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c2_benz
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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: 19:49:44 )
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: 42.0000 21.0000 21.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 12, Basis functions: 264, GTFs: 414
Total energy: -232.333371094814 Hartree, Virial ratio: 2.00690296
This is a restricted single-determinant wavefunction
Orbitals from 1 to 21 are occupied
Title line of this file: benz
Loaded pvtz_benz.fchk successfully!
Formula: H6 C6
Molecule weight: 78.11206 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 1.95956
2 S 1(C ) 2 0.79424
3 S 1(C ) 3 0.18769
4 S 1(C ) 4 0.29540
5 X 1(C ) 5 0.32275
6 Y 1(C ) 5 0.32850
7 Z 1(C ) 5 0.23292
8 X 1(C ) 6 0.49776
9 Y 1(C ) 6 0.48414
10 Z 1(C ) 6 0.44288
11 X 1(C ) 7 0.11115
12 Y 1(C ) 7 0.08080
13 Z 1(C ) 7 0.28024
14 D 0 1(C ) 8 0.00209
15 D+1 1(C ) 8 0.00132
16 D-1 1(C ) 8 0.00208
17 D+2 1(C ) 8 0.00653
18 D-2 1(C ) 8 0.00693
19 D 0 1(C ) 9 0.00233
20 D+1 1(C ) 9 0.00889
21 D-1 1(C ) 9 0.01532
22 D+2 1(C ) 9 0.01098
23 D-2 1(C ) 9 0.02142
24 F 0 1(C ) 10 0.00137
25 F+1 1(C ) 10 0.00063
26 F-1 1(C ) 10 0.00064
27 F+2 1(C ) 10 0.00101
28 F-2 1(C ) 10 0.00051
29 F+3 1(C ) 10 0.00309
30 F-3 1(C ) 10 0.00168
31 S 2(C ) 11 1.95956
32 S 2(C ) 12 0.79424
33 S 2(C ) 13 0.18769
34 S 2(C ) 14 0.29560
35 X 2(C ) 15 0.33193
36 Y 2(C ) 15 0.31931
37 Z 2(C ) 15 0.23292
38 X 2(C ) 16 0.47588
39 Y 2(C ) 16 0.50607
40 Z 2(C ) 16 0.44287
41 X 2(C ) 17 0.06248
42 Y 2(C ) 17 0.12944
43 Z 2(C ) 17 0.28033
44 D 0 2(C ) 18 0.00209
45 D+1 2(C ) 18 0.00253
46 D-1 2(C ) 18 0.00087
47 D+2 2(C ) 18 0.00707
48 D-2 2(C ) 18 0.00640
49 D 0 2(C ) 19 0.00233
50 D+1 2(C ) 19 0.01922
51 D-1 2(C ) 19 0.00499
52 D+2 2(C ) 19 0.02494
53 D-2 2(C ) 19 0.00746
54 F 0 2(C ) 20 0.00137
55 F+1 2(C ) 20 0.00066
56 F-1 2(C ) 20 0.00062
57 F+2 2(C ) 20 0.00035
58 F-2 2(C ) 20 0.00117
59 F+3 2(C ) 20 0.00309
60 F-3 2(C ) 20 0.00168
61 S 3(C ) 21 1.95956
62 S 3(C ) 22 0.79424
63 S 3(C ) 23 0.18770
64 S 3(C ) 24 0.29528
65 X 3(C ) 25 0.32218
66 Y 3(C ) 25 0.32908
67 Z 3(C ) 25 0.23292
68 X 3(C ) 26 0.49921
69 Y 3(C ) 26 0.48272
70 Z 3(C ) 26 0.44288
71 X 3(C ) 27 0.11428
72 Y 3(C ) 27 0.07758
73 Z 3(C ) 27 0.28024
74 D 0 3(C ) 28 0.00209
75 D+1 3(C ) 28 0.00125
76 D-1 3(C ) 28 0.00216
77 D+2 3(C ) 28 0.00660
78 D-2 3(C ) 28 0.00687
79 D 0 3(C ) 29 0.00233
80 D+1 3(C ) 29 0.00821
81 D-1 3(C ) 29 0.01600
82 D+2 3(C ) 29 0.01267
83 D-2 3(C ) 29 0.01973
