input .wfn file ethanol.wfn 13 molecular orbitals 144 primitive functions 9 atomic centres Closed shell SCF wave function alpha MOs 13 beta MOs 13 10440 non zero density matrix elements among 10440 indicative origin of the grid -8.382563 -8.587433 -8.572317 indicative edges along x,y,z 15.722449 15.711765 16.968385 input the origin of the grid x,y,z -8.382563 -8.587433 -8.572317 input edges along x,y,z 15.722449 15.711765 16.968385 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 7.71sec 1030301 elf values have been written on file: ethanol_elf.sbf 1030301 values of the density have been written on file: ethanol_rho.sbf 1030301 values of the laplacian have been written on file: ethanol_lap.sbf normal termination [contrera@cluster-bio ethanol]$ bas09 function: elf/rho elf input .wfn file ethanol.wfn 13 molecular orbitals 144 primitive functions 9 atomic centres Closed shell SCF wave function alpha MOs 13 beta MOs 13 10440 non zero density matrix elements among 10440 origin -8.3826 -8.5874 -8.5723 edge 15.7224 15.7118 16.9684 step 0.1572 0.1571 0.1697 grid points 100 100 100 total number of grid points: 1030301 elapsed time in sort procedure 0.23 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 0.377 0.153 -0.163 1.000 -0.003 -0.003 -0.003 0.906 0.041 -0.311 0.087 0.561 O 0.046 -0.197 2.497 1.000 -0.020 -0.018 -0.019 0.300 0.052 2.699 0.081 0.409 C2 -1.425 -1.622 -1.522 1.000 -0.003 -0.003 -0.003 0.561 search mode: 0 automatic, >0 number of attractors in input, <0 fast 0 elapsed time in attractor search 0.40 sec. 13 attractors found assign grid points? y elapsed time in init step 0.68 sec. considered grid points 303235 10% done 0.10 s. spent 1.00 s. expected 20% done 1.07 s. spent 5.35 s. expected 30% done 1.96 s. spent 6.53 s. expected 40% done 2.73 s. spent 6.83 s. expected 50% done 3.60 s. spent 7.20 s. expected 60% done 4.64 s. spent 7.73 s. expected 70% done 5.57 s. spent 7.96 s. expected 80% done 6.47 s. spent 8.09 s. expected 90% done 7.24 s. spent 8.04 s. expected 100% done 8.01 s. spent 8.01 s. expected elapsed time in search step 8.69 sec. number of attractors: 13 border points: 18617 145 elapsed time in attractor assignment 0.03 sec. 1 0.377 0.153 -0.163 1.000 C(C1) 192 192 0.80 5 2 0.046 -0.197 2.497 1.000 C(O) 64 64 0.27 5 3 -1.425 -1.622 -1.522 1.000 C(C2) 191 191 0.80 5 4 -1.227 -1.405 -3.632 1.000 V(H1,C2) 44106 20987 87.97 2 5 2.405 -0.281 -0.727 1.000 V(H2,C1) 41000 19227 80.59 2 6 -0.045 2.190 -0.707 1.000 V(H3,C1) 41346 19471 81.62 2 7 -3.439 -1.193 -0.982 1.000 V(H4,C2) 42274 19882 83.34 2 8 -1.010 -3.644 -1.005 1.000 V(H5,C2) 42553 20076 84.15 2 9 1.216 0.948 3.417 0.998 V(H6,O) 27347 11630 48.75 2 10 0.253 0.019 1.158 0.885 V(C1,O) 1697 1674 7.02 3 11 -0.510 -0.721 -0.800 0.966 V(C1,C2) 4344 4297 18.01 3 12 0.333 -1.234 2.706 0.922 V(O) 28878 12472 52.28 1 13 -0.986 0.104 2.718 0.922 V(O) 29243 12724 53.33 1 unassigned grid points 727066 0 distances from nuclei (A) V(H1,C2) C2 1.127 V(H2,C1) C1 1.137 V(H3,C1) C1 1.138 V(H4,C2) C2 1.126 V(H5,C2) C2 1.126 V(H6,O) O 0.994 V(C1,O) C1 O 0.706 0.726 V(C1,C2) C1 C2 0.740 0.780 V(O) O 0.580 V(O) O 0.580 angles around core attractors V(H2,C1) C(C1) V(H3,C1) 108.075 V(H2,C1) C(C1) V(C1,O) 109.095 V(H2,C1) C(C1) V(C1,C2) 110.666 V(H3,C1) C(C1) V(C1,O) 109.101 V(H3,C1) C(C1) V(C1,C2) 110.654 V(C1,O) C(C1) V(C1,C2) 109.214 V(H6,O) C(O) V(C1,O) 106.746 V(H6,O) C(O) V(O) 108.682 V(H6,O) C(O) V(O) 108.702 V(C1,O) C(O) V(O) 107.153 V(C1,O) C(O) V(O) 107.164 V(O) C(O) V(O) 117.860 V(H1,C2) C(C2) V(H4,C2) 108.596 V(H1,C2) C(C2) V(H5,C2) 108.590 V(H1,C2) C(C2) V(C1,C2) 111.440 V(H4,C2) C(C2) V(H5,C2) 108.313 V(H4,C2) C(C2) V(C1,C2) 109.904 V(H5,C2) C(C2) V(C1,C2) 109.925 angles around polysynaptic attractors C1 V(C1,O) O 175.285 C1 V(C1,C2) C2 177.731 input .wfn file ethanol.wfn 13 molecular orbitals 144 primitive functions 9 atomic centres Closed shell SCF wave function alpha MOs 13 beta MOs 13 10440 non zero density matrix elements among 10440 threshold for integration tol ==> 10-tol 9 number of ELF and AIM basins considered 0 0 ethanol_ebas.sbf number of localization basins 13 ethanol_rbas.sbf requested file does not exist: ethanol_rbas.sbf total integrated density 25.999434 total variance 0.000566 basin vol. pop. pab paa pbb sigma2 std. dev. 1 C(C1) 0.80 2.08 2.15 0.17 0.17 0.26 0.51 2 C(O) 0.27 2.11 2.22 0.23 0.23 0.35 0.59 3 C(C2) 0.80 2.08 2.17 0.18 0.18 0.27 0.52 4 V(H1,C2) 87.97 2.00 2.00 0.32 0.32 0.65 0.80 5 V(H2,C1) 80.59 2.05 2.10 0.34 0.34 0.64 0.80 6 V(H3,C1) 81.62 2.10 2.20 0.37 0.37 0.64 0.80 7 V(H4,C2) 83.34 1.98 1.96 0.31 0.31 0.64 0.80 8 V(H5,C2) 84.15 2.02 2.03 0.33 0.33 0.65 0.81 9 V(H6,O) 48.75 1.72 1.48 0.28 0.28 0.80 0.89 10 V(C1,O) 7.02 1.22 0.75 0.16 0.16 0.80 0.90 11 V(C1,C2) 18.01 1.90 1.80 0.44 0.44 0.98 0.99 12 V(O) 52.28 2.31 2.68 0.73 