1.00000000
D 1 1.00
0.78068791 1.00000000
D 1 1.00
0.31498461 1.00000000
D 1 1.00 Extrabasis
0.11818616 1.00000000
****
Ne 0
S 14 1.00
157006.41700000 0.00003470
23572.02230000 0.00026849
5384.37801000 0.00140035
1530.17709000 0.00583109
500.48199100 0.02050028
180.95045000 0.06099376
70.42869550 0.14625429
28.97948950 0.25360757
12.36590420 0.24861375
5.35093204 0.08370246
2.30138383 0.00127569
0.96134893 0.00088211
0.38662765 -0.00037317
0.14433262 0.00009785
S 14 1.00
157006.41700000 -0.00000827
23572.02230000 -0.00006391
5384.37801000 -0.00033451
1530.17709000 -0.00139511
500.48199100 -0.00498726
180.95045000 -0.01526467
70.42869550 -0.03992069
28.97948950 -0.08164945
12.36590420 -0.11560315
5.35093204 -0.03286286
2.30138383 0.20429555
0.96134893 0.36409416
0.38662765 0.23464212
0.14433262 0.02337088
S 1 1.00
0.96134893 1.00000000
S 1 1.00
0.38662765 1.00000000
S 1 1.00
0.14433262 1.00000000
P 14 1.00
157006.41700000 0.00000002
23572.02230000 0.00000041
5384.37801000 0.00000459
1530.17709000 0.00003560
500.48199100 0.00022674
180.95045000 0.00118068
70.42869550 0.00524881
28.97948950 0.01960680
12.36590420 0.05993478
5.35093204 0.14700573
2.30138383 0.24660566
0.96134893 0.28298630
0.38662765 0.22186901
0.14433262 0.07945475
P 1 1.00
0.96134893 1.00000000
P 1 1.00
0.38662765 1.00000000
P 1 1.00
0.14433262 1.00000000
D 1 1.00
2.30138383 1.00000000
D 1 1.00
0.96134893 1.00000000
D 1 1.00
0.38662765 1.00000000
D 1 1.00 Extrabasis
0.14433262 1.00000000
****
Na 0
S 16 1.00
251454.99100000 0.00002445
38007.58270000 0.00018761
8715.68845000 0.00097549
2483.13395000 0.00406360
813.51332500 0.01439801
294.56969400 0.04387887
114.95926100 0.11121203
47.46043120 0.21658077
20.41045840 0.26827525
9.02600868 0.14679471
3.99808198 0.01604144
1.73480926 0.00039145
0.73799762 -0.00028257
0.29694191 0.00012127
0.07115394 -0.00003933
0.02685790 0.00001544
S 16 1.00
251454.99100000 -0.00000601
38007.58270000 -0.00004611
8715.68845000 -0.00024030
2483.13395000 -0.00100284
813.51332500 -0.00359553
294.56969400 -0.01120873
114.95926100 -0.03029228
47.46043120 -0.06723279
20.41045840 -0.11052866
9.02600868 -0.08688672
3.99808198 0.10225642
1.73480926 0.33108049
0.73799762 0.32418923
0.29694191 0.07647700
0.07115394 -0.00111099
0.02685790 0.00052480
S 16 1.00
251454.99100000 0.00000111
38007.58270000 0.00000854
8715.68845000 0.00004446
2483.13395000 0.00018583
813.51332500 0.00066547
294.56969400 0.00208198
114.95926100 0.00563018
47.46043120 0.01263903
20.41045840 0.02101729
9.02600868 0.01732012
3.99808198 -0.02177234
1.73480926 -0.07990978
0.73799762 -0.12320993
0.29694191 -0.03866826
0.07115394 0.38364763
0.02685790 0.40576095
S 1 1.00
0.29694191 1.00000000
S 1 1.00
0.07115394 1.00000000
S 1 1.00
0.02685790 1.00000000
P 16 1.00
251454.99100000 0.00000001
38007.58270000 0.00000028
8715.68845000 0.00000291