84 F 0 3(C ) 30 0.00137
85 F+1 3(C ) 30 0.00062
86 F-1 3(C ) 30 0.00065
87 F+2 3(C ) 30 0.00093
88 F-2 3(C ) 30 0.00059
89 F+3 3(C ) 30 0.00309
90 F-3 3(C ) 30 0.00168
91 S 4(C ) 31 1.95956
92 S 4(C ) 32 0.79424
93 S 4(C ) 33 0.18769
94 S 4(C ) 34 0.29540
95 X 4(C ) 35 0.32277
96 Y 4(C ) 35 0.32848
97 Z 4(C ) 35 0.23292
98 X 4(C ) 36 0.49775
99 Y 4(C ) 36 0.48415
100 Z 4(C ) 36 0.44288
101 X 4(C ) 37 0.11114
102 Y 4(C ) 37 0.08081
103 Z 4(C ) 37 0.28024
104 D 0 4(C ) 38 0.00209
105 D+1 4(C ) 38 0.00132
106 D-1 4(C ) 38 0.00208
107 D+2 4(C ) 38 0.00654
108 D-2 4(C ) 38 0.00693
109 D 0 4(C ) 39 0.00233
110 D+1 4(C ) 39 0.00889
111 D-1 4(C ) 39 0.01532
112 D+2 4(C ) 39 0.01099
113 D-2 4(C ) 39 0.02141
114 F 0 4(C ) 40 0.00137
115 F+1 4(C ) 40 0.00063
116 F-1 4(C ) 40 0.00064
117 F+2 4(C ) 40 0.00101
118 F-2 4(C ) 40 0.00051
119 F+3 4(C ) 40 0.00309
120 F-3 4(C ) 40 0.00168
121 S 5(C ) 41 1.95956
122 S 5(C ) 42 0.79424
123 S 5(C ) 43 0.18769
124 S 5(C ) 44 0.29560
125 X 5(C ) 45 0.33194
126 Y 5(C ) 45 0.31931
127 Z 5(C ) 45 0.23292
128 X 5(C ) 46 0.47588
129 Y 5(C ) 46 0.50607
130 Z 5(C ) 46 0.44287
131 X 5(C ) 47 0.06248
132 Y 5(C ) 47 0.12944
133 Z 5(C ) 47 0.28033
134 D 0 5(C ) 48 0.00209
135 D+1 5(C ) 48 0.00253
136 D-1 5(C ) 48 0.00087
137 D+2 5(C ) 48 0.00707
138 D-2 5(C ) 48 0.00640
139 D 0 5(C ) 49 0.00233
140 D+1 5(C ) 49 0.01922
141 D-1 5(C ) 49 0.00499
142 D+2 5(C ) 49 0.02494
143 D-2 5(C ) 49 0.00746
144 F 0 5(C ) 50 0.00137
145 F+1 5(C ) 50 0.00066
146 F-1 5(C ) 50 0.00062
147 F+2 5(C ) 50 0.00035
148 F-2 5(C ) 50 0.00117
149 F+3 5(C ) 50 0.00309
150 F-3 5(C ) 50 0.00168
151 S 6(C ) 51 1.95956
152 S 6(C ) 52 0.79424
153 S 6(C ) 53 0.18770
154 S 6(C ) 54 0.29528
155 X 6(C ) 55 0.32216
156 Y 6(C ) 55 0.32910
157 Z 6(C ) 55 0.23292
158 X 6(C ) 56 0.49922
159 Y 6(C ) 56 0.48271
160 Z 6(C ) 56 0.44288
161 X 6(C ) 57 0.11429
162 Y 6(C ) 57 0.07756
163 Z 6(C ) 57 0.28024
164 D 0 6(C ) 58 0.00209
165 D+1 6(C ) 58 0.00124
166 D-1 6(C ) 58 0.00216
167 D+2 6(C ) 58 0.00660
168 D-2 6(C ) 58 0.00687
169 D 0 6(C ) 59 0.00233
170 D+1 6(C ) 59 0.00821
171 D-1 6(C ) 59 0.01600
172 D+2 6(C ) 59 0.01266
173 D-2 6(C ) 59 0.01974
174 F 0 6(C ) 60 0.00137
175 F+1 6(C ) 60 0.00062
176 F-1 6(C ) 60 0.00065
177 F+2 6(C ) 60 0.00093
178 F-2 6(C ) 60 0.00059
179 F+3 6(C ) 60 0.00309
180 F-3 6(C ) 60 0.00168
181 S 7(H ) 61 0.28123
182 S 7(H ) 62 0.45608
183 S 7(H ) 63 0.12314
184 X 7(H ) 64 0.00531
185 Y 7(H ) 64 0.00268
186 Z 7(H ) 64 0.00117
187 X 7(H ) 65 0.00441
188 Y 7(H ) 65 0.00701
189 Z 7(H ) 65 0.01145
