Materials Informatics Database

Entry: df1b2b1f-eaac-4a46-a5ba-8299e14877e8


Entry type:	ORCA
Authors:	A.A. Alves Jr
Contact:	aalvesju@gmail.com
Description:	Some molecules calculated using ORCA. Data kindly shared by Felipe Crastro.
Keywords:	ORCA 5, molecule
Dataset:	ORCA molecule - Example dataset
Upload date:	2026-03-10T00:05:22 UTC
Files:	orca.out, orca.xyz, midb.xyz, midb.pdb
Published:	True
User:	aalvesju
Referenced in collections:
Elements (elements):	H, C, O
Number of elements (number_of_elements):	3
Formula (formula):	C9H60O2

SMILES : [H]c1c([H])c([H])c(C(=O)OC([H])([H])C([H])([H])[H])c([H])c1[H]
Reduced SMILES : CCOC(=O)c1ccccc1
Kekulized SMILES : [H]C1=C([H])C([H])=C(C(=O)OC([H])([H])C([H])([H])[H])C([H])=C1[H]
InChI : InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Charge : 0
Enthalpy ( hartree/particle): -498.60466951
Entropy : 0.00015298829448264298
Energy
- Alpha
  - Homo ( eV): -7.0967292210399995
  - Gap ( eV): 5.8168689365983
- Beta
  - Homo ( eV): -7.0967292210399995
  - Gap ( eV): 5.8168689365983
- Total ( eV): -13572.663279974759
- Free energy ( hartree/particle): -498.65028297
Orbitals
- Homos ( array[1])
  1. 39
- Energies ( eV, array[1, 204])
  1. [-521.6923747797622, -520.1218969029865, -280.4955285344861, -278.73835334488234, -277.5762911463221, -277.5471749643186, -277.5065483664389, -277.45607124717117, -277.44382612389865, -277.4339483911255, -277.23307394668643, -29.65455925671425, -27.1804729165832, -23.25618302159745, -21.1278445399117, -20.31996572916225, -20.19903833400005, -17.88236985638325, -16.645748462786003, -16.319402321881352, -15.308009562342951, -14.5867718015927, -13.3487082045878, -13.19983471697925, -12.67100865991755, -12.2149730578646, -11.99132268413865, -11.61058098451905, -11.5993426824934, -10.943439457248202, -10.7053398380607, -10.23210664065615, -9.8807260255055, -9.695226013619651, -9.65337490341275, -9.374322149725, -8.1236324700569, -7.4384497944979, -7.1269066470604505, -7.0967292210399995, -1.2798602844417, -0.3572854857065, 1.497170405451, 1.61834270307865, 1.85470079362295, 2.4020850152887503, 2.71512478890395, 2.90555006148385, 3.2074875899986504, 3.3262108629718, 3.87215288122995, 4.2074787792011, 4.41306079325385, 4.9870577494985495, 5.3772962225006005, 5.95393268309515, 6.7946284242149, 7.4384497944979, 7.706427514470301, 7.76387074831085, 8.02836541099685, 8.72448706334595, 9.2596533731243, 9.8281536295889, 11.0183251889058, 11.1947093867999, 11.254166263134149, 11.6722691944274, 12.191516843951499, 12.410704550529251, 12.47323631337415, 12.68113129515615, 13.09556068946765, 13.2692509602418, 13.3414155533944, 13.960665042977249, 14.490742823751251, 14.5230427378056, 15.480448109404799, 16.1991007885753, 16.335865209836598, 16.59380192872555, 16.9321210790522, 17.15190743610105, 17.5345811440592, 17.6313992520671, 17.762939087398802, 18.0527947609514, 18.148089031396502, 18.29701694177515, 18.4199851908161, 18.53310291846895, 18.71487497060295, 19.04130274566275, 19.265034753543848, 19.4151599648647, 19.58901350394915, 20.2063037738084, 20.4985540492454, 20.642012471229002, 21.10338150475175, 22.6070010084596, 22.7745142948274, 23.9763323269457, 24.8591240807378, 26.60182281349495, 27.112009071797402, 27.629923363454054, 28.616825876447454, 29.03860234472245, 30.4011580283311, 30.53179988795615, 32.27936945863725, 33.2529111815711, 33.384886399063596, 33.7599137078227, 33.8339830979288, 34.1549685959786, 34.7294553571542, 35.47893853558635, 35.4946939275303, 35.99671677031775, 36.4732697566984, 37.00789183877575, 38.0233390946866, 41.0971915727047, 41.6059356275995, 41.797830314972096, 43.2408500641736, 43.3389198958938, 45.04227096586865, 45.3218135244873, 45.790720111668904, 46.2292587931347, 46.801459797966096, 47.0516412721158, 47.2938225990608, 47.42060044200875, 47.61369243032355, 47.66942134690595, 47.76700137369525, 47.794974677526646, 48.175934068226645, 48.624051157230056, 48.698038913181, 48.8984779754593, 49.565320177494606, 50.1247318313525, 52.478054044631655, 52.5845866171024, 52.66107782047795, 53.05237753749695, 53.81075883884045, 53.82093589684915, 53.87497770755845, 54.183745293720804, 56.11164471312825, 56.32435611006411, 57.141405157575406, 57.430063530185805, 58.15935586091085, 58.37307407909355, 58.5574856355774, 59.46947520552815, 61.219003995932844, 62.0730333157271, 62.22310410427785, 62.4715712611694, 62.597315071485454, 63.09833109302605, 63.82079336610355, 64.1038734047787, 66.4248957040035, 67.68568080752515, 68.23475213506406, 68.9175674201237, 70.0268123203019, 70.9692514301236, 71.10163481839186, 71.63519565645225, 71.8546010541104, 71.9675283020679, 73.83186192599855, 73.9671841438522, 74.3807971966122, 74.90581365976689, 77.31783083059891, 77.5988155926252, 77.9504955330114, 78.38133339250805, 78.66384199209715, 79.1262994810219, 79.72688196046045, 82.12001443006776, 82.21062834228425, 82.45697301114191, 85.14309046358255, 86.21478365239174, 87.54253597452144, 88.04431391484344, 93.28038304893455, 96.85614952419989, 100.06633104131849, 100.73652024371495]
- Molecular orbital symmetry ( array[1, 204])
  1. ['A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A']
- Basis number : 204
- Mo number : 204
Multiplicity : 1
Pressure ( atm): 1.0
Temperature ( kelvin): 298.15
Energies
- Zero-point correction ( hartree/particle): 0.17100653
Partial charges
- Mulliken
  1. -0.013981
  2. 0.187186
  3. -0.318522
  4. 0.225588
  5. -0.226261
  6. -0.043361
  7. 0.015727
  8. 0.024312
  9. 0.031588
  10. 0.022429
  11. 0.02522
  12. 0.020815
  13. 0.033176
  14. 0.023445
  15. 0.020198
  16. 0.019738
  17. -0.002056
  18. -0.011481
  19. -0.010128
  20. -0.013439
  21. -0.010195
- Lowdin
  1. -0.068449
  2. 0.094922
  3. -0.098946
  4. 0.089417
  5. -0.182074
  6. -0.06989
  7. 0.010571
  8. -0.024723
  9. -0.009892
  10. -0.026231
  11. -2.4e-05
  12. 0.030585
  13. 0.034323
  14. 0.029195
  15. 0.019053
  16. 0.019741
  17. 0.035022
  18. 0.029478
  19. 0.029025
  20. 0.02864
  21. 0.030256
Total dipole moment ( a.u., array[2, 3])
1. [0.0, 0.0, 0.0]
2. [-0.10390658588240001, -1.0238916338309, -1.6725198542646003]
Number of atoms : 21

Coords
- 3d ( angstroms, array[35, 21, 3])
  1. 11.138961
  2. 6.900268
  3. 6.798377
  4. 10.318099
  5. 7.598845
  6. 7.883726
  7. 8.921367
  8. 7.436454
  9. 7.577693
  10. 8.045871
  11. 7.974721
  12. 8.447356
  13. 8.386471
  14. 8.575459
  15. 9.441894
  16. 6.622778
  17. 7.751589
  18. 8.04486
  19. 5.618384
  20. 8.319856
  21. 8.845115
  22. 4.27449
  23. 8.145402
  24. 8.513438
  25. 3.924924
  26. 7.40053
  27. 7.380873
  28. 4.921997
  29. 6.831091
  30. 6.581219
  31. 6.268384
  32. 7.005592
  33. 6.908979
  34. 11.888896
  35. 6.222457
  36. 7.233446
  37. 10.476098
  38. 6.296792
  39. 6.16021
  40. 11.665973
  41. 7.61722
  42. 6.150841
  43. 10.506804
  44. 7.183674
  45. 8.886622
  46. 10.535431
  47. 8.677096
  48. 7.947293
  49. 5.91866
  50. 8.895402
  51. 9.723193
  52. 3.496176
  53. 8.590819
  54. 9.138605
  55. 2.871433
  56. 7.263461
  57. 7.121705
  58. 4.648274
  59. 6.248705
  60. 5.697437
  61. 7.051531
  62. 6.565566
  63. 6.290117
Mass ( daltons, array[21])
1. 12.011
2. 12.011
3. 15.999
4. 12.011
5. 15.999
6. 12.011
7. 12.011
8. 12.011
9. 12.011
10. 12.011
11. 12.011
12. 1.008
13. 1.008
14. 1.008
15. 1.008
16. 1.008
17. 1.008
18. 1.008
19. 1.008
20. 1.008
21. 1.008
Elements
- Number ( array[21])
  1. 6
  2. 6
  3. 8
  4. 6
  5. 8
  6. 6
  7. 6
  8. 6
  9. 6
  10. 6
  11. 6
  12. 1
  13. 1
  14. 1
  15. 1
  16. 1
  17. 1
  18. 1
  19. 1
  20. 1
  21. 1
- Atom count : 21
- Heavy atom count : 11
Core electrons ( array[21])
1. 0
2. 0
3. 0
4. 0
5. 0
6. 0
7. 0
8. 0
9. 0
10. 0
11. 0
12. 0
13. 0
14. 0
15. 0
16. 0
17. 0
18. 0
19. 0
20. 0
21. 0

