Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path.4 @ 8

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

1
 Geometry   1/ 10 for iteration   4 E=  -423.279873
2
     C
3
     H    C    1.158773
4
     N    C    1.159821    H  179.999998
5
 Geometry   2/ 10 for iteration   4 E=  -423.958561
6
     C
7
     H    C    1.172629
8
     N    C    1.145087    H  143.261645
9
 Geometry   3/ 10 for iteration   4 E=  -425.425212
10
     C
11
     H    C    1.161004
12
     N    C    1.126324    H  117.754269
13
 Geometry   4/ 10 for iteration   4 E=  -427.516878
14
     C
15
     H    C    1.151757
16
     N    C    1.115348    H   96.311873
17
 Geometry   5/ 10 for iteration   4 E=  -430.341447
18
     C
19
     H    C    1.250004
20
     N    C    1.167322    H   73.295605
21
 Geometry   6/ 10 for iteration   4 E=  -431.802926
22
     C
23
     H    C    1.547276
24
     N    C    1.152326    H   56.732473
25
 Geometry   7/ 10 for iteration   4 E=  -432.234020
26
     C
27
     H    C    1.781499
28
     N    C    1.113497    H   41.793152
29
 Geometry   8/ 10 for iteration   4 E=  -431.030016
30
     C
31
     H    C    1.920981
32
     N    C    1.081976    H   27.251986
33
 Geometry   9/ 10 for iteration   4 E=  -430.853469
34
     C
35
     H    C    2.138670
36
     N    C    1.151127    H   13.241126
37
 Geometry  10/ 10 for iteration   4 E=  -433.266223
38
     C
39
     H    C    2.256138
40
     N    C    1.105216    H    1.464882