190 D 0 7(H ) 66 0.00013
191 D+1 7(H ) 66 0.00058
192 D-1 7(H ) 66 0.00023
193 D+2 7(H ) 66 0.00111
194 D-2 7(H ) 66 0.00058
195 S 8(H ) 67 0.28123
196 S 8(H ) 68 0.45600
197 S 8(H ) 69 0.12316
198 X 8(H ) 70 0.00109
199 Y 8(H ) 70 0.00691
200 Z 8(H ) 70 0.00117
201 X 8(H ) 71 0.00859
202 Y 8(H ) 71 0.00282
203 Z 8(H ) 71 0.01144
204 D 0 8(H ) 72 0.00013
205 D+1 8(H ) 72 0.00002
206 D-1 8(H ) 72 0.00079
207 D+2 8(H ) 72 0.00041
208 D-2 8(H ) 72 0.00129
209 S 9(H ) 73 0.28123
210 S 9(H ) 74 0.45605
211 S 9(H ) 75 0.12314
212 X 9(H ) 76 0.00559
213 Y 9(H ) 76 0.00240
214 Z 9(H ) 76 0.00117
215 X 9(H ) 77 0.00414
216 Y 9(H ) 77 0.00729
217 Z 9(H ) 77 0.01145
218 D 0 9(H ) 78 0.00013
219 D+1 9(H ) 78 0.00061
220 D-1 9(H ) 78 0.00019
221 D+2 9(H ) 78 0.00103
222 D-2 9(H ) 78 0.00067
223 S 10(H ) 79 0.28123
224 S 10(H ) 80 0.45608
225 S 10(H ) 81 0.12314
226 X 10(H ) 82 0.00531
227 Y 10(H ) 82 0.00268
228 Z 10(H ) 82 0.00117
229 X 10(H ) 83 0.00440
230 Y 10(H ) 83 0.00701
231 Z 10(H ) 83 0.01145
232 D 0 10(H ) 84 0.00013
233 D+1 10(H ) 84 0.00058
234 D-1 10(H ) 84 0.00023
235 D+2 10(H ) 84 0.00111
236 D-2 10(H ) 84 0.00058
237 S 11(H ) 85 0.28123
238 S 11(H ) 86 0.45600
239 S 11(H ) 87 0.12316
240 X 11(H ) 88 0.00109
241 Y 11(H ) 88 0.00691
242 Z 11(H ) 88 0.00117
243 X 11(H ) 89 0.00859
244 Y 11(H ) 89 0.00283
245 Z 11(H ) 89 0.01144
246 D 0 11(H ) 90 0.00013
247 D+1 11(H ) 90 0.00002
248 D-1 11(H ) 90 0.00079
249 D+2 11(H ) 90 0.00041
250 D-2 11(H ) 90 0.00129
251 S 12(H ) 91 0.28123
252 S 12(H ) 92 0.45605
253 S 12(H ) 93 0.12314
254 X 12(H ) 94 0.00559
255 Y 12(H ) 94 0.00240
256 Z 12(H ) 94 0.00117
257 X 12(H ) 95 0.00414
258 Y 12(H ) 95 0.00729
259 Z 12(H ) 95 0.01145
260 D 0 12(H ) 96 0.00013
261 D+1 12(H ) 96 0.00061
262 D-1 12(H ) 96 0.00019
263 D+2 12(H ) 96 0.00103
264 D-2 12(H ) 96 0.00067
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.95956
Shell 2 Type: S in atom 1(C ) : 0.79424
Shell 3 Type: S in atom 1(C ) : 0.18769
Shell 4 Type: S in atom 1(C ) : 0.29540
Shell 5 Type: P in atom 1(C ) : 0.88418
Shell 6 Type: P in atom 1(C ) : 1.42478
Shell 7 Type: P in atom 1(C ) : 0.47219
Shell 8 Type: D in atom 1(C ) : 0.01896
Shell 9 Type: D in atom 1(C ) : 0.05894
Shell 10 Type: F in atom 1(C ) : 0.00894
Shell 11 Type: S in atom 2(C ) : 1.95956
Shell 12 Type: S in atom 2(C ) : 0.79424
Shell 13 Type: S in atom 2(C ) : 0.18769
Shell 14 Type: S in atom 2(C ) : 0.29560
Shell 15 Type: P in atom 2(C ) : 0.88417
Shell 16 Type: P in atom 2(C ) : 1.42482
Shell 17 Type: P in atom 2(C ) : 0.47225