0.73 1.09 1.04 13 V(O) 53.33 2.43 2.95 0.82 0.82 1.13 1.06 sum of populations 25.988082 basin pa paa. sigma2 pb pbb sigma2 1 C(C1) 1.04 0.17 0.13 1.04 0.17 0.13 2 C(O) 1.05 0.23 0.18 1.05 0.23 0.18 3 C(C2) 1.04 0.18 0.13 1.04 0.18 0.13 4 V(H1,C2) 1.00 0.32 0.32 1.00 0.32 0.32 5 V(H2,C1) 1.03 0.34 0.32 1.03 0.34 0.32 6 V(H3,C1) 1.05 0.37 0.32 1.05 0.37 0.32 7 V(H4,C2) 0.99 0.31 0.32 0.99 0.31 0.32 8 V(H5,C2) 1.01 0.33 0.33 1.01 0.33 0.33 9 V(H6,O) 0.86 0.28 0.40 0.86 0.28 0.40 10 V(C1,O) 0.61 0.16 0.40 0.61 0.16 0.40 11 V(C1,C2) 0.95 0.44 0.49 0.95 0.44 0.49 12 V(O) 1.16 0.73 0.55 1.16 0.73 0.55 13 V(O) 1.21 0.82 0.56 1.21 0.82 0.56 orbital contributions 1 2 3 4 5 6 7 8 9 10 C(C1) 0.00 1.89 0.00 0.01 0.02 0.02 0.02 0.03 0.03 0.01 C(O) 1.85 0.00 0.00 0.05 0.01 0.01 0.04 0.01 0.03 0.01 C(C2) 0.00 0.00 1.89 0.00 0.03 0.02 0.00 0.01 0.03 0.04 V(H1,C2) 0.00 0.00 0.03 0.00 0.27 0.28 0.10 0.05 0.09 1.04 V(H2,C1) 0.00 0.03 0.00 0.05 0.18 0.34 0.23 0.49 0.11 0.02 V(H3,C1) 0.00 0.03 0.00 0.05 0.19 0.35 0.24 0.50 0.11 0.02 V(H4,C2) 0.00 0.00 0.03 0.00 0.25 0.28 0.03 0.22 0.22 0.24 V(H5,C2) 0.00 0.00 0.03 0.00 0.25 0.29 0.03 0.22 0.23 0.25 V(H6,O) 0.02 0.00 0.00 0.49 0.12 0.12 0.46 0.02 0.09 0.07 V(C1,O) 0.01 0.02 0.00 0.39 0.04 0.10 0.23 0.06 0.17 0.07 V(C1,C2) 0.00 0.03 0.03 0.05 0.54 0.04 0.11 0.17 0.38 0.15 V(O) 0.06 0.00 0.00 0.44 0.05 0.07 0.24 0.11 0.25 0.04 V(O) 0.07 0.00 0.00 0.46 0.05 0.07 0.26 0.11 0.27 0.05 11 12 13 C(C1) 0.01 0.02 0.01 C(O) 0.01 0.04 0.06 C(C2) 0.04 0.02 0.00 V(H1,C2) 0.10 0.04 0.00 V(H2,C1) 0.15 0.20 0.24 V(H3,C1) 0.16 0.21 0.25 V(H4,C2) 0.60 0.09 0.02 V(H5,C2) 0.61 0.09 0.02 V(H6,O) 0.02 0.19 0.12 V(C1,O) 0.03 0.08 0.04 V(C1,C2) 0.06 0.32 0.02 V(O) 0.11 0.33 0.61 V(O) 0.11 0.37 0.61 alpha spin covariance matrix 1 2 3 4 5 6 7 8 9 10 C(C1) 0.13 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.02 C(O) 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 C(C2) 0.00 0.00 0.13 -0.03 0.00 0.00 -0.03 -0.03 0.00 0.00 V(H1,C2) 0.00 0.00 -0.03 0.32 -0.01 -0.01 -0.09 -0.10 0.00 0.00 V(H2,C1) -0.03 0.00 0.00 -0.01 0.32 -0.10 -0.01 -0.01 -0.01 -0.04 V(H3,C1) -0.04 0.00 0.00 -0.01 -0.10 0.32 -0.01 -0.01 -0.01 -0.04 V(H4,C2) 0.00 0.00 -0.03 -0.09 -0.01 -0.01 0.32 -0.09 0.00 0.00 V(H5,C2) 0.00 0.00 -0.03 -0.10 -0.01 -0.01 -0.09 0.33 0.00 0.00 V(H6,O) 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.40 -0.05 V(C1,O) -0.02 -0.02 0.00 0.00 -0.04 -0.04 0.00 0.00 -0.05 0.40 V(C1,C2) -0.03 0.00 -0.03 -0.07 -0.07 -0.08 -0.07 -0.07 -0.01 -0.03 V(O) 0.00 -0.06 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.14 -0.10 V(O) 0.00 -0.06 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.15 -0.10 11 12 13 C(C1) -0.03 0.00 0.00 C(O) 0.00 -0.06 -0.06 C(C2) -0.03 0.00 0.00 V(H1,C2) -0.07 0.00 0.00 V(H2,C1) -0.07 -0.02 -0.01 V(H3,C1) -0.08 -0.01 -0.02 V(H4,C2) -0.07 0.00 0.00 V(H5,C2) -0.07 0.00 0.00 V(H6,O) -0.01 -0.14 -0.15 V(C1,O) -0.03 -0.10 -0.10 V(C1,C2) 0.49 -0.01 -0.01 V(O) -0.01 0.55 -0.19 V(O) -0.01 -0.19 0.56 correlation coefficients 1 2 3 4 5 6 7 8 9 10 C(C1) 1.00 0.00 0.00 -0.01 -0.17 -0.18 -0.01 -0.01 -0.01 -0.07 C(O) 0.00 1.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.12 -0.07 C(C2) 0.00 0.00 1.00 -0.16 -0.01 -0.01 -0.16 -0.16 0.00 0.00 V(H1,C2) -0.01 0.00 -0.16 1.00 -0.03 -0.03 -0.29 -0.29 0.00 -0.01 V(H2,C1) -0.17 -0.01 -0.01 -0.03 1.00 -0.30 -0.03 -0.03 -0.02 -0.11 V(H3,C1) -0.18 -0.01 -0.01 -0.03 -0.30 1.00 -0.03 -0.03 -0.02 -0.11 V(H4,C2) -0.01 0.00 -0.16 -0.29 -0.03 -0.03 1.00 -0.29 0.00 -0.01 V(H5,C2) -0.01 0.00 -0.16 -0.29 -0.03 -0.03 -0.29 1.00 0.00 -0.01 V(H6,O) -0.01 -0.12 0.00 0.00 -0.02 -0.02 0.00 0.00 1.00 -0.12 V(C1,O) -0.07 -0.07 0.00 -0.01 -0.11 -0.11 -0.01 -0.01 -0.12 1.00 V(C1,C2) -0.12 -0.01 -0.11 -0.19 -0.19 -0.19 -0.18 -0.18 -0.01 -0.08 V(O) -0.01 -0.18 0.00 0.00 -0.05 -0.03 0.00 -0.01 -0.31 -0.21 V(O) -0.01 -0.19 0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.31 -0.21 11 12 13 C(C1) -0.12 -0.01 -0.01 C(O) -0.01 -0.18 -0.19 C(C2) -0.11 0.00 0.00 V(H1,C2) -0.19 0.00 0.00 V(H2,C1) -0.19 -0.05 -0.03 V(H3,C1) -0.19 -0.03 -0.05 V(H4,C2) -0.18 0.00 -0.01 V(H5,C2) -0.18 -0.01 0.00 V(H6,O) -0.01 -0.31 -0.31 V(C1,O) -0.08 -0.21 -0.21 V(C1,C2) 1.00 -0.02 -0.02 V(O) -0.02 1.00 -0.34 V(O) -0.02 -0.34 1.00 total covariance matrix 1 2 3 4 5 6 7 8 9 10 C(C1) 0.26 0.00 0.00 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.03 C(O) 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 C(C2) 0.00 0.00 0.27 -0.07 0.00 0.00 -0.07 -0.07 0.00 0.00 V(H1,C2) 0.00 0.00 -0.07 0.65 -0.02 -0.02 -0.19 -0.19 0.00 0.00 V(H2,C1) -0.07 0.00 0.00 -0.02 0.64 -0.19 -0.02 -0.02 -0.02 -0.08 V(H3,C1) -0.07 0.00 0.00 -0.02 -0.19 0.64 -0.02 -0.02 -0.02 -0.08 V(H4,C2) 0.00 0.00 -0.07 -0.19 -0.02 -0.02 0.64 -0.19 0.00 0.00 V(H5,C2) 0.00 0.00 -0.07 -0.19 -0.02 -0.02 -0.19 0.65 0.00 0.00 V(H6,O) 0.00 -0.06 0.00 0.00 -0.02 -0.02 0.00 0.00 0.80 -0.10 V(C1,O) -0.03 -0.04 0.00 0.00 -0.08 -0.08 0.00 0.00 -0.10 0.80 V(C1,C2) -0.06 0.00 -0.05 -0.15 -0.15 -0.15 -0.14 -0.15 -0.01 -0.07 V(O) -0.01 -0.11 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.28 -0.19 V(O) -0.01 -0.12 0.00 0.00 -0.03 -0.04 -0.01 0.00 -0.30 -0.20 11 12 13 C(C1) -0.06 -0.01 -0.01 C(O) 0.00 -0.11 -0.12 C(C2) -0.05 0.00 0.00 V(H1,C2) -0.15 0.00 0.00 V(H2,C1) -0.15 -0.04 -0.03 V(H3,C1) -0.15 -0.03 -0.04 V(H4,C2) -0.14 0.00 -0.01 V(H5,C2) -0.15 -0.01 0.00 V(H6,O) -0.01 -0.28 -0.30 V(C1,O) -0.07 -0.19 -0.20 V(C1,C2) 0.98 -0.02 -0.03 V(O) -0.02 1.09 -0.38 V(O) -0.03 -0.38 1.13 correlation coefficients 1 2 3 4 5 6 7 8 9 10 C(C1) 1.00 0.00 0.00 -0.01 -0.17 -0.18 -0.01 -0.01 -0.01 -0.07 C(O) 0.00 1.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.12 -0.07 C(C2) 0.00 0.00 1.00 -0.16 -0.01 -0.01 -0.16 -0.16 0.00 0.00 V(H1,C2) -0.01 0.00 -0.16 1.00 -0.03 -0.03 -0.29 -0.29 0.00 -0.01 V(H2,C1) -0.17 -0.01 -0.01 -0.03 1.00 -0.30 -0.03 -0.03 -0.02 -0.11 V(H3,C1) -0.18 -0.01 -0.01 -0.03 -0.30 1.00 -0.03 -0.03 -0.02 -0.11 V(H4,C2) -0.01 0.00 -0.16 -0.29 -0.03 -0.03 1.00 -0.29 0.00 -0.01 V(H5,C2) -0.01 0.00 -0.16 -0.29 -0.03 -0.03 -0.29 1.00 0.00 -0.01 V(H6,O) -0.01 -0.12 0.00 0.00 -0.02 -0.02 0.00 0.00 1.00 -0.12 V(C1,O) -0.07 -0.07 0.00 -0.01 -0.11 -0.11 -0.01 -0.01 -0.12 1.00 V(C1,C2) -0.12 -0.01 -0.11 -0.19 -0.19 -0.19 -0.18 -0.18 -0.01 -0.08 V(O) -0.01 -0.18 0.00 0.00 -0.05 -0.03 0.00 -0.01 -0.31 -0.21 V(O) -0.01 -0.19 0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.31 -0.21 11 12 13 C(C1) -0.12 -0.01 -0.01 C(O) -0.01 -0.18 -0.19 C(C2) -0.11 0.00 0.00 V(H1,C2) -0.19 0.00 0.00 V(H2,C1) -0.19 -0.05 -0.03 V(H3,C1) -0.19 -0.03 -0.05 V(H4,C2) -0.18 0.00 -0.01 V(H5,C2) -0.18 -0.01 0.00 V(H6,O) -0.01 -0.31 -0.31 V(C1,O) -0.08 -0.21 -0.21 V(C1,C2) 1.00 -0.02 -0.02 V(O) -0.02 1.00 -0.34 V(O) -0.02 -0.34 1.00 elapsed time 7.36sec. 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(O) 0.00 0.10 0.71 0.17 0.02 0.00 C(C2) 0.00 0.08 0.77 0.14 0.01 0.00 V(H1,C2) 0.02 0.22 0.54 0.19 0.03 0.00 V(H2,C1) 0.02 0.19 0.55 0.20 0.03 0.00 V(H3,C1) 0.02 0.18 0.54 0.22 0.04 0.00 V(H4,C2) 0.02 0.22 0.54 0.19 0.03 0.00 V(H5,C2) 0.02 0.21 0.54 0.20 0.03 0.00 V(H6,O) 0.07 0.33 0.43 0.14 0.02 0.00 V(C1,O) 0.22 0.43 0.28 0.07 0.01 0.00 V(C1,C2) 0.06 0.29 0.40 0.19 0.05 0.01 V(O) 0.03 0.18 0.38 0.28 0.10 0.02 V(O) 0.02 0.16 0.37 0.30 0.12 0.03