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c2_anthraene
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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: 19:49:55 )
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: -539.711604759703 Hartree, Virial ratio: 2.00673532
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_anthraene
Loaded pvtz_anthraene.fchk successfully!
Formula: H10 C14
Molecule weight: 178.22971 Da
Point group: D2h
"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 1.95964
2 S 1(C ) 2 0.79448
3 S 1(C ) 3 0.18769
4 S 1(C ) 4 0.31123
5 X 1(C ) 5 0.32802
6 Y 1(C ) 5 0.32228
7 Z 1(C ) 5 0.23405
8 X 1(C ) 6 0.49815
9 Y 1(C ) 6 0.48532
10 Z 1(C ) 6 0.44320
11 X 1(C ) 7 0.11335
12 Y 1(C ) 7 0.08182
13 Z 1(C ) 7 0.28276
14 D 0 1(C ) 8 0.00208
15 D+1 1(C ) 8 0.00145
16 D-1 1(C ) 8 0.00208
17 D+2 1(C ) 8 0.00661
18 D-2 1(C ) 8 0.00676
19 D 0 1(C ) 9 0.00244
20 D+1 1(C ) 9 0.00858
21 D-1 1(C ) 9 0.01612
22 D+2 1(C ) 9 0.01511
23 D-2 1(C ) 9 0.01794
24 F 0 1(C ) 10 0.00136
25 F+1 1(C ) 10 0.00059
26 F-1 1(C ) 10 0.00069
27 F+2 1(C ) 10 0.00084
28 F-2 1(C ) 10 0.00065
29 F+3 1(C ) 10 0.00309
30 F-3 1(C ) 10 0.00165
31 S 2(C ) 11 1.96001
32 S 2(C ) 12 0.79711
33 S 2(C ) 13 0.18867
34 S 2(C ) 14 0.29030
35 X 2(C ) 15 0.33104
36 Y 2(C ) 15 0.31751
37 Z 2(C ) 15 0.23558
38 X 2(C ) 16 0.47414
39 Y 2(C ) 16 0.50575
40 Z 2(C ) 16 0.44484
41 X 2(C ) 17 0.06468
42 Y 2(C ) 17 0.13824
43 Z 2(C ) 17 0.28505
44 D 0 2(C ) 18 0.00207
45 D+1 2(C ) 18 0.00261
46 D-1 2(C ) 18 0.00081
47 D+2 2(C ) 18 0.00700
48 D-2 2(C ) 18 0.00630
49 D 0 2(C ) 19 0.00275
50 D+1 2(C ) 19 0.02162
51 D-1 2(C ) 19 0.00500
52 D+2 2(C ) 19 0.02060
53 D-2 2(C ) 19 0.00934
54 F 0 2(C ) 20 0.00134
55 F+1 2(C ) 20 0.00068
56 F-1 2(C ) 20 0.00060
57 F+2 2(C ) 20 0.00040
58 F-2 2(C ) 20 0.00098
59 F+3 2(C ) 20 0.00320
60 F-3 2(C ) 20 0.00168
61 S 3(C ) 21 1.95958
62 S 3(C ) 22 0.79296
63 S 3(C ) 23 0.18661
64 S 3(C ) 24 0.19872
65 X 3(C ) 25 0.32858
66 Y 3(C ) 25 0.31943
67 Z 3(C ) 25 0.23347
68 X 3(C ) 26 0.49279
69 Y 3(C ) 26 0.48959
70 Z 3(C ) 26 0.45744
71 X 3(C ) 27 0.05251
72 Y 3(C ) 27 0.05944
73 Z 3(C ) 27 0.22890
74 D 0 3(C ) 28 0.00218
75 D+1 3(C ) 28 0.00262
76 D-1 3(C ) 28 0.00199
77 D+2 3(C ) 28 0.00784
78 D-2 3(C ) 28 0.00752
79 D 0 3(C ) 29 0.00082
80 D+1 3(C ) 29 0.02209
81 D-1 3(C ) 29 0.01870
82 D+2 3(C ) 29 0.00987
83 D-2 3(C ) 29 0.01129
84 F 0 3(C ) 30 0.00176
85 F+1 3(C ) 30 0.00092
86 F-1 3(C ) 30 0.00083
87 F+2 3(C ) 30 0.00106
88 F-2 3(C ) 30 0.00090
89 F+3 3(C ) 30 0.00426
90 F-3 3(C ) 30 0.00200
91 S 4(C ) 31 1.95958
92 S 4(C ) 32 0.79296
93 S 4(C ) 33 0.18661
94 S 4(C ) 34 0.19872
95 X 4(C ) 35 0.32858
96 Y 4(C ) 35 0.31943
97 Z 4(C ) 35 0.23347
98 X 4(C ) 36 0.49279
99 Y 4(C ) 36 0.48959
100 Z 4(C ) 36 0.45744
101 X 4(C ) 37 0.05251
102 Y 4(C ) 37 0.05944
103 Z 4(C ) 37 0.22890
104 D 0 4(C ) 38 0.00218
105 D+1 4(C ) 38 0.00262
106 D-1 4(C ) 38 0.00199
107 D+2 4(C ) 38 0.00784
108 D-2 4(C ) 38 0.00752
109 D 0 4(C ) 39 0.00082
110 D+1 4(C ) 39 0.02209
111 D-1 4(C ) 39 0.01870
112 D+2 4(C ) 39 0.00987
113 D-2 4(C ) 39 0.01129
114 F 0 4(C ) 40 0.00176
115 F+1 4(C ) 40 0.00092
116 F-1 4(C ) 40 0.00083
117 F+2 4(C ) 40 0.00106
118 F-2 4(C ) 40 0.00090
119 F+3 4(C ) 40 0.00426
120 F-3 4(C ) 40 0.00200