Done : True
Scf
- Targets ( array[35, 3])
  1. [1e-08, 1e-07, 5e-09]
  2. [1e-08, 1e-07, 5e-09]
  3. [1e-08, 1e-07, 5e-09]
  4. [1e-08, 1e-07, 5e-09]
  5. [1e-08, 1e-07, 5e-09]
  6. [1e-08, 1e-07, 5e-09]
  7. [1e-08, 1e-07, 5e-09]
  8. [1e-08, 1e-07, 5e-09]
  9. [1e-08, 1e-07, 5e-09]
  10. [1e-08, 1e-07, 5e-09]
  11. [1e-08, 1e-07, 5e-09]
  12. [1e-08, 1e-07, 5e-09]
  13. [1e-08, 1e-07, 5e-09]
  14. [1e-08, 1e-07, 5e-09]
  15. [1e-08, 1e-07, 5e-09]
  16. [1e-08, 1e-07, 5e-09]
  17. [1e-08, 1e-07, 5e-09]
  18. [1e-08, 1e-07, 5e-09]
  19. [1e-08, 1e-07, 5e-09]
  20. [1e-08, 1e-07, 5e-09]
  21. [1e-08, 1e-07, 5e-09]
  22. [1e-08, 1e-07, 5e-09]
  23. [1e-08, 1e-07, 5e-09]
  24. [1e-08, 1e-07, 5e-09]
  25. [1e-08, 1e-07, 5e-09]
  26. [1e-08, 1e-07, 5e-09]
  27. [1e-08, 1e-07, 5e-09]
  28. [1e-08, 1e-07, 5e-09]
  29. [1e-08, 1e-07, 5e-09]
  30. [1e-08, 1e-07, 5e-09]
  31. [1e-08, 1e-07, 5e-09]
  32. [1e-08, 1e-07, 5e-09]
  33. [1e-08, 1e-07, 5e-09]
  34. [1e-08, 1e-07, 5e-09]
  35. [1e-08, 1e-07, 5e-09]
- Values ( list(35, [16, 11, 11, 11, 10, 10, 9, 7, 8, 11, 12, 12, 10, 9, 12, 11, 8, 11, 10, 11, 10, 10, 10, 9, 8, 6, 8, 9, 8, 7, 7, 8, 7, 6, 5], 3))
  1. [[0.0, 0.09887177, 0.00271304], [-0.143221371644, 0.05323325, 0.00175387], [-0.052604769313, 0.06543608, 0.00281125], [-0.088983357788, 0.03456112, 0.00111029], [-0.016608233067, 0.01568213, 0.00037795], [-0.00154832851, 0.00497074, 0.00012652], [-9.22505e-05, 0.000287, 0.001756], [1.97977e-05, 0.000466, 0.00119], [2.2877e-06, 0.00047, 0.00083], [-3.8175e-06, 0.000132, 0.000283], [1.967e-07, 9.5e-05, 0.000235], [-2.739e-07, 3.8e-05, 4.5e-05], [-1e-09, 3e-05, 3e-05], [-7.1e-09, 1.1e-05, 1.2e-05], [1.6e-09, 7e-06, 7e-06], [-4.1643e-09, 4.4409e-15, 5.0081e-17]]
  2. [[0.0, 0.0160867, 0.00038646], [-0.0018169626, 0.00172, 0.043636], [-0.0042883589, 0.006156, 0.011354], [0.0002012032, 0.005781, 0.009356], [-0.0003991542, 0.001921, 0.00582], [3.15146e-05, 0.001087, 0.003207], [-5.85761e-05, 0.000272, 0.00059], [3.115e-07, 0.000152, 0.000355], [-6.228e-07, 3.2e-05, 5.1e-05], [1.2e-09, 2.4e-05, 3.2e-05], [-9.186e-09, 3.9968e-15, 3.2e-05]]
  3. [[0.0, 0.00723639, 0.00019257], [-0.0008433256, 0.001563, 0.019053], [-0.002115285, 0.004266, 0.008081], [9.72909e-05, 0.003848, 0.005924], [-0.0001745526, 0.000592, 0.002535], [3.1953e-06, 0.000435, 0.001254], [-8.4813e-06, 0.000173, 0.000285], [1.019e-07, 0.00011, 0.000168], [-1.647e-07, 3e-05, 2.8e-05], [-3.2e-09, 1.9e-05, 1.7e-05], [1.7995e-09, 2.6645e-15, 1.7e-05]]
  4. [[-498.7855667997, 0.00111, 0.006715], [-0.0001789745, 0.001718, 0.003291], [9.5399e-06, 0.001662, 0.002384], [-3.25838e-05, 0.000381, 0.00064], [-3.501e-07, 0.000403, 0.000433], [-5.88e-07, 0.000124, 0.000204], [-6.22e-08, 8.5e-05, 8e-05], [-3.68e-08, 3.2e-05, 4.3e-05], [-6.9e-09, 1e-05, 1.8e-05], [-8.5e-09, 1e-05, 7e-06], [-4.0961e-10, 2.6645e-15, 7e-06]]
  5. [[0.0, 0.00264983, 0.00010098], [-0.0002432648, 0.000687, 0.008257], [-0.0006682121, 0.001792, 0.001317], [-1.89998e-05, 0.001075, 0.001707], [1.5439e-06, 0.000642, 0.000941], [-7.5029e-06, 0.000477, 0.000527], [3.367e-07, 0.000315, 0.000315], [-6.307e-07, 7.4e-05, 7.1e-05], [1.06e-08, 4.8e-05, 4.2e-05], [-2.8971e-08, 3.5527e-15, 4.2e-05]]
  6. [[0.0, 0.0028982, 9.344e-05], [-0.0002602893, 0.000799, 0.008984], [-0.0007216321, 0.001388, 0.001578], [-2.52545e-05, 0.00045, 0.000963], [1.3573e-06, 0.000371, 0.000618], [-2.3469e-06, 8.3e-05, 0.000167], [3.64e-08, 5.2e-05, 0.000119], [-1.081e-07, 3e-05, 5.4e-05], [-2.7e-09, 2e-05, 2.2e-05], [-3.31e-10, 3.9968e-15, 2.2e-05]]
  7. [[-498.7858562812, 0.000557, 0.001394], [-2.05987e-05, 0.00043, 0.000775], [-5.202e-07, 0.000463, 0.000671], [-1.7511e-06, 0.000133, 0.000246], [-2.323e-07, 0.000162, 0.000192], [-4.62e-08, 8.1e-05, 7.1e-05], [-3.46e-08, 3.3e-05, 3.5e-05], [1.1e-09, 1.9e-05, 1.9e-05], [-2.1515e-10, 4.885e-15, 1.9e-05]]
  8. [[-498.7858722634, 0.00038, 0.000935], [-9.2663e-06, 0.000233, 0.000315], [-1.0361e-06, 7.6e-05, 0.00013], [2.52e-08, 6.2e-05, 8.8e-05], [-5.57e-08, 2e-05, 2.3e-05], [4.3e-09, 1.6e-05, 1.7e-05], [-2.2259e-09, 5.7732e-15, 1.7e-05]]
  9. [[-498.7856941318, 0.001734, 0.004363], [-0.0001778265, 0.000943, 0.001475], [-1.98643e-05, 0.000413, 0.000725], [7.905e-07, 0.000316, 0.000473], [-1.3158e-06, 4.9e-05, 6e-05], [1e-10, 4.3e-05, 4.4e-05], [-1.21e-08, 1.4e-05, 1.6e-05], [1.7126e-09, 3.5527e-15, 1.6e-05]]
  10. [[0.0, 0.00453451, 9.292e-05], [-0.0005860163, 0.001294, 0.013792], [-0.0016246088, 0.001615, 0.00246], [-5.23644e-05, 0.000626, 0.001192], [1.8253e-06, 0.000495, 0.000761], [-3.2867e-06, 0.000142, 0.000158], [1.15e-08, 0.000109, 0.000111], [-6.41e-08, 3.8e-05, 3.9e-05], [-9e-10, 2.6e-05, 1.9e-05], [-4.5e-09, 5e-06, 1.1e-05], [1.3143e-09, 3.1086e-15, 1.1e-05]]
  11. [[0.0, 0.00613375, 0.00013433], [-0.0012399252, 0.001848, 0.01861], [-0.0034364205, 0.002275, 0.003336], [-0.0001106168, 0.000866, 0.001662], [3.2351e-06, 0.000683, 0.001074], [-6.1558e-06, 0.00019, 0.000223], [9.4e-09, 0.00015, 0.000158], [-1.376e-07, 5.1e-05, 5.7e-05], [-1e-10, 3.6e-05, 2.9e-05], [-5.6e-09, 1.1e-05, 1.6e-05], [-0.0, 3e-06, 8e-06], [5.0431e-10, 3.5527e-15, 8e-06]]
  12. [[0.0, 0.00645598, 0.00013702], [-0.0012624314, 0.001838, 0.019771], [-0.0034967502, 0.002298, 0.003481], [-0.0001122392, 0.000843, 0.001613], [3.1642e-06, 0.000669, 0.001065], [-6.137e-06, 0.000197, 0.000256], [3.04e-08, 0.000153, 0.000184], [-1.872e-07, 4.9e-05, 5.4e-05], [1.4e-09, 3.6e-05, 2.2e-05], [-6.8e-09, 1e-05, 1.4e-05], [3e-10, 3e-06, 7e-06], [1.2465e-09, 2.2204e-15, 7e-06]]
  13. [[0.0, 0.00633869, 0.00014606], [-0.0012308288, 0.001829, 0.019253], [-0.0034058029, 0.002322, 0.003257], [-0.0001054685, 0.002005, 0.003079], [2.13519e-05, 0.001403, 0.002107], [-2.91706e-05, 0.000273, 0.000386], [1.426e-07, 0.000193, 0.000253], [-2.893e-07, 5.5e-05, 3.2e-05], [4.5e-09, 3.7e-05, 2.4e-05], [-9.1369e-09, 2.2204e-15, 2.4e-05]]
  14. [[-498.7860284078, 0.001039, 0.002871], [-9.22275e-05, 0.00074, 0.001355], [-9.115e-06, 0.00075, 0.001003], [2.468e-06, 0.000471, 0.000655], [-4.036e-06, 0.000149, 0.000174], [3.26e-08, 0.000108, 0.00011], [-5.28e-08, 3.2e-05, 2.1e-05], [-9e-10, 1.9e-05, 1.4e-05], [5.8003e-10, 4.4409e-15, 1.4e-05]]
  15. [[0.0, 0.00243052, 6.771e-05], [-0.0002857059, 0.000696, 0.007415], [-0.0007889407, 0.001418, 0.001429], [-2.51514e-05, 0.000381, 0.000703], [1.693e-07, 0.00022, 0.000401], [-7.636e-07, 7.8e-05, 0.000167], [-7.7e-09, 3.3e-05, 0.000113], [-4.51e-08, 2.3e-05, 3.8e-05], [-1.5e-09, 1.5e-05, 1.9e-05], [-3.6e-09, 1e-05, 1e-05], [-3.4e-09, 5e-06, 6e-06], [4.1946e-09, 3.1086e-15, 6e-06]]
  16. [[0.0, 0.00244643, 7.124e-05], [-0.0003322671, 0.000877, 0.007654], [-0.0009171202, 0.001319, 0.001515], [-2.91009e-05, 0.000358, 0.000614], [-8.51e-08, 0.000209, 0.000348], [-4.997e-07, 0.000113, 0.000152], [-7.31e-08, 3.5e-05, 0.000101], [-2.23e-08, 2.9e-05, 4.5e-05], [-1.09e-08, 1.3e-05, 1.8e-05], [-1.9e-09, 9e-06, 1.1e-05], [-7.6233e-10, 4.4409e-15, 1.1e-05]]
  17. [[-498.7858490795, 0.001413, 0.004247], [-0.0002822125, 0.001203, 0.001365], [-3.24467e-05, 0.000188, 0.000165], [-5.373e-07, 6.1e-05, 0.000174], [7.1e-09, 4.8e-05, 0.000116], [-4.76e-08, 2.1e-05, 5.1e-05], [9.4e-09, 1.3e-05, 3.3e-05], [-9.6737e-09, 1.8041e-15, 3.3e-05]]
  18. [[0.0, 0.00396163, 0.00010169], [-0.0007178696, 0.001415, 0.011994], [-0.0019915554, 0.001734, 0.001925], [-6.53297e-05, 0.00038, 0.000302], [-1.183e-06, 0.000239, 0.000209], [1.51e-08, 0.000149, 0.000115], [-1.663e-07, 2.3e-05, 9.9e-05], [6.9e-09, 1.3e-05, 5.5e-05], [-1.33e-08, 1.5e-05, 2e-05], [-1.6e-09, 1e-05, 1.5e-05], [2.8763e-09, 3.5527e-15, 1.5e-05]]
  19. [[-498.7849279768, 0.00317, 0.008794], [-0.0011181525, 0.002294, 0.002846], [-0.0001257718, 0.000403, 0.000396], [-1.9587e-06, 0.000162, 0.000412], [4.26e-08, 9.8e-05, 0.000245], [-2.938e-07, 5.3e-05, 0.000106], [1.27e-08, 3.8e-05, 8.1e-05], [-2.96e-08, 1.5e-05, 2.7e-05], [1.7e-09, 1.3e-05, 1.7e-05], [-3.8863e-09, 5.7732e-15, 1.7e-05]]
