Statistics
| Revision:

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

History | View | Annotate | Download (1.2 kB)

1 8 pfleura2
 Geometry   1/ 10 for iteration   4 E=  -423.279873
2 8 pfleura2
     C
3 8 pfleura2
     H    C    1.158773
4 8 pfleura2
     N    C    1.159821    H  179.999998
5 8 pfleura2
 Geometry   2/ 10 for iteration   4 E=  -423.958561
6 8 pfleura2
     C
7 8 pfleura2
     H    C    1.172629
8 8 pfleura2
     N    C    1.145087    H  143.261645
9 8 pfleura2
 Geometry   3/ 10 for iteration   4 E=  -425.425212
10 8 pfleura2
     C
11 8 pfleura2
     H    C    1.161004
12 8 pfleura2
     N    C    1.126324    H  117.754269
13 8 pfleura2
 Geometry   4/ 10 for iteration   4 E=  -427.516878
14 8 pfleura2
     C
15 8 pfleura2
     H    C    1.151757
16 8 pfleura2
     N    C    1.115348    H   96.311873
17 8 pfleura2
 Geometry   5/ 10 for iteration   4 E=  -430.341447
18 8 pfleura2
     C
19 8 pfleura2
     H    C    1.250004
20 8 pfleura2
     N    C    1.167322    H   73.295605
21 8 pfleura2
 Geometry   6/ 10 for iteration   4 E=  -431.802926
22 8 pfleura2
     C
23 8 pfleura2
     H    C    1.547276
24 8 pfleura2
     N    C    1.152326    H   56.732473
25 8 pfleura2
 Geometry   7/ 10 for iteration   4 E=  -432.234020
26 8 pfleura2
     C
27 8 pfleura2
     H    C    1.781499
28 8 pfleura2
     N    C    1.113497    H   41.793152
29 8 pfleura2
 Geometry   8/ 10 for iteration   4 E=  -431.030016
30 8 pfleura2
     C
31 8 pfleura2
     H    C    1.920981
32 8 pfleura2
     N    C    1.081976    H   27.251986
33 8 pfleura2
 Geometry   9/ 10 for iteration   4 E=  -430.853469
34 8 pfleura2
     C
35 8 pfleura2
     H    C    2.138670
36 8 pfleura2
     N    C    1.151127    H   13.241126
37 8 pfleura2
 Geometry  10/ 10 for iteration   4 E=  -433.266223
38 8 pfleura2
     C
39 8 pfleura2
     H    C    2.256138
40 8 pfleura2
     N    C    1.105216    H    1.464882