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c2_phenanthreneBN
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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: 19:50:42 )
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: 94.0000 47.0000 47.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 24, Basis functions: 560, GTFs: 898
Total energy: -564.125436309685 Hartree, Virial ratio: 2.00699617
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_phenanthreneBN
Loaded pvtz_phenanthreneBN.fchk successfully!
Formula: H10 B7 N7
Molecule weight: 183.80353 Da
Point group: C1
"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 1.96369
2 S 1(B ) 2 0.68787
3 S 1(B ) 3 0.15974
4 S 1(B ) 4 0.21329
5 X 1(B ) 5 0.28701
6 Y 1(B ) 5 0.30024
7 Z 1(B ) 5 0.10454
8 X 1(B ) 6 0.33061
9 Y 1(B ) 6 0.39940
10 Z 1(B ) 6 0.19403
11 X 1(B ) 7 0.02872
12 Y 1(B ) 7 0.04077
13 Z 1(B ) 7 0.09400
14 D 0 1(B ) 8 0.00643
15 D+1 1(B ) 8 0.00984
16 D-1 1(B ) 8 0.00615
17 D+2 1(B ) 8 0.02147
18 D-2 1(B ) 8 0.02348
19 D 0 1(B ) 9 0.00293
20 D+1 1(B ) 9 0.02829
21 D-1 1(B ) 9 0.01266
22 D+2 1(B ) 9 0.03262
23 D-2 1(B ) 9 0.04034
24 F 0 1(B ) 10 0.00334
25 F+1 1(B ) 10 0.00104
26 F-1 1(B ) 10 0.00117
27 F+2 1(B ) 10 0.00351
28 F-2 1(B ) 10 0.00183
29 F+3 1(B ) 10 0.00500
30 F-3 1(B ) 10 0.00673
31 S 2(H ) 11 0.27517
32 S 2(H ) 12 0.47508
33 S 2(H ) 13 0.24988
34 X 2(H ) 14 0.00104
35 Y 2(H ) 14 0.00257
36 Z 2(H ) 14 0.00024
37 X 2(H ) 15 0.00180
38 Y 2(H ) 15 -0.00137
39 Z 2(H ) 15 0.00197
40 D 0 2(H ) 16 -0.00001
41 D+1 2(H ) 16 0.00006
42 D-1 2(H ) 16 0.00015
43 D+2 2(H ) 16 0.00035
44 D-2 2(H ) 16 0.00005
45 S 3(B ) 17 1.96379
46 S 3(B ) 18 0.68883
47 S 3(B ) 19 0.16006
48 S 3(B ) 20 0.22581
49 X 3(B ) 21 0.29289
50 Y 3(B ) 21 0.29624
51 Z 3(B ) 21 0.10385
52 X 3(B ) 22 0.33023
53 Y 3(B ) 22 0.39880
54 Z 3(B ) 22 0.19421
55 X 3(B ) 23 0.01225
56 Y 3(B ) 23 0.04674
57 Z 3(B ) 23 0.09380
58 D 0 3(B ) 24 0.00644
59 D+1 3(B ) 24 0.01131
60 D-1 3(B ) 24 0.00524
61 D+2 3(B ) 24 0.02325
62 D-2 3(B ) 24 0.02194
63 D 0 3(B ) 25 0.00281
64 D+1 3(B ) 25 0.02625
65 D-1 3(B ) 25 0.01582
66 D+2 3(B ) 25 0.02829
67 D-2 3(B ) 25 0.04442
68 F 0 3(B ) 26 0.00345
69 F+1 3(B ) 26 0.00101
70 F-1 3(B ) 26 0.00116
71 F+2 3(B ) 26 0.00338
72 F-2 3(B ) 26 0.00199
73 F+3 3(B ) 26 0.00492
74 F-3 3(B ) 26 0.00695
75 S 4(H ) 27 0.27514
76 S 4(H ) 28 0.47593
77 S 4(H ) 29 0.25442
78 X 4(H ) 30 0.00103
79 Y 4(H ) 30 0.00258
80 Z 4(H ) 30 0.00023
81 X 4(H ) 31 0.00201
82 Y 4(H ) 31 -0.00138
83 Z 4(H ) 31 0.00208
84 D 0 4(H ) 32 -0.00001
85 D+1 4(H ) 32 0.00006
86 D-1 4(H ) 32 0.00015
87 D+2 4(H ) 32 0.00034
88 D-2 4(H ) 32 0.00007
89 S 5(B ) 33 1.96378
90 S 5(B ) 34 0.64798
91 S 5(B ) 35 0.15680
92 S 5(B ) 36 0.19218
93 X 5(B ) 37 0.28939
94 Y 5(B ) 37 0.28791
95 Z 5(B ) 37 0.12958
96 X 5(B ) 38 0.29194
97 Y 5(B ) 38 0.29668
98 Z 5(B ) 38 0.24058
99 X 5(B ) 39 -0.02299
100 Y 5(B ) 39 0.00017
101 Z 5(B ) 39 0.10404
102 D 0 5(B ) 40 0.00758
103 D+1 5(B ) 40 0.01330
104 D-1 5(B ) 40 0.01222
105 D+2 5(B ) 40 0.02738
106 D-2 5(B ) 40 0.02691
107 D 0 5(B ) 41 0.00212
108 D+1 5(B ) 41 0.02786
109 D-1 5(B ) 41 0.03285
110 D+2 5(B ) 41 0.04401
111 D-2 5(B ) 41 0.06179
112 F 0 5(B ) 42 0.00513
113 F+1 5(B ) 42 0.00116
114 F-1 5(B ) 42 0.00117
115 F+2 5(B ) 42 0.00367
116 F-2 5(B ) 42 0.00394
117 F+3 5(B ) 42 0.00563
