Table 3. Timings for Localization of Occupied and Virtual Hartree–Fock Orbitals of Circumroronene^a.

			occupied			virtual
basis	τ	NJ	Ni	tER/Ni (s)	σ2max	Ni	tER/Ni (s)	σ2max	σ2avg
cc-pVDZ	10–8	11870	37	7.92	3.4	96	51.19	3.7	2.2
	10–6	6889	33	7.39	3.4	102	31.11	3.6	2.2
	10–4	3921	35	6.99	3.4	109	19.8	3.6	2.2
	10–2	1794	34	6.61	3.4	62	13.77	4.0	2.2
aug-cc-pVDZ	10–8	14278	34	6.86	3.4	146	271.56	13.4	3.3
	10–6	8202	34	6.08	3.4	144	169.35	11.6	3.2
	10–4	4746	33	5.83	3.4	115	100.27	11.0	3.3
	10–2	1942	33	5.60	3.4	115	57.12	14.6	3.3

^aτ is the decomposition threshold for the electron repulsion integrals, N_J is the number of Cholesky vectors, N_i is the number of macroiterations in the localization procedure, t_ER is the time used to localize the orbitals, σ₂^max is the orbital spread of the least local orbital (given in atomic units), and σ₂ is the mean of the orbital spreads (given in atomic units). There are 846 atomic orbitals (AOs) in the cc-pVDZ basis and the same number of molecular orbitals (MOs). There are 1404 AOs and 1352 MOs in the aug-cc-pVDZ basis (52 orbitals removed due to linear dependency).