-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathc2_coronene
1382 lines (1369 loc) · 62.4 KB
/
c2_coronene
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
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2021-Aug-25
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 12 Current date: 2022-03-28 Time: 19:50:07 )
Warning: You should set "KMP_STACKSIZE" environment variable as mentioned in Section 2.1.2 of Multiwfn manual!
Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is F
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix based on SCF orbitals...
Generating overlap matrix...
Total/Alpha/Beta electrons: 156.0000 78.0000 78.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 36, Basis functions: 888, GTFs: 1452
Total energy: -922.188315530444 Hartree, Virial ratio: 2.00661470
This is a restricted single-determinant wavefunction
Orbitals from 1 to 78 are occupied
Title line of this file: pvtz_rnene
Loaded pvtz_coronene.fchk successfully!
Formula: H12 C24
Molecule weight: 300.35295 Da
Point group: D6h
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
============== Population analysis and atomic charges ==============
-2 Calculate interaction energy between fragments based on atomic charges
-1 Define fragment
0 Return
1 Hirshfeld atomic charge
2 Voronoi deformation density (VDD) atom population
5 Mulliken atom & basis function population analysis
6 Lowdin atom & basis function population analysis
7 Modified Mulliken atom population defined by Ros & Schuit (SCPA)
8 Modified Mulliken atom population defined by Stout & Politzer
9 Modified Mulliken atom population defined by Bickelhaupt
10 Becke atomic charge with atomic dipole moment correction
11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)
12 CHELPG ESP fitting atomic charge
13 Merz-Kollmann (MK) ESP fitting atomic charge
14 AIM atomic charge
15 Hirshfeld-I atomic charge
16 CM5 atomic charge -16 Generate 1.2*CM5 atomic charge
17 Electronegativity Equalization Method (EEM) atomic charge
18 Restrained ElectroStatic Potential (RESP) atomic charge
19 Gasteiger (PEOE) charge
---------- Mulliken population analysis ----------
-1 Choose output destination, current: Screen
0 Return
1 Output Mulliken population and atomic charges
2 Output gross atomic population matrix and decompose it
3 Output gross basis function population matrix and decompose it
4 Output orbital contributions to atomic populations to atmpopdcp.txt
Population of basis functions:
Basis Type Atom Shell Population
1 S 1(C ) 1 1.96012
2 S 1(C ) 2 0.79741
3 S 1(C ) 3 0.18856
4 S 1(C ) 4 0.32738
5 X 1(C ) 5 0.31912
6 Y 1(C ) 5 0.32989
7 Z 1(C ) 5 0.23582
8 X 1(C ) 6 0.50633
9 Y 1(C ) 6 0.47654
10 Z 1(C ) 6 0.44576
11 X 1(C ) 7 0.12924
12 Y 1(C ) 7 0.07103
13 Z 1(C ) 7 0.28778
14 D 0 1(C ) 8 0.00208
15 D+1 1(C ) 8 0.00087
16 D-1 1(C ) 8 0.00262
17 D+2 1(C ) 8 0.00704
18 D-2 1(C ) 8 0.00625
19 D 0 1(C ) 9 0.00289
20 D+1 1(C ) 9 0.00533
21 D-1 1(C ) 9 0.02161
22 D+2 1(C ) 9 0.02102
23 D-2 1(C ) 9 0.00978
24 F 0 1(C ) 10 0.00135
25 F+1 1(C ) 10 0.00060
26 F-1 1(C ) 10 0.00069
27 F+2 1(C ) 10 0.00040
28 F-2 1(C ) 10 0.00102
29 F+3 1(C ) 10 0.00185
30 F-3 1(C ) 10 0.00307
31 S 2(C ) 11 1.95981
32 S 2(C ) 12 0.79348
