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

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1 8 pfleura2
     3
2 8 pfleura2
 Geometry   1/ 10 for iteration   4 E=  -423.279873
3 8 pfleura2
          H      1.15877311      0.00000000      0.00000000
4 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
5 8 pfleura2
          N     -1.15982059      0.00000005      0.00000000
6 8 pfleura2
     3
7 8 pfleura2
 Geometry   2/ 10 for iteration   4 E=  -423.958561
8 8 pfleura2
          H      1.17262857      0.00000000      0.00000000
9 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
10 8 pfleura2
          N     -0.91764469      0.68494733      0.00000000
11 8 pfleura2
     3
12 8 pfleura2
 Geometry   3/ 10 for iteration   4 E=  -425.425212
13 8 pfleura2
          H      1.16100390      0.00000000      0.00000000
14 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
15 8 pfleura2
          N     -0.52450720      0.99674395      0.00000000
16 8 pfleura2
     3
17 8 pfleura2
 Geometry   4/ 10 for iteration   4 E=  -427.516878
18 8 pfleura2
          H      1.15175664      0.00000000      0.00000000
19 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
20 8 pfleura2
          N     -0.12262163      1.10858661      0.00000000
21 8 pfleura2
     3
22 8 pfleura2
 Geometry   5/ 10 for iteration   4 E=  -430.341447
23 8 pfleura2
          H      1.25000393      0.00000000      0.00000000
24 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
25 8 pfleura2
          N      0.33552804      1.11806162      0.00000000
26 8 pfleura2
     3
27 8 pfleura2
 Geometry   6/ 10 for iteration   4 E=  -431.802926
28 8 pfleura2
          H      1.54727645      0.00000000      0.00000000
29 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
30 8 pfleura2
          N      0.63210727      0.96348092      0.00000000
31 8 pfleura2
     3
32 8 pfleura2
 Geometry   7/ 10 for iteration   4 E=  -432.234020
33 8 pfleura2
          H      1.78149861      0.00000000      0.00000000
34 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
35 8 pfleura2
          N      0.83017415      0.74208283      0.00000000
36 8 pfleura2
     3
37 8 pfleura2
 Geometry   8/ 10 for iteration   4 E=  -431.030016
38 8 pfleura2
          H      1.92098066      0.00000000      0.00000000
39 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
40 8 pfleura2
          N      0.96187792      0.49544186      0.00000000
41 8 pfleura2
     3
42 8 pfleura2
 Geometry   9/ 10 for iteration   4 E=  -430.853469
43 8 pfleura2
          H      2.13866979      0.00000000      0.00000000
44 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
45 8 pfleura2
          N      1.12052398      0.26366521      0.00000000
46 8 pfleura2
     3
47 8 pfleura2
 Geometry  10/ 10 for iteration   4 E=  -433.266223
48 8 pfleura2
          H      2.25613832      0.00000000      0.00000000
49 8 pfleura2
          C      0.00000000      0.00000000      0.00000000
50 8 pfleura2
          N      1.10485524      0.02825401      0.00000000