  20. [[0.0, 0.00404925, 0.00010456], [-0.0007498595, 0.001543, 0.012269], [-0.0020769382, 0.001919, 0.00201], [-6.72375e-05, 0.000473, 0.000563], [-8.756e-07, 0.000225, 0.000602], [-2.694e-07, 0.000149, 0.000268], [-2.719e-07, 7.3e-05, 0.000172], [-1.3e-09, 4.9e-05, 9.6e-05], [-5.02e-08, 2.2e-05, 3.2e-05], [2.1e-09, 1.8e-05, 1.6e-05], [-2.1004e-09, 3.9968e-15, 1.6e-05]]
  21. [[-498.7858183567, 0.001519, 0.004942], [-0.0003276634, 0.001341, 0.001599], [-3.67391e-05, 0.000235, 0.000274], [-5.053e-07, 0.000196, 0.000385], [6.25e-08, 0.00011, 0.000195], [-2.046e-07, 2.9e-05, 4.6e-05], [-1e-09, 2.3e-05, 2.6e-05], [-7.1e-09, 8e-06, 1.2e-05], [-1e-10, 4e-06, 8e-06], [-1.6929e-09, 5.7732e-15, 8e-06]]
  22. [[-498.7855151552, 0.002121, 0.006897], [-0.0006063717, 0.001878, 0.002235], [-6.82282e-05, 0.000316, 0.000362], [-9.338e-07, 0.000272, 0.000521], [1.255e-07, 0.000152, 0.000264], [-3.886e-07, 3.8e-05, 5.4e-05], [-5e-10, 3e-05, 3.1e-05], [-1.07e-08, 1.1e-05, 1.6e-05], [-1e-09, 6e-06, 9e-06], [-6.695e-10, 3.1086e-15, 9e-06]]
  23. [[-498.7854768493, 0.002332, 0.007288], [-0.0006483746, 0.002002, 0.002365], [-7.33981e-05, 0.000317, 0.000368], [-9.876e-07, 0.000292, 0.000541], [1.347e-07, 0.000158, 0.00027], [-4.349e-07, 4e-05, 5.8e-05], [-9e-10, 3.2e-05, 2.9e-05], [-7.8e-09, 1.2e-05, 1.8e-05], [-2.4e-09, 6e-06, 9e-06], [6.7075e-11, 5.7732e-15, 9e-06]]
  24. [[-498.7857300787, 0.002025, 0.005948], [-0.0004266535, 0.001673, 0.001933], [-4.88829e-05, 0.000262, 0.00025], [-7.131e-07, 0.000221, 0.0004], [1.307e-07, 0.000129, 0.000219], [-2.722e-07, 2.7e-05, 4.5e-05], [3e-10, 2.3e-05, 2e-05], [-2.4e-09, 9e-06, 1.4e-05], [-7.8552e-10, 3.9968e-15, 1.4e-05]]
  25. [[-498.786065676, 0.00112, 0.003172], [-0.0001278944, 0.000932, 0.00103], [-1.49404e-05, 0.000145, 0.000121], [-2.478e-07, 6.9e-05, 0.000133], [1.73e-08, 4.9e-05, 8.5e-05], [-3.44e-08, 8e-06, 2.9e-05], [-3.4e-09, 5e-06, 1.7e-05], [9.9266e-10, 3.5527e-15, 1.7e-05]]
  26. [[-498.7861867385, 0.000444, 0.001275], [-1.90936e-05, 0.000354, 0.000414], [-2.2028e-06, 5.6e-05, 5.5e-05], [-3.29e-08, 5.4e-05, 8.2e-05], [2.9e-09, 2.7e-05, 4.5e-05], [-1.2957e-08, 4.4409e-15, 4.5e-05]]
  27. [[-498.7860403164, 0.001266, 0.003588], [-0.0001531507, 0.001006, 0.001168], [-1.74992e-05, 0.000156, 0.000144], [-2.748e-07, 9.5e-05, 0.000189], [3.74e-08, 6.3e-05, 0.000113], [-6.32e-08, 1.3e-05, 2.6e-05], [-3.2e-09, 1.1e-05, 1.3e-05], [8.2679e-10, 6.2172e-15, 1.3e-05]]
  28. [[-498.7858931025, 0.00177, 0.00489], [-0.0002882728, 0.001394, 0.001594], [-3.31077e-05, 0.000215, 0.000195], [-5.335e-07, 0.000114, 0.00023], [5.4e-08, 7.9e-05, 0.000141], [-9.17e-08, 2.1e-05, 3.9e-05], [-1.3e-09, 1.9e-05, 1.5e-05], [1.8e-09, 7e-06, 1.3e-05], [6.5984e-10, 3.9968e-15, 1.3e-05]]
  29. [[-498.7861374445, 0.000872, 0.00233], [-7.02001e-05, 0.000693, 0.000759], [-8.1331e-06, 0.000106, 9e-05], [-1.369e-07, 1.5e-05, 4.1e-05], [2.7e-09, 1.4e-05, 2.8e-05], [-5.8e-09, 9e-06, 1.7e-05], [-2.7e-09, 4e-06, 1.1e-05], [4.5566e-10, 2.6645e-15, 1.1e-05]]
  30. [[-498.7861626798, 0.000713, 0.001952], [-4.7525e-05, 0.000571, 0.000636], [-5.5587e-06, 8.8e-05, 7.5e-05], [-9.81e-08, 1.7e-05, 3.3e-05], [-2.7e-09, 1.5e-05, 2.5e-05], [-7e-10, 6e-06, 1.7e-05], [-2.0751e-09, 2.2204e-15, 1.7e-05]]
  31. [[-498.7862116212, 0.000197, 0.000564], [-3.7134e-06, 0.00016, 0.000183], [-4.408e-07, 3.3e-05, 5.9e-05], [-4e-10, 3e-05, 5.4e-05], [-1.28e-08, 7e-06, 1.4e-05], [3e-10, 4e-06, 1.1e-05], [5.3973e-10, 3.5527e-15, 1.1e-05]]
  32. [[-498.7861699365, 0.000665, 0.001867], [-4.15924e-05, 0.000534, 0.000608], [-4.8274e-06, 8.3e-05, 7.1e-05], [-7.37e-08, 4.2e-05, 9.4e-05], [8.9e-09, 3e-05, 5.7e-05], [-1.52e-08, 6e-06, 1.8e-05], [-2.4e-09, 3e-06, 1.2e-05], [1.3303e-09, 5.3291e-15, 1.2e-05]]
  33. [[-498.7861899646, 0.000504, 0.001391], [-2.39764e-05, 0.000407, 0.000454], [-2.7904e-06, 6.3e-05, 5.3e-05], [-4.84e-08, 1.2e-05, 2.5e-05], [2.4e-09, 1.1e-05, 1.2e-05], [-5e-10, 4e-06, 9e-06], [-2.5601e-09, 3.1086e-15, 9e-06]]
  34. [[-498.7862104684, 0.000243, 0.000679], [-5.5977e-06, 0.000196, 0.000221], [-6.62e-07, 3.2e-05, 4.2e-05], [-7.2e-09, 3.1e-05, 5.6e-05], [-4.7e-09, 1.3e-05, 1.9e-05], [-6.1493e-10, 4.885e-15, 1.9e-05]]
  35. [[-498.7862160185, 8.3e-05, 0.000225], [-6.086e-07, 6.4e-05, 7.3e-05], [-7.33e-08, 1.1e-05, 1.7e-05], [-2.6e-09, 6e-06, 1.7e-05], [-8.0883e-10, 3.2543e-15, 5.1987e-17]]
- Scf energies ( eV, array[35])
  1. -13572.07358994064
  2. -13572.55942799583
  3. -13572.642622723912
  4. -13572.651409552258
  5. -13572.65141880413
  6. -13572.654008511645
  7. -13572.654398178678
  8. -13572.654473009987
  9. -13572.654674374236
  10. -13572.655409897974
  11. -13572.656911150088
  12. -13572.65768096017
  13. -13572.660350669157
  14. -13572.661259801533
  15. -13572.662094374713
  16. -13572.662548260614
  17. -13572.662725950959
  18. -13572.663049494327
  19. -13572.663014663754
  20. -13572.662959696756
  21. -13572.66297411879
  22. -13572.663023099283
  23. -13572.663106094009
  24. -13572.663174666699
  25. -13572.663195347352
  26. -13572.66319806849
  27. -13572.663223919304
  28. -13572.663257117194
  29. -13572.663256572969
  30. -13572.663274804594
  31. -13572.663279158416
  32. -13572.663276709392
  33. -13572.663273171913
  34. -13572.663278069962
  35. -13572.663279974759
Geometric targets ( array[5])
1. 5e-06
2. 0.0003
3. 0.0001
4. 0.004
5. 0.002
Geometric values ( array[34, 5])
1. [nan, 0.0543025703, 0.0124247248, 0.090992938, 0.0247320653]
2. [-0.0178542203, 0.0191686672, 0.0040028151, 0.0681405171, 0.0161712992]
3. [-0.0030573541, 0.0058586113, 0.0012616805, 0.0195369832, 0.0056841562]
4. [-0.0003229141, 0.0020786352, 0.0006284662, 0.0287433569, 0.0083191276]
5. [-3.399e-07, 0.0015786887, 0.0004573634, 0.0277599181, 0.0067044443]
6. [-9.51623e-05, 0.0011804873, 0.0002495981, 0.0055568435, 0.0017501251]
7. [-1.43187e-05, 0.0002784347, 6.80728e-05, 0.0045810497, 0.0012634938]
8. [-2.7565e-06, 0.0001431933, 3.71777e-05, 0.0179017432, 0.0057662888]
9. [-7.3986e-06, 0.0003293034, 8.8881e-05, 0.0618347662, 0.0205794138]
10. [-2.70311e-05, 0.0013705894, 0.0003808933, 0.0924312287, 0.030460385]
11. [-5.51675e-05, 0.0029065612, 0.0007930657, 0.0909283853, 0.030460385]
12. [-2.82928e-05, 0.0045327893, 0.0012530149, 0.0923479207, 0.030460385]
13. [-9.81123e-05, 0.0019389463, 0.0004579649, 0.0128059821, 0.0041720356]
14. [-3.34061e-05, 0.0005729669, 0.0002074577, 0.043140595, 0.0104928427]
15. [-3.06741e-05, 0.0006387044, 0.0002107219, 0.0528284796, 0.0112635301]
16. [-1.66762e-05, 0.0006657986, 0.0002221884, 0.0249878703, 0.004893876]
17. [-6.5268e-06, 0.0006544238, 0.0002139656, 0.0734930306, 0.0146449701]
18. [-1.18919e-05, 0.0007080853, 0.0002334621, 0.0506638749, 0.0100646085]
19. [1.2806e-06, 0.0006580164, 0.0002102518, 0.078058081, 0.0152417131]
20. [2.0174e-06, 0.0005988753, 0.00019048, 0.027318427, 0.0051906023]
21. [-5.305e-07, 0.0005814946, 0.0001840906, 0.0366780981, 0.0068736094]
22. [-1.7974e-06, 0.0005558289, 0.0001733242, 0.0374272545, 0.006864357]
23. [-3.0483e-06, 0.000533172, 0.0001627843, 0.0296848564, 0.0053400573]
24. [-2.522e-06, 0.0005244085, 0.0001577593, 0.0154851445, 0.0027968253]
25. [-7.609e-07, 0.0005279927, 0.0001580235, 0.0062884118, 0.0011213649]
26. [-9.75e-08, 0.0005301847, 0.0001590668, 0.0180960375, 0.0032227867]
27. [-9.559e-07, 0.0005206372, 0.0001543918, 0.02481269, 0.004385719]
28. [-1.2185e-06, 0.000514672, 0.0001513442, 0.0121816165, 0.0021405059]
29. [2.66e-08, 0.0005186571, 0.0001523565, 0.0097460071, 0.0017296097]
30. [-6.79e-07, 0.0005170256, 0.0001519459, 0.0026207441, 0.0004695229]
31. [-1.505e-07, 0.0005176604, 0.0001522444, 0.0090017982, 0.0016054139]
32. [8.38e-08, 0.0005165379, 0.000151577, 0.0068544506, 0.0012196004]
33. [1.34e-07, 0.0005176836, 0.0001518479, 0.003296739, 0.0005877015]
34. [-1.877e-07, 0.0005174355, 0.0001517055, 0.0011910483, 0.0002087492]

