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Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.7(dev), release date: 2019-Dec-17
Project leader: 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)
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads: 12 Current date: 2019-12-24 Time: 08:37:08 )
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...
Generating overlap matrix...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix based on SCF orbitals...
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: -564.123900137276 Hartree, Virial ratio: 2.00699811
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_anthraceneBN
Loaded pvtz_anthraceneBN.fchk successfully!
Formula: H10 B7 N7
Molecule weight: 183.80330
Point group: C2v
************ 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 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 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 extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
19 Orbital localization analysis
20 Visual study of weak interaction
21 Energy decomposition analysis
100 Other functions (Part 1) 200 Other functions (Part 2)
Nucleus list:
1(B ) --> Charge: 5.000000 x,y,z(Bohr): 4.736925 2.775747 0.002053
2(H ) --> Charge: 1.000000 x,y,z(Bohr): 4.769093 5.024371 0.002751
3(B ) --> Charge: 5.000000 x,y,z(Bohr): -0.000170 2.765810 -0.003281
4(H ) --> Charge: 1.000000 x,y,z(Bohr): 0.000172 5.012552 -0.004563
5(B ) --> Charge: 5.000000 x,y,z(Bohr): -4.737424 2.775612 -0.001058
6(H ) --> Charge: 1.000000 x,y,z(Bohr): -4.769751 5.024239 -0.001312
7(B ) --> Charge: 5.000000 x,y,z(Bohr): -7.123881 -1.328032 0.004324
8(H ) --> Charge: 1.000000 x,y,z(Bohr): -9.079019 -2.445832 0.008295
9(B ) --> Charge: 5.000000 x,y,z(Bohr): -2.376005 -1.339045 -0.002578
10(B ) --> Charge: 5.000000 x,y,z(Bohr): 2.376346 -1.339293 -0.000861
11(B ) --> Charge: 5.000000 x,y,z(Bohr): 7.124071 -1.327592 0.001231
12(H ) --> Charge: 1.000000 x,y,z(Bohr): 9.079266 -2.445330 0.000852
13(N ) --> Charge: 7.000000 x,y,z(Bohr): 7.037689 1.374262 0.003199
14(H ) --> Charge: 1.000000 x,y,z(Bohr): 8.677138 2.338004 0.005779
15(N ) --> Charge: 7.000000 x,y,z(Bohr): 2.367293 1.417668 -0.000717
16(N ) --> Charge: 7.000000 x,y,z(Bohr): -2.367556 1.417917 -0.004189
17(N ) --> Charge: 7.000000 x,y,z(Bohr): -7.037980 1.373950 0.002342
18(H ) --> Charge: 1.000000 x,y,z(Bohr): -8.677532 2.337507 0.005526
19(N ) --> Charge: 7.000000 x,y,z(Bohr): -4.768632 -2.628522 0.000954
20(H ) --> Charge: 1.000000 x,y,z(Bohr): -4.798751 -4.531136 0.002492
21(N ) --> Charge: 7.000000 x,y,z(Bohr): 0.000269 -2.635309 -0.004281
22(H ) --> Charge: 1.000000 x,y,z(Bohr): 0.000544 -4.539808 -0.001411
23(N ) --> Charge: 7.000000 x,y,z(Bohr): 4.768891 -2.628474 0.000126
24(H ) --> Charge: 1.000000 x,y,z(Bohr): 4.799706 -4.531046 0.000404
Note: Orbital 47 is HOMO, energy: -0.258788 a.u. -7.041986 eV
Orbital 48 is LUMO, energy: -0.015021 a.u. -0.408736 eV
HOMO-LUMO gap: 0.243767 a.u. 6.633249 eV 640.011402 kJ/mol
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