You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
23 lines
402 B
23 lines
402 B
2 years ago
|
#
|
||
|
|
# Number of atoms
|
||
|
|
#
|
||
|
|
2
|
||
|
|
#
|
||
|
|
# The current total energy in Eh
|
||
|
|
#
|
||
|
|
-7.906649846780
|
||
|
|
#
|
||
|
|
# The current gradient in Eh/bohr
|
||
|
|
#
|
||
|
|
0.013068499674
|
||
|
|
-0.000000000007
|
||
|
|
-0.000000000001
|
||
|
|
-0.013068499674
|
||
|
|
0.000000000007
|
||
|
|
0.000000000001
|
||
|
|
#
|
||
|
|
# The atomic numbers and current coordinates in Bohr
|
||
|
|
#
|
||
|
|
8 1.9411149 -0.1746107 -0.0166863
|
||
|
|
8 4.2114933 -0.1746107 -0.0166863
|