Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2024-May-17
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED IN MAIN TEXT*** if Multiwfn is used 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: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

( Number of parallel threads:   6  Current date: 2024-05-28  Time: 21:45:36 )

Warning: You should set OMP_STACKSIZE environment variable as mentioned in Section 2.1.2 of Multiwfn manual!

Please wait...

Total energy:   -1893.423557229440 Hartree,   Virial ratio:  2.00336470
Total/Alpha/Beta electrons:    182.0000     91.0000     91.0000
Number of orbital:    91,  Atoms:     36,  GTFs:    962
This is restricted closed-shell single-determinant wavefunction

Loaded ac.wfx successfully!

Formula: H13 C16 N1 O4 Cl2      Total atoms:      36
Molecule weight:       354.18520 Da
Point group: C1

"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 calculation of 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        22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
26 Structure and geometry related analyses
100 Other functions (Part 1)            200 Other functions (Part 2)
300 Other functions (Part 3)
4
-10 Return to main menu
-2 Obtain deformation property
-1 Obtain promolecule property
0 Set custom operation
             ----------- Available real space functions -----------
1 Electron density (rho)     2 Gradient norm of rho     3 Laplacian of rho
4 Value of orbital wavefunction         44 Orbital probability density
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG)       14 RDG with promolecular approximation
15 Sign(lambda2)*rho      16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point:   0.00000   0.00000   0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point:   0.00000   0.00000   0.00000
20 Electron delocal. range func. EDR(r;d)  21 Orbital overlap dist. func. D(r)
22 Delta-g (promolecular approximation)    23 Delta-g (Hirshfeld partition)
24 Interaction region indicator (IRI)    25 van der Waals potential (probe=C )
100 User-defined function (iuserfunc=    0), see Section 2.7 of manual
-2
Running: mkdir wfntmp
All atom .wfn files needed have already presented in "atomwfn" folder, we will not calculate them
mkdir: cannot create directory ‘atomwfn’: File exists
Deleting wfntmp/*.gjf

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 10, file /home/thangavel/Desktop/Multiwfn_3.8_dev_bin_Linux/wfntmp/Cl.wfn
Image              PC                Routine            Line        Source             
Multiwfn           00000000020DAC4B  Unknown               Unknown  Unknown
Multiwfn           00000000020F9440  Unknown               Unknown  Unknown
Multiwfn           000000000072B57C  Unknown               Unknown  Unknown
Multiwfn           000000000055F970  Unknown               Unknown  Unknown
Multiwfn           000000000087E8D2  Unknown               Unknown  Unknown
Multiwfn           000000000085AE6F  Unknown               Unknown  Unknown
Multiwfn           0000000000431822  Unknown               Unknown  Unknown
libc-2.31.so       00007FCFD2BDB083  __libc_start_main     Unknown  Unknown

I can only suggest removing "atomwfn" and "wfntmp" subfolders from current folder if they exist, and move "atomwfn" in "examples" to current folder, and retry and check what happens.

( Number of parallel threads:   6  Current date: 2024-05-21  Time: 17:30:19 )

Warning: You should set OMP_STACKSIZE environment variable as mentioned in Section 2.1.2 of Multiwfn manual!

Please wait...

Total energy:   -1893.423557229440 Hartree,   Virial ratio:  2.00336470
Total/Alpha/Beta electrons:    182.0000     91.0000     91.0000
Number of orbital:    91,  Atoms:     36,  GTFs:    962
This is restricted closed-shell single-determinant wavefunction

Loaded ac.wfx successfully!

Formula: H13 C16 N1 O4 Cl2      Total atoms:      36
Molecule weight:       354.18520 Da
Point group: C1

"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 calculation of 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        22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
26 Structure and geometry related analyses
100 Other functions (Part 1)            200 Other functions (Part 2)
300 Other functions (Part 3)
4
-10 Return to main menu
-2 Obtain deformation property
-1 Obtain promolecule property
0 Set custom operation
             ----------- Available real space functions -----------
1 Electron density (rho)     2 Gradient norm of rho     3 Laplacian of rho
4 Value of orbital wavefunction         44 Orbital probability density
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG)       14 RDG with promolecular approximation
15 Sign(lambda2)*rho      16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point:   0.00000   0.00000   0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point:   0.00000   0.00000   0.00000
20 Electron delocal. range func. EDR(r;d)  21 Orbital overlap dist. func. D(r)
22 Delta-g (promolecular approximation)    23 Delta-g (Hirshfeld partition)
24 Interaction region indicator (IRI)    25 van der Waals potential (probe=C )
100 User-defined function (iuserfunc=    0), see Section 2.7 of manual
-2
Running: mkdir wfntmp
mkdir: cannot create directory ‘atomwfn’: File exists
All atom .wfn files needed have already presented in "atomwfn" folder, we will not calculate them
Deleting wfntmp/*.gjf

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 10, file /home/thangavel/Desktop/Multiwfn_3.8_dev_bin_Linux/wfntmp/Cl.wfn
Image              PC                Routine            Line        Source             
Multiwfn           00000000020DAC4B  Unknown               Unknown  Unknown
Multiwfn           00000000020F9440  Unknown               Unknown  Unknown
Multiwfn           000000000072B57C  Unknown               Unknown  Unknown
Multiwfn           000000000055F970  Unknown               Unknown  Unknown
Multiwfn           000000000087E8D2  Unknown               Unknown  Unknown
Multiwfn           000000000085AE6F  Unknown               Unknown  Unknown
Multiwfn           0000000000431822  Unknown               Unknown  Unknown
libc-2.31.so       00007FE9474B1083  __libc_start_main     Unknown  Unknown
Multiwfn           0000000000431729  Unknown               Unknown  Unknown