root / examples / Siesta / HCN_zmat / Test / Path.6 @ 8
Historique | Voir | Annoter | Télécharger (1,21 ko)
1 |
Geometry 1/ 10 for iteration 6 E= -423.369479 |
---|---|
2 |
C |
3 |
H C 1.218537 |
4 |
N C 1.153328 H 179.999978 |
5 |
Geometry 2/ 10 for iteration 6 E= -423.980825 |
6 |
C |
7 |
H C 1.232930 |
8 |
N C 1.136426 H 143.919147 |
9 |
Geometry 3/ 10 for iteration 6 E= -425.243470 |
10 |
C |
11 |
H C 1.190784 |
12 |
N C 1.113840 H 120.524032 |
13 |
Geometry 4/ 10 for iteration 6 E= -427.253799 |
14 |
C |
15 |
H C 1.161054 |
16 |
N C 1.118421 H 98.791824 |
17 |
Geometry 5/ 10 for iteration 6 E= -429.922966 |
18 |
C |
19 |
H C 1.213042 |
20 |
N C 1.157164 H 76.696224 |
21 |
Geometry 6/ 10 for iteration 6 E= -431.703562 |
22 |
C |
23 |
H C 1.499528 |
24 |
N C 1.177835 H 57.725710 |
25 |
Geometry 7/ 10 for iteration 6 E= -432.440651 |
26 |
C |
27 |
H C 1.792999 |
28 |
N C 1.120513 H 45.739980 |
29 |
Geometry 8/ 10 for iteration 6 E= -432.431867 |
30 |
C |
31 |
H C 1.912700 |
32 |
N C 1.025145 H 31.681629 |
33 |
Geometry 9/ 10 for iteration 6 E= -431.949087 |
34 |
C |
35 |
H C 2.165633 |
36 |
N C 1.166091 H 16.469778 |
37 |
Geometry 10/ 10 for iteration 6 E= -433.460733 |
38 |
C |
39 |
H C 2.266561 |
40 |
N C 1.100639 H 4.926513 |