Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.7(dev), release date: 2020-Feb-7 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: 4 Current date: 2020-02-08 Time: 04:44:36 ) Input file path, for example E:\Fate_Zero\Saber.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:\ORCAtest\H2CO\t.gbw Please wait... Running: D:\study\orca\orca_2mkl.exe "C:\ORCAtest\H2CO\t" -molden > NUL Loading various information of the wavefunction This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied... Loading basis set definition... The highest angular moment basis functions is D All D basis functions are spherical harmonic type Loading orbitals... The actual number of orbitals read: 38 Converting basis function information to GTF information... Generating overlap matrix... Back converting basis function information from Cartesian to spherical type... Generating density matrix... Total/Alpha/Beta electrons: 16.0000 8.0000 8.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 4, Basis functions: 38, GTFs: 64 This is restricted single-determinant wavefunction Orbitals from 1 to 8 are occupied Deleting C:\ORCAtest\H2CO\t.molden.input Loaded C:\ORCAtest\H2CO\t.gbw successfully! Formula: H2 C1 O1 Molecule weight: 30.02598 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) 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 5 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 C:\ORCAtest\H2CO\t.out This file is recognized as an ORCA output file There are 5 excited states, loading basic information... Load which kind of excited states? 1: Singlet 3: Triplet 3 Loading configuration coefficients... Summary of excited states: Exc.state# Exc.energy(eV) Multi. MO pairs Normalization 1 3.29800 3 29 0.500000 2 5.85900 3 60 0.500000 3 7.54900 3 52 0.500000 4 7.86200 3 37 0.500000 5 9.12600 3 60 0.500000 Please select a task: 1 Output transition dipole moments to screen 2 Output transition dipole moments to transdipmom.txt in current folder 3 Generate input file of SOS module of Multiwfn as SOS.txt in current folder 4 Output electric dipole moment of each excited state to dipmom.txt in current folder 1 Stage 1: Reloading input file and meantime generating dipole moment integral ma trix... Running: D:\study\orca\orca_2mkl.exe "C:\ORCAtest\H2CO\t" -molden > NUL Deleting C:\ORCAtest\H2CO\t.molden.input Stage 2: Calculating dipole moment integrals between all MOs... (Stage 2 took up wall clock time 0s) Stage 3: Calculating transition dipole moment between excited states... (Stage 3 took up wall clock time 0s) Ground state dipole moment in X,Y,Z: -0.000000 -0.000000 -0.850516 a.u. Transition dipole moment between ground state (0) and excited states (a.u.) i j X Y Z Diff.(eV) Oscil.str 0 1 0.0000000 0.0000000 -0.0000000 3.29800 0.00000 0 2 0.0000000 -0.0000000 1.6045889 5.85900 0.36958 0 3 -0.0000000 -1.1386004 0.0000000 7.54900 0.23977 0 4 -0.1995588 0.0000000 0.0000000 7.86200 0.00767 0 5 0.0000000 -0.0000000 -1.2814010 9.12600 0.36712 Note: In below output the case of i=j corresponds to electronic contribution to dipole moment of excited state i Transition dipole moment between excited states (a.u.): i j X Y Z Diff.(eV) Oscil.str 1 1 0.0000000 -0.0000000 -0.1620557 0.00000 0.00000 1 2 0.0000000 0.0000000 0.0000000 2.56100 0.00000 1 3 0.0159702 0.0000000 -0.0000000 4.25100 0.00003 1 4 0.0000000 -0.0303435 0.0000000 4.56400 0.00010 1 5 -0.0000000 -0.0000000 0.0000000 5.82800 0.00000 2 2 0.0000000 -0.0000000 -0.0947876 0.00000 0.00000 2 3 -0.0000000 -0.0298428 0.0000000 1.69000 0.00004 2 4 -0.2158299 -0.0000000 -0.0000000 2.00300 0.00229 2 5 0.0000000 -0.0000000 -0.0354103 3.26700 0.00010 3 3 -0.0000000 -0.0000001 1.6570332 0.00000 0.00000 3 4 0.0000000 0.0000000 -0.0000000 0.31300 0.00000 3 5 0.0000000 2.2413143 0.0000000 1.57700 0.19409 4 4 0.0000000 -0.0000000 0.5244310 0.00000 0.00000 4 5 -0.0005292 -0.0000000 0.0000000 1.26400 0.00000 5 5 -0.0000000 0.0000001 1.5470200 0.00000 0.00000