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.
35 lines
738 B
35 lines
738 B
2 years ago
|
#
|
||
|
# Number of atoms
|
||
|
#
|
||
|
5
|
||
|
#
|
||
|
# The current total energy in Eh
|
||
|
#
|
||
|
-4.175218519970
|
||
|
#
|
||
|
# The current gradient in Eh/bohr
|
||
|
#
|
||
|
-0.000000733096
|
||
|
-0.000000718518
|
||
|
0.000000020579
|
||
|
0.000099514185
|
||
|
0.000000241014
|
||
|
-0.000000088710
|
||
|
-0.000033024105
|
||
|
-0.000054585621
|
||
|
0.000075974379
|
||
|
-0.000032878360
|
||
|
-0.000038400839
|
||
|
-0.000085447395
|
||
|
-0.000032878624
|
||
|
0.000093463963
|
||
|
0.000009541147
|
||
|
#
|
||
|
# The atomic numbers and current coordinates in Bohr
|
||
|
#
|
||
|
6 1.9735191 0.1551682 0.0678978
|
||
|
1 4.0185060 0.1551840 0.0678980
|
||
|
1 1.2918650 -0.9719763 1.6321424
|
||
|
1 1.2918649 -0.6359402 -1.6903579
|
||
|
1 1.2918469 2.0734103 0.2619089
|