121 S 5(C ) 41 1.96001
122 S 5(C ) 42 0.79711
123 S 5(C ) 43 0.18867
124 S 5(C ) 44 0.29030
125 X 5(C ) 45 0.33104
126 Y 5(C ) 45 0.31751
127 Z 5(C ) 45 0.23557
128 X 5(C ) 46 0.47414
129 Y 5(C ) 46 0.50575
130 Z 5(C ) 46 0.44484
131 X 5(C ) 47 0.06468
132 Y 5(C ) 47 0.13824
133 Z 5(C ) 47 0.28505
134 D 0 5(C ) 48 0.00207
135 D+1 5(C ) 48 0.00261
136 D-1 5(C ) 48 0.00081
137 D+2 5(C ) 48 0.00700
138 D-2 5(C ) 48 0.00630
139 D 0 5(C ) 49 0.00275
140 D+1 5(C ) 49 0.02162
141 D-1 5(C ) 49 0.00500
142 D+2 5(C ) 49 0.02060
143 D-2 5(C ) 49 0.00934
144 F 0 5(C ) 50 0.00134
145 F+1 5(C ) 50 0.00068
146 F-1 5(C ) 50 0.00060
147 F+2 5(C ) 50 0.00040
148 F-2 5(C ) 50 0.00098
149 F+3 5(C ) 50 0.00320
150 F-3 5(C ) 50 0.00168
151 S 6(C ) 51 1.95964
152 S 6(C ) 52 0.79448
153 S 6(C ) 53 0.18769
154 S 6(C ) 54 0.31123
155 X 6(C ) 55 0.32802
156 Y 6(C ) 55 0.32228
157 Z 6(C ) 55 0.23405
158 X 6(C ) 56 0.49815
159 Y 6(C ) 56 0.48532
160 Z 6(C ) 56 0.44320
161 X 6(C ) 57 0.11335
162 Y 6(C ) 57 0.08182
163 Z 6(C ) 57 0.28276
164 D 0 6(C ) 58 0.00208
165 D+1 6(C ) 58 0.00145
166 D-1 6(C ) 58 0.00208
167 D+2 6(C ) 58 0.00661
168 D-2 6(C ) 58 0.00676
169 D 0 6(C ) 59 0.00244
170 D+1 6(C ) 59 0.00858
171 D-1 6(C ) 59 0.01612
172 D+2 6(C ) 59 0.01511
173 D-2 6(C ) 59 0.01794
174 F 0 6(C ) 60 0.00136
175 F+1 6(C ) 60 0.00059
176 F-1 6(C ) 60 0.00069
177 F+2 6(C ) 60 0.00084
178 F-2 6(C ) 60 0.00065
179 F+3 6(C ) 60 0.00309
180 F-3 6(C ) 60 0.00165
181 S 7(C ) 61 1.96048
182 S 7(C ) 62 0.79963
183 S 7(C ) 63 0.18938
184 S 7(C ) 64 0.34835
185 X 7(C ) 65 0.33110
186 Y 7(C ) 65 0.31557
187 Z 7(C ) 65 0.23806
188 X 7(C ) 66 0.47679
189 Y 7(C ) 66 0.50595
190 Z 7(C ) 66 0.44819
191 X 7(C ) 67 0.05549
192 Y 7(C ) 67 0.14544
193 Z 7(C ) 67 0.29502
194 D 0 7(C ) 68 0.00205
195 D+1 7(C ) 68 0.00254
196 D-1 7(C ) 68 0.00073
197 D+2 7(C ) 68 0.00695
198 D-2 7(C ) 68 0.00624
199 D 0 7(C ) 69 0.00350
200 D+1 7(C ) 69 0.02349
201 D-1 7(C ) 69 0.00497
202 D+2 7(C ) 69 0.01756
203 D-2 7(C ) 69 0.01113
204 F 0 7(C ) 70 0.00131
205 F+1 7(C ) 70 0.00070
206 F-1 7(C ) 70 0.00059
207 F+2 7(C ) 70 0.00045
208 F-2 7(C ) 70 0.00089
209 F+3 7(C ) 70 0.00340
210 F-3 7(C ) 70 0.00171
211 S 8(C ) 71 1.96048
212 S 8(C ) 72 0.79963
213 S 8(C ) 73 0.18938
214 S 8(C ) 74 0.34835
215 X 8(C ) 75 0.33110
216 Y 8(C ) 75 0.31557
217 Z 8(C ) 75 0.23806
218 X 8(C ) 76 0.47679
219 Y 8(C ) 76 0.50595
220 Z 8(C ) 76 0.44819
221 X 8(C ) 77 0.05549
222 Y 8(C ) 77 0.14544
223 Z 8(C ) 77 0.29502
224 D 0 8(C ) 78 0.00205
225 D+1 8(C ) 78 0.00254
226 D-1 8(C ) 78 0.00073
227 D+2 8(C ) 78 0.00695
228 D-2 8(C ) 78 0.00624
229 D 0 8(C ) 79 0.00350
230 D+1 8(C ) 79 0.02349
231 D-1 8(C ) 79 0.00497
232 D+2 8(C ) 79 0.01756
233 D-2 8(C ) 79 0.01113
234 F 0 8(C ) 80 0.00131
235 F+1 8(C ) 80 0.00070
236 F-1 8(C ) 80 0.00059
237 F+2 8(C ) 80 0.00045
238 F-2 8(C ) 80 0.00089
239 F+3 8(C ) 80 0.00340
240 F-3 8(C ) 80 0.00171
241 S 9(C ) 81 1.95958
242 S 9(C ) 82 0.79296
243 S 9(C ) 83 0.18661
244 S 9(C ) 84 0.19872
245 X 9(C ) 85 0.32858
246 Y 9(C ) 85 0.31943
247 Z 9(C ) 85 0.23347
248 X 9(C ) 86 0.49279
249 Y 9(C ) 86 0.48959
250 Z 9(C ) 86 0.45744
251 X 9(C ) 87 0.05251
252 Y 9(C ) 87 0.05944
253 Z 9(C ) 87 0.22890
254 D 0 9(C ) 88 0.00218
255 D+1 9(C ) 88 0.00262
256 D-1 9(C ) 88 0.00199
257 D+2 9(C ) 88 0.00784
