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c2_ph4linearBN
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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: 19:50:30 )
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: 120.0000 60.0000 60.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 30, Basis functions: 708, GTFs: 1140
Total energy: -724.800687318214 Hartree, Virial ratio: 2.00698146
This is a restricted single-determinant wavefunction
Orbitals from 1 to 60 are occupied
Title line of this file: pvtz_ph4linearBN
Loaded pvtz_ph4linearBN.fchk successfully!
Formula: H12 B9 N9
Molecule weight: 235.45487 Da
Point group: C2v
"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(B ) 1 1.96371
2 S 1(B ) 2 0.68847
3 S 1(B ) 3 0.16000
4 S 1(B ) 4 0.22049
5 X 1(B ) 5 0.28570
6 Y 1(B ) 5 0.30185
7 Z 1(B ) 5 0.10289
8 X 1(B ) 6 0.29946
9 Y 1(B ) 6 0.43315
10 Z 1(B ) 6 0.19181
11 X 1(B ) 7 0.01634
12 Y 1(B ) 7 0.06018
13 Z 1(B ) 7 0.09301
14 D 0 1(B ) 8 0.00641
15 D+1 1(B ) 8 0.01245
16 D-1 1(B ) 8 0.00354
17 D+2 1(B ) 8 0.02297
18 D-2 1(B ) 8 0.02187
19 D 0 1(B ) 9 0.00289
20 D+1 1(B ) 9 0.03217
21 D-1 1(B ) 9 0.00846
22 D+2 1(B ) 9 0.05217
23 D-2 1(B ) 9 0.02201
24 F 0 1(B ) 10 0.00335
25 F+1 1(B ) 10 0.00097
26 F-1 1(B ) 10 0.00125
27 F+2 1(B ) 10 0.00101
28 F-2 1(B ) 10 0.00430
29 F+3 1(B ) 10 0.00669
30 F-3 1(B ) 10 0.00498
31 S 2(H ) 11 0.27504
32 S 2(H ) 12 0.47453
33 S 2(H ) 13 0.24375
34 X 2(H ) 14 0.00034
35 Y 2(H ) 14 0.00330
36 Z 2(H ) 14 0.00023
37 X 2(H ) 15 0.00332
38 Y 2(H ) 15 -0.00264
39 Z 2(H ) 15 0.00203
40 D 0 2(H ) 16 -0.00001
41 D+1 2(H ) 16 0.00002
42 D-1 2(H ) 16 0.00019
43 D+2 2(H ) 16 -0.00012
44 D-2 2(H ) 16 0.00052
45 S 3(B ) 17 1.96400
46 S 3(B ) 18 0.69312
47 S 3(B ) 19 0.16258
48 S 3(B ) 20 0.22718
49 X 3(B ) 21 0.28437
50 Y 3(B ) 21 0.30247
51 Z 3(B ) 21 0.09565
52 X 3(B ) 22 0.29862
53 Y 3(B ) 22 0.44140
54 Z 3(B ) 22 0.18687
55 X 3(B ) 23 -0.02313
56 Y 3(B ) 23 0.05688
57 Z 3(B ) 23 0.08477
58 D 0 3(B ) 24 0.00625
59 D+1 3(B ) 24 0.01220
60 D-1 3(B ) 24 0.00313
61 D+2 3(B ) 24 0.02430
62 D-2 3(B ) 24 0.02180
63 D 0 3(B ) 25 0.00369
64 D+1 3(B ) 25 0.03398
65 D-1 3(B ) 25 0.00995
66 D+2 3(B ) 25 0.06028
67 D-2 3(B ) 25 0.01920
68 F 0 3(B ) 26 0.00331
69 F+1 3(B ) 26 0.00097
70 F-1 3(B ) 26 0.00123
71 F+2 3(B ) 26 0.00121
72 F-2 3(B ) 26 0.00424
73 F+3 3(B ) 26 0.00765
74 F-3 3(B ) 26 0.00505
75 S 4(H ) 27 0.27579
76 S 4(H ) 28 0.47334
77 S 4(H ) 29 0.23697
78 X 4(H ) 30 0.00034
79 Y 4(H ) 30 0.00337
80 Z 4(H ) 30 0.00021
81 X 4(H ) 31 0.00408
82 Y 4(H ) 31 -0.00170
83 Z 4(H ) 31 0.00231
84 D 0 4(H ) 32 0.00000
85 D+1 4(H ) 32 0.00002
86 D-1 4(H ) 32 0.00018
87 D+2 4(H ) 32 -0.00008
88 D-2 4(H ) 32 0.00055
89 S 5(B ) 33 1.96400
90 S 5(B ) 34 0.69312
91 S 5(B ) 35 0.16258
92 S 5(B ) 36 0.22718
93 X 5(B ) 37 0.28435
94 Y 5(B ) 37 0.30247
95 Z 5(B ) 37 0.09564
96 X 5(B ) 38 0.29863
97 Y 5(B ) 38 0.44141
98 Z 5(B ) 38 0.18686
99 X 5(B ) 39 -0.02313
100 Y 5(B ) 39 0.05687
101 Z 5(B ) 39 0.08477
102 D 0 5(B ) 40 0.00625
103 D+1 5(B ) 40 0.01220
104 D-1 5(B ) 40 0.00313
105 D+2 5(B ) 40 0.02430
106 D-2 5(B ) 40 0.02180
107 D 0 5(B ) 41 0.00369
108 D+1 5(B ) 41 0.03397
109 D-1 5(B ) 41 0.00995
110 D+2 5(B ) 41 0.06028
111 D-2 5(B ) 41 0.01920
112 F 0 5(B ) 42 0.00331
113 F+1 5(B ) 42 0.00097
114 F-1 5(B ) 42 0.00123
115 F+2 5(B ) 42 0.00121
116 F-2 5(B ) 42 0.00424