Displacement ( delta angstrom, array[57, 21, 3])
1. [[-0.006601, 0.010729, -0.003841], [-0.000416, -0.048509, 0.02886], [0.001737, 0.030362, -0.019354], [0.000768, 0.010663, -0.007157], [0.00052, -0.006819, 0.003313], [0.000665, 0.006613, -0.004332], [0.00039, 0.002397, -0.001587], [0.000321, -0.000749, 0.000385], [0.000456, -0.001291, 0.000675], [0.000606, 0.000135, -0.000172], [0.00076, 0.003967, -0.002641], [0.370443, 0.429666, -0.001261], [0.074211, -0.431773, 0.330497], [-0.453456, 0.046038, -0.328357], [-0.047945, -0.162234, -0.008518], [0.054616, -0.066379, 0.142386], [0.000197, 0.002693, -0.001714], [0.000183, -0.00264, 0.001559], [0.000415, -0.003332, 0.00191], [0.000637, -0.001237, 0.000722], [0.00124, 0.006703, -0.004043]]
2. [[0.005662, 0.202929, -0.125453], [-0.002054, -0.068467, 0.043234], [-0.001444, -0.055617, 0.034216], [-0.001368, -0.058127, 0.035829], [-0.00139, -0.072518, 0.044502], [-0.00088, -0.028183, 0.017685], [0.004443, 0.102391, -0.068351], [0.005551, 0.143524, -0.094516], [0.000946, 0.045688, -0.028742], [-0.004653, -0.091332, 0.061833], [-0.005343, -0.124942, 0.08268], [0.039224, 0.13555, -0.288346], [0.01952, 0.319873, -0.25068], [-0.03304, 0.368849, 0.026562], [0.033077, -0.285955, -0.052295], [-0.042437, -0.075543, 0.280719], [0.007498, 0.172444, -0.115296], [0.00996, 0.250536, -0.165275], [0.001687, 0.075436, -0.047479], [-0.008393, -0.170472, 0.115143], [-0.009572, -0.228301, 0.150741]]
3. [[0.007856, 0.081891, -0.047201], [-0.003416, -0.205371, 0.128819], [-0.001012, -0.159513, 0.094399], [0.000593, 0.054448, -0.036747], [0.003793, 0.227292, -0.142068], [-4.1e-05, 0.034697, -0.023656], [-0.002452, -0.049837, 0.03349], [-0.004302, -0.096226, 0.065715], [-0.003172, -0.037997, 0.027017], [-0.000331, 0.061932, -0.040568], [0.000833, 0.088929, -0.059634], [0.016163, -0.019698, -0.21994], [0.019396, 0.237426, -0.206601], [-0.00041, 0.258672, 0.141413], [0.004886, -0.464069, 0.022692], [-0.021334, -0.220913, 0.410069], [-0.002274, -0.084167, 0.055895], [-0.006576, -0.175105, 0.119086], [-0.004459, -0.069661, 0.04897], [0.000763, 0.112887, -0.074485], [0.00252, 0.153525, -0.103309]]
4. [[-0.000692, -0.051712, 0.032238], [-0.001038, -0.140375, 0.088028], [0.005515, 0.200067, -0.122067], [0.00185, 0.085553, -0.054784], [-0.003326, -0.092872, 0.054731], [0.003059, 0.122157, -0.078825], [0.000713, 0.090569, -0.059335], [-0.002896, -0.030502, 0.019017], [-0.004224, -0.126695, 0.082604], [-0.000945, -0.072251, 0.048057], [0.002844, 0.058902, -0.037099], [-0.150382, -0.253079, -0.022571], [-0.029243, 0.175886, -0.153896], [0.176745, -0.00543, 0.227601], [-0.213973, -0.417307, 0.013969], [0.207701, -0.200243, 0.373267], [0.000136, 0.132962, -0.086911], [-0.005342, -0.065302, 0.04077], [-0.007766, -0.24282, 0.158424], [-0.001618, -0.142277, 0.094416], [0.004842, 0.083023, -0.051763]]
5. [[0.222037, 0.10996, 0.187536], [0.010771, 0.047874, 0.061561], [0.042773, -0.055442, -0.086303], [-0.003066, -0.075438, -0.118381], [-0.024561, -0.073523, -0.110106], [-0.014982, -0.05222, -0.089251], [0.059344, -0.010407, -0.021734], [0.029676, 0.04963, 0.079199], [-0.080206, 0.062654, 0.105054], [-0.15831, 0.022126, 0.035168], [-0.122068, -0.036465, -0.064684], [0.225113, 0.191605, 0.309428], [0.37459, 0.03293, 0.101468], [0.247045, 0.149642, 0.251729], [-0.080645, 0.079791, 0.090599], [-0.087297, 0.065551, 0.081104], [0.149779, -0.025054, -0.044027], [0.095129, 0.083886, 0.136256], [-0.103647, 0.10392, 0.178352], [-0.248028, 0.033415, 0.055472], [-0.184243, -0.071383, -0.121883]]
6. [[-0.003187, 0.025925, -0.025478], [0.006184, 0.069483, -0.043466], [-0.00024, -0.214424, 0.139228], [-0.001102, -0.045527, 0.03316], [-0.00918, -0.112733, 0.076428], [0.004841, 0.176326, -0.112265], [0.002779, 0.180828, -0.118027], [-0.002731, -0.00345, 0.000384], [-0.005129, -0.170547, 0.110949], [0.002843, -0.012602, 0.008596], [0.007977, 0.181151, -0.116403], [0.088173, 0.135943, -0.012476], [0.005116, -0.095665, 0.081359], [-0.113446, 0.006657, -0.136428], [0.206513, 0.295221, 0.010998], [-0.183564, 0.123223, -0.276646], [0.001133, 0.232123, -0.15107], [-0.007009, -0.063831, 0.038099], [-0.011997, -0.393173, 0.256611], [0.003761, -0.079107, 0.05214], [0.012182, 0.246064, -0.157038]]
7. [[0.109463, 0.052589, 0.088108], [-0.15481, -0.037886, -0.067307], [-0.135734, -0.092453, -0.14214], [0.001919, -0.010663, -0.017017], [0.261824, -0.061753, -0.077085], [-0.053452, 0.099587, 0.142989], [-0.133822, 0.062104, 0.084445], [-0.105973, -0.024153, -0.040676], [0.014444, -0.046531, -0.06865], [0.100524, 0.00479, 0.010019], [0.047855, 0.086041, 0.128595], [0.109366, 0.161825, 0.259027], [0.336904, -0.050242, -0.052833], [0.157437, 0.115169, 0.1961], [-0.232869, -0.004389, -0.041089], [-0.23822, -0.024952, -0.029929], [-0.253245, 0.08641, 0.112471], [-0.187809, -0.069116, -0.109966], [0.040279, -0.099683, -0.145312], [0.214244, -0.013604, -0.012532], [0.124198, 0.13129, 0.199492]]
8. [[0.246056, -0.076041, -0.116025], [0.248061, -0.050671, -0.073267], [0.151007, 0.039227, 0.063706], [0.067956, 0.035539, 0.054449], [0.026461, 0.037559, 0.066048], [-0.050016, 0.040291, 0.05812], [-0.176273, -0.006934, -0.008281], [-0.188974, -0.034172, -0.055757], [-0.192221, -0.026763, -0.060842], [-0.11877, 0.009428, 0.011776], [-0.117379, 0.040793, 0.067756], [0.254437, -0.062059, -0.105892], [0.253776, -0.092466, -0.110144], [0.239614, -0.075371, -0.121509], [0.306855, -0.068855, -0.092028], [0.309673, -0.062083, -0.094156], [-0.293987, 0.013105, 0.021839], [-0.190294, -0.035317, -0.054559], [-0.180959, -0.042635, -0.100239], [-0.032606, -0.005548, -0.005816], [-0.128304, 0.02906, 0.057608]]
9. [[-0.234092, 0.049097, 0.074858], [0.042681, 0.111514, 0.179624], [0.093725, 0.01969, 0.036048], [0.112616, -0.008181, -0.002636], [0.342507, -0.03748, -0.055694], [0.033994, -0.025904, -0.026368], [-0.020027, -0.043467, -0.077324], [-0.046878, -0.031807, -0.054804], [-0.135728, -0.022432, -0.028599], [-0.119684, -0.005653, -0.022396], [-0.092083, -0.016059, -0.032843], [-0.241101, -0.090373, -0.133876], [-0.505851, 0.181857, 0.236627], [-0.290799, -0.02483, -0.051736], [0.027473, 0.110178, 0.181667], [0.021711, 0.115676, 0.171951], [-0.064929, -0.026295, -0.069617], [0.002872, -0.002021, -0.013419], [-0.14486, -0.012057, 0.001434], [-0.10135, -0.00421, -0.030149], [-0.155352, -0.050277, -0.094431]]
10. [[-0.00075, 5.8e-05, 0.000315], [0.000405, -0.00136, 0.001869], [0.000523, -0.005772, 0.003628], [0.000523, 0.007194, -0.004757], [0.001796, 0.005978, -0.004421], [-0.000259, 0.00074, -0.000279], [-0.006654, -0.176917, 0.118105], [0.00535, 0.165432, -0.111007], [-0.000342, 0.00463, -0.003626], [-0.006128, -0.169713, 0.11339], [0.005121, 0.168722, -0.112421], [-0.001418, -0.001961, -0.001691], [-0.002124, 0.001544, 0.000355], [-0.000199, 0.000683, 0.001437], [0.000647, -0.003697, 0.000816], [-0.000104, -0.001386, 0.004314], [-0.013707, -0.389064, 0.259576], [0.012392, 0.367987, -0.24656], [-7.2e-05, 0.0128, -0.009107], [-0.012422, -0.36699, 0.245353], [0.012773, 0.391274, -0.260856]]