33 S 2(C ) 13 0.18671
34 S 2(C ) 14 0.21952
35 X 2(C ) 15 0.32334
36 Y 2(C ) 15 0.32498
37 Z 2(C ) 15 0.23478
38 X 2(C ) 16 0.49036
39 Y 2(C ) 16 0.49447
40 Z 2(C ) 16 0.45876
41 X 2(C ) 17 0.06887
42 Y 2(C ) 17 0.01257
43 Z 2(C ) 17 0.22903
44 D 0 2(C ) 18 0.00220
45 D+1 2(C ) 18 0.00214
46 D-1 2(C ) 18 0.00256
47 D+2 2(C ) 18 0.00792
48 D-2 2(C ) 18 0.00749
49 D 0 2(C ) 19 0.00116
50 D+1 2(C ) 19 0.01944
51 D-1 2(C ) 19 0.02241
52 D+2 2(C ) 19 0.01065
53 D-2 2(C ) 19 0.01287
54 F 0 2(C ) 20 0.00176
55 F+1 2(C ) 20 0.00081
56 F-1 2(C ) 20 0.00094
57 F+2 2(C ) 20 0.00114
58 F-2 2(C ) 20 0.00076
59 F+3 2(C ) 20 0.00217
60 F-3 2(C ) 20 0.00420
61 S 3(C ) 21 1.96016
62 S 3(C ) 22 0.79418
63 S 3(C ) 23 0.18696
64 S 3(C ) 24 0.22276
65 X 3(C ) 25 0.32530
66 Y 3(C ) 25 0.32265
67 Z 3(C ) 25 0.23772
68 X 3(C ) 26 0.49260
69 Y 3(C ) 26 0.49359
70 Z 3(C ) 26 0.46304
71 X 3(C ) 27 0.04523
72 Y 3(C ) 27 0.08337
73 Z 3(C ) 27 0.24300
74 D 0 3(C ) 28 0.00218
75 D+1 3(C ) 28 0.00221
76 D-1 3(C ) 28 0.00219
77 D+2 3(C ) 28 0.00756
78 D-2 3(C ) 28 0.00769
79 D 0 3(C ) 29 0.00168
80 D+1 3(C ) 29 0.02175
81 D-1 3(C ) 29 0.02140
82 D+2 3(C ) 29 0.00788
83 D-2 3(C ) 29 0.00992
84 F 0 3(C ) 30 0.00177
85 F+1 3(C ) 30 0.00088
86 F-1 3(C ) 30 0.00090
87 F+2 3(C ) 30 0.00098
88 F-2 3(C ) 30 0.00101
89 F+3 3(C ) 30 0.00215
90 F-3 3(C ) 30 0.00446
91 S 4(C ) 31 1.96016
92 S 4(C ) 32 0.79418
93 S 4(C ) 33 0.18696
94 S 4(C ) 34 0.22321
95 X 4(C ) 35 0.32309
96 Y 4(C ) 35 0.32485
97 Z 4(C ) 35 0.23772
98 X 4(C ) 36 0.49339
99 Y 4(C ) 36 0.49278
100 Z 4(C ) 36 0.46304
101 X 4(C ) 37 0.07628
102 Y 4(C ) 37 0.05148
103 Z 4(C ) 37 0.24298
104 D 0 4(C ) 38 0.00218
105 D+1 4(C ) 38 0.00220
106 D-1 4(C ) 38 0.00220
107 D+2 4(C ) 38 0.00764
108 D-2 4(C ) 38 0.00761
109 D 0 4(C ) 39 0.00168
110 D+1 4(C ) 39 0.02146
111 D-1 4(C ) 39 0.02170
112 D+2 4(C ) 39 0.00910
113 D-2 4(C ) 39 0.00868
114 F 0 4(C ) 40 0.00177
115 F+1 4(C ) 40 0.00090
116 F-1 4(C ) 40 0.00089
117 F+2 4(C ) 40 0.00100
118 F-2 4(C ) 40 0.00099
119 F+3 4(C ) 40 0.00215
120 F-3 4(C ) 40 0.00446
121 S 5(C ) 41 1.95981
122 S 5(C ) 42 0.79347
123 S 5(C ) 43 0.18671
124 S 5(C ) 44 0.22007
125 X 5(C ) 45 0.32467
126 Y 5(C ) 45 0.32367
127 Z 5(C ) 45 0.23479
128 X 5(C ) 46 0.49368
129 Y 5(C ) 46 0.49107
130 Z 5(C ) 46 0.45877
131 X 5(C ) 47 0.02281
132 Y 5(C ) 47 0.05831
133 Z 5(C ) 47 0.22902
134 D 0 5(C ) 48 0.00220
135 D+1 5(C ) 48 0.00249
136 D-1 5(C ) 48 0.00222
137 D+2 5(C ) 48 0.00766
138 D-2 5(C ) 48 0.00775
139 D 0 5(C ) 49 0.00117
140 D+1 5(C ) 49 0.02188
141 D-1 5(C ) 49 0.01998
142 D+2 5(C ) 49 0.01203
143 D-2 5(C ) 49 0.01157
144 F 0 5(C ) 50 0.00176
145 F+1 5(C ) 50 0.00092
146 F-1 5(C ) 50 0.00083
147 F+2 5(C ) 50 0.00091
148 F-2 5(C ) 50 0.00099
149 F+3 5(C ) 50 0.00217
150 F-3 5(C ) 50 0.00420
151 S 6(C ) 51 1.96012
152 S 6(C ) 52 0.79740
153 S 6(C ) 53 0.18856
154 S 6(C ) 54 0.32701
155 X 6(C ) 55 0.32290
156 Y 6(C ) 55 0.32605
157 Z 6(C ) 55 0.23582
158 X 6(C ) 56 0.48145
159 Y 6(C ) 56 0.50148
160 Z 6(C ) 56 0.44577
161 X 6(C ) 57 0.08702
162 Y 6(C ) 57 0.11351
163 Z 6(C ) 57 0.28765
164 D 0 6(C ) 58 0.00208
165 D+1 6(C ) 58 0.00211
166 D-1 6(C ) 58 0.00137
167 D+2 6(C ) 58 0.00677
168 D-2 6(C ) 58 0.00651