117 F+3 5(B ) 42 0.00765
118 F-3 5(B ) 42 0.00505
119 S 6(H ) 43 0.27579
120 S 6(H ) 44 0.47333
121 S 6(H ) 45 0.23696
122 X 6(H ) 46 0.00034
123 Y 6(H ) 46 0.00337
124 Z 6(H ) 46 0.00021
125 X 6(H ) 47 0.00408
126 Y 6(H ) 47 -0.00170
127 Z 6(H ) 47 0.00231
128 D 0 6(H ) 48 0.00000
129 D+1 6(H ) 48 0.00002
130 D-1 6(H ) 48 0.00018
131 D+2 6(H ) 48 -0.00008
132 D-2 6(H ) 48 0.00055
133 S 7(B ) 49 1.96371
134 S 7(B ) 50 0.68847
135 S 7(B ) 51 0.16000
136 S 7(B ) 52 0.22049
137 X 7(B ) 53 0.28570
138 Y 7(B ) 53 0.30185
139 Z 7(B ) 53 0.10289
140 X 7(B ) 54 0.29946
141 Y 7(B ) 54 0.43316
142 Z 7(B ) 54 0.19181
143 X 7(B ) 55 0.01634
144 Y 7(B ) 55 0.06018
145 Z 7(B ) 55 0.09300
146 D 0 7(B ) 56 0.00641
147 D+1 7(B ) 56 0.01245
148 D-1 7(B ) 56 0.00354
149 D+2 7(B ) 56 0.02297
150 D-2 7(B ) 56 0.02187
151 D 0 7(B ) 57 0.00289
152 D+1 7(B ) 57 0.03217
153 D-1 7(B ) 57 0.00846
154 D+2 7(B ) 57 0.05217
155 D-2 7(B ) 57 0.02201
156 F 0 7(B ) 58 0.00335
157 F+1 7(B ) 58 0.00097
158 F-1 7(B ) 58 0.00125
159 F+2 7(B ) 58 0.00101
160 F-2 7(B ) 58 0.00430
161 F+3 7(B ) 58 0.00669
162 F-3 7(B ) 58 0.00498
163 S 8(H ) 59 0.27505
164 S 8(H ) 60 0.47452
165 S 8(H ) 61 0.24375
166 X 8(H ) 62 0.00034
167 Y 8(H ) 62 0.00330
168 Z 8(H ) 62 0.00023
169 X 8(H ) 63 0.00332
170 Y 8(H ) 63 -0.00264
171 Z 8(H ) 63 0.00203
172 D 0 8(H ) 64 -0.00001
173 D+1 8(H ) 64 0.00002
174 D-1 8(H ) 64 0.00019
175 D+2 8(H ) 64 -0.00012
176 D-2 8(H ) 64 0.00052
177 S 9(B ) 65 1.96353
178 S 9(B ) 66 0.68455
179 S 9(B ) 67 0.15781
180 S 9(B ) 68 0.21235
181 X 9(B ) 69 0.29813
182 Y 9(B ) 69 0.29103
183 Z 9(B ) 69 0.10910
184 X 9(B ) 70 0.39349
185 Y 9(B ) 70 0.32566
186 Z 9(B ) 70 0.19852
187 X 9(B ) 71 0.04535
188 Y 9(B ) 71 0.02359
189 Z 9(B ) 71 0.09920
190 D 0 9(B ) 72 0.00663
191 D+1 9(B ) 72 0.00628
192 D-1 9(B ) 72 0.01075
193 D+2 9(B ) 72 0.02164
194 D-2 9(B ) 72 0.02190
195 D 0 9(B ) 73 0.00284
196 D+1 9(B ) 73 0.01356
197 D-1 9(B ) 73 0.02639
198 D+2 9(B ) 73 0.02686
199 D-2 9(B ) 73 0.04019
200 F 0 9(B ) 74 0.00348
201 F+1 9(B ) 74 0.00116
202 F-1 9(B ) 74 0.00101
203 F+2 9(B ) 74 0.00345
204 F-2 9(B ) 74 0.00186
205 F+3 9(B ) 74 0.00592
206 F-3 9(B ) 74 0.00489
207 S 10(H ) 75 0.27452
208 S 10(H ) 76 0.47532
209 S 10(H ) 77 0.26307
210 X 10(H ) 78 0.00251
211 Y 10(H ) 78 0.00104
212 Z 10(H ) 78 0.00024
213 X 10(H ) 79 -0.00227
214 Y 10(H ) 79 0.00097
215 Z 10(H ) 79 0.00184
216 D 0 10(H ) 80 -0.00001
217 D+1 10(H ) 80 0.00015
218 D-1 10(H ) 80 0.00006
219 D+2 10(H ) 80 0.00033
220 D-2 10(H ) 80 0.00001
221 S 11(B ) 81 1.96378
222 S 11(B ) 82 0.64806
223 S 11(B ) 83 0.15676
224 S 11(B ) 84 0.19389
225 X 11(B ) 85 0.29129
226 Y 11(B ) 85 0.28656
227 Z 11(B ) 85 0.12976
228 X 11(B ) 86 0.28736
229 Y 11(B ) 86 0.29958
230 Z 11(B ) 86 0.24004
231 X 11(B ) 87 -0.02408
232 Y 11(B ) 87 0.00750
233 Z 11(B ) 87 0.10455
234 D 0 11(B ) 88 0.00761
235 D+1 11(B ) 88 0.01469
236 D-1 11(B ) 88 0.01113
237 D+2 11(B ) 88 0.02694
238 D-2 11(B ) 88 0.02735
239 D 0 11(B ) 89 0.00243
240 D+1 11(B ) 89 0.02625
241 D-1 11(B ) 89 0.03393
242 D+2 11(B ) 89 0.06817
243 D-2 11(B ) 89 0.03859
244 F 0 11(B ) 90 0.00514
245 F+1 11(B ) 90 0.00114
246 F-1 11(B ) 90 0.00117
247 F+2 11(B ) 90 0.00407
248 F-2 11(B ) 90 0.00357
249 F+3 11(B ) 90 0.01200
250 F-3 11(B ) 90 0.00560
251 S 12(B ) 91 1.96390
252 S 12(B ) 92 0.64923
253 S 12(B ) 93 0.15745
254 S 12(B ) 94 0.20727
