ethane.wfn 9 molecular orbitals 112 primitive functions 8 atomic centres Closed shell SCF wave function alpha MOs 9 beta MOs 9 6328 non zero density matrix elements among 6328 indicative origin of the grid -8.410916 -8.636660 -8.467588 indicative edges along x,y,z 15.753183 15.684365 15.593949 input the origin of the grid x,y,z -8.410916 -8.636660 -8.467588 input edges along x,y,z 15.753183 15.684365 15.593949 input the number of intervals along x,y,z 100 100 100 101 grid points along x axis 101 grid points along y axis 101 grid points along z axis elapsed time 4.45sec 1030301 elf values have been written on file: ethane_elf.sbf 1030301 values of the density have been written on file: ethane_rho.sbf 1030301 values of the laplacian have been written on file: ethane_lap.sbf normal termination function: elf/rho elf input .wfn file ethane.wfn 9 molecular orbitals 112 primitive functions 8 atomic centres Closed shell SCF wave function alpha MOs 9 beta MOs 9 6328 non zero density matrix elements among 6328 origin -8.4109 -8.6367 -8.4676 edge 15.7532 15.6844 15.5939 step 0.1575 0.1568 0.1559 grid points 100 100 100 total number of grid points: 1030301 elapsed time in sort procedure 0.24 sec. accuracy: 0 very high, 1 high, 2 medium 1 find external core shell attractors? y Core basins atom attractor position ELF eigenvalues radius C1 0.370 0.036 0.096 1.000 -0.003 -0.003 -0.003 0.267 0.584 0.012 0.081 0.564 C2 -1.439 -1.625 -1.438 1.000 -0.003 -0.003 -0.003 0.564 search mode: 0 automatic, >0 number of attractors in input, <0 fast 0 elapsed time in attractor search 0.34 sec. 9 attractors found assign grid points? y elapsed time in init step 0.61 sec. considered grid points 292573 10% done 0.00 s. spent 0.00 s. expected 20% done 0.23 s. spent 1.15 s. expected 30% done 0.70 s. spent 2.33 s. expected 40% done 1.18 s. spent 2.95 s. expected 50% done 1.73 s. spent 3.46 s. expected 60% done 2.28 s. spent 3.80 s. expected 70% done 2.78 s. spent 3.97 s. expected 80% done 3.24 s. spent 4.05 s. expected 90% done 3.67 s. spent 4.08 s. expected 100% done 4.06 s. spent 4.06 s. expected elapsed time in search step 4.67 sec. number of attractors: 9 border points: 15550 2 elapsed time in attractor assignment 0.00 sec. 1 0.370 0.036 0.096 1.000 C(C1) 209 209 0.81 5 2 -1.439 -1.625 -1.438 1.000 C(C2) 209 209 0.81 5 3 -1.252 -1.247 -3.527 1.000 V(H1,C2) 47923 22663 87.32 2 4 0.183 -0.341 2.185 1.000 V(H2,C1) 47934 22669 87.34 2 5 2.399 -0.326 -0.446 1.000 V(H3,C1) 47949 22704 87.48 2 6 -0.023 2.106 -0.224 1.000 V(H4,C1) 47882 22609 87.11 2 7 -3.468 -1.263 -0.896 1.000 V(H5,C2) 47948 22708 87.49 2 8 -1.045 -3.695 -1.118 1.000 V(H6,C2) 47884 22608 87.11 2 9 -0.534 -0.794 -0.671 0.961 V(C1,C2) 4635 4580 17.65 3 unassigned grid points 737728 0 distances from nuclei (A) V(H1,C2) C2 1.128 V(H2,C1) C1 1.128 V(H3,C1) C1 1.128 V(H4,C1) C1 1.128 V(H5,C2) C2 1.128 V(H6,C2) C2 1.128 V(C1,C2) C1 C2 0.766 0.766 angles around core attractors V(H2,C1) C(C1) V(H3,C1) 107.608 V(H2,C1) C(C1) V(H4,C1) 107.618 V(H2,C1) C(C1) V(C1,C2) 111.276 V(H3,C1) C(C1) V(H4,C1) 107.604 V(H3,C1) C(C1) V(C1,C2) 111.278 V(H4,C1) C(C1) V(C1,C2) 111.267 V(H1,C2) C(C2) V(H5,C2) 107.628 V(H1,C2) C(C2) V(H6,C2) 107.631 V(H1,C2) C(C2) V(C1,C2) 111.257 V(H5,C2) C(C2) V(H6,C2) 107.629 V(H5,C2) C(C2) V(C1,C2) 111.261 V(H6,C2) C(C2) V(C1,C2) 111.248 angles around polysynaptic attractors C1 V(C1,C2) C2 179.995 input .wfn file ethane.wfn 9 molecular orbitals 112 primitive functions 8 atomic centres Closed shell SCF wave function alpha MOs 9 beta MOs 9 6328 non zero density matrix elements among 6328 threshold for integration tol ==> 10-tol 9 number of ELF and AIM basins considered 0 0 ethane_ebas.sbf number of localization basins 9 ethane_rbas.sbf requested file does not exist: ethane_rbas.sbf total integrated density 17.999421 total variance 0.000579 basin vol. pop. pab paa pbb sigma2 std. dev. 1 C(C1) 0.81 2.08 2.17 0.17 0.17 0.26 0.51 2 C(C2) 0.81 2.08 2.17 0.17 0.17 0.26 0.51 3 V(H1,C2) 87.32 2.00 2.00 0.32 0.32 0.64 0.80 4 V(H2,C1) 87.34 2.00 2.00 0.32 0.32 0.64 0.80 5 V(H3,C1) 87.48 2.00 2.01 0.32 0.32 0.64 0.80 6 V(H4,C1) 87.11 2.00 2.00 0.32 0.32 0.64 0.80 7 V(H5,C2) 87.49 2.00 2.01 0.32 0.32 0.64 0.80 8 V(H6,C2) 87.11 2.00 2.00 0.32 0.32 0.64 0.80 9 V(C1,C2) 17.65 1.81 1.64 0.40 0.40 0.97 0.98 sum of populations 17.989337 basin pa paa. sigma2 pb pbb sigma2 1 C(C1) 1.04 0.17 0.13 1.04 0.17 0.13 2 C(C2) 1.04 0.17 0.13 1.04 0.17 0.13 3 V(H1,C2) 1.00 0.32 0.32 1.00 0.32 0.32 4 V(H2,C1) 1.00 0.32 0.32 1.00 0.32 0.32 5 V(H3,C1) 1.00 0.32 0.32 1.00 0.32 0.32 6 V(H4,C1) 1.00 0.32 0.32 1.00 0.32 0.32 7 V(H5,C2) 1.00 0.32 0.32 1.00 0.32 0.32 8 V(H6,C2) 1.00 0.32 0.32 1.00 0.32 0.32 9 V(C1,C2) 0.91 0.40 0.48 0.91 0.40 0.48 orbital contributions 1 2 3 4 5 6 7 8 9 C(C1) 0.90 0.99 0.03 0.03 0.02 0.02 0.04 0.02 0.02 C(C2) 0.99 0.90 0.03 0.03 0.02 0.02 0.04 0.02 0.02 V(H1,C2) 0.01 0.01 0.24 0.32 0.24 0.35 0.19 0.28 0.35 V(H2,C1) 0.01 0.01 0.24 0.32 0.24 0.35 0.19 0.28 0.36 V(H3,C1) 0.01 0.01 0.24 0.32 0.15 0.45 0.19 0.12 0.51 V(H4,C1) 0.01 0.01 0.24 0.32 0.50 0.09 0.19 0.55 0.08 V(H5,C2) 0.01 0.01 0.24 0.32 0.15 0.45 0.19 0.12 0.51 V(H6,C2) 0.01 0.01 0.24 0.32 0.50 0.09 0.19 0.55 0.08 V(C1,C2) 0.03 0.03 0.52 0.03 0.17 0.17 0.75 0.05 0.05 alpha spin covariance matrix 1 2 3 4 5 6 7 8 9 C(C1) 0.13 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 -0.03 