Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path.24 @ 8

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

1
 Geometry   1/ 10 for iteration  24 E=  -423.385169
2
     C
3
     H    C    1.257058
4
     N    C    1.155694    H  179.999598
5
 Geometry   2/ 10 for iteration  24 E=  -423.978774
6
     C
7
     H    C    1.242486
8
     N    C    1.138889    H  143.953822
9
 Geometry   3/ 10 for iteration  24 E=  -425.333604
10
     C
11
     H    C    1.205646
12
     N    C    1.115585    H  119.399044
13
 Geometry   4/ 10 for iteration  24 E=  -427.578514
14
     C
15
     H    C    1.210157
16
     N    C    1.105604    H   96.327876
17
 Geometry   5/ 10 for iteration  24 E=  -430.042541
18
     C
19
     H    C    1.203952
20
     N    C    1.164676    H   75.388329
21
 Geometry   6/ 10 for iteration  24 E=  -431.777969
22
     C
23
     H    C    1.527154
24
     N    C    1.187472    H   56.470534
25
 Geometry   7/ 10 for iteration  24 E=  -432.514126
26
     C
27
     H    C    1.820656
28
     N    C    1.105116    H   44.442442
29
 Geometry   8/ 10 for iteration  24 E=  -433.143461
30
     C
31
     H    C    2.075666
32
     N    C    1.078679    H   30.088071
33
 Geometry   9/ 10 for iteration  24 E=  -433.601713
34
     C
35
     H    C    2.262178
36
     N    C    1.079465    H   14.904171
37
 Geometry  10/ 10 for iteration  24 E=  -433.770482
38
     C
39
     H    C    2.340698
40
     N    C    1.091893    H   -0.003718