258 D-2 9(C ) 88 0.00752
259 D 0 9(C ) 89 0.00082
260 D+1 9(C ) 89 0.02209
261 D-1 9(C ) 89 0.01870
262 D+2 9(C ) 89 0.00987
263 D-2 9(C ) 89 0.01129
264 F 0 9(C ) 90 0.00176
265 F+1 9(C ) 90 0.00092
266 F-1 9(C ) 90 0.00083
267 F+2 9(C ) 90 0.00106
268 F-2 9(C ) 90 0.00090
269 F+3 9(C ) 90 0.00426
270 F-3 9(C ) 90 0.00200
271 S 10(C ) 91 1.95958
272 S 10(C ) 92 0.79296
273 S 10(C ) 93 0.18661
274 S 10(C ) 94 0.19872
275 X 10(C ) 95 0.32858
276 Y 10(C ) 95 0.31943
277 Z 10(C ) 95 0.23347
278 X 10(C ) 96 0.49279
279 Y 10(C ) 96 0.48959
280 Z 10(C ) 96 0.45744
281 X 10(C ) 97 0.05251
282 Y 10(C ) 97 0.05944
283 Z 10(C ) 97 0.22890
284 D 0 10(C ) 98 0.00218
285 D+1 10(C ) 98 0.00262
286 D-1 10(C ) 98 0.00199
287 D+2 10(C ) 98 0.00784
288 D-2 10(C ) 98 0.00752
289 D 0 10(C ) 99 0.00082
290 D+1 10(C ) 99 0.02209
291 D-1 10(C ) 99 0.01870
292 D+2 10(C ) 99 0.00987
293 D-2 10(C ) 99 0.01129
294 F 0 10(C ) 100 0.00176
295 F+1 10(C ) 100 0.00092
296 F-1 10(C ) 100 0.00083
297 F+2 10(C ) 100 0.00106
298 F-2 10(C ) 100 0.00090
299 F+3 10(C ) 100 0.00426
300 F-3 10(C ) 100 0.00200
301 S 11(C ) 101 1.96001
302 S 11(C ) 102 0.79711
303 S 11(C ) 103 0.18867
304 S 11(C ) 104 0.29030
305 X 11(C ) 105 0.33104
306 Y 11(C ) 105 0.31751
307 Z 11(C ) 105 0.23558
308 X 11(C ) 106 0.47414
309 Y 11(C ) 106 0.50575
310 Z 11(C ) 106 0.44484
311 X 11(C ) 107 0.06468
312 Y 11(C ) 107 0.13824
313 Z 11(C ) 107 0.28505
314 D 0 11(C ) 108 0.00207
315 D+1 11(C ) 108 0.00261
316 D-1 11(C ) 108 0.00081
317 D+2 11(C ) 108 0.00700
318 D-2 11(C ) 108 0.00630
319 D 0 11(C ) 109 0.00275
320 D+1 11(C ) 109 0.02162
321 D-1 11(C ) 109 0.00500
322 D+2 11(C ) 109 0.02060
323 D-2 11(C ) 109 0.00934
324 F 0 11(C ) 110 0.00134
325 F+1 11(C ) 110 0.00068
326 F-1 11(C ) 110 0.00060
327 F+2 11(C ) 110 0.00040
328 F-2 11(C ) 110 0.00098
329 F+3 11(C ) 110 0.00320
330 F-3 11(C ) 110 0.00168
331 S 12(H ) 111 0.28067
332 S 12(H ) 112 0.46302
333 S 12(H ) 113 0.12277
334 X 12(H ) 114 0.00108
335 Y 12(H ) 114 0.00694
336 Z 12(H ) 114 0.00121
337 X 12(H ) 115 0.00860
338 Y 12(H ) 115 0.00456
339 Z 12(H ) 115 0.01144
340 D 0 12(H ) 116 0.00016
341 D+1 12(H ) 116 0.00002
342 D-1 12(H ) 116 0.00082
343 D+2 12(H ) 116 0.00044
344 D-2 12(H ) 116 0.00132
345 S 13(C ) 117 1.95964
346 S 13(C ) 118 0.79448
347 S 13(C ) 119 0.18769
348 S 13(C ) 120 0.31123
349 X 13(C ) 121 0.32802
350 Y 13(C ) 121 0.32228
351 Z 13(C ) 121 0.23405
352 X 13(C ) 122 0.49815
353 Y 13(C ) 122 0.48532
354 Z 13(C ) 122 0.44320
355 X 13(C ) 123 0.11335
356 Y 13(C ) 123 0.08182
357 Z 13(C ) 123 0.28276
358 D 0 13(C ) 124 0.00208
359 D+1 13(C ) 124 0.00145
360 D-1 13(C ) 124 0.00208
361 D+2 13(C ) 124 0.00661
362 D-2 13(C ) 124 0.00676
363 D 0 13(C ) 125 0.00244
364 D+1 13(C ) 125 0.00858
365 D-1 13(C ) 125 0.01612
366 D+2 13(C ) 125 0.01511
367 D-2 13(C ) 125 0.01794
368 F 0 13(C ) 126 0.00136
369 F+1 13(C ) 126 0.00059
370 F-1 13(C ) 126 0.00069
371 F+2 13(C ) 126 0.00084
372 F-2 13(C ) 126 0.00065
373 F+3 13(C ) 126 0.00309
374 F-3 13(C ) 126 0.00165
375 S 14(C ) 127 1.95964
376 S 14(C ) 128 0.79448
377 S 14(C ) 129 0.18769
378 S 14(C ) 130 0.31123
379 X 14(C ) 131 0.32802
380 Y 14(C ) 131 0.32228
381 Z 14(C ) 131 0.23405
382 X 14(C ) 132 0.49815
383 Y 14(C ) 132 0.48532
384 Z 14(C ) 132 0.44320
