# 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	-0.954537
1	H	1.0	+0.504430
2	H	1.0	+0.432751
3	O	8.0	-0.911355
4	H	1.0	+0.462071
5	H	1.0	+0.466640

# === Löwdin atomic charges ===
# idx	symbol	Z	charge
0	O	8.0	-0.674347
1	H	1.0	+0.325302
2	H	1.0	+0.316488
3	O	8.0	-0.635289
4	H	1.0	+0.332243
5	H	1.0	+0.335604

# === Mayer bond orders (top entries) ===
# i	j	sym_i	sym_j	order
0	2	O	H	0.7836
3	4	O	H	0.7570
3	5	O	H	0.7536
0	1	O	H	0.6921

# === Dipole moment ===
# x_ebohr	y_ebohr	z_ebohr	total_ebohr	total_debye
-0.000000	0.653007	1.597428	1.725745	4.386405
# origin_bohr = (0.000000, 0.055276, 2.897747)
