Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path_cart.0 @ 8

Historique | Voir | Annoter | Télécharger (3,13 ko)

1
     3
2
 Geometry   1/ 10 for iteration   0 E=  -422.919422                                                                                  
3
          H      1.06900000      0.00000000      0.00000000
4
          C      0.00000000      0.00000000      0.00000000
5
          N     -1.16010000      0.00000000      0.00000000
6
     3
7
 Geometry   2/ 10 for iteration   0 E=  -423.720988                                                                                  
8
          H      1.08202000      0.00000000      0.00000000
9
          C      0.00000000      0.00000000      0.00000000
10
          N     -0.91665884      0.71103345      0.00000000
11
     3
12
 Geometry   3/ 10 for iteration   0 E=  -425.490375                                                                                  
13
          H      1.09156800      0.00000000      0.00000000
14
          C      0.00000000      0.00000000      0.00000000
15
          N     -0.48071714      1.05581393      0.00000000
16
     3
17
 Geometry   4/ 10 for iteration   0 E=  -427.783356                                                                                  
18
          H      1.09913200      0.00000000      0.00000000
19
          C      0.00000000      0.00000000      0.00000000
20
          N     -0.05100741      1.15897811      0.00000000
21
     3
22
 Geometry   5/ 10 for iteration   0 E=  -430.643817                                                                                  
23
          H      1.33320001      0.00000000      0.00000000
24
          C      0.00000000      0.00000000      0.00000000
25
          N      0.37921589      1.09634763      0.00000000
26
     3
27
 Geometry   6/ 10 for iteration   0 E=  -431.804107                                                                                  
28
          H      1.55319993      0.00000000      0.00000000
29
          C      0.00000000      0.00000000      0.00000000
30
          N      0.69943363      0.92548853      0.00000000
31
     3
32
 Geometry   7/ 10 for iteration   0 E=  -430.307582                                                                                  
33
          H      1.73800005      0.00000000      0.00000000
34
          C      0.00000000      0.00000000      0.00000000
35
          N      0.91661305      0.71099786      0.00000000
36
     3
37
 Geometry   8/ 10 for iteration   0 E=  -426.434234                                                                                  
38
          H      1.90519999      0.00000000      0.00000000
39
          C      0.00000000      0.00000000      0.00000000
40
          N      1.05874670      0.47404389      0.00000000
41
     3
42
 Geometry   9/ 10 for iteration   0 E=  -426.040719                                                                                  
43
          H      2.05919998      0.00000000      0.00000000
44
          C      0.00000000      0.00000000      0.00000000
45
          N      1.13664440      0.23166617      0.00000000
46
     3
47
 Geometry  10/ 10 for iteration   0 E=  -430.710152                                                                                  
48
          H      2.20000000      0.00000000      0.00000000
49
          C      0.00000000      0.00000000      0.00000000
50
          N      1.16000000      0.00000000      0.00000000