385 X 14(C ) 133 0.11335
386 Y 14(C ) 133 0.08182
387 Z 14(C ) 133 0.28276
388 D 0 14(C ) 134 0.00208
389 D+1 14(C ) 134 0.00145
390 D-1 14(C ) 134 0.00208
391 D+2 14(C ) 134 0.00661
392 D-2 14(C ) 134 0.00676
393 D 0 14(C ) 135 0.00244
394 D+1 14(C ) 135 0.00858
395 D-1 14(C ) 135 0.01612
396 D+2 14(C ) 135 0.01511
397 D-2 14(C ) 135 0.01794
398 F 0 14(C ) 136 0.00136
399 F+1 14(C ) 136 0.00059
400 F-1 14(C ) 136 0.00069
401 F+2 14(C ) 136 0.00084
402 F-2 14(C ) 136 0.00065
403 F+3 14(C ) 136 0.00309
404 F-3 14(C ) 136 0.00165
405 S 15(C ) 137 1.96001
406 S 15(C ) 138 0.79711
407 S 15(C ) 139 0.18867
408 S 15(C ) 140 0.29030
409 X 15(C ) 141 0.33104
410 Y 15(C ) 141 0.31751
411 Z 15(C ) 141 0.23557
412 X 15(C ) 142 0.47414
413 Y 15(C ) 142 0.50575
414 Z 15(C ) 142 0.44484
415 X 15(C ) 143 0.06468
416 Y 15(C ) 143 0.13824
417 Z 15(C ) 143 0.28505
418 D 0 15(C ) 144 0.00207
419 D+1 15(C ) 144 0.00261
420 D-1 15(C ) 144 0.00081
421 D+2 15(C ) 144 0.00700
422 D-2 15(C ) 144 0.00630
423 D 0 15(C ) 145 0.00275
424 D+1 15(C ) 145 0.02162
425 D-1 15(C ) 145 0.00500
426 D+2 15(C ) 145 0.02060
427 D-2 15(C ) 145 0.00934
428 F 0 15(C ) 146 0.00134
429 F+1 15(C ) 146 0.00068
430 F-1 15(C ) 146 0.00060
431 F+2 15(C ) 146 0.00040
432 F-2 15(C ) 146 0.00098
433 F+3 15(C ) 146 0.00320
434 F-3 15(C ) 146 0.00168
435 S 16(H ) 147 0.28024
436 S 16(H ) 148 0.46773
437 S 16(H ) 149 0.12718
438 X 16(H ) 150 0.00108
439 Y 16(H ) 150 0.00694
440 Z 16(H ) 150 0.00127
441 X 16(H ) 151 0.00895
442 Y 16(H ) 151 0.00499
443 Z 16(H ) 151 0.01153
444 D 0 16(H ) 152 0.00017
445 D+1 16(H ) 152 0.00002
446 D-1 16(H ) 152 0.00086
447 D+2 16(H ) 152 0.00046
448 D-2 16(H ) 152 0.00137
449 S 17(H ) 153 0.28114
450 S 17(H ) 154 0.45626
451 S 17(H ) 155 0.12248
452 X 17(H ) 156 0.00550
453 Y 17(H ) 156 0.00252
454 Z 17(H ) 156 0.00120
455 X 17(H ) 157 0.00376
456 Y 17(H ) 157 0.00802
457 Z 17(H ) 157 0.01155
458 D 0 17(H ) 158 0.00013
459 D+1 17(H ) 158 0.00065
460 D-1 17(H ) 158 0.00018
461 D+2 17(H ) 158 0.00103
462 D-2 17(H ) 158 0.00068
463 S 18(H ) 159 0.28067
464 S 18(H ) 160 0.46302
465 S 18(H ) 161 0.12277
466 X 18(H ) 162 0.00108
467 Y 18(H ) 162 0.00694
468 Z 18(H ) 162 0.00121
469 X 18(H ) 163 0.00860
470 Y 18(H ) 163 0.00456
471 Z 18(H ) 163 0.01144
472 D 0 18(H ) 164 0.00016
473 D+1 18(H ) 164 0.00002
474 D-1 18(H ) 164 0.00082
475 D+2 18(H ) 164 0.00044
476 D-2 18(H ) 164 0.00132
477 S 19(H ) 165 0.28067
478 S 19(H ) 166 0.46302
479 S 19(H ) 167 0.12277
480 X 19(H ) 168 0.00108
481 Y 19(H ) 168 0.00694
482 Z 19(H ) 168 0.00121
483 X 19(H ) 169 0.00860
484 Y 19(H ) 169 0.00456
485 Z 19(H ) 169 0.01144
486 D 0 19(H ) 170 0.00016
487 D+1 19(H ) 170 0.00002
488 D-1 19(H ) 170 0.00082
489 D+2 19(H ) 170 0.00044
490 D-2 19(H ) 170 0.00132
491 S 20(H ) 171 0.28114
492 S 20(H ) 172 0.45626
493 S 20(H ) 173 0.12248
494 X 20(H ) 174 0.00550
495 Y 20(H ) 174 0.00252
496 Z 20(H ) 174 0.00120
497 X 20(H ) 175 0.00376
498 Y 20(H ) 175 0.00802
499 Z 20(H ) 175 0.01155
500 D 0 20(H ) 176 0.00013
501 D+1 20(H ) 176 0.00065
502 D-1 20(H ) 176 0.00018
503 D+2 20(H ) 176 0.00103
504 D-2 20(H ) 176 0.00068
505 S 21(H ) 177 0.28024
506 S 21(H ) 178 0.46773
507 S 21(H ) 179 0.12718
508 X 21(H ) 180 0.00108
509 Y 21(H ) 180 0.00694
510 Z 21(H ) 180 0.00127
511 X 21(H ) 181 0.00895
