A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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1566 lines
108 KiB

$orca_opt_file
$trust
0.300000000000
$epredict
0.000000000000
$ediffsc
1000.000000000000
$ctyp
3
$coordinates
5 45
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-2.04475927 -1.27577301 0.08222198 -1.78796438 1.59704535 0.23069777
0.95361250 2.17462125 -0.41963259 4.23440383 -0.32677144 -0.43004498
2.61655260 -0.13959407 2.50333911 0.96154935 -4.03097482 0.77170746
0.89385936 -2.76419690 -2.32302144 -2.86093198 -2.00807968 1.83836338
-3.29551230 -1.84703722 -1.46453775 -2.21028038 2.23441218 2.15693341
-3.09933983 2.56167495 -1.04520752 1.63279897 3.89404526 0.50451908
1.16123671 2.41873607 -2.46694298
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0.95689611 2.18125949 -0.42507189 4.24251283 -0.32690632 -0.40692089
2.60598788 -0.13595204 2.50043273 0.96775495 -4.03902149 0.75221183
0.90621373 -2.76154709 -2.32252208 -2.86639940 -2.02279199 1.83157043
-3.30663885 -1.85139727 -1.45324850 -2.20661252 2.24992663 2.15502155
-3.10438124 2.57143993 -1.02876249 1.63783406 3.90122996 0.48219912
1.16527752 2.40899667 -2.46564902
2.37508365 -0.16624072 0.45528928 0.62269291 -2.31903359 -0.33295281
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0.91169575 -2.74888366 -2.32853975 -2.86146621 -2.02879486 1.83191501
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1.16368773 2.39131604 -2.47149333
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0.95732118 2.17868998 -0.43712297 4.25077040 -0.32781503 -0.36563438
2.56395145 -0.12845105 2.51365132 0.96903818 -4.04456628 0.72510656
0.91558103 -2.73246875 -2.33675879 -2.85391300 -2.03304552 1.83433421
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-3.10841648 2.57250982 -1.01091545 1.64006194 3.90818160 0.44503195
1.16001267 2.37008393 -2.47970073
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0.95721384 2.17677820 -0.44120424 4.25359723 -0.32802208 -0.35075708
2.54788993 -0.12617923 2.51952128 0.96944193 -4.04675545 0.71586606
0.91678080 -2.72067721 -2.34244489 -2.84850098 -2.03426920 1.83651504
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-3.10986628 2.57303630 -1.00521341 1.64092011 3.91068258 0.43186542
1.15657452 2.35564736 -2.48561420
# 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
15 30 45 0 0
1 0 0
2 1 0
3 2 0
4 3 0
4 0 0
5 0 0
6 0 0
7 1 0
8 1 0
9 2 0
10 2 0
11 3 0
12 3 0
13 4 0
14 4 0
4 0 5 0 0
1 0 4 0 0
1 0 5 0 0
5 0 6 0 0
1 0 6 0 0
4 0 6 0 0
2 1 8 0 0
2 1 7 0 0
7 1 8 0 0
0 1 7 0 0
0 1 2 0 0
0 1 8 0 0
9 2 10 0 0
1 2 3 0 0
1 2 10 0 0
3 2 9 0 0
1 2 9 0 0
3 2 10 0 0
11 3 12 0 0
4 3 12 0 0
2 3 12 0 0
4 3 11 0 0
2 3 11 0 0
2 3 4 0 0
13 4 14 0 0
3 4 14 0 0
0 4 14 0 0
3 4 13 0 0
0 4 13 0 0
0 4 3 0 0
7 1 0 5 0
7 1 0 6 0
2 1 0 5 0
7 1 0 4 0
8 1 0 6 0
2 1 0 4 0
2 1 0 6 0
8 1 0 5 0
8 1 0 4 0
9 2 1 7 0
3 2 1 8 0
3 2 1 0 0
10 2 1 8 0
9 2 1 8 0
10 2 1 7 0
10 2 1 0 0
3 2 1 7 0
9 2 1 0 0
12 3 2 9 0
12 3 2 1 0
11 3 2 10 0
11 3 2 9 0
4 3 2 9 0
4 3 2 1 0
11 3 2 1 0
12 3 2 10 0
4 3 2 10 0
13 4 0 1 0
3 4 0 6 0
3 4 0 5 0
3 4 0 1 0
14 4 3 12 0
14 4 3 11 0
13 4 3 12 0
13 4 3 11 0
13 4 3 2 0
0 4 3 12 0
0 4 3 11 0
0 4 3 2 0
14 4 0 6 0
14 4 0 5 0
14 4 3 2 0
14 4 0 1 0
13 4 0 6 0
13 4 0 5 0
$energies
5
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-15.8142412223799997
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$gradients
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$redundant_coords
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