mirror of
https://github.com/pfloos/quack
synced 2024-11-04 05:03:49 +01:00
12 lines
373 B
Plaintext
12 lines
373 B
Plaintext
# nAt nEla nElb nCore nRyd
|
|
8 15 15 0 0
|
|
# Znuc x y z
|
|
C -1.11645072 -0.68348783 0.00000000
|
|
C 1.20647847 0.83714564 0.00000000
|
|
C 3.46831059 -0.28872636 0.00000000
|
|
O -3.23666415 0.19187203 0.00000000
|
|
H -0.80613858 -2.74747338 0.00000000
|
|
H 0.98699813 2.86613511 0.00000000
|
|
H 5.20930864 0.77443560 0.00000000
|
|
H 3.60951559 -2.33000749 0.00000000
|