512 Y 21(H ) 181 0.00499
513 Z 21(H ) 181 0.01153
514 D 0 21(H ) 182 0.00017
515 D+1 21(H ) 182 0.00002
516 D-1 21(H ) 182 0.00086
517 D+2 21(H ) 182 0.00046
518 D-2 21(H ) 182 0.00137
519 S 22(H ) 183 0.28114
520 S 22(H ) 184 0.45626
521 S 22(H ) 185 0.12248
522 X 22(H ) 186 0.00550
523 Y 22(H ) 186 0.00252
524 Z 22(H ) 186 0.00120
525 X 22(H ) 187 0.00376
526 Y 22(H ) 187 0.00802
527 Z 22(H ) 187 0.01155
528 D 0 22(H ) 188 0.00013
529 D+1 22(H ) 188 0.00065
530 D-1 22(H ) 188 0.00018
531 D+2 22(H ) 188 0.00103
532 D-2 22(H ) 188 0.00068
533 S 23(H ) 189 0.28114
534 S 23(H ) 190 0.45626
535 S 23(H ) 191 0.12248
536 X 23(H ) 192 0.00550
537 Y 23(H ) 192 0.00252
538 Z 23(H ) 192 0.00120
539 X 23(H ) 193 0.00376
540 Y 23(H ) 193 0.00802
541 Z 23(H ) 193 0.01155
542 D 0 23(H ) 194 0.00013
543 D+1 23(H ) 194 0.00065
544 D-1 23(H ) 194 0.00018
545 D+2 23(H ) 194 0.00103
546 D-2 23(H ) 194 0.00068
547 S 24(H ) 195 0.28067
548 S 24(H ) 196 0.46302
549 S 24(H ) 197 0.12277
550 X 24(H ) 198 0.00108
551 Y 24(H ) 198 0.00694
552 Z 24(H ) 198 0.00121
553 X 24(H ) 199 0.00860
554 Y 24(H ) 199 0.00456
555 Z 24(H ) 199 0.01144
556 D 0 24(H ) 200 0.00016
557 D+1 24(H ) 200 0.00002
558 D-1 24(H ) 200 0.00082
559 D+2 24(H ) 200 0.00044
560 D-2 24(H ) 200 0.00132
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.95964
Shell 2 Type: S in atom 1(C ) : 0.79448
Shell 3 Type: S in atom 1(C ) : 0.18769
Shell 4 Type: S in atom 1(C ) : 0.31123
Shell 5 Type: P in atom 1(C ) : 0.88434
Shell 6 Type: P in atom 1(C ) : 1.42667
Shell 7 Type: P in atom 1(C ) : 0.47793
Shell 8 Type: D in atom 1(C ) : 0.01898
Shell 9 Type: D in atom 1(C ) : 0.06019
Shell 10 Type: F in atom 1(C ) : 0.00888
Shell 11 Type: S in atom 2(C ) : 1.96001
Shell 12 Type: S in atom 2(C ) : 0.79711
Shell 13 Type: S in atom 2(C ) : 0.18867
Shell 14 Type: S in atom 2(C ) : 0.29030
Shell 15 Type: P in atom 2(C ) : 0.88412
Shell 16 Type: P in atom 2(C ) : 1.42473
Shell 17 Type: P in atom 2(C ) : 0.48797
Shell 18 Type: D in atom 2(C ) : 0.01879
Shell 19 Type: D in atom 2(C ) : 0.05932
Shell 20 Type: F in atom 2(C ) : 0.00887
Shell 21 Type: S in atom 3(C ) : 1.95958
Shell 22 Type: S in atom 3(C ) : 0.79296
Shell 23 Type: S in atom 3(C ) : 0.18661
Shell 24 Type: S in atom 3(C ) : 0.19872
Shell 25 Type: P in atom 3(C ) : 0.88148
Shell 26 Type: P in atom 3(C ) : 1.43983
Shell 27 Type: P in atom 3(C ) : 0.34085
Shell 28 Type: D in atom 3(C ) : 0.02215
Shell 29 Type: D in atom 3(C ) : 0.06277
Shell 30 Type: F in atom 3(C ) : 0.01174
Shell 31 Type: S in atom 4(C ) : 1.95958
Shell 32 Type: S in atom 4(C ) : 0.79296
Shell 33 Type: S in atom 4(C ) : 0.18661
Shell 34 Type: S in atom 4(C ) : 0.19872
Shell 35 Type: P in atom 4(C ) : 0.88148
Shell 36 Type: P in atom 4(C ) : 1.43983
Shell 37 Type: P in atom 4(C ) : 0.34085
Shell 38 Type: D in atom 4(C ) : 0.02215
Shell 39 Type: D in atom 4(C ) : 0.06277
Shell 40 Type: F in atom 4(C ) : 0.01174
Shell 41 Type: S in atom 5(C ) : 1.96001
Shell 42 Type: S in atom 5(C ) : 0.79711
Shell 43 Type: S in atom 5(C ) : 0.18867
Shell 44 Type: S in atom 5(C ) : 0.29030
Shell 45 Type: P in atom 5(C ) : 0.88412
Shell 46 Type: P in atom 5(C ) : 1.42473
Shell 47 Type: P in atom 5(C ) : 0.48797
Shell 48 Type: D in atom 5(C ) : 0.01879
Shell 49 Type: D in atom 5(C ) : 0.05932