11. [[0.014747, -0.005723, -0.000634], [-0.010902, -0.01115, -0.013473], [-0.014123, 0.066069, -0.032754], [-0.002078, -0.10986, 0.091086], [0.010847, 0.068992, -0.019618], [-0.003691, -0.264801, 0.167456], [0.007811, 0.048635, -0.044754], [0.008278, 0.120287, -0.083594], [-0.011678, -0.187207, 0.126111], [-0.003519, 0.114687, -0.080016], [-0.001795, 0.056964, -0.049113], [0.001891, -0.001004, 0.029676], [0.042378, -0.013235, -0.022813], [0.03811, -0.004409, 0.019799], [-0.063883, -0.075657, -0.02974], [0.049318, -0.027877, 0.054308], [0.016827, 0.256694, -0.184147], [0.022303, 0.344561, -0.225989], [-0.019943, -0.377406, 0.260219], [-0.000467, 0.32526, -0.219849], [-0.000835, 0.267312, -0.19752]]
12. [[-0.086088, 0.004934, 0.0086], [0.168892, 0.079022, 0.132112], [0.171947, -0.046577, -0.081566], [-0.02821, -0.137148, -0.196924], [-0.171706, -0.110171, -0.196156], [-0.082975, 0.023917, 0.106238], [-0.097895, 0.091976, 0.133159], [-0.071917, 0.040321, 0.024669], [0.072875, -0.030405, 0.004531], [0.104628, 0.032087, 0.021647], [0.044473, 0.075204, 0.116389], [-0.092414, -0.152155, -0.227433], [-0.397459, 0.150564, 0.199436], [-0.161539, -0.077977, -0.143622], [0.127515, 0.060739, 0.132277], [0.129778, 0.087098, 0.117882], [-0.137363, 0.129055, 0.121721], [-0.173645, 0.02034, -0.085783], [0.097522, -0.095873, -0.060181], [0.168992, 0.057083, -0.01251], [0.151391, 0.165302, 0.190728]]
13. [[0.005309, -0.001434, -0.002234], [0.006955, 0.000474, 0.000815], [-0.004994, 0.006817, 0.009326], [0.003473, -0.0009, 0.001385], [-0.016629, 0.007478, 0.009747], [-0.040924, 0.077028, 0.110627], [0.168345, 0.148335, 0.230972], [0.306598, -0.09724, -0.128759], [0.042781, -0.078359, -0.11588], [-0.178518, -0.163115, -0.252544], [-0.283681, 0.086351, 0.11565], [0.005348, -0.001223, -0.001846], [0.003189, -0.001286, -0.000224], [0.004658, -0.001909, -0.003292], [0.007005, -0.001586, -0.000487], [0.007697, -2.4e-05, 0.00021], [0.01703, 0.175782, 0.263227], [0.180384, -0.165945, -0.238309], [-0.069737, 0.151488, 0.219894], [-0.012232, -0.191031, -0.286623], [-0.161653, 0.152737, 0.220961]]
14. [[0.066063, -0.028424, -0.044325], [0.080994, 0.016067, 0.029473], [-0.030353, 0.076177, 0.119607], [-0.139076, 0.020794, 0.038631], [0.169604, -0.021603, -0.03373], [-0.272532, -0.04129, -0.07667], [-0.11815, 0.103086, 0.14093], [-0.106707, 0.119839, 0.177722], [0.284557, 0.044579, 0.074664], [-0.001369, -0.145038, -0.212742], [-0.009848, -0.148627, -0.227834], [0.070642, -0.038307, -0.062454], [0.044723, -0.025123, -0.026611], [0.061296, -0.039496, -0.063041], [0.137329, 0.003025, 0.012196], [0.136453, 0.004727, 0.011512], [0.166048, 0.04639, 0.08809], [-0.337958, -0.014495, -0.011812], [0.27846, 0.04937, 0.090763], [-0.36525, -0.094647, -0.136325], [0.17263, -0.054441, -0.07201]]
15. [[-0.000715, 0.000459, 0.000306], [0.001472, 0.009197, -0.005512], [0.001457, 0.039604, -0.025836], [-0.002659, -0.181371, 0.108746], [-0.001247, 0.050208, -0.032335], [-0.001906, -0.099096, 0.067232], [0.004107, 0.13493, -0.089024], [-0.006608, -0.157651, 0.104128], [0.003116, 0.132125, -0.089678], [-0.00382, -0.156764, 0.108537], [0.004661, 0.136606, -0.086175], [-0.020428, -0.005696, 0.025292], [-0.007044, -0.007322, 0.014314], [0.021802, -0.0268, -0.011311], [-0.036209, -0.061212, -0.027929], [0.037997, -0.002287, 0.067302], [0.007875, 0.365448, -0.241452], [-0.007101, -0.174185, 0.115336], [0.014717, 0.444681, -0.302106], [-5.7e-05, -0.171436, 0.117137], [0.013127, 0.376769, -0.24601]]
16. [[-0.000581, 0.000157, 0.000387], [0.000962, 0.007442, -0.004532], [0.001135, 0.03308, -0.021411], [-0.002018, -0.144042, 0.086585], [-0.00039, 0.043588, -0.027779], [0.001457, 0.025838, -0.016322], [6.9e-05, 0.017951, -0.010971], [0.000612, 0.042484, -0.029154], [0.000214, 0.034789, -0.024326], [0.002571, 0.043172, -0.026538], [0.001072, 0.027531, -0.014882], [-0.014842, -0.003057, 0.020458], [-0.005203, -0.005675, 0.010757], [0.015397, -0.021512, -0.010323], [-0.024422, -0.044462, -0.0216], [0.025694, -0.000484, 0.049402], [-0.011697, -0.311013, 0.208722], [-0.014011, -0.367096, 0.244528], [-0.014731, -0.415195, 0.274406], [-0.008906, -0.382705, 0.257752], [-0.01104, -0.324885, 0.220346]]
17. [[-0.000759, 0.015724, -0.005974], [0.00082, 0.038269, -0.028285], [0.000661, 0.026297, -0.014968], [-0.001696, -0.197967, 0.121062], [0.001391, 0.05154, -0.030587], [0.005875, 0.179637, -0.120245], [-0.002359, -0.0399, 0.02774], [-0.001899, -0.000758, 0.001645], [-0.002654, -0.089145, 0.0593], [0.000321, -0.008431, 0.005915], [-0.001376, -0.046549, 0.031523], [-0.11817, -0.007588, 0.161784], [-0.030031, -0.05287, 0.089264], [0.127582, -0.162216, -0.097537], [-0.014585, -0.22162, -0.134416], [0.014216, 0.020072, 0.248383], [-0.003486, -0.111283, 0.074963], [0.009299, 0.355891, -0.238393], [0.013985, 0.372865, -0.252714], [0.014572, 0.40086, -0.268203], [-0.001564, -0.05268, 0.035549]]
18. [[-0.003492, -0.039294, 0.014356], [-0.00765, -0.07108, 0.050431], [0.003234, 0.046189, -0.017902], [-0.004063, -0.061821, 0.034265], [0.001733, 0.014591, -0.015852], [0.000831, 0.037466, -0.02541], [0.00056, -0.00601, 0.00363], [0.00114, -0.003562, 0.000722], [-0.002319, -0.018685, 0.011691], [0.000746, -0.001462, 0.004298], [0.000178, -0.002281, 0.004374], [0.250227, 0.025461, -0.324686], [0.082557, 0.100831, -0.207097], [-0.266852, 0.347788, 0.226765], [-0.032861, 0.421397, 0.259868], [0.042202, -0.049105, -0.477524], [-0.000438, -0.029721, 0.019408], [0.005424, 0.075931, -0.050644], [0.001614, 0.086454, -0.05974], [0.006871, 0.072159, -0.046005], [5.2e-05, -0.029213, 0.023397]]
19. [[-0.001413, 0.002405, 0.003005], [0.000461, 0.000198, -0.002263], [0.002865, -0.006044, -0.009097], [0.007585, -0.000249, 0.003587], [-0.00236, 0.004372, 0.006903], [0.00244, 0.002633, -0.000863], [-0.004191, -0.054277, 0.039293], [-0.006362, -0.063329, 0.046534], [0.002747, -0.005928, 0.005093], [0.000461, 0.058051, -0.045034], [0.001478, 0.060258, -0.044629], [-0.006109, -0.002568, 0.003001], [-0.010907, 0.004562, 0.010892], [-0.000988, -0.006095, -0.005789], [-0.002408, -0.006827, -0.004543], [-0.007026, 0.001023, 0.007063], [0.007442, 0.373576, -0.24494], [0.00729, 0.448782, -0.301041], [0.004173, 0.038713, -0.02479], [-0.021799, -0.408133, 0.268883], [-0.015895, -0.413639, 0.269817]]
20. [[0.061201, -0.063849, -0.115068], [-0.006102, 0.045062, 0.054271], [-0.106071, 0.189676, 0.318511], [-0.274041, -0.041204, -0.088668], [0.084271, -0.147767, -0.236623], [-0.076179, -0.01248, -0.018087], [0.072506, -0.051791, -0.05484], [0.13977, -0.080046, -0.09008], [-0.093094, -0.011974, -0.023601], [0.057926, 0.105874, 0.138507], [0.023245, 0.066924, 0.081159], [0.062002, 0.072712, 0.111122], [0.30451, -0.207955, -0.23453], [0.194273, -0.061394, -0.011725], [0.168104, -0.035004, -0.010724], [0.161688, 0.010612, 0.085203], [0.102767, 0.010983, -0.116304], [0.285755, 0.070999, -0.025998], [-0.089713, -0.013216, -0.019857], [0.25042, -0.005189, 0.15919], [0.035417, 0.010404, 0.150968]]
21. [[0.154124, -0.017889, -0.013097], [0.116072, 0.04889, 0.0931], [-0.167982, -0.04569, -0.090736], [-0.087316, 0.025636, 0.045494], [0.021518, 0.02107, 0.032877], [-0.028296, 0.004499, -0.000786], [0.020667, -0.020748, -0.032664], [0.047261, -0.020252, -0.027714], [-0.014089, 0.00059, 0.004894], [0.011349, 0.0179, 0.029388], [0.00696, 0.001378, 0.000353], [0.129098, -0.341911, -0.470814], [-0.397866, 0.232133, 0.316024], [-0.074651, -0.153971, -0.352887], [-0.06553, 0.07726, 0.131629], [-0.105029, 0.085121, 0.096827], [0.032609, -0.035763, -0.030438], [0.096756, 0.007743, 0.009431], [-0.019113, 0.028913, 0.016326], [0.030092, 0.023891, 0.0209], [-0.003361, -0.009325, 0.002066]]