169 D 0 6(C ) 59 0.00288
170 D+1 6(C ) 59 0.01850
171 D-1 6(C ) 59 0.00843
172 D+2 6(C ) 59 0.01674
173 D-2 6(C ) 59 0.01404
174 F 0 6(C ) 60 0.00135
175 F+1 6(C ) 60 0.00068
176 F-1 6(C ) 60 0.00060
177 F+2 6(C ) 60 0.00076
178 F-2 6(C ) 60 0.00066
179 F+3 6(C ) 60 0.00169
180 F-3 6(C ) 60 0.00323
181 S 7(C ) 61 1.96016
182 S 7(C ) 62 0.79418
183 S 7(C ) 63 0.18697
184 S 7(C ) 64 0.22257
185 X 7(C ) 65 0.32347
186 Y 7(C ) 65 0.32447
187 Z 7(C ) 65 0.23772
188 X 7(C ) 66 0.49328
189 Y 7(C ) 66 0.49296
190 Z 7(C ) 66 0.46304
191 X 7(C ) 67 0.07198
192 Y 7(C ) 67 0.05843
193 Z 7(C ) 67 0.24300
194 D 0 7(C ) 68 0.00218
195 D+1 7(C ) 68 0.00220
196 D-1 7(C ) 68 0.00220
197 D+2 7(C ) 68 0.00768
198 D-2 7(C ) 68 0.00758
199 D 0 7(C ) 69 0.00167
200 D+1 7(C ) 69 0.02151
201 D-1 7(C ) 69 0.02164
202 D+2 7(C ) 69 0.00970
203 D-2 7(C ) 69 0.00809
204 F 0 7(C ) 70 0.00177
205 F+1 7(C ) 70 0.00090
206 F-1 7(C ) 70 0.00089
207 F+2 7(C ) 70 0.00101
208 F-2 7(C ) 70 0.00098
209 F+3 7(C ) 70 0.00215
210 F-3 7(C ) 70 0.00446
211 S 8(C ) 71 1.96016
212 S 8(C ) 72 0.79418
213 S 8(C ) 73 0.18697
214 S 8(C ) 74 0.22257
215 X 8(C ) 75 0.32347
216 Y 8(C ) 75 0.32447
217 Z 8(C ) 75 0.23772
218 X 8(C ) 76 0.49328
219 Y 8(C ) 76 0.49296
220 Z 8(C ) 76 0.46304
221 X 8(C ) 77 0.07198
222 Y 8(C ) 77 0.05843
223 Z 8(C ) 77 0.24300
224 D 0 8(C ) 78 0.00218
225 D+1 8(C ) 78 0.00220
226 D-1 8(C ) 78 0.00220
227 D+2 8(C ) 78 0.00768
228 D-2 8(C ) 78 0.00758
229 D 0 8(C ) 79 0.00167
230 D+1 8(C ) 79 0.02151
231 D-1 8(C ) 79 0.02164
232 D+2 8(C ) 79 0.00970
233 D-2 8(C ) 79 0.00809
234 F 0 8(C ) 80 0.00177
235 F+1 8(C ) 80 0.00090
236 F-1 8(C ) 80 0.00089
237 F+2 8(C ) 80 0.00101
238 F-2 8(C ) 80 0.00098
239 F+3 8(C ) 80 0.00215
240 F-3 8(C ) 80 0.00446
241 S 9(C ) 81 1.96016
242 S 9(C ) 82 0.79418
243 S 9(C ) 83 0.18696
244 S 9(C ) 84 0.22276
245 X 9(C ) 85 0.32530
246 Y 9(C ) 85 0.32265
247 Z 9(C ) 85 0.23772
248 X 9(C ) 86 0.49260
249 Y 9(C ) 86 0.49359
250 Z 9(C ) 86 0.46304
251 X 9(C ) 87 0.04523
252 Y 9(C ) 87 0.08337
253 Z 9(C ) 87 0.24300
254 D 0 9(C ) 88 0.00218
255 D+1 9(C ) 88 0.00221
256 D-1 9(C ) 88 0.00219
257 D+2 9(C ) 88 0.00756
258 D-2 9(C ) 88 0.00769
259 D 0 9(C ) 89 0.00168
260 D+1 9(C ) 89 0.02175
261 D-1 9(C ) 89 0.02140
262 D+2 9(C ) 89 0.00788
263 D-2 9(C ) 89 0.00992
264 F 0 9(C ) 90 0.00177
265 F+1 9(C ) 90 0.00088
266 F-1 9(C ) 90 0.00090
267 F+2 9(C ) 90 0.00098
268 F-2 9(C ) 90 0.00101
269 F+3 9(C ) 90 0.00215
270 F-3 9(C ) 90 0.00446
271 S 10(C ) 91 1.96016
272 S 10(C ) 92 0.79418
273 S 10(C ) 93 0.18696
274 S 10(C ) 94 0.22321
275 X 10(C ) 95 0.32309
276 Y 10(C ) 95 0.32485
277 Z 10(C ) 95 0.23772
278 X 10(C ) 96 0.49339
279 Y 10(C ) 96 0.49278
280 Z 10(C ) 96 0.46304
281 X 10(C ) 97 0.07628
282 Y 10(C ) 97 0.05148
283 Z 10(C ) 97 0.24298
284 D 0 10(C ) 98 0.00218
285 D+1 10(C ) 98 0.00220
286 D-1 10(C ) 98 0.00220
287 D+2 10(C ) 98 0.00764
288 D-2 10(C ) 98 0.00761
289 D 0 10(C ) 99 0.00168
290 D+1 10(C ) 99 0.02146
291 D-1 10(C ) 99 0.02170
292 D+2 10(C ) 99 0.00910
293 D-2 10(C ) 99 0.00868
294 F 0 10(C ) 100 0.00177
295 F+1 10(C ) 100 0.00090
296 F-1 10(C ) 100 0.00089
297 F+2 10(C ) 100 0.00100
298 F-2 10(C ) 100 0.00099
299 F+3 10(C ) 100 0.00215
