A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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907 lines
57 KiB

$orca_opt_file
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$TSSearch
0
-1
19
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0.51755777
0.12771909
0.02229115
0.02571489
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0.20350724
0.01763736
0.26566776
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-0.27927778
-0.02982954
0.08659060
0.04436500
# redundant internal coordinates
# nbonds nangles ndihedrals nimpropers ncartesians
# bond definitions A B
# angle definitions A B C
# dihedral definitions A B C D
# improper torsion definitions A B C D
# cartesian definitions A x/y/z
$redundant_internals
6 10 3 0 0
1 0 0
2 0 0
3 0 0
4 0 0
5 0 0
6 2 0
1 0 3 0 0
1 0 4 0 0
2 0 4 0 0
2 0 3 0 0
1 0 5 0 0
2 0 5 0 0
3 0 5 0 0
4 0 5 0 0
3 0 4 0 0
0 2 6 0 0
6 2 0 4 0
6 2 0 5 0
6 2 0 3 0
$energies
50
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$gradients
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6 7 8 9 10 11
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18 0.071834 -0.501288 0.331667 0.033509 0.034149 -0.640676
12 13 14 15 16 17
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18 19 20
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16 -0.085198 0.515896 -0.159931
17 -0.085198 0.515896 -0.159931
18 -0.085198 0.515896 -0.159931