255 X 12(B ) 95 0.29236
256 Y 12(B ) 95 0.28635
257 Z 12(B ) 95 0.12992
258 X 12(B ) 96 0.28203
259 Y 12(B ) 96 0.29782
260 Z 12(B ) 96 0.24023
261 X 12(B ) 97 -0.04769
262 Y 12(B ) 97 0.00461
263 Z 12(B ) 97 0.10579
264 D 0 12(B ) 98 0.00761
265 D+1 12(B ) 98 0.01513
266 D-1 12(B ) 98 0.01125
267 D+2 12(B ) 98 0.02709
268 D-2 12(B ) 98 0.02743
269 D 0 12(B ) 99 0.00244
270 D+1 12(B ) 99 0.02768
271 D-1 12(B ) 99 0.03392
272 D+2 12(B ) 99 0.06683
273 D-2 12(B ) 99 0.03724
274 F 0 12(B ) 100 0.00520
275 F+1 12(B ) 100 0.00109
276 F-1 12(B ) 100 0.00115
277 F+2 12(B ) 100 0.00407
278 F-2 12(B ) 100 0.00363
279 F+3 12(B ) 100 0.01211
280 F-3 12(B ) 100 0.00555
281 S 13(B ) 101 1.96377
282 S 13(B ) 102 0.64806
283 S 13(B ) 103 0.15676
284 S 13(B ) 104 0.19391
285 X 13(B ) 105 0.29127
286 Y 13(B ) 105 0.28656
287 Z 13(B ) 105 0.12975
288 X 13(B ) 106 0.28738
289 Y 13(B ) 106 0.29959
290 Z 13(B ) 106 0.24003
291 X 13(B ) 107 -0.02406
292 Y 13(B ) 107 0.00750
293 Z 13(B ) 107 0.10456
294 D 0 13(B ) 108 0.00761
295 D+1 13(B ) 108 0.01468
296 D-1 13(B ) 108 0.01113
297 D+2 13(B ) 108 0.02694
298 D-2 13(B ) 108 0.02735
299 D 0 13(B ) 109 0.00244
300 D+1 13(B ) 109 0.02625
301 D-1 13(B ) 109 0.03393
302 D+2 13(B ) 109 0.06817
303 D-2 13(B ) 109 0.03859
304 F 0 13(B ) 110 0.00514
305 F+1 13(B ) 110 0.00114
306 F-1 13(B ) 110 0.00117
307 F+2 13(B ) 110 0.00407
308 F-2 13(B ) 110 0.00357
309 F+3 13(B ) 110 0.01200
310 F-3 13(B ) 110 0.00560
311 S 14(B ) 111 1.96353
312 S 14(B ) 112 0.68455
313 S 14(B ) 113 0.15781
314 S 14(B ) 114 0.21235
315 X 14(B ) 115 0.29815
316 Y 14(B ) 115 0.29102
317 Z 14(B ) 115 0.10910
318 X 14(B ) 116 0.39348
319 Y 14(B ) 116 0.32567
320 Z 14(B ) 116 0.19852
321 X 14(B ) 117 0.04535
322 Y 14(B ) 117 0.02359
323 Z 14(B ) 117 0.09920
324 D 0 14(B ) 118 0.00663
325 D+1 14(B ) 118 0.00628
326 D-1 14(B ) 118 0.01075
327 D+2 14(B ) 118 0.02165
328 D-2 14(B ) 118 0.02190
329 D 0 14(B ) 119 0.00284
330 D+1 14(B ) 119 0.01356
331 D-1 14(B ) 119 0.02638
332 D+2 14(B ) 119 0.02687
333 D-2 14(B ) 119 0.04018
334 F 0 14(B ) 120 0.00348
335 F+1 14(B ) 120 0.00116
336 F-1 14(B ) 120 0.00101
337 F+2 14(B ) 120 0.00345
338 F-2 14(B ) 120 0.00186
339 F+3 14(B ) 120 0.00592
340 F-3 14(B ) 120 0.00489
341 S 15(H ) 121 0.27452
342 S 15(H ) 122 0.47532
343 S 15(H ) 123 0.26307
344 X 15(H ) 124 0.00251
345 Y 15(H ) 124 0.00104
346 Z 15(H ) 124 0.00024
347 X 15(H ) 125 -0.00227
348 Y 15(H ) 125 0.00097
349 Z 15(H ) 125 0.00184
350 D 0 15(H ) 126 -0.00001
351 D+1 15(H ) 126 0.00015
352 D-1 15(H ) 126 0.00006
353 D+2 15(H ) 126 0.00033
354 D-2 15(H ) 126 0.00001
355 S 16(N ) 127 1.95634
356 S 16(N ) 128 0.87039
357 S 16(N ) 129 0.21599
358 S 16(N ) 130 0.35636
359 X 16(N ) 131 0.34885
360 Y 16(N ) 131 0.36466
361 Z 16(N ) 131 0.36586
362 X 16(N ) 132 0.57866
363 Y 16(N ) 132 0.61546
364 Z 16(N ) 132 0.64033
365 X 16(N ) 133 0.16997
366 Y 16(N ) 133 0.15286
367 Z 16(N ) 133 0.48641
368 D 0 16(N ) 134 0.00051
369 D+1 16(N ) 134 0.00008
370 D-1 16(N ) 134 0.00012
371 D+2 16(N ) 134 0.00119
372 D-2 16(N ) 134 0.00165
373 D 0 16(N ) 135 0.00174
374 D+1 16(N ) 135 0.00176
375 D-1 16(N ) 135 0.00242
376 D+2 16(N ) 135 0.00623
377 D-2 16(N ) 135 0.01090
378 F 0 16(N ) 136 0.00045
379 F+1 16(N ) 136 0.00028
380 F-1 16(N ) 136 0.00030
381 F+2 16(N ) 136 0.00009
382 F-2 16(N ) 136 0.00008
383 F+3 16(N ) 136 0.00056