22. [[0.001565, -0.001068, 0.000224], [2.3e-05, 0.00029, 0.000823], [-0.001449, 0.007072, -0.004827], [-0.000873, -0.044971, 0.028243], [0.000587, 0.009558, -0.004753], [0.002166, 0.067642, -0.045368], [-0.002846, -0.075519, 0.049988], [0.000103, -0.014404, 0.009319], [0.002811, 0.086386, -0.057308], [0.000136, 0.012551, -0.008161], [-0.002356, -0.090984, 0.059999], [0.005147, -0.004105, -0.010601], [-0.002914, 0.003347, 0.000613], [-0.004472, 0.004286, 0.001179], [-0.006852, 0.004783, 0.003434], [0.002589, 0.000405, -0.003081], [0.009364, 0.416015, -0.276648], [0.005022, 0.093195, -0.06127], [-0.017502, -0.494881, 0.332677], [-0.004208, -0.053773, 0.036869], [0.018817, 0.482627, -0.321049]]
23. [[0.001441, -0.00295, -0.00488], [0.003696, 0.002793, 0.004787], [-0.012233, 0.007748, 0.012303], [0.014703, -0.003823, -0.005451], [0.000617, -0.005541, -0.009065], [0.02949, 0.004171, 0.006912], [-0.080431, -0.217852, -0.325517], [-0.044554, 0.035008, 0.047503], [0.350611, 0.047048, 0.086339], [-0.006655, -0.042694, -0.059724], [-0.271061, 0.172206, 0.240291], [0.00323, 0.005917, 0.006101], [0.011374, -0.008036, -0.010209], [0.00624, 0.000736, 0.003078], [-0.000692, 0.00194, 0.004519], [-0.001276, 0.003158, 0.004064], [-0.021221, -0.22411, -0.364033], [0.015295, 0.048835, 0.085423], [0.365012, 0.040026, 0.09167], [0.061484, -0.031658, -0.068898], [-0.2222, 0.200774, 0.312969]]
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41. [[-0.051399, -0.00587, 0.000956], [-0.002496, 0.004098, 0.012293], [0.005307, 0.003675, 0.005521], [-0.001837, 0.001334, 0.001848], [0.00055, -0.001178, -0.001968], [0.000146, -0.000843, -0.001192], [0.00182, 0.000271, 0.000489], [-0.0018, -0.000101, -0.00027], [-0.000241, -0.000431, -0.000631], [0.002326, -0.000212, -0.00017], [-0.000837, 0.000612, 0.000831], [0.441341, 0.345185, -0.271369], [-0.229791, 0.054222, 0.149387], [0.541401, -0.232361, 0.21294], [-0.097577, -0.227132, -0.075445], [-0.087524, 0.026439, -0.252337], [-0.00383, 0.001371, 0.00188], [0.000789, 0.001486, 0.002218], [-0.002122, 0.003183, 0.004683], [-0.007093, 0.001441, 0.001813], [-0.00134, 0.000159, 0.001204]]
42. [[-0.001232, 0.000107, -0.000138], [0.00069, -0.002704, -0.004347], [-0.001068, -0.003427, -0.005446], [-0.036441, 0.004802, 0.004214], [0.013789, 0.010214, 0.017521], [0.051238, -0.091059, -0.134935], [0.083344, 0.043254, 0.069155], [-0.146886, -0.007677, -0.019102], [0.034529, -0.080449, -0.118408], [0.145236, 0.023741, 0.042842], [-0.107886, 0.024103, 0.030937], [0.001116, 0.001942, -0.000905], [-0.001355, -0.002543, 0.002758], [0.003591, 0.001087, 0.004703], [0.022935, 0.047497, 0.014886], [0.019707, -0.007464, 0.050377], [-0.158564, 0.096753, 0.138186], [0.184075, 0.187248, 0.289168], [-0.179766, 0.353039, 0.518242], [-0.388788, 0.124274, 0.165331], [0.02594, 0.113781, 0.172031]]
43. [[-0.013531, -0.002595, -0.002321], [-0.047334, -0.03035, -0.049674], [-0.021812, -0.002877, -0.005598], [0.02636, -0.001561, -0.002106], [-0.005909, -0.001743, -0.002885], [0.002287, 0.002292, 0.003671], [-0.013545, 0.003258, 0.004154], [-0.000606, -0.006528, -0.009824], [0.006506, 0.003903, 0.006172], [-0.011789, 0.00363, 0.004821], [-0.002984, -0.006655, -0.010151], [0.166161, 0.117954, -0.113638], [-0.118531, 0.013443, 0.102186], [0.211325, -0.067675, 0.101378], [0.338686, 0.539049, 0.136325], [0.315892, -0.119162, 0.554174], [0.045668, -0.007078, -0.008243], [0.030124, 0.008716, 0.014633], [0.014309, -0.007644, -0.010664], [0.049533, -0.006288, -0.006854], [0.037858, 0.014359, 0.02378]]
44. [[0.001335, -0.00103, -0.001617], [-0.017564, -0.00115, -0.002318], [-0.007226, 0.000693, 0.000913], [0.0578, -0.009387, -0.013843], [0.000699, 0.008209, 0.0134], [-0.163621, -0.017635, -0.034194], [0.094332, -0.049261, -0.069018], [0.087996, 0.074613, 0.11622], [-0.109582, -0.010482, -0.021398], [0.142243, -0.046828, -0.062697], [0.045023, 0.065532, 0.100242], [0.021568, 0.011827, -0.015022], [-0.020304, 0.001923, 0.019055], [0.026752, -0.005091, 0.013693], [0.081903, 0.070478, 0.010593], [0.078006, -0.023006, 0.069952], [-0.418711, 0.03282, 0.028353], [-0.370764, -0.16565, -0.267201], [-0.12672, -0.02658, -0.046274], [-0.465209, 0.048483, 0.048641], [-0.346847, -0.138597, -0.224514]]
45. [[-5.4e-05, -0.000256, -0.000257], [-0.001579, -0.000478, -0.000873], [0.00617, 0.001656, 0.002538], [0.041467, 0.015695, 0.029518], [-0.024877, -0.024058, -0.040704], [-0.086733, 0.181, 0.268141], [0.142755, -0.095061, -0.135176], [0.026067, 0.129683, 0.195258], [0.095062, -0.20907, -0.307663], [-0.109038, 0.108303, 0.156108], [-0.068718, -0.12924, -0.197098], [0.001712, 0.001736, -0.000674], [-0.002768, 0.001947, 0.000955], [0.001713, -0.001367, 0.000142], [-0.008762, 0.002987, 0.002248], [-0.007694, 0.000884, 0.003462], [-0.248143, -0.034617, -0.063877], [-0.260647, -0.006132, -0.022546], [-0.137281, 0.261498, 0.383714], [0.206832, 0.069868, 0.115108], [0.284544, 0.051901, 0.092427]]
46. [[0.000444, -0.000296, -0.00049], [-0.00498, 0.00069, 0.001108], [0.001611, -0.001529, -0.002429], [0.032342, -0.000829, -0.000563], [0.000243, 0.004653, 0.007492], [-0.217272, -0.019597, -0.039965], [0.333041, -0.01488, -0.004907], [-0.261863, -0.071076, -0.120081], [0.143777, 0.007642, 0.018923], [-0.302444, 0.010034, -0.000287], [0.268066, 0.080764, 0.133996], [0.000886, 0.000344, -0.000251], [-0.001364, -3.2e-05, 0.000808], [0.000982, 0.000175, 0.000363], [0.011852, 0.005246, -0.000537], [0.011171, -0.003134, 0.004559], [-0.352228, 0.114469, 0.15329], [0.14223, 0.158592, 0.244746], [0.153338, 0.035138, 0.060575], [0.291388, -0.095812, -0.128143], [-0.181782, -0.174648, -0.269628]]
47. [[-0.008627, -0.001538, -0.004915], [0.02685, 0.004843, 0.009924], [-0.002884, -0.0294, -0.048141], [0.254289, 0.399909, 0.660757], [-0.148868, -0.25327, -0.419206], [-0.042339, -0.060701, -0.095466], [-0.01789, 0.020233, 0.029973], [0.00586, -0.011806, -0.017134], [-0.010425, 0.012876, 0.018691], [0.028067, -0.00865, -0.011327], [-0.015354, 0.015646, 0.02261], [-0.025821, -0.003392, 0.024125], [0.032929, -0.019391, -0.031657], [-0.018693, 0.00669, -0.004056], [-0.120511, 0.005419, 0.064962], [-0.118923, 0.057694, 0.029199], [0.07023, 0.016376, 0.025275], [0.042295, 0.008176, 0.01457], [0.002024, -0.0134, -0.020532], [-0.034071, 0.000952, -0.000238], [-0.047433, 0.008944, 0.010453]]
48. [[-0.028853, 0.0211, 0.032718], [0.007561, 0.010782, 0.016817], [0.001011, -0.000189, -0.000196], [-0.000162, 0.000414, 0.000699], [-0.00019, -0.000186, -0.000283], [4.9e-05, -1.2e-05, -2.8e-05], [-1.9e-05, -1e-05, -7e-06], [-3e-06, 6e-06, 8e-06], [-8e-06, 6e-06, -1e-05], [-1.1e-05, -1e-06, -2.9e-05], [1.2e-05, -5e-06, -2.5e-05], [0.377958, -0.344584, 0.235115], [-0.3141, -0.276713, -0.290207], [0.261518, 0.376232, -0.323505], [-0.037754, 0.093562, -0.205627], [-0.045226, -0.227451, -0.006044], [0.000136, 6.6e-05, 0.000121], [0.000139, -8.3e-05, -0.000113], [1.4e-05, 8e-06, -1.4e-05], [3.4e-05, 0.00014, 0.000177], [-0.00035, 0.000133, 0.000213]]