2483.13395000 0.00002378
813.51332500 0.00014566
294.56969400 0.00078915
114.95926100 0.00349173
47.46043120 0.01375304
20.41045840 0.04349322
9.02600868 0.11430922
3.99808198 0.21975287
1.73480926 0.28829400
0.73799762 0.24930651
0.29694191 0.10473168
0.07115394 0.00608001
0.02685790 -0.00143027
P 1 1.00
0.29694191 1.00000000
P 1 1.00
0.07115394 1.00000000
P 1 1.00
0.02685790 1.00000000
D 1 1.00
0.73799762 1.00000000
D 1 1.00
0.29694191 1.00000000
D 1 1.00
0.07115394 1.00000000
D 1 1.00 Extrabasis
0.02685790 1.00000000
****
Mg 0
S 16 1.00
315332.18700000 0.00002297
47654.45370000 0.00017631
10924.76220000 0.00091687
3114.79250000 0.00381358
1022.18783000 0.01349403
370.91189000 0.04117756
145.11742600 0.10515387
60.09075460 0.20845880
25.95462450 0.26820150
11.55775900 0.15920355
5.17171720 0.02151943
2.28079401 0.00022073
1.00194064 -0.00019341
0.42548000 0.00009961
0.11825502 -0.00003344
0.04268006 0.00001160
S 16 1.00
315332.18700000 -0.00000581
47654.45370000 -0.00004459
10924.76220000 -0.00023239
3114.79250000 -0.00096840
1022.18783000 -0.00346529
370.91189000 -0.01080891
145.11742600 -0.02934502
60.09075460 -0.06595322
25.95462450 -0.11117516
11.55775900 -0.09574090
5.17171720 0.08331313
2.28079401 0.32693888
1.00194064 0.33297152
0.42548000 0.08690805
0.11825502 -0.00016086
0.04268006 0.00023936
S 16 1.00
315332.18700000 0.00000132
47654.45370000 0.00001016
10924.76220000 0.00005283
3114.79250000 0.00022097
1022.18783000 0.00078772
370.91189000 0.00247434
145.11742600 0.00669613
60.09075460 0.01531882
25.95462450 0.02593708
11.55775900 0.02395639
5.17171720 -0.02293426
2.28079401 -0.09818833
1.00194064 -0.15901913
0.42548000 -0.04334249
0.11825502 0.44870811
0.04268006 0.36169822
S 1 1.00
0.42548000 1.00000000
S 1 1.00
0.11825502 1.00000000
S 1 1.00
0.04268006 1.00000000
P 16 1.00
315332.18700000 0.00000001
47654.45370000 0.00000028
10924.76220000 0.00000285
3114.79250000 0.00002320
1022.18783000 0.00014178
370.91189000 0.00076599
145.11742600 0.00339588
60.09075460 0.01341107
25.95462450 0.04274431
11.55775900 0.11313596
5.17171720 0.22078596
2.28079401 0.29375939
1.00194064 0.24265743
0.42548000 0.09435676
0.11825502 0.00472771
0.04268006 -0.00082588
P 1 1.00
0.42548000 1.00000000
P 1 1.00
0.11825502 1.00000000
P 1 1.00
0.04268006 1.00000000
D 1 1.00
1.00194064 1.00000000
D 1 1.00
0.42548000 1.00000000
D 1 1.00
0.11825502 1.00000000
D 1 1.00 Extrabasis
0.04268006 1.00000000
****
Al 0
S 16 1.00
291217.91100000 0.00003124
43385.58540000 0.00024457
9834.32441000 0.00128911
2775.78563000 0.00541715
902.72203800 0.01922109
324.88806600 0.05788577
126.07752400 0.14136830
51.82754820 0.25071280
22.17930010 0.25333903
9.67145983 0.08983965
4.21910815 0.00186614
1.83440709 0.00103751
0.77682315 -0.00050069
0.26564624 0.00022076
0.10427775 -0.00010825
0.03840355 0.00003050
S 16 1.00
291217.91100000 -0.00000811