384 F-3 16(N ) 136 0.00027
385 S 17(H ) 137 0.27473
386 S 17(H ) 138 0.43270
387 S 17(H ) 139 0.06761
388 X 17(H ) 140 0.00835
389 Y 17(H ) 140 0.00432
390 Z 17(H ) 140 0.00293
391 X 17(H ) 141 0.01147
392 Y 17(H ) 141 0.01508
393 Z 17(H ) 141 0.02435
394 D 0 17(H ) 142 0.00040
395 D+1 17(H ) 142 0.00152
396 D-1 17(H ) 142 0.00054
397 D+2 17(H ) 142 0.00149
398 D-2 17(H ) 142 0.00141
399 S 18(N ) 143 1.95573
400 S 18(N ) 144 0.87350
401 S 18(N ) 145 0.21494
402 S 18(N ) 146 0.31788
403 X 18(N ) 147 0.36728
404 Y 18(N ) 147 0.36261
405 Z 18(N ) 147 0.34235
406 X 18(N ) 148 0.63757
407 Y 18(N ) 148 0.63002
408 Z 18(N ) 148 0.61975
409 X 18(N ) 149 0.10941
410 Y 18(N ) 149 0.12227
411 Z 18(N ) 149 0.43698
412 D 0 18(N ) 150 0.00037
413 D+1 18(N ) 150 0.00013
414 D-1 18(N ) 150 0.00015
415 D+2 18(N ) 150 0.00130
416 D-2 18(N ) 150 0.00108
417 D 0 18(N ) 151 0.00146
418 D+1 18(N ) 151 0.00301
419 D-1 18(N ) 151 0.00324
420 D+2 18(N ) 151 0.01179
421 D-2 18(N ) 151 0.01256
422 F 0 18(N ) 152 0.00052
423 F+1 18(N ) 152 0.00030
424 F-1 18(N ) 152 0.00029
425 F+2 18(N ) 152 0.00013
426 F-2 18(N ) 152 0.00006
427 F+3 18(N ) 152 0.00074
428 F-3 18(N ) 152 0.00027
429 S 19(N ) 153 1.95575
430 S 19(N ) 154 0.87365
431 S 19(N ) 155 0.21499
432 S 19(N ) 156 0.31743
433 X 19(N ) 157 0.36763
434 Y 19(N ) 157 0.36294
435 Z 19(N ) 157 0.34198
436 X 19(N ) 158 0.63779
437 Y 19(N ) 158 0.63005
438 Z 19(N ) 158 0.61934
439 X 19(N ) 159 0.10783
440 Y 19(N ) 159 0.12171
441 Z 19(N ) 159 0.43689
442 D 0 19(N ) 160 0.00037
443 D+1 19(N ) 160 0.00012
444 D-1 19(N ) 160 0.00015
445 D+2 19(N ) 160 0.00131
446 D-2 19(N ) 160 0.00108
447 D 0 19(N ) 161 0.00150
448 D+1 19(N ) 161 0.00268
449 D-1 19(N ) 161 0.00320
450 D+2 19(N ) 161 0.01175
451 D-2 19(N ) 161 0.01283
452 F 0 19(N ) 162 0.00051
453 F+1 19(N ) 162 0.00029
454 F-1 19(N ) 162 0.00029
455 F+2 19(N ) 162 0.00012
456 F-2 19(N ) 162 0.00006
457 F+3 19(N ) 162 0.00074
458 F-3 19(N ) 162 0.00027
459 S 20(N ) 163 1.95573
460 S 20(N ) 164 0.87350
461 S 20(N ) 165 0.21494
462 S 20(N ) 166 0.31791
463 X 20(N ) 167 0.36728
464 Y 20(N ) 167 0.36261
465 Z 20(N ) 167 0.34235
466 X 20(N ) 168 0.63757
467 Y 20(N ) 168 0.63002
468 Z 20(N ) 168 0.61974
469 X 20(N ) 169 0.10945
470 Y 20(N ) 169 0.12226
471 Z 20(N ) 169 0.43698
472 D 0 20(N ) 170 0.00036
473 D+1 20(N ) 170 0.00013
474 D-1 20(N ) 170 0.00015
475 D+2 20(N ) 170 0.00130
476 D-2 20(N ) 170 0.00108
477 D 0 20(N ) 171 0.00146
478 D+1 20(N ) 171 0.00301
479 D-1 20(N ) 171 0.00324
480 D+2 20(N ) 171 0.01180
481 D-2 20(N ) 171 0.01256
482 F 0 20(N ) 172 0.00052
483 F+1 20(N ) 172 0.00030
484 F-1 20(N ) 172 0.00029
485 F+2 20(N ) 172 0.00013
486 F-2 20(N ) 172 0.00006
487 F+3 20(N ) 172 0.00074
488 F-3 20(N ) 172 0.00027
489 S 21(N ) 173 1.95634
490 S 21(N ) 174 0.87039
491 S 21(N ) 175 0.21599
492 S 21(N ) 176 0.35635
493 X 21(N ) 177 0.34885
494 Y 21(N ) 177 0.36466
495 Z 21(N ) 177 0.36586
496 X 21(N ) 178 0.57866
497 Y 21(N ) 178 0.61546
498 Z 21(N ) 178 0.64033
499 X 21(N ) 179 0.16996
500 Y 21(N ) 179 0.15286
501 Z 21(N ) 179 0.48640
502 D 0 21(N ) 180 0.00051
503 D+1 21(N ) 180 0.00008
504 D-1 21(N ) 180 0.00012
505 D+2 21(N ) 180 0.00119
506 D-2 21(N ) 180 0.00165
507 D 0 21(N ) 181 0.00174
508 D+1 21(N ) 181 0.00176
509 D-1 21(N ) 181 0.00242
510 D+2 21(N ) 181 0.00623
511 D-2 21(N ) 181 0.01090
512 F 0 21(N ) 182 0.00045