49. [[0.005941, -0.009385, -0.015872], [0.01701, 0.033702, 0.052984], [0.002686, -0.000332, -0.000486], [-0.000898, 0.001503, 0.002426], [-0.00042, -0.000532, -0.000869], [0.000216, -0.000131, -0.000204], [-4.5e-05, -8e-06, -6e-06], [7.3e-05, -2.8e-05, -3.3e-05], [5.1e-05, 5e-06, 5e-06], [2e-05, 2.4e-05, 2.8e-05], [5.8e-05, -3.7e-05, -6.2e-05], [-0.113065, 0.103379, -0.068396], [0.13871, 0.118584, 0.122738], [-0.089282, -0.126314, 0.10829], [-0.109097, 0.268383, -0.592666], [-0.128341, -0.656691, -0.017367], [0.000299, 0.000615, 0.000927], [-0.000273, 0.000234, 0.00034], [-0.00046, -7.7e-05, -0.00015], [-0.000177, -0.000391, -0.000605], [-0.001491, 0.0004, 0.000521]]
50. [[-0.000335, -0.021759, 0.013938], [0.001435, 0.078285, -0.049608], [-4.3e-05, -0.00041, 0.00029], [-2e-06, -0.000243, 0.000108], [1.3e-05, -0.000155, 0.000111], [1e-06, 0.000239, -0.000139], [-2e-06, -7e-06, 9e-06], [1e-06, -2e-06, 4e-06], [1e-06, 3e-06, -3e-06], [-3e-06, -1.3e-05, 1e-05], [8e-06, -2.3e-05, 1e-05], [-0.117852, 0.1018, -0.069495], [0.024349, 0.016591, 0.024142], [0.097458, 0.13598, -0.117421], [0.110806, -0.258074, 0.620849], [-0.127377, -0.660556, -0.039218], [-6e-06, 9e-06, -7.8e-05], [6e-06, -2e-06, -7e-06], [-3e-06, -8e-06, 4e-06], [-1e-06, 2.4e-05, -2.7e-05], [-6.7e-05, 0.000209, -4.8e-05]]
51. [[-0.022016, 0.065143, -0.058858], [-0.000284, 0.01983, -0.014498], [4.9e-05, -0.000104, 0.000122], [8.8e-05, -8.4e-05, -0.000102], [1.3e-05, -1.3e-05, 8.4e-05], [-8e-06, 6e-05, -3.5e-05], [5e-06, 3e-06, 9e-06], [-8e-06, 5e-06, 9e-06], [-1.2e-05, 0.0, -3e-06], [-5e-06, -6e-06, 3e-06], [8e-06, -1.3e-05, 1e-06], [0.498929, -0.441897, 0.29333], [0.065359, 0.074219, 0.05444], [-0.301714, -0.406749, 0.354192], [0.032173, -0.074365, 0.180393], [-0.031, -0.161613, -0.009999], [-2.4e-05, -4.1e-05, -0.000111], [8.2e-05, -4.1e-05, -7e-05], [0.000126, 2.6e-05, 3.3e-05], [1.8e-05, 5.7e-05, 3.3e-05], [-2.8e-05, 0.000166, -4e-06]]
52. [[0.075542, 0.047082, 0.026193], [0.001274, 0.008422, -0.001108], [0.000109, -0.000237, -0.000143], [-0.000273, 7.7e-05, 0.000169], [2.3e-05, -0.000107, -0.000139], [3.9e-05, 3.8e-05, 1e-05], [-1.6e-05, -1.7e-05, -1.9e-05], [3.7e-05, -2e-05, -2.3e-05], [4.2e-05, 7e-06, 9e-06], [1.6e-05, 1.8e-05, 2.6e-05], [-6.1e-05, 3e-05, 4.2e-05], [-0.19315, 0.193597, -0.120275], [-0.497845, -0.447818, -0.475395], [-0.212718, -0.308608, 0.280708], [0.004031, -0.007144, 0.021809], [-0.014839, -0.087244, -0.003311], [4e-05, 0.000182, 0.00026], [-0.000362, 0.000212, 0.000299], [-0.000394, -5.5e-05, -0.000109], [-0.000107, -0.000223, -0.000359], [0.000522, -0.000399, -0.000625]]
53. [[-8e-06, 5e-06, 1.3e-05], [-4.4e-05, -3e-06, -0.0], [6.3e-05, 1.7e-05, 2.6e-05], [-8.2e-05, 5e-06, 8e-06], [5.3e-05, -1.1e-05, -1.6e-05], [0.000462, 2.2e-05, 5.9e-05], [0.00129, 0.004815, 0.007275], [0.02891, -0.015347, -0.021428], [-0.057656, -0.007587, -0.014315], [0.012468, 0.022919, 0.034864], [0.004439, -0.003493, -0.005002], [0.000107, -9.8e-05, 3.6e-05], [-6.8e-05, -7.5e-05, -6.9e-05], [0.000102, 0.000115, -0.000126], [9.5e-05, -4.1e-05, 0.000121], [0.000107, 0.00016, 1.8e-05], [-0.028805, -0.058729, -0.089468], [-0.330345, 0.187913, 0.263629], [0.677242, 0.088253, 0.16682], [-0.129752, -0.272978, -0.414277], [-0.068741, 0.039477, 0.055605]]
54. [[-9e-06, -1e-05, -1.3e-05], [4.3e-05, 1.2e-05, 1.8e-05], [-7.3e-05, -4.7e-05, -7.1e-05], [7e-06, 0.000156, 0.000245], [6.9e-05, -6.8e-05, -0.000103], [4.4e-05, 3.2e-05, 5.5e-05], [0.002248, 0.008522, 0.012874], [0.04235, -0.024338, -0.034167], [-0.004567, 0.001815, 0.002477], [-0.014827, -0.032033, -0.048588], [-0.006553, 0.005312, 0.007609], [-1.6e-05, 1.8e-05, 1e-05], [0.000111, 0.00011, 0.000103], [-2.5e-05, -1.8e-05, 2.8e-05], [-0.000147, 0.000146, -0.00034], [-0.000166, -0.00039, -2e-05], [-0.049574, -0.101713, -0.154947], [-0.485712, 0.277814, 0.389916], [0.039961, 0.002661, 0.006021], [0.171206, 0.364643, 0.553286], [0.101181, -0.058487, -0.082427]]
55. [[-4.9e-05, -1e-06, -1e-06], [-9.4e-05, -2.1e-05, -2.8e-05], [9e-05, 2.7e-05, 4.1e-05], [-1e-06, 6.5e-05, 0.000104], [0.000102, -4.5e-05, -6.5e-05], [0.000625, -4.4e-05, -3.1e-05], [0.004052, 0.011971, 0.018132], [0.026962, -0.018114, -0.025671], [0.060648, 0.007853, 0.014873], [0.007325, 0.022442, 0.033887], [0.007862, -0.006003, -0.00858], [0.000356, -0.000325, 0.000178], [6.3e-05, 7.4e-05, 8.5e-05], [0.00021, 0.000265, -0.000269], [0.000199, -0.000178, 0.000489], [0.000228, 0.000573, 5.7e-05], [-0.068175, -0.139212, -0.212082], [-0.32306, 0.187672, 0.26367], [-0.668834, -0.08705, -0.164623], [-0.110501, -0.242698, -0.368081], [-0.112432, 0.06492, 0.091495]]
56. [[2.9e-05, 1e-06, -4e-06], [8.9e-05, 5.7e-05, 0.000106], [-0.00024, -3.8e-05, -6.1e-05], [0.000321, 0.000624, 0.000984], [0.00018, -0.000272, -0.000423], [0.002228, -0.001227, -0.001717], [0.023398, 0.043598, 0.066493], [-0.0235, 0.011008, 0.015239], [-0.008951, -0.002012, -0.003466], [-0.00017, -0.001992, -0.002985], [-0.004411, 0.002249, 0.003141], [-0.000317, 0.000257, -0.000109], [-6.5e-05, -0.000103, -0.000113], [-0.000178, -0.000185, 0.000205], [-0.00031, 0.000352, -0.000841], [-0.000336, -0.000849, -5.3e-05], [-0.250565, -0.494255, -0.753381], [0.228192, -0.128489, -0.180208], [0.095794, 0.013295, 0.024806], [0.008638, 0.020078, 0.030408], [0.050803, -0.028426, -0.039963]]
57. [[8.2e-05, 6e-05, 4.5e-05], [-0.000105, -2e-06, 1e-06], [0.000162, 0.000269, 0.000411], [0.000695, -0.000445, -0.000665], [-0.000196, 4e-06, -6e-06], [0.001266, 0.001665, 0.002563], [0.000647, 0.002199, 0.003325], [-0.002839, 0.001751, 0.00247], [-0.00575, -0.000106, -0.00046], [-0.00847, -0.011151, -0.017082], [0.06149, -0.034306, -0.048216], [-0.000354, 0.000186, -0.000226], [-0.00031, -0.00062, -0.000592], [-0.000253, -0.000325, 0.000221], [0.000284, -0.000347, 0.00074], [0.000338, 0.000889, 1.7e-05], [-0.01067, -0.022363, -0.034055], [0.030868, -0.017794, -0.024974], [0.054344, 0.006388, 0.012359], [0.059437, 0.120297, 0.182701], [-0.693378, 0.389992, 0.548711]]
Frequencies ( 1/cm, array[57])
1. -240.27
2. 37.21
3. 75.75
4. 104.27
5. 113.04
6. 200.73
7. 269.47
8. 331.76
9. 405.12
10. 420.8
11. 461.05
12. 511.27
13. 630.23
14. 691.23
15. 712.49
16. 725.77
17. 825.46
18. 846.22
19. 873.83
20. 876.64
21. 908.81
22. 972.57
23. 1015.54
24. 1017.39
25. 1038.06
26. 1044.74
27. 1059.0
28. 1091.13
29. 1102.58
30. 1152.69
31. 1157.65
32. 1169.4
33. 1181.98
34. 1271.61
35. 1306.11
36. 1327.18
37. 1371.7
38. 1376.49
39. 1423.76
40. 1463.87
41. 1465.82
42. 1479.3
43. 1499.0
44. 1522.59
45. 1638.46
46. 1659.33
47. 1811.98
48. 3044.42
49. 3052.63
50. 3094.15
51. 3128.51
52. 3132.55
53. 3171.53
54. 3182.86
55. 3192.49
56. 3207.15
57. 3215.85
Intensities
- Ir ( km/mol, array[57])
  1. 0.0
  2. 0.15
  3. 1.62
  4. 0.81
  5. 1.06
  6. 1.6
  7. 6.36
  8. 2.23
  9. 9.55
  10. 0.0
  11. 0.07
  12. 1.78
  13. 0.43
  14. 6.3
  15. 0.14
  16. 76.05
  17. 0.31
  18. 0.22
  19. 0.05
  20. 5.27
  21. 5.17
  22. 0.67
  23. 1.82
  24. 0.08
  25. 0.02
  26. 6.61
  27. 16.78
  28. 18.08
  29. 19.59
  30. 27.07
  31. 91.7
  32. 0.86
  33. 60.78
  34. 2.02
  35. 520.19
  36. 67.96
  37. 4.24
  38. 35.11
  39. 14.74
  40. 6.18
  41. 3.4
  42. 18.17
  43. 6.83
  44. 1.64
  45. 4.39
  46. 13.49
  47. 236.02
  48. 16.74
  49. 17.92
  50. 9.66
  51. 21.31
  52. 12.45
  53. 0.15
  54. 10.65
  55. 13.74
  56. 3.86
  57. 2.0