43385.58540000 -0.00006344
9834.32441000 -0.00033529
2775.78563000 -0.00141252
902.72203800 -0.00508830
324.88806600 -0.01578695
126.07752400 -0.04192387
51.82754820 -0.08796096
22.17930010 -0.12698661
9.67145983 -0.04085854
4.21910815 0.21752770
1.83440709 0.40173705
0.77682315 0.19792667
0.26564624 0.00722190
0.10427775 0.00005296
0.03840355 -0.00013272
S 16 1.00
291217.91100000 0.00000214
43385.58540000 0.00001674
9834.32441000 0.00008829
2775.78563000 0.00037303
902.72203800 0.00134053
324.88806600 0.00418645
126.07752400 0.01112101
51.82754820 0.02382445
22.17930010 0.03491669
9.67145983 0.01286549
4.21910815 -0.07354996
1.83440709 -0.17508685
0.77682315 -0.15196106
0.26564624 0.25672465
0.10427775 0.49895295
0.03840355 0.10165131
S 1 1.00
0.26564624 1.00000000
S 1 1.00
0.10427775 1.00000000
S 1 1.00
0.03840355 1.00000000
P 16 1.00
291217.91100000 0.00000002
43385.58540000 0.00000044
9834.32441000 0.00000501
2775.78563000 0.00003902
902.72203800 0.00025240
324.88806600 0.00132540
126.07752400 0.00601382
51.82754820 0.02269091
22.17930010 0.07062296
9.67145983 0.17157680
4.21910815 0.28208492
1.83440709 0.29677777
0.77682315 0.15346272
0.26564624 0.01618058
0.10427775 -0.00248656
0.03840355 0.00063847
P 15 1.00
43385.58540000 -0.00000009
9834.32441000 -0.00000098
2775.78563000 -0.00000815
902.72203800 -0.00005018
324.88806600 -0.00027379
126.07752400 -0.00120996
51.82754820 -0.00470284
22.17930010 -0.01451821
9.67145983 -0.03679093
4.21910815 -0.06115348
1.83440709 -0.06992462
0.77682315 0.00488724
0.26564624 0.23197951
0.10427775 0.41002614
0.03840355 0.29226832
P 1 1.00
0.26564624 1.00000000
P 1 1.00
0.10427775 1.00000000
P 1 1.00
0.03840355 1.00000000
D 1 1.00
0.77682315 1.00000000
D 1 1.00
0.26564624 1.00000000
D 1 1.00
0.10427775 1.00000000
D 1 1.00 Extrabasis
0.03840355 1.00000000
****
Si 0
S 16 1.00
343817.47300000 0.00003053
51581.21200000 0.00023671
11757.39300000 0.00123931
3333.44673000 0.00518247
1087.94122000 0.01833954
392.69596100 0.05527413
152.81402800 0.13590842
62.99862360 0.24523555
27.05625860 0.25736826
11.87042140 0.09890784
5.22868497 0.00315630
2.31104243 0.00111006
1.00438440 -0.00057986
0.37071721 0.00026166
0.14523667 -0.00011991
0.05395580 0.00003329
S 16 1.00
343817.47300000 -0.00000810
51581.21200000 -0.00006275
11757.39300000 -0.00032934
3333.44673000 -0.00138111
1087.94122000 -0.00495767
392.69596100 -0.01538892
152.81402800 -0.04100521
62.99862360 -0.08717299
27.05625860 -0.12906704
11.87042140 -0.05224540
5.22868497 0.20553560
2.31104243 0.40474056
1.00438440 0.20849656
0.37071721 0.00990819
0.14523667 -0.00017140
0.05395580 -0.00006448
S 16 1.00
343817.47300000 0.00000233
51581.21200000 0.00001805
11757.39300000 0.00009459
3333.44673000 0.00039777
1087.94122000 0.00142472
392.69596100 0.00445125
152.81402800 0.01187156
62.99862360 0.02577703