513 F+1 21(N ) 182 0.00028
514 F-1 21(N ) 182 0.00030
515 F+2 21(N ) 182 0.00009
516 F-2 21(N ) 182 0.00008
517 F+3 21(N ) 182 0.00056
518 F-3 21(N ) 182 0.00027
519 S 22(H ) 183 0.27473
520 S 22(H ) 184 0.43269
521 S 22(H ) 185 0.06760
522 X 22(H ) 186 0.00835
523 Y 22(H ) 186 0.00432
524 Z 22(H ) 186 0.00293
525 X 22(H ) 187 0.01148
526 Y 22(H ) 187 0.01508
527 Z 22(H ) 187 0.02435
528 D 0 22(H ) 188 0.00040
529 D+1 22(H ) 188 0.00152
530 D-1 22(H ) 188 0.00054
531 D+2 22(H ) 188 0.00149
532 D-2 22(H ) 188 0.00141
533 S 23(N ) 189 1.95635
534 S 23(N ) 190 0.86832
535 S 23(N ) 191 0.21512
536 S 23(N ) 192 0.38039
537 X 23(N ) 193 0.37153
538 Y 23(N ) 193 0.33600
539 Z 23(N ) 193 0.37347
540 X 23(N ) 194 0.63474
541 Y 23(N ) 194 0.55326
542 Z 23(N ) 194 0.65030
543 X 23(N ) 195 0.15146
544 Y 23(N ) 195 0.16428
545 Z 23(N ) 195 0.49341
546 D 0 23(N ) 196 0.00051
547 D+1 23(N ) 196 0.00017
548 D-1 23(N ) 196 0.00006
549 D+2 23(N ) 196 0.00181
550 D-2 23(N ) 196 0.00090
551 D 0 23(N ) 197 0.00198
552 D+1 23(N ) 197 0.00298
553 D-1 23(N ) 197 0.00174
554 D+2 23(N ) 197 0.01163
555 D-2 23(N ) 197 0.00393
556 F 0 23(N ) 198 0.00045
557 F+1 23(N ) 198 0.00032
558 F-1 23(N ) 198 0.00029
559 F+2 23(N ) 198 0.00008
560 F-2 23(N ) 198 0.00011
561 F+3 23(N ) 198 0.00053
562 F-3 23(N ) 198 0.00026
563 S 24(H ) 199 0.27459
564 S 24(H ) 200 0.44096
565 S 24(H ) 201 0.08030
566 X 24(H ) 202 0.00214
567 Y 24(H ) 202 0.01044
568 Z 24(H ) 202 0.00298
569 X 24(H ) 203 0.01689
570 Y 24(H ) 203 0.00969
571 Z 24(H ) 203 0.02564
572 D 0 24(H ) 204 0.00043
573 D+1 24(H ) 204 0.00001
574 D-1 24(H ) 204 0.00213
575 D+2 24(H ) 204 0.00130
576 D-2 24(H ) 204 0.00161
577 S 25(N ) 205 1.95636
578 S 25(N ) 206 0.86587
579 S 25(N ) 207 0.21413
580 S 25(N ) 208 0.40727
581 X 25(N ) 209 0.36943
582 Y 25(N ) 209 0.33255
583 Z 25(N ) 209 0.38151
584 X 25(N ) 210 0.63510
585 Y 25(N ) 210 0.54689
586 Z 25(N ) 210 0.66148
587 X 25(N ) 211 0.13864
588 Y 25(N ) 211 0.15310
589 Z 25(N ) 211 0.49995
590 D 0 25(N ) 212 0.00052
591 D+1 25(N ) 212 0.00020
592 D-1 25(N ) 212 0.00005
593 D+2 25(N ) 212 0.00174
594 D-2 25(N ) 212 0.00086
595 D 0 25(N ) 213 0.00226
596 D+1 25(N ) 213 0.00339
597 D-1 25(N ) 213 0.00155
598 D+2 25(N ) 213 0.01022
599 D-2 25(N ) 213 0.00390
600 F 0 25(N ) 214 0.00046
601 F+1 25(N ) 214 0.00033
602 F-1 25(N ) 214 0.00030
603 F+2 25(N ) 214 0.00009
604 F-2 25(N ) 214 0.00010
605 F+3 25(N ) 214 0.00049
606 F-3 25(N ) 214 0.00026
607 S 26(H ) 215 0.27437
608 S 26(H ) 216 0.44837
609 S 26(H ) 217 0.09344
610 X 26(H ) 218 0.00213
611 Y 26(H ) 218 0.01036
612 Z 26(H ) 218 0.00305
613 X 26(H ) 219 0.01723
614 Y 26(H ) 219 0.00949
615 Z 26(H ) 219 0.02675
616 D 0 26(H ) 220 0.00045
617 D+1 26(H ) 220 0.00001
618 D-1 26(H ) 220 0.00222
619 D+2 26(H ) 220 0.00126
620 D-2 26(H ) 220 0.00165
621 S 27(N ) 221 1.95636
622 S 27(N ) 222 0.86587
623 S 27(N ) 223 0.21413
624 S 27(N ) 224 0.40728
625 X 27(N ) 225 0.36942
626 Y 27(N ) 225 0.33255
627 Z 27(N ) 225 0.38151
628 X 27(N ) 226 0.63510
629 Y 27(N ) 226 0.54689
630 Z 27(N ) 226 0.66148
631 X 27(N ) 227 0.13867
632 Y 27(N ) 227 0.15311
633 Z 27(N ) 227 0.49996
634 D 0 27(N ) 228 0.00052
635 D+1 27(N ) 228 0.00020
636 D-1 27(N ) 228 0.00005
637 D+2 27(N ) 228 0.00174
638 D-2 27(N ) 228 0.00086
639 D 0 27(N ) 229 0.00226
640 D+1 27(N ) 229 0.00339
641 D-1 27(N ) 229 0.00155
642 D+2 27(N ) 229 0.01022