Shell 50 Type: F in atom 5(C ) : 0.00887
Shell 51 Type: S in atom 6(C ) : 1.95964
Shell 52 Type: S in atom 6(C ) : 0.79448
Shell 53 Type: S in atom 6(C ) : 0.18769
Shell 54 Type: S in atom 6(C ) : 0.31123
Shell 55 Type: P in atom 6(C ) : 0.88434
Shell 56 Type: P in atom 6(C ) : 1.42667
Shell 57 Type: P in atom 6(C ) : 0.47794
Shell 58 Type: D in atom 6(C ) : 0.01898
Shell 59 Type: D in atom 6(C ) : 0.06019
Shell 60 Type: F in atom 6(C ) : 0.00888
Shell 61 Type: S in atom 7(C ) : 1.96048
Shell 62 Type: S in atom 7(C ) : 0.79963
Shell 63 Type: S in atom 7(C ) : 0.18938
Shell 64 Type: S in atom 7(C ) : 0.34835
Shell 65 Type: P in atom 7(C ) : 0.88473
Shell 66 Type: P in atom 7(C ) : 1.43093
Shell 67 Type: P in atom 7(C ) : 0.49595
Shell 68 Type: D in atom 7(C ) : 0.01852
Shell 69 Type: D in atom 7(C ) : 0.06065
Shell 70 Type: F in atom 7(C ) : 0.00905
Shell 71 Type: S in atom 8(C ) : 1.96048
Shell 72 Type: S in atom 8(C ) : 0.79963
Shell 73 Type: S in atom 8(C ) : 0.18938
Shell 74 Type: S in atom 8(C ) : 0.34835
Shell 75 Type: P in atom 8(C ) : 0.88473
Shell 76 Type: P in atom 8(C ) : 1.43093
Shell 77 Type: P in atom 8(C ) : 0.49595
Shell 78 Type: D in atom 8(C ) : 0.01852
Shell 79 Type: D in atom 8(C ) : 0.06065
Shell 80 Type: F in atom 8(C ) : 0.00905
Shell 81 Type: S in atom 9(C ) : 1.95958
Shell 82 Type: S in atom 9(C ) : 0.79296
Shell 83 Type: S in atom 9(C ) : 0.18661
Shell 84 Type: S in atom 9(C ) : 0.19872
Shell 85 Type: P in atom 9(C ) : 0.88148
Shell 86 Type: P in atom 9(C ) : 1.43983
Shell 87 Type: P in atom 9(C ) : 0.34085
Shell 88 Type: D in atom 9(C ) : 0.02215
Shell 89 Type: D in atom 9(C ) : 0.06277
Shell 90 Type: F in atom 9(C ) : 0.01174
Shell 91 Type: S in atom 10(C ) : 1.95958
Shell 92 Type: S in atom 10(C ) : 0.79296
Shell 93 Type: S in atom 10(C ) : 0.18661
Shell 94 Type: S in atom 10(C ) : 0.19872
Shell 95 Type: P in atom 10(C ) : 0.88148
Shell 96 Type: P in atom 10(C ) : 1.43983
Shell 97 Type: P in atom 10(C ) : 0.34085
Shell 98 Type: D in atom 10(C ) : 0.02215
Shell 99 Type: D in atom 10(C ) : 0.06277
Shell 100 Type: F in atom 10(C ) : 0.01174
Shell 101 Type: S in atom 11(C ) : 1.96001
Shell 102 Type: S in atom 11(C ) : 0.79711
Shell 103 Type: S in atom 11(C ) : 0.18867
Shell 104 Type: S in atom 11(C ) : 0.29030
Shell 105 Type: P in atom 11(C ) : 0.88412
Shell 106 Type: P in atom 11(C ) : 1.42473
Shell 107 Type: P in atom 11(C ) : 0.48797
Shell 108 Type: D in atom 11(C ) : 0.01879
Shell 109 Type: D in atom 11(C ) : 0.05932
Shell 110 Type: F in atom 11(C ) : 0.00887
Shell 111 Type: S in atom 12(H ) : 0.28067
Shell 112 Type: S in atom 12(H ) : 0.46302
Shell 113 Type: S in atom 12(H ) : 0.12277
Shell 114 Type: P in atom 12(H ) : 0.00923
Shell 115 Type: P in atom 12(H ) : 0.02460
Shell 116 Type: D in atom 12(H ) : 0.00276
Shell 117 Type: S in atom 13(C ) : 1.95964
Shell 118 Type: S in atom 13(C ) : 0.79448
Shell 119 Type: S in atom 13(C ) : 0.18769
Shell 120 Type: S in atom 13(C ) : 0.31123
Shell 121 Type: P in atom 13(C ) : 0.88434
Shell 122 Type: P in atom 13(C ) : 1.42667
Shell 123 Type: P in atom 13(C ) : 0.47793
Shell 124 Type: D in atom 13(C ) : 0.01898
Shell 125 Type: D in atom 13(C ) : 0.06019
Shell 126 Type: F in atom 13(C ) : 0.00888
Shell 127 Type: S in atom 14(C ) : 1.95964
