| http://www.ccl.net/cca/software/SOURCES/FORTRAN/EHT/test2.shtml |
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CCL test2.dat | |||
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Tetrakis isocyanato cobalt (perfect tetrahedral) isocyanides =30 degrees
0 13 -1 3 2 FFFFTTTFFFFFFTFFTFTT
2.4184600 2.4184600 1.8024140
-2.4184600 -2.4184600 1.8024140
-2.4184600 2.4184600 -1.8024140
2.4184600 -2.4184600 -1.8024140
0.0000000 0.0000000 0.0000000
1.0311480 1.0311480 1.0311480
-1.0311480 -1.0311480 1.0311480
-1.0311480 1.0311480 -1.0311480
1.0311480 -1.0311480 -1.0311480
1.7101110 1.7101110 1.7101110
-1.7101110 -1.7101110 1.7101110
-1.7101110 1.7101110 -1.7101110
1.7101110 -1.7101110 -1.7101110
* H H H * * C C C * N N N
H 1 1 1.3 -13.6
CO 9 4 1.600 -8.00 4 1.600 -8.00 3 5.55 -17.9 0.555 2.00 0.6460
C 4 2 1.625 -21.4 2 1.625 -11.4
N 5 2 1.950 -26.0 2 1.950 -13.4
13.618 27.18 13.60 12.8
0.899 8.263 7.33 6.5
0.899 9.329 8.74
0.899 8.846 10.4
0.936 6.441 3.81 4.5
0.936 7.519 5.04
0.936 7.519 5.06
1.717 11.3 5.55 11.3
1.717 13.172 9.37
1.717 13.086 11.0
11.9 20.4 11.9
11.9 10.6 11.9
13.7 26.4 13.7
13.7 13.4 13.7
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