300 F-3 10(C ) 100 0.00446
301 S 11(C ) 101 1.95981
302 S 11(C ) 102 0.79348
303 S 11(C ) 103 0.18671
304 S 11(C ) 104 0.21952
305 X 11(C ) 105 0.32334
306 Y 11(C ) 105 0.32498
307 Z 11(C ) 105 0.23478
308 X 11(C ) 106 0.49036
309 Y 11(C ) 106 0.49447
310 Z 11(C ) 106 0.45876
311 X 11(C ) 107 0.06887
312 Y 11(C ) 107 0.01257
313 Z 11(C ) 107 0.22903
314 D 0 11(C ) 108 0.00220
315 D+1 11(C ) 108 0.00214
316 D-1 11(C ) 108 0.00256
317 D+2 11(C ) 108 0.00792
318 D-2 11(C ) 108 0.00749
319 D 0 11(C ) 109 0.00116
320 D+1 11(C ) 109 0.01944
321 D-1 11(C ) 109 0.02241
322 D+2 11(C ) 109 0.01065
323 D-2 11(C ) 109 0.01287
324 F 0 11(C ) 110 0.00176
325 F+1 11(C ) 110 0.00081
326 F-1 11(C ) 110 0.00094
327 F+2 11(C ) 110 0.00114
328 F-2 11(C ) 110 0.00076
329 F+3 11(C ) 110 0.00217
330 F-3 11(C ) 110 0.00420
331 S 12(C ) 111 1.96012
332 S 12(C ) 112 0.79740
333 S 12(C ) 113 0.18855
334 S 12(C ) 114 0.32734
335 X 12(C ) 115 0.31670
336 Y 12(C ) 115 0.33229
337 Z 12(C ) 115 0.23582
338 X 12(C ) 116 0.50611
339 Y 12(C ) 116 0.47678
340 Z 12(C ) 116 0.44577
341 X 12(C ) 117 0.13185
342 Y 12(C ) 117 0.06848
343 Z 12(C ) 117 0.28779
344 D 0 12(C ) 118 0.00208
345 D+1 12(C ) 118 0.00078
346 D-1 12(C ) 118 0.00271
347 D+2 12(C ) 118 0.00691
348 D-2 12(C ) 118 0.00637
349 D 0 12(C ) 119 0.00289
350 D+1 12(C ) 119 0.00524
351 D-1 12(C ) 119 0.02169
352 D+2 12(C ) 119 0.01948
353 D-2 12(C ) 119 0.01132
354 F 0 12(C ) 120 0.00135
355 F+1 12(C ) 120 0.00061
356 F-1 12(C ) 120 0.00068
357 F+2 12(C ) 120 0.00041
358 F-2 12(C ) 120 0.00101
359 F+3 12(C ) 120 0.00169
360 F-3 12(C ) 120 0.00323
361 S 13(C ) 121 1.96012
362 S 13(C ) 122 0.79740
363 S 13(C ) 123 0.18856
364 S 13(C ) 124 0.32711
365 X 13(C ) 125 0.31984
366 Y 13(C ) 125 0.32913
367 Z 13(C ) 125 0.23582
368 X 13(C ) 126 0.48548
369 Y 13(C ) 126 0.49741
370 Z 13(C ) 126 0.44578
371 X 13(C ) 127 0.09690
372 Y 13(C ) 127 0.10382
373 Z 13(C ) 127 0.28763
374 D 0 13(C ) 128 0.00208
375 D+1 13(C ) 128 0.00181
376 D-1 13(C ) 128 0.00168
377 D+2 13(C ) 128 0.00651
378 D-2 13(C ) 128 0.00677
379 D 0 13(C ) 129 0.00288
380 D+1 13(C ) 129 0.01614
381 D-1 13(C ) 129 0.01078
382 D+2 13(C ) 129 0.01317
383 D-2 13(C ) 129 0.01762
384 F 0 13(C ) 130 0.00135
385 F+1 13(C ) 130 0.00067
386 F-1 13(C ) 130 0.00061
387 F+2 13(C ) 130 0.00094
388 F-2 13(C ) 130 0.00048
389 F+3 13(C ) 130 0.00185
390 F-3 13(C ) 130 0.00307
391 S 14(C ) 131 1.95981
392 S 14(C ) 132 0.79348
393 S 14(C ) 133 0.18671
394 S 14(C ) 134 0.21970
395 X 14(C ) 135 0.32444
396 Y 14(C ) 135 0.32388
397 Z 14(C ) 135 0.23478
398 X 14(C ) 136 0.49318
399 Y 14(C ) 136 0.49169
400 Z 14(C ) 136 0.45876
401 X 14(C ) 137 0.03006
402 Y 14(C ) 137 0.04962
403 Z 14(C ) 137 0.22910
404 D 0 14(C ) 138 0.00220
405 D+1 14(C ) 138 0.00243
406 D-1 14(C ) 138 0.00228
407 D+2 14(C ) 138 0.00754
408 D-2 14(C ) 138 0.00788
409 D 0 14(C ) 139 0.00117
410 D+1 14(C ) 139 0.02146
411 D-1 14(C ) 139 0.02039
412 D+2 14(C ) 139 0.01266
413 D-2 14(C ) 139 0.01089
414 F 0 14(C ) 140 0.00176
415 F+1 14(C ) 140 0.00090
416 F-1 14(C ) 140 0.00085
417 F+2 14(C ) 140 0.00080
418 F-2 14(C ) 140 0.00110
419 F+3 14(C ) 140 0.00217
420 F-3 14(C ) 140 0.00420
421 S 15(C ) 141 1.96012
422 S 15(C ) 142 0.79740
