1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
|
[Gabedit Format]
[GEOCONV]
energy
-0.39712144737480557E+02
-0.39726781493586287E+02
-0.39726863372967564E+02
max-force
0.0808598
0.0046851
0.0002121
rms-force
0.0284553
0.0014464
0.0000744
[GEOMETRIES]
5
C 0.0000000 0.0000000 0.0000000
H 0.0000000 0.0000000 1.0500000
H 1.0370900 0.0000000 -0.3666670
H -0.5421150 -0.9389710 -0.3833330
H -0.5656850 0.9797960 -0.4000000
5
C -0.0107729 0.0065459 -0.0148069
H -0.0170856 0.0107346 1.0676263
H 1.0087956 0.0111409 -0.3862514
H -0.5286728 -0.8720898 -0.3850459
H -0.5229743 0.8844933 -0.3815221
5
C -0.0143300 0.0084062 -0.0200280
H -0.0140264 0.0079137 1.0628683
H 1.0065522 0.0078516 -0.3808793
H -0.5241763 -0.8761719 -0.3808191
H -0.5247295 0.8928254 -0.3811419
|