Shell 18 Type: D in atom 2(C ) : 0.01895
Shell 19 Type: D in atom 2(C ) : 0.05894
Shell 20 Type: F in atom 2(C ) : 0.00894
Shell 21 Type: S in atom 3(C ) : 1.95956
Shell 22 Type: S in atom 3(C ) : 0.79424
Shell 23 Type: S in atom 3(C ) : 0.18770
Shell 24 Type: S in atom 3(C ) : 0.29528
Shell 25 Type: P in atom 3(C ) : 0.88419
Shell 26 Type: P in atom 3(C ) : 1.42481
Shell 27 Type: P in atom 3(C ) : 0.47209
Shell 28 Type: D in atom 3(C ) : 0.01896
Shell 29 Type: D in atom 3(C ) : 0.05893
Shell 30 Type: F in atom 3(C ) : 0.00894
Shell 31 Type: S in atom 4(C ) : 1.95956
Shell 32 Type: S in atom 4(C ) : 0.79424
Shell 33 Type: S in atom 4(C ) : 0.18769
Shell 34 Type: S in atom 4(C ) : 0.29540
Shell 35 Type: P in atom 4(C ) : 0.88418
Shell 36 Type: P in atom 4(C ) : 1.42478
Shell 37 Type: P in atom 4(C ) : 0.47219
Shell 38 Type: D in atom 4(C ) : 0.01896
Shell 39 Type: D in atom 4(C ) : 0.05894
Shell 40 Type: F in atom 4(C ) : 0.00894
Shell 41 Type: S in atom 5(C ) : 1.95956
Shell 42 Type: S in atom 5(C ) : 0.79424
Shell 43 Type: S in atom 5(C ) : 0.18769
Shell 44 Type: S in atom 5(C ) : 0.29560
Shell 45 Type: P in atom 5(C ) : 0.88417
Shell 46 Type: P in atom 5(C ) : 1.42482
Shell 47 Type: P in atom 5(C ) : 0.47225
Shell 48 Type: D in atom 5(C ) : 0.01895
Shell 49 Type: D in atom 5(C ) : 0.05894
Shell 50 Type: F in atom 5(C ) : 0.00894
Shell 51 Type: S in atom 6(C ) : 1.95956
Shell 52 Type: S in atom 6(C ) : 0.79424
Shell 53 Type: S in atom 6(C ) : 0.18770
Shell 54 Type: S in atom 6(C ) : 0.29528
Shell 55 Type: P in atom 6(C ) : 0.88419
Shell 56 Type: P in atom 6(C ) : 1.42481
Shell 57 Type: P in atom 6(C ) : 0.47209
Shell 58 Type: D in atom 6(C ) : 0.01896
Shell 59 Type: D in atom 6(C ) : 0.05893
Shell 60 Type: F in atom 6(C ) : 0.00894
Shell 61 Type: S in atom 7(H ) : 0.28123
Shell 62 Type: S in atom 7(H ) : 0.45608
Shell 63 Type: S in atom 7(H ) : 0.12314
Shell 64 Type: P in atom 7(H ) : 0.00917
Shell 65 Type: P in atom 7(H ) : 0.02286
Shell 66 Type: D in atom 7(H ) : 0.00263
Shell 67 Type: S in atom 8(H ) : 0.28123
Shell 68 Type: S in atom 8(H ) : 0.45600
Shell 69 Type: S in atom 8(H ) : 0.12316
Shell 70 Type: P in atom 8(H ) : 0.00917
Shell 71 Type: P in atom 8(H ) : 0.02286
Shell 72 Type: D in atom 8(H ) : 0.00263
Shell 73 Type: S in atom 9(H ) : 0.28123
Shell 74 Type: S in atom 9(H ) : 0.45605
Shell 75 Type: S in atom 9(H ) : 0.12314
Shell 76 Type: P in atom 9(H ) : 0.00917
Shell 77 Type: P in atom 9(H ) : 0.02288
Shell 78 Type: D in atom 9(H ) : 0.00264
Shell 79 Type: S in atom 10(H ) : 0.28123