423 S 15(C ) 143 0.18855
424 S 15(C ) 144 0.32745
425 X 15(C ) 145 0.33384
426 Y 15(C ) 145 0.31514
427 Z 15(C ) 145 0.23582
428 X 15(C ) 146 0.48675
429 Y 15(C ) 146 0.49608
430 Z 15(C ) 146 0.44576
431 X 15(C ) 147 0.08201
432 Y 15(C ) 147 0.11878
433 Z 15(C ) 147 0.28769
434 D 0 15(C ) 148 0.00208
435 D+1 15(C ) 148 0.00234
436 D-1 15(C ) 148 0.00115
437 D+2 15(C ) 148 0.00624
438 D-2 15(C ) 148 0.00704
439 D 0 15(C ) 149 0.00288
440 D+1 15(C ) 149 0.01666
441 D-1 15(C ) 149 0.01028
442 D+2 15(C ) 149 0.00996
443 D-2 15(C ) 149 0.02084
444 F 0 15(C ) 150 0.00135
445 F+1 15(C ) 150 0.00064
446 F-1 15(C ) 150 0.00065
447 F+2 15(C ) 150 0.00096
448 F-2 15(C ) 150 0.00046
449 F+3 15(C ) 150 0.00169
450 F-3 15(C ) 150 0.00323
451 S 16(C ) 151 1.96012
452 S 16(C ) 152 0.79741
453 S 16(C ) 153 0.18856
454 S 16(C ) 154 0.32718
455 X 16(C ) 155 0.33450
456 Y 16(C ) 155 0.31448
457 Z 16(C ) 155 0.23582
458 X 16(C ) 156 0.48252
459 Y 16(C ) 156 0.50041
460 Z 16(C ) 156 0.44576
461 X 16(C ) 157 0.07462
462 Y 16(C ) 157 0.12603
463 Z 16(C ) 157 0.28775
464 D 0 16(C ) 158 0.00208
465 D+1 16(C ) 158 0.00255
466 D-1 16(C ) 158 0.00093
467 D+2 16(C ) 158 0.00637
468 D-2 16(C ) 158 0.00691
469 D 0 16(C ) 159 0.00289
470 D+1 16(C ) 159 0.01893
471 D-1 16(C ) 159 0.00800
472 D+2 16(C ) 159 0.01202
473 D-2 16(C ) 159 0.01877
474 F 0 16(C ) 160 0.00135
475 F+1 16(C ) 160 0.00066
476 F-1 16(C ) 160 0.00063
477 F+2 16(C ) 160 0.00079
478 F-2 16(C ) 160 0.00063
479 F+3 16(C ) 160 0.00185
480 F-3 16(C ) 160 0.00307
481 S 17(H ) 161 0.28070
482 S 17(H ) 162 0.46287
483 S 17(H ) 163 0.12394
484 X 17(H ) 164 0.00214
485 Y 17(H ) 164 0.00590
486 Z 17(H ) 164 0.00122
487 X 17(H ) 165 0.00735
488 Y 17(H ) 165 0.00586
489 Z 17(H ) 165 0.01149
490 D 0 17(H ) 166 0.00015
491 D+1 17(H ) 166 0.00020
492 D-1 17(H ) 166 0.00065
493 D+2 17(H ) 166 0.00101
494 D-2 17(H ) 166 0.00076
495 S 18(H ) 167 0.28070
496 S 18(H ) 168 0.46289
497 S 18(H ) 169 0.12394
498 X 18(H ) 170 0.00295
499 Y 18(H ) 170 0.00508
500 Z 18(H ) 170 0.00122
501 X 18(H ) 171 0.00659
502 Y 18(H ) 171 0.00661
503 Z 18(H ) 171 0.01149
504 D 0 18(H ) 172 0.00015
505 D+1 18(H ) 172 0.00031
506 D-1 18(H ) 172 0.00054
507 D+2 18(H ) 172 0.00125
508 D-2 18(H ) 172 0.00053
509 S 19(H ) 173 0.28072
510 S 19(H ) 174 0.46286
511 S 19(H ) 175 0.12397
512 X 19(H ) 176 0.00691
513 Y 19(H ) 176 0.00112
514 Z 19(H ) 176 0.00122
515 X 19(H ) 177 0.00425
516 Y 19(H ) 177 0.00894
517 Z 19(H ) 177 0.01150
518 D 0 19(H ) 178 0.00015
519 D+1 19(H ) 178 0.00083
520 D-1 19(H ) 178 0.00002
521 D+2 19(H ) 178 0.00045
522 D-2 19(H ) 178 0.00133
523 S 20(H ) 179 0.28069
524 S 20(H ) 180 0.46288
525 S 20(H ) 181 0.12393
526 X 20(H ) 182 0.00218
527 Y 20(H ) 182 0.00586
528 Z 20(H ) 182 0.00122
529 X 20(H ) 183 0.00868
530 Y 20(H ) 183 0.00454
531 Z 20(H ) 183 0.01150
532 D 0 20(H ) 184 0.00015
533 D+1 20(H ) 184 0.00014
534 D-1 20(H ) 184 0.00071
535 D+2 20(H ) 184 0.00094
536 D-2 20(H ) 184 0.00084
537 S 21(H ) 185 0.28070
538 S 21(H ) 186 0.46286
539 S 21(H ) 187 0.12398
540 X 21(H ) 188 0.00692
541 Y 21(H ) 188 0.00111
542 Z 21(H ) 188 0.00122
543 X 21(H ) 189 0.00453
544 Y 21(H ) 189 0.00866
545 Z 21(H ) 189 0.01149
546 D 0 21(H ) 190 0.00015