643 D-2 27(N ) 229 0.00390
644 F 0 27(N ) 230 0.00046
645 F+1 27(N ) 230 0.00033
646 F-1 27(N ) 230 0.00030
647 F+2 27(N ) 230 0.00009
648 F-2 27(N ) 230 0.00010
649 F+3 27(N ) 230 0.00049
650 F-3 27(N ) 230 0.00026
651 S 28(H ) 231 0.27436
652 S 28(H ) 232 0.44837
653 S 28(H ) 233 0.09345
654 X 28(H ) 234 0.00213
655 Y 28(H ) 234 0.01036
656 Z 28(H ) 234 0.00305
657 X 28(H ) 235 0.01723
658 Y 28(H ) 235 0.00950
659 Z 28(H ) 235 0.02675
660 D 0 28(H ) 236 0.00045
661 D+1 28(H ) 236 0.00001
662 D-1 28(H ) 236 0.00222
663 D+2 28(H ) 236 0.00126
664 D-2 28(H ) 236 0.00165
665 S 29(N ) 237 1.95635
666 S 29(N ) 238 0.86832
667 S 29(N ) 239 0.21512
668 S 29(N ) 240 0.38039
669 X 29(N ) 241 0.37152
670 Y 29(N ) 241 0.33600
671 Z 29(N ) 241 0.37347
672 X 29(N ) 242 0.63474
673 Y 29(N ) 242 0.55326
674 Z 29(N ) 242 0.65030
675 X 29(N ) 243 0.15145
676 Y 29(N ) 243 0.16428
677 Z 29(N ) 243 0.49341
678 D 0 29(N ) 244 0.00051
679 D+1 29(N ) 244 0.00017
680 D-1 29(N ) 244 0.00006
681 D+2 29(N ) 244 0.00181
682 D-2 29(N ) 244 0.00090
683 D 0 29(N ) 245 0.00198
684 D+1 29(N ) 245 0.00298
685 D-1 29(N ) 245 0.00174
686 D+2 29(N ) 245 0.01163
687 D-2 29(N ) 245 0.00393
688 F 0 29(N ) 246 0.00045
689 F+1 29(N ) 246 0.00032
690 F-1 29(N ) 246 0.00029
691 F+2 29(N ) 246 0.00008
692 F-2 29(N ) 246 0.00011
693 F+3 29(N ) 246 0.00053
694 F-3 29(N ) 246 0.00026
695 S 30(H ) 247 0.27460
696 S 30(H ) 248 0.44096
697 S 30(H ) 249 0.08029
698 X 30(H ) 250 0.00214
699 Y 30(H ) 250 0.01044
700 Z 30(H ) 250 0.00298
701 X 30(H ) 251 0.01689
702 Y 30(H ) 251 0.00969
703 Z 30(H ) 251 0.02564
704 D 0 30(H ) 252 0.00043
705 D+1 30(H ) 252 0.00001
706 D-1 30(H ) 252 0.00213
707 D+2 30(H ) 252 0.00130
708 D-2 30(H ) 252 0.00161
Population of shells of basis functions:
Shell 1 Type: S in atom 1(B ) : 1.96371
Shell 2 Type: S in atom 1(B ) : 0.68847
Shell 3 Type: S in atom 1(B ) : 0.16000
Shell 4 Type: S in atom 1(B ) : 0.22049
Shell 5 Type: P in atom 1(B ) : 0.69044
Shell 6 Type: P in atom 1(B ) : 0.92442
Shell 7 Type: P in atom 1(B ) : 0.16953
Shell 8 Type: D in atom 1(B ) : 0.06725
Shell 9 Type: D in atom 1(B ) : 0.11770
Shell 10 Type: F in atom 1(B ) : 0.02254
Shell 11 Type: S in atom 2(H ) : 0.27504
Shell 12 Type: S in atom 2(H ) : 0.47453
Shell 13 Type: S in atom 2(H ) : 0.24375
Shell 14 Type: P in atom 2(H ) : 0.00387
Shell 15 Type: P in atom 2(H ) : 0.00271
Shell 16 Type: D in atom 2(H ) : 0.00061
Shell 17 Type: S in atom 3(B ) : 1.96400
Shell 18 Type: S in atom 3(B ) : 0.69312
Shell 19 Type: S in atom 3(B ) : 0.16258
Shell 20 Type: S in atom 3(B ) : 0.22718
Shell 21 Type: P in atom 3(B ) : 0.68249
Shell 22 Type: P in atom 3(B ) : 0.92689
Shell 23 Type: P in atom 3(B ) : 0.11852
Shell 24 Type: D in atom 3(B ) : 0.06768
Shell 25 Type: D in atom 3(B ) : 0.12710
Shell 26 Type: F in atom 3(B ) : 0.02365
Shell 27 Type: S in atom 4(H ) : 0.27579
Shell 28 Type: S in atom 4(H ) : 0.47334
Shell 29 Type: S in atom 4(H ) : 0.23697
Shell 30 Type: P in atom 4(H ) : 0.00392
Shell 31 Type: P in atom 4(H ) : 0.00470
Shell 32 Type: D in atom 4(H ) : 0.00068
Shell 33 Type: S in atom 5(B ) : 1.96400
Shell 34 Type: S in atom 5(B ) : 0.69312
Shell 35 Type: S in atom 5(B ) : 0.16258
Shell 36 Type: S in atom 5(B ) : 0.22718
Shell 37 Type: P in atom 5(B ) : 0.68247
Shell 38 Type: P in atom 5(B ) : 0.92690
Shell 39 Type: P in atom 5(B ) : 0.11851
