Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.7(dev), release date: 2019-Dec-5 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: //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: 2019-12-09 Time: 21:39:06 ) Input file path, for example E:\Otoboku\Mariya_Mikado.wfn (Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, etc.) Hint: Press ENTER button directly can select file in a GUI window. To reload th e 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. C:\Users\Sobereva\Desktop\td.fch Please wait... Loading various information of the wavefunction The highest angular moment basis functions is P Loading basis set definition... Loading orbitals... Converting basis function information to GTF information... Generating overlap matrix... Generating density matrix based on SCF orbitals... Total/Alpha/Beta electrons: 176.0000 88.0000 88.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 63, Basis functions: 174, GTFs: 1044 Total energy: -228.936647004264 Hartree, Virial ratio: 0.91613345 This is a restricted single-determinant wavefunction Orbitals from 1 to 88 are occupied Title line of this file: Title Card Required Loading electron density functions (EDF) information from built-in EDF library. .. The library is freely available at https://github.com/zorkzou/Molden2AIM C ( 1) Core electrons: 2 EDF primitive GTFs: 19 C ( 2) Core electrons: 2 EDF primitive GTFs: 19 C ( 3) Core electrons: 2 EDF primitive GTFs: 19 C ( 4) Core electrons: 2 EDF primitive GTFs: 19 C ( 5) Core electrons: 2 EDF primitive GTFs: 19 C ( 6) Core electrons: 2 EDF primitive GTFs: 19 C ( 7) Core electrons: 2 EDF primitive GTFs: 19 C ( 8) Core electrons: 2 EDF primitive GTFs: 19 C ( 9) Core electrons: 2 EDF primitive GTFs: 19 C ( 10) Core electrons: 2 EDF primitive GTFs: 19 C ( 11) Core electrons: 2 EDF primitive GTFs: 19 C ( 13) Core electrons: 2 EDF primitive GTFs: 19 C ( 14) Core electrons: 2 EDF primitive GTFs: 19 C ( 15) Core electrons: 2 EDF primitive GTFs: 19 C ( 24) Core electrons: 2 EDF primitive GTFs: 19 C ( 25) Core electrons: 2 EDF primitive GTFs: 19 C ( 26) Core electrons: 2 EDF primitive GTFs: 19 C ( 27) Core electrons: 2 EDF primitive GTFs: 19 C ( 29) Core electrons: 2 EDF primitive GTFs: 19 C ( 31) Core electrons: 2 EDF primitive GTFs: 19 C ( 34) Core electrons: 2 EDF primitive GTFs: 19 C ( 35) Core electrons: 2 EDF primitive GTFs: 19 C ( 36) Core electrons: 2 EDF primitive GTFs: 19 C ( 37) Core electrons: 2 EDF primitive GTFs: 19 C ( 39) Core electrons: 2 EDF primitive GTFs: 19 C ( 41) Core electrons: 2 EDF primitive GTFs: 19 C ( 44) Core electrons: 2 EDF primitive GTFs: 19 C ( 46) Core electrons: 2 EDF primitive GTFs: 19 C ( 48) Core electrons: 2 EDF primitive GTFs: 19 C ( 50) Core electrons: 2 EDF primitive GTFs: 19 C ( 52) Core electrons: 2 EDF primitive GTFs: 19 C ( 54) Core electrons: 2 EDF primitive GTFs: 19 C ( 56) Core electrons: 2 EDF primitive GTFs: 19 C ( 57) Core electrons: 2 EDF primitive GTFs: 19 S ( 58) Core electrons: 10 EDF primitive GTFs: 25 C ( 59) Core electrons: 2 EDF primitive GTFs: 19 C ( 61) Core electrons: 2 EDF primitive GTFs: 19 The number of total inner-core electrons: 82 The number of total EDF primitive GTFs: 709 Loading EDF library finished! Loaded C:\Users\Sobereva\Desktop\td.fch successfully! Formula: H26 C36 S1 Molecule weight: 490.65664 Point group: C1 ************ 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) 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 tra nsition 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) 2 Below kinds of files are acceptable (1) Gaussian/ORCA output file of electron excitation task (2) Gaussian output file of electron excitation task with IOp(6/8=3) (3) tdmat.txt, which contains transition density matrix (4) One of AAtrdip.txt, AAtrdipX.txt, AAtrdipY.txt, AAtrdipZ.txt, which contain s atom transition dipole moment matrix (5) atmCTmat.txt, which contains atom-atom charge transfer matrix Please input the file path, e.g. C:\ltwd\excit.out. Input 0 can return C:\Users\Sobereva\Desktop\td.out This is a Gaussian output file with transition density matrix Loading transition density matrix... Select the way of constructing atom transition matrix based on transition densi ty matrix (TDM), see manual for detail 1: Sum of square of TDM elements 2: Square root of sum of square of TDM elements 3: Sum of absolute value of TDM elements 4: Proposed in Chem. Rev., 102, 3171 (2002) 1 The number of non-hydrogen atoms: 37 Sum of all elements (including hydrogens): 1.99996241 Maximum and minimum (including hydrogens): 0.07142237 0.00000000 Sum of all elements (without hydrogens): 1.99366997 Maximum and minimum (without hydrogens): 0.07142237 0.00000001 ============ Plotting atom or fragment transition matrix ============ -1 Define fragments 0 Return 1 Show transition matrix map 2 Save transition matrix map to a graphical file in current folder 3 Export transition density matrix to tmat.txt in current folder 4 Toggle if taking hydrogens into account, current: No 5 Change lower and upper limit of color scale, current: 0.0000 to 0.0714 6 Set the number of interpolation steps between grids, current: 10 7 Set stepsize between labels, current: 4 8 Switch if normalizing the sum of all elements to unity, current: No 9 Set color transition, current: Rainbow & white/black for out-of-limit data 1

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