118 F-3 5(B ) 42 0.01201
119 S 6(B ) 43 1.96354
120 S 6(B ) 44 0.68476
121 S 6(B ) 45 0.15781
122 S 6(B ) 46 0.21533
123 X 6(B ) 47 0.30206
124 Y 6(B ) 47 0.28787
125 Z 6(B ) 47 0.10960
126 X 6(B ) 48 0.42312
127 Y 6(B ) 48 0.29734
128 Z 6(B ) 48 0.19914
129 X 6(B ) 49 0.05346
130 Y 6(B ) 49 0.01616
131 Z 6(B ) 49 0.09845
132 D 0 6(B ) 50 0.00663
133 D+1 6(B ) 50 0.00402
134 D-1 6(B ) 50 0.01299
135 D+2 6(B ) 50 0.02167
136 D-2 6(B ) 50 0.02202
137 D 0 6(B ) 51 0.00280
138 D+1 6(B ) 51 0.00735
139 D-1 6(B ) 51 0.03245
140 D+2 6(B ) 51 0.04410
141 D-2 6(B ) 51 0.02352
142 F 0 6(B ) 52 0.00349
143 F+1 6(B ) 52 0.00123
144 F-1 6(B ) 52 0.00093
145 F+2 6(B ) 52 0.00083
146 F-2 6(B ) 52 0.00451
147 F+3 6(B ) 52 0.00484
148 F-3 6(B ) 52 0.00601
149 S 7(H ) 53 0.27444
150 S 7(H ) 54 0.47426
151 S 7(H ) 55 0.26164
152 X 7(H ) 56 0.00322
153 Y 7(H ) 56 0.00033
154 Z 7(H ) 56 0.00024
155 X 7(H ) 57 -0.00389
156 Y 7(H ) 57 0.00256
157 Z 7(H ) 57 0.00183
158 D 0 7(H ) 58 -0.00001
159 D+1 7(H ) 58 0.00019
160 D-1 7(H ) 58 0.00002
161 D+2 7(H ) 58 -0.00016
162 D-2 7(H ) 58 0.00049
163 S 8(B ) 59 1.96376
164 S 8(B ) 60 0.68385
165 S 8(B ) 61 0.15894
166 S 8(B ) 62 0.21678
167 X 8(B ) 63 0.29156
168 Y 8(B ) 63 0.29475
169 Z 8(B ) 63 0.10772
170 X 8(B ) 64 0.33202
171 Y 8(B ) 64 0.39927
172 Z 8(B ) 64 0.20041
173 X 8(B ) 65 0.02393
174 Y 8(B ) 65 0.04002
175 Z 8(B ) 65 0.09560
176 D 0 8(B ) 66 0.00642
177 D+1 8(B ) 66 0.01104
178 D-1 8(B ) 66 0.00532
179 D+2 8(B ) 66 0.02316
180 D-2 8(B ) 66 0.02187
181 D 0 8(B ) 67 0.00320
182 D+1 8(B ) 67 0.02644
183 D-1 8(B ) 67 0.01567
184 D+2 8(B ) 67 0.03050
185 D-2 8(B ) 67 0.04405
186 F 0 8(B ) 68 0.00345
187 F+1 8(B ) 68 0.00111
188 F-1 8(B ) 68 0.00122
189 F+2 8(B ) 68 0.00327
190 F-2 8(B ) 68 0.00214
191 F+3 8(B ) 68 0.00475
192 F-3 8(B ) 68 0.00730
193 S 9(H ) 69 0.27652
194 S 9(H ) 70 0.48739
195 S 9(H ) 71 0.27332
196 X 9(H ) 72 0.00097
197 Y 9(H ) 72 0.00260
198 Z 9(H ) 72 0.00024
199 X 9(H ) 73 0.00203
200 Y 9(H ) 73 -0.00121
201 Z 9(H ) 73 0.00224
202 D 0 9(H ) 74 0.00002
203 D+1 9(H ) 74 0.00006
204 D-1 9(H ) 74 0.00016
205 D+2 9(H ) 74 0.00029
206 D-2 9(H ) 74 0.00010
207 S 10(B ) 75 1.96396
208 S 10(B ) 76 0.64824
209 S 10(B ) 77 0.15776
210 S 10(B ) 78 0.18305
211 X 10(B ) 79 0.28416
212 Y 10(B ) 79 0.28811
213 Z 10(B ) 79 0.12506
214 X 10(B ) 80 0.29751
215 Y 10(B ) 80 0.29821
216 Z 10(B ) 80 0.24049
217 X 10(B ) 81 -0.02821
218 Y 10(B ) 81 -0.02711
219 Z 10(B ) 81 0.09575
220 D 0 10(B ) 82 0.00739
221 D+1 10(B ) 82 0.01230
222 D-1 10(B ) 82 0.01174
223 D+2 10(B ) 82 0.02620
224 D-2 10(B ) 82 0.02835
225 D 0 10(B ) 83 0.00281
226 D+1 10(B ) 83 0.03197
227 D-1 10(B ) 83 0.03068
228 D+2 10(B ) 83 0.05236
229 D-2 10(B ) 83 0.05807
230 F 0 10(B ) 84 0.00496
231 F+1 10(B ) 84 0.00120
232 F-1 10(B ) 84 0.00114
233 F+2 10(B ) 84 0.00374
234 F-2 10(B ) 84 0.00404
235 F+3 10(B ) 84 0.00570
236 F-3 10(B ) 84 0.01300
237 S 11(B ) 85 1.96355
238 S 11(B ) 86 0.68493
239 S 11(B ) 87 0.15788
240 S 11(B ) 88 0.21689
241 X 11(B ) 89 0.29274
242 Y 11(B ) 89 0.29693
243 Z 11(B ) 89 0.10935
244 X 11(B ) 90 0.33364
245 Y 11(B ) 90 0.38516
246 Z 11(B ) 90 0.19870
247 X 11(B ) 91 0.02977
248 Y 11(B ) 91 0.03980
249 Z 11(B ) 91 0.10019
250 D 0 11(B ) 92 0.00659
251 D+1 11(B ) 92 0.01067
252 D-1 11(B ) 92 0.00621
253 D+2 11(B ) 92 0.02185
254 D-2 11(B ) 92 0.02197