547 D+1 21(H ) 190 0.00082
548 D-1 21(H ) 190 0.00003
549 D+2 21(H ) 190 0.00048
550 D-2 21(H ) 190 0.00130
551 S 22(H ) 191 0.28069
552 S 22(H ) 192 0.46286
553 S 22(H ) 193 0.12392
554 X 22(H ) 194 0.00300
555 Y 22(H ) 194 0.00503
556 Z 22(H ) 194 0.00122
557 X 22(H ) 195 0.00820
558 Y 22(H ) 195 0.00501
559 Z 22(H ) 195 0.01149
560 D 0 22(H ) 196 0.00015
561 D+1 22(H ) 196 0.00025
562 D-1 22(H ) 196 0.00060
563 D+2 22(H ) 196 0.00120
564 D-2 22(H ) 196 0.00058
565 S 23(C ) 197 1.96012
566 S 23(C ) 198 0.79740
567 S 23(C ) 199 0.18855
568 S 23(C ) 200 0.32734
569 X 23(C ) 201 0.31670
570 Y 23(C ) 201 0.33229
571 Z 23(C ) 201 0.23582
572 X 23(C ) 202 0.50611
573 Y 23(C ) 202 0.47678
574 Z 23(C ) 202 0.44577
575 X 23(C ) 203 0.13185
576 Y 23(C ) 203 0.06848
577 Z 23(C ) 203 0.28779
578 D 0 23(C ) 204 0.00208
579 D+1 23(C ) 204 0.00078
580 D-1 23(C ) 204 0.00271
581 D+2 23(C ) 204 0.00691
582 D-2 23(C ) 204 0.00637
583 D 0 23(C ) 205 0.00289
584 D+1 23(C ) 205 0.00524
585 D-1 23(C ) 205 0.02169
586 D+2 23(C ) 205 0.01948
587 D-2 23(C ) 205 0.01132
588 F 0 23(C ) 206 0.00135
589 F+1 23(C ) 206 0.00061
590 F-1 23(C ) 206 0.00068
591 F+2 23(C ) 206 0.00041
592 F-2 23(C ) 206 0.00101
593 F+3 23(C ) 206 0.00169
594 F-3 23(C ) 206 0.00323
595 S 24(C ) 207 1.96012
596 S 24(C ) 208 0.79740
597 S 24(C ) 209 0.18856
598 S 24(C ) 210 0.32711
599 X 24(C ) 211 0.31984
600 Y 24(C ) 211 0.32913
601 Z 24(C ) 211 0.23582
602 X 24(C ) 212 0.48548
603 Y 24(C ) 212 0.49741
604 Z 24(C ) 212 0.44578
605 X 24(C ) 213 0.09690
606 Y 24(C ) 213 0.10382
607 Z 24(C ) 213 0.28763
608 D 0 24(C ) 214 0.00208
609 D+1 24(C ) 214 0.00181
610 D-1 24(C ) 214 0.00168
611 D+2 24(C ) 214 0.00651
612 D-2 24(C ) 214 0.00677
613 D 0 24(C ) 215 0.00288
614 D+1 24(C ) 215 0.01614
615 D-1 24(C ) 215 0.01078
616 D+2 24(C ) 215 0.01317
617 D-2 24(C ) 215 0.01762
618 F 0 24(C ) 216 0.00135
619 F+1 24(C ) 216 0.00067
620 F-1 24(C ) 216 0.00061
621 F+2 24(C ) 216 0.00094
622 F-2 24(C ) 216 0.00048
623 F+3 24(C ) 216 0.00185
624 F-3 24(C ) 216 0.00307
625 S 25(C ) 217 1.95981
626 S 25(C ) 218 0.79348
627 S 25(C ) 219 0.18671
628 S 25(C ) 220 0.21970
629 X 25(C ) 221 0.32444
630 Y 25(C ) 221 0.32388
631 Z 25(C ) 221 0.23478
632 X 25(C ) 222 0.49318
633 Y 25(C ) 222 0.49169
634 Z 25(C ) 222 0.45876
635 X 25(C ) 223 0.03006
636 Y 25(C ) 223 0.04962
637 Z 25(C ) 223 0.22910
638 D 0 25(C ) 224 0.00220
639 D+1 25(C ) 224 0.00243
640 D-1 25(C ) 224 0.00228
641 D+2 25(C ) 224 0.00754
642 D-2 25(C ) 224 0.00788
643 D 0 25(C ) 225 0.00117
644 D+1 25(C ) 225 0.02146
645 D-1 25(C ) 225 0.02039
646 D+2 25(C ) 225 0.01266
647 D-2 25(C ) 225 0.01089
648 F 0 25(C ) 226 0.00176
649 F+1 25(C ) 226 0.00090
650 F-1 25(C ) 226 0.00085
651 F+2 25(C ) 226 0.00080
652 F-2 25(C ) 226 0.00110
653 F+3 25(C ) 226 0.00217
654 F-3 25(C ) 226 0.00420
655 S 26(H ) 227 0.28070
656 S 26(H ) 228 0.46286
657 S 26(H ) 229 0.12398
658 X 26(H ) 230 0.00692
659 Y 26(H ) 230 0.00111
660 Z 26(H ) 230 0.00122
661 X 26(H ) 231 0.00453
662 Y 26(H ) 231 0.00866
663 Z 26(H ) 231 0.01149
664 D 0 26(H ) 232 0.00015
665 D+1 26(H ) 232 0.00082
666 D-1 26(H ) 232 0.00003
667 D+2 26(H ) 232 0.00048
668 D-2 26(H ) 232 0.00130
669 S 27(H ) 233 0.28069
670 S 27(H ) 234 0.46286
