# vibe-qc population / properties dump
# Sections: mulliken charges, löwdin charges,
# mayer bond orders (top-N), dipole moment.
# Tab-separated. Lines starting with '#' are comments.

# === Mulliken atomic charges ===
# idx	symbol	Z	charge
0	O	8.0	-0.953910
1	H	1.0	+0.505761
2	H	1.0	+0.448231
3	O	8.0	-0.953169
4	H	1.0	+0.505238
5	H	1.0	+0.447946
6	O	8.0	-0.953611
7	H	1.0	+0.505477
8	H	1.0	+0.448036

# === Löwdin atomic charges ===
# idx	symbol	Z	charge
0	O	8.0	-0.659772
1	H	1.0	+0.334261
2	H	1.0	+0.325449
3	O	8.0	-0.659577
4	H	1.0	+0.334159
5	H	1.0	+0.325579
6	O	8.0	-0.660252
7	H	1.0	+0.334582
8	H	1.0	+0.325571

# === Mayer bond orders (top entries) ===
# i	j	sym_i	sym_j	order
3	5	O	H	0.7699
6	8	O	H	0.7697
0	2	O	H	0.7695
3	4	O	H	0.6786
6	7	O	H	0.6781
0	1	O	H	0.6779

# === Dipole moment ===
# x_ebohr	y_ebohr	z_ebohr	total_ebohr	total_debye
-0.002981	0.000171	1.573420	1.573423	3.999243
# origin_bohr = (0.000114, 0.000291, 0.214393)