255 D 0 11(B ) 93 0.00283
256 D+1 11(B ) 93 0.02634
257 D-1 11(B ) 93 0.01338
258 D+2 11(B ) 93 0.02938
259 D-2 11(B ) 93 0.03882
260 F 0 11(B ) 94 0.00346
261 F+1 11(B ) 94 0.00100
262 F-1 11(B ) 94 0.00113
263 F+2 11(B ) 94 0.00370
264 F-2 11(B ) 94 0.00160
265 F+3 11(B ) 94 0.00491
266 F-3 11(B ) 94 0.00598
267 S 12(H ) 95 0.27452
268 S 12(H ) 96 0.47588
269 S 12(H ) 97 0.26165
270 X 12(H ) 98 0.00110
271 Y 12(H ) 98 0.00245
272 Z 12(H ) 98 0.00024
273 X 12(H ) 99 0.00096
274 Y 12(H ) 99 -0.00218
275 Z 12(H ) 99 0.00190
276 D 0 12(H ) 100 -0.00001
277 D+1 12(H ) 100 0.00007
278 D-1 12(H ) 100 0.00014
279 D+2 12(H ) 100 0.00035
280 D-2 12(H ) 100 -0.00001
281 S 13(N ) 101 1.95635
282 S 13(N ) 102 0.87053
283 S 13(N ) 103 0.21602
284 S 13(N ) 104 0.35943
285 X 13(N ) 105 0.33951
286 Y 13(N ) 105 0.37501
287 Z 13(N ) 105 0.36509
288 X 13(N ) 106 0.56010
289 Y 13(N ) 106 0.63425
290 Z 13(N ) 106 0.63925
291 X 13(N ) 107 0.17865
292 Y 13(N ) 107 0.14408
293 Z 13(N ) 107 0.48619
294 D 0 13(N ) 108 0.00051
295 D+1 13(N ) 108 0.00006
296 D-1 13(N ) 108 0.00013
297 D+2 13(N ) 108 0.00189
298 D-2 13(N ) 108 0.00096
299 D 0 13(N ) 109 0.00175
300 D+1 13(N ) 109 0.00186
301 D-1 13(N ) 109 0.00247
302 D+2 13(N ) 109 0.01324
303 D-2 13(N ) 109 0.00409
304 F 0 13(N ) 110 0.00045
305 F+1 13(N ) 110 0.00029
306 F-1 13(N ) 110 0.00030
307 F+2 13(N ) 110 0.00006
308 F-2 13(N ) 110 0.00011
309 F+3 13(N ) 110 0.00027
310 F-3 13(N ) 110 0.00057
311 S 14(H ) 111 0.27479
312 S 14(H ) 112 0.43348
313 S 14(H ) 113 0.06870
314 X 14(H ) 114 0.01054
315 Y 14(H ) 114 0.00213
316 Z 14(H ) 114 0.00293
317 X 14(H ) 115 0.00997
318 Y 14(H ) 115 0.01659
319 Z 14(H ) 115 0.02430
320 D 0 14(H ) 116 0.00040
321 D+1 14(H ) 116 0.00205
322 D-1 14(H ) 116 0.00000
323 D+2 14(H ) 116 0.00134
324 D-2 14(H ) 116 0.00157
325 S 15(N ) 117 1.95572
326 S 15(N ) 118 0.87337
327 S 15(N ) 119 0.21485
328 S 15(N ) 120 0.32299
329 X 15(N ) 121 0.36551
330 Y 15(N ) 121 0.36386
331 Z 15(N ) 121 0.34254
332 X 15(N ) 122 0.63599
333 Y 15(N ) 122 0.63163
334 Z 15(N ) 122 0.61990
335 X 15(N ) 123 0.11633
336 Y 15(N ) 123 0.11982
337 Z 15(N ) 123 0.43633
338 D 0 15(N ) 124 0.00036
339 D+1 15(N ) 124 0.00015
340 D-1 15(N ) 124 0.00014
341 D+2 15(N ) 124 0.00113
342 D-2 15(N ) 124 0.00123
343 D 0 15(N ) 125 0.00148
344 D+1 15(N ) 125 0.00336
345 D-1 15(N ) 125 0.00308
346 D+2 15(N ) 125 0.01228
347 D-2 15(N ) 125 0.01213
348 F 0 15(N ) 126 0.00051
349 F+1 15(N ) 126 0.00030
350 F-1 15(N ) 126 0.00030
351 F+2 15(N ) 126 0.00009
352 F-2 15(N ) 126 0.00011
353 F+3 15(N ) 126 0.00027
354 F-3 15(N ) 126 0.00074
355 S 16(N ) 127 1.95636
356 S 16(N ) 128 0.86860
357 S 16(N ) 129 0.21522
358 S 16(N ) 130 0.37941
359 X 16(N ) 131 0.36628
360 Y 16(N ) 131 0.34337
361 Z 16(N ) 131 0.37233
362 X 16(N ) 132 0.61561
363 Y 16(N ) 132 0.57233
364 Z 16(N ) 132 0.64937
365 X 16(N ) 133 0.13890
366 Y 16(N ) 133 0.16523
367 Z 16(N ) 133 0.49080
368 D 0 16(N ) 134 0.00051
369 D+1 16(N ) 134 0.00014
370 D-1 16(N ) 134 0.00009
371 D+2 16(N ) 134 0.00107
372 D-2 16(N ) 134 0.00167
373 D 0 16(N ) 135 0.00201
374 D+1 16(N ) 135 0.00256
375 D-1 16(N ) 135 0.00182
376 D+2 16(N ) 135 0.00519
377 D-2 16(N ) 135 0.01064
378 F 0 16(N ) 136 0.00045
379 F+1 16(N ) 136 0.00030
380 F-1 16(N ) 136 0.00030
381 F+2 16(N ) 136 0.00009
382 F-2 16(N ) 136 0.00009
