You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
108 lines
4.0 KiB
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 |
|
|
|
|