671 S 27(H ) 235 0.12392
672 X 27(H ) 236 0.00300
673 Y 27(H ) 236 0.00503
674 Z 27(H ) 236 0.00122
675 X 27(H ) 237 0.00820
676 Y 27(H ) 237 0.00501
677 Z 27(H ) 237 0.01149
678 D 0 27(H ) 238 0.00015
679 D+1 27(H ) 238 0.00025
680 D-1 27(H ) 238 0.00060
681 D+2 27(H ) 238 0.00120
682 D-2 27(H ) 238 0.00058
683 S 28(C ) 239 1.96012
684 S 28(C ) 240 0.79740
685 S 28(C ) 241 0.18855
686 S 28(C ) 242 0.32745
687 X 28(C ) 243 0.33384
688 Y 28(C ) 243 0.31514
689 Z 28(C ) 243 0.23582
690 X 28(C ) 244 0.48675
691 Y 28(C ) 244 0.49608
692 Z 28(C ) 244 0.44576
693 X 28(C ) 245 0.08201
694 Y 28(C ) 245 0.11878
695 Z 28(C ) 245 0.28769
696 D 0 28(C ) 246 0.00208
697 D+1 28(C ) 246 0.00234
698 D-1 28(C ) 246 0.00115
699 D+2 28(C ) 246 0.00624
700 D-2 28(C ) 246 0.00704
701 D 0 28(C ) 247 0.00288
702 D+1 28(C ) 247 0.01666
703 D-1 28(C ) 247 0.01028
704 D+2 28(C ) 247 0.00996
705 D-2 28(C ) 247 0.02084
706 F 0 28(C ) 248 0.00135
707 F+1 28(C ) 248 0.00064
708 F-1 28(C ) 248 0.00065
709 F+2 28(C ) 248 0.00096
710 F-2 28(C ) 248 0.00046
711 F+3 28(C ) 248 0.00169
712 F-3 28(C ) 248 0.00323
713 S 29(C ) 249 1.96012
714 S 29(C ) 250 0.79741
715 S 29(C ) 251 0.18856
716 S 29(C ) 252 0.32718
717 X 29(C ) 253 0.33450
718 Y 29(C ) 253 0.31448
719 Z 29(C ) 253 0.23582
720 X 29(C ) 254 0.48252
721 Y 29(C ) 254 0.50041
722 Z 29(C ) 254 0.44576
723 X 29(C ) 255 0.07462
724 Y 29(C ) 255 0.12603
725 Z 29(C ) 255 0.28775
726 D 0 29(C ) 256 0.00208
727 D+1 29(C ) 256 0.00255
728 D-1 29(C ) 256 0.00093
729 D+2 29(C ) 256 0.00637
730 D-2 29(C ) 256 0.00691
731 D 0 29(C ) 257 0.00289
732 D+1 29(C ) 257 0.01893
733 D-1 29(C ) 257 0.00800
734 D+2 29(C ) 257 0.01202
735 D-2 29(C ) 257 0.01877
736 F 0 29(C ) 258 0.00135
737 F+1 29(C ) 258 0.00066
738 F-1 29(C ) 258 0.00063
739 F+2 29(C ) 258 0.00079
740 F-2 29(C ) 258 0.00063
741 F+3 29(C ) 258 0.00185
742 F-3 29(C ) 258 0.00307
743 S 30(C ) 259 1.95981
744 S 30(C ) 260 0.79347
745 S 30(C ) 261 0.18671
746 S 30(C ) 262 0.22007
747 X 30(C ) 263 0.32467
748 Y 30(C ) 263 0.32367
749 Z 30(C ) 263 0.23479
750 X 30(C ) 264 0.49368
751 Y 30(C ) 264 0.49107
752 Z 30(C ) 264 0.45877
753 X 30(C ) 265 0.02281
754 Y 30(C ) 265 0.05831
755 Z 30(C ) 265 0.22902
756 D 0 30(C ) 266 0.00220
757 D+1 30(C ) 266 0.00249
758 D-1 30(C ) 266 0.00222
759 D+2 30(C ) 266 0.00766
760 D-2 30(C ) 266 0.00775
761 D 0 30(C ) 267 0.00117
762 D+1 30(C ) 267 0.02188
763 D-1 30(C ) 267 0.01998
764 D+2 30(C ) 267 0.01203
765 D-2 30(C ) 267 0.01157
766 F 0 30(C ) 268 0.00176
767 F+1 30(C ) 268 0.00092
768 F-1 30(C ) 268 0.00083
769 F+2 30(C ) 268 0.00091
770 F-2 30(C ) 268 0.00099
771 F+3 30(C ) 268 0.00217
772 F-3 30(C ) 268 0.00420
773 S 31(H ) 269 0.28070
774 S 31(H ) 270 0.46289
775 S 31(H ) 271 0.12394
776 X 31(H ) 272 0.00295
777 Y 31(H ) 272 0.00508
778 Z 31(H ) 272 0.00122
779 X 31(H ) 273 0.00659
780 Y 31(H ) 273 0.00661
781 Z 31(H ) 273 0.01149
782 D 0 31(H ) 274 0.00015
783 D+1 31(H ) 274 0.00031
784 D-1 31(H ) 274 0.00054
785 D+2 31(H ) 274 0.00125
786 D-2 31(H ) 274 0.00053
787 S 32(H ) 275 0.28070
788 S 32(H ) 276 0.46287
789 S 32(H ) 277 0.12394
790 X 32(H ) 278 0.00214
791 Y 32(H ) 278 0.00590
792 Z 32(H ) 278 0.00122
793 X 32(H ) 279 0.00735