383 F+3 16(N ) 136 0.00026
384 F-3 16(N ) 136 0.00053
385 S 17(H ) 137 0.27448
386 S 17(H ) 138 0.44130
387 S 17(H ) 139 0.07985
388 X 17(H ) 140 0.00408
389 Y 17(H ) 140 0.00852
390 Z 17(H ) 140 0.00298
391 X 17(H ) 141 0.01462
392 Y 17(H ) 141 0.01222
393 Z 17(H ) 141 0.02541
394 D 0 17(H ) 142 0.00043
395 D+1 17(H ) 142 0.00053
396 D-1 17(H ) 142 0.00162
397 D+2 17(H ) 142 0.00157
398 D-2 17(H ) 142 0.00134
399 S 18(N ) 143 1.95635
400 S 18(N ) 144 0.86854
401 S 18(N ) 145 0.21518
402 S 18(N ) 146 0.37977
403 X 18(N ) 147 0.36176
404 Y 18(N ) 147 0.34685
405 Z 18(N ) 147 0.37259
406 X 18(N ) 148 0.61421
407 Y 18(N ) 148 0.57464
408 Z 18(N ) 148 0.64933
409 X 18(N ) 149 0.16207
410 Y 18(N ) 149 0.14912
411 Z 18(N ) 149 0.49079
412 D 0 18(N ) 150 0.00051
413 D+1 18(N ) 150 0.00014
414 D-1 18(N ) 150 0.00009
415 D+2 18(N ) 150 0.00121
416 D-2 18(N ) 150 0.00151
417 D 0 18(N ) 151 0.00198
418 D+1 18(N ) 151 0.00249
419 D-1 18(N ) 151 0.00230
420 D+2 18(N ) 151 0.00702
421 D-2 18(N ) 151 0.00867
422 F 0 18(N ) 152 0.00045
423 F+1 18(N ) 152 0.00031
424 F-1 18(N ) 152 0.00030
425 F+2 18(N ) 152 0.00011
426 F-2 18(N ) 152 0.00008
427 F+3 18(N ) 152 0.00026
428 F-3 18(N ) 152 0.00053
429 S 19(H ) 153 0.27437
430 S 19(H ) 154 0.44039
431 S 19(H ) 155 0.07886
432 X 19(H ) 156 0.00422
433 Y 19(H ) 156 0.00838
434 Z 19(H ) 156 0.00297
435 X 19(H ) 157 0.01550
436 Y 19(H ) 157 0.01119
437 Z 19(H ) 157 0.02541
438 D 0 19(H ) 158 0.00043
439 D+1 19(H ) 158 0.00051
440 D-1 19(H ) 158 0.00162
441 D+2 19(H ) 158 0.00148
442 D-2 19(H ) 158 0.00142
443 S 20(N ) 159 1.95635
444 S 20(N ) 160 0.87029
445 S 20(N ) 161 0.21601
446 S 20(N ) 162 0.35242
447 X 20(N ) 163 0.36545
448 Y 20(N ) 163 0.34822
449 Z 20(N ) 163 0.36589
450 X 20(N ) 164 0.61333
451 Y 20(N ) 164 0.58004
452 Z 20(N ) 164 0.64041
453 X 20(N ) 165 0.15347
454 Y 20(N ) 165 0.16835
455 Z 20(N ) 165 0.48567
456 D 0 20(N ) 166 0.00051
457 D+1 20(N ) 166 0.00012
458 D-1 20(N ) 166 0.00009
459 D+2 20(N ) 166 0.00118
460 D-2 20(N ) 166 0.00167
461 D 0 20(N ) 167 0.00174
462 D+1 20(N ) 167 0.00216
463 D-1 20(N ) 167 0.00218
464 D+2 20(N ) 167 0.00641
465 D-2 20(N ) 167 0.01065
466 F 0 20(N ) 168 0.00045
467 F+1 20(N ) 168 0.00029
468 F-1 20(N ) 168 0.00029
469 F+2 20(N ) 168 0.00010
470 F-2 20(N ) 168 0.00007
471 F+3 20(N ) 168 0.00026
472 F-3 20(N ) 168 0.00057
473 S 21(H ) 169 0.27470
474 S 21(H ) 170 0.43319
475 S 21(H ) 171 0.06904
476 X 21(H ) 172 0.00423
477 Y 21(H ) 172 0.00845
478 Z 21(H ) 172 0.00293
479 X 21(H ) 173 0.01458
480 Y 21(H ) 173 0.01210
481 Z 21(H ) 173 0.02447
482 D 0 21(H ) 174 0.00041
483 D+1 21(H ) 174 0.00052
484 D-1 21(H ) 174 0.00155
485 D+2 21(H ) 174 0.00152
486 D-2 21(H ) 174 0.00138
487 S 22(N ) 175 1.95570
488 S 22(N ) 176 0.87076
489 S 22(N ) 177 0.21398
490 S 22(N ) 178 0.33786
491 X 22(N ) 179 0.36032
492 Y 22(N ) 179 0.36281
493 Z 22(N ) 179 0.34912
494 X 22(N ) 180 0.63196
495 Y 22(N ) 180 0.63103
496 Z 22(N ) 180 0.62856
497 X 22(N ) 181 0.10638
498 Y 22(N ) 181 0.10070
499 Z 22(N ) 181 0.43974
500 D 0 22(N ) 182 0.00036
501 D+1 22(N ) 182 0.00017
502 D-1 22(N ) 182 0.00015
503 D+2 22(N ) 182 0.00109
504 D-2 22(N ) 182 0.00114
505 D 0 22(N ) 183 0.00164
506 D+1 22(N ) 183 0.00347
507 D-1 22(N ) 183 0.00335
508 D+2 22(N ) 183 0.01265
509 D-2 22(N ) 183 0.00993
510 F 0 22(N ) 184 0.00052
