Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.7(dev), release date: 2020-Feb-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: //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: 2020-02-17 Time: 18:18:51 ) Input file path, for example E:\Strawberry_Panic\Chikaru_Minamoto.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. D:\CM\my_program\Multiwfn\CsF.xyz Please wait... Title line: Generated by Multiwfn Totally 2 atoms Loaded D:\CM\my_program\Multiwfn\CsF.xyz successfully! Formula: F1 Cs1 Molecule weight: 151.90385 Point group: Civ ************ 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) 100 ============ Other functions (Part 1) ============ 0 Return 1 Draw scatter graph between two functions and generate their cube files 2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs 3 Calculate molecular van der Waals Volume 4 Integrate a function in whole space 5 Show overlap integral between alpha and beta orbitals 6 Monitor SCF convergence process of Gaussian 8 Generate Gaussian input file with initial guess from fragment wavefunctions 9 Evaluate interatomic connectivity and atomic coordination number 11 Calculate overlap and centroid distance between two orbitals 12 Perform biorthogonalization between alpha and beta orbitals 13 Calculate HOMA and Bird aromaticity index 14 Calculate LOLIPOP (LOL Integrated Pi Over Plane) 15 Calculate intermolecular orbital overlap 16 Calculate various quantities in conceptual density functional theory (CDFT) 18 Yoshizawa's electron transport route analysis 19 Generate promolecular .wfn file from fragment wavefunctions 20 Calculate Hellmann-Feynman forces 21 Calculate properties based on geometry information for specific atoms 22 Detect pi orbitals, set occupation numbers and calculate pi composition 23 Fit function distribution to atomic value 24 Obtain NICS_ZZ value for non-planar or tilted system 0 ************ 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) 200 ============ Other functions (Part 2) ============ 0 Return 1 Calculate core-valence bifurcation (CVB) index and related quantities 2 Calculate atomic and bond dipole moments in Hilbert space 3 Generate cube file for multiple orbital wavefunctions 4 Generate iso-chemical shielding surfaces (ICSS) and related quantities 5 Plot radial distribution function for a real space function 6 Analyze correspondence between orbitals in two wavefunctions 7 Parse output of (hyper)polarizability task of Gaussian 8 Study (hyper)polarizability by sum-over-states (SOS) method 9 Calculate average bond length and average coordinate number 10 Output various kinds of integral between orbitals 11 Calculate center, the first and second moments of a real space function 12 Calculate energy index (EI) or bond polarity index (BPI) 13 Evaluate orbital contributions to density difference or other grid data 14 Domain analysis (Obtaining properties within isosurfaces of a function) 15 Calculate electron correlation index (PCCP, 18, 24015) 16 Generate natural orbitals based on the density matrix in .fch/.fchk file 17 Calculate Coulomb and exchange integrals between two orbitals 18 Calculate bond length/order alternation (BLA/BOA) 19 AV1245 (Used for calculating aromaticity for large ring) 20 Bond order density (BOD) and natural adaptive orbital (NAdO) analyses 0 ************ 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) 100 ============ Other functions (Part 1) ============ 0 Return 1 Draw scatter graph between two functions and generate their cube files 2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs 3 Calculate molecular van der Waals Volume 4 Integrate a function in whole space 5 Show overlap integral between alpha and beta orbitals 6 Monitor SCF convergence process of Gaussian 8 Generate Gaussian input file with initial guess from fragment wavefunctions 9 Evaluate interatomic connectivity and atomic coordination number 11 Calculate overlap and centroid distance between two orbitals 12 Perform biorthogonalization between alpha and beta orbitals 13 Calculate HOMA and Bird aromaticity index 14 Calculate LOLIPOP (LOL Integrated Pi Over Plane) 15 Calculate intermolecular orbital overlap 16 Calculate various quantities in conceptual density functional theory (CDFT) 18 Yoshizawa's electron transport route analysis 19 Generate promolecular .wfn file from fragment wavefunctions 20 Calculate Hellmann-Feynman forces 21 Calculate properties based on geometry information for specific atoms 22 Detect pi orbitals, set occupation numbers and calculate pi composition 23 Fit function distribution to atomic value 24 Obtain NICS_ZZ value for non-planar or tilted system 16 ---- Calculate various quantities in conceptual density functional theory ---- 0 Return 1 Generate .wfn files for N, N+1, N-1 electrons states 2 Calculate various quantitative indices 3 Calculate grid data of Fukui function and dual descriptor 1 Input Gaussian keywords used for single point task, e.g. PBE1PBE/def2SVP You can also meantime add some keywords for facilitating SCF convergence If press ENTER button directly, B3LYP/6-31G* will be employed B3LYP/def2SVP Input the net charge and spin multiplicity for N electrons state, e.g. 0 1 Note: If pressing ENTER button directly, (0 1), (-1 2) and (1 2) will be employ ed for N, N+1 and N-1 states, respectively Generating N.gjf... Generating N+1.gjf... Generating N-1.gjf... Gaussian input files for all states have been generated in current folder Do you want to invoke Gaussian to calculate these .gjf files now to yield .wfn files, and then automatically delete the .gjf and .out files? (y/n) y Running: D:\study\G16W\g16.exe "N.gjf" "N.out" Deleting N.gjf N.out Now current folder should contain N.wfn Running: D:\study\G16W\g16.exe "N+1.gjf" "N+1.out" Deleting N+1.gjf N+1.out Now current folder should contain N+1.wfn Running: D:\study\G16W\g16.exe "N-1.gjf" "N-1.out" Deleting N-1.gjf N-1.out Now current folder should contain N-1.wfn Since N.wfn, N+1.wfn and N-1.wfn have been successfully generated, now you can use option 2 or 3 to start the analysis

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