Shell 128 Type: S in atom 14(C ) : 0.79448
Shell 129 Type: S in atom 14(C ) : 0.18769
Shell 130 Type: S in atom 14(C ) : 0.31123
Shell 131 Type: P in atom 14(C ) : 0.88435
Shell 132 Type: P in atom 14(C ) : 1.42667
Shell 133 Type: P in atom 14(C ) : 0.47793
Shell 134 Type: D in atom 14(C ) : 0.01898
Shell 135 Type: D in atom 14(C ) : 0.06019
Shell 136 Type: F in atom 14(C ) : 0.00888
Shell 137 Type: S in atom 15(C ) : 1.96001
Shell 138 Type: S in atom 15(C ) : 0.79711
Shell 139 Type: S in atom 15(C ) : 0.18867
Shell 140 Type: S in atom 15(C ) : 0.29030
Shell 141 Type: P in atom 15(C ) : 0.88412
Shell 142 Type: P in atom 15(C ) : 1.42473
Shell 143 Type: P in atom 15(C ) : 0.48797
Shell 144 Type: D in atom 15(C ) : 0.01879
Shell 145 Type: D in atom 15(C ) : 0.05932
Shell 146 Type: F in atom 15(C ) : 0.00887
Shell 147 Type: S in atom 16(H ) : 0.28024
Shell 148 Type: S in atom 16(H ) : 0.46773
Shell 149 Type: S in atom 16(H ) : 0.12718
Shell 150 Type: P in atom 16(H ) : 0.00929
Shell 151 Type: P in atom 16(H ) : 0.02546
Shell 152 Type: D in atom 16(H ) : 0.00290
Shell 153 Type: S in atom 17(H ) : 0.28114
Shell 154 Type: S in atom 17(H ) : 0.45626
Shell 155 Type: S in atom 17(H ) : 0.12248
Shell 156 Type: P in atom 17(H ) : 0.00922
Shell 157 Type: P in atom 17(H ) : 0.02333
Shell 158 Type: D in atom 17(H ) : 0.00267
Shell 159 Type: S in atom 18(H ) : 0.28067
Shell 160 Type: S in atom 18(H ) : 0.46302
Shell 161 Type: S in atom 18(H ) : 0.12277
Shell 162 Type: P in atom 18(H ) : 0.00923
Shell 163 Type: P in atom 18(H ) : 0.02460
Shell 164 Type: D in atom 18(H ) : 0.00276
Shell 165 Type: S in atom 19(H ) : 0.28067
Shell 166 Type: S in atom 19(H ) : 0.46302
Shell 167 Type: S in atom 19(H ) : 0.12277
Shell 168 Type: P in atom 19(H ) : 0.00923
Shell 169 Type: P in atom 19(H ) : 0.02460
Shell 170 Type: D in atom 19(H ) : 0.00276
Shell 171 Type: S in atom 20(H ) : 0.28114
Shell 172 Type: S in atom 20(H ) : 0.45626
Shell 173 Type: S in atom 20(H ) : 0.12248
Shell 174 Type: P in atom 20(H ) : 0.00922
Shell 175 Type: P in atom 20(H ) : 0.02333
Shell 176 Type: D in atom 20(H ) : 0.00267
Shell 177 Type: S in atom 21(H ) : 0.28024
Shell 178 Type: S in atom 21(H ) : 0.46773
Shell 179 Type: S in atom 21(H ) : 0.12718
Shell 180 Type: P in atom 21(H ) : 0.00929
Shell 181 Type: P in atom 21(H ) : 0.02546
Shell 182 Type: D in atom 21(H ) : 0.00290
Shell 183 Type: S in atom 22(H ) : 0.28114
Shell 184 Type: S in atom 22(H ) : 0.45626
Shell 185 Type: S in atom 22(H ) : 0.12248
Shell 186 Type: P in atom 22(H ) : 0.00922
Shell 187 Type: P in atom 22(H ) : 0.02333
Shell 188 Type: D in atom 22(H ) : 0.00267
Shell 189 Type: S in atom 23(H ) : 0.28114
Shell 190 Type: S in atom 23(H ) : 0.45626
Shell 191 Type: S in atom 23(H ) : 0.12248
Shell 192 Type: P in atom 23(H ) : 0.00922
Shell 193 Type: P in atom 23(H ) : 0.02333
Shell 194 Type: D in atom 23(H ) : 0.00267
Shell 195 Type: S in atom 24(H ) : 0.28067
Shell 196 Type: S in atom 24(H ) : 0.46302
Shell 197 Type: S in atom 24(H ) : 0.12277
Shell 198 Type: P in atom 24(H ) : 0.00923
Shell 199 Type: P in atom 24(H ) : 0.02460
Shell 200 Type: D in atom 24(H ) : 0.00276
Population of each type of angular moment orbitals:
Atom 1(C ) s: 3.2530 p: 2.7889 d: 0.0792 f: 0.0089 g: 0.0000 h: 0.0000