27.05625860 0.03883614
11.87042140 0.01776191
5.22868497 -0.07695158
2.31104243 -0.19481981
1.00438440 -0.17199115
0.37071721 0.27488669
0.14523667 0.49998485
0.05395580 0.10145385
S 1 1.00
0.37071721 1.00000000
S 1 1.00
0.14523667 1.00000000
S 1 1.00
0.05395580 1.00000000
P 16 1.00
343817.47300000 0.00000002
51581.21200000 0.00000044
11757.39300000 0.00000494
3333.44673000 0.00003837
1087.94122000 0.00024635
392.69596100 0.00129224
152.81402800 0.00585748
62.99862360 0.02219709
27.05625860 0.06951529
11.87042140 0.17008840
5.22868497 0.28336875
2.31104243 0.29682077
1.00438440 0.14869012
0.37071721 0.01508912
0.14523667 -0.00166116
0.05395580 0.00040707
P 15 1.00
51581.21200000 -0.00000011
11757.39300000 -0.00000112
3333.44673000 -0.00000916
1087.94122000 -0.00005650
392.69596100 -0.00030602
152.81402800 -0.00135839
62.99862360 -0.00528413
27.05625860 -0.01650357
11.87042140 -0.04207273
5.22868497 -0.07163881
2.31104243 -0.08007825
1.00438440 0.01023746
0.37071721 0.26189873
0.14523667 0.41335815
0.05395580 0.25767459
P 1 1.00
0.37071721 1.00000000
P 1 1.00
0.14523667 1.00000000
P 1 1.00
0.05395580 1.00000000
D 1 1.00
1.00438440 1.00000000
D 1 1.00
0.37071721 1.00000000
D 1 1.00
0.14523667 1.00000000
D 1 1.00 Extrabasis
0.05395580 1.00000000
****
P 0
S 17 1.00
609546.93500000 0.00001768
92555.28160000 0.00013489
21281.82390000 0.00069983
6075.80341000 0.00291348
1994.89924000 0.01035726
724.25123800 0.03202884
283.74256400 0.08445909
117.84927100 0.17858123
51.23573380 0.26175578
23.06359320 0.20193366
10.49276580 0.04809833
4.76821163 0.00002658
2.17964562 0.00043334
0.98769411 -0.00019019
0.41585774 0.00007885
0.16794851 -0.00003043
0.06446095 0.00000782
S 17 1.00
609546.93500000 -0.00000478
92555.28160000 -0.00003644
21281.82390000 -0.00018934
6075.80341000 -0.00078959
1994.89924000 -0.00283265
724.25123800 -0.00892391
283.74256400 -0.02475148
117.84927100 -0.05818772
51.23573380 -0.10697913
23.06359320 -0.11966338
10.49276580 0.01683106
4.76821163 0.29367684
2.17964562 0.37549633
0.98769411 0.12480097
0.41585774 0.00202816
0.16794851 0.00053508
0.06446095 -0.00014852
S 17 1.00
609546.93500000 0.00000145
92555.28160000 0.00001110
21281.82390000 0.00005763
6075.80341000 0.00024057
1994.89924000 0.00086270
724.25123800 0.00272598
283.74256400 0.00757942
117.84927100 0.01802227
51.23573380 0.03371236
23.06359320 0.03947832
10.49276580 -0.00600668
4.76821163 -0.12441821
2.17964562 -0.22819940
0.98769411 -0.10057057
0.41585774 0.36436870
0.16794851 0.44340894
0.06446095 0.07413096
S 1 1.00
0.41585774 1.00000000
S 1 1.00
0.16794851 1.00000000
S 1 1.00
0.06446095 1.00000000
P 17 1.00
609546.93500000 0.00000001
92555.28160000 0.00000022
21281.82390000 0.00000222
6075.80341000 0.00001818
1994.89924000 0.00011056
724.25123800 0.00060288
283.74256400 0.00270184
117.84927100 0.01089777
51.23573380 0.03593077