511 F+1 22(N ) 184 0.00031
512 F-1 22(N ) 184 0.00030
513 F+2 22(N ) 184 0.00009
514 F-2 22(N ) 184 0.00012
515 F+3 22(N ) 184 0.00027
516 F-3 22(N ) 184 0.00066
517 S 23(N ) 185 1.95639
518 S 23(N ) 186 0.86892
519 S 23(N ) 187 0.21519
520 S 23(N ) 188 0.38760
521 X 23(N ) 189 0.36606
522 Y 23(N ) 189 0.34666
523 Z 23(N ) 189 0.36920
524 X 23(N ) 190 0.61932
525 Y 23(N ) 190 0.57521
526 Z 23(N ) 190 0.64533
527 X 23(N ) 191 0.14211
528 Y 23(N ) 191 0.17111
529 Z 23(N ) 191 0.48969
530 D 0 23(N ) 192 0.00051
531 D+1 23(N ) 192 0.00014
532 D-1 23(N ) 192 0.00008
533 D+2 23(N ) 192 0.00110
534 D-2 23(N ) 192 0.00161
535 D 0 23(N ) 193 0.00215
536 D+1 23(N ) 193 0.00302
537 D-1 23(N ) 193 0.00181
538 D+2 23(N ) 193 0.00602
539 D-2 23(N ) 193 0.01015
540 F 0 23(N ) 194 0.00045
541 F+1 23(N ) 194 0.00031
542 F-1 23(N ) 194 0.00029
543 F+2 23(N ) 194 0.00009
544 F-2 23(N ) 194 0.00009
545 F+3 23(N ) 194 0.00027
546 F-3 23(N ) 194 0.00054
547 S 24(H ) 195 0.27352
548 S 24(H ) 196 0.43024
549 S 24(H ) 197 0.06680
550 X 24(H ) 198 0.00423
551 Y 24(H ) 198 0.00879
552 Z 24(H ) 198 0.00298
553 X 24(H ) 199 0.01821
554 Y 24(H ) 199 0.01081
555 Z 24(H ) 199 0.02367
556 D 0 24(H ) 200 0.00042
557 D+1 24(H ) 200 0.00050
558 D-1 24(H ) 200 0.00156
559 D+2 24(H ) 200 0.00161
560 D-2 24(H ) 200 0.00135
Population of shells of basis functions:
Shell 1 Type: S in atom 1(B ) : 1.96369
Shell 2 Type: S in atom 1(B ) : 0.68787
Shell 3 Type: S in atom 1(B ) : 0.15974
Shell 4 Type: S in atom 1(B ) : 0.21329
Shell 5 Type: P in atom 1(B ) : 0.69179
Shell 6 Type: P in atom 1(B ) : 0.92404
Shell 7 Type: P in atom 1(B ) : 0.16349
Shell 8 Type: D in atom 1(B ) : 0.06737
Shell 9 Type: D in atom 1(B ) : 0.11685
Shell 10 Type: F in atom 1(B ) : 0.02262
Shell 11 Type: S in atom 2(H ) : 0.27517
Shell 12 Type: S in atom 2(H ) : 0.47508
Shell 13 Type: S in atom 2(H ) : 0.24988
Shell 14 Type: P in atom 2(H ) : 0.00386
Shell 15 Type: P in atom 2(H ) : 0.00240
Shell 16 Type: D in atom 2(H ) : 0.00061
Shell 17 Type: S in atom 3(B ) : 1.96379
Shell 18 Type: S in atom 3(B ) : 0.68883
Shell 19 Type: S in atom 3(B ) : 0.16006
Shell 20 Type: S in atom 3(B ) : 0.22581
Shell 21 Type: P in atom 3(B ) : 0.69298
Shell 22 Type: P in atom 3(B ) : 0.92324
Shell 23 Type: P in atom 3(B ) : 0.15279
Shell 24 Type: D in atom 3(B ) : 0.06819
Shell 25 Type: D in atom 3(B ) : 0.11760
Shell 26 Type: F in atom 3(B ) : 0.02285
Shell 27 Type: S in atom 4(H ) : 0.27514
Shell 28 Type: S in atom 4(H ) : 0.47593
Shell 29 Type: S in atom 4(H ) : 0.25442
Shell 30 Type: P in atom 4(H ) : 0.00384
Shell 31 Type: P in atom 4(H ) : 0.00271
Shell 32 Type: D in atom 4(H ) : 0.00060
Shell 33 Type: S in atom 5(B ) : 1.96378
Shell 34 Type: S in atom 5(B ) : 0.64798
Shell 35 Type: S in atom 5(B ) : 0.15680
Shell 36 Type: S in atom 5(B ) : 0.19218
Shell 37 Type: P in atom 5(B ) : 0.70688
Shell 38 Type: P in atom 5(B ) : 0.82920
Shell 39 Type: P in atom 5(B ) : 0.08122
Shell 40 Type: D in atom 5(B ) : 0.08740
Shell 41 Type: D in atom 5(B ) : 0.16862
Shell 42 Type: F in atom 5(B ) : 0.03271
Shell 43 Type: S in atom 6(B ) : 1.96354
Shell 44 Type: S in atom 6(B ) : 0.68476
Shell 45 Type: S in atom 6(B ) : 0.15781
Shell 46 Type: S in atom 6(B ) : 0.21533
Shell 47 Type: P in atom 6(B ) : 0.69953
Shell 48 Type: P in atom 6(B ) : 0.91959
Shell 49 Type: P in atom 6(B ) : 0.16807