Atom 2(C ) s: 3.2361 p: 2.7968 d: 0.0781 f: 0.0089 g: 0.0000 h: 0.0000
Atom 3(C ) s: 3.1379 p: 2.6622 d: 0.0849 f: 0.0117 g: 0.0000 h: 0.0000
Atom 4(C ) s: 3.1379 p: 2.6622 d: 0.0849 f: 0.0117 g: 0.0000 h: 0.0000
Atom 5(C ) s: 3.2361 p: 2.7968 d: 0.0781 f: 0.0089 g: 0.0000 h: 0.0000
Atom 6(C ) s: 3.2530 p: 2.7889 d: 0.0792 f: 0.0089 g: 0.0000 h: 0.0000
Atom 7(C ) s: 3.2978 p: 2.8116 d: 0.0792 f: 0.0091 g: 0.0000 h: 0.0000
Atom 8(C ) s: 3.2978 p: 2.8116 d: 0.0792 f: 0.0091 g: 0.0000 h: 0.0000
Atom 9(C ) s: 3.1379 p: 2.6622 d: 0.0849 f: 0.0117 g: 0.0000 h: 0.0000
Atom 10(C ) s: 3.1379 p: 2.6622 d: 0.0849 f: 0.0117 g: 0.0000 h: 0.0000
Atom 11(C ) s: 3.2361 p: 2.7968 d: 0.0781 f: 0.0089 g: 0.0000 h: 0.0000
Atom 12(H ) s: 0.8665 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 13(C ) s: 3.2530 p: 2.7889 d: 0.0792 f: 0.0089 g: 0.0000 h: 0.0000
Atom 14(C ) s: 3.2530 p: 2.7889 d: 0.0792 f: 0.0089 g: 0.0000 h: 0.0000
Atom 15(C ) s: 3.2361 p: 2.7968 d: 0.0781 f: 0.0089 g: 0.0000 h: 0.0000
Atom 16(H ) s: 0.8751 p: 0.0347 d: 0.0029 f: 0.0000 g: 0.0000 h: 0.0000
Atom 17(H ) s: 0.8599 p: 0.0325 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 18(H ) s: 0.8665 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 19(H ) s: 0.8665 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 20(H ) s: 0.8599 p: 0.0325 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 21(H ) s: 0.8751 p: 0.0347 d: 0.0029 f: 0.0000 g: 0.0000 h: 0.0000
Atom 22(H ) s: 0.8599 p: 0.0325 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 23(H ) s: 0.8599 p: 0.0325 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 24(H ) s: 0.8665 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 53.7593 p: 38.9500 d: 1.1547 f: 0.1361 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(C ) Population: 6.13003573 Net charge: -0.13003573
Atom 2(C ) Population: 6.11989697 Net charge: -0.11989697
Atom 3(C ) Population: 5.89668658 Net charge: 0.10331342
Atom 4(C ) Population: 5.89668640 Net charge: 0.10331360
Atom 5(C ) Population: 6.11989623 Net charge: -0.11989623
Atom 6(C ) Population: 6.13003608 Net charge: -0.13003608
Atom 7(C ) Population: 6.19766947 Net charge: -0.19766947
Atom 8(C ) Population: 6.19766716 Net charge: -0.19766716
Atom 9(C ) Population: 5.89668684 Net charge: 0.10331316
Atom 10(C ) Population: 5.89668707 Net charge: 0.10331293
Atom 11(C ) Population: 6.11989796 Net charge: -0.11989796
Atom 12(H ) Population: 0.90306043 Net charge: 0.09693957
Atom 13(C ) Population: 6.13003548 Net charge: -0.13003548
Atom 14(C ) Population: 6.13003598 Net charge: -0.13003598
Atom 15(C ) Population: 6.11989603 Net charge: -0.11989603
Atom 16(H ) Population: 0.91278739 Net charge: 0.08721261
Atom 17(H ) Population: 0.89509226 Net charge: 0.10490774
Atom 18(H ) Population: 0.90306022 Net charge: 0.09693978
Atom 19(H ) Population: 0.90306034 Net charge: 0.09693966
Atom 20(H ) Population: 0.89509234 Net charge: 0.10490766
Atom 21(H ) Population: 0.91278764 Net charge: 0.08721236
Atom 22(H ) Population: 0.89509226 Net charge: 0.10490774
Atom 23(H ) Population: 0.89509244 Net charge: 0.10490756
Atom 24(H ) Population: 0.90306065 Net charge: 0.09693935
Total net charge: 0.00000004
If outputting atom coordinates with charges to pvtz_anthraene.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