[root@192 Multiwfn_3.8_dev_bin_Linux]# Multiwfn Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.8(dev), release date: 2020-Dec-16 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) See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information Multiwfn official website: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.com/wfnbbs Multiwfn Chinese forum: http://bbs.keinsci.com/wfn ( The number of threads: 4 Current date: 2020-12-16 Time: 23:34:58 ) Input file path, for example E:\Amagami\Miya_Tachibana.wfn (Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cub/grd, etc.) Hint: Press ENTER button directly can select file in a GUI window. To reload the file last time used, simply input the letter "o". Input such as ?miku.fch can open the miku.fch in the same folder as the file last time used. examples/excit/N-phenylpyrrole.fch Please wait... Loading various information of the wavefunction The highest angular moment basis functions is D Loading basis set definition... Loading orbitals... Converting basis function information to GTF information... Generating density matrix based on SCF orbitals... Generating overlap matrix... Total/Alpha/Beta electrons: 76.0000 38.0000 38.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 20, Basis functions: 227, GTFs: 388 Total energy: -440.980447512431 Hartree, Virial ratio: 2.00965779 This is a restricted single-determinant wavefunction Orbitals from 1 to 38 are occupied Title line of this file: B3LYP/6-31G* opted Loaded examples/excit/N-phenylpyrrole.fch successfully! Formula: H9 C10 N1 Molecule weight: 143.18553 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 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 100 Other functions (Part 1) 200 Other functions (Part 2) 300 Other functions (Part 3) 18 ============ Electronic excitation analyses ============ -1 Check, modify and export configuration coefficients of an excitation 0 Return 1 Analyze and visualize hole-electron distribution, transition density, and transition electric/magnetic dipole moment density 2 Plot atom/fragment transition matrix of various kinds as heat map 3 Analyze charge-transfer based on density difference grid data (JCTC,7,2498) 4 Calculate delta_r index to measure charge-transfer length (JCTC,9,3118) 5 Calculate transition electric dipole moments between all states and electric dipole moment of each state 6 Generate natural transition orbitals (NTOs) 7 Calculate ghost-hunter index (JCC,38,2151) 8 Calculate interfragment charge transfer amount via IFCT method 9 Generate and export transition density matrix 10 Decompose transition dipole moment as molecular orbital pair contributions 11 Decompose transition dipole moment as basis function and atom contributions 12 Calculate Mulliken atomic transition charges 13 Generate natural orbitals of specific excited states 14 Calculate lambda index to characterize electron excitation (JCP,128,044118) 15 Print major MO transitions in all excited states 4 Initializing data, please wait... Please input path of Gaussian/ORCA output file or plain text file, electron excitation information will be loaded from this file e.g. C:\lovelive\sunshine\yosoro.out Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded examples/excit/N-phenylpyrrole.out This file is recognized as a Gaussian output file There are 5 excited states, loading basic information... Summary of excited states: State: 1 Exc. Energy: 5.061 eV Multi.: 1 MO pairs: 2547 State: 2 Exc. Energy: 5.074 eV Multi.: 1 MO pairs: 2143 State: 3 Exc. Energy: 5.245 eV Multi.: 1 MO pairs: 2286 State: 4 Exc. Energy: 5.936 eV Multi.: 1 MO pairs: 792 State: 5 Exc. Energy: 5.967 eV Multi.: 1 MO pairs: 1734 Please input index of the excited states that you want to calculate delta_r e.g. 1-6,10,15-20 Note: If only one state is selected, the delta_r can be further decomposed as orbital pair contribution 1-5 Calculating, please wait... Excited state 1: Delta_r = 1.499249 Bohr, 0.793368 Angstrom Excited state 2: Delta_r = 3.489064 Bohr, 1.846333 Angstrom Excited state 3: Delta_r = 4.641132 Bohr, 2.455982 Angstrom Excited state 4: Delta_r = 5.869424 Bohr, 3.105966 Angstrom Excited state 5: Delta_r = 7.091127 Bohr, 3.752463 Angstrom

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