Shell 50 Type: D in atom 6(B ) : 0.06733
Shell 51 Type: D in atom 6(B ) : 0.11022
Shell 52 Type: F in atom 6(B ) : 0.02183
Shell 53 Type: S in atom 7(H ) : 0.27444
Shell 54 Type: S in atom 7(H ) : 0.47426
Shell 55 Type: S in atom 7(H ) : 0.26164
Shell 56 Type: P in atom 7(H ) : 0.00380
Shell 57 Type: P in atom 7(H ) : 0.00050
Shell 58 Type: D in atom 7(H ) : 0.00053
Shell 59 Type: S in atom 8(B ) : 1.96376
Shell 60 Type: S in atom 8(B ) : 0.68385
Shell 61 Type: S in atom 8(B ) : 0.15894
Shell 62 Type: S in atom 8(B ) : 0.21678
Shell 63 Type: P in atom 8(B ) : 0.69402
Shell 64 Type: P in atom 8(B ) : 0.93170
Shell 65 Type: P in atom 8(B ) : 0.15955
Shell 66 Type: D in atom 8(B ) : 0.06782
Shell 67 Type: D in atom 8(B ) : 0.11985
Shell 68 Type: F in atom 8(B ) : 0.02325
Shell 69 Type: S in atom 9(H ) : 0.27652
Shell 70 Type: S in atom 9(H ) : 0.48739
Shell 71 Type: S in atom 9(H ) : 0.27332
Shell 72 Type: P in atom 9(H ) : 0.00380
Shell 73 Type: P in atom 9(H ) : 0.00306
Shell 74 Type: D in atom 9(H ) : 0.00062
Shell 75 Type: S in atom 10(B ) : 1.96396
Shell 76 Type: S in atom 10(B ) : 0.64824
Shell 77 Type: S in atom 10(B ) : 0.15776
Shell 78 Type: S in atom 10(B ) : 0.18305
Shell 79 Type: P in atom 10(B ) : 0.69733
Shell 80 Type: P in atom 10(B ) : 0.83621
Shell 81 Type: P in atom 10(B ) : 0.04042
Shell 82 Type: D in atom 10(B ) : 0.08599
Shell 83 Type: D in atom 10(B ) : 0.17590
Shell 84 Type: F in atom 10(B ) : 0.03378
Shell 85 Type: S in atom 11(B ) : 1.96355
Shell 86 Type: S in atom 11(B ) : 0.68493
Shell 87 Type: S in atom 11(B ) : 0.15788
Shell 88 Type: S in atom 11(B ) : 0.21689
Shell 89 Type: P in atom 11(B ) : 0.69901
Shell 90 Type: P in atom 11(B ) : 0.91749
Shell 91 Type: P in atom 11(B ) : 0.16976
Shell 92 Type: D in atom 11(B ) : 0.06728
Shell 93 Type: D in atom 11(B ) : 0.11075
Shell 94 Type: F in atom 11(B ) : 0.02178
Shell 95 Type: S in atom 12(H ) : 0.27452
Shell 96 Type: S in atom 12(H ) : 0.47588
Shell 97 Type: S in atom 12(H ) : 0.26165
Shell 98 Type: P in atom 12(H ) : 0.00379
Shell 99 Type: P in atom 12(H ) : 0.00068
Shell 100 Type: D in atom 12(H ) : 0.00054
Shell 101 Type: S in atom 13(N ) : 1.95635
Shell 102 Type: S in atom 13(N ) : 0.87053
Shell 103 Type: S in atom 13(N ) : 0.21602
Shell 104 Type: S in atom 13(N ) : 0.35943
Shell 105 Type: P in atom 13(N ) : 1.07960
Shell 106 Type: P in atom 13(N ) : 1.83361
Shell 107 Type: P in atom 13(N ) : 0.80892
Shell 108 Type: D in atom 13(N ) : 0.00355
Shell 109 Type: D in atom 13(N ) : 0.02341
Shell 110 Type: F in atom 13(N ) : 0.00204
Shell 111 Type: S in atom 14(H ) : 0.27479
Shell 112 Type: S in atom 14(H ) : 0.43348
Shell 113 Type: S in atom 14(H ) : 0.06870
Shell 114 Type: P in atom 14(H ) : 0.01560
Shell 115 Type: P in atom 14(H ) : 0.05086
Shell 116 Type: D in atom 14(H ) : 0.00537
Shell 117 Type: S in atom 15(N ) : 1.95572
Shell 118 Type: S in atom 15(N ) : 0.87337
Shell 119 Type: S in atom 15(N ) : 0.21485
Shell 120 Type: S in atom 15(N ) : 0.32299
Shell 121 Type: P in atom 15(N ) : 1.07191
Shell 122 Type: P in atom 15(N ) : 1.88753
Shell 123 Type: P in atom 15(N ) : 0.67249
Shell 124 Type: D in atom 15(N ) : 0.00302
Shell 125 Type: D in atom 15(N ) : 0.03232
Shell 126 Type: F in atom 15(N ) : 0.00231
Shell 127 Type: S in atom 16(N ) : 1.95636
Shell 128 Type: S in atom 16(N ) : 0.86860
