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.
62 lines
1.5 KiB
62 lines
1.5 KiB
# |
|
# Number of atoms |
|
# |
|
12 |
|
# |
|
# The current total energy in Eh |
|
# |
|
-15.879640652450 |
|
# |
|
# The current gradient in Eh/bohr |
|
# |
|
0.000083151256 |
|
0.000032627904 |
|
-0.000000801280 |
|
-0.000011773444 |
|
-0.000092719019 |
|
-0.000008798638 |
|
0.000004092498 |
|
-0.000045349095 |
|
0.000008265502 |
|
-0.000095719643 |
|
0.000023986034 |
|
-0.000000346361 |
|
-0.000010542094 |
|
0.000056660251 |
|
-0.000008827102 |
|
0.000027808309 |
|
0.000031909554 |
|
0.000010537622 |
|
-0.000055844305 |
|
-0.000000629739 |
|
0.000001035977 |
|
-0.000012931289 |
|
0.000055053936 |
|
0.000010215618 |
|
0.000028823167 |
|
0.000043789233 |
|
-0.000010112181 |
|
0.000056885559 |
|
-0.000009417128 |
|
0.000000682946 |
|
0.000014817015 |
|
-0.000052034477 |
|
0.000010200866 |
|
-0.000028767027 |
|
-0.000043877452 |
|
-0.000012052970 |
|
# |
|
# The atomic numbers and current coordinates in Bohr |
|
# |
|
6 2.5938463 -0.4162363 0.0103377 |
|
6 0.9500210 -2.4517633 -0.0164952 |
|
6 -1.6347236 -2.0458335 -0.0259782 |
|
6 -2.5758034 0.3955182 -0.0084365 |
|
6 -0.9319776 2.4309707 0.0184779 |
|
6 1.6528189 2.0250743 0.0277733 |
|
1 4.6108664 -0.7330783 0.0176863 |
|
1 1.6844131 -4.3568328 -0.0299365 |
|
1 -2.9175367 -3.6341720 -0.0471728 |
|
1 -4.5928432 0.7121836 -0.0157500 |
|
1 -1.6662937 4.3360760 0.0323392 |
|
1 2.9355884 3.6134472 0.0485120
|
|
|