This is ORBKIT.
Copyright (C) 2017 Gunter Hermann, Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Axel Schild, and Jean Christophe Tremblay
This program comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to redistribute it
under certain conditions. Type '-l' for details.
Writing log to vis/mol.oklog
Checking orbkit.options...
Loading data from fchk type file output.fchk
Setting up the grid...
x[0] = -10.76 x[-1] = 10.64 Nx = 215 dx = 0.100
y[0] = -8.66 y[-1] = 9.14 Ny = 179 dy = 0.100
z[0] = -5.88 z[-1] = 5.92 Nz = 119 dz = 0.100
Processing molecular orbital list...
Line 1: homo-1:lumo+2
The following orbitals will be considered...
Line 1: [25 26 27 28]
Converting the regular grid to a vector grid containing 4.58e+06 grid points...
Starting the calculation of the molecular orbitals...
The grid has been separated into 458 slices each having 1.00e+04 grid points.
The calculation will be carried out using only one process.
The number of subprocesses can be changed with -p
There are 140 contracted Cartesian AOs and 4 MOs to be calculated.
Finished 10 % (47 slices in 1.747 s)
Finished 20 % (46 slices in 1.861 s)
Finished 30 % (46 slices in 1.684 s)
Finished 40 % (46 slices in 1.717 s)
Finished 50 % (45 slices in 1.647 s)
Finished 60 % (46 slices in 1.681 s)
Finished 70 % (46 slices in 1.704 s)
Finished 80 % (46 slices in 1.708 s)
Finished 90 % (46 slices in 1.697 s)
Converting the output from a vector grid to a regular grid...
Norm of the MOs:
0.999994 MO 26.1 (Occ = 2.00, E = -0.4081 E_h)
0.999988 MO 27.1 (Occ = 2.00, E = -0.3688 E_h)
0.999978 MO 28.1 (Occ = 0.00, E = +0.0775 E_h)
0.999987 MO 29.1 (Occ = 0.00, E = +0.1024 E_h)
Saving to cube file...
vis/mol_MO_0.cube
Saving to cube file...
vis/mol_MO_1.cube
Saving to cube file...
vis/mol_MO_2.cube
Saving to cube file...
vis/mol_MO_3.cube
Creating VMD network file...
vis/mol_MO.vmd
Depicting the results with MayaVi...