Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.7(dev), release date: 2019-Jun-13 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: 2019-06-15 Time: 18:13:03 ) OpenMP stacksize for each thread: 190.73 MB Input file path, for example E:\Real_world\sell-moe-kun.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.out Please wait... Loaded C:\Users\Sobereva\Desktop\1.out successfully! ************ 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 (Part1) 200 Other functions (Part2) 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 Calculate (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) 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 7 Note: This function only works for "polar" tasks of Gaussian 09 with #P Select the type of your Gaussian task by option 1~6. 2,4,6 only give polarizabi lity (alpha), the others also give hyperpolarizability (beta). -1 can be chosen only if CPHF=RdFreq or polar=DCSHG is used -3 Set the unit in the output, current: a.u. -2 Set the output destination, current: Output to screen -1 Toggle if load frequency-dependent result for option 1, current: No 0 Return 1 "Polar" + analytic 3-order deriv. (HF/DFT/Semi-empirical) 2 "Polar" + analytic 2-order deriv. (MP2...) 3 "Polar=Cubic" + analytic 2-order deriv. 4 "Polar" + analytic 1-order deriv. (CISD,QCISD,CCSD,MP3,MP4(SDQ)...) 5 "Polar=DoubleNumer" or "Polar=EnOnly" + analytic 1-order deriv. 6 "Polar" + energy only (CCSD(T),QCISD(T),MP4(SDTQ),MP5...) -1 Select the type of your Gaussian task by option 1~6. 2,4,6 only give polarizabi lity (alpha), the others also give hyperpolarizability (beta). -1 can be chosen only if CPHF=RdFreq or polar=DCSHG is used -3 Set the unit in the output, current: a.u. -2 Set the output destination, current: Output to screen -1 Toggle if load frequency-dependent result for option 1, current: Yes 0 Return 1 "Polar" + analytic 3-order deriv. (HF/DFT/Semi-empirical) 2 "Polar" + analytic 2-order deriv. (MP2...) 3 "Polar=Cubic" + analytic 2-order deriv. 4 "Polar" + analytic 1-order deriv. (CISD,QCISD,CCSD,MP3,MP4(SDQ)...) 5 "Polar=DoubleNumer" or "Polar=EnOnly" + analytic 1-order deriv. 6 "Polar" + energy only (CCSD(T),QCISD(T),MP4(SDTQ),MP5...) 1 Note: All units shown below are in a.u. Dipole moment: X,Y,Z= 0.000000 0.000000 -0.592113 Norm= 0.592113 Load which one? Input the index 1 w= 0.000000 ( Static ) 2 w= 0.050000 ( 911.90nm ) 2 Note: All Alpha and Beta below correspond to w= 0.050000 ( 911.90nm ) Frequency-dependent polarizability: XX= 45.446800 XY= 0.000000 YY= 111.906000 XZ= 0.000000 YZ= 0.000000 ZZ= 82.074600 Isotropic average polarizability: 79.809133 Isotropic average polarizability volume: 11.826492 Angstrom^3 Polarizability anisotropy (definition 1): 57.655587 Polarizability anisotropy (definition 2): 57.655587 Eigenvalues of polarizability tensor: 45.44680 82.07460 111.90600 Polarizability anisotropy (definition 3): 48.145300 Loading which type of hyperpolarizability? 1: Beta(-w;w,0) 2: Beta(-2w;w,w) Note: Option 2 is meaningless if "DCSHG" keyword was not used 2 Note: It is well known that the sign of hyperpolarizability of Gaussian 09 shou ld be multiplied by -1, the outputs below have already been corrected Frequency-dependent first hyperpolarizability Beta(-2w;w,w) XXX= 0.000000 YXX= 0.000000 ZXX= -50.259400 XYX= XXY= 0.000000 YYX= YXY= 0.000000 ZYX= ZXY= 0.000000 XYY= 0.000000 YYY= 0.000000 ZYY= -254.329000 XZX= XXZ= 28.280100 YZX= YXZ= 0.000000 ZZX= ZXZ= 0.000000 XZY= XYZ= 0.000000 YZY= YYZ= 24.943800 ZZY= ZYZ= 0.000000 XZZ= 0.000000 YZZ= 0.000000 ZZZ= 76.132300 Beta_X= 0.00000 Beta_Y= 0.00000 Beta_Z= 10.08543 Magnitude of first hyperpolarizability: 10.085433 Projection of beta on dipole moment: -10.085433 Beta || : -6.051260 Beta ||(z) : 6.051260 Beta _|_(z) : -117.253680