{% set data = data['Natural Bond Orbitals (Summary):']%}

NHO Directionality and "Bond Bending"

{# SECTION #} {% for key, value in data.items() %}

{{ value.unit_declaration }}

{# SECTION #} {# SECTION #} {% for entry in value.nbo_entries_dict.values() %} {% endfor %}
No. Orbital Bond Occupancy Energy Principal Delocalizations Geminal Vicinal Remote
{{ entry.entry_number }} {{ entry.orbital_type }} ({{ entry.orbital_number }}) {{ entry.bond }} {{ entry.occupancy }} {{ entry.energy }} {% for deloc in entry.principal_delocalizations %} {{ deloc.number }} ({{ deloc.type }}) {% endfor %} {{ entry.geminal_contributions | join(', ') }} {{ entry.vicinal_contributions | join(', ') }} {{ entry.remote_contributions | join(', ') }}
{# SECTION #}
{% for line in value.summary %} {% endfor %}
Summary
{{ line }}
{% endfor %}