C(C2) 0.00 0.13 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.03 V(H1,C2) 0.00 -0.03 0.32 -0.01 -0.01 -0.01 -0.09 -0.09 -0.07 V(H2,C1) -0.03 0.00 -0.01 0.32 -0.09 -0.09 -0.01 -0.01 -0.07 V(H3,C1) -0.03 0.00 -0.01 -0.09 0.32 -0.09 -0.01 -0.01 -0.07 V(H4,C1) -0.03 0.00 -0.01 -0.09 -0.09 0.32 -0.01 -0.01 -0.07 V(H5,C2) 0.00 -0.03 -0.09 -0.01 -0.01 -0.01 0.32 -0.09 -0.07 V(H6,C2) 0.00 -0.03 -0.09 -0.01 -0.01 -0.01 -0.09 0.32 -0.07 V(C1,C2) -0.03 -0.03 -0.07 -0.07 -0.07 -0.07 -0.07 -0.07 0.48 correlation coefficients 1 2 3 4 5 6 7 8 9 C(C1) 1.00 0.00 -0.01 -0.16 -0.16 -0.16 -0.01 -0.01 -0.11 C(C2) 0.00 1.00 -0.16 -0.01 -0.01 -0.01 -0.16 -0.16 -0.11 V(H1,C2) -0.01 -0.16 1.00 -0.03 -0.03 -0.03 -0.29 -0.29 -0.18 V(H2,C1) -0.16 -0.01 -0.03 1.00 -0.29 -0.29 -0.03 -0.03 -0.18 V(H3,C1) -0.16 -0.01 -0.03 -0.29 1.00 -0.29 -0.03 -0.03 -0.18 V(H4,C1) -0.16 -0.01 -0.03 -0.29 -0.29 1.00 -0.03 -0.03 -0.18 V(H5,C2) -0.01 -0.16 -0.29 -0.03 -0.03 -0.03 1.00 -0.29 -0.18 V(H6,C2) -0.01 -0.16 -0.29 -0.03 -0.03 -0.03 -0.29 1.00 -0.18 V(C1,C2) -0.11 -0.11 -0.18 -0.18 -0.18 -0.18 -0.18 -0.18 1.00 total covariance matrix 1 2 3 4 5 6 7 8 9 C(C1) 0.26 0.00 0.00 -0.07 -0.07 -0.07 0.00 0.00 -0.05 C(C2) 0.00 0.26 -0.07 0.00 0.00 0.00 -0.07 -0.07 -0.05 V(H1,C2) 0.00 -0.07 0.64 -0.02 -0.02 -0.02 -0.19 -0.19 -0.14 V(H2,C1) -0.07 0.00 -0.02 0.64 -0.19 -0.19 -0.02 -0.02 -0.14 V(H3,C1) -0.07 0.00 -0.02 -0.19 0.64 -0.19 -0.02 -0.02 -0.14 V(H4,C1) -0.07 0.00 -0.02 -0.19 -0.19 0.64 -0.02 -0.02 -0.14 V(H5,C2) 0.00 -0.07 -0.19 -0.02 -0.02 -0.02 0.64 -0.19 -0.14 V(H6,C2) 0.00 -0.07 -0.19 -0.02 -0.02 -0.02 -0.19 0.64 -0.14 V(C1,C2) -0.05 -0.05 -0.14 -0.14 -0.14 -0.14 -0.14 -0.14 0.97 correlation coefficients 1 2 3 4 5 6 7 8 9 C(C1) 1.00 0.00 -0.01 -0.16 -0.16 -0.16 -0.01 -0.01 -0.11 C(C2) 0.00 1.00 -0.16 -0.01 -0.01 -0.01 -0.16 -0.16 -0.11 V(H1,C2) -0.01 -0.16 1.00 -0.03 -0.03 -0.03 -0.29 -0.29 -0.18 V(H2,C1) -0.16 -0.01 -0.03 1.00 -0.29 -0.29 -0.03 -0.03 -0.18 V(H3,C1) -0.16 -0.01 -0.03 -0.29 1.00 -0.29 -0.03 -0.03 -0.18 V(H4,C1) -0.16 -0.01 -0.03 -0.29 -0.29 1.00 -0.03 -0.03 -0.18 V(H5,C2) -0.01 -0.16 -0.29 -0.03 -0.03 -0.03 1.00 -0.29 -0.18 V(H6,C2) -0.01 -0.16 -0.29 -0.03 -0.03 -0.03 -0.29 1.00 -0.18 V(C1,C2) -0.11 -0.11 -0.18 -0.18 -0.18 -0.18 -0.18 -0.18 1.00 elapsed time 4.89sec. Probabilities ELF analysis nb. of electrons 0 1 2 3 4 5 C(C1) 0.00 0.08 0.77 0.14 0.01 0.00 C(C2) 0.00 0.08 0.77 0.14 0.01 0.00 V(H1,C2) 0.02 0.21 0.54 0.19 0.03 0.00 V(H2,C1) 0.02 0.21 0.54 0.19 0.03 0.00 V(H3,C1) 0.02 0.21 0.54 0.19 0.03 0.00 V(H4,C1) 0.02 0.21 0.54 0.19 0.03 0.00 V(H5,C2) 0.02 0.21 0.54 0.19 0.03 0.00 V(H6,C2) 0.02 0.21 0.54 0.19 0.03 0.00 V(C1,C2) 0.08 0.31 0.40 0.17 0.04 0.01