The procedure returns the AO labels as a vector of strings where each string gives the atomic symbol and the orbital name.

$\mathrm{with}\left(\mathrm{QuantumChemistry}\right)\:$

$\mathrm{mol}≔ \left[\left[''O''\, 0.7247\, 0\, 0\right]\, \left[''O''\, -0.7247\, 0\, 0\right]\, \left[''H''\, 0.8233\, -0.7\, -0.6676\right]\,\left[''H''\, -0.8233\, -0.6175\, 0.7446\right]\right]\;$

$\mathrm{mol}≔\left[\left[''O''\,0.72470000\,0\,0\right]\,\left[''O''\,\mathrm{-0.72470000}\,0\,0\right]\,\left[''H''\,0.82330000\,\mathrm{-0.70000000}\,\mathrm{-0.66760000}\right]\,\left[''H''\,\mathrm{-0.82330000}\,\mathrm{-0.61750000}\,0.74460000\right]\right]$

$\mathrm{output}≔ \mathrm{AOLabels}\left(\mathrm{mol}\, \mathrm{method}\=\'\mathrm{HartreeFock}\'\right)\;$

$\mathrm{output}\left[1..6\right]\;$

$\left[\begin{array}{c}''0\; O\; 1s''\\ ''0\; O\; 2s''\\ ''0\; O\; 2px''\\ ''0\; O\; 2py''\\ ''0\; O\; 2pz''\\ ''1\; O\; 1s''\end{array}\right]$

$\mathrm{output}\left[7..12\right]\;$

$\left[\begin{array}{c}''1\; O\; 2s''\\ ''1\; O\; 2px''\\ ''1\; O\; 2py''\\ ''1\; O\; 2pz''\\ ''2\; H\; 1s''\\ ''3\; H\; 1s''\end{array}\right]$