Package : ORCA
Methods
1. DFT
2. DFT
3. DFT
4. DFT
5. DFT
6. DFT
7. DFT
8. DFT
9. DFT
10. DFT
11. DFT
12. DFT
13. DFT
14. DFT
15. DFT
16. DFT
17. DFT
18. DFT
19. DFT
20. DFT
21. DFT
22. DFT
23. DFT
24. DFT
25. DFT
26. DFT
27. DFT
28. DFT
29. DFT
30. DFT
31. DFT
32. DFT
33. DFT
34. DFT
35. DFT
Success : True
Num cpu : 32
Legacy package version : 5.0.3
Package version : 5.0.3
Basis set : def2-SVP
Warnings
1. Geometry OptimizationSwitching off AutoStartFor restart on a previous wavefunction, please use MOREAD
Info
1. the flag for use of the SHARK integral package has been found!
Input file name : orca.in
Input file contents : ! B3LYP DEF2-SVP OPT FREQ RIJCOSX TightSCF %pal nprocs 32 # Number of cores to use end * xyzfile 0 1 int.xyz
Coord type : xyzfile
Keywords
1. B3LYP
2. DEF2-SVP
3. OPT
4. FREQ
5. RIJCOSX
6. TightSCF
Coords
Memory used : 5104000000
Wall time
1. 0:33:34.275000
Cpu time
1. 17:54:16.800000

Entry: df1b2b1f-eaac-4a46-a5ba-8299e14877e8

Details

DB Entry

Identifiers

Properties

Atoms

Optimization

Vibrations

Fragments

Transitions

Calculation

Raw data

Data

Raw data