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root / examples / Siesta / HCN_zmat / Test / Path_cart.28 @ 8

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1 8 pfleura2
     3
2 8 pfleura2
 Geometry   1/ 10 for iteration  28 E=  -423.385169
3 8 pfleura2
          H      1.25705804      0.00000000      0.00000000
4 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
5 8 pfleura2
          N     -1.15569419      0.00000811      0.00000000
6 8 pfleura2
     3
7 8 pfleura2
 Geometry   2/ 10 for iteration  28 E=  -423.972891
8 8 pfleura2
          H      1.24534882      0.00000000      0.00000000
9 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
10 8 pfleura2
          N     -0.91728467      0.66416487      0.00000000
11 8 pfleura2
     3
12 8 pfleura2
 Geometry   3/ 10 for iteration  28 E=  -425.384025
13 8 pfleura2
          H      1.21600700      0.00000000      0.00000000
14 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
15 8 pfleura2
          N     -0.53503274      0.97510112      0.00000000
16 8 pfleura2
     3
17 8 pfleura2
 Geometry   4/ 10 for iteration  28 E=  -427.691291
18 8 pfleura2
          H      1.22283721      0.00000000      0.00000000
19 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
20 8 pfleura2
          N     -0.10447115      1.11362215      0.00000000
21 8 pfleura2
     3
22 8 pfleura2
 Geometry   5/ 10 for iteration  28 E=  -430.008410
23 8 pfleura2
          H      1.19750797      0.00000000      0.00000000
24 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
25 8 pfleura2
          N      0.28992984      1.12428076      0.00000000
26 8 pfleura2
     3
27 8 pfleura2
 Geometry   6/ 10 for iteration  28 E=  -431.775490
28 8 pfleura2
          H      1.52840657      0.00000000      0.00000000
29 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
30 8 pfleura2
          N      0.64689783      0.98589495      0.00000000
31 8 pfleura2
     3
32 8 pfleura2
 Geometry   7/ 10 for iteration  28 E=  -432.509412
33 8 pfleura2
          H      1.81991713      0.00000000      0.00000000
34 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
35 8 pfleura2
          N      0.78700655      0.77582264      0.00000000
36 8 pfleura2
     3
37 8 pfleura2
 Geometry   8/ 10 for iteration  28 E=  -433.148061
38 8 pfleura2
          H      2.07764069      0.00000000      0.00000000
39 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
40 8 pfleura2
          N      0.93417679      0.53870537      0.00000000
41 8 pfleura2
     3
42 8 pfleura2
 Geometry   9/ 10 for iteration  28 E=  -433.597195
43 8 pfleura2
          H      2.26030184      0.00000000      0.00000000
44 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
45 8 pfleura2
          N      1.04198899      0.28136819      0.00000000
46 8 pfleura2
     3
47 8 pfleura2
 Geometry  10/ 10 for iteration  28 E=  -433.770482
48 8 pfleura2
          H      2.34069810      0.00000000      0.00000000
49 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
50 8 pfleura2
          N      1.09189258     -0.00007085      0.00000000