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

$orca_opt_file
$trust
0.300000000000
$epredict
0.000000000000
$ediffsc
1000.000000000000
$ctyp
3
$coordinates
4 9
1.98370221 -0.15813228 -0.08386605 3.81274924 -0.07056237 -0.07831025
1.45675208 1.59203758 0.02734434
1.99330886 -0.14456994 -0.08300432 3.80892425 -0.07803289 -0.07878492
1.45097042 1.58594575 0.02695728
2.00205950 -0.13221833 -0.08221953 3.81266944 -0.08993888 -0.07954146
1.43847460 1.58550013 0.02692903
2.00373966 -0.12984765 -0.08206890 3.81550173 -0.09371593 -0.07978147
1.43396216 1.58690650 0.02701841
# 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
2 1 0 0 0
1 0 0
2 0 0
1 0 2 0 0
$energies
4
-5.0702078595800000
-5.0704605976700003
-5.0705386308299998
-5.0705442519400004
$gradients
4 9
-0.0086794729080394 -0.0122541494162030 -0.0007786032833715 0.0070088633952716
0.0042423401895976 0.0002695308962960 0.0016706095127677 0.0080118092266056
0.0005090723870755
-0.0031382539585795 -0.0044297040080079 -0.0002814542188876 0.0010344217230823
0.0025920528541352 0.0001646973996368 0.0021038322354973 0.0018376511538726
0.0001167568192508
0.0000666940764980 0.0000950349390804 0.0000060383249075 -0.0009648819781107
0.0006100927511300 0.0000387705271204 0.0008981879016127 -0.0007051276902104
-0.0000448088520279
0.0001196501489497 0.0001690974661477 0.0000107441022121 -0.0002766739538860
0.0000685382752274 0.0000043562936648 0.0001570238049363 -0.0002376357413752
-0.0000151003958770
$redundant_coords
4 3
1.8311505633311638 1.8311577557590906 1.8147557846209574
1.8168390787648749 1.8168398640652590 1.8372194839290827
1.8111054822077493 1.8111041034124609 1.8638404897035343
1.8121237618350157 1.8121234137208606 1.8706674149095512
$redundant_gradients
4 3
0.0072045083914441 0.0072076330824108 -0.0071600850188771
0.0011290347467890 0.0011293972069724 -0.0046466957973920
-0.0009503183044130 -0.0009509706257080 -0.0011477446624323
-0.0002752466533550 -0.0002754106249963 -0.0001344423486389
$hessian_approx
9 9
0 1 2 3 4 5
0 0.562552 -0.087487 -0.005561 -0.491862 -0.051227 -0.003253
1 -0.087487 0.498562 0.031680 -0.009891 -0.039539 -0.002512
2 -0.005561 0.031680 0.002013 -0.000627 -0.002512 -0.000160
3 -0.491862 -0.009891 -0.000627 0.513442 0.005266 0.000331
4 -0.051227 -0.039539 -0.002512 0.005266 0.043180 0.002743
5 -0.003253 -0.002512 -0.000160 0.000331 0.002743 0.000175
6 -0.070689 0.097379 0.006188 -0.021581 0.045961 0.002921
7 0.138715 -0.459022 -0.029168 0.004624 -0.003641 -0.000231
8 0.008815 -0.029167 -0.001854 0.000293 -0.000232 -0.000015
6 7 8
0 -0.070689 0.138715 0.008815
1 0.097379 -0.459022 -0.029167
2 0.006188 -0.029168 -0.001854
3 -0.021581 0.004624 0.000293
4 0.045961 -0.003641 -0.000232
5 0.002921 -0.000231 -0.000015
6 0.092269 -0.143339 -0.009108
7 -0.143339 0.462663 0.029399
8 -0.009108 0.029399 0.001868
$bmatrix
3 9
0 1 2 3 4 5
0 -0.999800 -0.019939 -0.001262 0.999800 0.019939 0.001262
1 0.314425 -0.947372 -0.060199 0.000000 0.000000 0.000000
2 0.512826 0.723781 0.045988 0.011025 -0.550618 -0.034987
6 7 8
0 0.000000 0.000000 0.000000
1 -0.314425 0.947372 0.060199
2 -0.523851 -0.173163 -0.011001