Shell 129 Type: S in atom 16(N ) : 0.21522
Shell 130 Type: S in atom 16(N ) : 0.37941
Shell 131 Type: P in atom 16(N ) : 1.08198
Shell 132 Type: P in atom 16(N ) : 1.83730
Shell 133 Type: P in atom 16(N ) : 0.79493
Shell 134 Type: D in atom 16(N ) : 0.00349
Shell 135 Type: D in atom 16(N ) : 0.02221
Shell 136 Type: F in atom 16(N ) : 0.00202
Shell 137 Type: S in atom 17(H ) : 0.27448
Shell 138 Type: S in atom 17(H ) : 0.44130
Shell 139 Type: S in atom 17(H ) : 0.07985
Shell 140 Type: P in atom 17(H ) : 0.01558
Shell 141 Type: P in atom 17(H ) : 0.05224
Shell 142 Type: D in atom 17(H ) : 0.00550
Shell 143 Type: S in atom 18(N ) : 1.95635
Shell 144 Type: S in atom 18(N ) : 0.86854
Shell 145 Type: S in atom 18(N ) : 0.21518
Shell 146 Type: S in atom 18(N ) : 0.37977
Shell 147 Type: P in atom 18(N ) : 1.08120
Shell 148 Type: P in atom 18(N ) : 1.83818
Shell 149 Type: P in atom 18(N ) : 0.80198
Shell 150 Type: D in atom 18(N ) : 0.00346
Shell 151 Type: D in atom 18(N ) : 0.02247
Shell 152 Type: F in atom 18(N ) : 0.00205
Shell 153 Type: S in atom 19(H ) : 0.27437
Shell 154 Type: S in atom 19(H ) : 0.44039
Shell 155 Type: S in atom 19(H ) : 0.07886
Shell 156 Type: P in atom 19(H ) : 0.01556
Shell 157 Type: P in atom 19(H ) : 0.05210
Shell 158 Type: D in atom 19(H ) : 0.00547
Shell 159 Type: S in atom 20(N ) : 1.95635
Shell 160 Type: S in atom 20(N ) : 0.87029
Shell 161 Type: S in atom 20(N ) : 0.21601
Shell 162 Type: S in atom 20(N ) : 0.35242
Shell 163 Type: P in atom 20(N ) : 1.07956
Shell 164 Type: P in atom 20(N ) : 1.83378
Shell 165 Type: P in atom 20(N ) : 0.80750
Shell 166 Type: D in atom 20(N ) : 0.00356
Shell 167 Type: D in atom 20(N ) : 0.02313
Shell 168 Type: F in atom 20(N ) : 0.00205
Shell 169 Type: S in atom 21(H ) : 0.27470
Shell 170 Type: S in atom 21(H ) : 0.43319
Shell 171 Type: S in atom 21(H ) : 0.06904
Shell 172 Type: P in atom 21(H ) : 0.01561
Shell 173 Type: P in atom 21(H ) : 0.05115
Shell 174 Type: D in atom 21(H ) : 0.00538
Shell 175 Type: S in atom 22(N ) : 1.95570
Shell 176 Type: S in atom 22(N ) : 0.87076
Shell 177 Type: S in atom 22(N ) : 0.21398
Shell 178 Type: S in atom 22(N ) : 0.33786
Shell 179 Type: P in atom 22(N ) : 1.07225
Shell 180 Type: P in atom 22(N ) : 1.89155
Shell 181 Type: P in atom 22(N ) : 0.64682
Shell 182 Type: D in atom 22(N ) : 0.00292
Shell 183 Type: D in atom 22(N ) : 0.03104
Shell 184 Type: F in atom 22(N ) : 0.00227
Shell 185 Type: S in atom 23(N ) : 1.95639
Shell 186 Type: S in atom 23(N ) : 0.86892
Shell 187 Type: S in atom 23(N ) : 0.21519
Shell 188 Type: S in atom 23(N ) : 0.38760
Shell 189 Type: P in atom 23(N ) : 1.08191
Shell 190 Type: P in atom 23(N ) : 1.83987
Shell 191 Type: P in atom 23(N ) : 0.80291
Shell 192 Type: D in atom 23(N ) : 0.00344
Shell 193 Type: D in atom 23(N ) : 0.02315
Shell 194 Type: F in atom 23(N ) : 0.00205
Shell 195 Type: S in atom 24(H ) : 0.27352
Shell 196 Type: S in atom 24(H ) : 0.43024
Shell 197 Type: S in atom 24(H ) : 0.06680
Shell 198 Type: P in atom 24(H ) : 0.01600
Shell 199 Type: P in atom 24(H ) : 0.05269
Shell 200 Type: D in atom 24(H ) : 0.00544
Population of each type of angular moment orbitals:
Atom 1(B ) s: 3.0246 p: 1.7793 d: 0.1842 f: 0.0226 g: 0.0000 h: 0.0000
Atom 2(H ) s: 1.0001 p: 0.0063 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 3(B ) s: 3.0385 p: 1.7690 d: 0.1858 f: 0.0229 g: 0.0000 h: 0.0000