Shell 40 Type: D in atom 5(B ) : 0.06767
Shell 41 Type: D in atom 5(B ) : 0.12710
Shell 42 Type: F in atom 5(B ) : 0.02365
Shell 43 Type: S in atom 6(H ) : 0.27579
Shell 44 Type: S in atom 6(H ) : 0.47333
Shell 45 Type: S in atom 6(H ) : 0.23696
Shell 46 Type: P in atom 6(H ) : 0.00392
Shell 47 Type: P in atom 6(H ) : 0.00470
Shell 48 Type: D in atom 6(H ) : 0.00068
Shell 49 Type: S in atom 7(B ) : 1.96371
Shell 50 Type: S in atom 7(B ) : 0.68847
Shell 51 Type: S in atom 7(B ) : 0.16000
Shell 52 Type: S in atom 7(B ) : 0.22049
Shell 53 Type: P in atom 7(B ) : 0.69043
Shell 54 Type: P in atom 7(B ) : 0.92443
Shell 55 Type: P in atom 7(B ) : 0.16952
Shell 56 Type: D in atom 7(B ) : 0.06725
Shell 57 Type: D in atom 7(B ) : 0.11770
Shell 58 Type: F in atom 7(B ) : 0.02254
Shell 59 Type: S in atom 8(H ) : 0.27505
Shell 60 Type: S in atom 8(H ) : 0.47452
Shell 61 Type: S in atom 8(H ) : 0.24375
Shell 62 Type: P in atom 8(H ) : 0.00387
Shell 63 Type: P in atom 8(H ) : 0.00271
Shell 64 Type: D in atom 8(H ) : 0.00061
Shell 65 Type: S in atom 9(B ) : 1.96353
Shell 66 Type: S in atom 9(B ) : 0.68455
Shell 67 Type: S in atom 9(B ) : 0.15781
Shell 68 Type: S in atom 9(B ) : 0.21235
Shell 69 Type: P in atom 9(B ) : 0.69826
Shell 70 Type: P in atom 9(B ) : 0.91768
Shell 71 Type: P in atom 9(B ) : 0.16814
Shell 72 Type: D in atom 9(B ) : 0.06719
Shell 73 Type: D in atom 9(B ) : 0.10984
Shell 74 Type: F in atom 9(B ) : 0.02175
Shell 75 Type: S in atom 10(H ) : 0.27452
Shell 76 Type: S in atom 10(H ) : 0.47532
Shell 77 Type: S in atom 10(H ) : 0.26307
Shell 78 Type: P in atom 10(H ) : 0.00379
Shell 79 Type: P in atom 10(H ) : 0.00053
Shell 80 Type: D in atom 10(H ) : 0.00054
Shell 81 Type: S in atom 11(B ) : 1.96378
Shell 82 Type: S in atom 11(B ) : 0.64806
Shell 83 Type: S in atom 11(B ) : 0.15676
Shell 84 Type: S in atom 11(B ) : 0.19389
Shell 85 Type: P in atom 11(B ) : 0.70762
Shell 86 Type: P in atom 11(B ) : 0.82698
Shell 87 Type: P in atom 11(B ) : 0.08797
Shell 88 Type: D in atom 11(B ) : 0.08772
Shell 89 Type: D in atom 11(B ) : 0.16938
Shell 90 Type: F in atom 11(B ) : 0.03270
Shell 91 Type: S in atom 12(B ) : 1.96390
Shell 92 Type: S in atom 12(B ) : 0.64923
Shell 93 Type: S in atom 12(B ) : 0.15745
Shell 94 Type: S in atom 12(B ) : 0.20727
Shell 95 Type: P in atom 12(B ) : 0.70862
Shell 96 Type: P in atom 12(B ) : 0.82008
Shell 97 Type: P in atom 12(B ) : 0.06270
Shell 98 Type: D in atom 12(B ) : 0.08850
Shell 99 Type: D in atom 12(B ) : 0.16810
Shell 100 Type: F in atom 12(B ) : 0.03280
Shell 101 Type: S in atom 13(B ) : 1.96377
Shell 102 Type: S in atom 13(B ) : 0.64806
Shell 103 Type: S in atom 13(B ) : 0.15676
Shell 104 Type: S in atom 13(B ) : 0.19391
Shell 105 Type: P in atom 13(B ) : 0.70758
Shell 106 Type: P in atom 13(B ) : 0.82700
Shell 107 Type: P in atom 13(B ) : 0.08799
Shell 108 Type: D in atom 13(B ) : 0.08771
Shell 109 Type: D in atom 13(B ) : 0.16937
Shell 110 Type: F in atom 13(B ) : 0.03270
Shell 111 Type: S in atom 14(B ) : 1.96353
Shell 112 Type: S in atom 14(B ) : 0.68455
Shell 113 Type: S in atom 14(B ) : 0.15781
Shell 114 Type: S in atom 14(B ) : 0.21235
Shell 115 Type: P in atom 14(B ) : 0.69826
Shell 116 Type: P in atom 14(B ) : 0.91767
Shell 117 Type: P in atom 14(B ) : 0.16815
Shell 118 Type: D in atom 14(B ) : 0.06719
Shell 119 Type: D in atom 14(B ) : 0.10984
Shell 120 Type: F in atom 14(B ) : 0.02175
