Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.7(dev), release date: 2020-Feb-24 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: 2020-02-24 Time: 19:50:54 ) Input file path, for example E:\Gokukoku\Kazumi_Schlierenzauer.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 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. examples\excit\NTO\uracil.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 overlap matrix... Generating density matrix based on SCF orbitals... Total/Alpha/Beta electrons: 58.0000 29.0000 29.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 12, Basis functions: 128, GTFs: 240 Total energy: -414.188901142664 Hartree, Virial ratio: 2.00863365 This is a restricted single-determinant wavefunction Orbitals from 1 to 29 are occupied Title line of this file: B3LYP/6-31G* opted Loaded examples\excit\NTO\uracil.fch successfully! Formula: H4 C4 N2 O2 Molecule weight: 112.08676 Point group: Cs ************ 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) 15 Print major MO transitions in all excited states 6 Please input path of Gaussian/ORCA output file or plain text file, electron exc itation 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\NTO\uracil.out This file is recognized as a Gaussian output file There are 3 excited states, loading basic information... Summary of excited states: State: 1 Exc. Energy: 4.797 eV Multi.: 1 MO pairs: 954 State: 2 Exc. Energy: 5.422 eV Multi.: 1 MO pairs: 1824 State: 3 Exc. Energy: 6.018 eV Multi.: 1 MO pairs: 846 Perform the analysis for which excited state? e.g. 2 3 Loading configuration coefficients of excited state 3... The sum of square of excitation coefficients: 0.500203 The negative of the sum of square of de-excitation coefficients: -0.000196 The sum of above two values 0.500007 The highest 10 eigenvalues of occupied NTOs: 0.000006 0.000007 0.000015 0.000016 0.000024 0.000063 0.000121 0.000582 0.134025 0.865529 The highest 10 eigenvalues of virtual NTOs: 0.865529 0.134025 0.000582 0.000121 0.000063 0.000024 0.000016 0.000015 0.000007 0.000006 0 Return 1 Output NTO orbitals to .molden file 2 Output NTO orbitals to .fch file 2 Input the file path to output, e.g. C:\S1.fch S3.fch Exporting .fch file finished! The "Total SCF Density" field in this file corres ponds to density matrix at current level Exporting Molden input file finished! Now you can load the newly generated .fch file to visualize NTOs Reloading examples\excit\NTO\uracil.fch to recover initial status... Loading finished!

map