Multiwfn -- A Multifunctional Wavefunction Analyzer (for Windows 64bit) Version 3.6(dev), release date: 2018-Aug-22 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: 2018-08-24 Time: 16:18:35 ) Input file path, for example E:\Blue_Drop\Hagino_Senkouji.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\1.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: 74.0000 37.0000 37.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 15, Basis functions: 160, GTFs: 300 Total energy: -569.252419317923 Hartree, Virial ratio: 2.00802049 This is a restricted single-determinant wavefunction Orbitals from 1 to 37 are occupied Title line of this file: Title Card Required Loaded C:\Users\Sobereva\Desktop\1.fch successfully! Formula: H5 C7 F3 Molecule weight: 146.10980 ************ 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/Partial/Overlap population density-of-states (DOS) 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 (Part1) 200 Other functions (Part2) 12 If this module is used in your research, one should also cite below paper, whic h described the basic algorithm of this module Tian Lu, Feiwu Chen, Quantitative analysis of molecular surface based on improv ed Marching Tetrahedra algorithm, J. Mol. Graph. Model., 38, 314-323 (2012) ============= Quantitative Molecular Surface Analysis ============= -1 Return to main menu 0 Start analysis now! 1 Select the way to define surface, current: Electron density, iso: 0.00100 2 Select mapped function, current: Electrostatic potential (ESP) 3 Spacing of grid points for generating molecular surface: 0.250000 4 Advanced options 5 If load mapped function values from external file, current: No 0 Note: Virtual orbitals higher than LUMO+10 have been discarded for saving compu tational time Spatial range of grid data: X is from -9.4116 to 11.4790 Bohr Y is from -9.1621 to 9.1619 Bohr Z is from -5.4840 to 5.8265 Bohr The number of point in x,y,z: 85 74 46 Total: 289340 Calculating grid data of electron density... Calculating grid data of the real space function... Note: All exponential functions exp(x) with x< -40.000 will be ignored Progress: [##################################################] 100.00 % \ Calculation of grid data took up wall clock time 1s The number of boundary cubes: 13054 The number of corners of boundary cubes: 26099 Generating isosurface by Marching Tetrahedra algorithm, please wait... The number of surface vertices (V): 40246 The number of surface edges (E): 120732 The number of triangular facets (F): 80488 V+F-E-2= 0 Volume enclosed by the isosurface: 1002.46658 Bohr^3 ( 148.55025 Angstrom^3) Eliminating redundant surface vertices... After elimination, V= 12044, E= 36126, F= 24084, V+F-E-2= 0 Isosurface area: 564.71663 Bohr^2 ( 158.13678 Angstrom^2) Calculating electrostatic potential at surface vertices, please wait patiently Note: Albeit current file type is fch/fchk and "cubegenpath" parameter in setti ngs.ini has been defined, the cubegen cannot be found, therefore electrostatic p otential will still be calculated using internal code of Multiwfn Progress: [##################################################] 100.00 % \ Calculation of mapped function took up wall clock time 109s Global surface minimum: -0.025329 a.u. at -3.150522 -1.451128 -0.002578 Ang Global surface maximum: 0.032032 a.u. at 2.497582 3.026491 -0.156349 Ang The number of surface minima: 9 # a.u. eV kcal/mol X/Y/Z coordinate(Angstrom) * 1 -0.02532904 -0.689238 -15.894224 -3.150522 -1.451128 -0.002578 2 -0.02532360 -0.689090 -15.890815 -3.241573 1.399199 0.022451 3 -0.02510282 -0.683083 -15.752271 -2.704398 -2.181954 0.025496 4 -0.02510114 -0.683037 -15.751216 -2.704932 2.182809 0.025061 5 -0.00503996 -0.137144 -3.162628 0.828784 -0.883823 1.974479 6 -0.00506551 -0.137840 -3.178660 0.825590 0.833913 1.969398 7 -0.00624531 -0.169944 -3.918996 0.978346 -0.607714 -1.976109 8 -0.00628063 -0.170905 -3.941160 0.966714 0.705643 -1.985962 9 0.01350521 0.367495 8.474652 5.082632 0.053047 -0.382783 The number of surface maxima: 12 # a.u. eV kcal/mol X/Y/Z coordinate(Angstrom) 1 -0.01934759 -0.526475 -12.140805 -4.028352 -0.066488 0.024737 2 0.00599881 0.163236 3.764312 -1.673029 -1.144120 1.530931 3 0.00599878 0.163235 3.764297 -1.673029 1.163840 1.522676 4 -0.01631844 -0.444047 -10.239987 -1.566291 -3.835671 -0.003261 5 0.00601162 0.163584 3.772350 -1.622917 -1.226301 -1.528937 6 0.00597845 0.162682 3.751535 -1.620692 1.237178 -1.526712 7 -0.01632411 -0.444202 -10.243543 -1.577271 3.831816 -0.003874 8 0.00236566 0.064373 1.484478 0.022821 0.038352 -1.746252 9 0.00283649 0.077185 1.779924 0.073870 0.049578 1.733134 10 0.03201133 0.871073 20.087428 2.551887 -2.969403 -0.110956 * 11 0.03203202 0.871635 20.100410 2.497582 3.026491 -0.156349 12 0.02523157 0.686586 15.833062 4.045641 -0.058608 2.301187 ================= Summary of surface analysis ================= Volume: 1002.46658 Bohr^3 ( 148.55025 Angstrom^3) Estimated density according to mass and volume (M/V): 1.6333 g/cm^3 Minimal value: -15.89422 kcal/mol Maximal value: 20.10041 kcal/mol Overall surface area: 564.71663 Bohr^2 ( 158.13678 Angstrom^2) Positive surface area: 328.94957 Bohr^2 ( 92.11527 Angstrom^2) Negative surface area: 235.76706 Bohr^2 ( 66.02151 Angstrom^2) Overall average value: 0.00252346 a.u. ( 1.58350 kcal/mol) Positive average value: 0.01432093 a.u. ( 8.98653 kcal/mol) Negative average value: -0.01393674 a.u. ( -8.74545 kcal/mol) Overall variance (sigma^2_tot): 0.00014389 a.u.^2 ( 56.65802 (kcal/mol)^2) Positive variance: 0.00008253 a.u.^2 ( 32.49657 (kcal/mol)^2) Negative variance: 0.00006136 a.u.^2 ( 24.16145 (kcal/mol)^2) Balance of charges (nu): 0.24458946 Product of sigma^2_tot and nu: 0.00003519 a.u.^2 ( 13.85796 (kcal/mol)^2) Internal charge separation (Pi): 0.01391233 a.u. ( 8.73013 kcal/mol) Surface analysis finished! The total wall clock time passed during the task: 111s