Shell 121 Type: S in atom 15(H ) : 0.27452
Shell 122 Type: S in atom 15(H ) : 0.47532
Shell 123 Type: S in atom 15(H ) : 0.26307
Shell 124 Type: P in atom 15(H ) : 0.00379
Shell 125 Type: P in atom 15(H ) : 0.00053
Shell 126 Type: D in atom 15(H ) : 0.00054
Shell 127 Type: S in atom 16(N ) : 1.95634
Shell 128 Type: S in atom 16(N ) : 0.87039
Shell 129 Type: S in atom 16(N ) : 0.21599
Shell 130 Type: S in atom 16(N ) : 0.35636
Shell 131 Type: P in atom 16(N ) : 1.07937
Shell 132 Type: P in atom 16(N ) : 1.83445
Shell 133 Type: P in atom 16(N ) : 0.80924
Shell 134 Type: D in atom 16(N ) : 0.00354
Shell 135 Type: D in atom 16(N ) : 0.02305
Shell 136 Type: F in atom 16(N ) : 0.00203
Shell 137 Type: S in atom 17(H ) : 0.27473
Shell 138 Type: S in atom 17(H ) : 0.43270
Shell 139 Type: S in atom 17(H ) : 0.06761
Shell 140 Type: P in atom 17(H ) : 0.01560
Shell 141 Type: P in atom 17(H ) : 0.05091
Shell 142 Type: D in atom 17(H ) : 0.00537
Shell 143 Type: S in atom 18(N ) : 1.95573
Shell 144 Type: S in atom 18(N ) : 0.87350
Shell 145 Type: S in atom 18(N ) : 0.21494
Shell 146 Type: S in atom 18(N ) : 0.31788
Shell 147 Type: P in atom 18(N ) : 1.07224
Shell 148 Type: P in atom 18(N ) : 1.88734
Shell 149 Type: P in atom 18(N ) : 0.66866
Shell 150 Type: D in atom 18(N ) : 0.00302
Shell 151 Type: D in atom 18(N ) : 0.03206
Shell 152 Type: F in atom 18(N ) : 0.00230
Shell 153 Type: S in atom 19(N ) : 1.95575
Shell 154 Type: S in atom 19(N ) : 0.87365
Shell 155 Type: S in atom 19(N ) : 0.21499
Shell 156 Type: S in atom 19(N ) : 0.31743
Shell 157 Type: P in atom 19(N ) : 1.07256
Shell 158 Type: P in atom 19(N ) : 1.88719
Shell 159 Type: P in atom 19(N ) : 0.66643
Shell 160 Type: D in atom 19(N ) : 0.00303
Shell 161 Type: D in atom 19(N ) : 0.03196
Shell 162 Type: F in atom 19(N ) : 0.00228
Shell 163 Type: S in atom 20(N ) : 1.95573
Shell 164 Type: S in atom 20(N ) : 0.87350
Shell 165 Type: S in atom 20(N ) : 0.21494
Shell 166 Type: S in atom 20(N ) : 0.31791
Shell 167 Type: P in atom 20(N ) : 1.07223
Shell 168 Type: P in atom 20(N ) : 1.88733
Shell 169 Type: P in atom 20(N ) : 0.66869
Shell 170 Type: D in atom 20(N ) : 0.00302
Shell 171 Type: D in atom 20(N ) : 0.03207
Shell 172 Type: F in atom 20(N ) : 0.00230
Shell 173 Type: S in atom 21(N ) : 1.95634
Shell 174 Type: S in atom 21(N ) : 0.87039
Shell 175 Type: S in atom 21(N ) : 0.21599
Shell 176 Type: S in atom 21(N ) : 0.35635
Shell 177 Type: P in atom 21(N ) : 1.07937
Shell 178 Type: P in atom 21(N ) : 1.83445
Shell 179 Type: P in atom 21(N ) : 0.80923
Shell 180 Type: D in atom 21(N ) : 0.00354
Shell 181 Type: D in atom 21(N ) : 0.02305
Shell 182 Type: F in atom 21(N ) : 0.00203
Shell 183 Type: S in atom 22(H ) : 0.27473
Shell 184 Type: S in atom 22(H ) : 0.43269
Shell 185 Type: S in atom 22(H ) : 0.06760
Shell 186 Type: P in atom 22(H ) : 0.01560
Shell 187 Type: P in atom 22(H ) : 0.05091
Shell 188 Type: D in atom 22(H ) : 0.00537
Shell 189 Type: S in atom 23(N ) : 1.95635
Shell 190 Type: S in atom 23(N ) : 0.86832
Shell 191 Type: S in atom 23(N ) : 0.21512
Shell 192 Type: S in atom 23(N ) : 0.38039
Shell 193 Type: P in atom 23(N ) : 1.08100
Shell 194 Type: P in atom 23(N ) : 1.83831
Shell 195 Type: P in atom 23(N ) : 0.80915
Shell 196 Type: D in atom 23(N ) : 0.00345
Shell 197 Type: D in atom 23(N ) : 0.02226
Shell 198 Type: F in atom 23(N ) : 0.00204