794 Y 32(H ) 279 0.00586
795 Z 32(H ) 279 0.01149
796 D 0 32(H ) 280 0.00015
797 D+1 32(H ) 280 0.00020
798 D-1 32(H ) 280 0.00065
799 D+2 32(H ) 280 0.00101
800 D-2 32(H ) 280 0.00076
801 S 33(C ) 281 1.96012
802 S 33(C ) 282 0.79741
803 S 33(C ) 283 0.18856
804 S 33(C ) 284 0.32739
805 X 33(C ) 285 0.31912
806 Y 33(C ) 285 0.32989
807 Z 33(C ) 285 0.23582
808 X 33(C ) 286 0.50633
809 Y 33(C ) 286 0.47654
810 Z 33(C ) 286 0.44576
811 X 33(C ) 287 0.12924
812 Y 33(C ) 287 0.07103
813 Z 33(C ) 287 0.28778
814 D 0 33(C ) 288 0.00208
815 D+1 33(C ) 288 0.00087
816 D-1 33(C ) 288 0.00262
817 D+2 33(C ) 288 0.00704
818 D-2 33(C ) 288 0.00625
819 D 0 33(C ) 289 0.00289
820 D+1 33(C ) 289 0.00533
821 D-1 33(C ) 289 0.02161
822 D+2 33(C ) 289 0.02102
823 D-2 33(C ) 289 0.00978
824 F 0 33(C ) 290 0.00135
825 F+1 33(C ) 290 0.00060
826 F-1 33(C ) 290 0.00069
827 F+2 33(C ) 290 0.00040
828 F-2 33(C ) 290 0.00102
829 F+3 33(C ) 290 0.00185
830 F-3 33(C ) 290 0.00307
831 S 34(H ) 291 0.28072
832 S 34(H ) 292 0.46286
833 S 34(H ) 293 0.12397
834 X 34(H ) 294 0.00691
835 Y 34(H ) 294 0.00112
836 Z 34(H ) 294 0.00122
837 X 34(H ) 295 0.00425
838 Y 34(H ) 295 0.00894
839 Z 34(H ) 295 0.01150
840 D 0 34(H ) 296 0.00015
841 D+1 34(H ) 296 0.00083
842 D-1 34(H ) 296 0.00002
843 D+2 34(H ) 296 0.00045
844 D-2 34(H ) 296 0.00133
845 S 35(C ) 297 1.96012
846 S 35(C ) 298 0.79740
847 S 35(C ) 299 0.18856
848 S 35(C ) 300 0.32701
849 X 35(C ) 301 0.32290
850 Y 35(C ) 301 0.32605
851 Z 35(C ) 301 0.23582
852 X 35(C ) 302 0.48145
853 Y 35(C ) 302 0.50148
854 Z 35(C ) 302 0.44577
855 X 35(C ) 303 0.08702
856 Y 35(C ) 303 0.11351
857 Z 35(C ) 303 0.28765
858 D 0 35(C ) 304 0.00208
859 D+1 35(C ) 304 0.00211
860 D-1 35(C ) 304 0.00137
861 D+2 35(C ) 304 0.00677
862 D-2 35(C ) 304 0.00651
863 D 0 35(C ) 305 0.00288
864 D+1 35(C ) 305 0.01850
865 D-1 35(C ) 305 0.00843
866 D+2 35(C ) 305 0.01674
867 D-2 35(C ) 305 0.01404
868 F 0 35(C ) 306 0.00135
869 F+1 35(C ) 306 0.00068
870 F-1 35(C ) 306 0.00060
871 F+2 35(C ) 306 0.00076
872 F-2 35(C ) 306 0.00066
873 F+3 35(C ) 306 0.00169
874 F-3 35(C ) 306 0.00323
875 S 36(H ) 307 0.28069
876 S 36(H ) 308 0.46288
877 S 36(H ) 309 0.12393
878 X 36(H ) 310 0.00218
879 Y 36(H ) 310 0.00586
880 Z 36(H ) 310 0.00122
881 X 36(H ) 311 0.00868
882 Y 36(H ) 311 0.00454
883 Z 36(H ) 311 0.01150
884 D 0 36(H ) 312 0.00015
885 D+1 36(H ) 312 0.00014
886 D-1 36(H ) 312 0.00071
887 D+2 36(H ) 312 0.00094
888 D-2 36(H ) 312 0.00084
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.96012
Shell 2 Type: S in atom 1(C ) : 0.79741
Shell 3 Type: S in atom 1(C ) : 0.18856
Shell 4 Type: S in atom 1(C ) : 0.32738
Shell 5 Type: P in atom 1(C ) : 0.88482
Shell 6 Type: P in atom 1(C ) : 1.42864
Shell 7 Type: P in atom 1(C ) : 0.48806
Shell 8 Type: D in atom 1(C ) : 0.01885
Shell 9 Type: D in atom 1(C ) : 0.06063
Shell 10 Type: F in atom 1(C ) : 0.00899
Shell 11 Type: S in atom 2(C ) : 1.95981
Shell 12 Type: S in atom 2(C ) : 0.79348
Shell 13 Type: S in atom 2(C ) : 0.18671
Shell 14 Type: S in atom 2(C ) : 0.21952
Shell 15 Type: P in atom 2(C ) : 0.88311
Shell 16 Type: P in atom 2(C ) : 1.44358
Shell 17 Type: P in atom 2(C ) : 0.31047
Shell 18 Type: D in atom 2(C ) : 0.02232