Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path.14 @ 8

Historique | Voir | Annoter | Télécharger (1,21 ko)

1
 Geometry   1/ 10 for iteration  14 E=  -423.385169
2
     C
3
     H    C    1.257058
4
     N    C    1.155694    H  179.999598
5
 Geometry   2/ 10 for iteration  14 E=  -423.950095
6
     C
7
     H    C    1.235840
8
     N    C    1.131614    H  144.788303
9
 Geometry   3/ 10 for iteration  14 E=  -425.368002
10
     C
11
     H    C    1.216528
12
     N    C    1.115628    H  118.951577
13
 Geometry   4/ 10 for iteration  14 E=  -427.722504
14
     C
15
     H    C    1.229479
16
     N    C    1.147474    H   94.870554
17
 Geometry   5/ 10 for iteration  14 E=  -429.931414
18
     C
19
     H    C    1.208675
20
     N    C    1.152312    H   76.499572
21
 Geometry   6/ 10 for iteration  14 E=  -431.761117
22
     C
23
     H    C    1.521089
24
     N    C    1.183468    H   56.813981
25
 Geometry   7/ 10 for iteration  14 E=  -432.491735
26
     C
27
     H    C    1.812867
28
     N    C    1.111652    H   44.862936
29
 Geometry   8/ 10 for iteration  14 E=  -433.121788
30
     C
31
     H    C    2.066855
32
     N    C    1.078971    H   30.665368
33
 Geometry   9/ 10 for iteration  14 E=  -433.580162
34
     C
35
     H    C    2.250954
36
     N    C    1.077813    H   15.786423
37
 Geometry  10/ 10 for iteration  14 E=  -433.766453
38
     C
39
     H    C    2.347910
40
     N    C    1.091962    H    1.220597