Atom 4(H ) s: 1.0055 p: 0.0066 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 5(B ) s: 2.9607 p: 1.6173 d: 0.2560 f: 0.0327 g: 0.0000 h: 0.0000
Atom 6(B ) s: 3.0214 p: 1.7872 d: 0.1776 f: 0.0218 g: 0.0000 h: 0.0000
Atom 7(H ) s: 1.0103 p: 0.0043 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 8(B ) s: 3.0233 p: 1.7853 d: 0.1877 f: 0.0232 g: 0.0000 h: 0.0000
Atom 9(H ) s: 1.0372 p: 0.0069 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 10(B ) s: 2.9530 p: 1.5740 d: 0.2619 f: 0.0338 g: 0.0000 h: 0.0000
Atom 11(B ) s: 3.0232 p: 1.7863 d: 0.1780 f: 0.0218 g: 0.0000 h: 0.0000
Atom 12(H ) s: 1.0121 p: 0.0045 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 13(N ) s: 3.4023 p: 3.7221 d: 0.0270 f: 0.0020 g: 0.0000 h: 0.0000
Atom 14(H ) s: 0.7770 p: 0.0665 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 15(N ) s: 3.3669 p: 3.6319 d: 0.0353 f: 0.0023 g: 0.0000 h: 0.0000
Atom 16(N ) s: 3.4196 p: 3.7142 d: 0.0257 f: 0.0020 g: 0.0000 h: 0.0000
Atom 17(H ) s: 0.7956 p: 0.0678 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Atom 18(N ) s: 3.4198 p: 3.7214 d: 0.0259 f: 0.0020 g: 0.0000 h: 0.0000
Atom 19(H ) s: 0.7936 p: 0.0677 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Atom 20(N ) s: 3.3951 p: 3.7208 d: 0.0267 f: 0.0020 g: 0.0000 h: 0.0000
Atom 21(H ) s: 0.7769 p: 0.0668 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 22(N ) s: 3.3783 p: 3.6106 d: 0.0340 f: 0.0023 g: 0.0000 h: 0.0000
Atom 23(N ) s: 3.4281 p: 3.7247 d: 0.0266 f: 0.0021 g: 0.0000 h: 0.0000
Atom 24(H ) s: 0.7706 p: 0.0687 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 53.8340 p: 38.3100 d: 1.6624 f: 0.1936 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(B ) Population: 5.01076134 Net charge: -0.01076134
Atom 2(H ) Population: 1.00699573 Net charge: -0.00699573
Atom 3(B ) Population: 5.01614699 Net charge: -0.01614699
Atom 4(H ) Population: 1.01264739 Net charge: -0.01264739
Atom 5(B ) Population: 4.86676369 Net charge: 0.13323631
Atom 6(B ) Population: 5.00803077 Net charge: -0.00803077
Atom 7(H ) Population: 1.01517447 Net charge: -0.01517447
Atom 8(B ) Population: 5.01952566 Net charge: -0.01952566
Atom 9(H ) Population: 1.04471925 Net charge: -0.04471925
Atom 10(B ) Population: 4.82265696 Net charge: 0.17734304
Atom 11(B ) Population: 5.00932191 Net charge: -0.00932191
Atom 12(H ) Population: 1.01706225 Net charge: -0.01706225
Atom 13(N ) Population: 7.15346155 Net charge: -0.15346155
Atom 14(H ) Population: 0.84879666 Net charge: 0.15120334
Atom 15(N ) Population: 7.03650575 Net charge: -0.03650575
Atom 16(N ) Population: 7.16152283 Net charge: -0.16152283
Atom 17(H ) Population: 0.86895495 Net charge: 0.13104505
Atom 18(N ) Population: 7.16918766 Net charge: -0.16918766
Atom 19(H ) Population: 0.86674897 Net charge: 0.13325103
Atom 20(N ) Population: 7.14464502 Net charge: -0.14464502
Atom 21(H ) Population: 0.84906824 Net charge: 0.15093176
Atom 22(N ) Population: 7.02514687 Net charge: -0.02514687
Atom 23(N ) Population: 7.18145528 Net charge: -0.18145528
Atom 24(H ) Population: 0.84469988 Net charge: 0.15530012
Total net charge: -0.00000007
If outputting atom coordinates with charges to pvtz_phenanthreneBN.chg in current folder? (y/n)
---------- 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