Shell 80 Type: S in atom 10(H ) : 0.45608
Shell 81 Type: S in atom 10(H ) : 0.12314
Shell 82 Type: P in atom 10(H ) : 0.00917
Shell 83 Type: P in atom 10(H ) : 0.02286
Shell 84 Type: D in atom 10(H ) : 0.00263
Shell 85 Type: S in atom 11(H ) : 0.28123
Shell 86 Type: S in atom 11(H ) : 0.45600
Shell 87 Type: S in atom 11(H ) : 0.12316
Shell 88 Type: P in atom 11(H ) : 0.00917
Shell 89 Type: P in atom 11(H ) : 0.02286
Shell 90 Type: D in atom 11(H ) : 0.00263
Shell 91 Type: S in atom 12(H ) : 0.28123
Shell 92 Type: S in atom 12(H ) : 0.45605
Shell 93 Type: S in atom 12(H ) : 0.12314
Shell 94 Type: P in atom 12(H ) : 0.00917
Shell 95 Type: P in atom 12(H ) : 0.02288
Shell 96 Type: D in atom 12(H ) : 0.00264
Population of each type of angular moment orbitals:
Atom 1(C ) s: 3.2369 p: 2.7811 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 2(C ) s: 3.2371 p: 2.7812 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 3(C ) s: 3.2368 p: 2.7811 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 4(C ) s: 3.2369 p: 2.7811 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 5(C ) s: 3.2371 p: 2.7812 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 6(C ) s: 3.2368 p: 2.7811 d: 0.0779 f: 0.0089 g: 0.0000 h: 0.0000
Atom 7(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 8(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 9(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 10(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 11(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 12(H ) s: 0.8604 p: 0.0320 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 24.5840 p: 16.8792 d: 0.4832 f: 0.0536 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(C ) Population: 6.10487157 Net charge: -0.10487157
Atom 2(C ) Population: 6.10516606 Net charge: -0.10516606
Atom 3(C ) Population: 6.10469510 Net charge: -0.10469510
Atom 4(C ) Population: 6.10487210 Net charge: -0.10487210
Atom 5(C ) Population: 6.10516618 Net charge: -0.10516618
Atom 6(C ) Population: 6.10469511 Net charge: -0.10469511
Atom 7(H ) Population: 0.89511595 Net charge: 0.10488405
Atom 8(H ) Population: 0.89504437 Net charge: 0.10495563
Atom 9(H ) Population: 0.89510668 Net charge: 0.10489332
Atom 10(H ) Population: 0.89511585 Net charge: 0.10488415
Atom 11(H ) Population: 0.89504436 Net charge: 0.10495564
Atom 12(H ) Population: 0.89510665 Net charge: 0.10489335
Total net charge: 0.00000001
If outputting atom coordinates with charges to pvtz_benz.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